diff --git a/bench/POTENTIALS/CH.airebo b/bench/POTENTIALS/CH.airebo deleted file mode 100644 index 3be02a9d8c9c5daa3ef948f5a836b900de63ee15..0000000000000000000000000000000000000000 --- a/bench/POTENTIALS/CH.airebo +++ /dev/null @@ -1,37592 +0,0 @@ -# AI-REBO Brenner/Stuart potential -# need to cite the appropriate papers here - -1.7 rcmin_CC -1.3 rcmin_CH -1.1 rcmin_HH -2.0 rcmax_CC -1.8 rcmax_CH -1.7 rcmax_HH -2.0 rcmaxp_CC -1.6 rcmaxp_CH -1.7 rcmaxp_HH -0.1 smin -2.0 Nmin -3.0 Nmax -3.2 NCmin -3.7 NCmax -0.31346 Q_CC -0.340776 Q_CH -0.370471 Q_HH -4.7465391 alpha_CC -4.1025498 alpha_CH -3.5362986 alpha_HH -10953.544 A_CC -149.94099 A_CH -32.817356 A_HH -12388.792 BIJc_CC1 -17.567065 BIJc_CC2 -30.714932 BIJc_CC3 -32.355187 BIJc_CH1 -0.0 BIJc_CH2 -0.0 BIJc_CH3 -29.632593 BIJc_HH1 -0.0 BIJc_HH2 -0.0 BIJc_HH3 -4.7204523 Beta_CC1 -1.4332132 Beta_CC2 -1.3826913 Beta_CC3 -1.4344581 Beta_CH1 -0.0 Beta_CH2 -0.0 Beta_CH3 -1.7158922 Beta_HH1 -0.0 Beta_HH2 -0.0 Beta_HH3 -0.0 rho_CC -1.09 rho_CH -0.7415887 rho_HH -3.4 rcLJmin_CC -3.025 rcLJmin_CH -2.65 rcLJmin_HH -3.816370964 rcLJmax_CC -3.395447696 rcLJmax_CH -2.974524428 rcLJmax_HH -0.77 bLJmin_CC -0.75 bLJmin_CH -0.32 bLJmin_HH -0.81 bLJmax_CC -0.9 bLJmax_CH -0.42 bLJmax_HH -0.00284 epsilon_CC -0.0020639767 epsilon_CH -0.0015 epsilon_HH -3.4 sigma_CC -3.025 sigma_CH -2.65 sigma_HH -0.3079 epsilonT_CCCC -0.1787 epsilonT_CCCH -0.125 epsilonT_HCCH - -# gC1 and gC2 - -5 --1.0 --0.6666666667 --0.5 --0.3333333333 -1.0 - - 0.2816950000 - 1.0627430000 - 2.1363075000 - 2.5334145000 - 1.5544035000 - 0.3862485000 - 0.2827390000 - 1.0718770000 - 2.1681365000 - 2.5885710000 - 1.6019100000 - 0.4025160000 - 0.6900250000 - 5.4601600000 - 23.0108000000 - 54.9086400000 - 68.6124000000 - 34.7051520000 - 0.2718560918 - 0.4892740137 - -0.4328177539 - -0.5616817383 - 1.2708702246 - -0.0375008379 - - 0.2816950000 - 1.0627430000 - 2.1363075000 - 2.5334145000 - 1.5544035000 - 0.3862485000 - 0.2827390000 - 1.0718770000 - 2.1681365000 - 2.5885710000 - 1.6019100000 - 0.4025160000 - 0.6900250000 - 5.4601600000 - 23.0108000000 - 54.9086400000 - 68.6124000000 - 34.7051520000 - 0.3754514434 - 1.4072691309 - 2.2551320117 - 2.0288747461 - 1.4269207324 - 0.5063519355 - -# gH - -4 --1.0 --0.8333333333 --0.5 -1.0 - - 270.4568000026 - 1549.6358000143 - 3781.7719000316 - 4582.1544000348 - 2721.4308000191 - 630.6336000042 - 16.9534406250 - -21.0823875000 - -102.4683000000 - 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6.2285538676237207e-03 6.1149950163802147e-03 6.0034012832899109e-03 5.8937357920846312e-03 5.7859627326801166e-03 - 5.6800473044990030e-03 5.5759556638887986e-03 5.4736548753111791e-03 5.3731128660109428e-03 5.2742983838981461e-03 - 5.1771809583849582e-03 5.0817308639591330e-03 4.9879190862693046e-03 4.8957172905357560e-03 4.8050977921015592e-03 - 4.7160335289582467e-03 4.6284980360953021e-03 4.5424654215287241e-03 4.4579103438822931e-03 4.3748079913988880e-03 - 4.2931340622749670e-03 4.2128647462132407e-03 4.1339767071033873e-03 4.0564470667446839e-03 3.9802533895282599e-03 - 3.9053736680121076e-03 3.8317863093158128e-03 3.7594701222811860e-03 3.6884043053326127e-03 3.6185684349951674e-03 - 3.5499424550168301e-03 3.4825066660512660e-03 3.4162417158645347e-03 3.3511285900229004e-03 3.2871486030347646e-03 - 3.2242833899080170e-03 3.1625148980992668e-03 3.1018253798278661e-03 3.0421973847258310e-03 2.9836137528083811e-03 - 2.9260576077371064e-03 2.8695123503632708e-03 2.8139616525287708e-03 2.7593894511106498e-03 2.7057799422959966e-03 - 2.6531175760685227e-03 2.6013870509009052e-03 2.5505733086344240e-03 2.5006615295404683e-03 2.4516371275501436e-03 - 2.4034857456453340e-03 2.3561932514012535e-03 2.3097457326723414e-03 2.2641294934160616e-03 2.2193310496436136e-03 - 2.1753371254977782e-03 2.1321346494441173e-03 2.0897107505768314e-03 2.0480527550303662e-03 2.0071481824917164e-03 - 1.9669847428123305e-03 1.9275503327108034e-03 1.8888330325659355e-03 1.8508211032951805e-03 1.8135029833145980e-03 - 1.7768672855772646e-03 1.7409027946878666e-03 1.7055984640891586e-03 1.6709434133182904e-03 1.6369269253308227e-03 - 1.6035384438881917e-03 1.5707675710093030e-03 1.5386040644797400e-03 1.5070378354209296e-03 1.4760589459142243e-03 - 1.4456576066784674e-03 1.4158241748004133e-03 1.3865491515145517e-03 1.3578231800324136e-03 1.3296370434173130e-03 - 1.3019816625059188e-03 1.2748480938728074e-03 1.2482275278369870e-03 1.2221112865106742e-03 1.1964908218862064e-03 - 1.1713577139624703e-03 1.1467036689077198e-03 1.1225205172586891e-03 1.0988002121543120e-03 1.0755348276031765e-03 - 1.0527165567835728e-03 1.0303377103750150e-03 1.0083907149206553e-03 9.8686811121878604e-04 9.6576255274356815e-04 - 9.4506680409354657e-04 9.2477373946662708e-04 9.0487634116191706e-04 8.8536769810608137e-04 8.6624100440530968e-04 - 8.4748955791986991e-04 8.2910675886310736e-04 8.1108610842155551e-04 7.9342120739794852e-04 7.7610575487466887e-04 - 7.5913354689786591e-04 7.4249847518158968e-04 7.2619452583109687e-04 7.1021577808524222e-04 6.9455640307671332e-04 - 6.7921066261025093e-04 6.6417290795844214e-04 6.4943757867335500e-04 6.3499920141575628e-04 6.2085238879914031e-04 - 6.0699183824991856e-04 5.9341233088238896e-04 5.8010873038847818e-04 5.6707598194186137e-04 5.5430911111587280e-04 - 5.4180322281523891e-04 5.2955350022104025e-04 5.1755520374872563e-04 5.0580367001857793e-04 4.9429431083891986e-04 - 4.8302261220136561e-04 4.7198413328763435e-04 4.6117450548847222e-04 4.5058943143359842e-04 4.4022468403297037e-04 - 4.3007610552883886e-04 4.2013960655883260e-04 4.1041116522908330e-04 4.0088682619821882e-04 3.9156269977118005e-04 - 3.8243496100300207e-04 3.7349984881274514e-04 3.6475366510662147e-04 3.5619277391102898e-04 3.4781360051482253e-04 - 3.3961263062063513e-04 3.3158640950565685e-04 3.2373154119109092e-04 3.1604468762060252e-04 3.0852256784754707e-04 - 3.0116195723081836e-04 2.9395968663908575e-04 2.8691264166377101e-04 2.8001776184017647e-04 2.7327203987681688e-04 - 2.6667252089326854e-04 2.6021630166557681e-04 2.5390052988028163e-04 2.4772240339593181e-04 2.4167916951265550e-04 - 2.3576812424967210e-04 2.2998661163024531e-04 2.2433202297460642e-04 2.1880179620031078e-04 2.1339341513026532e-04 - 2.0810440880823181e-04 2.0293235082175821e-04 1.9787485863260665e-04 1.9292959291436311e-04 1.8809425689761319e-04 - 1.8336659572205580e-04 1.7874439579616125e-04 1.7422548416372047e-04 1.6980772787763936e-04 1.6548903338088530e-04 - 1.6126734589430591e-04 1.5714064881157744e-04 1.5310696310104604e-04 1.4916434671449329e-04 1.4531089400280153e-04 - 1.4154473513841234e-04 1.3786403554466153e-04 1.3426699533172857e-04 1.3075184873951283e-04 1.2731686358694039e-04 - 1.2396034072819674e-04 1.2068061351527565e-04 1.1747604726729168e-04 1.1434503874632306e-04 1.1128601563955686e-04 - 1.0829743604811193e-04 1.0537778798212988e-04 1.0252558886227753e-04 9.9739385027582898e-05 9.7017751249615057e-05 - 9.4359290252773662e-05 9.1762632240957511e-05 8.9226434430383569e-05 8.6749380588361721e-05 8.4330180578390864e-05 - 8.1967569911181246e-05 7.9660309301724484e-05 7.7407184232279429e-05 7.5207004521348451e-05 7.3058603898526649e-05 - 7.0960839585107720e-05 6.8912591880629977e-05 6.6912763755002085e-05 6.4960280446513426e-05 6.3054089065330086e-05 - 6.1193158202771814e-05 5.9376477546041213e-05 5.7603057498502742e-05 5.5871928805544500e-05 5.4182142185708361e-05 - 5.2532767967318744e-05 5.0922895730446966e-05 4.9351633954125953e-05 4.7818109668823321e-05 4.6321468114150300e-05 - 4.4860872401664663e-05 4.3435503182825573e-05 4.2044558321957873e-05 4.0687252574273750e-05 3.9362817268785450e-05 - 3.8070499996214428e-05 3.6809564301621984e-05 3.5579289382025496e-05 3.4378969788611451e-05 3.3207915133769052e-05 - 3.2065449802711312e-05 3.0950912669766876e-05 2.9863656819185611e-05 2.8803049270468119e-05 2.7768470708167169e-05 - 2.6759315216115260e-05 2.5774990015931323e-05 2.4814915209964844e-05 2.3878523528387922e-05 2.2965260080560611e-05 - 2.2074582110528148e-05 2.1205958756658535e-05 2.0358870815317476e-05 1.9532810508535560e-05 1.8727281255713447e-05 - 1.7941797449145505e-05 1.7175884233475961e-05 1.6429077288930018e-05 1.5700922618341645e-05 1.4990976337865471e-05 - 1.4298804471386687e-05 1.3623982748522034e-05 1.2966096406226424e-05 1.2324739993882115e-05 1.1699517181902770e-05 - 1.1090040573734860e-05 1.0495931521266495e-05 9.9168199435395021e-06 9.3523441487842465e-06 8.8021506596591475e-06 - 8.2658940417265321e-06 7.7432367350197678e-06 7.2338488887770244e-06 6.7374081991923703e-06 6.2535997501888662e-06 - 5.7821158571569505e-06 5.3226559136389283e-06 4.8749262408651290e-06 4.4386399401326240e-06 4.0135167480073166e-06 - 3.5992828942305738e-06 3.1956709623667747e-06 2.8024197531120341e-06 2.4192741502208947e-06 2.0459849890155880e-06 - 1.6823089274468580e-06 1.3280083196495871e-06 9.8285109196557868e-07 6.4661062138351467e-07 3.1906561636122974e-07 - 0. 0. 0. 0. 0. - - diff --git a/bench/POTENTIALS/Cu_u3.eam b/bench/POTENTIALS/Cu_u3.eam new file mode 120000 index 0000000000000000000000000000000000000000..892d592f813d2e99866298871f3226f11c3503d0 --- /dev/null +++ b/bench/POTENTIALS/Cu_u3.eam @@ -0,0 +1 @@ +../../potentials/Cu_u3.eam \ No newline at end of file diff --git a/bench/POTENTIALS/Ni.adp b/bench/POTENTIALS/Ni.adp deleted file mode 100644 index 7cc301c678bda705c8a88109d63f8736fd4edf71..0000000000000000000000000000000000000000 --- a/bench/POTENTIALS/Ni.adp +++ /dev/null @@ -1,43007 +0,0 @@ -Nickel ADP potential: Mishin et al. Acta Mater 2005 pp 4029 -Data below r=1.5 A is extrapolated -F(rho) data not extrapolated -1 Ni -3001 9.7054386687161695E-04 10000 5.1685168516851690E-04 5.1680000000000001E+00 -28 58.690000 3.520000 bcc -0.0000000000000000E+00 --3.0290737299999999E-02 --5.0634721479999999E-02 --6.9797312240000006E-02 --8.8564051170000005E-02 --1.0717802630000001E-01 --1.2573466940000000E-01 --1.4427463460000001E-01 --1.6281478960000001E-01 --1.8136070720000000E-01 --1.9991233659999999E-01 --2.1846679510000000E-01 --2.3701981929999999E-01 --2.5556654820000002E-01 --2.7410195389999997E-01 --2.9262107840000001E-01 --3.1111916309999998E-01 --3.2959171329999998E-01 --3.4803452779999999E-01 --3.6644370580000002E-01 --3.8481564250000000E-01 --4.0314701679999998E-01 --4.2143477629999998E-01 --4.3967611990000000E-01 --4.5786848019999998E-01 --4.7600950640000000E-01 --4.9409704809999999E-01 --5.1212913940000004E-01 --5.3010398489999999E-01 --5.4801994549999999E-01 --5.6587552679999997E-01 --5.8366936719999996E-01 --6.0140022810000004E-01 --6.1906698350000000E-01 --6.3666861190000001E-01 --6.5420418790000001E-01 --6.7167287529999997E-01 --6.8907391990000000E-01 --7.0640664360000005E-01 --7.2367043900000005E-01 --7.4086476369999998E-01 --7.5798913580000005E-01 --7.7504312980000001E-01 --7.9202637200000003E-01 --8.0893853729999998E-01 --8.2577934590000002E-01 --8.4254855930000006E-01 --8.5924597840000005E-01 --8.7587144029999997E-01 --8.9242481610000002E-01 --9.0890600820000000E-01 --9.2531494839999995E-01 --9.4165159590000003E-01 --9.5791593580000001E-01 --9.7410797689999995E-01 --9.9022775019999998E-01 --1.0062753080000000E+00 --1.0222507210000000E+00 --1.0381540800000000E+00 --1.0539854900000001E+00 --1.0697450749999999E+00 --1.0854329720000000E+00 --1.1010493330000000E+00 --1.1165943210000000E+00 --1.1320681130000001E+00 --1.1474708970000000E+00 --1.1628028710000000E+00 --1.1780642440000000E+00 --1.1932552329999999E+00 --1.2083760649999999E+00 --1.2234269739999999E+00 --1.2384082009999999E+00 --1.2533199970000000E+00 --1.2681626150000000E+00 --1.2829363170000001E+00 --1.2976413720000000E+00 --1.3122780510000001E+00 --1.3268466230000000E+00 --1.3413473300000001E+00 --1.3557803710000000E+00 --1.3701459140000001E+00 --1.3844440910000000E+00 --1.3986750180000000E+00 --1.4128387830000000E+00 --1.4269354599999999E+00 --1.4409651070000000E+00 --1.4549277709999999E+00 --1.4688234890000000E+00 --1.4826522929999999E+00 --1.4964142090000001E+00 --1.5101092580000000E+00 --1.5237374640000001E+00 --1.5372988460000001E+00 --1.5507934280000000E+00 --1.5642212350000000E+00 --1.5775822930000001E+00 --1.5908766360000000E+00 --1.6041043010000000E+00 --1.6172653290000001E+00 --1.6303597679999999E+00 --1.6433876740000000E+00 --1.6563491070000000E+00 --1.6692441370000000E+00 --1.6820728410000001E+00 --1.6948353009999999E+00 --1.7075316100000000E+00 --1.7201618670000001E+00 --1.7327261800000000E+00 --1.7452246659999999E+00 --1.7576574469999999E+00 --1.7700246570000000E+00 --1.7823264360000000E+00 --1.7945629320000001E+00 --1.8067343020000000E+00 --1.8188407110000000E+00 --1.8308823310000000E+00 --1.8428593400000000E+00 --1.8547719279999999E+00 --1.8666202890000001E+00 --1.8784046260000000E+00 --1.8901251480000001E+00 --1.9017820710000000E+00 --1.9133756200000001E+00 --1.9249060240000000E+00 --1.9363735179999999E+00 --1.9477783479999999E+00 --1.9591207589999999E+00 --1.9704010100000000E+00 --1.9816193580000001E+00 --1.9927760720000001E+00 --2.0038714230000001E+00 --2.0149056879999998E+00 --2.0258791480000000E+00 --2.0367920900000001E+00 --2.0476448060000001E+00 --2.0584375929999998E+00 --2.0691707490000000E+00 --2.0798445810000001E+00 --2.0904593960000000E+00 --2.1010155089999998E+00 --2.1115132330000002E+00 --2.1219528880000000E+00 --2.1323347990000001E+00 --2.1426592900000001E+00 --2.1529266909999998E+00 --2.1631373350000000E+00 --2.1732915560000001E+00 --2.1833896920000000E+00 --2.1934320820000002E+00 --2.2034190680000001E+00 --2.2133509960000000E+00 --2.2232282099999998E+00 --2.2330510609999998E+00 --2.2428198970000000E+00 --2.2525350720000001E+00 --2.2621969370000001E+00 --2.2718058490000002E+00 --2.2813621629999998E+00 --2.2908662350000002E+00 --2.3003184260000000E+00 --2.3097190940000001E+00 --2.3190685990000000E+00 --2.3283673029999998E+00 --2.3376155679999999E+00 --2.3468137560000000E+00 --2.3559622290000002E+00 --2.3650613510000000E+00 --2.3741114859999999E+00 --2.3831129970000000E+00 --2.3920662490000000E+00 --2.4009716060000001E+00 --2.4098294320000000E+00 --2.4186400920000000E+00 --2.4274039470000002E+00 --2.4361213639999999E+00 --2.4447927049999998E+00 --2.4534183340000002E+00 --2.4619986130000000E+00 --2.4705339039999998E+00 --2.4790245700000000E+00 --2.4874709710000000E+00 --2.4958734690000002E+00 --2.5042324219999998E+00 --2.5125481900000000E+00 --2.5208211309999999E+00 --2.5290516030000001E+00 --2.5372399630000002E+00 --2.5453865659999999E+00 --2.5534917660000001E+00 --2.5615559189999999E+00 --2.5695793750000000E+00 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--1.4866214033824219E-08 --1.4223413993515892E-08 --1.3601625751322447E-08 --1.3000390679644334E-08 --1.2419252490600745E-08 --1.1857763011146499E-08 --1.1315476808619242E-08 --1.0791954599677132E-08 --1.0286762051513243E-08 --9.7994683074129686E-09 --9.3296495784861910E-09 --8.8768842354633953E-09 --8.4407585245141295E-09 --8.0208619557496970E-09 --7.6167895630817633E-09 --7.2281420904837388E-09 --6.8545232349760602E-09 --6.4955442050555536E-09 --6.1508183849660006E-09 --5.8199666338722945E-09 --5.5026137187817486E-09 --5.1983892543797646E-09 --4.9069292867461168E-09 --4.6278723979633209E-09 --4.3608649466215645E-09 --4.1055556793654406E-09 --3.8616002800722149E-09 --3.6286590616325362E-09 --3.4063965046082363E-09 --3.1944841626415147E-09 --2.9925958610998772E-09 --2.8004132501180830E-09 --2.6176207741868601E-09 --2.4439091723227222E-09 --2.2789745698618595E-09 --2.1225166208134801E-09 --1.9742425760555375E-09 --1.8338618682468397E-09 --1.7010915898259416E-09 --1.5756521986997543E-09 --1.4572697390043510E-09 --1.3456763938851140E-09 --1.2406073222362054E-09 --1.1418056470454685E-09 --1.0490167649383810E-09 --9.6199338384017097E-10 --8.8049227003083141E-10 --8.0427504250002919E-10 --7.3311016287488540E-10 --6.6676864961636898E-10 --6.0502965934625762E-10 --5.4767490229679998E-10 --4.9449289774138324E-10 --4.4527699284214277E-10 --3.9982467175762660E-10 --3.5794087314491195E-10 --3.1943284875747906E-10 --2.8411594159965001E-10 --2.5180851434792234E-10 --2.2233511707284062E-10 --1.9552592807064303E-10 --1.7121460860159049E-10 --1.4924275740892149E-10 --1.2945422976277375E-10 --1.1170072186078897E-10 --9.5837568309496897E-11 --8.1725593636869548E-11 --6.9232035143674366E-11 --5.8227065979996797E-11 --4.8589113817898478E-11 --4.0198998019636638E-11 --3.2944955130422726E-11 --2.6719588764544600E-11 --2.1420266312769912E-11 --1.6951489990687653E-11 --1.3220303816900579E-11 --1.0142115692954298E-11 --7.6350564157245434E-12 --5.6241182526454802E-12 --4.0394621565471332E-12 --2.8152841090332069E-12 --1.8934873635463345E-12 --1.2183351879044278E-12 --7.4250779871519885E-13 --4.2196259985249582E-13 --2.1839191798943897E-13 --9.9035346821695661E-14 --3.5381277322081621E-14 --9.3397035389237926E-15 --4.4862118882457237E-15 --4.3963887862075566E-15 diff --git a/bench/POTENTIALS/Ni.adp b/bench/POTENTIALS/Ni.adp new file mode 120000 index 0000000000000000000000000000000000000000..1c4f62174768775378fd57fd82c37de946c7ba87 --- /dev/null +++ b/bench/POTENTIALS/Ni.adp @@ -0,0 +1 @@ +../../potentials/Ni.adp \ No newline at end of file diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index bde36aa8962d8801315306ae2dd400c4cf2ae00d..ed9825a830564ad6220a65903548c6a4cde21daf 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -37,7 +37,7 @@ include(PreventInSourceBuilds) if(NOT CMAKE_BUILD_TYPE AND NOT CMAKE_CXX_FLAGS) #release comes with -O3 by default - set(CMAKE_BUILD_TYPE Release CACHE STRING "Choose the type of build, options are: None Debug Release RelWithDebInfo MinSizeRel." FORCE) + set(CMAKE_BUILD_TYPE RelWithDebInfo CACHE STRING "Choose the type of build, options are: None Debug Release RelWithDebInfo MinSizeRel." FORCE) endif(NOT CMAKE_BUILD_TYPE AND NOT CMAKE_CXX_FLAGS) string(TOUPPER "${CMAKE_BUILD_TYPE}" BTYPE) @@ -52,10 +52,17 @@ check_for_autogen_files(${LAMMPS_SOURCE_DIR}) include(CheckCCompilerFlag) include(CheckIncludeFileCXX) -if (${CMAKE_CXX_COMPILER_ID} STREQUAL "Intel") +if(${CMAKE_CXX_COMPILER_ID} STREQUAL "Intel") set (CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -restrict") endif() +option(DISABLE_CXX11_REQUIREMENT "Disable check that requires C++11 for compiling LAMMPS" OFF) +if(DISABLE_CXX11_REQUIREMENT) + add_definitions(-DLAMMPS_CXX98) +else() + set(CMAKE_CXX_STANDARD 11) +endif() + # GNU compiler features if (${CMAKE_CXX_COMPILER_ID} STREQUAL "GNU") option(ENABLE_COVERAGE "Enable code coverage" OFF) @@ -133,6 +140,24 @@ foreach(PKG ${DEFAULT_PACKAGES} ${ACCEL_PACKAGES}) option(PKG_${PKG} "Build ${PKG} Package" OFF) endforeach() +###################################################### +# download and unpack support binaries for compilation +# of windows binaries. +###################################################### +if(${CMAKE_SYSTEM_NAME} STREQUAL "Windows") + set(LAMMPS_THIRDPARTY_URL "http://download.lammps.org/thirdparty") + file(DOWNLOAD "${LAMMPS_THIRDPARTY_URL}/opencl-win-devel.tar.gz" "${CMAKE_CURRENT_BINARY_DIR}/opencl-win-devel.tar.gz" + EXPECTED_MD5 2c00364888d5671195598b44c2e0d44d) + execute_process(COMMAND ${CMAKE_COMMAND} -E tar xzf opencl-win-devel.tar.gz WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}) + if(${CMAKE_SYSTEM_PROCESSOR} STREQUAL "x86") + set(OpenCL_LIBRARY "${CMAKE_CURRENT_BINARY_DIR}/OpenCL/lib_win32/libOpenCL.dll") + elseif(${CMAKE_SYSTEM_PROCESSOR} STREQUAL "x86_64") + set(OpenCL_LIBRARY "${CMAKE_CURRENT_BINARY_DIR}/OpenCL/lib_win64/libOpenCL.dll") + endif() + set(OpenCL_INCLUDE_DIR "${CMAKE_CURRENT_BINARY_DIR}/OpenCL/include") +endif() + +###################################################### ###################################################### # packages with special compiler needs or external libs ###################################################### @@ -148,6 +173,7 @@ if(PKG_USER-ADIOS) endif() # do MPI detection after language activation, if MPI for these language is required +set(MPI_CXX_SKIP_MPICXX TRUE) find_package(MPI QUIET) option(BUILD_MPI "Build MPI version" ${MPI_FOUND}) if(BUILD_MPI) @@ -175,11 +201,13 @@ add_definitions(-DLAMMPS_${LAMMPS_SIZES}) set(LAMMPS_API_DEFINES "${LAMMPS_API_DEFINES} -DLAMMPS_${LAMMPS_SIZES}") # posix_memalign is not available on Windows -if(NOT ${CMAKE_SYSTEM_NAME} STREQUAL "Windows") +if(${CMAKE_SYSTEM_NAME} STREQUAL "Windows") + set(LAMMPS_MEMALIGN "0" CACHE STRING "posix_memalign() is not available on Windows" FORCE) +else() set(LAMMPS_MEMALIGN "64" CACHE STRING "enables the use of the posix_memalign() call instead of malloc() when large chunks or memory are allocated by LAMMPS. Set to 0 to disable") - if(NOT ${LAMMPS_MEMALIGN} STREQUAL "0") - add_definitions(-DLAMMPS_MEMALIGN=${LAMMPS_MEMALIGN}) - endif() +endif() +if(NOT ${LAMMPS_MEMALIGN} STREQUAL "0") + add_definitions(-DLAMMPS_MEMALIGN=${LAMMPS_MEMALIGN}) endif() option(LAMMPS_EXCEPTIONS "enable the use of C++ exceptions for error messages (useful for library interface)" OFF) @@ -219,8 +247,7 @@ if(BUILD_OMP) set (CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} ${OpenMP_CXX_FLAGS}") endif() - -if(PKG_MSCG OR PKG_USER-ATC OR PKG_USER-AWPMD OR PKG_USER-PLUMED OR PKG_USER-QUIP OR PKG_LATTE) +if(PKG_MSCG OR PKG_USER-ATC OR PKG_USER-AWPMD OR PKG_USER-QUIP OR PKG_LATTE) find_package(LAPACK) find_package(BLAS) if(NOT LAPACK_FOUND OR NOT BLAS_FOUND) @@ -230,6 +257,7 @@ if(PKG_MSCG OR PKG_USER-ATC OR PKG_USER-AWPMD OR PKG_USER-PLUMED OR PKG_USER-QUI enable_language(Fortran) file(GLOB LAPACK_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/linalg/[^.]*.[fF]) add_library(linalg STATIC ${LAPACK_SOURCES}) + set(BLAS_LIBRARIES linalg) set(LAPACK_LIBRARIES linalg) else() list(APPEND LAPACK_LIBRARIES ${BLAS_LIBRARIES}) @@ -497,10 +525,43 @@ if(BUILD_LIB) if(LAMMPS_DEPS) add_dependencies(lammps ${LAMMPS_DEPS}) endif() + set(LAMMPS_CXX_HEADERS + ${LAMMPS_SOURCE_DIR}/angle.h + ${LAMMPS_SOURCE_DIR}/atom.h + ${LAMMPS_SOURCE_DIR}/bond.h + ${LAMMPS_SOURCE_DIR}/citeme.h + ${LAMMPS_SOURCE_DIR}/comm.h + ${LAMMPS_SOURCE_DIR}/compute.h + ${LAMMPS_SOURCE_DIR}/dihedral.h + ${LAMMPS_SOURCE_DIR}/domain.h + ${LAMMPS_SOURCE_DIR}/error.h + ${LAMMPS_SOURCE_DIR}/fix.h + ${LAMMPS_SOURCE_DIR}/force.h + ${LAMMPS_SOURCE_DIR}/group.h + ${LAMMPS_SOURCE_DIR}/improper.h + ${LAMMPS_SOURCE_DIR}/input.h + ${LAMMPS_SOURCE_DIR}/kspace.h + ${LAMMPS_SOURCE_DIR}/lammps.h + ${LAMMPS_SOURCE_DIR}/lattice.h + ${LAMMPS_SOURCE_DIR}/lmppython.h + ${LAMMPS_SOURCE_DIR}/memory.h + ${LAMMPS_SOURCE_DIR}/modify.h + ${LAMMPS_SOURCE_DIR}/neighbor.h + ${LAMMPS_SOURCE_DIR}/neigh_list.h + ${LAMMPS_SOURCE_DIR}/output.h + ${LAMMPS_SOURCE_DIR}/pair.h + ${LAMMPS_SOURCE_DIR}/pointers.h + ${LAMMPS_SOURCE_DIR}/region.h + ${LAMMPS_SOURCE_DIR}/timer.h + ${LAMMPS_SOURCE_DIR}/universe.h + ${LAMMPS_SOURCE_DIR}/update.h + ${LAMMPS_SOURCE_DIR}/variable.h) + set_target_properties(lammps PROPERTIES OUTPUT_NAME lammps${LAMMPS_LIB_SUFFIX}) set_target_properties(lammps PROPERTIES SOVERSION ${SOVERSION}) install(TARGETS lammps LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR}) install(FILES ${LAMMPS_SOURCE_DIR}/library.h DESTINATION ${CMAKE_INSTALL_INCLUDEDIR}/lammps) + install(FILES ${LAMMPS_CXX_HEADERS} DESTINATION ${CMAKE_INSTALL_INCLUDEDIR}/lammps) configure_file(pkgconfig/liblammps.pc.in ${CMAKE_CURRENT_BINARY_DIR}/liblammps${LAMMPS_LIB_SUFFIX}.pc @ONLY) install(FILES ${CMAKE_CURRENT_BINARY_DIR}/liblammps${LAMMPS_LIB_SUFFIX}.pc DESTINATION ${CMAKE_INSTALL_LIBDIR}/pkgconfig) configure_file(FindLAMMPS.cmake.in ${CMAKE_CURRENT_BINARY_DIR}/FindLAMMPS${LAMMPS_LIB_SUFFIX}.cmake @ONLY) @@ -535,6 +596,7 @@ if(BUILD_TOOLS) enable_language(Fortran) add_executable(chain.x ${LAMMPS_TOOLS_DIR}/chain.f) target_link_libraries(chain.x ${CMAKE_Fortran_IMPLICIT_LINK_LIBRARIES}) + install(TARGETS chain.x DESTINATION ${CMAKE_INSTALL_BINDIR}) endif() enable_language(C) @@ -551,11 +613,11 @@ include(Documentation) ############################################################################### # Install potential and force field files in data directory ############################################################################### -set(LAMMPS_INSTALL_POTENTIALS_DIR ${CMAKE_INSTALL_FULL_DATADIR}/lammps/potentials) -install(DIRECTORY ${LAMMPS_POTENTIALS_DIR} DESTINATION ${LAMMPS_INSTALL_POTENTIALS_DIR}) - -set(LAMMPS_INSTALL_FRC_FILES_DIR ${CMAKE_INSTALL_FULL_DATADIR}/lammps/frc_files) -install(DIRECTORY ${LAMMPS_TOOLS_DIR}/msi2lmp/frc_files/ DESTINATION ${LAMMPS_INSTALL_FRC_FILES_DIR}) +set(LAMMPS_INSTALL_DATADIR ${CMAKE_INSTALL_FULL_DATADIR}/lammps) +install(DIRECTORY ${LAMMPS_POTENTIALS_DIR} DESTINATION ${LAMMPS_INSTALL_DATADIR}) +if(BUILD_TOOLS) + install(DIRECTORY ${LAMMPS_TOOLS_DIR}/msi2lmp/frc_files DESTINATION ${LAMMPS_INSTALL_DATADIR}) +endif() configure_file(etc/profile.d/lammps.sh.in ${CMAKE_BINARY_DIR}/etc/profile.d/lammps.sh @ONLY) configure_file(etc/profile.d/lammps.csh.in ${CMAKE_BINARY_DIR}/etc/profile.d/lammps.csh @ONLY) @@ -673,5 +735,10 @@ if(PKG_KOKKOS) message(STATUS "Kokkos Arch: ${KOKKOS_ARCH}") endif() if(PKG_KSPACE) - message(STATUS "Using ${FFT} as FFT") + message(STATUS "Using ${FFT} as primary FFT library") + if(FFT_SINGLE) + message(STATUS "Using single precision FFTs") + else() + message(STATUS "Using double precision FFTs") + endif() endif() diff --git a/cmake/Modules/FindKIM-API.cmake b/cmake/Modules/FindKIM-API.cmake index 5108b0f98c42acfc2a3fcec2a4fc7e557470148c..17c195e62f515752d893118cd9a0d08e0ad8ae58 100644 --- a/cmake/Modules/FindKIM-API.cmake +++ b/cmake/Modules/FindKIM-API.cmake @@ -37,6 +37,26 @@ # KIM-API-CMAKE_Fortran_COMPILER # +function(_KIMAPI_GET_VERSION _OUT_ver _version_hdr) + if(NOT EXISTS ${_version_hdr}) + message(FATAL_ERROR "Header file ${_version_hdr} not found (check value of KIM-API_INCLUDE_DIR)") + endif() + foreach(_var KIM_VERSION_MAJOR KIM_VERSION_MINOR KIM_VERSION_PATCH) + file(STRINGS ${_version_hdr} _contents REGEX "#define ${_var}[ \t]+") + if(_contents) + string(REGEX REPLACE ".*#define ${_var}[ \t]+([0-9]+).*" "\\1" _${_var} "${_contents}") + if(${_${_var}} STREQUAL "") + message(FATAL_ERROR "Version parsing failed for ${_var} in ${_version_hdr}, got empty return!") + elseif(NOT ${_${_var}} MATCHES "^[0-9]+$") + message(FATAL_ERROR "Version parsing failed for ${_var} in ${_version_hdr}, excepted a number but got ${_${_var}}!") + endif() + else() + message(FATAL_ERROR "No ${_var} line found in include file ${_version_hdr}") + endif() + endforeach() + set(${_OUT_ver} ${_KIM_VERSION_MAJOR}.${_KIM_VERSION_MINOR}.${_KIM_VERSION_PATCH} PARENT_SCOPE) +endfunction() + if(KIM-API_FIND_QUIETLY) set(REQ_OR_QUI "QUIET") else() @@ -54,6 +74,12 @@ if(KIM-API_FOUND) pkg_get_variable(KIM-API_CMAKE_Fortran_COMPILER libkim-api CMAKE_Fortran_COMPILER) endif() +if(KIM-API_INCLUDEDIR) + _KIMAPI_GET_VERSION(KIM-API_VERSION ${KIM-API_INCLUDEDIR}/KIM_Version.h) +else() + set(KIM-API_VERSION 0) +endif() + # handle the QUIETLY and REQUIRED arguments and set KIM-API_FOUND to TRUE # if all listed variables are TRUE -find_package_handle_standard_args(KIM-API REQUIRED_VARS KIM-API_LIBRARIES) +find_package_handle_standard_args(KIM-API REQUIRED_VARS KIM-API_LIBRARIES VERSION_VAR KIM-API_VERSION) diff --git a/cmake/Modules/Packages/KIM.cmake b/cmake/Modules/Packages/KIM.cmake index 8815f73881b71e1c98780e62043eaf1e4b4983f2..8d172257600317ba4964f3ca167430cbd223476d 100644 --- a/cmake/Modules/Packages/KIM.cmake +++ b/cmake/Modules/Packages/KIM.cmake @@ -1,4 +1,5 @@ if(PKG_KIM) + set(KIM-API_MIN_VERSION 2.1) find_package(CURL) if(CURL_FOUND) include_directories(${CURL_INCLUDE_DIRS}) @@ -7,8 +8,18 @@ if(PKG_KIM) endif() find_package(KIM-API QUIET) if(KIM-API_FOUND) - set(DOWNLOAD_KIM_DEFAULT OFF) + if (KIM-API_VERSION VERSION_LESS ${KIM-API_MIN_VERSION}) + if ("${DOWNLOAD_KIM}" STREQUAL "") + message(WARNING "Unsuitable KIM-API version \"${KIM-API_VERSION}\" found, but required is at least \"${KIM-API_MIN_VERSION}\". Default behavior set to download and build our own.") + endif() + set(DOWNLOAD_KIM_DEFAULT ON) + else() + set(DOWNLOAD_KIM_DEFAULT OFF) + endif() else() + if ("${DOWNLOAD_KIM}" STREQUAL "") + message(WARNING "KIM-API package not found. Default behavior set to download and build our own") + endif() set(DOWNLOAD_KIM_DEFAULT ON) endif() option(DOWNLOAD_KIM "Download KIM-API from OpenKIM instead of using an already installed one" ${DOWNLOAD_KIM_DEFAULT}) @@ -17,12 +28,16 @@ if(PKG_KIM) message(FATAL_ERROR "Cannot build downloaded KIM-API library with Ninja build tool") endif() message(STATUS "KIM-API download requested - we will build our own") - enable_language(C) - enable_language(Fortran) + include(CheckLanguage) include(ExternalProject) + enable_language(C) + check_language(Fortran) + if(NOT CMAKE_Fortran_COMPILER) + message(FATAL_ERROR "Compiling the KIM-API library requires a Fortran compiler") + endif() ExternalProject_Add(kim_build - URL https://s3.openkim.org/kim-api/kim-api-2.0.2.txz - URL_MD5 537d9c0abd30f85b875ebb584f9143fa + URL https://s3.openkim.org/kim-api/kim-api-2.1.3.txz + URL_MD5 6ee829a1bbba5f8b9874c88c4c4ebff8 BINARY_DIR build CMAKE_ARGS -DCMAKE_C_COMPILER=${CMAKE_C_COMPILER} -DCMAKE_CXX_COMPILER=${CMAKE_CXX_COMPILER} @@ -35,7 +50,7 @@ if(PKG_KIM) set(KIM-API_LDFLAGS ${INSTALL_DIR}/${CMAKE_INSTALL_LIBDIR}/libkim-api${CMAKE_SHARED_LIBRARY_SUFFIX}) list(APPEND LAMMPS_DEPS kim_build) else() - find_package(KIM-API REQUIRED) + find_package(KIM-API ${KIM-API_MIN_VERSION} REQUIRED) endif() list(APPEND LAMMPS_LINK_LIBS "${KIM-API_LDFLAGS}") include_directories(${KIM-API_INCLUDE_DIRS}) diff --git a/cmake/Modules/Packages/KOKKOS.cmake b/cmake/Modules/Packages/KOKKOS.cmake index 2f7d40180201b37f0fab715b5e396324044766ec..cc1e0516296b058e77c58983166f84deb31011d9 100644 --- a/cmake/Modules/Packages/KOKKOS.cmake +++ b/cmake/Modules/Packages/KOKKOS.cmake @@ -17,12 +17,15 @@ if(PKG_KOKKOS) ${KOKKOS_PKG_SOURCES_DIR}/atom_vec_kokkos.cpp ${KOKKOS_PKG_SOURCES_DIR}/comm_kokkos.cpp ${KOKKOS_PKG_SOURCES_DIR}/comm_tiled_kokkos.cpp + ${KOKKOS_PKG_SOURCES_DIR}/min_kokkos.cpp + ${KOKKOS_PKG_SOURCES_DIR}/min_linesearch_kokkos.cpp ${KOKKOS_PKG_SOURCES_DIR}/neighbor_kokkos.cpp ${KOKKOS_PKG_SOURCES_DIR}/neigh_list_kokkos.cpp ${KOKKOS_PKG_SOURCES_DIR}/neigh_bond_kokkos.cpp ${KOKKOS_PKG_SOURCES_DIR}/fix_nh_kokkos.cpp ${KOKKOS_PKG_SOURCES_DIR}/nbin_kokkos.cpp ${KOKKOS_PKG_SOURCES_DIR}/npair_kokkos.cpp + ${KOKKOS_PKG_SOURCES_DIR}/npair_halffull_kokkos.cpp ${KOKKOS_PKG_SOURCES_DIR}/domain_kokkos.cpp ${KOKKOS_PKG_SOURCES_DIR}/modify_kokkos.cpp) @@ -38,6 +41,7 @@ if(PKG_KOKKOS) # register kokkos-only styles RegisterNBinStyle(${KOKKOS_PKG_SOURCES_DIR}/nbin_kokkos.h) RegisterNPairStyle(${KOKKOS_PKG_SOURCES_DIR}/npair_kokkos.h) + RegisterNPairStyle(${KOKKOS_PKG_SOURCES_DIR}/npair_halffull_kokkos.h) if(PKG_USER-DPD) get_property(KOKKOS_PKG_SOURCES GLOBAL PROPERTY KOKKOS_PKG_SOURCES) diff --git a/cmake/Modules/Packages/KSPACE.cmake b/cmake/Modules/Packages/KSPACE.cmake index 6938a93a3667dcbc337105172060c32d9c5b4cbb..63c42baf2d5c0bb17fce96f85dfc99fe84b6eede 100644 --- a/cmake/Modules/Packages/KSPACE.cmake +++ b/cmake/Modules/Packages/KSPACE.cmake @@ -1,5 +1,5 @@ if(PKG_KSPACE) - option(FFT_SINGLE "Use single precision FFT instead of double" OFF) + option(FFT_SINGLE "Use single precision FFTs instead of double precision FFTs" OFF) set(FFTW "FFTW3") if(FFT_SINGLE) set(FFTW "FFTW3F") @@ -7,26 +7,30 @@ if(PKG_KSPACE) endif() find_package(${FFTW} QUIET) if(${FFTW}_FOUND) - set(FFT "${FFTW}" CACHE STRING "FFT library for KSPACE package") + set(FFT "FFTW3" CACHE STRING "FFT library for KSPACE package") else() set(FFT "KISS" CACHE STRING "FFT library for KSPACE package") endif() - set(FFT_VALUES KISS ${FFTW} MKL) + set(FFT_VALUES KISS FFTW3 MKL) set_property(CACHE FFT PROPERTY STRINGS ${FFT_VALUES}) validate_option(FFT FFT_VALUES) string(TOUPPER ${FFT} FFT) - if(NOT FFT STREQUAL "KISS") - find_package(${FFT} REQUIRED) - if(NOT FFT STREQUAL "FFTW3F") - add_definitions(-DFFT_FFTW) - else() - add_definitions(-DFFT_${FFT}) - endif() - include_directories(${${FFT}_INCLUDE_DIRS}) - list(APPEND LAMMPS_LINK_LIBS ${${FFT}_LIBRARIES}) + + if(FFT STREQUAL "FFTW3") + find_package(${FFTW} REQUIRED) + add_definitions(-DFFT_FFTW3) + include_directories(${${FFTW}_INCLUDE_DIRS}) + list(APPEND LAMMPS_LINK_LIBS ${${FFTW}_LIBRARIES}) + elseif(FFT STREQUAL "MKL") + find_package(MKL REQUIRED) + add_definitions(-DFFT_MKL) + include_directories(${MKL_INCLUDE_DIRS}) + list(APPEND LAMMPS_LINK_LIBS ${MKL_LIBRARIES}) else() + # last option is KISSFFT add_definitions(-DFFT_KISS) endif() + set(FFT_PACK "array" CACHE STRING "Optimization for FFT") set(FFT_PACK_VALUES array pointer memcpy) set_property(CACHE FFT_PACK PROPERTY STRINGS ${FFT_PACK_VALUES}) diff --git a/cmake/Modules/Packages/USER-PLUMED.cmake b/cmake/Modules/Packages/USER-PLUMED.cmake index 500558fc72c4942903cd8e0bca9aa49f13c6a3c9..5c35e13bda33bd3b7592581694964b35fdc5482a 100644 --- a/cmake/Modules/Packages/USER-PLUMED.cmake +++ b/cmake/Modules/Packages/USER-PLUMED.cmake @@ -1,11 +1,23 @@ if(PKG_USER-PLUMED) - find_package(GSL REQUIRED) set(PLUMED_MODE "static" CACHE STRING "Linkage mode for Plumed2 library") set(PLUMED_MODE_VALUES static shared runtime) set_property(CACHE PLUMED_MODE PROPERTY STRINGS ${PLUMED_MODE_VALUES}) validate_option(PLUMED_MODE PLUMED_MODE_VALUES) string(TOUPPER ${PLUMED_MODE} PLUMED_MODE) + set(PLUMED_LINK_LIBS "") + if(PLUMED_MODE STREQUAL "STATIC") + find_package(LAPACK REQUIRED) + find_package(BLAS REQUIRED) + find_package(GSL REQUIRED) + list(APPEND LAPACK_LIBRARIES ${BLAS_LIBRARIES}) + list(APPEND PLUMED_LINK_LIBS ${LAPACK_LIBRARIES} ${GSL_LIBRARIES}) + find_package(ZLIB QUIET) + if(ZLIB_FOUND) + list(APPEND PLUMED_LINK_LIBS ${ZLIB_LIBRARIES}) + endif() + endif() + find_package(PkgConfig QUIET) set(DOWNLOAD_PLUMED_DEFAULT ON) if(PKG_CONFIG_FOUND) @@ -37,8 +49,8 @@ if(PKG_USER-PLUMED) message(STATUS "PLUMED download requested - we will build our own") include(ExternalProject) ExternalProject_Add(plumed_build - URL https://github.com/plumed/plumed2/releases/download/v2.5.1/plumed-src-2.5.1.tgz - URL_MD5 c2a7b519e32197a120cdf47e0f194f81 + URL https://github.com/plumed/plumed2/releases/download/v2.5.2/plumed-src-2.5.2.tgz + URL_MD5 bd2f18346c788eb54e1e52f4f6acf41a BUILD_IN_SOURCE 1 CONFIGURE_COMMAND /configure --prefix= ${CONFIGURE_REQUEST_PIC} @@ -53,11 +65,11 @@ if(PKG_USER-PLUMED) list(APPEND LAMMPS_DEPS plumed_build) if(PLUMED_MODE STREQUAL "STATIC") add_definitions(-D__PLUMED_WRAPPER_CXX=1) - list(APPEND LAMMPS_LINK_LIBS ${PLUMED_INSTALL_DIR}/lib/libplumed.a ${GSL_LIBRARIES} ${LAPACK_LIBRARIES} ${CMAKE_DL_LIBS}) + list(APPEND LAMMPS_LINK_LIBS ${PLUMED_INSTALL_DIR}/lib/libplumed.a ${PLUMED_LINK_LIBS} ${CMAKE_DL_LIBS}) elseif(PLUMED_MODE STREQUAL "SHARED") - list(APPEND LAMMPS_LINK_LIBS ${PLUMED_INSTALL_DIR}/lib/libplumed.so ${PLUMED_INSTALL_DIR}/lib/libplumedKernel.so ${CMAKE_DL_LIBS}) + list(APPEND LAMMPS_LINK_LIBS ${PLUMED_INSTALL_DIR}/lib/libplumed${CMAKE_SHARED_LIBRARY_SUFFIX} ${PLUMED_INSTALL_DIR}/lib/libplumedKernel${CMAKE_SHARED_LIBRARY_SUFFIX} ${CMAKE_DL_LIBS}) elseif(PLUMED_MODE STREQUAL "RUNTIME") - add_definitions(-D__PLUMED_HAS_DLOPEN=1 -D__PLUMED_DEFAULT_KERNEL=${PLUMED_INSTALL_DIR}/lib/libplumedKernel.so) + add_definitions(-D__PLUMED_HAS_DLOPEN=1 -D__PLUMED_DEFAULT_KERNEL=${PLUMED_INSTALL_DIR}/lib/libplumedKernel${CMAKE_SHARED_LIBRARY_SUFFIX}) list(APPEND LAMMPS_LINK_LIBS ${PLUMED_INSTALL_DIR}/lib/libplumedWrapper.a -rdynamic ${CMAKE_DL_LIBS}) endif() set(PLUMED_INCLUDE_DIRS "${PLUMED_INSTALL_DIR}/include") @@ -70,7 +82,7 @@ if(PKG_USER-PLUMED) elseif(PLUMED_MODE STREQUAL "SHARED") include(${PLUMED_LIBDIR}/plumed/src/lib/Plumed.cmake.shared) elseif(PLUMED_MODE STREQUAL "RUNTIME") - add_definitions(-D__PLUMED_HAS_DLOPEN=1 -D__PLUMED_DEFAULT_KERNEL=${PLUMED_LIBDIR}/libplumedKernel.so) + add_definitions(-D__PLUMED_HAS_DLOPEN=1 -D__PLUMED_DEFAULT_KERNEL=${PLUMED_LIBDIR}/libplumedKernel${CMAKE_SHARED_LIBRARY_SUFFIX}) include(${PLUMED_LIBDIR}/plumed/src/lib/Plumed.cmake.runtime) endif() list(APPEND LAMMPS_LINK_LIBS ${PLUMED_LOAD}) diff --git a/cmake/Modules/Packages/VORONOI.cmake b/cmake/Modules/Packages/VORONOI.cmake index 5ce974a7ae701baea0e3aa2def430a18c351c5e9..89fa70bf9801de4750fa84b2af6e64943e631815 100644 --- a/cmake/Modules/Packages/VORONOI.cmake +++ b/cmake/Modules/Packages/VORONOI.cmake @@ -18,8 +18,12 @@ if(PKG_VORONOI) else() set(VORO_BUILD_CFLAGS "${CMAKE_CXX_FLAGS} ${CMAKE_CXX_FLAGS_${BTYPE}}") endif() - string(APPEND VORO_BUILD_CFLAGS ${CMAKE_CXX_FLAGS}) - set(VORO_BUILD_OPTIONS CXX=${CMAKE_CXX_COMPILER} CFLAGS=${VORO_BUILD_CFLAGS}) + if(APPLE) + get_filename_component(VORO_CXX ${CMAKE_CXX_COMPILER} NAME_WE) + set(VORO_BUILD_OPTIONS CXX=${VORO_CXX} CFLAGS=${VORO_BUILD_CFLAGS}) + else() + set(VORO_BUILD_OPTIONS CXX=${CMAKE_CXX_COMPILER} CFLAGS=${VORO_BUILD_CFLAGS}) + endif() ExternalProject_Add(voro_build URL https://download.lammps.org/thirdparty/voro++-0.4.6.tar.gz diff --git a/cmake/README.md b/cmake/README.md index c11326f9d5d37bda7806cdb0cdf90bd24f0074d2..01b6f6a60e805425c178f2f83ee95aa962540dbf 100644 --- a/cmake/README.md +++ b/cmake/README.md @@ -33,12 +33,17 @@ tasks, act as a reference and provide examples of typical use cases. * [Package-Specific Configuration Options](#package-specific-configuration-options) * [KSPACE Package](#kspace-package) * [MKL](#mkl) - * [FFTW2](#fftw2) * [FFTW3](#fftw3) + * [BLAS](#blas) * [LAPACK](#lapack) * [PYTHON Package](#python-package) * [GPU Package](#gpu-package) + * [MESSAGE Package](#message-package) + * [MSCG Package](#mscg-package) * [VORONOI Package](#voronoi-package) + * [USER-LATTE Package](#user-latte-package) + * [USER-PLUMED Package](#user-plumed-package) + * [USER-SCAFACOS Package](#user-scafacos-package) * [USER-SMD Package](#user-smd-package) * [Optional Features](#optional-features) * [zlib support](#zlib-support) @@ -50,8 +55,6 @@ tasks, act as a reference and provide examples of typical use cases. * [Building with GNU Compilers](#building-with-gnu-compilers) * [Building with Intel Compilers](#building-with-intel-compilers) * [Building with LLVM/Clang Compilers](#building-with-llvmclang-compilers) - * [Examples](#examples) - ## Quick Start for the Impatient If you want to skip ahead and just run the compilation using `cmake`, please @@ -205,8 +208,10 @@ cmake -C ../cmake/presets/all_on.cmake -C ../cmake/presets/nolib.cmake -D PKG_GP Controls if debugging symbols are added to the generated binaries
-
Release (default)
+
RelWithDebInfo (default)
+
Release
Debug
+
MinSizeRel
@@ -249,6 +254,16 @@ cmake -C ../cmake/presets/all_on.cmake -C ../cmake/presets/nolib.cmake -D PKG_GP + + LAMMPS_LONGLONG_TO_LONG + Workaround if your system or MPI version does not recognize long long data types + +
+
off (default)
+
on
+
+ + LAMMPS_MEMALIGN controls the alignment of blocks of memory allocated by LAMMPS @@ -271,7 +286,16 @@ cmake -C ../cmake/presets/all_on.cmake -C ../cmake/presets/nolib.cmake -D PKG_GP LAMMPS_MACHINE - allows appending a machine suffix to the generate LAMMPS binary + allows appending a machine suffix to the generated LAMMPS binary + +
+
*none* (default)
+
+ + + + LAMMPS_LIB_SUFFIX + allows appending a suffix to the generated LAMMPS library
*none* (default)
@@ -319,8 +343,8 @@ cmake -C ../cmake/presets/all_on.cmake -C ../cmake/presets/nolib.cmake -D PKG_GP - LAMMPS_LONGLONG_TO_LONG - Workaround if your system or MPI version does not recognize long long data types + BUILD_TOOLS + control whether to build LAMMPS tools
off (default)
@@ -561,23 +585,6 @@ cmake -C ../cmake/presets/all_on.cmake -C ../cmake/presets/nolib.cmake -D PKG_GP
- - PKG_MEAM - -

A pair style for the modified embedded atom (MEAM) potential.

- -

Please note that the MEAM package has been superseded by the USER-MEAMC package, -which is a direct translation of the MEAM package to C++. USER-MEAMC contains -additional optimizations making it run faster than MEAM on most machines, while -providing the identical features and USER interface.

- - -
-
off (default)
-
on
-
- - PKG_MISC @@ -634,21 +641,6 @@ providing the identical features and USER interface.

- - PKG_REAX - - A pair style which wraps a Fortran library which implements the ReaxFF - potential, which is a universal reactive force field. See the USER-REAXC - package for an alternate implementation in C/C++. Also a fix reax/bonds - command for monitoring molecules as bonds are created and destroyed. - - -
-
off (default)
-
on
-
- - PKG_REPLICA @@ -695,6 +687,16 @@ providing the identical features and USER interface.

+ + PKG_SPIN + Model atomic magnetic spins classically, coupled to atoms moving in the usual manner via MD. Various pair, fix, and compute styles. + +
+
off (default)
+
on
+
+ + PKG_SNAP @@ -757,6 +759,16 @@ providing the identical features and USER interface.

+ + PKG_MESSAGE + Commands to use LAMMPS as either a client or server and couple it to another application. + +
+
off (default)
+
on
+
+ + PKG_MSCG @@ -811,6 +823,18 @@ providing the identical features and USER interface.

+ + PKG_VORONOI + + A compute command which calculates the Voronoi tesselation of a collection of atoms by wrapping the Voro++ library. This can be used to calculate the local volume or each atoms or its near neighbors. + + +
+
off (default)
+
on
+
+ + @@ -825,6 +849,16 @@ providing the identical features and USER interface.

+ + PKG_USER-ADIOS + ADIOS is a high-performance I/O library. This package implements the dump “atom/adios” and dump “custom/adios” commands to write data using the ADIOS library. + +
+
off (default)
+
on
+
+ + PKG_USER-ATC @@ -853,6 +887,18 @@ providing the identical features and USER interface.

+ + PKG_USER-BOCS + + This package provides fix bocs, a modified version of fix npt which includes the pressure correction to the barostat as outlined in: N. J. H. Dunn and W. G. Noid, “Bottom-up coarse-grained models that accurately describe the structure, pressure, and compressibility of molecular liquids,” J. Chem. Phys. 143, 243148 (2015). + + +
+
off (default)
+
on
+
+ + PKG_USER-CGDNA @@ -1142,6 +1188,30 @@ providing the identical features and USER interface.

+ + PKG_USER-PLUMED + + The fix plumed command allows you to use the PLUMED free energy plugin for molecular dynamics to analyze and bias your LAMMPS trajectory on the fly. The PLUMED library is called from within the LAMMPS input script by using the fix plumed command. + + +
+
off (default)
+
on
+
+ + + + PKG_USER-PTM + + A compute ptm/atom command that calculates local structure characterization using the Polyhedral Template Matching methodology. + + +
+
off (default)
+
on
+
+ + PKG_USER-QTB @@ -1197,6 +1267,33 @@ providing the identical features and USER interface.

+ + PKG_USER-SCAFACOS + + A KSpace style which wraps the ScaFaCoS Coulomb solver library to compute long-range Coulombic interactions. + + +
+
off (default)
+
on
+
+ + + + PKG_USER-SDPD + + A pair style for smoothed dissipative particle dynamics (SDPD), which is an + extension of smoothed particle hydrodynamics (SPH) to mesoscale where thermal + fluctuations are important (see the USER-SPH package). Also two fixes for + moving and rigid body integration of SPH/SDPD particles (particles of + atom_style meso). + +
+
off (default)
+
on
+
+ + PKG_USER-SMD @@ -1280,6 +1377,23 @@ providing the identical features and USER interface.

+ + PKG_USER-YAFF + + Some potentials that are also implemented in the Yet Another Force Field (YAFF) code. + The expressions and their use are discussed in the following papers: + + + +
+
off (default)
+
on
+
+ + @@ -1300,14 +1414,27 @@ providing the identical features and USER interface.

FFT

FFT library for KSPACE package

-

If either MKL or FFTW is selected cmake will try to locate these libraries automatically. To control which one should be used please see the options below for each FFT library.

+

If either MKL or FFTW is selected cmake will try to locate + these libraries automatically. To control which one should be used please see + the options below for each FFT library. Otherwise it will default to KISS + FFT.

-
KISS
FFTW3
FFTW2
MKL
+
KISS (default)
+
+ + + + FFT_SINGLE + Use single-precision floating-point in FFT + +
+
off (default = double precision)
+
on
@@ -1325,7 +1452,7 @@ providing the identical features and USER interface.

-### MKL +### FFTW3 @@ -1337,23 +1464,21 @@ providing the identical features and USER interface.

- - + + - - + +
MKL_INCLUDE_DIRSFFTW3_INCLUDE_DIRSpath to FFTW3 include files
MKL_LIBRARIESFFTW3_LIBRARIESlist of paths to FFTW3 libraries
-TODO static vs dynamic linking - -### FFTW2 +### MKL @@ -1365,51 +1490,32 @@ TODO static vs dynamic linking - - + + - - + +
FFTW2_INCLUDE_DIRSMKL_INCLUDE_DIRSpath to MKL include files
FFTW2_LIBRARIESMKL_LIBRARIESlist of paths to MKL libraries
-### FFTW3 +### BLAS - - - - - - - - - - - - - - - - - - - - -
OptionDescriptionValues
FFTW3_INCLUDE_DIRS -
FFTW3_LIBRARIES -
+See [FindBLAS documentation](https://cmake.org/cmake/help/latest/module/FindBLAS.html) ### LAPACK -TODO + +See [FindLAPACK documentation](https://cmake.org/cmake/help/latest/module/FindLAPACK.html) ### PYTHON Package +See [FindPYTHON documentation](https://cmake.org/cmake/help/latest/module/FindPython.html) + ### USER-INTEL Package @@ -1499,10 +1605,11 @@ target API. @@ -1534,13 +1641,273 @@ target API.
sm_20 (Fermi)
-
sm_30 (Kepler)
+
sm_30 (Kepler) (default)
sm_50 (Maxwell)
sm_60 (Pascal)
sm_70 (Volta)
+
sm_75 (Turing)
+### KIM Package + +Requires installation of the KIM library with API v2 + +If `DOWNLOAD_KIM` is set, the KIM library will be downloaded and built inside +the CMake build directory. If the KIM library is already on your system (in a +location CMake cannot find it), set the `PKG_CONFIG_PATH` environment variable +so that `libkim-api` can be found. + + + + + + + + + + + + + + + + +
OptionDescriptionValues
DOWNLOAD_KIMDownload KIM API v2 and compile it as part of the build. +
+
off (default)
+
on
+
+
+ +### MESSAGE Package + +This package can optionally include support for messaging via sockets, using the open-source [ZeroMQ library](http://zeromq.org/), which must be installed on your system. + + + + + + + + + + + + + + + + + + + + + + + + + + +
OptionDescriptionValues
MESSAGE_ZMQBuild with ZeroMQ support +
+
off (default)
+
on
+
+
ZMQ_LIBRARY + ZMQ library file (only needed if at custom location) + +
ZMG_INCLUDE_DIR + Provide include directory of existing ZMQ installation (only needed if at custom location) + +
+ +### MSCG Package + +Requires installation of the MSCG library + + + + + + + + + + + + + + + + + + + + + + + + + + +
OptionDescriptionValues
DOWNLOAD_MSCGDownload MSCG and compile it as part of the build +
+
off (default)
+
on
+
+
MSCG_LIBRARY + MSCG library file (only needed if at custom location) + +
MSCG_INCLUDE_DIR + Provide include directory of existing MSCG installation (only needed if at custom location) + +
+ ### VORONOI Package -TODO +Requires installation of the Voro++ library + + + + + + + + + + + + + + + + + + + + + + + + + + +
OptionDescriptionValues
DOWNLOAD_VORODownload Voro++ and compile it as part of the build +
+
off (default)
+
on
+
+
VORO_LIBRARY + Voro++ library file (only needed if at custom location) + +
VORO_INCLUDE_DIR + Provide include directory of existing Voro++ installation (only needed if at custom location) + +
+ +### USER-LATTE Package + +Requires installation of the LATTE library + + + + + + + + + + + + + + + + + + + + + +
OptionDescriptionValues
DOWNLOAD_LATTEDownload LATTE and compile it as part of the build +
+
off (default)
+
on
+
+
LATTE_LIBRARY + LATTE library file (only needed if at custom location) + +
+ +### USER-PLUMED Package + +Requires installation of the PLUMED library + + + + + + + + + + + + + + + + + + + + + +
OptionDescriptionValues
DOWNLOAD_PLUMEDDownload PLUMED and compile it as part of the build +
+
off (default)
+
on
+
+
PLUMED_MODE + Determines the linkage mode for the PLUMED library. + +
+
static (default)
+
shared
+
runtime
+
+
+ +### USER-LATTE Package + +Requires installation of the LATTE library + + + + + + + + + + + + + + + + + + + + + +
OptionDescriptionValues
DOWNLOAD_LATTEDownload LATTE and compile it as part of the build +
+
off (default)
+
on
+
+
LATTE_LIBRARY + LATTE library file (only needed if at custom location) + +
### USER-SMD Package -Requires a Eigen3 installation +Requires installation of the Eigen3 library @@ -1551,9 +1918,64 @@ Requires a Eigen3 installation + + + + + - + + + + +
DOWNLOAD_EIGEN3Download Eigen3 and compile it as part of the build +
+
off (default)
+
on
+
+
EIGEN3_INCLUDE_DIR + Provide include directory of existing Eigen3 installation (only needed if at custom location) + +
+ + +### USER-SCAFACOS Package + +To build with this package, you must download and build the [ScaFaCoS Coulomb solver library](http://www.scafacos.de/) + + + + + + + + + + + + + + + + + + + + + + + @@ -1791,5 +2213,82 @@ cmake -D CMAKE_C_COMPILER=icc -D CMAKE_CXX_COMPILER=icpc -D CMAKE_Fortran_COMPIL cmake -D CMAKE_C_COMPILER=clang -D CMAKE_CXX_COMPILER=clang++ -D CMAKE_Fortran_COMPILER=flang ../cmake ``` +## LAMMPS Developer Options -## Examples + +
OptionDescriptionValues
DOWNLOAD_SCAFACOSDownload SCAFACOS and compile it as part of the build +
+
off (default)
+
on
+
+
SCAFACOS_LIBRARY + SCAFACOS library file (only needed if at custom location) + +
SCAFACOS_INCLUDE_DIR + SCAFACOS include directory (only needed if at custom location) +
+ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +
OptionDescriptionValues
ENABLE_TESTINGControl wheather to add tests via CTest +
+
off (default)
+
on
+
+
LAMMPS_TESTING_SOURCE_DIRCustom location of lammps-testing repository (optional). If not specified it will download it via Git +
LAMMPS_TESTING_GIT_TAGIf lammps-testing repository is cloned, this is the tag/commit that will be checked out +
+
master (default)
+
+
ENABLE_COVERAGEEnables code coverage support via gcov and adds a gcovr build target to generate a coverage report. +
+
off (default)
+
on
+
+
ENABLE_SANITIZE_ADDRESSEnables Address Sanitizer support when compiling using GCC or Clang for detecting memory leaks in binaries while running them. See https://clang.llvm.org/docs/AddressSanitizer.html +
+
off (default)
+
on
+
+
ENABLE_SANITIZE_UNDEFINEDEnables Undefined Behavior Sanitizer support when compiling using GCC or Clang for detecting code that is running into undefined behavior of the language. See https://clang.llvm.org/docs/UndefinedBehaviorSanitizer.html +
+
off (default)
+
on
+
+
ENABLE_SANITIZE_THREADEnables Thread Sanitizer support when compiling using GCC or Clang for detecting data races in binaries while running them. See https://clang.llvm.org/docs/ThreadSanitizer.html +
+
off (default)
+
on
+
+
diff --git a/cmake/etc/profile.d/lammps.csh.in b/cmake/etc/profile.d/lammps.csh.in index 42f222d67c859d688d824a2cfaefb639fb0a025d..1c13583914ce9a19f079fb1f0901f3eb504d6abf 100644 --- a/cmake/etc/profile.d/lammps.csh.in +++ b/cmake/etc/profile.d/lammps.csh.in @@ -1,4 +1,4 @@ # set environment for LAMMPS and msi2lmp executables # to find potential and force field files -if ( "$?LAMMPS_POTENTIALS" == 0 ) setenv LAMMPS_POTENTIALS @LAMMPS_POTENTIALS_DIR@ -if ( "$?MSI2LMP_LIBRARY" == 0 ) setenv MSI2LMP_LIBRARY @LAMMPS_FRC_FILES_DIR@ +if ( "$?LAMMPS_POTENTIALS" == 0 ) setenv LAMMPS_POTENTIALS @LAMMPS_INSTALL_DATADIR@/potentials +if ( "$?MSI2LMP_LIBRARY" == 0 ) setenv MSI2LMP_LIBRARY @LAMMPS_INSTALL_DATADIR@/frc_files diff --git a/cmake/etc/profile.d/lammps.sh.in b/cmake/etc/profile.d/lammps.sh.in index c1967cb5b2ec30cb53984275712bd14268e0c655..1542a8982f3db5c037a7622a84a93644af8f5eb1 100644 --- a/cmake/etc/profile.d/lammps.sh.in +++ b/cmake/etc/profile.d/lammps.sh.in @@ -1,5 +1,5 @@ # set environment for LAMMPS and msi2lmp executables # to find potential and force field files -LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS-@LAMMPS_POTENTIALS_DIR@} -MSI2LMP_LIBRARY=${MSI2LMP_LIBRARY-@LAMMPS_FRC_FILES_DIR@} +LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS-@LAMMPS_INSTALL_DATADIR@/potentials} +MSI2LMP_LIBRARY=${MSI2LMP_LIBRARY-@LAMMPS_INSTALL_DATADIR@/frc_files} export LAMMPS_POTENTIALS MSI2LMP_LIBRARY diff --git a/cmake/presets/mingw-cross.cmake b/cmake/presets/mingw-cross.cmake index b53e5a7b93f8df22b3041fa83ad9314a99de6945..920b377e487d0aeb725c85c9df29f6e6cd5f24a9 100644 --- a/cmake/presets/mingw-cross.cmake +++ b/cmake/presets/mingw-cross.cmake @@ -3,9 +3,9 @@ set(WIN_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL DIPOLE GPU REPLICA RIGID SHOCK SNAP SPIN SRD VORONOI USER-ATC USER-AWPMD USER-BOCS USER-CGDNA USER-CGSDK USER-COLVARS USER-DIFFRACTION USER-DPD USER-DRUDE USER-EFF USER-FEP USER-INTEL USER-MANIFOLD - USER-MEAMC USER-MESO USER-MISC USER-MOFFF USER-MOLFILE USER-OMP - USER-PHONON USER-PTM USER-QTB USER-REAXC USER-SDPD USER-SMD - USER-SMTBQ USER-SPH USER-TALLY USER-UEF USER-YAFF) + USER-MEAMC USER-MESO USER-MISC USER-MGPT USER-MOFFF USER-MOLFILE + USER-OMP USER-PHONON USER-PTM USER-QTB USER-REAXC USER-SDPD + USER-SMD USER-SMTBQ USER-SPH USER-TALLY USER-UEF USER-YAFF) foreach(PKG ${WIN_PACKAGES}) set(PKG_${PKG} ON CACHE BOOL "" FORCE) @@ -14,4 +14,4 @@ endforeach() set(DOWNLOAD_VORO ON CACHE BOOL "" FORCE) set(DOWNLOAD_EIGEN3 ON CACHE BOOL "" FORCE) set(LAMMPS_MEMALIGN "0" CACHE STRING "" FORCE) -set(INTEL_LRT_MODE "none" CACHE STRING "" FORCE) +set(CMAKE_INSTALL_PREFIX "${CMAKE_CURRENT_BINARY_DIR}/lammps-installer") diff --git a/doc/include-file-conventions.md b/doc/include-file-conventions.md new file mode 100644 index 0000000000000000000000000000000000000000..132f2ec4eb899a8ba045428c49a96dc05c7c5142 --- /dev/null +++ b/doc/include-file-conventions.md @@ -0,0 +1,133 @@ +# Outline of include file conventions in LAMMPS + +This purpose of this document is to provide a point of reference +for LAMMPS developers and contributors as to what include files +and definitions to put where into LAMMPS source. +Last change 2019-07-05 + +## Table of Contents + + * [Motivation](#motivation) + * [Rules](#rules) + * [Tools](#tools) + * [Legacy Code](#legacy-code) + +## Motivation + +The conventions outlined in this document are supposed to help make +maintenance of the LAMMPS software easier. By trying to achieve +consistency across files contributed by different developers, it will +become easier for the code maintainers to modify and adjust files and, +overall, the chance for errors or portability issues will be reduced. +The rules employed are supposed to minimize naming conflicts and +simplify dependencies between files and thus speed up compilation. They +may, as well, make otherwise hidden dependencies visible. + +## Rules + +Below are the various rules that are applied. Not all are enforced +strictly and automatically. If there are no significant side effects, +exceptions may be possible for cases where a full compliance to the +rules may require a large effort compared to the benefit. + +### Core Files Versus Package Files + +All rules listed below are most strictly observed for core LAMMPS files, +which are the files that are not part of a package, and the files of the +packages MOLECULE, MANYBODY, KSPACE, and RIGID. On the other end of +the spectrum are USER packages and legacy packages that predate these +rules and thus may not be fully compliant. Also, new contributions +will be checked more closely, while existing code will be incrementally +adapted to the rules as time and required effort permits. + +### System Versus Local Header Files + +All system- or library-provided include files are included with angular +brackets (examples: `#include ` or `#include `) while +include files provided with LAMMPS are included with double quotes +(examples: `#include "pointers.h"` or `#include "compute_temp.h"`). + +For headers declaring functions of the C-library, the corresponding +C++ versions should be included (examples: `#include ` or +`#include `). However, these includes are limited to those defined +in the C++98 standard. Some files thus must use the older style until +the minimum C++ standard requirement of LAMMPS is lifted to C++11 or +even beyond (examples: `#include ` versus `#include ` +or `#include ` versus `#include `). + +### C++ Standard Compliance + +LAMMPS core files currently correspond to the C++98 standard. Files +requiring C++11 or later are only permitted in (optional) packages +and particularly packages that are not part of the list of commonly +used packages such as MOLECULE, KSPACE, MANYBODY, or RIGID. + +Also, LAMMPS uses the C-style stdio library for I/O instead of iostreams. +Since using both at the same time can cause problems, iostreams should +be avoided where possible. + +### Lean Header Files + +Header files will typically contain the definition of a (single) class. +These header files should have as few include statements as possible. +This is particularly important for classes that implement a "style" and +thus use a macro of the kind `SomeStyle(some/name,SomeName)`. These will +all be included in the auto-generated `"some_style.h"` files which +results in a high potential for direct or indirect symbol name clashes. + +In the ideal case, the header would only include one file defining the +parent class. That would typically be either `#include "pointers.h"` for +the `Pointers` class, or a header of a class derived from it like +`#include "pair.h"` for the `Pair` class and so on. References to other +classes inside the class should be make through pointers, for which forward +declarations (inside the `LAMMPS_NS` or the new class' namespace) can +be employed. The full definition will then be included into the corresponding +implementation file. In the given example from above, the header file +would be called `some_name.h` and the implementation `some_name.cpp` (all +lower case with underscores, while the class itself would be in camel case +and no underscores `SomeName`, and the style name with lower case names separated by +a forward slash). + +### Implementation Files + +In the implementation files (typically, those would have the same base name +as the corresponding header with a .cpp extension instead of .h) include +statements should follow the "include what you use" principle. + +### Order of Include Statements + +Include files should be included in this order: +* the header matching the implementation (`some_class.h` for file `some_class.cpp`) +* mpi.h +* system and library headers (anything that is using angular brackets; C-library headers first, then C++) +* LAMMPS local headers (preferably in alphabetical order) + +### Special Cases and Exceptions + +#### pointers.h + +The `pointer.h` header file also includes `cstdio` and `lmptype.h` +(and through it `stdint.h`, `intttypes.h`, cstdlib, and `climits`). +This means any header including `pointers.h` can assume that `FILE`, +`NULL`, `INT_MAX` are defined. + +## Tools + +The [Include What You Use tool](https://include-what-you-use.org/) +can be used to provide supporting information about compliance with +the rules listed here. There are some limitations and the IWYU tool +may give incorrect advice. The tools is activated by setting the +CMake variable `CMAKE_CXX_INCLUDE_WHAT_YOU_USE` variable to the +path of the `include-what-you-use` command. When activated, the +tool will be run after each compilation and provide suggestions for +which include files should be added or removed. + +## Legacy Code + +A lot of code predates the application of the rules in this document +and the rules themselves are a moving target. So there are going to be +significant chunks of code that do not fully comply. This applies +for example to the USER-REAXC, or the USER-ATC package. The LAMMPS +developers are dedicated to make an effort to improve the compliance +and welcome volunteers wanting to help with the process. + diff --git a/doc/lammps.1 b/doc/lammps.1 index 7ba31bfd0637b32d2d51c65d30216edbf5d4ddd1..f332a8a54937f51c8bed7c7b3c6e01e43e38df87 100644 --- a/doc/lammps.1 +++ b/doc/lammps.1 @@ -1,4 +1,4 @@ -.TH LAMMPS "18 June 2019" "2019-06-18" +.TH LAMMPS "19 September 2019" "2019-09-19" .SH NAME .B LAMMPS \- Molecular Dynamics Simulator. diff --git a/doc/src/Build.txt b/doc/src/Build.txt index df30af36f5df45a7621e10f7f3832be49e6e622d..890654935073558f95255a42f75dd07ea02a3e07 100644 --- a/doc/src/Build.txt +++ b/doc/src/Build.txt @@ -29,6 +29,7 @@ as described on the "Install"_Install.html doc page. Build_package Build_extras Build_windows + Build_development END_RST --> @@ -41,7 +42,8 @@ END_RST --> "Optional build settings"_Build_settings.html "Include packages in build"_Build_package.html "Packages with extra build options"_Build_extras.html -"Notes for building LAMMPS on Windows"_Build_windows.html :all(b) +"Notes for building LAMMPS on Windows"_Build_windows.html +"Development build options (CMake only)"_Build_development.html :all(b) If you have problems building LAMMPS, it is often due to software issues on your local machine. If you can, find a local expert to diff --git a/doc/src/Build_basics.txt b/doc/src/Build_basics.txt index fa4ef125861e57b3a573d947fac45d68f72f8b0f..cde1055419a799e47060f25092d77acd7d7c5169 100644 --- a/doc/src/Build_basics.txt +++ b/doc/src/Build_basics.txt @@ -51,7 +51,7 @@ Serial build (see src/MAKE/Makefile.serial): MPI_INC = -I../STUBS MPI_PATH = -L../STUBS -MPI_LIB = -lmpi_stubs :pre +MPI_LIB = -lmpi_stubs :pre For a parallel build, if MPI is installed on your system in the usual place (e.g. under /usr/local), you do not need to specify the 3 @@ -183,17 +183,17 @@ want. Parallel build (see src/MAKE/Makefile.mpi): -CC = mpicxx -CCFLAGS = -g -O3 -LINK = mpicxx -LINKFLAGS = -g -O :pre +CC = mpicxx +CCFLAGS = -g -O3 +LINK = mpicxx +LINKFLAGS = -g -O :pre Serial build (see src/MAKE/Makefile.serial): -CC = g++ -CCFLAGS = -g -O3 -LINK = g++ -LINKFLAGS = -g -O :pre +CC = g++ +CCFLAGS = -g -O3 +LINK = g++ +LINKFLAGS = -g -O :pre The "compiler/linker settings" section of a Makefile.machine lists compiler and linker settings for your C++ compiler, including @@ -235,12 +235,16 @@ running LAMMPS from Python via its library interface. -D BUILD_EXE=value # yes (default) or no -D BUILD_LIB=value # yes or no (default) --D BUILD_SHARED_LIBS=value # yes or no (default) :pre +-D BUILD_SHARED_LIBS=value # yes or no (default) +-D LAMMPS_LIB_SUFFIX=name # name = mpi, serial, mybox, titan, laptop, etc + # no default value :pre + Setting BUILD_EXE=no will not produce an executable. Setting BUILD_LIB=yes will produce a static library named liblammps.a. Setting both BUILD_LIB=yes and BUILD_SHARED_LIBS=yes will produce a -shared library named liblammps.so. +shared library named liblammps.so. If LAMMPS_LIB_SUFFIX is set the generated +libraries will be named liblammps_name.a or liblammps_name.so instead. [Traditional make]: @@ -310,6 +314,30 @@ current LAMMPS version (HTML and PDF files), from the website :line +Build LAMMPS tools :h4,link(tools) + +Some tools described in "Auxiliary tools"_Tools.html can be built directly +using CMake or Make. + +[CMake variable]: + +-D BUILD_TOOLS=value # yes or no (default) :pre + +The generated binaries will also become part of the LAMMPS installation (see below) + +[Traditional make]: + +cd lammps/tools +make all # build all binaries of tools +make binary2txt # build only binary2txt tool +make chain # build only chain tool +make micelle2d # build only micelle2d tool +make thermo_extract # build only thermo_extract tool +:pre + +:line + + Install LAMMPS after a build :h4,link(install) After building LAMMPS, you may wish to copy the LAMMPS executable of diff --git a/doc/src/Build_cmake.txt b/doc/src/Build_cmake.txt index a16ba995a85c271dac0f4e402b98d13ae0fb6ca1..b2411272eb4b04beb3df2b83d8606cb1c5cda2d2 100644 --- a/doc/src/Build_cmake.txt +++ b/doc/src/Build_cmake.txt @@ -52,11 +52,17 @@ LAMMPS or need to re-compile LAMMPS repeatedly, installation of the ccache (= Compiler Cache) software may speed up repeated compilation even more. -After compilation, you can optionally copy the LAMMPS executable and -library into your system folders (by default under $HOME/.local) with: +After compilation, you may optionally install the LAMMPS executable into +your system with: make install # optional, copy LAMMPS executable & library elsewhere :pre +This will install the lammps executable and library (if requested), some +tools (if configured) and additional files like library API headers, +manpages, potential and force field files. The location of the installation +tree is set by the CMake variable "CMAKE_INSTALL_PREFIX" which defaults +to $\{HOME\}/.local + :line There are 3 variants of CMake: a command-line version (cmake), a text mode @@ -114,7 +120,7 @@ The argument can be preceeded or followed by various CMake command-line options. Several useful ones are: -D CMAKE_INSTALL_PREFIX=path # where to install LAMMPS executable/lib if desired --D CMAKE_BUILD_TYPE=type # type = Release or Debug +-D CMAKE_BUILD_TYPE=type # type = RelWithDebInfo (default), Release, MinSizeRel, or Debug -G output # style of output CMake generates -DVARIABLE=value # setting for a LAMMPS feature to enable -D VARIABLE=value # ditto, but cannot come after CMakeLists.txt dir diff --git a/doc/src/Build_development.txt b/doc/src/Build_development.txt new file mode 100644 index 0000000000000000000000000000000000000000..bd3897fba61133959164428ebf6adc6088f2cd1c --- /dev/null +++ b/doc/src/Build_development.txt @@ -0,0 +1,86 @@ +"Higher level section"_Build.html - "LAMMPS WWW Site"_lws - "LAMMPS +Documentation"_ld - "LAMMPS Commands"_lc :c + +:link(lws,http://lammps.sandia.gov) +:link(ld,Manual.html) +:link(lc,Commands_all.html) + +:line + +Development build options (CMake only) :h3 + +The CMake build of LAMMPS has a few extra options which are useful during +development, testing or debugging. + +:line + +Verify compilation flags :h4,link(compilation) + +Sometimes it is necessary to verify the complete sequence of compilation flags +generated by the CMake build. To enable a more verbose output during +compilation you can use the following option. + +-D CMAKE_VERBOSE_MAKEFILE=value # value = no (default) or yes :pre + +Another way of doing this without reconfiguration is calling make with variable VERBOSE set to 1: + +make VERBOSE=1 :pre + +:line + +Address, Undefined Behavior, and Thread Sanitizer Support :h4,link(sanitizer) + +Compilers such as GCC and Clang support generating binaries which use different +sanitizers to detect problems in code during run-time. They can detect "memory leaks"_https://clang.llvm.org/docs/AddressSanitizer.html, +code that runs into "undefined behavior"_https://clang.llvm.org/docs/UndefinedBehaviorSanitizer.html of the +language and "data races"_https://clang.llvm.org/docs/ThreadSanitizer.html in threaded code. + +The following settings allow you enable these features if your compiler supports +it. Please note that they come with a performance hit. However, they are +usually faster than using tools like Valgrind. + +-D ENABLE_SANITIZE_ADDRESS=value # enable Address Sanitizer, value = no (default) or yes +-D ENABLE_SANITIZE_UNDEFINED=value # enable Undefined Behaviour Sanitizer, value = no (default) or yes +-D ENABLE_SANITIZE_THREAD=value # enable Thread Sanitizer, value = no (default) or yes +:pre + +:line + +Code Coverage and Testing :h4,link(testing) + +We do extensive regression testing of the LAMMPS code base on a continuous +basis. Some of the logic to do this has been added to the CMake build so +developers can run the tests directly on their workstation. + +NOTE: this is incomplete and only represents a small subset of tests that we run + +-D ENABLE_TESTING=value # enable simple run tests of LAMMPS, value = no (default) or yes +-D LAMMPS_TESTING_SOURCE_DIR=path # path to lammps-testing repository (option if in custom location) +-D LAMMPS_TESTING_GIT_TAG=value # version of lammps-testing repository that should be used, value = master (default) or custom git commit or tag +:pre + +If you enable testing in the CMake build it will create an additional target called "test". You can run them with: + +make test +:pre + +The test cases used come from the lammps-testing repository. They are +derivatives of the examples folder with some modifications to make the run +faster. + +You can also collect code coverage metrics while running the tests by enabling +coverage support during building. + +-D ENABLE_COVERAGE=value # enable coverage measurements, value = no (default) or yes :pre + +This will also add the following targets to generate coverage reports after running the LAMMPS executable: + +make test # run tests first! +make gen_coverage_html # generate coverage report in HTML format +make gen_coverage_xml # generate coverage report in XML format +:pre + +These reports require GCOVR to be installed. The easiest way to do this to install it via pip: + +pip install git+https://github.com/gcovr/gcovr.git :pre +:pre diff --git a/doc/src/Build_extras.txt b/doc/src/Build_extras.txt index 3fc23c5618105069aeb19299e2e6a58465c94692..0a25a344ca68e8b19583cfc940d095c64d984110 100644 --- a/doc/src/Build_extras.txt +++ b/doc/src/Build_extras.txt @@ -88,7 +88,7 @@ which GPU hardware to build for. # generic (default) or intel (Intel CPU) or fermi, kepler, cypress (NVIDIA) -D GPU_ARCH=value # primary GPU hardware choice for GPU_API=cuda # value = sm_XX, see below - # default is Cuda-compiler dependent, but typically sm_20 + # default is sm_30 -D CUDPP_OPT=value # optimization setting for GPU_API=cuda # enables CUDA Performance Primitives Optimizations # value = yes (default) or no @@ -172,22 +172,17 @@ KIM package :h4,link(kim) To build with this package, the KIM library with API v2 must be downloaded and built on your system. It must include the KIM models that you want to -use with LAMMPS. If you want to use the "kim_query"_kim_query.html +use with LAMMPS. If you want to use the "kim_query"_kim_commands.html command, you also need to have libcurl installed with the matching development headers and the curl-config tool. -Note that in LAMMPS lingo, a KIM model driver is a pair style -(e.g. EAM or Tersoff). A KIM model is a pair style for a particular -element or alloy and set of parameters, e.g. EAM for Cu with a -specific EAM potential file. Also note that downloading and installing -the KIM API library with all its models, may take a long time (10s of -minutes to hours) to build. Of course you only need to do that once. +See "Obtaining KIM Models"_http://openkim.org/doc/usage/obtaining-models to +learn how to install a pre-build binary of the OpenKIM Repository of Models. +See the list of all KIM models here: https://openkim.org/browse/models -See the list of KIM model drivers here: -https://openkim.org/browse/model-drivers/alphabetical - -See the list of all KIM models here: -https://openkim.org/browse/models/by-model-drivers +(Also note that when downloading and installing from source +the KIM API library with all its models, may take a long time (tens of +minutes to hours) to build. Of course you only need to do that once.) [CMake build]: @@ -307,7 +302,7 @@ files. KOKKOS_ABSOLUTE_PATH = $(shell cd $(KOKKOS_PATH); pwd) export OMPI_CXX = $(KOKKOS_ABSOLUTE_PATH)/config/nvcc_wrapper -CC = mpicxx :pre +CC = mpicxx :pre :line @@ -359,6 +354,9 @@ be installed on your system. [CMake build]: -D MESSAGE_ZMQ=value # build with ZeroMQ support, value = no (default) or yes +-D ZMQ_LIBRARY=path # ZMQ library file (only needed if a custom location) +-D ZMQ_INCLUDE_DIR=path # ZMQ include directory (only needed if a custom location) +:pre [Traditional make]: @@ -371,6 +369,7 @@ simply invoke the lib/message/Install.py script with the specified args: make lib-message # print help message make lib-message args="-m -z" # build with MPI and socket (ZMQ) support make lib-message args="-s" # build as serial lib with no ZMQ support +:pre The build should produce two files: lib/message/cslib/src/libmessage.a and lib/message/Makefile.lammps. The latter is copied from an @@ -803,7 +802,7 @@ dir, using a command like these, which simply invoke the lib/h5md/Install.py script with the specified args: make lib-h5md # print help message -make lib-hm5d args="-m h5cc" # build with h5cc compiler :pre +make lib-h5md args="-m h5cc" # build with h5cc compiler :pre The build should produce two files: lib/h5md/libch5md.a and lib/h5md/Makefile.lammps. The latter is copied from an existing @@ -850,15 +849,15 @@ additional information. For CPUs: OPTFLAGS = -xHost -O2 -fp-model fast=2 -no-prec-div -qoverride-limits -qopt-zmm-usage=high -CCFLAGS = -g -qopenmp -DLAMMPS_MEMALIGN=64 -no-offload -fno-alias -ansi-alias -restrict $(OPTFLAGS) -LINKFLAGS = -g -qopenmp $(OPTFLAGS) +CCFLAGS = -g -qopenmp -DLAMMPS_MEMALIGN=64 -no-offload -fno-alias -ansi-alias -restrict $(OPTFLAGS) +LINKFLAGS = -g -qopenmp $(OPTFLAGS) LIB = -ltbbmalloc :pre For KNLs: OPTFLAGS = -xMIC-AVX512 -O2 -fp-model fast=2 -no-prec-div -qoverride-limits -CCFLAGS = -g -qopenmp -DLAMMPS_MEMALIGN=64 -no-offload -fno-alias -ansi-alias -restrict $(OPTFLAGS) -LINKFLAGS = -g -qopenmp $(OPTFLAGS) +CCFLAGS = -g -qopenmp -DLAMMPS_MEMALIGN=64 -no-offload -fno-alias -ansi-alias -restrict $(OPTFLAGS) +LINKFLAGS = -g -qopenmp $(OPTFLAGS) LIB = -ltbbmalloc :pre :line diff --git a/doc/src/Build_settings.txt b/doc/src/Build_settings.txt index 287cd39ff6ab914be895cb0e5e7c703200553b19..c40a91d781cc5123360a70db3bc6a7d65e186751 100644 --- a/doc/src/Build_settings.txt +++ b/doc/src/Build_settings.txt @@ -12,6 +12,7 @@ Optional build settings :h3 LAMMPS can be built with several optional settings. Each sub-section explain how to do this for building both with CMake and make. +"C++11 standard compliance test"_#cxx11 when building all of LAMMPS "FFT library"_#fft for use with the "kspace_style pppm"_kspace_style.html command "Size of LAMMPS data types"_#size "Read or write compressed files"_#gzip @@ -23,6 +24,28 @@ explain how to do this for building both with CMake and make. :line +C++11 standard compliance test :h4,link(cxx11) + +The LAMMPS developers plan to transition to make the C++11 standard the +minimum requirement for compiling LAMMPS. Currently this only applies to +some packages like KOKKOS while the rest aims to be compatible with the C++98 +standard. Most currently used compilers are compatible with C++11; some need +to set extra flags to switch. To determine the impact of requiring C++11, +we have added a simple compliance test to the source code, that will cause +the compilation to abort, if C++11 compliance is not available or enabled. +To bypass this check, you need to change a setting in the makefile or +when calling CMake. + +[CMake variable]: + +-D DISABLE_CXX11_REQUIREMENT=yes + +[Makefile.machine setting]: + +LMP_INC = -DLAMMPS_CXX98 + +:line + FFT library :h4,link(fft) When the KSPACE package is included in a LAMMPS build, the diff --git a/doc/src/Commands_all.txt b/doc/src/Commands_all.txt index 80f91d529113a550fb34550474572b464b945e96..d0d7657c07250f6400572ea514a2aaf7e7f7c37e 100644 --- a/doc/src/Commands_all.txt +++ b/doc/src/Commands_all.txt @@ -68,7 +68,9 @@ An alphabetic list of all general LAMMPS commands. "improper_style"_improper_style.html, "include"_include.html, "jump"_jump.html, -"kim_query"_kim_query.html, +"kim_init"_kim_commands.html, +"kim_interactions"_kim_commands.html, +"kim_query"_kim_commands.html, "kspace_modify"_kspace_modify.html, "kspace_style"_kspace_style.html, "label"_label.html, diff --git a/doc/src/Commands_bond.txt b/doc/src/Commands_bond.txt index 40c2d0283a489c49574361d725e90d80c0cd9c2b..aecbf4cca0252c31ad89bc363685387df96064d3 100644 --- a/doc/src/Commands_bond.txt +++ b/doc/src/Commands_bond.txt @@ -108,7 +108,7 @@ OPT. "class2 (ko)"_dihedral_class2.html, "cosine/shift/exp (o)"_dihedral_cosine_shift_exp.html, "fourier (io)"_dihedral_fourier.html, -"harmonic (io)"_dihedral_harmonic.html, +"harmonic (iko)"_dihedral_harmonic.html, "helix (o)"_dihedral_helix.html, "multi/harmonic (o)"_dihedral_multi_harmonic.html, "nharmonic (o)"_dihedral_nharmonic.html, diff --git a/doc/src/Commands_compute.txt b/doc/src/Commands_compute.txt index f566702609d0faae099efc2b84fffc3738fb7eb3..e035eb843100377552434aed77999e40aa25464a 100644 --- a/doc/src/Commands_compute.txt +++ b/doc/src/Commands_compute.txt @@ -66,6 +66,7 @@ KOKKOS, o = USER-OMP, t = OPT. "group/group"_compute_group_group.html, "gyration"_compute_gyration.html, "gyration/chunk"_compute_gyration_chunk.html, +"gyration/shape"_compute_gyration_shape.html, "heat/flux"_compute_heat_flux.html, "heat/flux/tally"_compute_tally.html, "hexorder/atom"_compute_hexorder_atom.html, @@ -80,6 +81,7 @@ KOKKOS, o = USER-OMP, t = OPT. "meso/e/atom"_compute_meso_e_atom.html, "meso/rho/atom"_compute_meso_rho_atom.html, "meso/t/atom"_compute_meso_t_atom.html, +"momentum"_compute_momentum.html, "msd"_compute_msd.html, "msd/chunk"_compute_msd_chunk.html, "msd/nongauss"_compute_msd_nongauss.html, diff --git a/doc/src/Commands_fix.txt b/doc/src/Commands_fix.txt index d2d781d4b271b464456f03a15bf427f25666153b..cfd2bcf2efff04fd4c3446d871e02b97968c69d1 100644 --- a/doc/src/Commands_fix.txt +++ b/doc/src/Commands_fix.txt @@ -232,6 +232,7 @@ OPT. "wall/lj1043"_fix_wall.html, "wall/lj126"_fix_wall.html, "wall/lj93 (k)"_fix_wall.html, +"wall/morse"_fix_wall.html, "wall/piston"_fix_wall_piston.html, "wall/reflect (k)"_fix_wall_reflect.html, "wall/region"_fix_wall_region.html, diff --git a/doc/src/Commands_pair.txt b/doc/src/Commands_pair.txt index 6077fad8ecca868ac3ab5eb0c0e889c18c5c748d..e6ebd219879f38e0972ac883eaaf7122a89266db 100644 --- a/doc/src/Commands_pair.txt +++ b/doc/src/Commands_pair.txt @@ -65,6 +65,7 @@ OPT. "colloid (go)"_pair_colloid.html, "comb (o)"_pair_comb.html, "comb3"_pair_comb.html, +"cosine/squared"_pair_cosine_squared.html, "coul/cut (gko)"_pair_coul.html, "coul/cut/soft (o)"_pair_fep_soft.html, "coul/debye (gko)"_pair_coul.html, @@ -165,6 +166,7 @@ OPT. "lj/smooth/linear (o)"_pair_lj_smooth_linear.html, "lj/switch3/coulgauss/long"_pair_lj_switch3_coulgauss.html, "lj96/cut (go)"_pair_lj96.html, +"local/density"_pair_local_density.html, "lubricate (o)"_pair_lubricate.html, "lubricate/poly (o)"_pair_lubricate.html, "lubricateU"_pair_lubricateU.html, diff --git a/doc/src/Eqs/compute_shape_parameters.jpg b/doc/src/Eqs/compute_shape_parameters.jpg new file mode 100644 index 0000000000000000000000000000000000000000..9e2374561b40690173497a2e1c9a28c869b0c819 Binary files /dev/null and b/doc/src/Eqs/compute_shape_parameters.jpg differ diff --git a/doc/src/Eqs/compute_shape_parameters.tex b/doc/src/Eqs/compute_shape_parameters.tex new file mode 100644 index 0000000000000000000000000000000000000000..8298efc6e040d9c73d0bac3eb1ce5f45c92ed6ad --- /dev/null +++ b/doc/src/Eqs/compute_shape_parameters.tex @@ -0,0 +1,13 @@ +\documentclass[12pt]{article} + +\pagestyle{empty} +\begin{document} + +\begin{eqnarray*} + c = l_z - 0.5(l_y+l_x) \\ + b = l_y - l_x \\ + k = \frac{3}{2} \frac{l_x^2+l_y^2+l_z^2}{(l_x+l_y+l_z)^2} - \frac{1}{2} +\end{eqnarray*} + +\end{document} + diff --git a/doc/src/Eqs/pair_cosine_squared.jpg b/doc/src/Eqs/pair_cosine_squared.jpg new file mode 100644 index 0000000000000000000000000000000000000000..682800652d695f3fc67772e15946165b539d0f0c Binary files /dev/null and b/doc/src/Eqs/pair_cosine_squared.jpg differ diff --git a/doc/src/Eqs/pair_cosine_squared.tex b/doc/src/Eqs/pair_cosine_squared.tex new file mode 100644 index 0000000000000000000000000000000000000000..96ac6a305eb71bbe442aafe6648312ba2fd6d308 --- /dev/null +++ b/doc/src/Eqs/pair_cosine_squared.tex @@ -0,0 +1,16 @@ +\documentclass[12pt]{article} + +\usepackage{amsmath} + +\begin{document} + +\begin{align*} +E = +\begin{cases} +-\epsilon& \quad r < \sigma \\ +-\epsilon\cos\left(\frac{\pi\left(r - \sigma\right)}{2\left(r_c - \sigma\right)}\right)&\quad \sigma \leq r < r_c \\ +0& \quad r \geq r_c +\end{cases} +\end{align*} + +\end{document} diff --git a/doc/src/Eqs/pair_cosine_squared_wca.jpg b/doc/src/Eqs/pair_cosine_squared_wca.jpg new file mode 100644 index 0000000000000000000000000000000000000000..086bc6367399f13c1529d860102b13ee6130e5d6 Binary files /dev/null and b/doc/src/Eqs/pair_cosine_squared_wca.jpg differ diff --git a/doc/src/Eqs/pair_cosine_squared_wca.tex b/doc/src/Eqs/pair_cosine_squared_wca.tex new file mode 100644 index 0000000000000000000000000000000000000000..c086be930626fb8d9cd12bf0d4e6269c3f958ea4 --- /dev/null +++ b/doc/src/Eqs/pair_cosine_squared_wca.tex @@ -0,0 +1,11 @@ +\documentstyle[12pt]{article} + +\begin{document} + +$$ + E = \epsilon \left[ \left(\frac{\sigma}{r}\right)^{12} - + 2\left(\frac{\sigma}{r}\right)^6 + 1\right] + , \quad r < \sigma +$$ + +\end{document} diff --git a/doc/src/Eqs/pair_kolmogorov_crespi_full.jpg b/doc/src/Eqs/pair_kolmogorov_crespi_full.jpg index e9d306d5050faa7957b9a827b2546d03e0efd10b..7ac14f3d0bb59750b6a17b5ec71a052e73de4cc6 100644 Binary files a/doc/src/Eqs/pair_kolmogorov_crespi_full.jpg and b/doc/src/Eqs/pair_kolmogorov_crespi_full.jpg differ diff --git a/doc/src/Eqs/pair_kolmogorov_crespi_full.tex b/doc/src/Eqs/pair_kolmogorov_crespi_full.tex index 606aa8b5fe1142464ce290f2f38268961839ee1f..16bbc25abf2bd3cf36dd134ece49328001679f92 100644 --- a/doc/src/Eqs/pair_kolmogorov_crespi_full.tex +++ b/doc/src/Eqs/pair_kolmogorov_crespi_full.tex @@ -27,7 +27,7 @@ V_{ij} & = & e^{-\lambda (r_{ij} -z_0)} \left [ C + f(\rho_{ij}) + f(\rho_{ji}) - A \left ( \frac{r_{ij}}{z_0}\right )^{-6} \right ] \\ \rho_{ij}^2 & = & r_{ij}^2 - ({\bf r}_{ij}\cdot {\bf n}_{i})^2 \\[15pt] \rho_{ji}^2 & = & r_{ij}^2 - ({\bf r}_{ij}\cdot {\bf n}_{j})^2 \\[15pt] - f(\rho) & = & e^{-(\rho/\delta)^2} \sum_{n=0}^2 C_{2n} { \rho/\delta }^{2n} + f(\rho) & = & e^{-(\rho/\delta)^2} \sum_{n=0}^2 C_{2n} { (\rho/\delta) }^{2n} \end{eqnarray*} \endgroup \end{document} diff --git a/doc/src/Eqs/pair_local_density_energy.jpg b/doc/src/Eqs/pair_local_density_energy.jpg new file mode 100644 index 0000000000000000000000000000000000000000..68e44ce9d95ec0592ddc3236076f0067e7cc981c Binary files /dev/null and b/doc/src/Eqs/pair_local_density_energy.jpg differ diff --git a/doc/src/Eqs/pair_local_density_energy.tex b/doc/src/Eqs/pair_local_density_energy.tex new file mode 100644 index 0000000000000000000000000000000000000000..a77b51305106ec0e2d2ce91e741570713f15fa04 --- /dev/null +++ b/doc/src/Eqs/pair_local_density_energy.tex @@ -0,0 +1,11 @@ +\documentclass[12pt]{article} + +\begin{document} + +$$ + U_{LD} = \sum_i F(\rho_i) +$$ + + +\end{document} +~ diff --git a/doc/src/Eqs/pair_local_density_energy_implement.jpg b/doc/src/Eqs/pair_local_density_energy_implement.jpg new file mode 100644 index 0000000000000000000000000000000000000000..bd1f65d5424eedcbc4aaa57125a2cda0f8104c92 Binary files /dev/null and b/doc/src/Eqs/pair_local_density_energy_implement.jpg differ diff --git a/doc/src/Eqs/pair_local_density_energy_implement.tex b/doc/src/Eqs/pair_local_density_energy_implement.tex new file mode 100644 index 0000000000000000000000000000000000000000..4b1f1c3df2b5e424145670a9be9acc89dda6ad53 --- /dev/null +++ b/doc/src/Eqs/pair_local_density_energy_implement.tex @@ -0,0 +1,9 @@ +\documentclass[12pt]{article} + +\begin{document} + +$$ +U_{LD} = \sum_k U_{LD}^{(k)} = \sum_i \left[ \sum_k a_\alpha^{(k)} F^{(k)} \left(\rho_i^{(k)}\right) \right] +$$ + +\end{document} diff --git a/doc/src/Eqs/pair_local_density_energy_multi.jpg b/doc/src/Eqs/pair_local_density_energy_multi.jpg new file mode 100644 index 0000000000000000000000000000000000000000..df9dbfa5c82b24e491275c21aaac682f065be945 Binary files /dev/null and b/doc/src/Eqs/pair_local_density_energy_multi.jpg differ diff --git a/doc/src/Eqs/pair_local_density_energy_multi.tex b/doc/src/Eqs/pair_local_density_energy_multi.tex new file mode 100644 index 0000000000000000000000000000000000000000..4ca0b7e8b9d777651a640beb22b37e57f461ae63 --- /dev/null +++ b/doc/src/Eqs/pair_local_density_energy_multi.tex @@ -0,0 +1,9 @@ +\documentclass[12pt]{article} + +\begin{document} + +$$ +U_{LD} = \sum_i a_\alpha F(\rho_i) +$$ + +\end{document} diff --git a/doc/src/Eqs/pair_local_density_indicator_func.jpg b/doc/src/Eqs/pair_local_density_indicator_func.jpg new file mode 100644 index 0000000000000000000000000000000000000000..e038b2884d004d115ae30456c126c2492600665c Binary files /dev/null and b/doc/src/Eqs/pair_local_density_indicator_func.jpg differ diff --git a/doc/src/Eqs/pair_local_density_indicator_func.tex b/doc/src/Eqs/pair_local_density_indicator_func.tex new file mode 100644 index 0000000000000000000000000000000000000000..aa595c96dcf9306c4b3729e8831e0d82b84d8f1d --- /dev/null +++ b/doc/src/Eqs/pair_local_density_indicator_func.tex @@ -0,0 +1,16 @@ +\documentclass[12pt]{article} +\usepackage[utf8]{inputenc} +\usepackage{amsmath} +\usepackage{amsfonts} + +\begin{document} +\[ + \varphi(r) = + \begin{cases} + 1 & r \le R_1 \\ + c_0 + c_2r^2 + c_4r^4 + c_6r^6 & r \in (R_1, R_2) \\ + 0 & r \ge R_2 + \end{cases} +\] + +\end{document} diff --git a/doc/src/Eqs/pair_local_density_ld.jpg b/doc/src/Eqs/pair_local_density_ld.jpg new file mode 100644 index 0000000000000000000000000000000000000000..9e6a8e1b72315b32b783bcba6a5c190f62689413 Binary files /dev/null and b/doc/src/Eqs/pair_local_density_ld.jpg differ diff --git a/doc/src/Eqs/pair_local_density_ld.tex b/doc/src/Eqs/pair_local_density_ld.tex new file mode 100644 index 0000000000000000000000000000000000000000..1affa67cd31a8ca17b36fe04af1341149a1274a0 --- /dev/null +++ b/doc/src/Eqs/pair_local_density_ld.tex @@ -0,0 +1,10 @@ +\documentclass[12pt]{article} + +\begin{document} + + +$$ +\rho_i = \sum_{j \neq i} \varphi(r_{ij}) +$$ + +\end{document} diff --git a/doc/src/Eqs/pair_local_density_ld_implement.jpg b/doc/src/Eqs/pair_local_density_ld_implement.jpg new file mode 100644 index 0000000000000000000000000000000000000000..e8b98125a2b9f4cb3532792431ceded0b74ce9f4 Binary files /dev/null and b/doc/src/Eqs/pair_local_density_ld_implement.jpg differ diff --git a/doc/src/Eqs/pair_local_density_ld_implement.tex b/doc/src/Eqs/pair_local_density_ld_implement.tex new file mode 100644 index 0000000000000000000000000000000000000000..85ee8bad21a905b7faeee92c4c2176ee514a33b4 --- /dev/null +++ b/doc/src/Eqs/pair_local_density_ld_implement.tex @@ -0,0 +1,10 @@ +\documentstyle[12pt]{article} + +\begin{document} + + +$$ +\rho_i^{(k)} = \sum_j b_\beta^{(k)} \varphi^{(k)} (r_{ij}) +$$ + +\end{document} diff --git a/doc/src/Eqs/pair_local_density_ld_multi.jpg b/doc/src/Eqs/pair_local_density_ld_multi.jpg new file mode 100644 index 0000000000000000000000000000000000000000..feef991d498dca5d2ab0e8fa5ee54b275c7b73d9 Binary files /dev/null and b/doc/src/Eqs/pair_local_density_ld_multi.jpg differ diff --git a/doc/src/Eqs/pair_local_density_ld_multi.tex b/doc/src/Eqs/pair_local_density_ld_multi.tex new file mode 100644 index 0000000000000000000000000000000000000000..c441288c5dae8aa767db88d46427b4abad55fdb8 --- /dev/null +++ b/doc/src/Eqs/pair_local_density_ld_multi.tex @@ -0,0 +1,10 @@ +\documentclass[12pt]{article} + +\begin{document} + + +$$ +\rho_i = \sum_{j \neq i} b_\beta \varphi(r_{ij}) +$$ + +\end{document} diff --git a/doc/src/Errors_messages.txt b/doc/src/Errors_messages.txt index 1d635ed84178ce21643a341c371aef1cd76ab43c..33593d4d5327d209de278da18b93325af49c185a 100644 --- a/doc/src/Errors_messages.txt +++ b/doc/src/Errors_messages.txt @@ -2438,6 +2438,14 @@ Self-explanatory. :dd Self-explanatory. :dd +{Compute gyration ID does not exist for compute gyration/shape} :dt + +Self-explanatory. Provide a valid compute ID. :dd + +{Compute gyration/shape compute ID does not point to a gyration compute} :dt + +Self-explanatory. Provide and ID of a compute gyration command. :dd + {Compute ID for compute reduce does not exist} :dt Self-explanatory. :dd @@ -4783,6 +4791,22 @@ Self-explanatory. :dd This fix option cannot be used with point particles. :dd +{Fix langevin gjf and respa are not compatible} :dt + +Self-explanatory. :dd + +{Fix langevin gjf cannot have period equal to dt/2} :dt + +If the period is equal to dt/2 then division by zero will happen. :dd + +{Fix langevin gjf should come before fix nve} :dt + +Self-explanatory. :dd + +{Fix langevin gjf with tbias is not yet implemented with kokkos} :dt + +This option is not yet available. :dd + {Fix langevin omega is not yet implemented with kokkos} :dt This option is not yet available. :dd @@ -5777,6 +5801,16 @@ definitions. :dd The data file header lists improper but no improper types. :dd +{Incompatible KIM Simulator Model} :dt + +The requested KIM Simulator Model was defined for a different MD code +and thus is not compatible with LAMMPS. :dd + +{Incompatible units for KIM Simulator Model} :dt + +The selected unit style is not compatible with the requested KIM +Simulator Model. :dd + {Incomplete use of variables in create_atoms command} :dt The var and set options must be used together. :dd @@ -5890,6 +5924,11 @@ The element names in the ADP file do not match those requested. :dd The element names in the EAM file do not match those requested. :dd +{Incorrect format of ... section in data file} :dt + +Number or type of values per line in the given section of the data file +is not consistent with the requirements for this section. :dd + {Incorrect format in COMB potential file} :dt Incorrect number of words per line in the potential file. :dd @@ -7042,6 +7081,12 @@ The atom style defined does not have this attribute. :dd The atom style defined does not have these attributes. :dd +{KIM Simulator Model has no Model definition} :dt + +There is no model definition (key: model-defn) in the KIM Simulator +Model. Please contact the OpenKIM database maintainers to verify +and potentially correct this. :dd + {KOKKOS package does not yet support comm_style tiled} :dt Self-explanatory. :dd @@ -7546,6 +7591,18 @@ Self-explanatory. :dd Self-explanatory. :dd +{Must use 'kim_style init' command before simulation box is defined} :dt + +Self-explanatory. :dd + +{Must use 'kim_style define' command after simulation box is defined} :dt + +Self-explanatory. :dd + +{Must use 'kim_style init' command before 'kim_style define'} :dt + +Self-explanatory. :dd + {Must use 'kspace_modify pressure/scalar no' for rRESPA with kspace_style MSM} :dt The kspace scalar pressure option cannot (yet) be used with rRESPA. :dd @@ -9489,6 +9546,11 @@ See the "read_data extra/special/per/atom" command for info on how to leave space in the special bonds list to allow for additional bonds to be formed. :dd +{Species XXX is not supported by this KIM Simulator Model} :dt + +The kim_style define command was referencing a species that is not +present in the requested KIM Simulator Model. :dd + {Specified processors != physical processors} :dt The 3d grid of processors defined by the processors command does not diff --git a/doc/src/Errors_warnings.txt b/doc/src/Errors_warnings.txt index 1507d6b22cf706c8656e699d4f1e5d5d1ee7946b..fbd857f1628ae9b61fc111676c8a95b06414fa47 100644 --- a/doc/src/Errors_warnings.txt +++ b/doc/src/Errors_warnings.txt @@ -129,6 +129,16 @@ Self-explanatory. :dd Self-explanatory. :dd +{Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost} :dt + +The communication cutoff defaults to the maximum of what is inferred from +pair and bond styles (will be zero, if none are defined) and what is specified +via "comm_modify cutoff"_comm_modify.html (defaults to 0.0). If this results +to 0.0, no ghost atoms will be generated and LAMMPS may lose atoms or use +incorrect periodic images of atoms in interaction lists. To avoid, either use +"pair style zero"_pair_zero.html with a suitable cutoff or use "comm_modify +cutoff"_comm_modify.html. :dd + {Communication cutoff is too small for SNAP micro load balancing, increased to %lf} :dt Self-explanatory. :dd @@ -238,6 +248,10 @@ included one or more of the following: kspace, triclinic, a hybrid pair style, an eam pair style, or no "single" function for the pair style. :dd +{Fix langevin gjf using random gaussians is not implemented with kokkos} :dt + +This will most likely cause errors in kinetic fluctuations. + {Fix property/atom mol or charge w/out ghost communication} :dt A model typically needs these properties defined for ghost atoms. :dd diff --git a/doc/src/Examples.txt b/doc/src/Examples.txt index fcf01de383736b3f38d545ffccb4277660b29bf8..36d0ac86f9f644fd5c43f312ecd75fe76c4bb944 100644 --- a/doc/src/Examples.txt +++ b/doc/src/Examples.txt @@ -73,7 +73,7 @@ granregion: use of fix wall/region/gran as boundary on granular particles hugoniostat: Hugoniostat shock dynamics hyper: global and local hyperdynamics of diffusion on Pt surface indent: spherical indenter into a 2d solid -kim: use of potentials in Knowledge Base for Interatomic Models (KIM) +kim: use of potentials from the "OpenKIM Repository"_openkim latte: examples for using fix latte for DFTB via the LATTE library meam: MEAM test for SiC and shear (same as shear examples) melt: rapid melt of 3d LJ system @@ -153,3 +153,5 @@ illustrate how to use the command(s) provided in that package. Many of the sub-directories have their own README files which give further instructions. See the "Packages_details"_Packages_details.html doc page for more info on specific USER packages. + +:link(openkim,https://openkim.org) diff --git a/doc/src/Howto_chunk.txt b/doc/src/Howto_chunk.txt index e29cf13167dd2e131794d41643cd9201217f1f2d..ef9b49f87c4092f2783ba694b94d6c6ffeffc5a2 100644 --- a/doc/src/Howto_chunk.txt +++ b/doc/src/Howto_chunk.txt @@ -136,7 +136,9 @@ The "compute chunk/spread/atom"_compute_chunk_spread_atom.html command spreads per-chunk values to each atom in the chunk, producing per-atom values as its output. This can be useful for outputting per-chunk values to a per-atom "dump file"_dump.html. Or for using an atom's -associated chunk value in an "atom-style variable"_variable.html. +associated chunk value in an "atom-style variable"_variable.html. Or +as input to the "fix ave/chunk"_fix_ave_chunk.html command to +spatially average per-chunk values calculated by a per-chunk compute. The "compute reduce/chunk"_compute_reduce_chunk.html command reduces a peratom value across the atoms in each chunk to produce a value per @@ -184,12 +186,20 @@ compute cc1 all chunk/atom c_cluster compress yes compute size all property/chunk cc1 count fix 1 all ave/histo 100 1 100 0 20 20 c_size mode vector ave running beyond ignore file tmp.histo :pre -(6) An example of using a per-chunk value to apply per-atom forces to +(6) An example for using a per-chunk value to apply per-atom forces to compress individual polymer chains (molecules) in a mixture, is explained on the "compute chunk/spread/atom"_compute_chunk_spread_atom.html command doc page. -(7) An example of using one set of per-chunk values for molecule +(7) An example for using one set of per-chunk values for molecule chunks, to create a 2nd set of micelle-scale chunks (clustered molecules, due to hydrophobicity), is explained on the "compute chunk/reduce"_compute_reduce_chunk.html command doc page. + +(8) An example for using one set of per-chunk values (dipole moment +vectors) for molecule chunks, spreading the values to each atom in +each chunk, then defining a second set of chunks as spatial bins, and +using the "fix ave/chunk"_fix_ave_chunk.html command to calculate an +average dipole moment vector for each bin. This example is explained +on the "compute chunk/spread/atom"_compute_chunk_spread_atom.html +command doc page. diff --git a/doc/src/Howto_spins.txt b/doc/src/Howto_spins.txt index 80b2a54fe4cb8a34b61819af34f6521b1181d3a0..c4bdc502ce1c8fc2b004750ad68b4157a22110e2 100644 --- a/doc/src/Howto_spins.txt +++ b/doc/src/Howto_spins.txt @@ -43,19 +43,19 @@ langevin/spin"_fix_langevin_spin.html. It allows to either dissipate the thermal energy of the Langevin thermostat, or to perform a relaxation of the magnetic configuration toward an equilibrium state. -The command "fix setforce/spin"_fix_setforce.html allows to set the -components of the magnetic precession vectors (while erasing and -replacing the previously computed magnetic precession vectors on -the atom). -This command can be used to freeze the magnetic moment of certain -atoms in the simulation by zeroing their precession vector. +The command "fix setforce/spin"_fix_setforce.html allows to set the +components of the magnetic precession vectors (while erasing and +replacing the previously computed magnetic precession vectors on +the atom). +This command can be used to freeze the magnetic moment of certain +atoms in the simulation by zeroing their precession vector. The command "fix nve/spin"_fix_nve_spin.html can be used to -perform a symplectic integration of the combined dynamics of spins +perform a symplectic integration of the combined dynamics of spins and atomic motions. The minimization style "min/spin"_min_spin.html can be applied -to the spins to perform a minimization of the spin configuration. +to the spins to perform a minimization of the spin configuration. All the computed magnetic properties can be output by two main diff --git a/doc/src/Howto_walls.txt b/doc/src/Howto_walls.txt index 75221185829cfbb3c6b4f9489ee1a3cd47764b43..4e4f0c5d6ff17aababc819c712723b350f633d28 100644 --- a/doc/src/Howto_walls.txt +++ b/doc/src/Howto_walls.txt @@ -59,14 +59,15 @@ granular particles; all the other commands create smooth walls. "fix wall/lj126"_fix_wall.html - flat walls, with Lennard-Jones 12/6 potential "fix wall/colloid"_fix_wall.html - flat walls, with "pair_style colloid"_pair_colloid.html potential "fix wall/harmonic"_fix_wall.html - flat walls, with repulsive harmonic spring potential +"fix wall/morse"_fix_wall.html - flat walls, with Morse potential "fix wall/region"_fix_wall_region.html - use region surface as wall "fix wall/gran"_fix_wall_gran.html - flat or curved walls with "pair_style granular"_pair_gran.html potential :ul -The {lj93}, {lj126}, {colloid}, and {harmonic} styles all allow the -flat walls to move with a constant velocity, or oscillate in time. -The "fix wall/region"_fix_wall_region.html command offers the most -generality, since the region surface is treated as a wall, and the -geometry of the region can be a simple primitive volume (e.g. a +The {lj93}, {lj126}, {colloid}, {harmonic}, and {morse} styles all +allow the flat walls to move with a constant velocity, or oscillate in +time. The "fix wall/region"_fix_wall_region.html command offers the +most generality, since the region surface is treated as a wall, and +the geometry of the region can be a simple primitive volume (e.g. a sphere, or cube, or plane), or a complex volume made from the union and intersection of primitive volumes. "Regions"_region.html can also specify a volume "interior" or "exterior" to the specified primitive diff --git a/doc/src/Install_mac.txt b/doc/src/Install_mac.txt index 3ab119522cab87f992fb0568b97d469826249e90..773c9ec93a432be68eb64a1cb1836637d1a46172 100644 --- a/doc/src/Install_mac.txt +++ b/doc/src/Install_mac.txt @@ -10,47 +10,34 @@ Documentation"_ld - "LAMMPS Commands"_lc :c Download an executable for Mac :h3 LAMMPS can be downloaded, built, and configured for OS X on a Mac with -"Homebrew"_homebrew. Only four of the LAMMPS packages are unavailable -at this time because of additional needs not yet met: KIM, GPU, -USER-INTEL, USER-ATC. +"Homebrew"_homebrew. The following LAMMPS packages are unavailable at this +time because of additional needs not yet met: GPU, KOKKOS, LATTE, MSCG, +MESSAGE, MPIIO POEMS VORONOI. After installing Homebrew, you can install LAMMPS on your system with the following commands: -% brew tap homebrew/science -% brew install lammps # serial version -% brew install lammps --with-mpi # mpi support :pre +% brew install lammps :pre -This will install the executable "lammps", a python module named -"lammps", and additional resources with all the standard packages. To -get the location of the additional resources type this: - -% brew info lammps :pre - -This command also tells you additional installation options available. -The user-packages are available as options, just install them like -this example for the USER-OMP package: - -% brew install lammps --enable-user-omp :pre - -It is usually best to install LAMMPS with the most up to date source -files, which can be done with the "--HEAD" option: - -% brew install lammps --HEAD :pre - -To re-install the LAMMPS HEAD, run this command occasionally (make sure -to use the desired options). - -% brew install --force lammps --HEAD $\{options\} :pre +This will install the executables "lammps_serial" and "lammps_mpi", as well as +the LAMMPS "doc", "potentials", "tools", "bench", and "examples" directories. Once LAMMPS is installed, you can test the installation with the Lennard-Jones benchmark file: % brew test lammps -v :pre +The LAMMPS binary is built with the "KIM package"_Build_extras#kim which +results in Homebrew also installing the `kim-api` binaries when LAMMPS is +installed. In order to use potentials from "openkim.org"_openkim, you can +install the `openkim-models` package + +% brew install openkim-models :pre + If you have problems with the installation you can post issues to "this link"_homebrew. Thanks to Derek Thomas (derekt at cello.t.u-tokyo.ac.jp) for setting up the Homebrew capability. -:link(homebrew,https://github.com/Homebrew/homebrew-science/issues) +:link(homebrew,https://github.com/Homebrew/homebrew-core/issues) +:link(openkim,https://openkim.org) diff --git a/doc/src/Intro_features.txt b/doc/src/Intro_features.txt index 629e8210b72190d1782a48a6df48cfb1b171c164..d133fd80644b7626d0f56eb9c980c9f39fb2f8df 100644 --- a/doc/src/Intro_features.txt +++ b/doc/src/Intro_features.txt @@ -92,8 +92,8 @@ commands) implicit solvent potentials: hydrodynamic lubrication, Debye force-field compatibility with common CHARMM, AMBER, DREIDING, \ OPLS, GROMACS, COMPASS options - access to "KIM archive"_http://openkim.org of potentials via \ - "pair kim"_pair_kim.html + access to the "OpenKIM Repository"_http://openkim.org of potentials via \ + "kim_init, kim_interactions, and kim_query"_kim_commands.html commands hybrid potentials: multiple pair, bond, angle, dihedral, improper \ potentials can be used in one simulation overlaid potentials: superposition of multiple pair potentials :ul diff --git a/doc/src/JPG/pair_cosine_squared_graphs.jpg b/doc/src/JPG/pair_cosine_squared_graphs.jpg new file mode 100644 index 0000000000000000000000000000000000000000..43559d7ca0deadf00b4e655cf1a53c69ae896a89 Binary files /dev/null and b/doc/src/JPG/pair_cosine_squared_graphs.jpg differ diff --git a/doc/src/Manual.txt b/doc/src/Manual.txt index ba6ab8aac70bc906473576a824aaf9c9b05bc788..95f1ffe4bb765c442ea26d7ce3207d85cd09616a 100644 --- a/doc/src/Manual.txt +++ b/doc/src/Manual.txt @@ -1,7 +1,7 @@ LAMMPS Users Manual - + @@ -21,7 +21,7 @@ :line LAMMPS Documentation :c,h1 -18 Jun 2019 version :c,h2 +19 Sep 2019 version :c,h2 "What is a LAMMPS version?"_Manual_version.html diff --git a/doc/src/PDF/USER-CGDNA.pdf b/doc/src/PDF/USER-CGDNA.pdf index 7fcf3660156a903ec1ea7ec984ef4f8b11c73bbe..2577875f687a372fd334748c1eabc0e44fba7f6a 100644 Binary files a/doc/src/PDF/USER-CGDNA.pdf and b/doc/src/PDF/USER-CGDNA.pdf differ diff --git a/doc/src/PDF/colvars-refman-lammps.pdf b/doc/src/PDF/colvars-refman-lammps.pdf index 6194424212c1386e5f57a0a5e917fcbd74536a18..14deceeb879fca0cc6846406c720f17733e2ac6b 100644 Binary files a/doc/src/PDF/colvars-refman-lammps.pdf and b/doc/src/PDF/colvars-refman-lammps.pdf differ diff --git a/doc/src/Packages_details.txt b/doc/src/Packages_details.txt index bd5addda6f677bff77f6d51b8b86a42342f172e3..eead133add1a131cfc201f88b636baec98a39a0b 100644 --- a/doc/src/Packages_details.txt +++ b/doc/src/Packages_details.txt @@ -338,22 +338,37 @@ KIM package :link(PKG-KIM),h4 [Contents:] -A "pair_style kim"_pair_kim.html command which is a wrapper on the -Knowledge Base for Interatomic Models (KIM) repository of interatomic -potentials, enabling any of them to be used in LAMMPS simulations. -Also a "kim_query"_kim_query.html command, which allows to query -the OpenKIM database for stored properties. - -To use this package you must have the KIM library available on your -system. +This package contains a set of commands that serve as a wrapper on the +"Open Knowledgebase of Interatomic Models (OpenKIM)"_https://openkim.org +repository of interatomic models (IMs) +enabling compatible ones to be used in LAMMPS simulations. +This includes "kim_init and kim_interactions"_kim_commands.html +commands to select, initialize and instantiate the IM, and a +"kim_query"_kim_commands.html command to perform web queries +for material property predictions of OpenKIM IMs. +Support for KIM IMs that conform to the +"KIM Application Programming Interface (API)"_https://openkim.org/kim-api/ +is provided by the "pair_style kim"_pair_kim.html command. + +NOTE: The command {pair_style kim} is called by {kim_interactions} and +is not recommended to be directly used in input scripts. + +To use this package you must have the KIM API library available on your +system. The KIM API is available for download on the +"OpenKIM website"_https://openkim.org/kim-api/. +When installing LAMMPS from binary, the kim-api package +is a dependency that is automatically downloaded and installed. Information about the KIM project can be found at its website: -https://openkim.org. The KIM project is led by Ellad Tadmor and Ryan -Elliott (U Minnesota). +"https://openkim.org"_https://openkim.org. +The KIM project is led by Ellad Tadmor and Ryan Elliott (U Minnesota) +and is funded by the "National Science Foundation"_https://www.nsf.gov/. [Authors:] Ryan Elliott (U Minnesota) is the main developer for the KIM -API which the "pair_style kim"_pair_kim.html command uses. He -developed the pair style. +API and the {pair_style kim} command. Axel Kohlmeyer (Temple U) and +Ellad Tadmor (U Minnesota) contributed to the "kim_commands"_kim_commands.html +interface in close collaboration with Ryan Elliott. + [Install:] @@ -363,10 +378,11 @@ extras"_Build_extras.html doc page. [Supporting info:] +"kim_commands"_kim_commands.html +"pair_style kim"_pair_kim.html src/KIM: filenames -> commands src/KIM/README lib/kim/README -"pair_style kim"_pair_kim.html examples/kim :ul :line @@ -984,9 +1000,9 @@ USER-ADIOS package :link(PKG-USER-ADIOS),h4 [Contents:] -ADIOS is a high-performance I/O library. This package implements the +ADIOS is a high-performance I/O library. This package implements the dump "atom/adios" and dump "custom/adios" commands to write data using -the ADIOS library. +the ADIOS library. [Authors:] Norbert Podhorszki (ORNL) from the ADIOS developer team. @@ -1175,7 +1191,7 @@ USER-PLUMED package :link(PKG-USER-PLUMED),h4 The fix plumed command allows you to use the PLUMED free energy plugin for molecular dynamics to analyze and bias your LAMMPS trajectory on the fly. The PLUMED library is called from within the LAMMPS input -script by using the "fix plumed _fix_plumed.html command. +script by using the "fix plumed"_fix_plumed.html command. [Authors:] The "PLUMED library"_#PLUMED is written and maintained by Massimilliano Bonomi, Giovanni Bussi, Carlo Camiloni and Gareth diff --git a/doc/src/Run_options.txt b/doc/src/Run_options.txt index 87b272a866d541d72d65fea293dfc0b1c07c3b73..df1a57421a6ac12e8f0857f8ab1890391f4638b4 100644 --- a/doc/src/Run_options.txt +++ b/doc/src/Run_options.txt @@ -126,9 +126,10 @@ are intended for computational work like running LAMMPS. By default Ng = 1 and Ns is not set. Depending on which flavor of MPI you are running, LAMMPS will look for -one of these 3 environment variables +one of these 4 environment variables SLURM_LOCALID (various MPI variants compiled with SLURM support) +MPT_LRANK (HPE MPI) MV2_COMM_WORLD_LOCAL_RANK (Mvapich) OMPI_COMM_WORLD_LOCAL_RANK (OpenMPI) :pre diff --git a/doc/src/Speed_kokkos.txt b/doc/src/Speed_kokkos.txt index fd3349125319f08fb67fe51c415e25f8745afe52..66f8fab8d9fdfb60b43175d52f4dd486ce77717f 100644 --- a/doc/src/Speed_kokkos.txt +++ b/doc/src/Speed_kokkos.txt @@ -46,16 +46,15 @@ software version 7.5 or later must be installed on your system. See the discussion for the "GPU package"_Speed_gpu.html for details of how to check and do this. -NOTE: Kokkos with CUDA currently implicitly assumes that the MPI -library is CUDA-aware and has support for GPU-direct. This is not -always the case, especially when using pre-compiled MPI libraries -provided by a Linux distribution. This is not a problem when using -only a single GPU and a single MPI rank on a desktop. When running -with multiple MPI ranks, you may see segmentation faults without -GPU-direct support. These can be avoided by adding the flags "-pk -kokkos gpu/direct off"_Run_options.html to the LAMMPS command line or -by using the command "package kokkos gpu/direct off"_package.html in -the input file. +NOTE: Kokkos with CUDA currently implicitly assumes that the MPI library +is CUDA-aware. This is not always the case, especially when using +pre-compiled MPI libraries provided by a Linux distribution. This is not +a problem when using only a single GPU with a single MPI rank. When +running with multiple MPI ranks, you may see segmentation faults without +CUDA-aware MPI support. These can be avoided by adding the flags "-pk +kokkos cuda/aware off"_Run_options.html to the LAMMPS command line or by +using the command "package kokkos cuda/aware off"_package.html in the +input file. [Building LAMMPS with the KOKKOS package:] @@ -111,10 +110,10 @@ Makefile.kokkos_mpi_only) will give better performance than the OpenMP back end (i.e. Makefile.kokkos_omp) because some of the overhead to make the code thread-safe is removed. -NOTE: Use the "-pk kokkos" "command-line switch"_Run_options.html to -change the default "package kokkos"_package.html options. See its doc -page for details and default settings. Experimenting with its options -can provide a speed-up for specific calculations. For example: +NOTE: Use the "-pk kokkos" "command-line switch"_Run_options.html to +change the default "package kokkos"_package.html options. See its doc +page for details and default settings. Experimenting with its options +can provide a speed-up for specific calculations. For example: mpirun -np 16 lmp_kokkos_mpi_only -k on -sf kk -pk kokkos newton on neigh half comm no -in in.lj # Newton on, Half neighbor list, non-threaded comm :pre @@ -184,15 +183,15 @@ tasks/node. The "-k on t Nt" command-line switch sets the number of threads/task as Nt. The product of these two values should be N, i.e. 256 or 264. -NOTE: The default for the "package kokkos"_package.html command when -running on KNL is to use "half" neighbor lists and set the Newton flag -to "on" for both pairwise and bonded interactions. This will typically -be best for many-body potentials. For simpler pair-wise potentials, it -may be faster to use a "full" neighbor list with Newton flag to "off". -Use the "-pk kokkos" "command-line switch"_Run_options.html to change -the default "package kokkos"_package.html options. See its doc page for -details and default settings. Experimenting with its options can provide -a speed-up for specific calculations. For example: +NOTE: The default for the "package kokkos"_package.html command when +running on KNL is to use "half" neighbor lists and set the Newton flag +to "on" for both pairwise and bonded interactions. This will typically +be best for many-body potentials. For simpler pair-wise potentials, it +may be faster to use a "full" neighbor list with Newton flag to "off". +Use the "-pk kokkos" "command-line switch"_Run_options.html to change +the default "package kokkos"_package.html options. See its doc page for +details and default settings. Experimenting with its options can provide +a speed-up for specific calculations. For example: mpirun -np 64 lmp_kokkos_phi -k on t 4 -sf kk -pk kokkos comm host -in in.reax # Newton on, half neighbor list, threaded comm mpirun -np 64 lmp_kokkos_phi -k on t 4 -sf kk -pk kokkos newton off neigh full comm no -in in.lj # Newton off, full neighbor list, non-threaded comm :pre @@ -207,20 +206,19 @@ supports. [Running on GPUs:] -Use the "-k" "command-line switch"_Run_options.html to specify the -number of GPUs per node. Typically the -np setting of the mpirun command -should set the number of MPI tasks/node to be equal to the number of -physical GPUs on the node. You can assign multiple MPI tasks to the same -GPU with the KOKKOS package, but this is usually only faster if some -portions of the input script have not been ported to use Kokkos. In this -case, also packing/unpacking communication buffers on the host may give -speedup (see the KOKKOS "package"_package.html command). Using CUDA MPS +Use the "-k" "command-line switch"_Run_options.html to specify the +number of GPUs per node. Typically the -np setting of the mpirun command +should set the number of MPI tasks/node to be equal to the number of +physical GPUs on the node. You can assign multiple MPI tasks to the same +GPU with the KOKKOS package, but this is usually only faster if some +portions of the input script have not been ported to use Kokkos. In this +case, also packing/unpacking communication buffers on the host may give +speedup (see the KOKKOS "package"_package.html command). Using CUDA MPS is recommended in this scenario. -Using a CUDA-aware MPI library with -support for GPU-direct is highly recommended. GPU-direct use can be -avoided by using "-pk kokkos gpu/direct no"_package.html. As above for -multi-core CPUs (and no GPU), if N is the number of physical cores/node, +Using a CUDA-aware MPI library is highly recommended. CUDA-aware MPI use can be +avoided by using "-pk kokkos cuda/aware no"_package.html. As above for +multi-core CPUs (and no GPU), if N is the number of physical cores/node, then the number of MPI tasks/node should not exceed N. -k on g Ng :pre @@ -231,18 +229,18 @@ one or more nodes, each with two GPUs: mpirun -np 2 lmp_kokkos_cuda_openmpi -k on g 2 -sf kk -in in.lj # 1 node, 2 MPI tasks/node, 2 GPUs/node mpirun -np 32 -ppn 2 lmp_kokkos_cuda_openmpi -k on g 2 -sf kk -in in.lj # 16 nodes, 2 MPI tasks/node, 2 GPUs/node (32 GPUs total) :pre -NOTE: The default for the "package kokkos"_package.html command when -running on GPUs is to use "full" neighbor lists and set the Newton flag -to "off" for both pairwise and bonded interactions, along with threaded -communication. When running on Maxwell or Kepler GPUs, this will -typically be best. For Pascal GPUs, using "half" neighbor lists and -setting the Newton flag to "on" may be faster. For many pair styles, -setting the neighbor binsize equal to twice the CPU default value will -give speedup, which is the default when running on GPUs. Use the "-pk -kokkos" "command-line switch"_Run_options.html to change the default -"package kokkos"_package.html options. See its doc page for details and -default settings. Experimenting with its options can provide a speed-up -for specific calculations. For example: +NOTE: The default for the "package kokkos"_package.html command when +running on GPUs is to use "full" neighbor lists and set the Newton flag +to "off" for both pairwise and bonded interactions, along with threaded +communication. When running on Maxwell or Kepler GPUs, this will +typically be best. For Pascal GPUs, using "half" neighbor lists and +setting the Newton flag to "on" may be faster. For many pair styles, +setting the neighbor binsize equal to twice the CPU default value will +give speedup, which is the default when running on GPUs. Use the "-pk +kokkos" "command-line switch"_Run_options.html to change the default +"package kokkos"_package.html options. See its doc page for details and +default settings. Experimenting with its options can provide a speed-up +for specific calculations. For example: mpirun -np 2 lmp_kokkos_cuda_openmpi -k on g 2 -sf kk -pk kokkos newton on neigh half binsize 2.8 -in in.lj # Newton on, half neighbor list, set binsize = neighbor ghost cutoff :pre diff --git a/doc/src/Tools.txt b/doc/src/Tools.txt index eb7b6d81b880e95126608b593fbc7955f83891c0..88d91751c882c7f3a5c475037c4dfff8f8f8703b 100644 --- a/doc/src/Tools.txt +++ b/doc/src/Tools.txt @@ -76,9 +76,10 @@ Post-processing tools :h3 "pymol_asphere"_#pymol, "python"_#pythontools, "reax"_#reax_tool, +"replica"_#replica, "smd"_#smd, "spin"_#spin, -"xmgrace"_#xmgrace :tb(c=6,ea=c,a=l) +"xmgrace"_#xmgrace :tb(c=6,ea=c,a=l) Miscellaneous tools :h3 @@ -485,6 +486,21 @@ README for more info on Pizza.py and how to use these scripts. :line +replica tool :h4,link(replica) + +The tools/replica directory contains the reorder_remd_traj python script which +can be used to reorder the replica trajectories (resulting from the use of the +temper command) according to temperature. This will produce discontinuous +trajectories with all frames at the same temperature in each trajectory. +Additional options can be used to calculate the canonical configurational +log-weight for each frame at each temperature using the pymbar package. See +the README.md file for further details. Try out the peptide example provided. + +This tool was written by (and is maintained by) Tanmoy Sanyal, +while at the Shell lab at UC Santa Barbara. (tanmoy dot 7989 at gmail.com) + +:line + reax tool :h4,link(reax_tool) The reax sub-directory contains stand-alone codes that can @@ -515,13 +531,13 @@ Ernst Mach Institute in Germany (georg.ganzenmueller at emi.fhg.de). spin tool :h4,link(spin) The spin sub-directory contains a C file interpolate.c which can -be compiled and used to perform a cubic polynomial interpolation of +be compiled and used to perform a cubic polynomial interpolation of the MEP following a GNEB calculation. See the README file in tools/spin/interpolate_gneb for more details. This tool was written by the SPIN package author, Julien -Tranchida at Sandia National Labs (jtranch at sandia.gov, and by Aleksei +Tranchida at Sandia National Labs (jtranch at sandia.gov, and by Aleksei Ivanov, at University of Iceland (ali5 at hi.is). :line @@ -549,3 +565,4 @@ simulation. See the README file for details. These files were provided by Vikas Varshney (vv0210 at gmail.com) + diff --git a/doc/src/angle_table.txt b/doc/src/angle_table.txt index 6b9187e512a355649ef7fffdaa87c3747d9a3010..61c987f587cef301f8262e8b6d8f0f26c6372a77 100644 --- a/doc/src/angle_table.txt +++ b/doc/src/angle_table.txt @@ -143,6 +143,16 @@ instructions on how to use the accelerated styles effectively. :line +[Restart info:] + +This angle style writes the settings for the "angle_style table" +command to "binary restart files"_restart.html, so a angle_style +command does not need to specified in an input script that reads a +restart file. However, the coefficient information is not stored in +the restart file, since it is tabulated in the potential files. Thus, +angle_coeff commands do need to be specified in the restart input +script. + [Restrictions:] This angle style can only be used if LAMMPS was built with the diff --git a/doc/src/bond_table.txt b/doc/src/bond_table.txt index fbf6eb5815cc48661804af29a4e0e49543c75e70..7235214af0fbfe262cd888bf0788ece7e95bab4c 100644 --- a/doc/src/bond_table.txt +++ b/doc/src/bond_table.txt @@ -140,6 +140,16 @@ instructions on how to use the accelerated styles effectively. :line +[Restart info:] + +This bond style writes the settings for the "bond_style table" +command to "binary restart files"_restart.html, so a bond_style +command does not need to specified in an input script that reads a +restart file. However, the coefficient information is not stored in +the restart file, since it is tabulated in the potential files. Thus, +bond_coeff commands do need to be specified in the restart input +script. + [Restrictions:] This bond style can only be used if LAMMPS was built with the MOLECULE diff --git a/doc/src/comm_modify.txt b/doc/src/comm_modify.txt index 482259142bffa6a3bc67d58fd2019be708f81fc9..9a792f6cc6047334eb7a165b584f911cc598a993 100644 --- a/doc/src/comm_modify.txt +++ b/doc/src/comm_modify.txt @@ -40,11 +40,12 @@ coordinates and other properties are exchanged between neighboring processors and stored as properties of ghost atoms. NOTE: These options apply to the currently defined comm style. When -you specify a "comm_style"_comm_style.html command, all communication -settings are restored to their default values, including those +you specify a "comm_style"_comm_style.html or +"read_restart"_read_restart.html command, all communication settings +are restored to their default or stored values, including those previously reset by a comm_modify command. Thus if your input script -specifies a comm_style command, you should use the comm_modify command -after it. +specifies a comm_style or read_restart command, you should use the +comm_modify command after it. The {mode} keyword determines whether a single or multiple cutoff distances are used to determine which atoms to communicate. @@ -69,9 +70,15 @@ processors. By default the ghost cutoff = neighbor cutoff = pairwise force cutoff + neighbor skin. See the "neighbor"_neighbor.html command for more information about the skin distance. If the specified Rcut is greater than the neighbor cutoff, then extra ghost atoms will be acquired. -If the provided cutoff is smaller, the provided value will be ignored -and the ghost cutoff is set to the neighbor cutoff. Specifying a -cutoff value of 0.0 will reset any previous value to the default. +If the provided cutoff is smaller, the provided value will be ignored, +the ghost cutoff is set to the neighbor cutoff and a warning will be +printed. Specifying a cutoff value of 0.0 will reset any previous value +to the default. If bonded interactions exist and equilibrium bond length +information is available, then also a heuristic based on that bond length +is computed. It is used as communication cutoff, if there is no pair +style present and no {comm_modify cutoff} command used. Otherwise a +warning is printed, if this bond based estimate is larger than the +communication cutoff used. A The {cutoff/multi} option is equivalent to {cutoff}, but applies to communication mode {multi} instead. Since in this case the communication diff --git a/doc/src/commands_list.txt b/doc/src/commands_list.txt index cf716df9acd0c9d3bd68390ea755ed644d16388f..a5c9b568edb8f871a57b6f073c0735a1c730b5f1 100644 --- a/doc/src/commands_list.txt +++ b/doc/src/commands_list.txt @@ -53,7 +53,7 @@ Commands :h1 include info jump - kim_query + kim_commands kspace_modify kspace_style label diff --git a/doc/src/compute.txt b/doc/src/compute.txt index 87dbee57d654dd32d80e398be7923480abe45fcd..b54d2d2e7b432d199d73a4e19fee03da92f25461 100644 --- a/doc/src/compute.txt +++ b/doc/src/compute.txt @@ -171,42 +171,40 @@ The individual style names on the "Commands compute"_Commands_compute.html doc page are followed by one or more of (g,i,k,o,t) to indicate which accelerated styles exist. -"ackland/atom"_compute_ackland_atom.html - +"ackland/atom"_compute_ackland_atom.html - determines the local lattice structure based on the Ackland formulation "adf"_compute_adf.html - angular distribution function of triples of atoms "aggregate/atom"_compute_cluster_atom.html - aggregate ID for each atom -"angle"_compute_angle.html - -"angle/local"_compute_angle_local.html - -"angle/local"_compute_bond_local.html - theta and energy of each angle +"angle"_compute_angle.html - energy of each angle sub-style +"angle/local"_compute_angle_local.html - theta and energy of each angle "angmom/chunk"_compute_angmom_chunk.html - angular momentum for each chunk -"basal/atom"_compute_basal_atom.html - +"basal/atom"_compute_basal_atom.html - calculates the hexagonal close-packed "c" lattice vector of each atom "body/local"_compute_body_local.html - attributes of body sub-particles -"bond"_compute_bond.html - values computed by a bond style +"bond"_compute_bond.html - energy of each bond sub-style "bond/local"_compute_bond_local.html - distance and energy of each bond "centro/atom"_compute_centro_atom.html - centro-symmetry parameter for each atom "chunk/atom"_compute_chunk_atom.html - assign chunk IDs to each atom "chunk/spread/atom"_compute_chunk_spread_atom.html - spreads chunk values to each atom in chunk "cluster/atom"_compute_cluster_atom.html - cluster ID for each atom "cna/atom"_compute_cna_atom.html - common neighbor analysis (CNA) for each atom -"cnp/atom"_compute_cnp_atom.html - +"cnp/atom"_compute_cnp_atom.html - common neighborhood parameter (CNP) for each atom "com"_compute_com.html - center-of-mass of group of atoms "com/chunk"_compute_com_chunk.html - center-of-mass for each chunk "contact/atom"_compute_contact_atom.html - contact count for each spherical particle "coord/atom"_compute_coord_atom.html - coordination number for each atom "damage/atom"_compute_damage_atom.html - Peridynamic damage for each atom -"dihedral"_compute_dihedral.html - +"dihedral"_compute_dihedral.html - energy of each dihedral sub-style "dihedral/local"_compute_dihedral_local.html - angle of each dihedral "dilatation/atom"_compute_dilatation_atom.html - Peridynamic dilatation for each atom -"dipole/chunk"_compute_dipole_chunk.html - +"dipole/chunk"_compute_dipole_chunk.html - dipole vector and total dipole for each chunk "displace/atom"_compute_displace_atom.html - displacement of each atom "dpd"_compute_dpd.html - "dpd/atom"_compute_dpd_atom.html - -"edpd/temp/atom"_compute_edpd_temp_atom.html - -"entropy/atom"_compute_entropy_atom.html - +"edpd/temp/atom"_compute_edpd_temp_atom.html - per-atom temperature for each eDPD particle in a group +"entropy/atom"_compute_entropy_atom.html - pair entropy fingerprint of each atom "erotate/asphere"_compute_erotate_asphere.html - rotational energy of aspherical particles "erotate/rigid"_compute_erotate_rigid.html - rotational energy of rigid bodies "erotate/sphere"_compute_erotate_sphere.html - rotational energy of spherical particles -"erotate/sphere/atom"_compute_erotate_sphere.html - rotational energy for each spherical particle -"erotate/sphere/atom"_compute_erotate_sphere_atom.html - +"erotate/sphere/atom"_compute_erotate_sphere_atom.html - rotational energy for each spherical particle "event/displace"_compute_event_displace.html - detect event on atom displacement "fep"_compute_fep.html - "force/tally"_compute_tally.html - @@ -215,20 +213,23 @@ compute"_Commands_compute.html doc page are followed by one or more of "group/group"_compute_group_group.html - energy/force between two groups of atoms "gyration"_compute_gyration.html - radius of gyration of group of atoms "gyration/chunk"_compute_gyration_chunk.html - radius of gyration for each chunk +"gyration/shape"_compute_gyration_shape.html - compute shape parameters from radius of gyration tensor "heat/flux"_compute_heat_flux.html - heat flux through a group of atoms "heat/flux/tally"_compute_tally.html - "hexorder/atom"_compute_hexorder_atom.html - bond orientational order parameter q6 -"improper"_compute_improper.html - +"hma"_compute_hma.html - harmonically mapped averaging for atomic crystals +"improper"_compute_improper.html - energy of each improper sub-style "improper/local"_compute_improper_local.html - angle of each improper "inertia/chunk"_compute_inertia_chunk.html - inertia tensor for each chunk "ke"_compute_ke.html - translational kinetic energy "ke/atom"_compute_ke_atom.html - kinetic energy for each atom -"ke/atom/eff"_compute_ke_atom_eff.html - -"ke/eff"_compute_ke_eff.html - +"ke/atom/eff"_compute_ke_atom_eff.html - per-atom translational and radial kinetic energy in the electron force field model +"ke/eff"_compute_ke_eff.html - kinetic energy of a group of nuclei and electrons in the electron force field model "ke/rigid"_compute_ke_rigid.html - translational kinetic energy of rigid bodies -"meso/e/atom"_compute_meso_e_atom.html - -"meso/rho/atom"_compute_meso_rho_atom.html - -"meso/t/atom"_compute_meso_t_atom.html - +"meso/e/atom"_compute_meso_e_atom.html - per-atom internal energy of Smooth-Particle Hydrodynamics atoms +"meso/rho/atom"_compute_meso_rho_atom.html - per-atom mesoscopic density of Smooth-Particle Hydrodynamics atoms +"meso/t/atom"_compute_meso_t_atom.html - per-atom internal temperature of Smooth-Particle Hydrodynamics atoms +"momentum"_compute_momentum.html - translational momentum "msd"_compute_msd.html - mean-squared displacement of group of atoms "msd/chunk"_compute_msd_chunk.html - mean-squared displacement for each chunk "msd/nongauss"_compute_msd_nongauss.html - MSD and non-Gaussian parameter of group of atoms @@ -242,73 +243,72 @@ compute"_Commands_compute.html doc page are followed by one or more of "pe/tally"_compute_tally.html - "plasticity/atom"_compute_plasticity_atom.html - Peridynamic plasticity for each atom "pressure"_compute_pressure.html - total pressure and pressure tensor -"pressure/cylinder"_compute_pressure_cylinder.html - -"pressure/uef"_compute_pressure_uef.html - +"pressure/cylinder"_compute_pressure_cylinder.html - pressure tensor in cylindrical coordinates +"pressure/uef"_compute_pressure_uef.html - pressure tensor in the reference frame of an applied flow field "property/atom"_compute_property_atom.html - convert atom attributes to per-atom vectors/arrays "property/chunk"_compute_property_chunk.html - extract various per-chunk attributes "property/local"_compute_property_local.html - convert local attributes to localvectors/arrays -"ptm/atom"_compute_ptm_atom.html - +"ptm/atom"_compute_ptm_atom.html - determines the local lattice structure based on the Polyhedral Template Matching method "rdf"_compute_rdf.html - radial distribution function g(r) histogram of group of atoms "reduce"_compute_reduce.html - combine per-atom quantities into a single global value "reduce/chunk"_compute_reduce_chunk.html - reduce per-atom quantities within each chunk "reduce/region"_compute_reduce.html - same as compute reduce, within a region "rigid/local"_compute_rigid_local.html - extract rigid body attributes -"saed"_compute_saed.html - +"saed"_compute_saed.html - electron diffraction intensity on a mesh of reciprocal lattice nodes "slice"_compute_slice.html - extract values from global vector or array "smd/contact/radius"_compute_smd_contact_radius.html - -"smd/damage"_compute_smd_damage.html - +"smd/damage"_compute_smd_damage.html - damage status of SPH particles in Smooth Mach Dynamics "smd/hourglass/error"_compute_smd_hourglass_error.html - -"smd/internal/energy"_compute_smd_internal_energy.html - -"smd/plastic/strain"_compute_smd_plastic_strain.html - -"smd/plastic/strain/rate"_compute_smd_plastic_strain_rate.html - -"smd/rho"_compute_smd_rho.html - -"smd/tlsph/defgrad"_compute_smd_tlsph_defgrad.html - -"smd/tlsph/dt"_compute_smd_tlsph_dt.html - +"smd/internal/energy"_compute_smd_internal_energy.html - per-particle enthalpy in Smooth Mach Dynamics +"smd/plastic/strain"_compute_smd_plastic_strain.html - equivalent plastic strain per particle in Smooth Mach Dynamics +"smd/plastic/strain/rate"_compute_smd_plastic_strain_rate.html - time rate of the equivalent plastic strain in Smooth Mach Dynamics +"smd/rho"_compute_smd_rho.html - per-particle mass density in Smooth Mach Dynamics +"smd/tlsph/defgrad"_compute_smd_tlsph_defgrad.html - deformation gradient in Smooth Mach Dynamics +"smd/tlsph/dt"_compute_smd_tlsph_dt.html - CFL-stable time increment per particle in Smooth Mach Dynamics "smd/tlsph/num/neighs"_compute_smd_tlsph_num_neighs.html - "smd/tlsph/shape"_compute_smd_tlsph_shape.html - "smd/tlsph/strain"_compute_smd_tlsph_strain.html - "smd/tlsph/strain/rate"_compute_smd_tlsph_strain_rate.html - -"smd/tlsph/stress"_compute_smd_tlsph_stress.html - -"smd/triangle/vertices"_compute_smd_triangle_vertices.html - +"smd/tlsph/stress"_compute_smd_tlsph_stress.html - per-particle Cauchy stress tensor for SPH particles "smd/triangle/vertices"_compute_smd_triangle_vertices.html - "smd/ulsph/num/neighs"_compute_smd_ulsph_num_neighs.html - "smd/ulsph/strain"_compute_smd_ulsph_strain.html - "smd/ulsph/strain/rate"_compute_smd_ulsph_strain_rate.html - -"smd/ulsph/stress"_compute_smd_ulsph_stress.html - -"smd/vol"_compute_smd_vol.html - +"smd/ulsph/stress"_compute_smd_ulsph_stress.html - per-particle Cauchy stress tensor and von Mises equivalent stress in Smooth Mach Dynamics +"smd/vol"_compute_smd_vol.html - per-particle volumes and their sum in Smooth Mach Dynamics "sna/atom"_compute_sna_atom.html - calculate bispectrum coefficients for each atom "snad/atom"_compute_sna_atom.html - derivative of bispectrum coefficients for each atom "snav/atom"_compute_sna_atom.html - virial contribution from bispectrum coefficients for each atom -"spin"_compute_spin.html - +"spin"_compute_spin.html - magnetic quantities for a system of atoms having spins "stress/atom"_compute_stress_atom.html - stress tensor for each atom -"stress/mop"_compute_stress_mop.html - -"stress/mop/profile"_compute_stress_mop.html - +"stress/mop"_compute_stress_mop.html - normal components of the local stress tensor using the method of planes +"stress/mop/profile"_compute_stress_mop.html - profile of the normal components of the local stress tensor using the method of planes "stress/tally"_compute_tally.html - -"tdpd/cc/atom"_compute_tdpd_cc_atom.html - +"tdpd/cc/atom"_compute_tdpd_cc_atom.html - per-atom chemical concentration of a specified species for each tDPD particle "temp"_compute_temp.html - temperature of group of atoms "temp/asphere"_compute_temp_asphere.html - temperature of aspherical particles "temp/body"_compute_temp_body.html - temperature of body particles "temp/chunk"_compute_temp_chunk.html - temperature of each chunk "temp/com"_compute_temp_com.html - temperature after subtracting center-of-mass velocity -"temp/cs"_compute_temp_cs.html - +"temp/cs"_compute_temp_cs.html - temperature based on the center-of-mass velocity of atom pairs that are bonded to each other "temp/deform"_compute_temp_deform.html - temperature excluding box deformation velocity -"temp/deform/eff"_compute_temp_deform_eff.html - -"temp/drude"_compute_temp_drude.html - -"temp/eff"_compute_temp_eff.html - +"temp/deform/eff"_compute_temp_deform_eff.html - temperature excluding box deformation velocity in the electron force field model +"temp/drude"_compute_temp_drude.html - temperature of Core-Drude pairs +"temp/eff"_compute_temp_eff.html - temperature of a group of nuclei and electrons in the electron force field model "temp/partial"_compute_temp_partial.html - temperature excluding one or more dimensions of velocity "temp/profile"_compute_temp_profile.html - temperature excluding a binned velocity profile "temp/ramp"_compute_temp_ramp.html - temperature excluding ramped velocity component "temp/region"_compute_temp_region.html - temperature of a region of atoms -"temp/region/eff"_compute_temp_region_eff.html - -"temp/rotate"_compute_temp_rotate.html - +"temp/region/eff"_compute_temp_region_eff.html - temperature of a region of nuclei and electrons in the electron force field model +"temp/rotate"_compute_temp_rotate.html - temperature of a group of atoms after subtracting out their center-of-mass and angular velocities "temp/sphere"_compute_temp_sphere.html - temperature of spherical particles -"temp/uef"_compute_temp_uef.html - +"temp/uef"_compute_temp_uef.html - kinetic energy tensor in the reference frame of an applied flow field "ti"_compute_ti.html - thermodynamic integration free energy values "torque/chunk"_compute_torque_chunk.html - torque applied on each chunk "vacf"_compute_vacf.html - velocity auto-correlation function of group of atoms "vcm/chunk"_compute_vcm_chunk.html - velocity of center-of-mass for each chunk "voronoi/atom"_compute_voronoi_atom.html - Voronoi volume and neighbors for each atom -"xrd"_compute_xrd.html - :ul +"xrd"_compute_xrd.html - x-ray diffraction intensity on a mesh of reciprocal lattice nodes :ul [Restrictions:] none diff --git a/doc/src/compute_bond_local.txt b/doc/src/compute_bond_local.txt index 6055d28770add3d07c77fe41232cfe373e65faea..889741753a83678335c97be00e90f2f149ecd403 100644 --- a/doc/src/compute_bond_local.txt +++ b/doc/src/compute_bond_local.txt @@ -15,10 +15,11 @@ compute ID group-ID bond/local value1 value2 ... keyword args ... :pre ID, group-ID are documented in "compute"_compute.html command :ulb,l bond/local = style name of this compute command :l one or more values may be appended :l -value = {dist} or {engpot} or {force} or {engvib} or {engrot} or {engtrans} or {omega} or {velvib} or {v_name} :l +value = {dist} or {engpot} or {force} or {fx} or {fy} or {fz} or {engvib} or {engrot} or {engtrans} or {omega} or {velvib} or {v_name} :l {dist} = bond distance {engpot} = bond potential energy {force} = bond force :pre + {fx},{fy},{fz} = components of bond force {engvib} = bond kinetic energy of vibration {engrot} = bond kinetic energy of rotation {engtrans} = bond kinetic energy of translation @@ -38,6 +39,7 @@ keyword = {set} :l compute 1 all bond/local engpot compute 1 all bond/local dist engpot force :pre +compute 1 all bond/local dist fx fy fz :pre compute 1 all angle/local dist v_distsq set dist d :pre [Description:] @@ -59,6 +61,9 @@ based on the current separation of the pair of atoms in the bond. The value {force} is the magnitude of the force acting between the pair of atoms in the bond. +The values {fx}, {fy}, and {fz} are the xyz components of +{force} between the pair of atoms in the bond. + The remaining properties are all computed for motion of the two atoms relative to the center of mass (COM) velocity of the 2 atoms in the bond. diff --git a/doc/src/compute_chunk_spread_atom.txt b/doc/src/compute_chunk_spread_atom.txt index 4afb62683eaf84be70b98310252827b15ab1cf31..c84fe679eefa54575c34562d87078e775b7f60cb 100644 --- a/doc/src/compute_chunk_spread_atom.txt +++ b/doc/src/compute_chunk_spread_atom.txt @@ -30,11 +30,18 @@ compute 1 all chunk/spread/atom mychunk c_com[*] c_gyration :pre [Description:] Define a calculation that "spreads" one or more per-chunk values to -each atom in the chunk. This can be useful for creating a "dump -file"_dump.html where each atom lists info about the chunk it is in, -e.g. for post-processing purposes. It can also be used in "atom-style -variables"_variable.html that need info about the chunk each atom is -in. Examples are given below. +each atom in the chunk. This can be useful in several scenarios: + +For creating a "dump file"_dump.html where each atom lists info about +the chunk it is in, e.g. for post-processing purposes. :ulb,l + +To access chunk value in "atom-style variables"_variable.html that +need info about the chunk each atom is in. :l + +To use the "fix ave/chunk"_fix_ave_chunk.html command to spatially +average per-chunk values calculated by a per-chunk compute. :l,ule + +Examples are given below. In LAMMPS, chunks are collections of atoms defined by a "compute chunk/atom"_compute_chunk_atom.html command, which assigns each atom @@ -148,6 +155,28 @@ thermo_style custom step etotal press v_ave :pre :line +Here is an example for using one set of chunks, defined for molecules, +to compute the dipole moment vector for each chunk. E.g. for water +molecules. Then spreading those values to each atom in each chunk. +Then defining a second set of chunks based on spatial bins. And +finally, using the "fix ave/chunk"_fix_ave_chunk.html command to +calculate an average dipole moment vector per spatial bin. + +compute cmol all chunk/atom molecule +compute dipole all dipole/chunk cmol +compute spread all chunk/spread/atom cmol c_dipole\[1\] c_dipole\[2\] c_dipole\[3\] +compute cspatial all chunk/atom bin/1d z lower 0.1 units reduced +fix ave all ave/chunk 100 10 1000 cspatial c_spread\[*\] :pre + +Note that the "fix ave/chunk"_fix_ave_chunk.html command requires +per-atom values as input. That is why the compute chunk/spread/atom +command is used to assign per-chunk values to each atom in the chunk. +If a molecule straddles bin boundaries, each of its atoms contributes +in a weighted manner to the average dipole moment of the spatial bin +it is in. + +:line + [Output info:] This compute calculates a per-atom vector or array, which can be diff --git a/doc/src/compute_coord_atom.txt b/doc/src/compute_coord_atom.txt index af0be4be562fdd4633bac50d142830fe15880897..e4d57a5dc5e79a70f803b3127d9237f76f09bf6a 100644 --- a/doc/src/compute_coord_atom.txt +++ b/doc/src/compute_coord_atom.txt @@ -47,7 +47,7 @@ neighboring atoms, unless selected by type, type range, or group option, are included in the coordination number tally. The optional {group} keyword allows to specify from which group atoms -contribute to the coordination number. Default setting is group 'all'. +contribute to the coordination number. Default setting is group 'all'. The {typeN} keywords allow specification of which atom types contribute to each coordination number. One coordination number is diff --git a/doc/src/compute_gyration.txt b/doc/src/compute_gyration.txt index 8deeddf5859e7efc8f40f044bcfdd186002768b6..054ac02007391ab323530c3abe63e1a422152ba7 100644 --- a/doc/src/compute_gyration.txt +++ b/doc/src/compute_gyration.txt @@ -67,6 +67,7 @@ distance^2 "units"_units.html respectively. [Related commands:] -"compute gyration/chunk"_compute_gyration_chunk.html +"compute gyration/chunk"_compute_gyration_chunk.html, +"compute gyration/shape"_compute_gyration_shape.html [Default:] none diff --git a/doc/src/compute_gyration_shape.txt b/doc/src/compute_gyration_shape.txt new file mode 100644 index 0000000000000000000000000000000000000000..7c428aea8ad86d6bab938491b188915889c73f2c --- /dev/null +++ b/doc/src/compute_gyration_shape.txt @@ -0,0 +1,86 @@ +"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c + +:link(lws,http://lammps.sandia.gov) +:link(ld,Manual.html) +:link(lc,Commands_all.html) + +:line + +compute gyration/shape command :h3 + +[Syntax:] + +compute ID group-ID gyration compute-ID :pre + +ID, group-ID are documented in "compute"_compute.html command +gyration/shape = style name of this compute command +compute-ID = ID of "compute gyration"_compute_gyration.html command :ul + +[Examples:] + +compute 1 molecule gyration/shape pe :pre + +[Description:] + +Define a computation that calculates the eigenvalues of the gyration tensor of a +group of atoms and three shape parameters. The computation includes all effects +due to atoms passing thru periodic boundaries. + +The three computed shape parameters are the asphericity, b, the acylindricity, c, +and the relative shape anisotropy, k: + +:c,image(Eqs/compute_shape_parameters.jpg) + +where lx <= ly <= lz are the three eigenvalues of the gyration tensor. +The asphericity is always non-negative and zero only when the three principal +moments are equal. This zero condition is met when the distribution of particles +is spherically symmetric (hence the name asphericity) but also whenever the particle +distribution is symmetric with respect to the three coordinate axes, e.g., +when the particles are distributed uniformly on a cube, tetrahedron or other Platonic +solid. The acylindricity is always non-negative and zero only when the two principal +moments are equal. This zero condition is met when the distribution of particles is +cylindrically symmetric (hence the name, acylindricity), but also whenever the particle +distribution is symmetric with respect to the two coordinate axes, e.g., when the +particles are distributed uniformly on a regular prism. the relative shape anisotropy +is bounded between zero (if all points are spherically symmetric) and one +(if all points lie on a line). + +NOTE: The coordinates of an atom contribute to the gyration tensor in +"unwrapped" form, by using the image flags associated with each atom. +See the "dump custom"_dump.html command for a discussion of "unwrapped" +coordinates. See the Atoms section of the "read_data"_read_data.html +command for a discussion of image flags and how they are set for each +atom. You can reset the image flags (e.g. to 0) before invoking this +compute by using the "set image"_set.html command. + +[Output info:] + +This compute calculates a global vector of +length 6, which can be accessed by indices 1-6. The first three values are the +eigenvalues of the gyration tensor followed by the asphericity, the acylindricity +and the relative shape anisotropy. The computed values can be used by any command +that uses global vector values from a compute as input. See the "Howto +output"_Howto_output.html doc page for an overview of LAMMPS output +options. + +The vector values calculated by this compute are +"intensive". The first five vector values will be in +distance^2 "units"_units.html while the sixth one is dimensionless. + +[Restrictions:] + +This compute is part of the USER-MISC package. It is only enabled if +LAMMPS was built with that package. See the "Build +package"_Build_package.html doc page for more info. + +[Related commands:] + +"compute gyration"_compute_gyration.html + +[Default:] none + +:line + +:link(Theodorou) +[(Theodorou)] Theodorou, Suter, Macromolecules, 18, 1206 (1985). + diff --git a/doc/src/compute_hexorder_atom.txt b/doc/src/compute_hexorder_atom.txt index 082a3cad7a0e62195fa333fd15f5071c2810000c..3c58c3f4dda2eb9fe7d873a150772579eb933315 100644 --- a/doc/src/compute_hexorder_atom.txt +++ b/doc/src/compute_hexorder_atom.txt @@ -65,7 +65,7 @@ In an isotropic liquid, local neighborhoods may still exhibit weak hexagonal symmetry, but because the orientational correlation decays quickly with distance, the value of phi will be different for different atoms, and so when {q}6 is averaged over all the atoms -in the system, \|<{q}6>\| << 1. +in the system, |<{q}6>| << 1. The value of {qn} is set to zero for atoms not in the specified compute group, as well as for atoms that have less than diff --git a/doc/src/compute_hma.txt b/doc/src/compute_hma.txt new file mode 100644 index 0000000000000000000000000000000000000000..289138eaa8a901f3757b2ad8981dc46117cbeb9a --- /dev/null +++ b/doc/src/compute_hma.txt @@ -0,0 +1,184 @@ +"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c + +:link(lws,http://lammps.sandia.gov) +:link(ld,Manual.html) +:link(lc,Section_commands.html#comm) + +:line + +compute hma command :h3 + +[Syntax:] + +compute ID group-ID hma temp-ID keyword ... :pre + +ID, group-ID are documented in "compute"_compute.html command :l +hma = style name of this compute command :l +temp-ID = ID of fix that specifies the set temperature during canonical simulation :l +keyword = {anharmonic} {u} {p Pharm} {cv} :l + {anharmonic} = compute will return anharmonic property values + {u} = compute will return potential energy + {p} = compute will return pressure. the following keyword must be the difference between the harmonic pressure and lattice pressure as described below + {cv} = compute will return the heat capacity :pre +:ule + +[Examples:] + +compute 2 all hma 1 u +compute 2 all hma 1 anharmonic u p 0.9 +compute 2 all hma 1 u cv :pre + + + +[Description:] + +Define a computation that calculates the properties of a solid (potential +energy, pressure or heat capacity), using the harmonically-mapped averaging +(HMA) method. +This command yields much higher precision than the equivalent compute commands +("compute pe"_compute_pe.html, "compute pressure"_compute_pressure.html, etc.) +commands during a canonical simulation of an atomic crystal. Specifically, +near melting HMA can yield averages of a given precision an order of magnitude +faster than conventional methods, and this only improves as the temperatures is +lowered. This is particularly important for evaluating the free energy by +thermodynamic integration, where the low-temperature contributions are the +greatest source of statistical uncertainty. Moreover, HMA has other +advantages, including smaller potential-truncation effects, finite-size +effects, smaller timestep inaccuracy, faster equilibration and shorter +decorrelation time. + +HMA should not be used if atoms are expected to diffuse. It is also +restricted to simulations in the NVT ensemble. While this compute may be +used with any potential in LAMMPS, it will provide inaccurate results +for potentials that do not go to 0 at the truncation distance; +"pair_lj_smooth_linear"_pair_lj_smooth_linear.html and Ewald summation should +work fine, while "pair_lj"_pair_lj.html will perform poorly unless +the potential is shifted (via "pair_modify"_pair_modify.html shift) or the cutoff is large. Furthermore, computation of the heat capacity with +this compute is restricted to those that implement the single_hessian method +in Pair. Implementing single_hessian in additional pair styles is simple. +Please contact Andrew Schultz (ajs42 at buffalo.edu) and David Kofke (kofke at +buffalo.edu) if your desired pair style does not have this method. This is +the list of pair styles that currently implement pair_hessian: + +"lj_smooth_linear"_pair_lj_smooth_linear.html :l +:ule + +In this method, the analytically known harmonic behavior of a crystal is removed from the traditional ensemble +averages, which leads to an accurate and precise measurement of the anharmonic contributions without contamination +by noise produced by the already-known harmonic behavior. +A detailed description of this method can be found in ("Moustafa"_#hma-Moustafa). The potential energy is computed by the formula: + +\begin\{equation\} +\left< U\right>_\{HMA\} = \frac\{d\}\{2\} (N-1) k_B T + \left< U + \frac\{1\}\{2\} F\bullet\Delta r \right> +\end\{equation\} + +where \(N\) is the number of atoms in the system, \(k_B\) is Boltzmann's +constant, \(T\) is the temperature, \(d\) is the +dimensionality of the system (2 or 3 for 2d/3d), \(F\bullet\Delta r\) is the sum of dot products of the +atomic force vectors and displacement (from lattice sites) vectors, and \(U\) is the sum of +pair, bond, angle, dihedral, improper, kspace (long-range), and fix energies. + +The pressure is computed by the formula: + +\begin\{equation\} +\left< P\right>_\{HMA\} = \Delta \hat P + \left< P_\{vir\} + \frac\{\beta \Delta \hat P - \rho\}\{d(N-1)\} F\bullet\Delta r \right> +\end\{equation\} + +where \(\rho\) is the number density of the system, \(\Delta \hat P\) is the +difference between the harmonic and lattice pressure, \(P_\{vir\}\) is +the virial pressure computed as the sum of pair, bond, angle, dihedral, +improper, kspace (long-range), and fix contributions to the force on each +atom, and \(k_B=1/k_B T\). Although the method will work for any value of \(\Delta \hat P\) +specified (use pressure "units"_units.html), the precision of the resultant +pressure is sensitive to \(\Delta \hat P\); the precision tends to be +best when \(\Delta \hat P\) is the actual the difference between the lattice +pressure and harmonic pressure. + +\begin\{equation\} +\left_\{HMA\} = \frac\{d\}\{2\} (N-1) k_B + \frac\{1\}\{k_B T^2\} \left( \left< +U_\{HMA\}^2 \right> - \left^2 \right) + \frac\{1\}\{4 T\} +\left< F\bullet\Delta r + \Delta r \bullet \Phi \bullet \Delta r \right> +\end\{equation\} + +where \(\Phi\) is the Hessian matrix. The compute hma command +computes the full expression for \(C_V\) except for the +\(\left^2\) in the variance term, which can be obtained by +passing the {u} keyword; you must add this extra contribution to the \(C_V\) +value reported by this compute. The variance term can cause significant +round-off error when computing \(C_V\). To address this, the {anharmonic} +keyword can be passed and/or the output format can be specified with more +digits. + +thermo_modify format float '%22.15e' :pre + +The {anharmonic} keyword will instruct the compute to return anharmonic +properties rather than the full properties, which include lattice, harmonic +and anharmonic contributions. +When using this keyword, the compute must be first active (it must be included +via a "thermo_style custom"_thermo_style.html command) while the atoms are +still at their lattice sites (before equilibration). + +The temp-ID specified with compute hma command should be same as the fix-ID of Nose-Hoover ("fix nvt"_fix_nh.html) or +Berendsen ("fix temp/berendsen"_fix_temp_berendsen.html) thermostat used for the simulation. While using this command, Langevin thermostat +("fix langevin"_fix_langevin.html) +should be avoided as its extra forces interfere with the HMA implementation. + + + +NOTE: Compute hma command should be used right after the energy minimization, when the atoms are at their lattice sites. +The simulation should not be started before this command has been used in the input script. + + +The following example illustrates the placement of this command in the input script: + + +min_style cg +minimize 1e-35 1e-15 50000 500000 +compute 1 all hma thermostatid u +fix thermostatid all nvt temp 600.0 600.0 100.0 :pre + + + +NOTE: Compute hma should be used when the atoms of the solid do not diffuse. Diffusion will reduce the precision in the potential energy computation. + + +NOTE: The "fix_modify energy yes"_fix_modify.html command must also be specified if a fix is to contribute potential energy to this command. + +An example input script that uses this compute is included in +examples/USER/hma/ along with corresponding LAMMPS output showing that the HMA +properties fluctuate less than the corresponding conventional properties. + +[Output info:] + +This compute calculates a global vector that includes the n properties +requested as arguments to the command (the potential energy, pressure and/or heat +capacity). The elements of the vector can be accessed by indices 1-n by any +command that uses global vector values as input. See the "Howto +output"_Howto_output.html doc page for an overview of LAMMPS output options. + +The vector values calculated by this compute are "extensive". The +scalar value will be in energy "units"_units.html. + +[Restrictions:] + +This compute is part of the USER-MISC package. It is enabled only +if LAMMPS was built with that package. See the "Build +package"_Build_package.html doc page for more info. + +Usage restricted to canonical (NVT) ensemble simulation only. + +[Related commands:] + +"compute pe"_compute_pe.html, "compute pressure"_compute_pressure.html + +"dynamical matrix"_dynamical_matrix.html provides a finite difference +formulation of the hessian provided by Pair's single_hessian, which is used by +this compute. + +[Default:] none + +:line + +:link(hma-Moustafa) +[(Moustafa)] Sabry G. Moustafa, Andrew J. Schultz, and David A. Kofke, {Very fast averaging of thermal properties of crystals by molecular simulation}, +"Phys. Rev. E \[92\], 043303 (2015)"_https://link.aps.org/doi/10.1103/PhysRevE.92.043303 diff --git a/doc/src/compute_momentum.txt b/doc/src/compute_momentum.txt new file mode 100644 index 0000000000000000000000000000000000000000..2c6ec78cf3056151f8f8cd23b343abe8bdd76c5c --- /dev/null +++ b/doc/src/compute_momentum.txt @@ -0,0 +1,49 @@ +"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c + +:link(lws,http://lammps.sandia.gov) +:link(ld,Manual.html) +:link(lc,Commands_all.html) + +:line + +compute momentum command :h3 + +[Syntax:] + +compute ID group-ID momentum :pre + +ID, group-ID are documented in "compute"_compute.html command +momentum = style name of this compute command :ul + +[Examples:] + +compute 1 all momentum :pre + +[Description:] + +Define a computation that calculates the translational momentum +of a group of particles. + +The momentum of each particles is computed as m v, where m and v are +the mass and velocity of the particle. + +[Output info:] + +This compute calculates a global vector (the summed momentum) of +length 3. This value can be used by any command that uses a global +vector value from a compute as input. See the "Howto +output"_Howto_output.html doc page for an overview of LAMMPS output +options. + +The vector value calculated by this compute is "extensive". The vector +value will be in mass*velocity "units"_units.html. + +[Restrictions:] + +This compute is part of the USER-MISC package. It is only enabled if +LAMMPS was built with that package. See the "Build +package"_Build_package.html doc page for more info. + +[Related commands:] + +[Default:] none diff --git a/doc/src/compute_orientorder_atom.txt b/doc/src/compute_orientorder_atom.txt index 7327a7b1d333a5375d033d5d8f88b9e74efc6237..d59033f17988894b7345c47b5f097787fc5772f2 100644 --- a/doc/src/compute_orientorder_atom.txt +++ b/doc/src/compute_orientorder_atom.txt @@ -19,6 +19,8 @@ keyword = {cutoff} or {nnn} or {degrees} or {components} {cutoff} value = distance cutoff {nnn} value = number of nearest neighbors {degrees} values = nlvalues, l1, l2,... + {wl} value = yes or no + {wl/hat} value = yes or no {components} value = ldegree :pre :ule @@ -27,7 +29,8 @@ keyword = {cutoff} or {nnn} or {degrees} or {components} compute 1 all orientorder/atom compute 1 all orientorder/atom degrees 5 4 6 8 10 12 nnn NULL cutoff 1.5 -compute 1 all orientorder/atom degrees 4 6 components 6 nnn NULL cutoff 3.0 :pre +compute 1 all orientorder/atom wl/hat yes +compute 1 all orientorder/atom components 6 :pre [Description:] @@ -48,7 +51,7 @@ neighbors of the central atom. The angles theta and phi are the standard spherical polar angles defining the direction of the bond vector {rij}. The second equation defines {Ql}, which is a -rotationally invariant scalar quantity obtained by summing +rotationally invariant non-negative amplitude obtained by summing over all the components of degree {l}. The optional keyword {cutoff} defines the distance cutoff @@ -63,7 +66,7 @@ specified distance cutoff are used. The optional keyword {degrees} defines the list of order parameters to be computed. The first argument {nlvalues} is the number of order -parameters. This is followed by that number of integers giving the +parameters. This is followed by that number of non-negative integers giving the degree of each order parameter. Because {Q}2 and all odd-degree order parameters are zero for atoms in cubic crystals (see "Steinhardt"_#Steinhardt), the default order parameters are {Q}4, @@ -71,7 +74,20 @@ parameters are zero for atoms in cubic crystals (see = sqrt(7/3)/8 = 0.19094.... The numerical values of all order parameters up to {Q}12 for a range of commonly encountered high-symmetry structures are given in Table I of "Mickel et -al."_#Mickel. +al."_#Mickel, and these can be reproduced with this compute + +The optional keyword {wl} will output the third-order invariants {Wl} +(see Eq. 1.4 in "Steinhardt"_#Steinhardt) for the same degrees as +for the {Ql} parameters. For the FCC crystal with {nnn} =12, +{W}4 = -sqrt(14/143).(49/4096)/Pi^1.5 = -0.0006722136... + +The optional keyword {wl/hat} will output the normalized third-order +invariants {Wlhat} (see Eq. 2.2 in "Steinhardt"_#Steinhardt) +for the same degrees as for the {Ql} parameters. For the FCC crystal +with {nnn} =12, {W}4hat = -7/3*sqrt(2/429) = -0.159317...The numerical +values of {Wlhat} for a range of commonly encountered high-symmetry +structures are given in Table I of "Steinhardt"_#Steinhardt, and these +can be reproduced with this keyword. The optional keyword {components} will output the components of the normalized complex vector {Ybar_lm} of degree {ldegree}, which must be @@ -82,7 +98,7 @@ particles, as discussed in "ten Wolde"_#tenWolde2. The value of {Ql} is set to zero for atoms not in the specified compute group, as well as for atoms that have less than -{nnn} neighbors within the distance cutoff. +{nnn} neighbors within the distance cutoff, unless {nnn} is NULL. The neighbor list needed to compute this quantity is constructed each time the calculation is performed (i.e. each time a snapshot of atoms @@ -108,6 +124,12 @@ This compute calculates a per-atom array with {nlvalues} columns, giving the {Ql} values for each atom, which are real numbers on the range 0 <= {Ql} <= 1. +If the keyword {wl} is set to yes, then the {Wl} values for each +atom will be added to the output array, which are real numbers. + +If the keyword {wl/hat} is set to yes, then the {Wl_hat} +values for each atom will be added to the output array, which are real numbers. + If the keyword {components} is set, then the real and imaginary parts of each component of (normalized) {Ybar_lm} will be added to the output array in the following order: Re({Ybar_-m}) Im({Ybar_-m}) @@ -130,7 +152,8 @@ hexorder/atom"_compute_hexorder_atom.html [Default:] The option defaults are {cutoff} = pair style cutoff, {nnn} = 12, -{degrees} = 5 4 6 8 10 12 i.e. {Q}4, {Q}6, {Q}8, {Q}10, and {Q}12. +{degrees} = 5 4 6 8 10 12 i.e. {Q}4, {Q}6, {Q}8, {Q}10, and {Q}12, +{wl} = no, {wl/hat} = no, and {components} off :line diff --git a/doc/src/compute_pair_local.txt b/doc/src/compute_pair_local.txt index 1460ba18a5b1ffbadfce39cae346872c16866dd0..10ff68958210b2a1274f80f51e0b7271fcc991da 100644 --- a/doc/src/compute_pair_local.txt +++ b/doc/src/compute_pair_local.txt @@ -64,6 +64,23 @@ which calculate the tangential force between two particles and return its components and magnitude acting on atom I for N = 1,2,3,4. See individual pair styles for details. +When using {pN} with pair style {hybrid}, the output will be the Nth +quantity from the sub-style that computes the pairwise interaction +(based on atom types). If that sub-style does not define a {pN}, +the output will be 0.0. The maximum allowed N is the maximum number +of quantities provided by any sub-style. + +When using {pN} with pair style {hybrid/overlay} the quantities +from all sub-styles that provide them are concatenated together +into one long list. For example, if there are 3 sub-styles and +2 of them have additional output (with 3 and 4 quantities, +respectively), then 7 values ({p1} up to {p7}) are defined. +The values {p1} to {p3} refer to quantities defined by the first +of the two sub-styles. Values {p4} to {p7} refer to quantities +from the second of the two sub-styles. If the referenced {pN} +is not computed for the specific pairwise interaction (based on +atom types), then the output will be 0.0. + The value {dist} will be in distance "units"_units.html. The value {eng} will be in energy "units"_units.html. The values {force}, {fx}, {fy}, and {fz} will be in force "units"_units.html. The values {pN} @@ -126,7 +143,7 @@ options. The output for {dist} will be in distance "units"_units.html. The output for {eng} will be in energy "units"_units.html. The output for {force}, {fx}, {fy}, and {fz} will be in force "units"_units.html. -The outpur for {pN} will be in whatever units the pair style defines. +The output for {pN} will be in whatever units the pair style defines. [Restrictions:] none diff --git a/doc/src/compute_pressure.txt b/doc/src/compute_pressure.txt index bd6e38e3922941b150e29c57643a037066112089..9b27413cfcb171edc249d28657c38bbf8e65a34e 100644 --- a/doc/src/compute_pressure.txt +++ b/doc/src/compute_pressure.txt @@ -16,12 +16,13 @@ ID, group-ID are documented in "compute"_compute.html command pressure = style name of this compute command temp-ID = ID of compute that calculates temperature, can be NULL if not needed zero or more keywords may be appended -keyword = {ke} or {pair} or {bond} or {angle} or {dihedral} or {improper} or {kspace} or {fix} or {virial} :ul +keyword = {ke} or {pair} or {bond} or {angle} or {dihedral} or {improper} or {kspace} or {fix} or {virial} or {pair/hybrid} :ul [Examples:] compute 1 all pressure thermo_temp -compute 1 all pressure NULL pair bond :pre +compute 1 all pressure NULL pair bond +compute 1 all pressure NULL pair/hybrid lj/cut :pre [Description:] @@ -67,6 +68,9 @@ extra keywords are listed, then only those components are summed to compute temperature or ke and/or the virial. The {virial} keyword means include all terms except the kinetic energy {ke}. +The {pair/hybrid} keyword means to only include contribution +from a sub-style in a {hybrid} or {hybrid/overlay} pair style. + Details of how LAMMPS computes the virial efficiently for the entire system, including for many-body potentials and accounting for the effects of periodic boundary conditions are discussed in diff --git a/doc/src/compute_sna_atom.txt b/doc/src/compute_sna_atom.txt index 518d28aec9519d274b2254e6e907ffb652af95d4..eab32d8757255e1c100b4e6b60ae190290d25ea7 100644 --- a/doc/src/compute_sna_atom.txt +++ b/doc/src/compute_sna_atom.txt @@ -196,7 +196,7 @@ for j1 in range(0,twojmax+1): if (j>=j1): print j1/2.,j2/2.,j/2. :pre NOTE: the {diagonal} keyword allowing other possible choices -for the number of bispectrum components was removed in 2019, +for the number of bispectrum components was removed in 2019, since all potentials use the value of 3, corresponding to the above set of bispectrum components. diff --git a/doc/src/compute_spin.txt b/doc/src/compute_spin.txt index d27e402972e881c5896f675e3e0f32eb5fac8ade..0824a70dd02b6f4ca0cbdb6534cf9ded54a8ef26 100644 --- a/doc/src/compute_spin.txt +++ b/doc/src/compute_spin.txt @@ -40,14 +40,14 @@ The simplest way to output the results of the compute spin calculation is to define some of the quantities as variables, and to use the thermo and thermo_style commands, for example: -compute out_mag all spin :pre +compute out_mag all spin :pre -variable mag_z equal c_out_mag\[3\] -variable mag_norm equal c_out_mag\[4\] -variable temp_mag equal c_out_mag\[6\] :pre +variable mag_z equal c_out_mag\[3\] +variable mag_norm equal c_out_mag\[4\] +variable temp_mag equal c_out_mag\[6\] :pre -thermo 10 -thermo_style custom step v_mag_z v_mag_norm v_temp_mag :pre +thermo 10 +thermo_style custom step v_mag_z v_mag_norm v_temp_mag :pre This series of commands evaluates the total magnetization along z, the norm of the total magnetization, and the magnetic temperature. Three variables are diff --git a/doc/src/computes.txt b/doc/src/computes.txt index 926b8da2229a6115f23a22bdd19977d7107cb107..b24387e856dce2081c82907d034fa3824a64bdc5 100644 --- a/doc/src/computes.txt +++ b/doc/src/computes.txt @@ -44,8 +44,10 @@ Computes :h1 compute_group_group compute_gyration compute_gyration_chunk + compute_gyration_shape compute_heat_flux compute_hexorder_atom + compute_hma compute_improper compute_improper_local compute_inertia_chunk @@ -57,6 +59,7 @@ Computes :h1 compute_meso_e_atom compute_meso_rho_atom compute_meso_t_atom + compute_momentum compute_msd compute_msd_chunk compute_msd_nongauss diff --git a/doc/src/create_atoms.txt b/doc/src/create_atoms.txt index d80e2d45f1473d2a4a084b35af0140e6a3e0605a..2c97194cbadb5e606d5f9eb293ce085d8aec92cd 100644 --- a/doc/src/create_atoms.txt +++ b/doc/src/create_atoms.txt @@ -242,9 +242,8 @@ write_dump all atom sinusoid.lammpstrj :pre :c,image(JPG/sinusoid_small.jpg,JPG/sinusoid.jpg) -The {rotate} keyword can only be used with the {single} style and -when adding a single molecule. It allows to specify the orientation -at which the molecule is inserted. The axis of rotation is +The {rotate} keyword allows specification of the orientation +at which molecules are inserted. The axis of rotation is determined by the rotation vector (Rx,Ry,Rz) that goes through the insertion point. The specified {theta} determines the angle of rotation around that axis. Note that the direction of rotation for diff --git a/doc/src/dihedral_harmonic.txt b/doc/src/dihedral_harmonic.txt index 27bc04f9df6d05cf8774270a2900a5fb96cf1d4c..b4071c863c01075a6823d0c8f381581360ee3c89 100644 --- a/doc/src/dihedral_harmonic.txt +++ b/doc/src/dihedral_harmonic.txt @@ -8,6 +8,7 @@ dihedral_style harmonic command :h3 dihedral_style harmonic/intel command :h3 +dihedral_style harmonic/kk command :h3 dihedral_style harmonic/omp command :h3 [Syntax:] diff --git a/doc/src/dihedral_table.txt b/doc/src/dihedral_table.txt index 3f679f57093c95954927fddbe73a3aa9beeb94bd..b3cfd37570b1231dc0cb9642e03db8ddaced0d65 100644 --- a/doc/src/dihedral_table.txt +++ b/doc/src/dihedral_table.txt @@ -191,6 +191,16 @@ switch"_Run_options.html when you invoke LAMMPS, or you can use the See the "Speed packages"_Speed_packages.html doc page for more instructions on how to use the accelerated styles effectively. +[Restart info:] + +This dihedral style writes the settings for the "dihedral_style table" +command to "binary restart files"_restart.html, so a dihedral_style +command does not need to specified in an input script that reads a +restart file. However, the coefficient information is not stored in +the restart file, since it is tabulated in the potential files. Thus, +dihedral_coeff commands do need to be specified in the restart input +script. + [Restrictions:] This dihedral style can only be used if LAMMPS was built with the diff --git a/doc/src/dihedral_table_cut.txt b/doc/src/dihedral_table_cut.txt index b72f34e36e33e19d065482e5fc9755d54f32a858..560f5375a7e06be7f11087ae72534645ecde0c8f 100644 --- a/doc/src/dihedral_table_cut.txt +++ b/doc/src/dihedral_table_cut.txt @@ -189,6 +189,16 @@ Note that one file can contain many sections, each with a tabulated potential. LAMMPS reads the file section by section until it finds one that matches the specified keyword. +[Restart info:] + +This dihedral style writes the settings for the "dihedral_style table/cut" +command to "binary restart files"_restart.html, so a dihedral_style +command does not need to specified in an input script that reads a +restart file. However, the coefficient information is not stored in +the restart file, since it is tabulated in the potential files. Thus, +dihedral_coeff commands do need to be specified in the restart input +script. + [Restrictions:] This dihedral style can only be used if LAMMPS was built with the diff --git a/doc/src/dump.txt b/doc/src/dump.txt index ff1b2dc3a64b9b9f9915c1f5f0b991f83e8536aa..0d08fdf471a851e74a1c936dd0a684c34ed91ffb 100644 --- a/doc/src/dump.txt +++ b/doc/src/dump.txt @@ -21,7 +21,8 @@ dump ID group-ID style N file args :pre ID = user-assigned name for the dump :ulb,l group-ID = ID of the group of atoms to be dumped :l -style = {atom} or {atom/gz} or {atom/mpiio} or {cfg} or {cfg/gz} or {cfg/mpiio} or {custom} or {custom/gz} or {custom/mpiio} or {dcd} or {h5md} or {image} or {local} or {molfile} or {movie} or {netcdf} or {netcdf/mpiio} or {vtk} or {xtc} or {xyz} or {xyz/gz} or {xyz/mpiio} :l +style = {atom} or {atom/gz} or {atom/mpiio} or {cfg} or {cfg/gz} or +{cfg/mpiio} or {custom} or {custom/gz} or {custom/mpiio} or {dcd} or {h5md} or {image} or {local} or {local/gz} or {molfile} or {movie} or {netcdf} or {netcdf/mpiio} or {vtk} or {xtc} or {xyz} or {xyz/gz} or {xyz/mpiio} :l N = dump every this many timesteps :l file = name of file to write dump info to :l args = list of arguments for a particular style :l diff --git a/doc/src/dump_modify.txt b/doc/src/dump_modify.txt index 6be0d26463f86062ca079f7c1349bd7842d10418..994e9fea3c8335c2c18e9ec64f74fe49336fed5e 100644 --- a/doc/src/dump_modify.txt +++ b/doc/src/dump_modify.txt @@ -50,6 +50,7 @@ keyword = {append} or {at} or {buffer} or {delay} or {element} or {every} or {fi {sfactor} arg = coordinate scaling factor (> 0.0) {thermo} arg = {yes} or {no} {tfactor} arg = time scaling factor (> 0.0) + {units} arg = {yes} or {no} {sort} arg = {off} or {id} or N or -N off = no sorting of per-atom lines within a snapshot id = sort per-atom lines by atom ID @@ -620,6 +621,21 @@ threshold criterion is met. Otherwise it is not met. :line +The {units} keyword only applies to the dump {atom}, {custom}, and +{local} styles (and their COMPRESS package versions {atom/gz}, +{custom/gz} and {local/gz}). If set to {yes}, each individual dump +file will contain two extra lines at the very beginning with: + +ITEM: UNITS +\ :pre + +This will output the current selected "units"_units.html style +to the dump file and thus allows visualization and post-processing +tools to determine the choice of units of the data in the dump file. +The default setting is {no}. + +:line + The {unwrap} keyword only applies to the dump {dcd} and {xtc} styles. If set to {yes}, coordinates will be written "unwrapped" by the image flags for each atom. Unwrapped means that if the atom has passed through @@ -924,6 +940,7 @@ scale = yes sort = off for dump styles {atom}, {custom}, {cfg}, and {local} sort = id for dump styles {dcd}, {xtc}, and {xyz} thresh = none +units = no unwrap = no :ul acolor = * red/green/blue/yellow/aqua/cyan diff --git a/doc/src/dynamical_matrix.txt b/doc/src/dynamical_matrix.txt index a7dc4e442ea698865d90c19869b36dc482221220..f207297e9ff49d4ff54b68359bea4a4eb10c593a 100644 --- a/doc/src/dynamical_matrix.txt +++ b/doc/src/dynamical_matrix.txt @@ -47,6 +47,9 @@ package"_Build_package.html doc page for more info. "fix phonon"_fix_phonon.html +"compute hma"_compute_hma.html uses an analytic formulation of the hessian +provided by Pair's single_hessian. + [Default:] -The default settings are file = "dynmat.dyn", binary = no +The default settings are file = "dynmat.dyn", binary = no diff --git a/doc/src/fix.txt b/doc/src/fix.txt index 294802c4fabed63ed9a8572a20ce194edfff22b9..3fc0067e1ada604eea1fb4060ddec7ae2f0dfbf4 100644 --- a/doc/src/fix.txt +++ b/doc/src/fix.txt @@ -165,40 +165,40 @@ page are followed by one or more of (g,i,k,o,t) to indicate which accelerated styles exist. "adapt"_fix_adapt.html - change a simulation parameter over time -"adapt/fep"_fix_adapt_fep.html - +"adapt/fep"_fix_adapt_fep.html - enhanced version of fix adapt "addforce"_fix_addforce.html - add a force to each atom -"addtorque"_fix_addtorque.html - +"addtorque"_fix_addtorque.html - add a torque to a group of atoms "append/atoms"_fix_append_atoms.html - append atoms to a running simulation -"atc"_fix_atc.html - +"atc"_fix_atc.html - initiates a coupled MD/FE simulation "atom/swap"_fix_atom_swap.html - Monte Carlo atom type swapping "ave/atom"_fix_ave_atom.html - compute per-atom time-averaged quantities "ave/chunk"_fix_ave_chunk.html - compute per-chunk time-averaged quantities "ave/correlate"_fix_ave_correlate.html - compute/output time correlations "ave/correlate/long"_fix_ave_correlate_long.html - "ave/histo"_fix_ave_histo.html - compute/output time-averaged histograms -"ave/histo/weight"_fix_ave_histo.html - +"ave/histo/weight"_fix_ave_histo.html - weighted version of fix ave/histo "ave/time"_fix_ave_time.html - compute/output global time-averaged quantities "aveforce"_fix_aveforce.html - add an averaged force to each atom "balance"_fix_balance.html - perform dynamic load-balancing -"bocs"_fix_bocs.html - +"bocs"_fix_bocs.html - NPT style time integration with pressure correction "bond/break"_fix_bond_break.html - break bonds on the fly "bond/create"_fix_bond_create.html - create bonds on the fly -"bond/react"_fix_bond_react.html - +"bond/react"_fix_bond_react.html - apply topology changes to model reactions "bond/swap"_fix_bond_swap.html - Monte Carlo bond swapping "box/relax"_fix_box_relax.html - relax box size during energy minimization -"client/md"_fix_client_md.html - -"cmap"_fix_cmap.html - -"colvars"_fix_colvars.html - -"controller"_fix_controller.html - +"client/md"_fix_client_md.html - MD client for client/server simulations +"cmap"_fix_cmap.html - enables CMAP cross-terms of the CHARMM force field +"colvars"_fix_colvars.html - interface to the collective variables “Colvars” library +"controller"_fix_controller.html - apply control loop feedback mechanism "deform"_fix_deform.html - change the simulation box size/shape "deposit"_fix_deposit.html - add new atoms above a surface -"dpd/energy"_fix_dpd_energy.html - +"dpd/energy"_fix_dpd_energy.html - constant energy dissipative particle dynamics "drag"_fix_drag.html - drag atoms towards a defined coordinate -"drude"_fix_drude.html - -"drude/transform/direct"_fix_drude_transform.html - -"drude/transform/inverse"_fix_drude_transform.html - +"drude"_fix_drude.html - part of Drude oscillator polarization model +"drude/transform/direct"_fix_drude_transform.html - part of Drude oscillator polarization model +"drude/transform/inverse"_fix_drude_transform.html - part of Drude oscillator polarization model "dt/reset"_fix_dt_reset.html - reset the timestep based on velocity, forces -"edpd/source"_fix_dpd_source.html - +"edpd/source"_fix_dpd_source.html - add heat source to eDPD simulations "efield"_fix_efield.html - impose electric field on system "ehex"_fix_ehex.html - enhanced heat exchange algorithm "electron/stopping"_fix_electron_stopping.html - electronic stopping power as a friction force @@ -208,27 +208,26 @@ accelerated styles exist. "eos/table/rx"_fix_eos_table_rx.html - "evaporate"_fix_evaporate.html - remove atoms from simulation periodically "external"_fix_external.html - callback to an external driver program -"ffl"_fix_ffl.html - -"filter/corotate"_fix_filter_corotate.html - -"flow/gauss"_fix_flow_gauss.html - +"ffl"_fix_ffl.html - apply a Fast-Forward Langevin equation thermostat +"filter/corotate"_fix_filter_corotate.html - implement corotation filter to allow larger timesteps with r-RESPA +"flow/gauss"_fix_flow_gauss.html - Gaussian dynamics for constant mass flux "freeze"_fix_freeze.html - freeze atoms in a granular simulation "gcmc"_fix_gcmc.html - grand canonical insertions/deletions -"gld"_fix_gcmc.html - generalized Langevin dynamics integrator -"gld"_fix_gld.html - -"gle"_fix_gle.html - +"gld"_fix_gld.html - generalized Langevin dynamics integrator +"gle"_fix_gle.html - generalized Langevin equation thermostat "gravity"_fix_gravity.html - add gravity to atoms in a granular simulation -"grem"_fix_grem.html - +"grem"_fix_grem.html - implements the generalized replica exchange method "halt"_fix_halt.html - terminate a dynamics run or minimization "heat"_fix_heat.html - add/subtract momentum-conserving heat "hyper/global"_fix_hyper_global.html - global hyperdynamics "hyper/local"_fix_hyper_local.html - local hyperdynamics -"imd"_fix_imd.html - +"imd"_fix_imd.html - implements the “Interactive MD” (IMD) protocol "indent"_fix_indent.html - impose force due to an indenter -"ipi"_fix_ipi.html - +"ipi"_fix_ipi.html - enable LAMMPS to run as a client for i-PI path-integral simulations "langevin"_fix_langevin.html - Langevin temperature control -"langevin/drude"_fix_langevin_drude.html - -"langevin/eff"_fix_langevin_eff.html - -"langevin/spin"_fix_langevin_spin.html - +"langevin/drude"_fix_langevin_drude.html - Langevin temperature control of Drude oscillators +"langevin/eff"_fix_langevin_eff.html - Langevin temperature control for the electron force field model +"langevin/spin"_fix_langevin_spin.html - Langevin temperature control for a spin or spin-lattice system "latte"_fix_latte.html - wrapper on LATTE density-functional tight-binding code "lb/fluid"_fix_lb_fluid.html - "lb/momentum"_fix_lb_momentum.html - @@ -236,64 +235,60 @@ accelerated styles exist. "lb/rigid/pc/sphere"_fix_lb_rigid_pc_sphere.html - "lb/viscous"_fix_lb_viscous.html - "lineforce"_fix_lineforce.html - constrain atoms to move in a line -"manifoldforce"_fix_manifoldforce.html - -"meso"_fix_meso.html - -"meso"_fix_meso_move.html - move mesoscopic SPH/SDPD particles in a prescribed fashion -"meso/move"_fix_meso_move.html - +"manifoldforce"_fix_manifoldforce.html - restrain atoms to a manifold during minimization +"meso"_fix_meso.html - time integration for SPH/DPDE particles +"meso/move"_fix_meso_move.html - move mesoscopic SPH/SDPD particles in a prescribed fashion "meso/stationary"_fix_meso_stationary.html - "momentum"_fix_momentum.html - zero the linear and/or angular momentum of a group of atoms "move"_fix_move.html - move atoms in a prescribed fashion -"mscg"_fix_mscg.html - +"mscg"_fix_mscg.html - apply MSCG method for force-matching to generate coarse grain models "msst"_fix_msst.html - multi-scale shock technique (MSST) integration -"mvv/dpd"_fix_mvv_dpd.html - -"mvv/edpd"_fix_mvv_dpd.html - -"mvv/tdpd"_fix_mvv_dpd.html - +"mvv/dpd"_fix_mvv_dpd.html - DPD using the modified velocity-Verlet integration algorithm +"mvv/edpd"_fix_mvv_dpd.html - constant energy DPD using the modified velocity-Verlet algorithm +"mvv/tdpd"_fix_mvv_dpd.html - constant temperature DPD using the modified velocity-Verlet algorithm "neb"_fix_neb.html - nudged elastic band (NEB) spring forces "nph"_fix_nh.html - constant NPH time integration via Nose/Hoover "nph/asphere"_fix_nph_asphere.html - NPH for aspherical particles -"nph/body"_fix_nph_body.html - -"nph/body"_fix_nve_body.html - NPH for body particles -"nph/eff"_fix_nh_eff.html - +"nph/body"_fix_nph_body.html - NPH for body particles +"nph/eff"_fix_nh_eff.html - NPH for nuclei and electrons in the electron force field model "nph/sphere"_fix_nph_sphere.html - NPH for spherical particles "nphug"_fix_nphug.html - constant-stress Hugoniostat integration "npt"_fix_nh.html - constant NPT time integration via Nose/Hoover "npt/asphere"_fix_npt_asphere.html - NPT for aspherical particles -"npt/body"_fix_npt_body.html - -"npt/body"_fix_nve_body.html - NPT for body particles -"npt/eff"_fix_nh_eff.html - +"npt/body"_fix_npt_body.html - NPT for body particles +"npt/eff"_fix_nh_eff.html - NPT for nuclei and electrons in the electron force field model "npt/sphere"_fix_npt_sphere.html - NPT for spherical particles -"npt/uef"_fix_nh_uef.html - +"npt/uef"_fix_nh_uef.html - NPT style time integration with diagonal flow "nve"_fix_nve.html - constant NVE time integration "nve/asphere"_fix_nve_asphere.html - NVE for aspherical particles -"nve/asphere/noforce"_fix_nve_asphere_noforce.html - NVE for aspherical particles without forces" -"nve/awpmd"_fix_nve_awpmd.html - +"nve/asphere/noforce"_fix_nve_asphere_noforce.html - NVE for aspherical particles without forces +"nve/awpmd"_fix_nve_awpmd.html - NVE for the Antisymmetrized Wave Packet Molecular Dynamics model "nve/body"_fix_nve_body.html - NVE for body particles -"nve/dot"_fix_nve_dot.html - -"nve/dotc/langevin"_fix_nve_dotc_langevin.html - -"nve/eff"_fix_nve_eff.html - +"nve/dot"_fix_nve_dot.html - rigid body constant energy time integrator for coarse grain models +"nve/dotc/langevin"_fix_nve_dotc_langevin.html - Langevin style rigid body time integrator for coarse grain models +"nve/eff"_fix_nve_eff.html - NVE for nuclei and electrons in the electron force field model "nve/limit"_fix_nve_limit.html - NVE with limited step length "nve/line"_fix_nve_line.html - NVE for line segments "nve/manifold/rattle"_fix_nve_manifold_rattle.html - "nve/noforce"_fix_nve_noforce.html - NVE without forces (v only) "nve/sphere"_fix_nve_sphere.html - NVE for spherical particles -"nve/spin"_fix_nve_spin.html - +"nve/spin"_fix_nve_spin.html - NVE for a spin or spin-lattice system "nve/tri"_fix_nve_tri.html - NVE for triangles -"nvk"_fix_nvk.html - -"nvt"_fix_nh.html - constant NVT time integration via Nose/Hoover +"nvk"_fix_nvk.html - constant kinetic energy time integration +"nvt"_fix_nh.html - NVT time integration via Nose/Hoover "nvt/asphere"_fix_nvt_asphere.html - NVT for aspherical particles -"nvt/body"_fix_nve_body.html - NVT for body particles -"nvt/body"_fix_nvt_body.html - -"nvt/eff"_fix_nh_eff.html - +"nvt/body"_fix_nvt_body.html - NVT for body particles +"nvt/eff"_fix_nh_eff.html - NVE for nuclei and electrons in the electron force field model "nvt/manifold/rattle"_fix_nvt_manifold_rattle.html - "nvt/sllod"_fix_nvt_sllod.html - NVT for NEMD with SLLOD equations -"nvt/sllod/eff"_fix_nvt_sllod_eff.html - +"nvt/sllod/eff"_fix_nvt_sllod_eff.html - NVT for NEMD with SLLOD equations for the electron force field model "nvt/sphere"_fix_nvt_sphere.html - NVT for spherical particles -"nvt/uef"_fix_nh_uef.html - +"nvt/uef"_fix_nh_uef.html - NVT style time integration with diagonal flow "oneway"_fix_oneway.html - constrain particles on move in one direction "orient/bcc"_fix_orient.html - add grain boundary migration force for BCC "orient/fcc"_fix_orient.html - add grain boundary migration force for FCC -"phonon"_fix_phonon.html - -"pimd"_fix_pimd.html - +"phonon"_fix_phonon.html - calculate dynamical matrix from MD simulations +"pimd"_fix_pimd.html - Feynman path integral molecular dynamics "planeforce"_fix_planeforce.html - constrain atoms to move in a plane "plumed"_fix_plumed.html - wrapper on PLUMED free energy library "poems"_fix_poems.html - constrain clusters of atoms to move as coupled rigid bodies @@ -302,24 +297,24 @@ accelerated styles exist. "press/berendsen"_fix_press_berendsen.html - pressure control by Berendsen barostat "print"_fix_print.html - print text and variables during a simulation "property/atom"_fix_property_atom.html - add customized per-atom values -"python/invoke"_fix_python_invoke.html - -"python/move"_fix_python_move.html - -"qbmsst"_fix_qbmsst.html - +"python/invoke"_fix_python_invoke.html - call a Python function during a simulation +"python/move"_fix_python_move.html - call a Python function during a simulation run +"qbmsst"_fix_qbmsst.html - quantum bath multi-scale shock technique time integrator "qeq/comb"_fix_qeq_comb.html - charge equilibration for COMB potential "qeq/dynamic"_fix_qeq.html - charge equilibration via dynamic method "qeq/fire"_fix_qeq.html - charge equilibration via FIRE minimizer "qeq/point"_fix_qeq.html - charge equilibration via point method -"qeq/reax"_fix_qeq_reax.html - +"qeq/reax"_fix_qeq_reax.html - charge equilibration for ReaxFF potential "qeq/shielded"_fix_qeq.html - charge equilibration via shielded method "qeq/slater"_fix_qeq.html - charge equilibration via Slater method -"qmmm"_fix_qmmm.html - -"qtb"_fix_qtb.html - +"qmmm"_fix_qmmm.html - functionality to enable a quantum mechanics/molecular mechanics coupling +"qtb"_fix_qtb.html - implement quantum thermal bath scheme "rattle"_fix_shake.html - RATTLE constraints on bonds and/or angles "reax/c/bonds"_fix_reaxc_bonds.html - write out ReaxFF bond information "reax/c/species"_fix_reaxc_species.html - write out ReaxFF molecule information "recenter"_fix_recenter.html - constrain the center-of-mass position of a group of atoms "restrain"_fix_restrain.html - constrain a bond, angle, dihedral -"rhok"_fix_rhok.html - +"rhok"_fix_rhok.html - add bias potential for long-range ordered systems "rigid"_fix_rigid.html - constrain one or more clusters of atoms to move as a rigid body with NVE integration "rigid/meso"_fix_rigid_meso.html - constrain clusters of mesoscopic SPH/SDPD particles to move as a rigid body "rigid/nph"_fix_rigid.html - constrain one or more clusters of atoms to move as a rigid body with NPH integration @@ -335,8 +330,8 @@ accelerated styles exist. "saed/vtk"_fix_saed_vtk.html - "setforce"_fix_setforce.html - set the force on each atom "shake"_fix_shake.html - SHAKE constraints on bonds and/or angles -"shardlow"_fix_shardlow.html - -"smd"_fix_smd.html - +"shardlow"_fix_shardlow.html - integration of DPD equations of motion using the Shardlow splitting +"smd"_fix_smd.html - applied a steered MD force to a group "smd/adjust_dt"_fix_smd_adjust_dt.html - "smd/integrate_tlsph"_fix_smd_integrate_tlsph.html - "smd/integrate_ulsph"_fix_smd_integrate_ulsph.html - @@ -355,13 +350,13 @@ accelerated styles exist. "temp/csld"_fix_temp_csvr.html - canonical sampling thermostat with Langevin dynamics "temp/csvr"_fix_temp_csvr.html - canonical sampling thermostat with Hamiltonian dynamics "temp/rescale"_fix_temp_rescale.html - temperature control by velocity rescaling -"temp/rescale/eff"_fix_temp_rescale_eff.html - +"temp/rescale/eff"_fix_temp_rescale_eff.html - temperature control by velocity rescaling in the electron force field model "tfmc"_fix_tfmc.html - perform force-bias Monte Carlo with time-stamped method "thermal/conductivity"_fix_thermal_conductivity.html - Muller-Plathe kinetic energy exchange for thermal conductivity calculation "ti/spring"_fix_ti_spring.html - "tmd"_fix_tmd.html - guide a group of atoms to a new configuration "ttm"_fix_ttm.html - two-temperature model for electronic/atomic coupling -"ttm/mod"_fix_ttm.html - +"ttm/mod"_fix_ttm.html - enhanced two-temperature model with additional options "tune/kspace"_fix_tune_kspace.html - auto-tune KSpace parameters "vector"_fix_vector.html - accumulate a global vector every N timesteps "viscosity"_fix_viscosity.html - Muller-Plathe momentum exchange for viscosity calculation @@ -369,17 +364,18 @@ accelerated styles exist. "wall/body/polygon"_fix_wall_body_polygon.html - "wall/body/polyhedron"_fix_wall_body_polyhedron.html - "wall/colloid"_fix_wall.html - Lennard-Jones wall interacting with finite-size particles -"wall/ees"_fix_wall_ees.html - +"wall/ees"_fix_wall_ees.html - wall for ellipsoidal particles "wall/gran"_fix_wall_gran.html - frictional wall(s) for granular simulations "wall/gran/region"_fix_wall_gran_region.html - "wall/harmonic"_fix_wall.html - harmonic spring wall "wall/lj1043"_fix_wall.html - Lennard-Jones 10-4-3 wall "wall/lj126"_fix_wall.html - Lennard-Jones 12-6 wall "wall/lj93"_fix_wall.html - Lennard-Jones 9-3 wall +"wall/morse"_fix_wall.html - Morse potential wall "wall/piston"_fix_wall_piston.html - moving reflective piston wall "wall/reflect"_fix_wall_reflect.html - reflecting wall(s) "wall/region"_fix_wall_region.html - use region surface as wall -"wall/region/ees"_fix_wall_ees.html - +"wall/region/ees"_fix_wall_ees.html - use region surface as wall for ellipsoidal particles "wall/srd"_fix_wall_srd.html - slip/no-slip wall for SRD particles :ul [Restrictions:] diff --git a/doc/src/fix_adapt.txt b/doc/src/fix_adapt.txt index 0d862a890d0d9f591e1a5152386eaf4df7c193dc..4f047ec42d05503942347789d4fb371f33141fc1 100644 --- a/doc/src/fix_adapt.txt +++ b/doc/src/fix_adapt.txt @@ -149,8 +149,7 @@ meaning of these parameters: "spin/neel"_pair_spin_neel.html: coulombic_cutoff: type global: "table"_pair_table.html: table_cutoff: type pairs: "ufm"_pair_ufm.html: epsilon,sigma: type pairs: -"soft"_pair_soft.html: a: type pairs: -"kim"_pair_kim.html: PARAM_FREE_*:i,j,...: global :tb(c=3,s=:) +"soft"_pair_soft.html: a: type pairs: :tb(c=3,s=:) NOTE: It is easy to add new pairwise potentials and their parameters to this list. All it typically takes is adding an extract() method to diff --git a/doc/src/fix_bocs.txt b/doc/src/fix_bocs.txt index db9c35069cce326a6174d97f1d231fedbc2e35c5..bb7ac3713c86f0d4ceb6bf5e9e1a3fd8f3ac6677 100644 --- a/doc/src/fix_bocs.txt +++ b/doc/src/fix_bocs.txt @@ -47,13 +47,13 @@ or {cubic_spline}. With either spline method, the only argument that needs to follow it is the name of a file that contains the desired pressure correction -as a function of volume. The file should be formatted so each line has: +as a function of volume. The file must be formatted so each line has: Volume_i, PressureCorrection_i :pre Note both the COMMA and the SPACE separating the volume's value and its corresponding pressure correction. The volumes in the file -should be uniformly spaced. Both the volumes and the pressure corrections +must be uniformly spaced. Both the volumes and the pressure corrections should be provided in the proper units, e.g. if you are using {units real}, the volumes should all be in cubic angstroms, and the pressure corrections should all be in atmospheres. Furthermore, the table should start/end at a diff --git a/doc/src/fix_bond_react.txt b/doc/src/fix_bond_react.txt index 34f0e6daf7ff06daf52d87d5bcd591f8511162ed..fb8ed95afb2396b12d027450a9691d754ce03184 100644 --- a/doc/src/fix_bond_react.txt +++ b/doc/src/fix_bond_react.txt @@ -24,7 +24,7 @@ common_keyword = {stabilization} :l {stabilization} values = {no} or {yes} {group-ID} {xmax} {no} = no reaction site stabilization {yes} = perform reaction site stabilization - {group-ID} = user-assigned prefix for the dynamic group of non-reacting atoms + {group-ID} = user-assigned prefix for the dynamic group of atoms not currently involved in a reaction {xmax} = xmax value that is used by an internally-created "nve/limit"_fix_nve_limit.html integrator :pre react = mandatory argument indicating new reaction specification :l react-ID = user-assigned name for the reaction :l @@ -52,6 +52,8 @@ react = mandatory argument indicating new reaction specification :l [Examples:] +For unabridged example scripts and files, see examples/USER/misc/bond_react. + molecule mol1 pre_reacted_topology.txt molecule mol2 post_reacted_topology.txt fix 5 all bond/react react myrxn1 all 1 0 3.25 mol1 mol2 map_file.txt :pre @@ -106,6 +108,20 @@ involved in any new reactions. The {xmax} value keyword should typically be set to the maximum distance that non-reacting atoms move during the simulation. +Fix bond/react creates and maintains two important dynamic groups of +atoms when using the {stabilization} keyword. The first group contains +all atoms currently involved in a reaction; this group is +automatically thermostatted by an internally-created +"nve/limit"_fix_nve_limit.html integrator. The second group contains +all atoms currently not involved in a reaction. This group should be +used by a thermostat in order to time integrate the system. The name +of this group of non-reacting atoms is created by appending '_REACT' +to the group-ID argument of the {stabilization} keyword, as shown in +the second example above. + +NOTE: When using reaction stabilization, you should generally not have +a separate thermostat which acts on the 'all' group. + The group-ID set using the {stabilization} keyword can be an existing static group or a previously-unused group-ID. It cannot be specified as 'all'. If the group-ID is previously unused, the fix bond/react @@ -116,20 +132,17 @@ internally-created dynamic group. In both cases, this new dynamic group is named by appending '_REACT' to the group-ID, e.g. nvt_grp_REACT. By specifying an existing group, you may thermostat constant-topology parts of your system separately. The dynamic group -contains only non-reacting atoms at a given timestep, and therefore -should be used by a subsequent system-wide time integrator such as -nvt, npt, or nve, as shown in the second example above. The time -integration command should be placed after the fix bond/react command -due to the internal dynamic grouping performed by fix bond/react. +contains only atoms not involved in a reaction at a given timestep, +and therefore should be used by a subsequent system-wide time +integrator such as nvt, npt, or nve, as shown in the second example +above (full examples can be found at examples/USER/misc/bond_react). +The time integration command should be placed after the fix bond/react +command due to the internal dynamic grouping performed by fix +bond/react. NOTE: If the group-ID is an existing static group, react-group-IDs should also be specified as this static group, or a subset. -NOTE: If the group-ID is previously unused, the internally-created -group applies to all atoms in the system, i.e. you should generally -not have a separate thermostat which acts on the 'all' group, or any -other group. - The following comments pertain to each {react} argument (in other words, can be customized for each reaction, or reaction step): @@ -173,20 +186,25 @@ reacting atoms. Some atoms in the pre-reacted template that are not reacting may have missing topology with respect to the simulation. For example, the -pre-reacted template may contain an atom that would connect to the -rest of a long polymer chain. These are referred to as edge atoms, and -are also specified in the map file. When the pre-reaction template -contains edge atoms, not all atoms, bonds, charges, etc. specified in -the reaction templates will be updated. Specifically, topology that -involves only atoms that are 'too near' to template edges will not be -updated. The definition of 'too near the edge' depends on which -interactions are defined in the simulation. If the simulation has -defined dihedrals, atoms within two bonds of edge atoms are considered -'too near the edge.' If the simulation defines angles, but not -dihedrals, atoms within one bond of edge atoms are considered 'too -near the edge.' If just bonds are defined, only edge atoms are +pre-reacted template may contain an atom that, in the simulation, is +currently connected to the rest of a long polymer chain. These are +referred to as edge atoms, and are also specified in the map file. All +pre-reaction template atoms should be linked to a bonding atom, via at +least one path that does not involve edge atoms. When the pre-reaction +template contains edge atoms, not all atoms, bonds, charges, etc. +specified in the reaction templates will be updated. Specifically, +topology that involves only atoms that are 'too near' to template +edges will not be updated. The definition of 'too near the edge' +depends on which interactions are defined in the simulation. If the +simulation has defined dihedrals, atoms within two bonds of edge atoms +are considered 'too near the edge.' If the simulation defines angles, +but not dihedrals, atoms within one bond of edge atoms are considered +'too near the edge.' If just bonds are defined, only edge atoms are considered 'too near the edge.' +NOTE: Small molecules, i.e. ones that have all their atoms contained +within the reaction templates, never have edge atoms. + Note that some care must be taken when a building a molecule template for a given simulation. All atom types in the pre-reacted template must be the same as those of a potential reaction site in the @@ -248,7 +266,7 @@ either 'none' or 'charges.' Further details are provided in the discussion of the 'update_edges' keyword. The fourth optional section begins with the keyword 'Constraints' and lists additional criteria that must be satisfied in order for the reaction to occur. Currently, -there is one type of constraint available, as discussed below. +there are two types of constraints available, as discussed below. A sample map file is given below: @@ -282,14 +300,23 @@ Equivalences :pre :line Any number of additional constraints may be specified in the -Constraints section of the map file. Currently there is one type of -additional constraint, of type 'distance', whose syntax is as follows: +Constraints section of the map file. The constraint of type 'distance' +has syntax as follows: distance {ID1} {ID2} {rmin} {rmax} :pre where 'distance' is the required keyword, {ID1} and {ID2} are pre-reaction atom IDs, and these two atoms must be separated by a -distance between {rmin} and {rmax} for the reaction to occur. This +distance between {rmin} and {rmax} for the reaction to occur. + +The constraint of type 'angle' has the following syntax: + +angle {ID1} {ID2} {ID3} {amin} {amax} :pre + +where 'angle' is the required keyword, {ID1}, {ID2} and {ID3} are +pre-reaction atom IDs, and these three atoms must form an angle +between {amin} and {amax} for the reaction to occur (where {ID2} is +the central atom). Angles must be specified in degrees. This constraint can be used to enforce a certain orientation between reacting molecules. @@ -352,12 +379,13 @@ an atom that is not deleted. In addition to deleting unwanted reaction by-products, this feature can be used to remove specific topologies, such as small rings, that may be otherwise indistinguishable. -Also, it may be beneficial to ensure reacting atoms are at a certain -temperature before being released to the overall thermostat. For this, -you can use the internally-created dynamic group named -"bond_react_MASTER_group." For example, adding the following command -would thermostat the group of all atoms currently involved in a -reaction: +Optionally, you can enforce additional behaviors on reacting atoms. +For example, it may be beneficial to force reacting atoms to remain at +a certain temperature. For this, you can use the internally-created +dynamic group named "bond_react_MASTER_group", which consists of all +atoms currently involved in a reaction. For example, adding the +following command would add an additional thermostat to the group of +all currently-reacting atoms: fix 1 bond_react_MASTER_group temp/rescale 1 300 300 10 1 :pre @@ -378,10 +406,11 @@ local command. [Restart, fix_modify, output, run start/stop, minimize info:] -No information about this fix is written to "binary restart -files"_restart.html, aside from internally-created per-atom -properties. None of the "fix_modify"_fix_modify.html options are -relevant to this fix. +Cumulative reaction counts for each reaction are written to "binary +restart files"_restart.html. These values are associated with the +reaction name (react-ID). Additionally, internally-created per-atom +properties are stored to allow for smooth restarts. None of the +"fix_modify"_fix_modify.html options are relevant to this fix. This fix computes one statistic for each {react} argument that it stores in a global vector, of length 'number of react arguments', that @@ -392,8 +421,8 @@ These is 1 quantity for each react argument: (1) cumulative # of reactions occurred :ul -No parameter of this fix can be used with the {start/stop} keywords of -the "run"_run.html command. This fix is not invoked during "energy +No parameter of this fix can be used with the {start/stop} keywords +of the "run"_run.html command. This fix is not invoked during "energy minimization"_minimize.html. When fix bond/react is 'unfixed,' all internally-created groups are @@ -403,18 +432,20 @@ all other fixes that use any group created by fix bond/react. [Restrictions:] This fix is part of the USER-MISC package. It is only enabled if -LAMMPS was built with that package. See the "Build -package"_Build_package.html doc page for more info. +LAMMPS was built with that package. See the +"Build package"_Build_package.html doc page for more info. [Related commands:] -"fix bond/create"_fix_bond_create.html, "fix -bond/break"_fix_bond_break.html, "fix bond/swap"_fix_bond_swap.html, +"fix bond/create"_fix_bond_create.html, +"fix bond/break"_fix_bond_break.html, +"fix bond/swap"_fix_bond_swap.html, "dump local"_dump.html, "special_bonds"_special_bonds.html [Default:] -The option defaults are stabilization = no, prob = 1.0, stabilize_steps = 60, update_edges = none +The option defaults are stabilization = no, prob = 1.0, stabilize_steps = 60, +update_edges = none :line diff --git a/doc/src/fix_controller.txt b/doc/src/fix_controller.txt index 7458f1bcfa015985158cbb3a1148fe625eb964e4..45eb646b8e5f4e639f21f6bd2c40150bb51ac4fc 100644 --- a/doc/src/fix_controller.txt +++ b/doc/src/fix_controller.txt @@ -31,7 +31,6 @@ cvar = name of control variable :l [Examples:] - fix 1 all controller 100 1.0 0.5 0.0 0.0 c_thermo_temp 1.5 tcontrol fix 1 all controller 100 0.2 0.5 0 100.0 v_pxxwall 1.01325 xwall fix 1 all controller 10000 0.2 0.5 0 2000 v_avpe -3.785 tcontrol :pre diff --git a/doc/src/fix_langevin.txt b/doc/src/fix_langevin.txt index 861eed4a6fc9a4eb08aa4dc5954797e178c0b260..07d8b274aa8d2138540bc8880c8f2ae89a3fd139 100644 --- a/doc/src/fix_langevin.txt +++ b/doc/src/fix_langevin.txt @@ -24,9 +24,10 @@ keyword = {angmom} or {omega} or {scale} or {tally} or {zero} :l {angmom} value = {no} or factor {no} = do not thermostat rotational degrees of freedom via the angular momentum factor = do thermostat rotational degrees of freedom via the angular momentum and apply numeric scale factor as discussed below - {gjf} value = {no} or {yes} + {gjf} value = {no} or {vfull} or {vhalf} {no} = use standard formulation - {yes} = use Gronbech-Jensen/Farago formulation + {vfull} = use Gronbech-Jensen/Farago formulation + {vhalf} = use 2GJ formulation {omega} value = {no} or {yes} {no} = do not thermostat rotational degrees of freedom via the angular velocity {yes} = do thermostat rotational degrees of freedom via the angular velocity @@ -217,6 +218,10 @@ the particles. As described below, this energy can then be printed out or added to the potential energy of the system to monitor energy conservation. +NOTE: this accumulated energy does NOT include kinetic energy removed +by the {zero} flag. LAMMPS will print a warning when both options are +active. + The keyword {zero} can be used to eliminate drift due to the thermostat. Because the random forces on different atoms are independent, they do not sum exactly to zero. As a result, this fix @@ -232,29 +237,24 @@ The keyword {gjf} can be used to run the "Gronbech-Jensen/Farago described in the papers cited below, the purpose of this method is to enable longer timesteps to be used (up to the numerical stability limit of the integrator), while still producing the correct Boltzmann -distribution of atom positions. It is implemented within LAMMPS, by -changing how the random force is applied so that it is composed of -the average of two random forces representing half-contributions from -the previous and current time intervals. - -In common with all methods based on Verlet integration, the -discretized velocities generated by this method in conjunction with -velocity-Verlet time integration are not exactly conjugate to the -positions. As a result the temperature (computed from the discretized -velocities) will be systematically lower than the target temperature, -by a small amount which grows with the timestep. Nonetheless, the -distribution of atom positions will still be consistent with the +distribution of atom positions. + +The current implementation provides the user with the option to output +the velocity in one of two forms: {vfull} or {vhalf}, which replaces +the outdated option {yes}. The {gjf} option {vfull} outputs the on-site +velocity given in "Gronbech-Jensen/Farago"_#Gronbech-Jensen; this velocity +is shown to be systematically lower than the target temperature by a small +amount, which grows quadratically with the timestep. +The {gjf} option {vhalf} outputs the 2GJ half-step velocity given in +"Gronbech Jensen/Gronbech-Jensen"_#2Gronbech-Jensen; this velocity is shown +to not have any linear statistical errors for any stable time step. +An overview of statistically correct Boltzmann and Maxwell-Boltzmann +sampling of true on-site and true half-step velocities is given in +"Gronbech-Jensen_#1Gronbech-Jensen. +Regardless of the choice of output velocity, the sampling of the configurational +distribution of atom positions is the same, and linearly consistent with the target temperature. -As an example of using the {gjf} keyword, for molecules containing C-H -bonds, configurational properties generated with dt = 2.5 fs and tdamp -= 100 fs are indistinguishable from dt = 0.5 fs. Because the velocity -distribution systematically decreases with increasing timestep, the -method should not be used to generate properties that depend on the -velocity distribution, such as the velocity auto-correlation function -(VACF). In this example, the velocity distribution at dt = 2.5fs -generates an average temperature of 220 K, instead of 300 K. - :line Styles with a {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are @@ -312,7 +312,10 @@ This fix can ramp its target temperature over multiple runs, using the This fix is not invoked during "energy minimization"_minimize.html. -[Restrictions:] none +[Restrictions:] + +For {gjf} do not choose damp=dt/2. {gjf} is not compatible +with run_style respa. [Related commands:] @@ -335,5 +338,10 @@ types, tally = no, zero = no, gjf = no. :link(Gronbech-Jensen) [(Gronbech-Jensen)] Gronbech-Jensen and Farago, Mol Phys, 111, 983 -(2013); Gronbech-Jensen, Hayre, and Farago, Comp Phys Comm, -185, 524 (2014) +(2013); Gronbech-Jensen, Hayre, and Farago, Comp Phys Comm, 185, 524 (2014) + +:link(2Gronbech-Jensen) +[(Gronbech-Jensen)] Gronbech Jensen and Gronbech-Jensen, Mol Phys, 117, 2511 (2019) + +:link(1Gronbech-Jensen) +[(Gronbech-Jensen)] Gronbech-Jensen, Mol Phys (2019); https://doi.org/10.1080/00268976.2019.1662506 diff --git a/doc/src/fix_langevin_spin.txt b/doc/src/fix_langevin_spin.txt index e4065adad54375a1b5b922f36d4c7073b2414496..e5dccc5e572e7dfb622ba68624bdd148b16c6ad8 100644 --- a/doc/src/fix_langevin_spin.txt +++ b/doc/src/fix_langevin_spin.txt @@ -50,7 +50,7 @@ As an example: fix 1 all precession/spin zeeman 0.01 0.0 0.0 1.0 fix 2 all langevin/spin 300.0 0.01 21 -fix 3 all nve/spin lattice yes :pre +fix 3 all nve/spin lattice moving :pre is correct, but defining a force/spin command after the langevin/spin command would give an error message. diff --git a/doc/src/fix_neb_spin.txt b/doc/src/fix_neb_spin.txt index 89420f451ca793260a306b5ea60a556fd1968291..e62d2972709aba063210ce4b456d0ab96302f0e7 100644 --- a/doc/src/fix_neb_spin.txt +++ b/doc/src/fix_neb_spin.txt @@ -24,18 +24,18 @@ fix 1 active neb/spin 1.0 [Description:] Add nudging forces to spins in the group for a multi-replica -simulation run via the "neb/spin"_neb_spin.html command to perform a -geodesic nudged elastic band (GNEB) calculation for finding the +simulation run via the "neb/spin"_neb_spin.html command to perform a +geodesic nudged elastic band (GNEB) calculation for finding the transition state. -Hi-level explanations of GNEB are given with the -"neb/spin"_neb_spin.html command and on the -"Howto replica"_Howto_replica.html doc page. -The fix neb/spin command must be used with the "neb/spin" command and -defines how inter-replica nudging forces are computed. A GNEB -calculation is divided in two stages. In the first stage n replicas -are relaxed toward a MEP until convergence. In the second stage, the -climbing image scheme is enabled, so that the replica having the highest -energy relaxes toward the saddle point (i.e. the point of highest energy +Hi-level explanations of GNEB are given with the +"neb/spin"_neb_spin.html command and on the +"Howto replica"_Howto_replica.html doc page. +The fix neb/spin command must be used with the "neb/spin" command and +defines how inter-replica nudging forces are computed. A GNEB +calculation is divided in two stages. In the first stage n replicas +are relaxed toward a MEP until convergence. In the second stage, the +climbing image scheme is enabled, so that the replica having the highest +energy relaxes toward the saddle point (i.e. the point of highest energy along the MEP), and a second relaxation is performed. The nudging forces are calculated as explained in diff --git a/doc/src/fix_nve_spin.txt b/doc/src/fix_nve_spin.txt index 7b382bb6adc66a96fd9953e71807f80a20f3cce6..8e6284639b3203905f1a892636dc3cd50c6294c2 100644 --- a/doc/src/fix_nve_spin.txt +++ b/doc/src/fix_nve_spin.txt @@ -15,22 +15,26 @@ fix ID group-ID nve/spin keyword values :pre ID, group-ID are documented in "fix"_fix.html command :ulb,l nve/spin = style name of this fix command :l keyword = {lattice} :l - {lattice} value = {no} or {yes} :pre + {lattice} value = {moving} or {frozen} + moving = integrate both spin and atomic degress of freedom + frozen = integrate spins on a fixed lattice :pre :ule [Examples:] -fix 3 all nve/spin lattice yes -fix 1 all nve/spin lattice no :pre +fix 3 all nve/spin lattice moving +fix 1 all nve/spin lattice frozen :pre [Description:] Perform a symplectic integration for the spin or spin-lattice system. The {lattice} keyword defines if the spins are integrated on a lattice -of fixed atoms (lattice = no), or if atoms are moving (lattice = yes). - -By default (lattice = yes), a spin-lattice integration is performed. +of fixed atoms (lattice = frozen), or if atoms are moving +(lattice = moving). +The first case corresponds to a spin dynamics calculation, and +the second to a spin-lattice calculation. +By default a spin-lattice integration is performed (lattice = moving). The {nve/spin} fix applies a Suzuki-Trotter decomposition to the equations of motion of the spin lattice system, following the scheme: @@ -63,7 +67,9 @@ instead of "array" is also valid. "atom_style spin"_atom_style.html, "fix nve"_fix_nve.html -[Default:] none +[Default:] + +The option default is lattice = moving. :line diff --git a/doc/src/fix_plumed.txt b/doc/src/fix_plumed.txt index 97b3150a0bc5ab640cf22e20612286b416d480b8..86807f531d934bd99cac06e8d579635ad3ceac57 100644 --- a/doc/src/fix_plumed.txt +++ b/doc/src/fix_plumed.txt @@ -114,5 +114,5 @@ The default options are plumedfile = NULL and outfile = NULL :link(PLUMED) [(PLUMED)] G.A. Tribello, M. Bonomi, D. Branduardi, C. Camilloni and G. Bussi, Comp. Phys. Comm 185, 604 (2014) -:link(plumeddocs,http://www.plumed.org/documentation) +:link(plumeddocs,http://www.plumed.org/doc.html) :link(plumedhome,http://www.plumed.org/) diff --git a/doc/src/fix_precession_spin.txt b/doc/src/fix_precession_spin.txt index 708b2bd7aad2e120827548195ff1634fd0baa11d..040a3086d39ab2df15ed6f3877b2e2d04df4dbc4 100644 --- a/doc/src/fix_precession_spin.txt +++ b/doc/src/fix_precession_spin.txt @@ -21,7 +21,7 @@ style = {zeeman} or {anisotropy} or {cubic} :l {anisotropy} args = K x y z K = intensity of the magnetic anisotropy (in eV) x y z = vector direction of the anisotropy :pre - {cubic} args = K1 K2c n1x n1y n1x n2x n2y n2z n3x n3y n3z + {cubic} args = K1 K2c n1x n1y n1x n2x n2y n2z n3x n3y n3z K1 and K2c = intensity of the magnetic anisotropy (in eV) n1x to n3z = three direction vectors of the cubic anisotropy :pre :ule @@ -55,24 +55,24 @@ with n defining the direction of the anisotropy, and K (in eV) its intensity. If K>0, an easy axis is defined, and if K<0, an easy plane is defined. Style {cubic} is used to simulate a cubic anisotropy, with three -possible easy axis for the magnetic spins in the defined group: +possible easy axis for the magnetic spins in the defined group: :c,image(Eqs/fix_spin_cubic.jpg) -with K1 and K2c (in eV) the intensity coefficients and +with K1 and K2c (in eV) the intensity coefficients and n1, n2 and n3 defining the three anisotropic directions -defined by the command (from n1x to n3z). -For n1 = (100), n2 = (010), and n3 = (001), K1 < 0 defines an +defined by the command (from n1x to n3z). +For n1 = (100), n2 = (010), and n3 = (001), K1 < 0 defines an iron type anisotropy (easy axis along the (001)-type cube edges), and K1 > 0 defines a nickel type anisotropy (easy axis -along the (111)-type cube diagonals). +along the (111)-type cube diagonals). K2^c > 0 also defines easy axis along the (111)-type cube diagonals. See chapter 2 of "(Skomski)"_#Skomski1 for more details on cubic anisotropies. In all cases, the choice of (x y z) only imposes the vector -directions for the forces. Only the direction of the vector is +directions for the forces. Only the direction of the vector is important; it's length is ignored (the entered vectors are normalized). diff --git a/doc/src/fix_rhok.txt b/doc/src/fix_rhok.txt index f013ebfae1ca4e28fe6b0335237f31fa78d568b4..7f0a72d1b309c19662869054c5990f661b672def 100644 --- a/doc/src/fix_rhok.txt +++ b/doc/src/fix_rhok.txt @@ -39,8 +39,8 @@ An example of using the interface pinning method is located in the [Restrictions:] -This fix is part of the MISC package. It is only enabled if LAMMPS -was built with that package. See the "Build +This fix is part of the USER-MISC package. It is only enabled if +LAMMPS was built with that package. See the "Build package"_Build_package.html doc page for more info. [Related commands:] diff --git a/doc/src/fix_rigid_meso.txt b/doc/src/fix_rigid_meso.txt index 0819fdb2fbf6a39dbfb2fe80937bef44fbb9a824..a9c68b2c049bde31ddfb85f2d45a7728c707ca19 100644 --- a/doc/src/fix_rigid_meso.txt +++ b/doc/src/fix_rigid_meso.txt @@ -44,7 +44,7 @@ fix 1 rods rigid/meso molecule fix 1 spheres rigid/meso single force 1 off off on fix 1 particles rigid/meso molecule force 1*5 off off off force 6*10 off off on fix 2 spheres rigid/meso group 3 sphere1 sphere2 sphere3 torque * off off off :pre - + [Description:] Treat one or more sets of mesoscopic SPH/SDPD particles as independent diff --git a/doc/src/fix_setforce.txt b/doc/src/fix_setforce.txt index 63713d87c289bd140bccbdfdc0942b0d61bc5179..5ee289ec5cacb7e0b024b8d5c7fd002d133de4f1 100644 --- a/doc/src/fix_setforce.txt +++ b/doc/src/fix_setforce.txt @@ -67,15 +67,15 @@ to it. :line -Style {spin} suffix sets the components of the magnetic precession -vectors instead of the mechanical forces. This also erases all -previously computed magnetic precession vectors on the atom, though +Style {spin} suffix sets the components of the magnetic precession +vectors instead of the mechanical forces. This also erases all +previously computed magnetic precession vectors on the atom, though additional magnetic fixes could add new forces. -This command can be used to freeze the magnetic moment of certain -atoms in the simulation by zeroing their precession vector. +This command can be used to freeze the magnetic moment of certain +atoms in the simulation by zeroing their precession vector. -All options defined above remain valid, they just apply to the magnetic +All options defined above remain valid, they just apply to the magnetic precession vectors instead of the forces. :line @@ -132,7 +132,7 @@ forces to any value besides zero when performing a minimization. Use the "fix addforce"_fix_addforce.html command if you want to apply a non-zero force to atoms during a minimization. -[Restrictions:] +[Restrictions:] The fix {setforce/spin} only makes sense when LAMMPS was built with the SPIN package. diff --git a/doc/src/fix_wall.txt b/doc/src/fix_wall.txt index 162e32c68c8e84d0613f47312185fe58a13ec60c..7868bacf0424de7ec9ba4e2f9203e4606ed8dbf3 100644 --- a/doc/src/fix_wall.txt +++ b/doc/src/fix_wall.txt @@ -12,16 +12,18 @@ fix wall/lj126 command :h3 fix wall/lj1043 command :h3 fix wall/colloid command :h3 fix wall/harmonic command :h3 +fix wall/morse command :h3 [Syntax:] fix ID group-ID style face args ... keyword value ... :pre ID, group-ID are documented in "fix"_fix.html command :ulb,l -style = {wall/lj93} or {wall/lj126} or {wall/lj1043} or {wall/colloid} or {wall/harmonic} :l +style = {wall/lj93} or {wall/lj126} or {wall/lj1043} or {wall/colloid} or {wall/harmonic} or {wall/morse} :l one or more face/arg pairs may be appended :l face = {xlo} or {xhi} or {ylo} or {yhi} or {zlo} or {zhi} :l - args = coord epsilon sigma cutoff + args for styles {lj93} or {lj126} or {lj1043} or {colloid} or {harmonic} :l + args = coord epsilon sigma cutoff coord = position of wall = EDGE or constant or variable EDGE = current lo or hi edge of simulation box constant = number like 0.0 or -30.0 (distance units) @@ -31,6 +33,19 @@ face = {xlo} or {xhi} or {ylo} or {yhi} or {zlo} or {zhi} :l sigma = size factor for wall-particle interaction (distance units) sigma can be a variable (see below) cutoff = distance from wall at which wall-particle interaction is cut off (distance units) :pre + args for style {morse} :l + args = coord D_0 alpha r_0 cutoff + coord = position of wall = EDGE or constant or variable + EDGE = current lo or hi edge of simulation box + constant = number like 0.0 or -30.0 (distance units) + variable = "equal-style variable"_variable.html like v_x or v_wiggle + D_0 = depth of the potential (energy units) + D_0 can be a variable (see below) + alpha = width factor for wall-particle interaction (1/distance units) + alpha can be a variable (see below) + r_0 = distance of the potential minimum from the face of region (distance units) + r_0 can be a variable (see below) + cutoff = distance from wall at which wall-particle interaction is cut off (distance units) :pre zero or more keyword/value pairs may be appended :l keyword = {units} or {fld} :l {units} value = {lattice} or {box} @@ -48,6 +63,7 @@ keyword = {units} or {fld} :l fix wallhi all wall/lj93 xlo -1.0 1.0 1.0 2.5 units box fix wallhi all wall/lj93 xhi EDGE 1.0 1.0 2.5 +fix wallhi all wall/morse xhi EDGE 1.0 1.0 1.0 2.5 units box fix wallhi all wall/lj126 v_wiggle 23.2 1.0 1.0 2.5 fix zwalls all wall/colloid zlo 0.0 1.0 1.0 0.858 zhi 40.0 1.0 1.0 0.858 :pre @@ -80,6 +96,10 @@ potential: :c,image(Eqs/fix_wall_harmonic.jpg) +For style {wall/morse}, the energy E is given by a Morse potential: + +:c,image(Eqs/pair_morse.jpg) + In all cases, {r} is the distance from the particle to the wall at position {coord}, and Rc is the {cutoff} distance at which the particle and wall no longer interact. The energy of the wall @@ -147,7 +167,13 @@ constant K, and has units (energy/distance^2). The input parameter spring is at the {cutoff}. This is a repulsive-only spring since the interaction is truncated at the {cutoff} -For any wall, the {epsilon} and/or {sigma} parameter can be specified +For the {wall/morse} style, the three parameters are in this order: +{D_0} the depth of the potential, {alpha} the width parameter, and +{r_0} the location of the minimum. {D_0} has energy units, {alpha} +inverse distance units, and {r_0} distance units. + +For any wall, the {epsilon} and/or {sigma} and/or {alpha} parameter can +be specified as an "equal-style variable"_variable.html, in which case it should be specified as v_name, where name is the variable name. As with a variable wall position, the variable is evaluated each timestep and diff --git a/doc/src/fix_wall_region.txt b/doc/src/fix_wall_region.txt index 559a2f0d89c0cd8c00cc49be87daf53f793cf6f9..702ca8e694adf3ed71c66da9a80daa0329f5ec1b 100644 --- a/doc/src/fix_wall_region.txt +++ b/doc/src/fix_wall_region.txt @@ -10,19 +10,27 @@ fix wall/region command :h3 [Syntax:] -fix ID group-ID wall/region region-ID style epsilon sigma cutoff :pre - -ID, group-ID are documented in "fix"_fix.html command -wall/region = style name of this fix command -region-ID = region whose boundary will act as wall -style = {lj93} or {lj126} or {lj1043} or {colloid} or {harmonic} -epsilon = strength factor for wall-particle interaction (energy or energy/distance^2 units) -sigma = size factor for wall-particle interaction (distance units) -cutoff = distance from wall at which wall-particle interaction is cut off (distance units) :ul +fix ID group-ID wall/region region-ID style args ... cutoff :pre + +ID, group-ID are documented in "fix"_fix.html command :ulb,l +wall/region = style name of this fix command :l +region-ID = region whose boundary will act as wall :l +style = {lj93} or {lj126} or {lj1043} or {colloid} or {harmonic} or {morse} :l +args for styles {lj93} or {lj126} or {lj1043} or {colloid} or {harmonic} = :l + epsilon = strength factor for wall-particle interaction (energy or energy/distance^2 units) + sigma = size factor for wall-particle interaction (distance units) :pre +args for style {morse} = :l + D_0 = depth of the potential (energy units) + alpha = width parameter (1/distance units) + r_0 = distance of the potential minimum from wall position (distance units) :pre +cutoff = distance from wall at which wall-particle interaction is cut off (distance units) :l +:ule [Examples:] -fix wall all wall/region mySphere lj93 1.0 1.0 2.5 :pre +fix wall all wall/region mySphere lj93 1.0 1.0 2.5 +fix wall all wall/region mySphere harmonic 1.0 0.0 2.5 +fix wall all wall/region box_top morse 1.0 1.0 1.5 3.0 :pre [Description:] @@ -122,15 +130,22 @@ the "pair_style colloid"_pair_colloid.html potential: :c,image(Eqs/fix_wall_colloid.jpg) For style {wall/harmonic}, the energy E is given by a harmonic spring -potential: +potential (the distance parameter is ignored): :c,image(Eqs/fix_wall_harmonic.jpg) +For style {wall/morse}, the energy E is given by the Morse potential: + +:c,image(Eqs/pair_morse.jpg) + +Unlike other styles, this requires three parameters ({D_0}, {alpha}, {r_0} +in this order) instead of two like for the other wall styles. + In all cases, {r} is the distance from the particle to the region surface, and Rc is the {cutoff} distance at which the particle and -surface no longer interact. The energy of the wall potential is -shifted so that the wall-particle interaction energy is 0.0 at the -cutoff distance. +surface no longer interact. The cutoff is always the last argument. +The energy of the wall potential is shifted so that the wall-particle +interaction energy is 0.0 at the cutoff distance. For a full description of these wall styles, see fix_style "wall"_fix_wall.html @@ -179,7 +194,9 @@ option for this fix. "fix wall/lj93"_fix_wall.html, "fix wall/lj126"_fix_wall.html, +"fix wall/lj1043"_fix_wall.html, "fix wall/colloid"_fix_wall.html, +"fix wall/harmonic"_fix_wall.html, "fix wall/gran"_fix_wall_gran.html [Default:] none diff --git a/doc/src/if.txt b/doc/src/if.txt index 20caf1a1efc7685b69e4d49d5fec51899b35dec5..ceec8f55db5cc8a85eabaad47bbcc7d5be49f6cc 100644 --- a/doc/src/if.txt +++ b/doc/src/if.txt @@ -57,8 +57,7 @@ Boolean expression is FALSE, then no commands are executed. The syntax for Boolean expressions is described below. Each command (t1, f1, e1, etc) can be any valid LAMMPS input script -command, except an "include"_include.html command, which is not -allowed. If the command is more than one word, it must enclosed in +command. If the command is more than one word, it must enclosed in quotes, so it will be treated as a single argument, as in the examples above. diff --git a/doc/src/improper_fourier.txt b/doc/src/improper_fourier.txt index 1b569b38946b8746c1e6692959ae5af76640cf0a..f4f59ed6366c88552b45caa793d44aeb24477e5e 100644 --- a/doc/src/improper_fourier.txt +++ b/doc/src/improper_fourier.txt @@ -16,7 +16,7 @@ improper_style fourier :pre [Examples:] improper_style fourier -improper_coeff 1 100.0 180.0 :pre +improper_coeff 1 100.0 0.0 1.0 0.5 1 :pre [Description:] @@ -24,12 +24,12 @@ The {fourier} improper style uses the following potential: :c,image(Eqs/improper_fourier.jpg) -where K is the force constant and omega is the angle between the IL -axis and the IJK plane: +where K is the force constant, C0, C1, C2 are dimensionless coefficients, +and omega is the angle between the IL axis and the IJK plane: :c,image(JPG/umbrella.jpg) -If all parameter (see bellow) is not zero, the all the three possible angles will taken in account. +If all parameter (see below) is not zero, the all the three possible angles will taken in account. The following coefficients must be defined for each improper type via the "improper_coeff"_improper_coeff.html command as in the example @@ -38,10 +38,10 @@ above, or in the data file or restart files read by the commands: K (energy) -C0 (real) -C1 (real) -C2 (real) -all (integer >= 0) :ul +C0 (unitless) +C1 (unitless) +C2 (unitless) +all (0 or 1, optional) :ul :line diff --git a/doc/src/kim_commands.txt b/doc/src/kim_commands.txt new file mode 100644 index 0000000000000000000000000000000000000000..47beb776a18705925a1e7efebe34d99de2d838cf --- /dev/null +++ b/doc/src/kim_commands.txt @@ -0,0 +1,522 @@ +"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c + +:link(lws,http://lammps.sandia.gov) +:link(ld,Manual.html) +:link(lc,Commands_all.html) + +:line + +kim_init command :h3 +kim_interactions command :h3 +kim_query command :h3 + +[Syntax:] + +kim_init model user_units unitarg +kim_interactions typeargs +kim_query variable formatarg query_function queryargs :pre + +model = name of the KIM interatomic model (the KIM ID for models archived in OpenKIM) +user_units = the LAMMPS "units"_units.html style assumed in the LAMMPS input script +unitarg = {unit_conversion_mode} (optional) +typeargs = atom type to species mapping (one entry per atom type) or {fixed_types} for models with a preset fixed mapping +variable = name of a (string style) variable where the result of the query is stored +formatarg = {split} (optional) +query_function = name of the OpenKIM web API query function to be used +queryargs = a series of {keyword=value} pairs that represent the web query; supported keywords depend on the query function :ul + + +[Examples:] + +kim_init SW_StillingerWeber_1985_Si__MO_405512056662_005 metal +kim_interactions Si +kim_init Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 real +kim_init Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 metal unit_conversion_mode +kim_interactions C H O +Sim_LAMMPS_IFF_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolvents Polymers__SM_039297821658_000 real +kim_interactions fixed_types +kim_query a0 get_lattice_constant_cubic crystal=\["fcc"\] species=\["Al"\] units=\["angstrom"\] :pre + +[Description:] + +The set of {kim_commands} provide a high-level wrapper around the +"Open Knowledgebase of Interatomic Models (OpenKIM)"_https://openkim.org +repository of interatomic models (IMs) (potentials and force fields), +so that they can be used by LAMMPS scripts. These commands do not implement +any computations directly, but rather generate LAMMPS input commands based +on the information retrieved from the OpenKIM repository to initialize and +activate OpenKIM IMs and query their predictions for use in the LAMMPS script. +All LAMMPS input commands generated and executed by {kim_commands} are +echoed to the LAMMPS log file. + +Benefits of Using OpenKIM IMs :h4 + +Employing OpenKIM IMs provides LAMMPS users with multiple benefits: + +Reliability :h5 + +All content archived in OpenKIM is reviewed by the "KIM Editor"_https://openkim.org/governance/ for quality. +IMs in OpenKIM are archived with full provenance control. Each is associated with a maintainer responsible for the integrity of the content. All changes are tracked and recorded. +IMs in OpenKIM are exhaustively tested using "KIM Tests"_https://openkim.org/doc/evaluation/kim-tests/ that compute a host of material properties, and "KIM Verification Checks"_https://openkim.org/doc/evaluation/kim-verification-checks/ that provide the user with information on various aspects of the IM behavior and coding correctness. This information is displayed on the IM's page accessible through the "OpenKIM browse interface"_https://openkim.org/browse. :ul + +Reproducibility :h5 + +Each IM in OpenKIM is issued a unique identifier ("KIM ID"_https://openkim.org/doc/schema/kim-ids/), which includes a version number (last three digits). Any changes that can result in different numerical values lead to a version increment in the KIM ID. This makes it possible to reproduce simulations since the specific version of a specific IM used can be retrieved using its KIM ID. +OpenKIM is a member organization of "DataCite"_https://datacite.org/ and issues digital object identifiers (DOIs) to all IMs archived in OpenKIM. This makes it possible to cite the IM code used in a simulation in a publications to give credit to the developers and further facilitate reproducibility. :ul + +Convenience :h5 + +IMs in OpenKIM are distributed in binary form along with LAMMPS and can be used in a LAMMPS input script simply by providing their KIM ID in the {kim_init} command documented on this page. +The {kim_query} web query tool provides the ability to use the predictions of IMs for supported material properties (computed via "KIM Tests"_https://openkim.org/doc/evaluation/kim-tests/) as part of a LAMMPS input script setup and analysis. +Support is provided for unit conversion between the "unit style"_units.html used in the LAMMPS input script and the units required by the OpenKIM IM. This makes it possible to use a single input script with IMs using different units without change and minimizes the likelihood of errors due to incompatible units. :ul + +:link(IM_types) +Types of IMs in OpenKIM :h4 + +There are two types of IMs archived in OpenKIM: + +The first type is called a {KIM Portable Model} (PM). A KIM PM is an independent computer implementation of an IM written in one of the languages supported by KIM (C, C++, Fortran) that conforms to the KIM Application Programming Interface ("KIM API"_https://openkim.org/kim-api/) Portable Model Interface (PMI) standard. A KIM PM will work seamlessly with any simulation code that supports the KIM API/PMI standard (including LAMMPS; see "complete list of supported codes"_https://openkim.org/projects-using-kim/). +The second type is called a {KIM Simulator Model} (SM). A KIM SM is an IM that is implemented natively within a simulation code ({simulator}) that supports the KIM API Simulator Model Interface (SMI); in this case LAMMPS. A separate SM package is archived in OpenKIM for each parameterization of the IM, which includes all of the necessary parameter files, LAMMPS commands, and metadata (supported species, units, etc.) needed to run the IM in LAMMPS. :ol + +With these two IM types, OpenKIM can archive and test almost all IMs that +can be used by LAMMPS. (It is easy to contribute new IMs to OpenKIM, see +the "upload instructions"_https://openkim.org/doc/repository/adding-content/.) + +OpenKIM IMs are uniquely identified by a +"KIM ID"_https://openkim.org/doc/schema/kim-ids/. +The extended KIM ID consists of +a human-readable prefix identifying the type of IM, authors, publication year, +and supported species, separated by two underscores from the KIM ID itself, +which begins with an IM code +({MO} for a KIM Portable Model, and {SM} for a KIM Simulator Model) +followed by a unique 12-digit code and a 3-digit version identifier. +By convention SM prefixes begin with {Sim_} to readily identify them. + +SW_StillingerWeber_1985_Si__MO_405512056662_005 +Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 :pre + +Each OpenKIM IM has a dedicated "Model Page" on "OpenKIM"_https://openkim.org +providing all the information on the IM including a title, description, +authorship and citation information, test and verification check results, +visualizations of results, a wiki with documentation and user comments, and +access to raw files, and other information. +The URL for the Model Page is constructed from the +"extended KIM ID"_https://openkim.org/doc/schema/kim-ids/ of the IM: + +https://openkim.org/id/extended_KIM_ID +:pre + +For example for the Stillinger-Weber potential +listed above the Model Page is located at: + +"https://openkim.org/id/SW_StillingerWeber_1985_Si__MO_405512056662_005"_https://openkim.org/id/SW_StillingerWeber_1985_Si__MO_405512056662_005 +:pre + +See the "current list of KIM PMs and SMs archived in OpenKIM"_https://openkim.org/browse/models/by-species. +This list is sorted by species and can be filtered to display only +IMs for certain species combinations. + +See "Obtaining KIM Models"_http://openkim.org/doc/usage/obtaining-models to +learn how to install a pre-build binary of the OpenKIM Repository of Models. + +NOTE: It is also possible to locally install IMs not archived in OpenKIM, +in which case their names do not have to conform to the KIM ID format. + +Using OpenKIM IMs with LAMMPS :h4 + +Two commands are employed when using OpenKIM IMs, one to select the +IM and perform necessary initialization ({kim_init}), and the second +to set up the IM for use by executing any necessary LAMMPS commands +({kim_interactions}). Both are required. + +See the {examples/kim} directory for example input scripts that use KIM PMs +and KIM SMs. + +OpenKIM IM Initialization ({kim_init}) :h5 + +The {kim_init} mode command must be issued [before] +the simulation box is created (normally at the top of the file). +This command sets the OpenKIM IM that will be used and may issue +additional commands changing LAMMPS default settings that are required +for using the selected IM (such as "units"_units.html or +"atom_style"_atom_style.html). If needed, those settings can be overridden, +however, typically a script containing a {kim_init} command +would not include {units} and {atom_style} commands. + +The required arguments of {kim_init} are the {model} name of the +IM to be used in the simulation (for an IM archived in OpenKIM this is +its "extended KIM ID"_https://openkim.org/doc/schema/kim-ids/, and +the {user_units}, which are the LAMMPS "units style"_units.html used +in the input script. (Any dimensioned numerical values in the input +script and values read in from files are expected to be in the +{user_units} system.) + +The selected IM can be either a "KIM PM or a KIM SM"_#IM_types. +For a KIM SM, the {kim_init} command verifies that the SM is designed +to work with LAMMPS (and not another simulation code). +In addition, the LAMMPS version used for defining +the SM and the LAMMPS version being currently run are +printed to help diagnose any incompatible changes to input script or +command syntax between the two LAMMPS versions. + +Based on the selected model {kim_init} may modify the +"atom_style"_atom_style.html. +Some SMs have requirements for this setting. If this is the case, then +{atom_style} will be set to the required style. Otherwise, the value is left +unchanged (which in the absence of an {atom_style} command in the input script +is the "default atom_style value"_atom_style.html). + +Regarding units, the {kim_init} command behaves in different ways depending +on whether or not {unit conversion mode} is activated as indicated by the +optional {unitarg} argument. +If unit conversion mode is [not] active, then {user_units} must +either match the required units of the IM or the IM must be able +to adjust its units to match. (The latter is only possible with some KIM PMs; +SMs can never adjust their units.) If a match is possible, the LAMMPS +"units"_units.html command is called to set the units to +{user_units}. If the match fails, the simulation is terminated with +an error. + +Here is an example of a LAMMPS script to compute the cohesive energy +of a face-centered cubic (fcc) lattice for the Ercolessi and Adams (1994) +potential for Al: + +kim_init EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005 metal +boundary p p p +lattice fcc 4.032 +region simbox block 0 1 0 1 0 1 units lattice +create_box 1 simbox +create_atoms 1 box +mass 1 26.981539 +kim_interactions Al +run 0 +variable Ec equal (pe/count(all))/$\{_u_energy\} +print "Cohesive Energy = $\{EcJ\} eV" +:pre + +The above script will end with an error in the {kim_init} line if the +IM is changed to another potential for Al that does not work with {metal} +units. To address this {kim_init} offers the {unit_conversion_mode}. +If unit conversion mode {is} active, then {kim_init} calls the LAMMPS +"units"_units.html command to set the units to the IM's required or +preferred units. Conversion factors between the IM's units and the {user_units} +are defined for all "physical quantities"_units.html (mass, distance, etc.). +(Note that converting to or from the "lj" unit style is not supported.) +These factors are stored as "internal style variables"_variable.html with +the following standard names: + +_u_mass +_u_distance +_u_time +_u_energy +_u_velocity +_u_force +_u_torque +_u_temperature +_u_pressure +_u_viscosity +_u_charge +_u_dipole +_u_efield +_u_density :pre + +If desired, the input script can be designed to work with these conversion +factors so that the script will work without change with any OpenKIM IM. +(This approach is used in the +"OpenKIM Testing Framework"_https://openkim.org/doc/evaluation/kim-tests/.) +For example, the script given above for the cohesive energy of fcc Al +can be rewritten to work with any IM regardless of units. The following +script constructs an fcc lattice with a lattice parameter defined in +meters, computes the total energy, and prints the cohesive energy in +Joules regardless of the units of the IM. + +kim_init EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005 si unit_conversion_mode +boundary p p p +lattice fcc 4.032e-10*$\{_u_distance\} +region simbox block 0 1 0 1 0 1 units lattice +create_box 1 simbox +create_atoms 1 box +mass 1 4.480134e-26*$\{_u_mass\} +kim_interactions Al +run 0 +variable Ec_in_J equal (pe/count(all))/$\{_u_energy\} +print "Cohesive Energy = $\{Ec_in_J\} J" :pre + +Note the multiplication by $\{_u_distance\} and $\{_u_mass\} to convert +from SI units (specified in the {kim_init} command) to whatever units the +IM uses (metal in this case), and the division by $\{_u_energy\} +to convert from the IM's energy units to SI units (Joule). This script +will work correctly for any IM for Al (KIM PM or SM) selected by the +{kim_init} command. + +Care must be taken to apply unit conversion to dimensional variables read in +from a file. For example if a configuration of atoms is read in from a +dump file using the "read_dump"_read_dump.html command, the following can +be done to convert the box and all atomic positions to the correct units: + +variable xyfinal equal xy*$\{_u_distance\} +variable xzfinal equal xz*$\{_u_distance\} +variable yzfinal equal yz*$\{_u_distance\} +change_box all x scale $\{_u_distance\} & + y scale $\{_u_distance\} & + z scale $\{_u_distance\} & + xy final $\{xyfinal\} & + xz final $\{xzfinal\} & + yz final $\{yzfinal\} & + remap :pre + +NOTE: Unit conversion will only work if the conversion factors are placed in +all appropriate places in the input script. It is up to the user to do this +correctly. + +OpenKIM IM Execution ({kim_interactions}) :h5 + +The second and final step in using an OpenKIM IM is to execute the +{kim_interactions} command. This command must be preceded by a {kim_init} +command and a command that defines the number of atom types {N} (such as +"create_box"_create_box.html). +The {kim_interactions} command has one argument {typeargs}. This argument +contains either a list of {N} chemical species, which defines a mapping between +atom types in LAMMPS to the available species in the OpenKIM IM, or the +keyword {fixed_types} for models that have a preset fixed mapping (i.e. +the mapping between LAMMPS atom types and chemical species is defined by +the model and cannot be changed). In the latter case, the user must consult +the model documentation to see how many atom types there are and how they +map to the chemical species. + +For example, consider an OpenKIM IM that supports Si and C species. +If the LAMMPS simulation has four atom types, where the first three are Si, +and the fourth is C, the following {kim_interactions} command would be used: + +kim_interactions Si Si Si C +:pre + +Alternatively, for a model with a fixed mapping the command would be: + +kim_interactions fixed_types +:pre + +The {kim_interactions} command performs all the necessary steps to set up +the OpenKIM IM selected in the {kim_init} command. The specific actions depend +on whether the IM is a KIM PM or a KIM SM. For a KIM PM, +a "pair_style kim"_pair_kim.html command is executed followed by +the appropriate {pair_coeff} command. For example, for the +Ercolessi and Adams (1994) KIM PM for Al set by the following commands: + +kim_init EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005 metal +... +... box specification lines skipped +... +kim_interactions Al :pre + +the {kim_interactions} command executes the following LAMMPS input commands: + +pair_style kim EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005 +pair_coeff * * Al :pre + +For a KIM SM, the generated input commands may be more complex +and require that LAMMPS is built with the required packages included +for the type of potential being used. The set of commands to be executed +is defined in the SM specification file, which is part of the SM package. +For example, for the Strachan et al. (2003) ReaxFF SM +set by the following commands: + +kim_init Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 real +... +... box specification lines skipped +... +kim_interactions C H N O :pre + +the {kim_interactions} command executes the following LAMMPS input commands: + +pair_style reax/c lmp_control safezone 2.0 mincap 100 +pair_coeff * * ffield.reax.rdx C H N O +fix reaxqeq all qeq/reax 1 0.0 10.0 1.0e-6 param.qeq :pre + +Note that the files {lmp_control}, {ffield.reax.rdx} and {param.qeq} +are specific to the Strachan et al. (2003) ReaxFF parameterization +and are archived as part of the SM package in OpenKIM. +Note also that parameters like cutoff radii and charge tolerances, +which have an effect on IM predictions, are also included in the +SM definition ensuring reproducibility. + +NOTE: When using {kim_init} and {kim_interactions} to select +and set up an OpenKIM IM, other LAMMPS commands +for the same functions (such as pair_style, pair_coeff, bond_style, +bond_coeff, fixes related to charge equilibration, etc.) should normally +not appear in the input script. + +Using OpenKIM Web Queries in LAMMPS ({kim_query}) :h5 + +The {kim_query} command performs a web query to retrieve the predictions +of the IM set by {kim_init} for material properties archived in +"OpenKIM"_https://openkim.org. The {kim_query} command must be preceded +by a {kim_init} command. The result of the query is stored in a +"string style variable"_variable.html, the name of which is given as the first +argument of the {kim_query command}. (For the case of multiple +return values, the optional {split} keyword can be used after the +variable name to separate the results into multiple variables; see +the "example"_#split_example below.) +The second required argument {query_function} is the name of the +query function to be called (e.g. {get_lattice_constant_cubic}). +All following "arguments"_Commands_parse.html are parameters handed over to +the web query in the format {keyword=value}, where {value} is always +an array of one or more comma-separated items in brackets. +The list of supported keywords and the type and format of their values +depend on the query function used. The current list of query functions +is available on the OpenKIM webpage at +"https://openkim.org/doc/usage/kim-query"_https://openkim.org/doc/usage/kim-query. + +NOTE: All query functions require the {model} keyword, which identifies +the IM whose predictions are being queried. This keyword is automatically +generated by {kim_query} based on the IM set in {kim_init} and must not +be specified as an argument to {kim_query}. + +NOTE: Each {query_function} is associated with a default method (implemented +as a "KIM Test"_https://openkim.org/doc/evaluation/kim-tests/) +used to compute this property. In cases where there are multiple +methods in OpenKIM for computing a property, a {method} keyword can +be provided to select the method of choice. See the +"query documentation"_https://openkim.org/doc/repository/kim-query +to see which methods are available for a given {query function}. + +{kim_query} Usage Examples and Further Clarifications: :h6 + +The data obtained by {kim_query} commands can be used as part of the setup +or analysis phases of LAMMPS simulations. Some examples are given below. + +[Define an equilibrium fcc crystal] + +kim_init EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005 metal +boundary p p p +kim_query a0 get_lattice_constant_cubic crystal=\["fcc"\] species=\["Al"\] units=\["angstrom"\] +lattice fcc $\{a0\} +... :pre + +The {kim_query} command retrieves from "OpenKIM"_https://openkim.org +the equilibrium lattice constant predicted by the Ercolessi and Adams (1994) +potential for the fcc structure and places it in +variable {a0}. This variable is then used on the next line to set up the +crystal. By using {kim_query}, the user is saved the trouble and possible +error of tracking this value down, or of having to perform an energy +minimization to find the equilibrium lattice constant. + +Note that in {unit_conversion_mode} the results obtained from a +{kim_query} would need to be converted to the appropriate units system. +For example, in the above script, the lattice command would need to be +changed to: "lattice fcc $\{a0\}*$\{_u_distance\}". + +:link(split_example) +[Define an equilibrium hcp crystal] + +kim_init EAM_Dynamo_Mendelev_2007_Zr__MO_848899341753_000 metal +boundary p p p +kim_query latconst split get_lattice_constant_hexagonal crystal=\["hcp"\] species=\["Zr"\] units=\["angstrom"\] +variable a0 equal latconst_1 +variable c0 equal latconst_2 +variable c_to_a equal $\{c0\}/$\{a0\} +lattice custom $\{a0\} a1 0.5 -0.866025 0 a2 0.5 0.866025 0 a3 0 0 $\{c_to_a\} & + basis 0.333333 0.666666 0.25 basis 0.666666 0.333333 0.75 +... :pre + +In this case the {kim_query} returns two arguments (since the hexagonal +close packed (hcp) structure has two independent lattice constants). +The default behavior of {kim_query} returns the result as a string +with the values separated by commas. The optional keyword {split} +separates the result values into individual variables of the form +{prefix_I}, where {prefix} is set to the the {kim_query} {variable} argument +and {I} ranges from 1 to the number of returned values. The number and order of +the returned values is determined by the type of query performed. + +[Define a crystal at finite temperature accounting for thermal expansion] + +kim_init EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005 metal +boundary p p p +kim_query a0 get_lattice_constant_cubic crystal=\["fcc"\] species=\["Al"\] units=\["angstrom"\] +kim_query alpha get_linear_thermal_expansion_coefficient_cubic crystal=\["fcc"\] species=\["Al"\] units=\["1/K"\] temperature=\[293.15\] temperature_units=\["K"\] +variable DeltaT equal 300 +lattice fcc $\{a0\}*$\{alpha\}*$\{DeltaT\} +... :pre + +As in the previous example, the equilibrium lattice constant is obtained +for the Ercolessi and Adams (1994) potential. However, in this case the +crystal is scaled to the appropriate lattice constant at room temperature +(293.15 K) by using the linear thermal expansion constant predicted by the +potential. + +NOTE: When passing numerical values as arguments (as in the case +of the temperature in the above example) it is also possible to pass a +tolerance indicating how close to the value is considered a match. +If no tolerance is passed a default value is used. If multiple results +are returned (indicating that the tolerance is too large), {kim_query} +will return an error. See the +"query documentation"_https://openkim.org/doc/repository/kim-query +to see which numerical arguments and tolerances are available for a +given {query function}. + +[Compute defect formation energy] + +kim_init EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005 metal +... +... Build fcc crystal containing some defect and compute the total energy +... which is stored in the variable {Etot} +... +kim_query Ec get_cohesive_energy_cubic crystal=\["fcc"\] species=\["Al"\] units=\["eV"\] +variable Eform equal $\{Etot\} - count(all)*$\{Ec\} +... :pre + +The defect formation energy {Eform} is computed by subtracting from {Etot} the +ideal fcc cohesive energy of the atoms in the system obtained from +"OpenKIM"_https://openkim.org for the Ercolessi and Adams (1994) potential. + +NOTE: {kim_query} commands return results archived in +"OpenKIM"_https://openkim.org. These results are obtained +using programs for computing material properties +(KIM Tests and KIM Test Drivers) that were contributed to OpenKIM. +In order to give credit to Test developers, the number of times results +from these programs are queried is tracked. No other information about +the nature of the query or its source is recorded. + + +Citation of OpenKIM IMs :h4 + +When publishing results obtained using OpenKIM IMs researchers are requested +to cite the OpenKIM project "(Tadmor)"_#kim-mainpaper, KIM API +"(Elliott)"_#kim-api, and the specific IM codes used in the simulations, +in addition to the relevant scientific references for the IM. +The citation format for an IM is displayed on its page on +"OpenKIM"_https://openkim.org along with the corresponding BibTex file, +and is automatically added to the LAMMPS {log.cite} file. + +Citing the IM software (KIM infrastructure and specific PM or SM codes) +used in the simulation gives credit to the researchers who developed them +and enables open source efforts like OpenKIM to function. + + +[Restrictions:] + +The set of {kim_commands} is part of the KIM package. It is only enabled if +LAMMPS is built with that package. A requirement for the KIM package, +is the KIM API library that must be downloaded from the +"OpenKIM website"_https://openkim.org/kim-api/ and installed before +LAMMPS is compiled. When installing LAMMPS from binary, the kim-api package +is a dependency that is automatically downloaded and installed. See the KIM +section of the "Packages details"_Packages_details.html for details. + +Furthermore, when using {kim_commands} to run KIM SMs, any packages required +by the native potential being used or other commands or fixes that it invokes +must be installed. + +[Related commands:] + +"pair_style kim"_pair_kim.html + +:line + +:link(kim-mainpaper) +[(Tadmor)] Tadmor, Elliott, Sethna, Miller and Becker, JOM, 63, 17 (2011). +doi: "https://doi.org/10.1007/s11837-011-0102-6"_https://doi.org/10.1007/s11837-011-0102-6 + +:link(kim-api) +[(Elliott)] Elliott, Tadmor and Bernstein, "https://openkim.org/kim-api"_https://openkim.org/kim-api (2011) +doi: "https://doi.org/10.25950/FF8F563A"_https://doi.org/10.25950/FF8F563A diff --git a/doc/src/kim_query.txt b/doc/src/kim_query.txt deleted file mode 100644 index c581de0ebbee7637b6ce6f160a5f862abc956a03..0000000000000000000000000000000000000000 --- a/doc/src/kim_query.txt +++ /dev/null @@ -1,46 +0,0 @@ -"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c - -:link(lws,http://lammps.sandia.gov) -:link(ld,Manual.html) -:link(lc,Commands_all.html) - -:line - -kim_query command :h3 - -[Syntax:] - -kim_query variable query_function web_query_flags :pre - -variable = name of a (string style) variable where the result of the query is stored -query_function = name of the OpenKIM web API query function to be used -web_query_flags = a series of keyword=value pairs that represent the web query; supported keywords depend on query function :ul - -[Examples:] - -kim_query latconst get_test_result test=TE_156715955670 model=MO_800509458712 & - prop=structure-cubic-crystal-npt species=\["Al"\] keys=\["a"\] units=\["angstrom"\] :pre - -[Description:] - -The kim_query command allows to retrieve properties from the OpenKIM -through a web query. The result is stored in a string style -"variable"_variable.html, the name of which must be given as the first -argument of the kim_query command. The second required argument is the -name of the actual query function (e.g. {get_test_result}). All following -arguments are parameters handed over to the web query in the format -{keyword=value}. The list of supported keywords and the type of how -the value has to be encoded depends on the query function used. This -mirrors the functionality available on the OpenKIM webpage at -"https://query.openkim.org"_https://query.openkim.org/ - -[Restrictions:] - -This command is part of the KIM package. It is only enabled if -LAMMPS was built with that package. Furthermore, its correct -functioning depends on compiling LAMMPS with libcurl support. -See the "Build package"_Build_package.html doc page for more info. - -[Related commands:] - -"pair_style kim"_pair_kim.html, "variable"_variable.html diff --git a/doc/src/kspace_style.txt b/doc/src/kspace_style.txt index 98ec1e64e6284bad5204884d8457e80457f02d78..04b845acaac816d789ee2edc09737bccb7cdcdd8 100644 --- a/doc/src/kspace_style.txt +++ b/doc/src/kspace_style.txt @@ -116,10 +116,10 @@ used without a cutoff, i.e. they become full long-range potentials. The {ewald/disp} style can also be used with point-dipoles, see "(Toukmaji)"_#Toukmaji. -The {ewald/dipole} style adds long-range standard Ewald summations +The {ewald/dipole} style adds long-range standard Ewald summations for dipole-dipole interactions, see "(Toukmaji)"_#Toukmaji. -The {ewald/dipole/spin} style adds long-range standard Ewald +The {ewald/dipole/spin} style adds long-range standard Ewald summations for magnetic dipole-dipole interactions between magnetic spins. @@ -142,11 +142,11 @@ The optional {smallq} argument defines the cutoff for the absolute charge value which determines whether a particle is considered charged or not. Its default value is 1.0e-5. -The {pppm/dipole} style invokes a particle-particle particle-mesh solver +The {pppm/dipole} style invokes a particle-particle particle-mesh solver for dipole-dipole interactions, following the method of "(Cerda)"_#Cerda2008. -The {pppm/dipole/spin} style invokes a particle-particle particle-mesh solver -for magnetic dipole-dipole interactions between magnetic spins. +The {pppm/dipole/spin} style invokes a particle-particle particle-mesh solver +for magnetic dipole-dipole interactions between magnetic spins. The {pppm/tip4p} style is identical to the {pppm} style except that it adds a charge at the massless 4th site in each TIP4P water molecule. diff --git a/doc/src/lammps.book b/doc/src/lammps.book index 8abe9cffa18cee3d7e6e8850cf85b4e982384b35..9868c8f299c660d08e38c513fbc0cc163a5c5f45 100644 --- a/doc/src/lammps.book +++ b/doc/src/lammps.book @@ -42,6 +42,7 @@ Commands_compute.html Commands_pair.html Commands_bond.html Commands_kspace.html +Commands_removed.html Packages.html Packages_standard.html Packages_user.html @@ -167,7 +168,7 @@ if.html include.html info.html jump.html -kim_query.html +kim_commands.html label.html lattice.html log.html @@ -455,6 +456,7 @@ compute_global_atom.html compute_group_group.html compute_gyration.html compute_gyration_chunk.html +compute_gyration_shape.html compute_heat_flux.html compute_hexorder_atom.html compute_improper.html @@ -468,6 +470,7 @@ compute_ke_rigid.html compute_meso_e_atom.html compute_meso_rho_atom.html compute_meso_t_atom.html +compute_momentum.html compute_msd.html compute_msd_chunk.html compute_msd_nongauss.html @@ -566,6 +569,7 @@ pair_charmm.html pair_class2.html pair_colloid.html pair_comb.html +pair_cosine_squared.html pair_coul.html pair_coul_diel.html pair_coul_shield.html @@ -607,6 +611,7 @@ pair_lj_smooth.html pair_lj_smooth_linear.html pair_fep_soft.html pair_lj_switch3_coulgauss.html +pair_local_density.html pair_lubricate.html pair_lubricateU.html pair_mdf.html diff --git a/doc/src/min_modify.txt b/doc/src/min_modify.txt index d342e8bf0184a7f5d8eb2eea251949dd399cc48e..434f7d05e66489bc2343d907e682158c5b4fe12c 100644 --- a/doc/src/min_modify.txt +++ b/doc/src/min_modify.txt @@ -17,7 +17,7 @@ keyword = {dmax} or {line} or {alpha_damp} or {discrete_factor} {dmax} value = max max = maximum distance for line search to move (distance units) {line} value = {backtrack} or {quadratic} or {forcezero} - backtrack,quadratic,forcezero = style of linesearch to use + backtrack,quadratic,forcezero = style of linesearch to use {alpha_damp} value = damping damping = fictitious Gilbert damping for spin minimization (adim) {discrete_factor} value = factor @@ -70,14 +70,14 @@ that difference may be smaller than machine epsilon even if atoms could move in the gradient direction to reduce forces further. Keywords {alpha_damp} and {discrete_factor} only make sense when -a "min_spin"_min_spin.html command is declared. +a "min_spin"_min_spin.html command is declared. Keyword {alpha_damp} defines an analog of a magnetic Gilbert damping. It defines a relaxation rate toward an equilibrium for -a given magnetic system. +a given magnetic system. Keyword {discrete_factor} defines a discretization factor for the -adaptive timestep used in the {spin} minimization. +adaptive timestep used in the {spin} minimization. See "min_spin"_min_spin.html for more information about those -quantities. +quantities. Default values are {alpha_damp} = 1.0 and {discrete_factor} = 10.0. [Restrictions:] none diff --git a/doc/src/min_spin.txt b/doc/src/min_spin.txt index 890e324aca41842471c3040838ab3e44fea5ef28..2a0f0e539751163a9a353c83ba6624f98c6486a8 100644 --- a/doc/src/min_spin.txt +++ b/doc/src/min_spin.txt @@ -13,7 +13,7 @@ min_style spin :pre [Examples:] -min_style spin :pre +min_style spin :pre [Description:] @@ -27,36 +27,36 @@ timestep, according to: with lambda a damping coefficient (similar to a Gilbert damping). -Lambda can be defined by setting the {alpha_damp} keyword with the -"min_modify"_min_modify.html command. +Lambda can be defined by setting the {alpha_damp} keyword with the +"min_modify"_min_modify.html command. The minimization procedure solves this equation using an -adaptive timestep. The value of this timestep is defined -by the largest precession frequency that has to be solved in the +adaptive timestep. The value of this timestep is defined +by the largest precession frequency that has to be solved in the system: :c,image(Eqs/min_spin_timestep.jpg) with {|omega|_{max}} the norm of the largest precession frequency in the system (across all processes, and across all replicas if a -spin/neb calculation is performed). +spin/neb calculation is performed). -Kappa defines a discretization factor {discrete_factor} for the -definition of this timestep. +Kappa defines a discretization factor {discrete_factor} for the +definition of this timestep. {discrete_factor} can be defined with the "min_modify"_min_modify.html command. NOTE: The {spin} style replaces the force tolerance by a torque -tolerance. See "minimize"_minimize.html for more explanation. +tolerance. See "minimize"_minimize.html for more explanation. -[Restrictions:] +[Restrictions:] This minimization procedure is only applied to spin degrees of freedom for a frozen lattice configuration. [Related commands:] -"min_style"_min_style.html, "minimize"_minimize.html, +"min_style"_min_style.html, "minimize"_minimize.html, "min_modify"_min_modify.html [Default:] diff --git a/doc/src/min_style.txt b/doc/src/min_style.txt index c46c1492b48223fbd7f6f5fa68ac25f2bb88e180..7c8aa0ae29d0d907c1cccaf22eb993ad49da199b 100644 --- a/doc/src/min_style.txt +++ b/doc/src/min_style.txt @@ -11,7 +11,7 @@ min_style command :h3 min_style style :pre -style = {cg} or {hftn} or {sd} or {quickmin} or {fire} or {spin} :ul +style = {cg} or {cg/kk} or {hftn} or {sd} or {quickmin} or {fire} or {spin} :ul [Examples:] @@ -62,7 +62,7 @@ the velocity non-parallel to the current force vector. The velocity of each atom is initialized to 0.0 by this style, at the beginning of a minimization. -Style {spin} is a damped spin dynamics with an adaptive +Style {spin} is a damped spin dynamics with an adaptive timestep. See the "min/spin"_min_spin.html doc page for more information. @@ -74,9 +74,34 @@ defined via the "timestep"_timestep.html command. Often they will converge more quickly if you use a timestep about 10x larger than you would normally use for dynamics simulations. -NOTE: The {quickmin}, {fire}, and {hftn} styles do not yet support the -use of the "fix box/relax"_fix_box_relax.html command or minimizations -involving the electron radius in "eFF"_pair_eff.html models. +NOTE: The {quickmin}, {fire}, {hftn}, and {cg/kk} styles do not yet +support the use of the "fix box/relax"_fix_box_relax.html command or +minimizations involving the electron radius in "eFF"_pair_eff.html +models. + +:line + +Styles with a {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are +functionally the same as the corresponding style without the suffix. +They have been optimized to run faster, depending on your available +hardware, as discussed on the "Speed packages"_Speed_packages.html doc +page. The accelerated styles take the same arguments and should +produce the same results, except for round-off and precision issues. + +These accelerated styles are part of the GPU, USER-INTEL, KOKKOS, +USER-OMP and OPT packages, respectively. They are only enabled if +LAMMPS was built with those packages. See the "Build +package"_Build_package.html doc page for more info. + +You can specify the accelerated styles explicitly in your input script +by including their suffix, or you can use the "-suffix command-line +switch"_Run_options.html when you invoke LAMMPS, or you can use the +"suffix"_suffix.html command in your input script. + +See the "Speed packages"_Speed_packages.html doc page for more +instructions on how to use the accelerated styles effectively. + +:line [Restrictions:] none diff --git a/doc/src/minimize.txt b/doc/src/minimize.txt index ecf1ad0fcffbb65cc9fcb320ff3285cdd6bcac14..b109235ecc8914512d276c5d4d6e35c601561293 100644 --- a/doc/src/minimize.txt +++ b/doc/src/minimize.txt @@ -7,6 +7,7 @@ :line minimize command :h3 +minimize/kk command :h3 [Syntax:] @@ -105,9 +106,9 @@ the number of total force evaluations exceeds {maxeval} :ul NOTE: the "minimization style"_min_style.html {spin} replaces the force tolerance {ftol} by a torque tolerance. -The minimization procedure stops if the 2-norm (length) of the -global torque vector (defined as the cross product between the -spins and their precession vectors omega) is less than {ftol}, +The minimization procedure stops if the 2-norm (length) of the +global torque vector (defined as the cross product between the +spins and their precession vectors omega) is less than {ftol}, or if any of the other criteria are met. NOTE: You can also use the "fix halt"_fix_halt.html command to specify @@ -256,6 +257,28 @@ info in the Restrictions section below. :line +Styles with a {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are +functionally the same as the corresponding style without the suffix. +They have been optimized to run faster, depending on your available +hardware, as discussed on the "Speed packages"_Speed_packages.html doc +page. The accelerated styles take the same arguments and should +produce the same results, except for round-off and precision issues. + +These accelerated styles are part of the GPU, USER-INTEL, KOKKOS, +USER-OMP and OPT packages, respectively. They are only enabled if +LAMMPS was built with those packages. See the "Build +package"_Build_package.html doc page for more info. + +You can specify the accelerated styles explicitly in your input script +by including their suffix, or you can use the "-suffix command-line +switch"_Run_options.html when you invoke LAMMPS, or you can use the +"suffix"_suffix.html command in your input script. + +See the "Speed packages"_Speed_packages.html doc page for more +instructions on how to use the accelerated styles effectively. + +:line + [Restrictions:] Features that are not yet implemented are listed here, in case someone diff --git a/doc/src/neb_spin.txt b/doc/src/neb_spin.txt index 7dbd924cd249e099e33718b17eeeda18dd9331f2..e72ec63b068185a29712c2a75bcedb0a9281ab96 100644 --- a/doc/src/neb_spin.txt +++ b/doc/src/neb_spin.txt @@ -45,7 +45,7 @@ and last are the end points of the transition path. GNEB is a method for finding both the spin configurations and height of the energy barrier associated with a transition state, e.g. spins to perform a collective rotation from one energy basin to -another. +another. The implementation in LAMMPS follows the discussion in the following paper: "(BessarabA)"_#BessarabA. @@ -61,33 +61,33 @@ doc page for further discussion. NOTE: As explained below, a GNEB calculation performs a damped dynamics minimization across all the replicas. The "spin"_min_spin.html -style minimizer has to be defined in your input script. +style minimizer has to be defined in your input script. When a GNEB calculation is performed, it is assumed that each replica is running the same system, though LAMMPS does not check for this. -I.e. the simulation domain, the number of magnetic atoms, the -interaction potentials, and the starting configuration when the neb +I.e. the simulation domain, the number of magnetic atoms, the +interaction potentials, and the starting configuration when the neb command is issued should be the same for every replica. In a GNEB calculation each replica is connected to other replicas by inter-replica nudging forces. These forces are imposed by the "fix -neb/spin"_fix_neb_spin.html command, which must be used in conjunction -with the neb command. +neb/spin"_fix_neb_spin.html command, which must be used in conjunction +with the neb command. The group used to define the fix neb/spin command defines the -GNEB magnetic atoms which are the only ones that inter-replica springs -are applied to. +GNEB magnetic atoms which are the only ones that inter-replica springs +are applied to. If the group does not include all magnetic atoms, then non-GNEB -magnetic atoms have no inter-replica springs and the torques they feel -and their precession motion is computed in the usual way due only -to other magnetic atoms within their replica. -Conceptually, the non-GNEB atoms provide a background force field for -the GNEB atoms. -Their magnetic spins can be allowed to evolve during the GNEB +magnetic atoms have no inter-replica springs and the torques they feel +and their precession motion is computed in the usual way due only +to other magnetic atoms within their replica. +Conceptually, the non-GNEB atoms provide a background force field for +the GNEB atoms. +Their magnetic spins can be allowed to evolve during the GNEB minimization procedure. The initial spin configuration for each of the replicas can be specified in different manners via the {file-style} setting, as -discussed below. Only atomic spins whose initial coordinates should +discussed below. Only atomic spins whose initial coordinates should differ from the current configuration need to be specified. Conceptually, the initial and final configurations for the first @@ -106,21 +106,21 @@ closer to the MEP and read them in. :line For a {file-style} setting of {final}, a filename is specified which -contains atomic and spin coordinates for zero or more atoms, in the -format described below. -For each atom that appears in the file, the new coordinates are -assigned to that atom in the final replica. Each intermediate replica -also assigns a new spin to that atom in an interpolated manner. -This is done by using the current direction of the spin at the starting -point and the read-in direction as the final point. -The "angular distance" between them is calculated, and the new direction +contains atomic and spin coordinates for zero or more atoms, in the +format described below. +For each atom that appears in the file, the new coordinates are +assigned to that atom in the final replica. Each intermediate replica +also assigns a new spin to that atom in an interpolated manner. +This is done by using the current direction of the spin at the starting +point and the read-in direction as the final point. +The "angular distance" between them is calculated, and the new direction is assigned to be a fraction of the angular distance. -NOTE: The "angular distance" between the starting and final point is -evaluated in the geodesic sense, as described in -"(BessarabA)"_#BessarabA. +NOTE: The "angular distance" between the starting and final point is +evaluated in the geodesic sense, as described in +"(BessarabA)"_#BessarabA. -NOTE: The angular interpolation between the starting and final point +NOTE: The angular interpolation between the starting and final point is achieved using Rodrigues formula: :c,image(Eqs/neb_spin_rodrigues_formula.jpg) @@ -130,7 +130,7 @@ omega_i^nu is a rotation angle defined as: :c,image(Eqs/neb_spin_angle.jpg) -with nu the image number, Q the total number of images, and +with nu the image number, Q the total number of images, and omega_i the total rotation between the initial and final spins. k_i defines a rotation axis such as: @@ -139,16 +139,16 @@ k_i defines a rotation axis such as: if the initial and final spins are not aligned. If the initial and final spins are aligned, then their cross product is null, and the expression above does not apply. -If they point toward the same direction, the intermediate images +If they point toward the same direction, the intermediate images conserve the same orientation. If the initial and final spins are aligned, but point toward opposite directions, an arbitrary rotation vector belonging to -the plane perpendicular to initial and final spins is chosen. +the plane perpendicular to initial and final spins is chosen. In this case, a warning message is displayed. For a {file-style} setting of {each}, a filename is specified which is -assumed to be unique to each replica. -See the "neb"_neb.html documentation page for more information about this +assumed to be unique to each replica. +See the "neb"_neb.html documentation page for more information about this option. For a {file-style} setting of {none}, no filename is specified. Each @@ -173,7 +173,7 @@ A NEB calculation proceeds in two stages, each of which is a minimization procedure, performed via damped dynamics. To enable this, you must first define a damped spin dynamics "min_style"_min_style.html, using the {spin} style (see -"min_spin"_min_spin.html for more information). +"min_spin"_min_spin.html for more information). The other styles cannot be used, since they relax the lattice degrees of freedom instead of the spins. @@ -195,9 +195,9 @@ damped dynamics is like a single timestep in a dynamics replica and its normalized distance along the reaction path (reaction coordinate RD) will be printed to the screen and log file every {Nevery} timesteps. The RD is 0 and 1 for the first and last replica. -For intermediate replicas, it is the cumulative angular distance -(normalized by the total cumulative angular distance) between adjacent -replicas, where "distance" is defined as the length of the 3N-vector of +For intermediate replicas, it is the cumulative angular distance +(normalized by the total cumulative angular distance) between adjacent +replicas, where "distance" is defined as the length of the 3N-vector of the geodesic distances in spin coordinates, with N the number of GNEB spins involved (see equation (13) in "(BessarabA)"_#BessarabA). These outputs allow you to monitor NEB's progress in @@ -207,11 +207,11 @@ of {Nevery}. In the first stage of GNEB, the set of replicas should converge toward a minimum energy path (MEP) of conformational states that transition over a barrier. The MEP for a transition is defined as a sequence of -3N-dimensional spin states, each of which has a potential energy -gradient parallel to the MEP itself. -The configuration of highest energy along a MEP corresponds to a saddle -point. The replica states will also be roughly equally spaced along -the MEP due to the inter-replica nudging force added by the +3N-dimensional spin states, each of which has a potential energy +gradient parallel to the MEP itself. +The configuration of highest energy along a MEP corresponds to a saddle +point. The replica states will also be roughly equally spaced along +the MEP due to the inter-replica nudging force added by the "fix neb"_fix_neb.html command. In the second stage of GNEB, the replica with the highest energy is @@ -234,12 +234,12 @@ An atom map must be defined which it is not by default for "atom_style atomic"_atom_style.html problems. The "atom_modify map"_atom_modify.html command can be used to do this. -An initial value can be defined for the timestep. Although, the {spin} -minimization algorithm is an adaptive timestep methodology, so that -this timestep is likely to evolve during the calculation. +An initial value can be defined for the timestep. Although, the {spin} +minimization algorithm is an adaptive timestep methodology, so that +this timestep is likely to evolve during the calculation. The minimizers in LAMMPS operate on all spins in your system, even -non-GNEB atoms, as defined above. +non-GNEB atoms, as defined above. :line @@ -257,7 +257,7 @@ ID2 g2 x2 y2 z2 sx2 sy2 sz2 ... IDN gN yN zN sxN syN szN :pre -The fields are the atom ID, the norm of the associated magnetic spin, +The fields are the atom ID, the norm of the associated magnetic spin, followed by the {x,y,z} coordinates and the {sx,sy,sz} spin coordinates. The lines can be listed in any order. Additional trailing information on the line is OK, such as a comment. @@ -290,22 +290,22 @@ reaction coordinate and potential energy of each replica. The "maximum torque per replica" is the two-norm of the 3N-length vector given by the cross product of a spin by its -precession vector omega, in each replica, maximized across replicas, +precession vector omega, in each replica, maximized across replicas, which is what the {ttol} setting is checking against. In this case, N is all the atoms in each replica. The "maximum torque per atom" is the maximum torque component of any atom in any replica. The potential -gradients are the two-norm of the 3N-length magnetic precession vector -solely due to the interaction potential i.e. without adding in -inter-replica forces, and projected along the path tangent (as detailed +gradients are the two-norm of the 3N-length magnetic precession vector +solely due to the interaction potential i.e. without adding in +inter-replica forces, and projected along the path tangent (as detailed in Appendix D of "(BessarabA)"_#BessarabA). The "reaction coordinate" (RD) for each replica is the two-norm of the 3N-length vector of geodesic distances between its spins and the preceding -replica's spins (see equation (13) of "(BessarabA)"_#BessarabA), added to -the RD of the preceding replica. The RD of the first replica RD1 = 0.0; -the RD of the final replica RDN = RDT, the total reaction coordinate. -The normalized RDs are divided by RDT, so that they form a monotonically -increasing sequence from zero to one. When computing RD, N only includes +replica's spins (see equation (13) of "(BessarabA)"_#BessarabA), added to +the RD of the preceding replica. The RD of the first replica RD1 = 0.0; +the RD of the final replica RDN = RDT, the total reaction coordinate. +The normalized RDs are divided by RDT, so that they form a monotonically +increasing sequence from zero to one. When computing RD, N only includes the spins being operated on by the fix neb/spin command. The forward (reverse) energy barrier is the potential energy of the @@ -313,17 +313,17 @@ highest replica minus the energy of the first (last) replica. Supplementary information for all replicas can be printed out to the screen and master log.lammps file by adding the verbose keyword. This -information include the following. -The "GradVidottan" are the projections of the potential gradient for -the replica i on its tangent vector (as detailed in Appendix D of +information include the following. +The "GradVidottan" are the projections of the potential gradient for +the replica i on its tangent vector (as detailed in Appendix D of "(BessarabA)"_#BessarabA). -The "DNi" are the non normalized geodesic distances (see equation (13) -of "(BessarabA)"_#BessarabA), between a replica i and the next replica +The "DNi" are the non normalized geodesic distances (see equation (13) +of "(BessarabA)"_#BessarabA), between a replica i and the next replica i+1. For the last replica, this distance is not defined and a "NAN" -value is the corresponding output. +value is the corresponding output. When a NEB calculation does not converge properly, the supplementary -information can help understanding what is going wrong. +information can help understanding what is going wrong. When running on multiple partitions, LAMMPS produces additional log files for each partition, e.g. log.lammps.0, log.lammps.1, etc. For a @@ -346,9 +346,9 @@ restart the calculation from an intermediate point with altered parameters. A c file script in provided in the tool/spin/interpolate_gneb -directory, that interpolates the MEP given the information provided +directory, that interpolates the MEP given the information provided by the verbose output option (as detailed in Appendix D of -"(BessarabA)"_#BessarabA). +"(BessarabA)"_#BessarabA). :line diff --git a/doc/src/package.txt b/doc/src/package.txt index 6a6d17bcbc61a031ff0e222e9747f2a4dd144c41..4ecb5d96d0a3f5e2abc1ca73f2bdb33539ab5d4e 100644 --- a/doc/src/package.txt +++ b/doc/src/package.txt @@ -64,7 +64,7 @@ args = arguments specific to the style :l {no_affinity} values = none {kokkos} args = keyword value ... zero or more keyword/value pairs may be appended - keywords = {neigh} or {neigh/qeq} or {neigh/thread} or {newton} or {binsize} or {comm} or {comm/exchange} or {comm/forward} or {comm/reverse} or {gpu/direct} + keywords = {neigh} or {neigh/qeq} or {neigh/thread} or {newton} or {binsize} or {comm} or {comm/exchange} or {comm/forward} or {comm/reverse} or {cuda/aware} {neigh} value = {full} or {half} full = full neighbor list half = half neighbor list built in thread-safe manner @@ -87,9 +87,9 @@ args = arguments specific to the style :l no = perform communication pack/unpack in non-KOKKOS mode host = perform pack/unpack on host (e.g. with OpenMP threading) device = perform pack/unpack on device (e.g. on GPU) - {gpu/direct} = {off} or {on} - off = do not use GPU-direct - on = use GPU-direct (default) + {cuda/aware} = {off} or {on} + off = do not use CUDA-aware MPI + on = use CUDA-aware MPI (default) {omp} args = Nthreads keyword value ... Nthread = # of OpenMP threads to associate with each MPI process zero or more keyword/value pairs may be appended @@ -423,116 +423,118 @@ processes/threads used for LAMMPS. :line -The {kokkos} style invokes settings associated with the use of the -KOKKOS package. - -All of the settings are optional keyword/value pairs. Each has a default -value as listed below. - -The {neigh} keyword determines how neighbor lists are built. A value of -{half} uses a thread-safe variant of half-neighbor lists, the same as -used by most pair styles in LAMMPS, which is the default when running on -CPUs (i.e. the Kokkos CUDA back end is not enabled). - -A value of {full} uses a full neighbor lists and is the default when -running on GPUs. This performs twice as much computation as the {half} -option, however that is often a win because it is thread-safe and -doesn't require atomic operations in the calculation of pair forces. For -that reason, {full} is the default setting for GPUs. However, when -running on CPUs, a {half} neighbor list is the default because it are -often faster, just as it is for non-accelerated pair styles. Similarly, -the {neigh/qeq} keyword determines how neighbor lists are built for "fix -qeq/reax/kk"_fix_qeq_reax.html. If not explicitly set, the value of +The {kokkos} style invokes settings associated with the use of the +KOKKOS package. + +All of the settings are optional keyword/value pairs. Each has a default +value as listed below. + +The {neigh} keyword determines how neighbor lists are built. A value of +{half} uses a thread-safe variant of half-neighbor lists, the same as +used by most pair styles in LAMMPS, which is the default when running on +CPUs (i.e. the Kokkos CUDA back end is not enabled). + +A value of {full} uses a full neighbor lists and is the default when +running on GPUs. This performs twice as much computation as the {half} +option, however that is often a win because it is thread-safe and +doesn't require atomic operations in the calculation of pair forces. For +that reason, {full} is the default setting for GPUs. However, when +running on CPUs, a {half} neighbor list is the default because it are +often faster, just as it is for non-accelerated pair styles. Similarly, +the {neigh/qeq} keyword determines how neighbor lists are built for "fix +qeq/reax/kk"_fix_qeq_reax.html. If not explicitly set, the value of {neigh/qeq} will match {neigh}. -If the {neigh/thread} keyword is set to {off}, then the KOKKOS package -threads only over atoms. However, for small systems, this may not expose -enough parallelism to keep a GPU busy. When this keyword is set to {on}, -the KOKKOS package threads over both atoms and neighbors of atoms. When -using {neigh/thread} {on}, a full neighbor list must also be used. Using -{neigh/thread} {on} may be slower for large systems, so this this option -is turned on by default only when there are 16K atoms or less owned by -an MPI rank and when using a full neighbor list. Not all KOKKOS-enabled -potentials support this keyword yet, and only thread over atoms. Many -simple pair-wise potentials such as Lennard-Jones do support threading +If the {neigh/thread} keyword is set to {off}, then the KOKKOS package +threads only over atoms. However, for small systems, this may not expose +enough parallelism to keep a GPU busy. When this keyword is set to {on}, +the KOKKOS package threads over both atoms and neighbors of atoms. When +using {neigh/thread} {on}, a full neighbor list must also be used. Using +{neigh/thread} {on} may be slower for large systems, so this this option +is turned on by default only when there are 16K atoms or less owned by +an MPI rank and when using a full neighbor list. Not all KOKKOS-enabled +potentials support this keyword yet, and only thread over atoms. Many +simple pair-wise potentials such as Lennard-Jones do support threading over both atoms and neighbors. -The {newton} keyword sets the Newton flags for pairwise and bonded -interactions to {off} or {on}, the same as the "newton"_newton.html -command allows. The default for GPUs is {off} because this will almost -always give better performance for the KOKKOS package. This means more -computation is done, but less communication. However, when running on -CPUs a value of {on} is the default since it can often be faster, just -as it is for non-accelerated pair styles - -The {binsize} keyword sets the size of bins used to bin atoms in -neighbor list builds. The same value can be set by the "neigh_modify -binsize"_neigh_modify.html command. Making it an option in the package -kokkos command allows it to be set from the command line. The default -value for CPUs is 0.0, which means the LAMMPS default will be used, -which is bins = 1/2 the size of the pairwise cutoff + neighbor skin -distance. This is fine when neighbor lists are built on the CPU. For GPU -builds, a 2x larger binsize equal to the pairwise cutoff + neighbor skin -is often faster, which is the default. Note that if you use a -longer-than-usual pairwise cutoff, e.g. to allow for a smaller fraction -of KSpace work with a "long-range Coulombic solver"_kspace_style.html -because the GPU is faster at performing pairwise interactions, then this -rule of thumb may give too large a binsize and the default should be -overridden with a smaller value. - -The {comm} and {comm/exchange} and {comm/forward} and {comm/reverse} -keywords determine whether the host or device performs the packing and -unpacking of data when communicating per-atom data between processors. -"Exchange" communication happens only on timesteps that neighbor lists -are rebuilt. The data is only for atoms that migrate to new processors. -"Forward" communication happens every timestep. "Reverse" communication -happens every timestep if the {newton} option is on. The data is for -atom coordinates and any other atom properties that needs to be updated +The {newton} keyword sets the Newton flags for pairwise and bonded +interactions to {off} or {on}, the same as the "newton"_newton.html +command allows. The default for GPUs is {off} because this will almost +always give better performance for the KOKKOS package. This means more +computation is done, but less communication. However, when running on +CPUs a value of {on} is the default since it can often be faster, just +as it is for non-accelerated pair styles + +The {binsize} keyword sets the size of bins used to bin atoms in +neighbor list builds. The same value can be set by the "neigh_modify +binsize"_neigh_modify.html command. Making it an option in the package +kokkos command allows it to be set from the command line. The default +value for CPUs is 0.0, which means the LAMMPS default will be used, +which is bins = 1/2 the size of the pairwise cutoff + neighbor skin +distance. This is fine when neighbor lists are built on the CPU. For GPU +builds, a 2x larger binsize equal to the pairwise cutoff + neighbor skin +is often faster, which is the default. Note that if you use a +longer-than-usual pairwise cutoff, e.g. to allow for a smaller fraction +of KSpace work with a "long-range Coulombic solver"_kspace_style.html +because the GPU is faster at performing pairwise interactions, then this +rule of thumb may give too large a binsize and the default should be +overridden with a smaller value. + +The {comm} and {comm/exchange} and {comm/forward} and {comm/reverse} +keywords determine whether the host or device performs the packing and +unpacking of data when communicating per-atom data between processors. +"Exchange" communication happens only on timesteps that neighbor lists +are rebuilt. The data is only for atoms that migrate to new processors. +"Forward" communication happens every timestep. "Reverse" communication +happens every timestep if the {newton} option is on. The data is for +atom coordinates and any other atom properties that needs to be updated for ghost atoms owned by each processor. -The {comm} keyword is simply a short-cut to set the same value for both +The {comm} keyword is simply a short-cut to set the same value for both the {comm/exchange} and {comm/forward} and {comm/reverse} keywords. -The value options for all 3 keywords are {no} or {host} or {device}. A -value of {no} means to use the standard non-KOKKOS method of -packing/unpacking data for the communication. A value of {host} means to -use the host, typically a multi-core CPU, and perform the -packing/unpacking in parallel with threads. A value of {device} means to -use the device, typically a GPU, to perform the packing/unpacking +The value options for all 3 keywords are {no} or {host} or {device}. A +value of {no} means to use the standard non-KOKKOS method of +packing/unpacking data for the communication. A value of {host} means to +use the host, typically a multi-core CPU, and perform the +packing/unpacking in parallel with threads. A value of {device} means to +use the device, typically a GPU, to perform the packing/unpacking operation. -The optimal choice for these keywords depends on the input script and -the hardware used. The {no} value is useful for verifying that the -Kokkos-based {host} and {device} values are working correctly. It is the +The optimal choice for these keywords depends on the input script and +the hardware used. The {no} value is useful for verifying that the +Kokkos-based {host} and {device} values are working correctly. It is the default when running on CPUs since it is usually the fastest. -When running on CPUs or Xeon Phi, the {host} and {device} values work -identically. When using GPUs, the {device} value is the default since it -will typically be optimal if all of your styles used in your input -script are supported by the KOKKOS package. In this case data can stay -on the GPU for many timesteps without being moved between the host and -GPU, if you use the {device} value. If your script uses styles (e.g. -fixes) which are not yet supported by the KOKKOS package, then data has -to be move between the host and device anyway, so it is typically faster -to let the host handle communication, by using the {host} value. Using -{host} instead of {no} will enable use of multiple threads to -pack/unpack communicated data. When running small systems on a GPU, -performing the exchange pack/unpack on the host CPU can give speedup +When running on CPUs or Xeon Phi, the {host} and {device} values work +identically. When using GPUs, the {device} value is the default since it +will typically be optimal if all of your styles used in your input +script are supported by the KOKKOS package. In this case data can stay +on the GPU for many timesteps without being moved between the host and +GPU, if you use the {device} value. If your script uses styles (e.g. +fixes) which are not yet supported by the KOKKOS package, then data has +to be move between the host and device anyway, so it is typically faster +to let the host handle communication, by using the {host} value. Using +{host} instead of {no} will enable use of multiple threads to +pack/unpack communicated data. When running small systems on a GPU, +performing the exchange pack/unpack on the host CPU can give speedup since it reduces the number of CUDA kernel launches. -The {gpu/direct} keyword chooses whether GPU-direct will be used. When -this keyword is set to {on}, buffers in GPU memory are passed directly -through MPI send/receive calls. This reduces overhead of first copying -the data to the host CPU. However GPU-direct is not supported on all -systems, which can lead to segmentation faults and would require using a -value of {off}. If LAMMPS can safely detect that GPU-direct is not -available (currently only possible with OpenMPI v2.0.0 or later), then -the {gpu/direct} keyword is automatically set to {off} by default. When -the {gpu/direct} keyword is set to {off} while any of the {comm} -keywords are set to {device}, the value for these {comm} keywords will -be automatically changed to {host}. This setting has no effect if not -running on GPUs. GPU-direct is available for OpenMPI 1.8 (or later -versions), Mvapich2 1.9 (or later), and CrayMPI. +The {cuda/aware} keyword chooses whether CUDA-aware MPI will be used. When +this keyword is set to {on}, buffers in GPU memory are passed directly +through MPI send/receive calls. This reduces overhead of first copying +the data to the host CPU. However CUDA-aware MPI is not supported on all +systems, which can lead to segmentation faults and would require using a +value of {off}. If LAMMPS can safely detect that CUDA-aware MPI is not +available (currently only possible with OpenMPI v2.0.0 or later), then +the {cuda/aware} keyword is automatically set to {off} by default. When +the {cuda/aware} keyword is set to {off} while any of the {comm} +keywords are set to {device}, the value for these {comm} keywords will +be automatically changed to {host}. This setting has no effect if not +running on GPUs. CUDA-aware MPI is available for OpenMPI 1.8 (or later +versions), Mvapich2 1.9 (or later) when the "MV2_USE_CUDA" environment +variable is set to "1", CrayMPI, and IBM Spectrum MPI when the "-gpu" +flag is used. :line @@ -639,16 +641,16 @@ not used, you must invoke the package intel command in your input script or via the "-pk intel" "command-line switch"_Run_options.html. -For the KOKKOS package, the option defaults for GPUs are neigh = full, -neigh/qeq = full, newton = off, binsize for GPUs = 2x LAMMPS default -value, comm = device, gpu/direct = on. When LAMMPS can safely detect -that GPU-direct is not available, the default value of gpu/direct -becomes "off". For CPUs or Xeon Phis, the option defaults are neigh = -half, neigh/qeq = half, newton = on, binsize = 0.0, and comm = no. The -option neigh/thread = on when there are 16K atoms or less on an MPI -rank, otherwise it is "off". These settings are made automatically by -the required "-k on" "command-line switch"_Run_options.html. You can -change them by using the package kokkos command in your input script or +For the KOKKOS package, the option defaults for GPUs are neigh = full, +neigh/qeq = full, newton = off, binsize for GPUs = 2x LAMMPS default +value, comm = device, cuda/aware = on. When LAMMPS can safely detect +that CUDA-aware MPI is not available, the default value of cuda/aware +becomes "off". For CPUs or Xeon Phis, the option defaults are neigh = +half, neigh/qeq = half, newton = on, binsize = 0.0, and comm = no. The +option neigh/thread = on when there are 16K atoms or less on an MPI +rank, otherwise it is "off". These settings are made automatically by +the required "-k on" "command-line switch"_Run_options.html. You can +change them by using the package kokkos command in your input script or via the "-pk kokkos command-line switch"_Run_options.html. For the OMP package, the default is Nthreads = 0 and the option diff --git a/doc/src/pair_adp.txt b/doc/src/pair_adp.txt index fc888ffbffa7b38779ddaa9730316c787445d3cc..de6717a6c3571923cabf8cb3fbc3386b2f6ae18b 100644 --- a/doc/src/pair_adp.txt +++ b/doc/src/pair_adp.txt @@ -42,16 +42,17 @@ the ADP potential files themselves. Likewise, the ADP potential files list atomic masses; thus you do not need to use the "mass"_mass.html command to specify them. -The NIST WWW site distributes and documents ADP potentials: +[ADP potentials are available from:] -http://www.ctcms.nist.gov/potentials :pre +The NIST WWW site at http://www.ctcms.nist.gov/potentials. +Note that ADP potentials obtained from NIST must be converted +into the extended DYNAMO {setfl} format discussed below. +:l -Note that these must be converted into the extended DYNAMO {setfl} -format discussed below. - -The NIST site is maintained by Chandler Becker (cbecker at nist.gov) -who is good resource for info on interatomic potentials and file -formats. +The OpenKIM Project at https://openkim.org/browse/models/by-type provides +ADP potentials that can be used directly in LAMMPS with the "kim_commands +interface"_kim_commands.html. +:l :line diff --git a/doc/src/pair_cosine_squared.txt b/doc/src/pair_cosine_squared.txt new file mode 100644 index 0000000000000000000000000000000000000000..f60e33f70d37b105bbfa85b4c68af5812dc0be07 --- /dev/null +++ b/doc/src/pair_cosine_squared.txt @@ -0,0 +1,108 @@ +"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c + +:link(lws,http://lammps.sandia.gov) +:link(ld,Manual.html) +:link(lc,Commands_all.html) + +:line + +pair_style cosine/squared command :h3 + +[Syntax:] + +pair_style cosine/squared cutoff :pre + +cutoff = global cutoff for cosine-squared interactions (distance units) :ul + +pair_coeff i j eps sigma +pair_coeff i j eps sigma cutoff +pair_coeff i j eps sigma wca +pair_coeff i j eps sigma cutoff wca :pre + +i,j = a particle type +eps = interaction strength, i.e. the depth of the potential minimum (energy units) +sigma = distance of the potential minimum from 0 +cutoff = the cutoff distance for this pair type, if different from global (distance units) +wca = if specified a Weeks-Chandler-Andersen potential (with eps strength and minimum at sigma) is added, otherwise not :ul + +[Examples:] + +pair_style cosine/squared 3.0 +pair_coeff * * 1.0 1.3 +pair_coeff 1 3 1.0 1.3 2.0 +pair_coeff 1 3 1.0 1.3 wca +pair_coeff 1 3 1.0 1.3 2.0 wca :pre + +[Description:] + +Style {cosine/squared} computes a potential of the form + +:c,image(Eqs/pair_cosine_squared.jpg) + +between two point particles, where (sigma, -epsilon) is the location of +the (rightmost) minimum of the potential, as explained in the syntax +section above. + +This potential was first used in (Cooke)_#CKD for a coarse-grained lipid +membrane model. It is generally very useful as a non-specific +interaction potential because it is fully adjustable in depth and width +while joining the minimum at (sigma, -epsilon) and zero at (cutoff, 0) +smoothly, requiring no shifting and causing no related artifacts, tail +energy calculations etc. This evidently requires {cutoff} to be larger +than {sigma}. + +If the {wca} option is used then a Weeks-Chandler-Andersen potential +(Weeks)_#WCA is added to the above specified cosine-squared potential, +specifically the following: + +:c,image(Eqs/pair_cosine_squared_wca.jpg) + +In this case, and this case only, the {sigma} parameter can be equal to +{cutoff} (sigma = cutoff) which will result in ONLY the WCA potential +being used (and print a warning), so the minimum will be attained at +(sigma, 0). This is a convenience feature that enables a purely +repulsive potential to be used without a need to define an additional +pair style and use the hybrid styles. + +The energy and force of this pair style for parameters epsilon = 1.0, +sigma = 1.0, cutoff = 2.5, with and without the WCA potential, are shown +in the graphs below: + +:c,image(JPG/pair_cosine_squared_graphs.jpg) + +:line + +[Mixing, shift, table, tail correction, restart, rRESPA info]: + +Mixing is not supported for this style. + +The {shift}, {table} and {tail} options are not relevant for this style. + +This pair style writes its information to "binary restart +files"_restart.html, so pair_style and pair_coeff commands do not need +to be specified in an input script that reads a restart file. + +These pair styles can only be used via the {pair} keyword of the +"run_style respa"_run_style.html command. They do not support the +{inner}, {middle}, {outer} keywords. + +:line + +[Restrictions:] + +The {cosine/squared} style is part of the "USER-MISC" package. It is only +enabled if LAMMPS is build with that package. See the "Build +package"_Build_package.html doc page for more info. + +[Related commands:] + +"pair_coeff"_pair_coeff.html, +"pair_style lj/cut"_pair_lj.html + +[Default:] none + +:link(CKD) +[(Cooke)] "Cooke, Kremer and Deserno, Phys. Rev. E, 72, 011506 (2005)" + +:link(WCA) +[(Weeks)] "Weeks, Chandler and Andersen, J. Chem. Phys., 54, 5237 (1971)" diff --git a/doc/src/pair_coul_shield.txt b/doc/src/pair_coul_shield.txt index df04e76de9d296a28b10723e15ee7b6c005c05ad..8152a1a12e1a0c85774bd71c0acb31da0be3bc6a 100644 --- a/doc/src/pair_coul_shield.txt +++ b/doc/src/pair_coul_shield.txt @@ -13,7 +13,7 @@ pair_style coul/shield command :h3 pair_style coul/shield cutoff tap_flag :pre cutoff = global cutoff (distance units) -tap_flag = 0/1 to turn off/on the taper function +tap_flag = 0/1 to turn off/on the taper function :ul [Examples:] diff --git a/doc/src/pair_e3b.txt b/doc/src/pair_e3b.txt index 6d1f992ca15f33aab81c28c0e954f9723207e0d5..832b4719c361934f6f83ad04cfe6ee1b493db1d5 100644 --- a/doc/src/pair_e3b.txt +++ b/doc/src/pair_e3b.txt @@ -20,8 +20,8 @@ If the {preset} keyword is given, no others are needed. Otherwise, all are mandatory except for {neigh}. The {neigh} keyword is always optional. :l {preset} arg = {2011} or {2015} = which set of predefined parameters to use - 2011 = use the potential parameters from "(Tainter 2011)"_#Tainter2011 - 2015 = use the potential parameters from "(Tainter 2015)"_#Tainter2015 + 2011 = use the potential parameters from "(Tainter 2011)"_#Tainter2011 + 2015 = use the potential parameters from "(Tainter 2015)"_#Tainter2015 {Ea} arg = three-body energy for type A hydrogen bonding interactions (energy units) {Eb} arg = three-body energy for type B hydrogen bonding interactions (energy units) {Ec} arg = three-body energy for type C hydrogen bonding interactions (energy units) diff --git a/doc/src/pair_granular.txt b/doc/src/pair_granular.txt index f16cd9fe0bbfdf623021e3d85ea032aaeac02888..d46bea234360796b577cb79afcd7fbf7d5383afc 100644 --- a/doc/src/pair_granular.txt +++ b/doc/src/pair_granular.txt @@ -790,4 +790,4 @@ alternative contact force models during inelastic collisions. Powder Technology, 233, 30-46. :link(WaltonPC) -[(Otis R. Walton)] Walton, O.R., Personal Communication +[(Otis R. Walton)] Walton, O.R., Personal Communication diff --git a/doc/src/pair_ilp_graphene_hbn.txt b/doc/src/pair_ilp_graphene_hbn.txt index 4dd244c17f907fef218448a5a7686234ccc19c5b..6d922e20f947809c5048b374e6e95f4ab19cb167 100644 --- a/doc/src/pair_ilp_graphene_hbn.txt +++ b/doc/src/pair_ilp_graphene_hbn.txt @@ -13,17 +13,17 @@ pair_style ilp/graphene/hbn command :h3 pair_style \[hybrid/overlay ...\] ilp/graphene/hbn cutoff tap_flag :pre cutoff = global cutoff (distance units) -tap_flag = 0/1 to turn off/on the taper function +tap_flag = 0/1 to turn off/on the taper function :ul [Examples:] -pair_style hybrid/overlay ilp/graphene/hbn 16.0 1 -pair_coeff * * ilp/graphene/hbn BNCH.ILP B N C :pre +pair_style hybrid/overlay ilp/graphene/hbn 16.0 1 +pair_coeff * * ilp/graphene/hbn BNCH.ILP B N C :pre pair_style hybrid/overlay rebo tersoff ilp/graphene/hbn 16.0 coul/shield 16.0 -pair_coeff * * rebo CH.rebo NULL NULL C -pair_coeff * * tersoff BNC.tersoff B N NULL -pair_coeff * * ilp/graphene/hbn BNCH.ILP B N C +pair_coeff * * rebo CH.rebo NULL NULL C +pair_coeff * * tersoff BNC.tersoff B N NULL +pair_coeff * * ilp/graphene/hbn BNCH.ILP B N C pair_coeff 1 1 coul/shield 0.70 pair_coeff 1 2 coul/shield 0.695 pair_coeff 2 2 coul/shield 0.69 :pre @@ -85,6 +85,22 @@ be found in "(Ouyang)"_#Ouyang. This potential must be used in combination with hybrid/overlay. Other interactions can be set to zero using pair_style {none}. +This pair style tallies a breakdown of the total interlayer potential +energy into sub-categories, which can be accessed via the "compute +pair"_compute_pair.html command as a vector of values of length 2. +The 2 values correspond to the following sub-categories: + +{E_vdW} = vdW (attractive) energy +{E_Rep} = Repulsive energy :ol + +To print these quantities to the log file (with descriptive column +headings) the following commands could be included in an input script: + +compute 0 all pair ilp/graphene/hbn +variable Evdw equal c_0\[1\] +variable Erep equal c_0\[2\] +thermo_style custom step temp epair v_Erep v_Evdw :pre + :line [Mixing, shift, table, tail correction, restart, rRESPA info]: diff --git a/doc/src/pair_kim.txt b/doc/src/pair_kim.txt index a415ac606ba7ffef1352b768a222e3a39978f085..41593675babaf137289d23bf06ea597a7bb2fbdf 100644 --- a/doc/src/pair_kim.txt +++ b/doc/src/pair_kim.txt @@ -12,76 +12,72 @@ pair_style kim command :h3 pair_style kim model :pre -model = name of KIM model (potential) +model = name of a KIM model (the KIM ID for models archived in OpenKIM) [Examples:] -pair_style kim ex_model_Ar_P_LJ -pair_coeff * * Ar Ar :pre +pair_style kim SW_StillingerWeber_1985_Si__MO_405512056662_005 +pair_coeff * * Si :pre [Description:] -This pair style is a wrapper on the "Knowledge Base for Interatomic +This pair style is a wrapper on the "Open Knowledgebase of Interatomic Models (OpenKIM)"_https://openkim.org repository of interatomic -potentials, so that they can be used by LAMMPS scripts. +potentials to enable their use in LAMMPS scripts. -Note that in LAMMPS lingo, a KIM model driver is a pair style -(e.g. EAM or Tersoff). A KIM model is a pair style for a particular -element or alloy and set of parameters, e.g. EAM for Cu with a -specific EAM potential file. +The preferred interface for using interatomic models archived in +OpenKIM is the "kim_commands interface"_kim_commands.html. That +interface supports both "KIM Portable Models" (PMs) that conform to the +KIM API Portable Model Interface (PMI) and can be used by any +simulation code that conforms to the KIM API/PMI, and +"KIM Simulator Models" that are natively implemented within a single +simulation code (like LAMMPS) and can only be used with it. +The {pair_style kim} command is limited to KIM PMs. It is +used by the "kim_commands interface"_kim_commands.html as needed. -See the current list of "KIM model -drivers"_https://openkim.org/browse/model-drivers/alphabetical. +NOTE: Since {pair_style kim} is called by {kim_interactions} as needed, +is not recommended to be directly used in input scripts. -See the current list of all "KIM -models"_https://openkim.org/browse/models/by-model-drivers - -To use this pair style, you must first download and install the KIM -API library from the "OpenKIM website"_https://openkim.org. The KIM -section of the "Packages details"_Packages_details.html doc page has -instructions on how to do this with a simple make command, when -building LAMMPS. - -See the examples/kim dir for an input script that uses a KIM model -(potential) for Lennard-Jones. - :line -The argument {model} is the name of the KIM model for a specific -potential as KIM defines it. In principle, LAMMPS can invoke any KIM -model. You should get an error or warning message from either LAMMPS -or KIM if there is an incompatibility. +The argument {model} is the name of the KIM PM. +For potentials archived in OpenKIM +this is the extended KIM ID (see "kim_commands"_kim_commands.html +for details). LAMMPS can invoke any KIM PM, however there can +be incompatibilities (for example due to unit matching issues). +In the event of an incompatibility, the code will terminate with +an error message. Check both the LAMMPS and KIM log files for details. -Only a single pair_coeff command is used with the {kim} style which -specifies the mapping of LAMMPS atom types to KIM elements. This is -done by specifying N additional arguments after the * * in the -pair_coeff command, where N is the number of LAMMPS atom types: +Only a single {pair_coeff} command is used with the {kim} style, which +specifies the mapping of LAMMPS atom types to the species supported by +the KIM PM. This is done by specifying {N} additional arguments +after the * * in the {pair_coeff} command, where {N} is the number of +LAMMPS atom types: N element names = mapping of KIM elements to atom types :ul -As an example, imagine the KIM model supports Si and C atoms. If your -LAMMPS simulation has 4 atom types and you want the 1st 3 to be Si, -and the 4th to be C, you would use the following pair_coeff command: +For example, consider a KIM PM that supports Si and C species. +If the LAMMPS simulation has four atom types, where the first three are Si, +and the fourth is C, the following {pair_coeff} command would be used: pair_coeff * * Si Si Si C :pre -The 1st 2 arguments must be * * so as to span all LAMMPS atom types. -The first three Si arguments map LAMMPS atom types 1,2,3 to Si as -defined within KIM. The final C argument maps LAMMPS atom type 4 to C -as defined within KIM. +The first two arguments must be * * so as to span all LAMMPS atom types. +The first three Si arguments map LAMMPS atom types 1, 2, and 3 to Si as +defined within KIM PM. The final C argument maps LAMMPS atom type 4 to C. :line In addition to the usual LAMMPS error messages, the KIM library itself may generate errors, which should be printed to the screen. In this -case it is also useful to check the kim.log file for additional error -information. The file kim.log should be generated in the same +case it is also useful to check the {kim.log} file for additional error +information. The file {kim.log} should be generated in the same directory where LAMMPS is running. To download, build, and install the KIM library on your system, see -the lib/kim/README file. Once you have done this and built LAMMPS +the {lib/kim/README} file. Once you have done this and built LAMMPS with the KIM package installed you can run the example input scripts -in examples/kim. +in {examples/kim}. :line @@ -103,15 +99,14 @@ This pair style can only be used via the {pair} keyword of the [Restrictions:] -This pair style is part of the KIM package. It is only enabled if -LAMMPS was built with that package. See the "Build -package"_Build_package.html doc page for more info. +This pair style is part of the KIM package. See details on +restrictions in "kim_commands"_kim_commands.html. This current version of pair_style kim is compatible with the kim-api package version 2.0.0 and higher. [Related commands:] -"pair_coeff"_pair_coeff.html +"pair_coeff"_pair_coeff.html, "kim_commands"_kim_commands.html [Default:] none diff --git a/doc/src/pair_kolmogorov_crespi_full.txt b/doc/src/pair_kolmogorov_crespi_full.txt index 9ad5bfea84409f1b3e184b21b0c52f0c2302da8c..b42027aada76ea263da39a0a3fff3beaca29d4c7 100644 --- a/doc/src/pair_kolmogorov_crespi_full.txt +++ b/doc/src/pair_kolmogorov_crespi_full.txt @@ -13,7 +13,7 @@ pair_style kolmogorov/crespi/full command :h3 pair_style hybrid/overlay kolmogorov/crespi/full cutoff tap_flag :pre cutoff = global cutoff (distance units) -tap_flag = 0/1 to turn off/on the taper function +tap_flag = 0/1 to turn off/on the taper function :ul [Examples:] @@ -43,8 +43,8 @@ when the tapper function is turned off. The formula of taper function can be found in pair style "ilp/graphene/hbn"_pair_ilp_graphene_hbn.html. NOTE: This potential (ILP) is intended for interlayer interactions between two -different layers of graphene. To perform a realistic simulation, this potential -must be used in combination with intralayer potential, such as +different layers of graphene. To perform a realistic simulation, this potential +must be used in combination with intralayer potential, such as "AIREBO"_pair_airebo.html or "Tersoff"_pair_tersoff.html potential. To keep the intralayer properties unaffected, the interlayer interaction within the same layers should be avoided. Hence, each atom has to have a layer @@ -74,6 +74,22 @@ comparison of these parameters can be found in "(Ouyang)"_#Ouyang1. This potential must be used in combination with hybrid/overlay. Other interactions can be set to zero using pair_style {none}. +This pair style tallies a breakdown of the total interlayer potential +energy into sub-categories, which can be accessed via the "compute +pair"_compute_pair.html command as a vector of values of length 2. +The 2 values correspond to the following sub-categories: + +{E_vdW} = vdW (attractive) energy +{E_Rep} = Repulsive energy :ol + +To print these quantities to the log file (with descriptive column +headings) the following commands could be included in an input script: + +compute 0 all pair kolmogorov/crespi/full +variable Evdw equal c_0\[1\] +variable Erep equal c_0\[2\] +thermo_style custom step temp epair v_Erep v_Evdw :pre + :line [Mixing, shift, table, tail correction, restart, rRESPA info]: diff --git a/doc/src/pair_local_density.txt b/doc/src/pair_local_density.txt new file mode 100644 index 0000000000000000000000000000000000000000..4def63c5fc05c768234e41bccbe98c3ad0b1b803 --- /dev/null +++ b/doc/src/pair_local_density.txt @@ -0,0 +1,207 @@ +"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c + +:link(lws,http://lammps.sandia.gov) +:link(ld,Manual.html) +:link(lc,Commands_all.html) + +:line + +pair_style local/density command :h3 + +[Syntax:] + +pair_style style arg :pre + +style = {local/density} +arg = name of file containing tabulated values of local density and the potential :ul + +[Examples:] + +pair_style local/density benzene_water.localdensity.table :pre + +pair_style hybrid/overlay table spline 500 local/density +pair_coeff * * local/density benzene_water.localdensity.table :pre + +[Description:] + +The local density (LD) potential is a mean-field manybody potential, and, in some +sense,a generalization of embedded atom models (EAM). The name "local density +potential" arises from the fact that it assigns an energy to an atom depending +on the number of neighboring atoms of given type around it within a predefined +spherical volume (i.e., within a cutoff). The bottom-up coarse-graining (CG) +literature suggests that such potentials can be widely useful in capturing +effective multibody forces in a computationally efficient manner so as to +improve the quality of CG models of implicit solvation"(Sanyal1)"_#Sanyal1 and +phase-segregation in liquid mixtures"(Sanyal2)"_#Sanyal2, and provide guidelines +to determine the extent of manybody correlations present in a CG +model."(Rosenberger)"_#Rosenberger The LD potential in LAMMPS is primarily +intended to be used as a corrective potential over traditional pair potentials +in bottom-up CG models, i.e., as a hybrid pair style with +other explicit pair interaction terms (e.g., table spline, Lennard Jones, etc.). +Because the LD potential is not a pair potential per se, it is implemented +simply as a single auxiliary file with all specifications that will be read +upon initialization. + +NOTE: Thus when used as the only interaction in the system, there is no +corresponding pair_coeff command and when used with other pair styles using the +hybrid/overlay option, the corresponding pair_coeff command must be supplied +* * as placeholders for the atom types. + +:line + +[System with a single CG atom type:] + +A system of a single atom type (e.g., LJ argon) with a single local density (LD) +potential would have an energy given by: + +:c,image(Eqs/pair_local_density_energy.jpg) + +where rho_i is the LD at atom i and F(rho) is similar in spirit to the +embedding function used in EAM potentials. The LD at atom i is given by the sum + +:c,image(Eqs/pair_local_density_ld.jpg) + +where phi is an indicator function that is one at r=0 and zero beyond a cutoff +distance R2. The choice of the functional form of phi is somewhat arbitrary, +but the following piecewise cubic function has proven sufficiently general: +"(Sanyal1)"_#Sanyal1, "(Sanyal2)"_#Sanyal2 "(Rosenberger)"_#Rosenberger + +:c,image(Eqs/pair_local_density_indicator_func.jpg) + +The constants {c} are chosen so that the indicator function smoothly +interpolates between 1 and 0 between the distances R1 and R2, which are +called the inner and outer cutoffs, respectively. Thus phi satisfies +phi(R1) = 1, phi(R2) = dphi/dr @ (r=R1) = dphi/dr @ (r=R2) = 0. The embedding +function F(rho) may or may not have a closed-form expression. To maintain +generality, it is practically represented with a spline-interpolated table +over a predetermined range of rho. Outside of that range it simply adopts zero +values at the endpoints. + +It can be shown that the total force between two atoms due to the LD potential +takes the form of a pair force, which motivates its designation as a LAMMPS +pair style. Please see "(Sanyal1)"_#Sanyal1 for details of the derivation. + +:line + +[Systems with arbitrary numbers of atom types:] + +The potential is easily generalized to systems involving multiple atom types: + +:c,image(Eqs/pair_local_density_energy_multi.jpg) + +with the LD expressed as + +:c,image(Eqs/pair_local_density_ld_multi.jpg) + +where alpha gives the type of atom i, beta the type of atom j, and the +coefficients a and b filter for atom types as specified by the user. a is +called the central atom filter as it determines to which atoms the +potential applies; a_alpha = 1 if the LD potential applies to atom type alpha +else zero. On the other hand, b is called the neighbor atom filter because it +specifies which atom types to use in the calculation of the LD; b_beta = 1 if +atom type beta contributes to the LD and zero otherwise. + +NOTE: Note that the potentials need not be symmetric with respect to atom types, +which is the reason for two distinct sets of coefficients a and b. An atom type +may contribute to the LD but not the potential, or to the potential but not the +LD. Such decisions are made by the user and should (ideally) be motivated on +physical grounds for the problem at hand. + +:line + +[General form for implementation in LAMMPS:] + +Of course, a system with many atom types may have many different possible LD +potentials, each with their own atom type filters, cutoffs, and embedding +functions. The most general form of this potential as implemented in the +pair_style local/density is: + +:c,image(Eqs/pair_local_density_energy_implement.jpg) + +where, k is an index that spans the (arbitrary) number of applied LD potentials +N_LD. Each LD is calculated as before with: + +:c,image(Eqs/pair_local_density_ld_implement.jpg) + +The superscript on the indicator function phi simply indicates that it is +associated with specific values of the cutoff distances R1(k) and R2(k). In +summary, there may be N_LD distinct LD potentials. With each potential type (k), +one must specify: + +the inner and outer cutoffs as R1 and R2 +the central type filter a(k), where k = 1,2,...N_LD +the neighbor type filter b(k), where k = 1,2,...N_LD +the LD potential function F(k)(rho), typically as a table that is later spline-interpolated :ul + +:line + +[Tabulated input file format:] + +Line 1: comment or blank (ignored) +Line 2: comment or blank (ignored) +Line 3: N_LD N_rho (# of LD potentials and # of tabulated values, single space separated) +Line 4: blank (ignored) +Line 5: R1(k) R2(k) (lower and upper cutoffs, single space separated) +Line 6: central-types (central atom types, single space separated) +Line 7: neighbor-types (neighbor atom types single space separated) +Line 8: rho_min rho_max drho (min, max and diff. in tabulated rho values, single space separated) +Line 9: F(k)(rho_min + 0.drho) +Line 10: F(k)(rho_min + 1.drho) +Line 11: F(k)(rho_min + 2.drho) +... +Line 9+N_rho: F(k)(rho_min + N_rho . drho) +Line 10+N_rho: blank (ignored) :pre + +Block 2 :pre + +Block 3 :pre + +Block N_LD :pre + +Lines 5 to 9+N_rho constitute the first block. Thus the input file is separated +(by blank lines) into N_LD blocks each representing a separate LD potential and +each specifying its own upper and lower cutoffs, central and neighbor atoms, +and potential. In general, blank lines anywhere are ignored. + +:line + +[Mixing, shift, table, tail correction, restart, info]: +This pair style does not support automatic mixing. For atom type pairs alpha, +beta and alpha != beta, even if LD potentials of type (alpha, alpha) and +(beta, beta) are provided, you will need to explicitly provide LD potential +types (alpha, beta) and (beta, alpha) if need be (Here, the notation (alpha, +beta) means that alpha is the central atom to which the LD potential is applied +and beta is the neighbor atom which contributes to the LD potential on alpha). + +This pair style does not support the "pair_modify"_pair_modify.html +shift, table, and tail options. + +The local/density pair style does not write its information to "binary restart +files"_restart.html, since it is stored in tabulated potential files. +Thus, you need to re-specify the pair_style and pair_coeff commands in +an input script that reads a restart file. + +:line + +[Restrictions:] + +The local/density pair style is a part of the USER-MISC package. It is only +enabled if LAMMPS was built with that package. See the "Build +package"_Build_package.html doc page for more info. + +[Related commands:] + +"pair_coeff"_pair_coeff.html + +[Default:] none + +:line + + +:link(Sanyal1) +[(Sanyal1)] Sanyal and Shell, Journal of Chemical Physics, 2016, 145 (3), 034109. +:link(Sanyal2) +[(Sanyal2)] Sanyal and Shell, Journal of Physical Chemistry B, 122 (21), 5678-5693. + +:link(Rosenberger) +[(Rosenberger)] Rosenberger, Sanyal, Shell and van der Vegt, Journal of Chemical Physics, 2019, 151 (4), 044111. diff --git a/doc/src/pair_meamc.txt b/doc/src/pair_meamc.txt index 80f69b1a4622387b9a30e2eb691472470ac61a84..7c42e9d2f25086b509df758aeb1e50be2d342038 100644 --- a/doc/src/pair_meamc.txt +++ b/doc/src/pair_meamc.txt @@ -147,7 +147,8 @@ asub = "A" parameter for MEAM (see e.g. "(Baskes)"_#Baskes) :pre The alpha, b0, b1, b2, b3, t0, t1, t2, t3 parameters correspond to the standard MEAM parameters in the literature "(Baskes)"_#Baskes (the b -parameters are the standard beta parameters). The rozero parameter is +parameters are the standard beta parameters). Note that only parameters +normalized to t0 = 1.0 are supported. The rozero parameter is an element-dependent density scaling that weights the reference background density (see e.g. equation 4.5 in "(Gullet)"_#Gullet) and is typically 1.0 for single-element systems. The ibar parameter diff --git a/doc/src/pair_mm3_switch3_coulgauss.txt b/doc/src/pair_mm3_switch3_coulgauss.txt index 3e0e24150e2c1e2a8f11ee8eb085599797ebfc1c..86e6a0d1d986d77785547be99cd5e09b73374f6c 100644 --- a/doc/src/pair_mm3_switch3_coulgauss.txt +++ b/doc/src/pair_mm3_switch3_coulgauss.txt @@ -68,7 +68,7 @@ gamma (distance) :ul [Mixing, shift, table, tail correction, restart, rRESPA info]: -Mixing rules are fixed for this style as defined above. +Mixing rules are fixed for this style as defined above. Shifting the potential energy is not necessary because the switching function ensures that the potential is zero at the cut-off. diff --git a/doc/src/pair_oxdna.txt b/doc/src/pair_oxdna.txt index b63b5371cf461a85ac9b2c15aaf4ffd34bbe0e79..dfcd93c9a8dd6269c5adc5d91b43ce3187fb873f 100644 --- a/doc/src/pair_oxdna.txt +++ b/doc/src/pair_oxdna.txt @@ -23,9 +23,11 @@ style1 = {hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxs style2 = {oxdna/excv} or {oxdna/stk} or {oxdna/hbond} or {oxdna/xstk} or {oxdna/coaxstk} args = list of arguments for these particular styles :ul - {oxdna/stk} args = seq T 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 + {oxdna/stk} args = seq T xi kappa 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 seq = seqav (for average sequence stacking strength) or seqdep (for sequence-dependent stacking strength) T = temperature (oxDNA units, 0.1 = 300 K) + xi = temperature-independent coefficient in stacking strength + kappa = coefficient of linear temperature dependence in stacking strength {oxdna/hbond} args = seq eps 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 seq = seqav (for average sequence base-pairing strength) or seqdep (for sequence-dependent base-pairing strength) eps = 1.077 (between base pairs A-T and C-G) or 0 (all other pairs) :pre @@ -34,7 +36,7 @@ args = list of arguments for these particular styles :ul pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk pair_coeff * * oxdna/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 -pair_coeff * * oxdna/stk seqdep 0.1 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna/stk seqdep 0.1 1.3448 2.6568 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 pair_coeff * * oxdna/hbond seqdep 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 pair_coeff 1 4 oxdna/hbond seqdep 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 pair_coeff 2 3 oxdna/hbond seqdep 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 @@ -62,7 +64,7 @@ NOTE: These pair styles have to be used together with the related oxDNA bond sty {oxdna/fene} for the connectivity of the phosphate backbone (see also documentation of "bond_style oxdna/fene"_bond_oxdna.html). Most of the coefficients in the above example have to be kept fixed and cannot be changed without reparameterizing the entire model. -Exceptions are the first and second coefficient after {oxdna/stk} (seq=seqdep and T=0.1 in the above example) +Exceptions are the first four coefficients after {oxdna/stk} (seq=seqdep, T=0.1, xi=1.3448 and kappa=2.6568 in the above example) and the first coefficient after {oxdna/hbond} (seq=seqdep in the above example). When using a Langevin thermostat, e.g. through "fix langevin"_fix_langevin.html or "fix nve/dotc/langevin"_fix_nve_dotc_langevin.html diff --git a/doc/src/pair_oxdna2.txt b/doc/src/pair_oxdna2.txt index f2963f7b17327cdd5922d410fd1d9c4ccd9ac7f9..35e59ac9f5acae08119baea93835e526ce11bbfc 100644 --- a/doc/src/pair_oxdna2.txt +++ b/doc/src/pair_oxdna2.txt @@ -24,10 +24,12 @@ style1 = {hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/ style2 = {oxdna2/excv} or {oxdna2/stk} or {oxdna2/hbond} or {oxdna2/xstk} or {oxdna2/coaxstk} or {oxdna2/dh} args = list of arguments for these particular styles :ul - {oxdna2/stk} args = seq T 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 + {oxdna2/stk} args = seq T xi kappa 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 seq = seqav (for average sequence stacking strength) or seqdep (for sequence-dependent stacking strength) T = temperature (oxDNA units, 0.1 = 300 K) - {oxdna/hbond} args = seq eps 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 + xi = temperature-independent coefficient in stacking strength + kappa = coefficient of linear temperature dependence in stacking strength + {oxdna2/hbond} args = seq eps 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 seq = seqav (for average sequence base-pairing strength) or seqdep (for sequence-dependent base-pairing strength) eps = 1.0678 (between base pairs A-T and C-G) or 0 (all other pairs) {oxdna2/dh} args = T rhos qeff @@ -39,7 +41,7 @@ args = list of arguments for these particular styles :ul pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh pair_coeff * * oxdna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 -pair_coeff * * oxdna2/stk seqdep 0.1 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/stk seqdep 0.1 1.3523 2.6717 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 pair_coeff * * oxdna2/hbond seqdep 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 pair_coeff 1 4 oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 pair_coeff 2 3 oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 @@ -68,8 +70,8 @@ NOTE: These pair styles have to be used together with the related oxDNA2 bond st {oxdna2/fene} for the connectivity of the phosphate backbone (see also documentation of "bond_style oxdna2/fene"_bond_oxdna.html). Most of the coefficients in the above example have to be kept fixed and cannot be changed without reparameterizing the entire model. -Exceptions are the first and the second coefficient after {oxdna2/stk} (seq=seqdep and T=0.1 in the above example), -the first coefficient after {oxdna/hbond} (seq=seqdep in the above example) and the three coefficients +Exceptions are the first four coefficients after {oxdna2/stk} (seq=seqdep, T=0.1, xi=1.3523 and kappa=2.6717 in the above example), +the first coefficient after {oxdna2/hbond} (seq=seqdep in the above example) and the three coefficients after {oxdna2/dh} (T=0.1, rhos=1.0, qeff=0.815 in the above example). When using a Langevin thermostat e.g. through "fix langevin"_fix_langevin.html or "fix nve/dotc/langevin"_fix_nve_dotc_langevin.html the temperature coefficients have to be matched to the one used in the fix. diff --git a/doc/src/pair_snap.txt b/doc/src/pair_snap.txt index 1fba74a188b6424d2a50b86d83bb52afd7b49bb8..37d1a1ed18a3d5c49faf6f79f3672129e4160ba5 100644 --- a/doc/src/pair_snap.txt +++ b/doc/src/pair_snap.txt @@ -50,7 +50,7 @@ the SNAP potential files themselves. Only a single pair_coeff command is used with the {snap} style which specifies a SNAP coefficient file followed by a SNAP parameter file and then N additional arguments specifying the mapping of SNAP -elements to LAMMPS atom types, where N is the number of +elements to LAMMPS atom types, where N is the number of LAMMPS atom types: SNAP coefficient file @@ -79,7 +79,7 @@ The name of the SNAP coefficient file usually ends in the ".snapcoeff" extension. It may contain coefficients for many SNAP elements. The only requirement is that it contain at least those element names appearing in the -LAMMPS mapping list. +LAMMPS mapping list. The name of the SNAP parameter file usually ends in the ".snapparam" extension. It contains a small number of parameters that define the overall form of the SNAP potential. diff --git a/doc/src/pair_spin_dipole.txt b/doc/src/pair_spin_dipole.txt index 0d6471e07fc26bd961ed05ff0b93d74d7cb2be54..d903a3f07d95646e3a5e9efed9a2fb6e86789f93 100644 --- a/doc/src/pair_spin_dipole.txt +++ b/doc/src/pair_spin_dipole.txt @@ -11,7 +11,7 @@ pair_style spin/dipole/long command :h3 [Syntax:] -pair_style spin/dipole/cut cutoff +pair_style spin/dipole/cut cutoff pair_style spin/dipole/long cutoff :pre cutoff = global cutoff for magnetic dipole energy and forces @@ -21,7 +21,7 @@ cutoff = global cutoff for magnetic dipole energy and forces [Examples:] pair_style spin/dipole/cut 10.0 -pair_coeff * * 10.0 +pair_coeff * * 10.0 pair_coeff 2 3 8.0 :pre pair_style spin/dipole/long 9.0 @@ -32,24 +32,24 @@ pair_coeff 2 3 1.0 1.0 2.5 4.0 :pre [Description:] Style {spin/dipole/cut} computes a short-range dipole-dipole -interaction between pairs of magnetic particles that each -have a magnetic spin. +interaction between pairs of magnetic particles that each +have a magnetic spin. The magnetic dipole-dipole interactions are computed by the -following formulas for the magnetic energy, magnetic precession +following formulas for the magnetic energy, magnetic precession vector omega and mechanical force between particles I and J. :c,image(Eqs/pair_spin_dipole.jpg) -where si and sj are the spin on two magnetic particles, -r is their separation distance, and the vector e = (Ri - Rj)/|Ri - Rj| -is the direction vector between the two particles. +where si and sj are the spin on two magnetic particles, +r is their separation distance, and the vector e = (Ri - Rj)/|Ri - Rj| +is the direction vector between the two particles. Style {spin/dipole/long} computes long-range magnetic dipole-dipole interaction. A "kspace_style"_kspace_style.html must be defined to -use this pair style. Currently, "kspace_style +use this pair style. Currently, "kspace_style ewald/dipole/spin"_kspace_style.html and "kspace_style -pppm/dipole/spin"_kspace_style.html support long-range magnetic +pppm/dipole/spin"_kspace_style.html support long-range magnetic dipole-dipole interactions. :line @@ -68,8 +68,8 @@ to be specified in an input script that reads a restart file. [Restrictions:] The {spin/dipole/cut} and {spin/dipole/long} styles are part of -the SPIN package. They are only enabled if LAMMPS was built with that -package. See the "Build package"_Build_package.html doc page for more +the SPIN package. They are only enabled if LAMMPS was built with that +package. See the "Build package"_Build_package.html doc page for more info. Using dipole/spin pair styles with {electron} "units"_units.html is not diff --git a/doc/src/pair_spin_dmi.txt b/doc/src/pair_spin_dmi.txt index 9ddff8a8dc850dbd5267a7229bee5878641cf159..cca20d1136870df6b882da9c4145b32c0352d230 100644 --- a/doc/src/pair_spin_dmi.txt +++ b/doc/src/pair_spin_dmi.txt @@ -15,11 +15,11 @@ pair_style spin/dmi cutoff :pre cutoff = global cutoff pair (distance in metal units) :ulb,l :ule - + [Examples:] pair_style spin/dmi 4.0 -pair_coeff * * dmi 2.6 0.001 1.0 0.0 0.0 +pair_coeff * * dmi 2.6 0.001 1.0 0.0 0.0 pair_coeff 1 2 dmi 4.0 0.00109 0.0 0.0 1.0 :pre [Description:] diff --git a/doc/src/pair_spin_neel.txt b/doc/src/pair_spin_neel.txt index 009ef7947d422b5e73ce0c56e47841530f338897..b255f23a09e8833dfd67df0b7b37c9e33135ff89 100644 --- a/doc/src/pair_spin_neel.txt +++ b/doc/src/pair_spin_neel.txt @@ -15,7 +15,7 @@ pair_style spin/neel cutoff :pre cutoff = global cutoff pair (distance in metal units) :ulb,l :ule - + [Examples:] pair_style spin/neel 4.0 diff --git a/doc/src/pair_style.txt b/doc/src/pair_style.txt index 8a35e5a46787853e890dce48e4fa439e9eb9b4d3..7ba982cd2dc05857cb1cf8672a1ae98f9b9c0092 100644 --- a/doc/src/pair_style.txt +++ b/doc/src/pair_style.txt @@ -129,6 +129,7 @@ accelerated styles exist. "colloid"_pair_colloid.html - integrated colloidal potential "comb"_pair_comb.html - charge-optimized many-body (COMB) potential "comb3"_pair_comb.html - charge-optimized many-body (COMB3) potential +"cosine/squared"_pair_cosine_squared.html - Cooke-Kremer-Deserno membrane model potential "coul/cut"_pair_coul.html - cutoff Coulombic potential "coul/cut/soft"_pair_fep_soft.html - Coulombic potential with a soft core "coul/debye"_pair_coul.html - cutoff Coulombic potential with Debye screening @@ -227,6 +228,7 @@ accelerated styles exist. "lj/smooth/linear"_pair_lj_smooth_linear.html - linear smoothed LJ potential "lj/switch3/coulgauss"_pair_lj_switch3_coulgauss - smoothed LJ vdW potential with Gaussian electrostatics "lj96/cut"_pair_lj96.html - Lennard-Jones 9/6 potential +"local/density"_pair_local_density.html - generalized basic local density potential "lubricate"_pair_lubricate.html - hydrodynamic lubrication forces "lubricate/poly"_pair_lubricate.html - hydrodynamic lubrication forces with polydispersity "lubricateU"_pair_lubricateU.html - hydrodynamic lubrication forces for Fast Lubrication Dynamics diff --git a/doc/src/pairs.txt b/doc/src/pairs.txt index 2f63f18bade736167a56a1a7c44d5bd65cd551c2..1f8f130e48d429feca355647902e16d28ec27437 100644 --- a/doc/src/pairs.txt +++ b/doc/src/pairs.txt @@ -24,6 +24,7 @@ Pair Styles :h1 pair_class2 pair_colloid pair_comb + pair_cosine_squared pair_coul pair_coul_diel pair_coul_shield @@ -65,6 +66,7 @@ Pair Styles :h1 pair_lj_smooth pair_lj_smooth_linear pair_lj_switch3_coulgauss + pair_local_density pair_lubricate pair_lubricateU pair_mdf diff --git a/doc/src/read_data.txt b/doc/src/read_data.txt index 62112ea886929be9864e40d37d33e1902e960032..5fb91ba797eb85e17c728f923b9b9a4fdedb3678 100644 --- a/doc/src/read_data.txt +++ b/doc/src/read_data.txt @@ -565,6 +565,7 @@ molecular: atom-ID molecule-ID atom-type x y z peri: atom-ID atom-type volume density x y z smd: atom-ID atom-type molecule volume mass kernel-radius contact-radius x y z sphere: atom-ID atom-type diameter density x y z +spin: atom-ID atom-type sp x y z spx spy spz template: atom-ID molecule-ID template-index template-atom atom-type x y z tri: atom-ID molecule-ID atom-type triangleflag density x y z wavepacket: atom-ID atom-type charge spin eradius etag cs_re cs_im x y z @@ -595,6 +596,8 @@ mux,muy,muz = components of dipole moment of atom (dipole units) q = charge on atom (charge units) rho = density (need units) for SPH particles spin = electron spin (+1/-1), 0 = nuclei, 2 = fixed-core, 3 = pseudo-cores (i.e. ECP) +sp = norm of magnetic spin of atom (in number of Bohr magnetons) +spx,spy,spz = components of magnetic spin of atom (adim normalized vector) template-atom = which atom within a template molecule the atom is template-index = which molecule within the molecule template the atom is part of theta = internal temperature of a DPD particle diff --git a/doc/src/replicate.txt b/doc/src/replicate.txt index 79a481746ec8843b20d567a67b1c71a2a234e797..50e6e4c6d278d0ef49e83dcee9933cc47221110e 100644 --- a/doc/src/replicate.txt +++ b/doc/src/replicate.txt @@ -14,7 +14,8 @@ replicate nx ny nz {keyword} :pre nx,ny,nz = replication factors in each dimension :ulb optional {keyword} = {bbox} :l - {bbox} = only check atoms in replicas that overlap with a processor's sub-domain :ule + {bbox} = only check atoms in replicas that overlap with a processor's sub-domain :pre +:ule [Examples:] @@ -45,11 +46,13 @@ file that crosses a periodic boundary should be between two atoms with image flags that differ by 1. This will allow the bond to be unwrapped appropriately. -The optional keyword {bbox} uses a bounding box to only check atoms -in replicas that overlap with a processor's sub-domain when assigning -atoms to processors, and thus can result in substantial speedups for -calculations using a large number of processors. It does require -temporarily using more memory. +The optional keyword {bbox} uses a bounding box to only check atoms in +replicas that overlap with a processor's sub-domain when assigning +atoms to processors. It typically results in a substantial speedup +when using the replicate command on a large number of processors. It +does require temporary use of more memory, specifically that each +processor can store all atoms in the entire system before it is +replicated. [Restrictions:] diff --git a/doc/src/temper.txt b/doc/src/temper.txt index edd578fbc93449e4d3eb3e0c4fb15dad6bad507f..6a61dfa6dd7f91946df8274b91645ca619098af3 100644 --- a/doc/src/temper.txt +++ b/doc/src/temper.txt @@ -110,7 +110,13 @@ the information from the log.lammps file. E.g. you could produce one dump file with snapshots at 300K (from all replicas), another with snapshots at 310K, etc. Note that these new dump files will not contain "continuous trajectories" for individual atoms, because two -successive snapshots (in time) may be from different replicas. +successive snapshots (in time) may be from different replicas. The +reorder_remd_traj python script can do the reordering for you +(and additionally also calculated configurational log-weights of +trajectory snapshots in the canonical ensemble). The script can be found +in the tools/replica directory while instructions on how to use it is +available in doc/Tools (in brief) and as a README file in tools/replica +(in detail). The last argument {index} in the temper command is optional and is used when restarting a tempering run from a set of restart files (one diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/static/css/theme.css b/doc/utils/sphinx-config/_themes/lammps_theme/static/css/theme.css index 58c5bec697626d7b2775613ff76d559d9198a7cc..5e0d43b1285de1932a545f0b1dd40b21dafc4e21 100644 --- a/doc/utils/sphinx-config/_themes/lammps_theme/static/css/theme.css +++ b/doc/utils/sphinx-config/_themes/lammps_theme/static/css/theme.css @@ -5092,4 +5092,17 @@ span[id*='MathJax-Span'] { src: local("Roboto Slab Bold"), local("RobotoSlab-Bold"), url(../fonts/RobotoSlab-Bold.ttf) format("truetype"); } +.codeblock, pre.literal-block, .rst-content .literal-block, .rst-content pre.literal-block, div[class^='highlight'] { + font-size: 12px; + line-height: 1.5; + display: block; + overflow: auto; + color: #404040; + padding: 12px 12px; +} + +.codeblock,div[class^='highlight'] { + padding: 0; +} + /*# sourceMappingURL=theme.css.map */ diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index 9a46983539f38c0f76e5ba71844b5925a54e6f61..1f6e544ddb02bfca5648ad934dbbaf35bdbd9e5d 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -20,6 +20,7 @@ acolor acos Acta actinide +acylindricity addforce Addington addtorque @@ -44,6 +45,7 @@ Aidan aij airebo Aj +ajs ajaramil akohlmey Aktulga @@ -98,6 +100,7 @@ antisymmetry anton Antonelli api +Apoorva Appl Apu arccos @@ -113,6 +116,7 @@ askoose asphere ASPHERE aspherical +asphericity Asq assignee Asta @@ -301,6 +305,7 @@ Cavium Cawkwell cbecker ccache +ccachepiecewise ccmake ccNspecies CCu @@ -354,6 +359,7 @@ Cii Cij cis civ +CKD Clang clearstore Cleary @@ -419,6 +425,7 @@ coreshell cornflowerblue cornsilk corotate +corotation corotational correlator cosineshifted @@ -481,6 +488,7 @@ cvff cwiggle cygwin Cygwin +cylindrically Cyrot cyrstals Daivis @@ -518,6 +526,7 @@ Dcut de dE De +decorrelation debye Debye Decius @@ -526,6 +535,7 @@ decrementing deeppink deepskyblue defgrad +defn deformable del deleteIDs @@ -574,6 +584,7 @@ Dihedrals dihydride Dij dimdim +dimensioned dimensionality dimgray dipolar @@ -603,6 +614,7 @@ Dobson Dodds dodgerblue dof +doi Donadio dotc Doty @@ -611,6 +623,7 @@ Doye dpd DPD dpdTheta +dphi DPhil dr dR @@ -754,6 +767,7 @@ equilibrating equilibration Equilibria equilization +Ercolessi eradius erate erc @@ -880,6 +894,7 @@ Fogarty Foiles fopenmp forestgreen +formatarg formulae Forschungszentrum Fortran @@ -1065,6 +1080,7 @@ Hilger histo histogrammed histogramming +hma hmaktulga hoc Hochbruck @@ -1321,6 +1337,8 @@ kmax Kmax Knizhnik knl +Kofke +kofke Kohlmeyer Kohn kokkos @@ -1514,6 +1532,7 @@ lz Maaravi Mackay Mackrodt +Macromolecules macroparticle Madura Magda @@ -1521,6 +1540,7 @@ Magdeburg magelec Maginn magneton +magnetons mainboard mainboards makefile @@ -1538,6 +1558,7 @@ Mandelli Manh manifoldforce Manolopoulos +manpages manybody MANYBODY Maras @@ -1618,6 +1639,7 @@ meso mesoparticle mesoscale mesoscopic +metadata metadynamics Metadynamics Methfessel @@ -1704,6 +1726,7 @@ Morteza Mosayebi Moseler Moskalev +Moustafa mov mpi MPI @@ -2023,7 +2046,6 @@ Otype Ouldridge outfile outmost -outpur outputss Ouyang overlayed @@ -2116,6 +2138,7 @@ picograms picosecond picoseconds pid +piecewise Pieniazek Pieter pimd @@ -2203,6 +2226,7 @@ PTM ptr pu purdue +Purohit pushstore pvar pw @@ -2217,6 +2241,7 @@ Py pydir pylammps PyLammps +pymbar pymodule pymol pypar @@ -2247,6 +2272,7 @@ qoffload qopenmp qoverride qtb +quadratically quadrupolar Quant quartic @@ -2256,6 +2282,7 @@ quati quatj quatk quatw +queryargs Queteschiner qw qx @@ -2285,6 +2312,7 @@ rcutfac rdc rdf RDideal +rdx README realtime reamin @@ -2301,6 +2329,7 @@ reinit relink relTol remappings +remd Ren Rendon reneighbor @@ -2311,6 +2340,8 @@ Rensselaer reparameterizing repo representable +Reproducibility +reproducibility repuls rescale rescaled @@ -2391,6 +2422,7 @@ Rodrigues Rohart Ronchetti Rosati +Rosenberger Rossky rosybrown rotationally @@ -2416,6 +2448,7 @@ Ryckaert Rycroft Rydbergs Rz +Sabry saddlebrown Sadigh saed @@ -2427,6 +2460,9 @@ Salles sandia Sandia sandybrown +Sanitizer +sanitizers +Sanyal sc scafacos SCAFACOS @@ -2451,6 +2487,7 @@ Scripta sdk sdpd SDPD +se seagreen Secor sectoring @@ -2544,6 +2581,7 @@ Snodin Sodani Soderlind solvated +solvation Sorensen soundspeed Souza @@ -2601,6 +2639,7 @@ Stoll stopstep Stouch Straatsma +Strachan Stratford Strathclyde Straub @@ -2628,6 +2667,7 @@ superset supersphere Supinski surfactants +Suter Sutmann svn sw @@ -2658,6 +2698,8 @@ Tajkhorshid Tamaskovics Tanaka tanh +tanmoy +Tanmoy Tartakovsky taskset taubi @@ -2689,6 +2731,7 @@ th Thakkar thb thei +Theodorou Theor thermalization thermalize @@ -2811,6 +2854,7 @@ txt typeI typeJ typeN +typeargs Tz Tzou ub @@ -2839,6 +2883,7 @@ undump uniaxial uniaxially unimodal +unitarg unitless Universite unix @@ -2897,6 +2942,7 @@ vectorial vectorization Vectorization vectorized +Vegt vel Verlag verlet @@ -2968,6 +3014,7 @@ Waltham wavepacket wB Wbody +wca webpage Weckner WeinanE diff --git a/examples/COUPLE/python/example.py b/examples/COUPLE/python/example.py new file mode 100644 index 0000000000000000000000000000000000000000..ea268fe1ca3fcc2d5b7a96702a3e51e5a424968f --- /dev/null +++ b/examples/COUPLE/python/example.py @@ -0,0 +1,36 @@ +# this example requires the LAMMPS Python package (lammps.py) to be installed +# and LAMMPS to be loadable as shared library in LD_LIBRARY_PATH + +import lammps + +def callback(caller, ntimestep, nlocal, tag, x, fext): + """ + This callback receives a caller object that was setup when registering the callback + + In addition to timestep and number of local atoms, the tag and x arrays are passed as + NumPy arrays. The fext array is a force array allocated for fix external, which + can be used to apply forces to all atoms. Simply update the value in the array, + it will be directly written into the LAMMPS C arrays + """ + print("Data passed by caller (optional)", caller) + print("Timestep:", ntimestep) + print("Number of Atoms:", nlocal) + print("Atom Tags:", tag) + print("Atom Positions:", x) + print("Force Additions:", fext) + fext.fill(1.0) + print("Force additions after update:", fext) + print("="*40) + +L = lammps.lammps() +L.file("in.fix_external") + +# you can pass an arbitrary Python object to the callback every time it is called +# this can be useful if you need more state information such as the LAMMPS ptr to +# make additional library calls +custom_object = ["Some data", L] + +L.set_fix_external_callback("2", callback, custom_object) +L.command("run 100") + + diff --git a/examples/COUPLE/python/in.fix_external b/examples/COUPLE/python/in.fix_external new file mode 100644 index 0000000000000000000000000000000000000000..f222717c1a4fa36bd2df16a04998218277169c36 --- /dev/null +++ b/examples/COUPLE/python/in.fix_external @@ -0,0 +1,23 @@ +# LAMMPS input for coupling LAMMPS with Python via fix external + +units metal +dimension 3 +atom_style atomic +atom_modify sort 0 0.0 + +lattice diamond 5.43 +region box block 0 1 0 1 0 1 +create_box 1 box +create_atoms 1 box +mass 1 28.08 + +velocity all create 300.0 87293 loop geom + +fix 1 all nve +fix 2 all external pf/callback 1 1 + +#dump 2 all image 25 image.*.jpg type type & +# axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 3 + +thermo 1 diff --git a/examples/README b/examples/README index dbfdb3363b159cb29787ba9197a6a67fc92ad058..68a2317ffc35d87baf45e7044bc371d6193fdb65 100644 --- a/examples/README +++ b/examples/README @@ -99,12 +99,12 @@ pour: pouring of granular particles into a 3d box, then chute flow prd: parallel replica dynamics of vacancy diffusion in bulk Si python: use of PYTHON package to invoke Python code from input script qeq: use of QEQ package for charge equilibration -reax: RDX and TATB models using the ReaxFF +reax: RDX and TATB and several other models using ReaxFF rigid: rigid bodies modeled as independent or coupled shear: sideways shear applied to 2d solid, with and without a void -snap: use of SNAP potential for Ta +snap: examples for using several bundled SNAP potentials srd: stochastic rotation dynamics (SRD) particles as solvent -snap: NVE dynamics for BCC tantalum crystal using SNAP potential +steinhardt: Steinhardt-Nelson Q_l and W_l parameters usng orientorder/atom streitz: Streitz-Mintmire potential for Al2O3 tad: temperature-accelerated dynamics of vacancy diffusion in bulk Si threebody: regression test input for a variety of manybody potentials diff --git a/examples/SPIN/bfo/in.spin.bfo b/examples/SPIN/bfo/in.spin.bfo index e3c88b0f0668a73073e72afd908dd647dc7ddbdc..2cd92001217a15e336b126a7614d221acbd66427 100644 --- a/examples/SPIN/bfo/in.spin.bfo +++ b/examples/SPIN/bfo/in.spin.bfo @@ -32,7 +32,7 @@ neigh_modify every 10 check yes delay 20 fix 1 all precession/spin anisotropy 0.0000033 0.0 0.0 1.0 fix 2 all langevin/spin 0.0 0.1 21 -fix 3 all nve/spin lattice no +fix 3 all nve/spin lattice frozen timestep 0.0002 diff --git a/examples/SPIN/cobalt_fcc/in.spin.cobalt_fcc b/examples/SPIN/cobalt_fcc/in.spin.cobalt_fcc index ea98eeba94184b614add63f49a76991a5d907da4..9193faa798b822c4c2c342fed90a43b2f680d11a 100644 --- a/examples/SPIN/cobalt_fcc/in.spin.cobalt_fcc +++ b/examples/SPIN/cobalt_fcc/in.spin.cobalt_fcc @@ -35,7 +35,7 @@ fix_modify 1 energy yes fix 2 all langevin/spin 0.0 0.0 21 -fix 3 all nve/spin lattice yes +fix 3 all nve/spin lattice moving timestep 0.0001 # compute and output options diff --git a/examples/SPIN/cobalt_hcp/in.spin.cobalt_hcp b/examples/SPIN/cobalt_hcp/in.spin.cobalt_hcp index 3f3483855368a19b10105471009c6bca7eb88e73..b9ede5f09cd722c15ba80eba72ff998cbd2d611d 100644 --- a/examples/SPIN/cobalt_hcp/in.spin.cobalt_hcp +++ b/examples/SPIN/cobalt_hcp/in.spin.cobalt_hcp @@ -37,7 +37,7 @@ neigh_modify every 10 check yes delay 20 fix 1 all precession/spin anisotropy 0.01 0.0 0.0 1.0 #fix 2 all langevin/spin 0.0 0.0 21 fix 2 all langevin/spin 0.0 0.1 21 -fix 3 all nve/spin lattice yes +fix 3 all nve/spin lattice moving timestep 0.0001 diff --git a/examples/SPIN/dipole_spin/in.spin.iron_dipole_cut b/examples/SPIN/dipole_spin/in.spin.iron_dipole_cut index a409fe05639b07780db98a5b3e7affae56ee505e..34f7fea0d3961c9af442f9224c0fdaa96a01b9db 100644 --- a/examples/SPIN/dipole_spin/in.spin.iron_dipole_cut +++ b/examples/SPIN/dipole_spin/in.spin.iron_dipole_cut @@ -33,7 +33,7 @@ fix 1 all precession/spin cubic 0.001 0.0005 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1 fix_modify 1 energy yes fix 2 all langevin/spin 0.0 0.0 21 -fix 3 all nve/spin lattice yes +fix 3 all nve/spin lattice moving timestep 0.0001 # compute and output options diff --git a/examples/SPIN/dipole_spin/in.spin.iron_dipole_ewald b/examples/SPIN/dipole_spin/in.spin.iron_dipole_ewald index 58b44b55fe0362a826ab7fccf1796f6403205026..f694bc5ddcead8a83879fefa2bc5a980d68d7369 100644 --- a/examples/SPIN/dipole_spin/in.spin.iron_dipole_ewald +++ b/examples/SPIN/dipole_spin/in.spin.iron_dipole_ewald @@ -35,7 +35,7 @@ fix 1 all precession/spin cubic 0.001 0.0005 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1 fix_modify 1 energy yes fix 2 all langevin/spin 0.0 0.0 21 -fix 3 all nve/spin lattice yes +fix 3 all nve/spin lattice moving timestep 0.0001 # compute and output options diff --git a/examples/SPIN/dipole_spin/in.spin.iron_dipole_pppm b/examples/SPIN/dipole_spin/in.spin.iron_dipole_pppm index 28d7e4a4bc0bdac60778aba65e4833c5af4af917..4175038ade539d06f4d37945f234cefd7e673bfb 100644 --- a/examples/SPIN/dipole_spin/in.spin.iron_dipole_pppm +++ b/examples/SPIN/dipole_spin/in.spin.iron_dipole_pppm @@ -36,7 +36,7 @@ fix 1 all precession/spin cubic 0.001 0.0005 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1 fix_modify 1 energy yes fix 2 all langevin/spin 0.0 0.0 21 -fix 3 all nve/spin lattice yes +fix 3 all nve/spin lattice moving timestep 0.0001 # compute and output options diff --git a/examples/SPIN/iron/in.spin.iron b/examples/SPIN/iron/in.spin.iron index bb1b0e1b4d4305d9fcb1c4d5eca4d86b4ba5efae..3468575493b280317d288cb0e8ddef132371cc1e 100644 --- a/examples/SPIN/iron/in.spin.iron +++ b/examples/SPIN/iron/in.spin.iron @@ -33,7 +33,7 @@ neigh_modify every 10 check yes delay 20 fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 fix 2 all langevin/spin 0.0 0.0 21 -fix 3 all nve/spin lattice yes +fix 3 all nve/spin lattice moving timestep 0.0001 # compute and output options diff --git a/examples/SPIN/iron/in.spin.iron_cubic b/examples/SPIN/iron/in.spin.iron_cubic index d4703a2959179a52699aa86ae6eed9d3d1351ca1..859d9df0fab2b70fc9ce8a3c4ac9f5ce69776a25 100644 --- a/examples/SPIN/iron/in.spin.iron_cubic +++ b/examples/SPIN/iron/in.spin.iron_cubic @@ -31,7 +31,7 @@ fix 1 all precession/spin cubic 0.001 0.0005 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1 fix_modify 1 energy yes fix 2 all langevin/spin 0.0 0.0 21 -fix 3 all nve/spin lattice yes +fix 3 all nve/spin lattice moving timestep 0.0001 # compute and output options diff --git a/examples/SPIN/nickel/in.spin.nickel b/examples/SPIN/nickel/in.spin.nickel index 0ed2fac410d43cbdb87b464616383f3c9825bc24..caa1c940aed014b5193d112ef0755c5cc25f6f54 100644 --- a/examples/SPIN/nickel/in.spin.nickel +++ b/examples/SPIN/nickel/in.spin.nickel @@ -33,7 +33,7 @@ neigh_modify every 10 check yes delay 20 fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 fix 2 all langevin/spin 0.0 0.0 21 -fix 3 all nve/spin lattice yes +fix 3 all nve/spin lattice moving timestep 0.0001 # compute and output options diff --git a/examples/SPIN/nickel/in.spin.nickel_cubic b/examples/SPIN/nickel/in.spin.nickel_cubic index 3c97b284ae88d2d5b9e8a1eadbbf9cb487cde692..76ea23689af83a1fbee24a840f4dc8dabf386ac3 100644 --- a/examples/SPIN/nickel/in.spin.nickel_cubic +++ b/examples/SPIN/nickel/in.spin.nickel_cubic @@ -35,7 +35,7 @@ fix 1 all precession/spin cubic -0.0001 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1. fix_modify 1 energy yes fix 2 all langevin/spin 0.0 0.0 21 -fix 3 all nve/spin lattice yes +fix 3 all nve/spin lattice moving timestep 0.0001 # compute and output options diff --git a/examples/SPIN/read_restart/in.spin.read_data b/examples/SPIN/read_restart/in.spin.read_data index a4504216990d1850bd2ef65eb9e769a6c1613f9d..e788ecf67eff4657a0cc7270178fd4fd59b0fddf 100644 --- a/examples/SPIN/read_restart/in.spin.read_data +++ b/examples/SPIN/read_restart/in.spin.read_data @@ -20,7 +20,7 @@ neigh_modify every 1 check no delay 0 fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 fix 2 all langevin/spin 0.0 0.0 21 -fix 3 all nve/spin lattice yes +fix 3 all nve/spin lattice moving timestep 0.0001 # define outputs and computes diff --git a/examples/SPIN/read_restart/in.spin.restart b/examples/SPIN/read_restart/in.spin.restart index 39157fdac42f8104a2c37bd4eff125925a43b158..ccce25b2544a664875c98ac4e1db1e666fe1eb49 100644 --- a/examples/SPIN/read_restart/in.spin.restart +++ b/examples/SPIN/read_restart/in.spin.restart @@ -24,7 +24,7 @@ neigh_modify every 1 check no delay 0 fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 fix 2 all langevin/spin 0.0 0.0 21 -fix 3 all nve/spin lattice yes +fix 3 all nve/spin lattice moving timestep 0.0001 # define outputs diff --git a/examples/SPIN/read_restart/in.spin.write_restart b/examples/SPIN/read_restart/in.spin.write_restart index 42f07fd316b61bb1989b4affa85007a85be6c13c..c1271010937f37f2051240e4055b831657ef2987 100644 --- a/examples/SPIN/read_restart/in.spin.write_restart +++ b/examples/SPIN/read_restart/in.spin.write_restart @@ -29,7 +29,7 @@ neigh_modify every 10 check yes delay 20 fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 fix 2 all langevin/spin 100.0 0.01 21 -fix 3 all nve/spin lattice no +fix 3 all nve/spin lattice frozen timestep 0.0001 # compute and output options diff --git a/examples/SPIN/setforce_spin/in.spinmin.setforce b/examples/SPIN/setforce_spin/in.spinmin.setforce index 10d4df66edd8968e79d831ad5bc4cd2a05a54232..822768e0efadb2e91246b3a72fa5bc66743ef101 100644 --- a/examples/SPIN/setforce_spin/in.spinmin.setforce +++ b/examples/SPIN/setforce_spin/in.spinmin.setforce @@ -35,7 +35,7 @@ fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 anisotropy 5e-05 0.0 0.0 1.0 fix_modify 1 energy yes fix 2 fixed_spin setforce/spin 0.0 0.0 0.0 fix 3 all langevin/spin 0.0 0.1 21 -fix 4 all nve/spin lattice no +fix 4 all nve/spin lattice frozen timestep 0.0001 diff --git a/examples/USER/cgdna/README b/examples/USER/cgdna/README index 7b054186612682341014c8dd7eccacd230b983da..8a9dc443592561670407254c7ae8a548342fcf52 100644 --- a/examples/USER/cgdna/README +++ b/examples/USER/cgdna/README @@ -22,6 +22,17 @@ A - C - G - T - A - C - G - T | | | | | | | | T - G - C - A T - G - C - A +/examples/duplex3: +This is basically the duplex1 run with sequence-dependent stacking +and hydrogen-bonding strengths enabled and both nucleotide mass and +moment of inertia set to the value of the standalone implementation +of oxDNA (M = I = 1). To achieve this, the masses can be set directly +in the input and data file, whereas the moment of inertia is set via +the diameter of the ellipsoid in the data file and has a value of 3.16227766. +The change of mass and moment of inertia allows direct comparision of +e.g. trajectory data, energies or time-dependent observables on a per-timestep +basis until numerical noise causes deviations at later simulation times. + /util: This directory contains a simple python setup tool which creates single straight or helical DNA strands, DNA duplexes or arrays of DNA diff --git a/examples/USER/cgdna/examples/oxDNA/duplex1/data.duplex1 b/examples/USER/cgdna/examples/oxDNA/duplex1/data.duplex1 index 6aee3233dd945f271a8d24197392c3e689f98230..0ef671c603beb1703198819cf48619e86bdf6a2f 100644 --- a/examples/USER/cgdna/examples/oxDNA/duplex1/data.duplex1 +++ b/examples/USER/cgdna/examples/oxDNA/duplex1/data.duplex1 @@ -32,7 +32,7 @@ Atoms 9 3 4.860249842674775e-01 3.518234140414733e-01 3.897628551303121e-01 2 1 1 10 4 5.999999999999996e-01 -1.332267629550188e-16 -1.110223024625157e-16 2 1 1 -# Atom-ID, translational, rotational velocity +# Atom-ID, translational velocity, angular momentum Velocities 1 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 diff --git a/examples/USER/cgdna/examples/oxDNA/duplex1/in.duplex1 b/examples/USER/cgdna/examples/oxDNA/duplex1/in.duplex1 index 648531273156fdb70329d1f9e9a25a67409eb93d..34e17380afaef39952565afb4832da4a79a1dbe8 100644 --- a/examples/USER/cgdna/examples/oxDNA/duplex1/in.duplex1 +++ b/examples/USER/cgdna/examples/oxDNA/duplex1/in.duplex1 @@ -1,6 +1,7 @@ variable number equal 1 variable ofreq equal 1000 variable efreq equal 1000 +variable T equal 0.1 units lj @@ -30,7 +31,7 @@ bond_coeff * 2.0 0.25 0.7525 # oxDNA pair interactions pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk pair_coeff * * oxdna/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 -pair_coeff * * oxdna/stk seqav 0.1 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna/stk seqav ${T} 1.3448 2.6568 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 pair_coeff * * oxdna/hbond seqav 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 pair_coeff 1 4 oxdna/hbond seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 pair_coeff 2 3 oxdna/hbond seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 @@ -39,9 +40,9 @@ pair_coeff * * oxdna/coaxstk 46.0 0.4 0.6 0.22 0.58 2.0 2.541592653589793 0.65 1 # NVE ensemble fix 1 all nve/dot -#fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10 +#fix 1 all nve/dotc/langevin ${T} ${T} 0.03 457145 angmom 10 #fix 1 all nve/asphere -#fix 2 all langevin 0.1 0.1 0.03 457145 angmom 10 +#fix 2 all langevin ${T} ${T} 0.03 457145 angmom 10 timestep 1e-5 @@ -72,6 +73,6 @@ fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${e #dump_modify out sort id #dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le" -run 10000 +run 1000000 #write_restart config.${number}.* diff --git a/examples/USER/cgdna/examples/oxDNA/duplex1/log.18Jun19.duplex1.g++.1 b/examples/USER/cgdna/examples/oxDNA/duplex1/log.18Jun19.duplex1.g++.1 new file mode 100644 index 0000000000000000000000000000000000000000..8b1c5c3807451c729cb70b95d3367e47860e276a --- /dev/null +++ b/examples/USER/cgdna/examples/oxDNA/duplex1/log.18Jun19.duplex1.g++.1 @@ -0,0 +1,1165 @@ +LAMMPS (18 Jun 2019) +variable number equal 1 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 0.1 + +units lj + +dimension 3 + +newton off + +boundary p p p + +atom_style hybrid bond ellipsoid +atom_modify sort 0 1.0 + +# Pair interactions require lists of neighbours to be calculated +neighbor 1.0 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex1 + orthogonal box = (-20 -20 -20) to (20 20 20) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 10 atoms + reading velocities ... + 10 velocities + 10 ellipsoids + scanning bonds ... + 2 = max bonds/atom + reading bonds ... + 8 bonds + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 2 = max # of 1-4 neighbors + 4 = max # of special neighbors + special bonds CPU = 5e-05 secs + read_data CPU = 0.001522 secs + +set atom * mass 3.1575 + 10 settings made for mass + +group all type 1 4 +10 atoms in group all + +# oxDNA bond interactions - FENE backbone +bond_style oxdna/fene +bond_coeff * 2.0 0.25 0.7525 + +# oxDNA pair interactions +pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk +pair_coeff * * oxdna/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 +pair_coeff * * oxdna/stk seqav ${T} 1.3448 2.6568 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna/stk seqav 0.1 1.3448 2.6568 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna/hbond seqav 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 1 4 oxdna/hbond seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 2 3 oxdna/hbond seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff * * oxdna/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 +pair_coeff * * oxdna/coaxstk 46.0 0.4 0.6 0.22 0.58 2.0 2.541592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 -0.65 2.0 -0.65 + +# NVE ensemble +fix 1 all nve/dot +#fix 1 all nve/dotc/langevin ${T} ${T} 0.03 457145 angmom 10 +#fix 1 all nve/asphere +#fix 2 all langevin ${T} ${T} 0.03 457145 angmom 10 + +timestep 1e-5 + +#comm_style tiled +#fix 3 all balance 10000 1.1 rcb + +#compute mol all chunk/atom molecule +#compute mychunk all vcm/chunk mol +#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector + +#dump pos all xyz ${ofreq} traj.${number}.xyz + +#compute quat all property/atom quatw quati quatj quatk +#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4] +#dump_modify quat sort id +#dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le" + +compute erot all erotate/asphere +compute ekin all ke +compute epot all pe +variable erot equal c_erot +variable ekin equal c_ekin +variable epot equal c_epot +variable etot equal c_erot+c_ekin+c_epot +fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes +fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes + +#dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz +#dump_modify out sort id +#dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le" + +run 1000000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 1.92828 + ghost atom cutoff = 1.92828 + binsize = 0.964142, bins = 42 42 42 + 5 neighbor lists, perpetual/occasional/extra = 5 0 0 + (1) pair oxdna/excv, perpetual + attributes: half, newton off + pair build: half/bin/newtoff + stencil: half/bin/3d/newtoff + bin: standard + (2) pair oxdna/stk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (3) pair oxdna/hbond, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (4) pair oxdna/xstk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (5) pair oxdna/coaxstk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 2.859 | 2.859 | 2.859 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -1.4711818 0.0069384985 -1.4642433 2.5836586e-06 +1000 ekin = 0.00113448721737003 | erot = 0.00413455947734281 | epot = -14.6477022915193 | etot = -14.6424332448246 +2000 ekin = 0.00449927223902336 | erot = 0.0164446434455805 | epot = -14.6633771605337 | etot = -14.6424332448491 +3000 ekin = 0.00997964450841065 | erot = 0.0366523356056461 | epot = -14.6890652250033 | etot = -14.6424332448892 +4000 ekin = 0.0173888111295073 | erot = 0.0643039804300224 | epot = -14.7241260365031 | etot = -14.6424332449436 +5000 ekin = 0.0264744514136619 | erot = 0.0987844033142069 | epot = -14.7676920997383 | etot = -14.6424332450104 +6000 ekin = 0.0369277948556079 | erot = 0.139336571052566 | epot = -14.8186976109956 | etot = -14.6424332450875 +7000 ekin = 0.04839505571915 | erot = 0.185086295692081 | epot = -14.8759145965832 | etot = -14.642433245172 +8000 ekin = 0.0604909336920643 | erot = 0.235071307523532 | epot = -14.9379954864767 | etot = -14.6424332452611 +9000 ekin = 0.0728137406440561 | erot = 0.288273694501538 | epot = -15.003520680497 | etot = -14.6424332453514 +10000 ekin = 0.0849615563085878 | erot = 0.343654369293473 | epot = -15.0710491710418 | etot = -14.6424332454398 +11000 ekin = 0.0965486715045649 | erot = 0.400187932108223 | epot = -15.1391698491357 | etot = -14.6424332455229 +12000 ekin = 0.10722146628289 | erot = 0.456896095459165 | epot = -15.20655080734 | etot = -14.642433245598 +13000 ekin = 0.116672809719548 | erot = 0.512877765427643 | epot = -15.2719838208099 | etot = -14.6424332456627 +14000 ekin = 0.12465407373104 | erot = 0.567333962045116 | epot = -15.3344212814913 | etot = -14.6424332457151 +15000 ekin = 0.13098393968427 | erot = 0.619586028256667 | epot = -15.3930032136954 | etot = -14.6424332457544 +16000 ekin = 0.135553354544872 | erot = 0.669086028489761 | epot = -15.447072628815 | etot = -14.6424332457804 +17000 ekin = 0.138326263958247 | erot = 0.715418858085449 | epot = -15.4961783678372 | etot = -14.6424332457935 +18000 ekin = 0.139336096664052 | erot = 0.758296324627745 | epot = -15.5400656670872 | etot = -14.6424332457954 +19000 ekin = 0.138678360045177 | erot = 0.797544234275864 | epot = -15.5786558401088 | etot = -14.6424332457878 +20000 ekin = 0.136500074655373 | erot = 0.83308420441103 | epot = -15.6120175248394 | etot = -14.642433245773 +21000 ekin = 0.132987065285671 | erot = 0.864912408452581 | epot = -15.6403327194916 | etot = -14.6424332457533 +22000 ekin = 0.128350288213556 | erot = 0.893077649557994 | epot = -15.6638611835027 | etot = -14.6424332457311 +23000 ekin = 0.122812385135508 | erot = 0.917661024683964 | epot = -15.6829066555277 | etot = -14.6424332457083 +24000 ekin = 0.116595521408284 | erot = 0.938759014332096 | epot = -15.6977877814267 | etot = -14.6424332456863 +25000 ekin = 0.109911323474816 | erot = 0.956471207347236 | epot = -15.7088157764882 | etot = -14.6424332456662 +26000 ekin = 0.102953426207644 | erot = 0.970893163953198 | epot = -15.7162798358091 | etot = -14.6424332456483 +27000 ekin = 0.0958928250746637 | erot = 0.982114250194049 | epot = -15.7204403209013 | etot = -14.6424332456326 +28000 ekin = 0.0888759410950343 | erot = 0.990219731539835 | epot = -15.7215289182535 | etot = -14.6424332456186 +29000 ekin = 0.0820250748773376 | erot = 0.995296041202909 | epot = -15.719754361686 | etot = -14.6424332456058 +30000 ekin = 0.0754407616839748 | erot = 0.997437949320991 | epot = -15.7153119565981 | etot = -14.6424332455932 +31000 ekin = 0.0692054432610605 | erot = 0.996756332762285 | epot = -15.7083950216035 | etot = -14.6424332455802 +32000 ekin = 0.0633878377978472 | erot = 0.993385345349211 | epot = -15.699206428713 | etot = -14.6424332455659 +33000 ekin = 0.0580474070871663 | erot = 0.987487973309961 | epot = -15.6879686259471 | etot = -14.64243324555 +34000 ekin = 0.0532383791888181 | erot = 0.979259192921736 | epot = -15.6749308176426 | etot = -14.642433245532 +35000 ekin = 0.0490128758307997 | erot = 0.968926197407215 | epot = -15.66037231875 | etot = -14.642433245512 +36000 ekin = 0.0454228081410747 | erot = 0.95674540962595 | epot = -15.6446014632576 | etot = -14.6424332454906 +37000 ekin = 0.0425203357176436 | erot = 0.942996238000708 | epot = -15.6279498191869 | etot = -14.6424332454685 +38000 ekin = 0.0403568280949567 | erot = 0.92797176661665 | epot = -15.6107618401582 | etot = -14.6424332454466 +39000 ekin = 0.0389804214212708 | erot = 0.911966804110001 | epot = -15.5933804709572 | etot = -14.642433245426 +40000 ekin = 0.0384324238856422 | erot = 0.8952639595629 | epot = -15.5761296288567 | etot = -14.6424332454081 +41000 ekin = 0.0387429860408521 | erot = 0.878118672838247 | epot = -15.5592949042733 | etot = -14.6424332453942 +42000 ekin = 0.0399266053637504 | erot = 0.860744395135471 | epot = -15.5431042458848 | etot = -14.6424332453856 +43000 ekin = 0.0419781561011205 | erot = 0.843299365355946 | epot = -15.52771076684 | etot = -14.6424332453829 +44000 ekin = 0.0448701894086706 | erot = 0.825876603312506 | epot = -15.5131800381079 | etot = -14.6424332453867 +45000 ekin = 0.0485521857411509 | erot = 0.808498758184836 | epot = -15.4994841893228 | etot = -14.6424332453969 +46000 ekin = 0.0529522094031963 | erot = 0.791119212186772 | epot = -15.4865046670025 | etot = -14.6424332454125 +47000 ekin = 0.0579809824236739 | erot = 0.773630265882115 | epot = -15.4740444937379 | etot = -14.6424332454321 +48000 ekin = 0.063537784649307 | erot = 0.755878310836066 | epot = -15.4618493409392 | etot = -14.6424332454538 +49000 ekin = 0.0695169124457283 | erot = 0.737684732482629 | epot = -15.4496348904038 | etot = -14.6424332454754 +50000 ekin = 0.0758129058454745 | erot = 0.718870126218063 | epot = -15.4371162775588 | etot = -14.6424332454952 +51000 ekin = 0.082322663864191 | erot = 0.69927859951883 | epot = -15.4240345088949 | etot = -14.6424332455119 +52000 ekin = 0.0889431481334984 | erot = 0.67879880709845 | epot = -15.4101752007568 | etot = -14.6424332455248 +53000 ekin = 0.0955646689255781 | erot = 0.657379086769954 | epot = -15.3953770012299 | etot = -14.6424332455344 +54000 ekin = 0.102061477509349 | erot = 0.635035489168609 | epot = -15.3795302122192 | etot = -14.6424332455412 +55000 ekin = 0.108282960174 | erot = 0.611853171347129 | epot = -15.3625693770671 | etot = -14.6424332455459 +56000 ekin = 0.114049426281782 | erot = 0.58798294592476 | epot = -15.3444656177551 | etot = -14.6424332455485 +57000 ekin = 0.119155806186856 | erot = 0.563635255923989 | epot = -15.3252243076595 | etot = -14.6424332455486 +58000 ekin = 0.123384552305436 | erot = 0.539073355224011 | epot = -15.3048911530747 | etot = -14.6424332455453 +59000 ekin = 0.126526300954942 | erot = 0.514606324860975 | epot = -15.2835658713528 | etot = -14.6424332455369 +60000 ekin = 0.128404399836505 | erot = 0.490581338842491 | epot = -15.2614189842015 | etot = -14.6424332455225 +61000 ekin = 0.128898142362338 | erot = 0.46737389240369 | epot = -15.2387052802676 | etot = -14.6424332455016 +62000 ekin = 0.127959880290304 | erot = 0.445374820089083 | epot = -15.2157679458544 | etot = -14.642433245475 +63000 ekin = 0.125622870624957 | erot = 0.424973765390021 | epot = -15.1930298814589 | etot = -14.6424332454439 +64000 ekin = 0.121999044843205 | erot = 0.406539918574829 | epot = -15.1709722088285 | etot = -14.6424332454105 +65000 ekin = 0.117268056619305 | erot = 0.390401831022814 | epot = -15.1501031330194 | etot = -14.6424332453773 +66000 ekin = 0.111660385257246 | erot = 0.376828594080988 | epot = -15.1309222246848 | etot = -14.6424332453465 +67000 ekin = 0.105437746905138 | erot = 0.366014539812675 | epot = -15.1138855320384 | etot = -14.6424332453205 +68000 ekin = 0.0988737375607886 | erot = 0.3580690141562 | epot = -15.0993759970177 | etot = -14.6424332453007 +69000 ekin = 0.0922368286502271 | erot = 0.353011948772473 | epot = -15.0876820227105 | etot = -14.6424332452878 +70000 ekin = 0.085776901527448 | erot = 0.350775174164851 | epot = -15.0789853209745 | etot = -14.6424332452822 +71000 ekin = 0.0797156921642142 | erot = 0.351208844244805 | epot = -15.0733577816926 | etot = -14.6424332452835 +72000 ekin = 0.0742409440406418 | erot = 0.354092037745935 | epot = -15.0707662270776 | etot = -14.6424332452911 +73000 ekin = 0.0695037498701448 | erot = 0.359146526959505 | epot = -15.0710835221334 | etot = -14.6424332453038 +74000 ekin = 0.0656184497423043 | erot = 0.366052769876549 | epot = -15.0741044649392 | etot = -14.6424332453204 +75000 ekin = 0.0626644690389266 | erot = 0.374467290031506 | epot = -15.07956500441 | etot = -14.6424332453396 +76000 ekin = 0.0606895535086054 | erot = 0.384040683400738 | epot = -15.0871634822693 | etot = -14.64243324536 +77000 ekin = 0.0597139401235012 | erot = 0.394435495890075 | epot = -15.0965826813934 | etot = -14.6424332453798 +78000 ekin = 0.059735062986913 | erot = 0.405343151479082 | epot = -15.1075114598642 | etot = -14.6424332453982 +79000 ekin = 0.0607324264355555 | erot = 0.416499017639937 | epot = -15.1196646894892 | etot = -14.6424332454137 +80000 ekin = 0.06267229049498 | erot = 0.427694630236126 | epot = -15.1328001661568 | etot = -14.6424332454257 +81000 ekin = 0.0655118235328765 | erot = 0.438786127846728 | epot = -15.1467311968131 | etot = -14.6424332454335 +82000 ekin = 0.0692024020835893 | erot = 0.449698113828473 | epot = -15.1613337613493 | etot = -14.6424332454372 +83000 ekin = 0.0736917936906618 | erot = 0.460422490738957 | epot = -15.1765475298665 | etot = -14.6424332454369 +84000 ekin = 0.0789250526546722 | erot = 0.471012272293582 | epot = -15.1923705703818 | etot = -14.6424332454336 +85000 ekin = 0.0848440878750035 | erot = 0.481570908649162 | epot = -15.2088482419522 | etot = -14.642433245428 +86000 ekin = 0.0913860133254624 | erot = 0.492238169205216 | epot = -15.2260574279521 | etot = -14.6424332454214 +87000 ekin = 0.0984805441200046 | erot = 0.503174014616525 | epot = -15.2440878041518 | etot = -14.6424332454153 +88000 ekin = 0.106046830304297 | erot = 0.514542076496056 | epot = -15.263022152211 | etot = -14.6424332454106 +89000 ekin = 0.113990204127984 | erot = 0.526494309539207 | epot = -15.2829177590758 | etot = -14.6424332454087 +90000 ekin = 0.122199339151894 | erot = 0.539158097285698 | epot = -15.3037906818477 | etot = -14.6424332454101 +91000 ekin = 0.130544275971403 | erot = 0.552626637865723 | epot = -15.3256041592524 | etot = -14.6424332454152 +92000 ekin = 0.138875666148815 | erot = 0.566952900962156 | epot = -15.3482618125355 | etot = -14.6424332454245 +93000 ekin = 0.147025440614642 | erot = 0.582146933737432 | epot = -15.3716056197897 | etot = -14.6424332454376 +94000 ekin = 0.154808946847822 | erot = 0.598175891801207 | epot = -15.3954180841032 | etot = -14.6424332454542 +95000 ekin = 0.162028449602152 | erot = 0.614965942453837 | epot = -15.4194276375299 | etot = -14.6424332454739 +96000 ekin = 0.168477779667818 | erot = 0.632405154082029 | epot = -15.4433161792459 | etot = -14.642433245496 +97000 ekin = 0.17394786302672 | erot = 0.650346631628325 | epot = -15.4667277401752 | etot = -14.6424332455201 +98000 ekin = 0.178232875004242 | erot = 0.668611435745948 | epot = -15.4892775562957 | etot = -14.6424332455455 +99000 ekin = 0.181136831926353 | erot = 0.686991165056211 | epot = -15.5105612425543 | etot = -14.6424332455718 +100000 ekin = 0.182480533643598 | erot = 0.705250413407778 | epot = -15.5301641926495 | etot = -14.6424332455981 +101000 ekin = 0.182108871451935 | erot = 0.723129571003179 | epot = -15.547671688079 | etot = -14.6424332456239 +102000 ekin = 0.179898581170268 | erot = 0.740348571090314 | epot = -15.5626803979088 | etot = -14.6424332456482 +103000 ekin = 0.175766517608084 | erot = 0.756612167825837 | epot = -15.5748119311039 | etot = -14.64243324567 +104000 ekin = 0.169678431535445 | erot = 0.771617166851602 | epot = -15.5837288440751 | etot = -14.6424332456881 +105000 ekin = 0.161658036036865 | erot = 0.785061742962005 | epot = -15.5891530247 | etot = -14.6424332457012 +106000 ekin = 0.151795867650478 | erot = 0.796656613424597 | epot = -15.5908857267829 | etot = -14.6424332457078 +107000 ekin = 0.140257112952727 | erot = 0.806137449197231 | epot = -15.5888278078568 | etot = -14.6424332457068 +108000 ekin = 0.127287240201241 | erot = 0.813277564481104 | epot = -15.5829980503796 | etot = -14.6424332456973 +109000 ekin = 0.113214025490917 | erot = 0.817899691734432 | epot = -15.573546962904 | etot = -14.6424332456787 +110000 ekin = 0.0984444823805213 | erot = 0.819885578053921 | epot = -15.5607633060856 | etot = -14.6424332456512 +111000 ekin = 0.0834553769364569 | erot = 0.819182262545785 | epot = -15.545070885098 | etot = -14.6424332456157 +112000 ekin = 0.0687764915871027 | erot = 0.815804215094415 | epot = -15.5270139522555 | etot = -14.642433245574 +113000 ekin = 0.0549665904028903 | erot = 0.809830999844441 | epot = -15.5072308357759 | etot = -14.6424332455285 +114000 ekin = 0.0425830583120619 | erot = 0.801400700350953 | epot = -15.4864170041452 | etot = -14.6424332454821 +115000 ekin = 0.032147280213263 | erot = 0.790699910049051 | epot = -15.4652804357003 | etot = -14.642433245438 +116000 ekin = 0.024108778034577 | erot = 0.777951546674724 | epot = -15.4444935701085 | etot = -14.6424332453992 +117000 ekin = 0.0188117102728931 | erot = 0.763402004774069 | epot = -15.4246469604154 | etot = -14.6424332453684 +118000 ekin = 0.0164673894159043 | erot = 0.747309167856945 | epot = -15.4062098026203 | etot = -14.6424332453474 +119000 ekin = 0.0171359296532898 | erot = 0.729932564575393 | epot = -15.3895017395657 | etot = -14.642433245337 +120000 ekin = 0.0207190822430497 | erot = 0.711526526250247 | epot = -15.3746788538305 | etot = -14.6424332453372 +121000 ekin = 0.0269649552319816 | erot = 0.692336677373422 | epot = -15.3617348779522 | etot = -14.6424332453468 +122000 ekin = 0.0354839220297736 | erot = 0.672599570214091 | epot = -15.3505167376079 | etot = -14.642433245364 +123000 ekin = 0.0457738626451366 | erot = 0.652544850165416 | epot = -15.3407519581971 | etot = -14.6424332453865 +124000 ekin = 0.0572521324296466 | erot = 0.632399068066114 | epot = -15.3320844459074 | etot = -14.6424332454117 +125000 ekin = 0.0692913736002564 | erot = 0.612390156186006 | epot = -15.324114775223 | etot = -14.6424332454368 +126000 ekin = 0.0812564128172846 | erot = 0.592751635109578 | epot = -15.3164412933862 | etot = -14.6424332454593 +127000 ekin = 0.0925398817823717 | erot = 0.573725774407888 | epot = -15.3086989016675 | etot = -14.6424332454772 +128000 ekin = 0.102594692018529 | erot = 0.55556513894369 | epot = -15.3005930764509 | etot = -14.6424332454887 +129000 ekin = 0.110961953873462 | erot = 0.538532171478003 | epot = -15.291927370844 | etot = -14.6424332454925 +130000 ekin = 0.117293279472125 | erot = 0.52289666445339 | epot = -15.2826231894136 | etot = -14.642433245488 +131000 ekin = 0.121366644774014 | erot = 0.508931150171021 | epot = -15.2727310404203 | etot = -14.6424332454752 +132000 ekin = 0.123095155538848 | erot = 0.49690439090507 | epot = -15.2624327918984 | etot = -14.6424332454545 +133000 ekin = 0.122528239670491 | erot = 0.487073282996463 | epot = -15.2520347680938 | etot = -14.6424332454268 +134000 ekin = 0.119845042600695 | erot = 0.47967360116923 | epot = -15.2419518891638 | etot = -14.6424332453939 +135000 ekin = 0.115340171966309 | erot = 0.474910093714588 | epot = -15.2326835110385 | etot = -14.6424332453576 +136000 ekin = 0.10940241928465 | erot = 0.472946484072521 | epot = -15.2247821486777 | etot = -14.6424332453205 +137000 ekin = 0.102487634021818 | erot = 0.473895929917005 | epot = -15.2188168092237 | etot = -14.6424332452849 +138000 ekin = 0.0950874634047233 | erot = 0.477812435582745 | epot = -15.2153331442409 | etot = -14.6424332452534 +139000 ekin = 0.0876961121512815 | erot = 0.484683617748011 | epot = -15.2148129751279 | etot = -14.6424332452286 +140000 ekin = 0.0807775418431626 | erot = 0.494425108537478 | epot = -15.2176358955931 | etot = -14.6424332452125 +141000 ekin = 0.0747355681577817 | erot = 0.50687677080795 | epot = -15.2240455841725 | etot = -14.6424332452068 +142000 ekin = 0.0698891098450116 | erot = 0.521800821238808 | epot = -15.2341231762965 | etot = -14.6424332452127 +143000 ekin = 0.0664544171866063 | erot = 0.538881922424094 | epot = -15.2477695848413 | etot = -14.6424332452306 +144000 ekin = 0.0645355104692083 | erot = 0.557729316020225 | epot = -15.2646980717496 | etot = -14.6424332452602 +145000 ekin = 0.0641233595162911 | erot = 0.577881111412627 | epot = -15.2844377162297 | etot = -14.6424332453008 +146000 ekin = 0.0651036077515188 | erot = 0.598810893851628 | epot = -15.3063477469538 | etot = -14.6424332453507 +147000 ekin = 0.0672719578973601 | erot = 0.619936843681753 | epot = -15.3296420469868 | etot = -14.6424332454077 +148000 ekin = 0.0703557492692045 | erot = 0.640633538190902 | epot = -15.3534225329294 | etot = -14.6424332454693 +149000 ekin = 0.0740398128642427 | erot = 0.660246523237691 | epot = -15.3767195816347 | etot = -14.6424332455328 +150000 ekin = 0.0779944201058678 | erot = 0.678109590376156 | epot = -15.398537256077 | etot = -14.642433245595 +151000 ekin = 0.0819030604172323 | erot = 0.693564488648094 | epot = -15.4179007947185 | etot = -14.6424332456531 +152000 ekin = 0.0854878938552624 | erot = 0.705982563003889 | epot = -15.4339037025634 | etot = -14.6424332457043 +153000 ekin = 0.0885310147328532 | erot = 0.714787575382088 | epot = -15.4457518358609 | etot = -14.6424332457459 +154000 ekin = 0.0908901012887555 | erot = 0.719478762727528 | epot = -15.4528021097924 | etot = -14.6424332457761 +155000 ekin = 0.092507570371455 | erot = 0.719653046097721 | epot = -15.4545938622626 | etot = -14.6424332457934 +156000 ekin = 0.0934129479728847 | erot = 0.715025243753982 | epot = -15.4508714375239 | etot = -14.642433245797 +157000 ekin = 0.0937187435779626 | erot = 0.705445163946324 | epot = -15.4415971533109 | etot = -14.6424332457866 +158000 ekin = 0.0936106185393401 | erot = 0.690910554325706 | epot = -15.4269544186278 | etot = -14.6424332457627 +159000 ekin = 0.0933330174010987 | erot = 0.671575051659785 | epot = -15.4073413147871 | etot = -14.6424332457262 +160000 ekin = 0.0931716565242322 | erot = 0.647750492120645 | epot = -15.3833553943234 | etot = -14.6424332456785 +161000 ekin = 0.0934343296231438 | erot = 0.619903194016586 | epot = -15.3557707692612 | etot = -14.6424332456215 +162000 ekin = 0.0944314104804186 | erot = 0.588644098979611 | epot = -15.3255087550173 | etot = -14.6424332455572 +163000 ekin = 0.0964572425739502 | erot = 0.55471294345392 | epot = -15.2936034315161 | etot = -14.6424332454882 +164000 ekin = 0.0997733472806136 | erot = 0.518956918561936 | epot = -15.2611635112594 | etot = -14.6424332454169 +165000 ekin = 0.104594102019911 | erot = 0.482304549422426 | epot = -15.2293318967882 | etot = -14.6424332453459 +166000 ekin = 0.11107527651625 | erot = 0.445735768512381 | epot = -15.1992442903065 | etot = -14.6424332452778 +167000 ekin = 0.11930559751358 | erot = 0.410249354728318 | epot = -15.1719881974571 | etot = -14.6424332452152 +168000 ekin = 0.129301354725086 | erot = 0.37682904617874 | epot = -15.1485636460642 | etot = -14.6424332451604 +169000 ekin = 0.14100396578975 | erot = 0.346409702527097 | epot = -15.1298469134321 | etot = -14.6424332451152 +170000 ekin = 0.154280377439942 | erot = 0.319844892417961 | epot = -15.1165585149394 | etot = -14.6424332450815 +171000 ekin = 0.168926178621544 | erot = 0.297877221606916 | epot = -15.109236645289 | etot = -14.6424332450606 +172000 ekin = 0.184671319364511 | erot = 0.281112611137243 | epot = -15.108217175555 | etot = -14.6424332450532 +173000 ekin = 0.201188345437118 | erot = 0.269999595570268 | epot = -15.1136211860672 | etot = -14.6424332450598 +174000 ekin = 0.218103052207035 | erot = 0.264814547402982 | epot = -15.12535084469 | etot = -14.6424332450799 +175000 ekin = 0.235007413035623 | erot = 0.265653545950115 | epot = -15.1430942040986 | etot = -14.6424332451129 +176000 ekin = 0.251474534267915 | erot = 0.272431389432266 | epot = -15.1663391688573 | etot = -14.6424332451571 +177000 ekin = 0.267075225143436 | erot = 0.284887984978803 | epot = -15.1943964553329 | etot = -14.6424332452107 +178000 ekin = 0.281395553895287 | erot = 0.302602030915412 | epot = -15.2264308300819 | etot = -14.6424332452712 +179000 ekin = 0.294054514411866 | erot = 0.325011526057904 | epot = -15.2614992858055 | etot = -14.6424332453358 +180000 ekin = 0.304720692896942 | erot = 0.351440214935852 | epot = -15.2985941532343 | etot = -14.6424332454015 +181000 ekin = 0.313126658918426 | erot = 0.381128639602688 | epot = -15.3366885439866 | etot = -14.6424332454655 +182000 ekin = 0.319079775823621 | erot = 0.413268071114152 | epot = -15.374781092463 | etot = -14.6424332455252 +183000 ekin = 0.322468290005762 | erot = 0.447035301736728 | epot = -15.4119368373208 | etot = -14.6424332455783 +184000 ekin = 0.323261947554671 | erot = 0.48162615508044 | epot = -15.4473213482583 | etot = -14.6424332456231 +185000 ekin = 0.321506983530827 | erot = 0.516285658867815 | epot = -15.4802258880574 | etot = -14.6424332456588 +186000 ekin = 0.317316057633682 | erot = 0.550333132629112 | epot = -15.5100824359478 | etot = -14.642433245685 +187000 ekin = 0.310854440590084 | erot = 0.583180936761968 | epot = -15.5364686230541 | etot = -14.642433245702 +188000 ekin = 0.302324329763947 | erot = 0.614346238385429 | epot = -15.55910381386 | etot = -14.6424332457106 +189000 ekin = 0.291949445197116 | erot = 0.64345577901281 | epot = -15.5778384699217 | etot = -14.6424332457118 +190000 ekin = 0.279961942768254 | erot = 0.67024418570442 | epot = -15.5926393741794 | etot = -14.6424332457067 +191000 ekin = 0.266593185653664 | erot = 0.694546781233348 | epot = -15.6035732125832 | etot = -14.6424332456962 +192000 ekin = 0.252069141623363 | erot = 0.716288088786984 | epot = -15.6107904760917 | etot = -14.6424332456814 +193000 ekin = 0.236610293254145 | erot = 0.735467302242536 | epot = -15.6145108411597 | etot = -14.642433245663 +194000 ekin = 0.22043514940511 | erot = 0.75214194302714 | epot = -15.615010338074 | etot = -14.6424332456418 +195000 ekin = 0.20376588009334 | erot = 0.76641079902996 | epot = -15.6126099247417 | etot = -14.6424332456184 +196000 ekin = 0.186834339037366 | erot = 0.778397083250806 | epot = -15.6076646678817 | etot = -14.6424332455935 +197000 ekin = 0.169886782294183 | erot = 0.788232586070618 | epot = -15.6005526139326 | etot = -14.6424332455678 +198000 ekin = 0.153185871077985 | erot = 0.796043434538987 | epot = -15.5916625511591 | etot = -14.6424332455421 +199000 ekin = 0.137008972987403 | erot = 0.801937915798979 | epot = -15.581380134304 | etot = -14.6424332455176 +200000 ekin = 0.121642272364804 | erot = 0.805996673261661 | epot = -15.5700721911217 | etot = -14.6424332454953 +201000 ekin = 0.107370722656483 | erot = 0.808265456806726 | epot = -15.5580694249396 | etot = -14.6424332454764 +202000 ekin = 0.0944644042392164 | erot = 0.808750524310001 | epot = -15.5456481740113 | etot = -14.6424332454621 +203000 ekin = 0.0831623790893979 | erot = 0.807416772443554 | epot = -15.5330123969865 | etot = -14.6424332454535 +204000 ekin = 0.0736556272335549 | erot = 0.80418872541979 | epot = -15.5202775981049 | etot = -14.6424332454516 +205000 ekin = 0.0660710401675949 | erot = 0.79895460735586 | epot = -15.50745889298 | etot = -14.6424332454565 +206000 ekin = 0.0604586317681684 | erot = 0.791573809424189 | epot = -15.4944656866607 | etot = -14.6424332454683 +207000 ekin = 0.0567840026883034 | erot = 0.781888054798422 | epot = -15.4811053029728 | etot = -14.642433245486 +208000 ekin = 0.0549275971601569 | erot = 0.769736381379661 | epot = -15.4670972240478 | etot = -14.642433245508 +209000 ekin = 0.054691444753805 | erot = 0.754973659533912 | epot = -15.4520983498196 | etot = -14.6424332455319 +210000 ekin = 0.055813012677523 | erot = 0.737491764374765 | epot = -15.4357380226072 | etot = -14.6424332455549 +211000 ekin = 0.0579847210238433 | erot = 0.717241838880031 | epot = -15.417659805478 | etot = -14.6424332455742 +212000 ekin = 0.0608768356205362 | erot = 0.694255492639193 | epot = -15.3975655738466 | etot = -14.6424332455869 +213000 ekin = 0.06416104270831 | erot = 0.668662476163316 | epot = -15.3752567644624 | etot = -14.6424332455907 +214000 ekin = 0.0675321043587428 | erot = 0.64070249551798 | epot = -15.3506678454611 | etot = -14.6424332455844 +215000 ekin = 0.070725533636788 | erot = 0.610729417267909 | epot = -15.3238881964721 | etot = -14.6424332455674 +216000 ekin = 0.0735300437834057 | erot = 0.579207054837054 | epot = -15.2951703441606 | etot = -14.6424332455401 +217000 ekin = 0.0757943994895767 | erot = 0.546696813208958 | epot = -15.2649244582023 | etot = -14.6424332455037 +218000 ekin = 0.0774290394184473 | erot = 0.513838451215592 | epot = -15.2337007360942 | etot = -14.6424332454601 +219000 ekin = 0.0784033323161932 | erot = 0.481325894960063 | epot = -15.2021624726878 | etot = -14.6424332454116 +220000 ekin = 0.0787395495628362 | erot = 0.449880299616975 | epot = -15.1710530945401 | etot = -14.6424332453603 +221000 ekin = 0.0785046319692606 | erot = 0.420222425154575 | epot = -15.1411603024325 | etot = -14.6424332453087 +222000 ekin = 0.0778006814288784 | erot = 0.393045972165179 | epot = -15.1132798988531 | etot = -14.642433245259 +223000 ekin = 0.0767549035403029 | erot = 0.368992968905302 | epot = -15.0881811176588 | etot = -14.6424332452132 +224000 ekin = 0.0755095293719489 | erot = 0.348631757026569 | epot = -15.0665745315716 | etot = -14.6424332451731 +225000 ekin = 0.0742120885680923 | erot = 0.332437700423116 | epot = -15.0490830341315 | etot = -14.6424332451403 +226000 ekin = 0.0730063028703669 | erot = 0.320776497496383 | epot = -15.0362160454828 | etot = -14.6424332451161 +227000 ekin = 0.072023814088989 | erot = 0.313889923623787 | epot = -15.0283469828147 | etot = -14.642433245102 +228000 ekin = 0.0713769419944175 | erot = 0.31188394524302 | epot = -15.025694132336 | etot = -14.6424332450985 +229000 ekin = 0.0711526728859894 | erot = 0.314719386436074 | epot = -15.0283053044287 | etot = -14.6424332451066 +230000 ekin = 0.0714080974064438 | erot = 0.322205638587393 | epot = -15.0360469811206 | etot = -14.6424332451268 +231000 ekin = 0.0721675361185073 | erot = 0.333998222200335 | epot = -15.0485990034776 | etot = -14.6424332451588 +232000 ekin = 0.073421602289788 | erot = 0.349601270465542 | epot = -15.0654561179573 | etot = -14.6424332452019 +233000 ekin = 0.0751284397495051 | erot = 0.368376135876568 | epot = -15.0859378208814 | etot = -14.6424332452553 +234000 ekin = 0.0772173235430231 | erot = 0.389557254435346 | epot = -15.1092078232955 | etot = -14.6424332453172 +235000 ekin = 0.0795947059788063 | erot = 0.412276079792834 | epot = -15.1343040311561 | etot = -14.6424332453845 +236000 ekin = 0.0821526186131156 | erot = 0.435593295650787 | epot = -15.1601791597182 | etot = -14.6424332454543 +237000 ekin = 0.084779101422344 | erot = 0.458538653868273 | epot = -15.1857510008135 | etot = -14.6424332455229 +238000 ekin = 0.0873700423841441 | erot = 0.480156759890549 | epot = -15.2099600478608 | etot = -14.6424332455861 +239000 ekin = 0.0898415153120331 | erot = 0.499556095556538 | epot = -15.2318308565087 | etot = -14.6424332456401 +240000 ekin = 0.0921414623518645 | erot = 0.515957735404849 | epot = -15.2505324434381 | etot = -14.6424332456814 +241000 ekin = 0.0942594490127862 | erot = 0.528739776890127 | epot = -15.2654324716098 | etot = -14.6424332457069 +242000 ekin = 0.0962332805866192 | erot = 0.537473606139427 | epot = -15.276140132441 | etot = -14.6424332457149 +243000 ekin = 0.0981515319325858 | erot = 0.541948785982857 | epot = -15.2825335636204 | etot = -14.642433245705 +244000 ekin = 0.100151482350114 | erot = 0.542184479376275 | epot = -15.2847692074041 | etot = -14.6424332456777 +245000 ekin = 0.102412491094951 | erot = 0.538426702319034 | epot = -15.2832724390489 | etot = -14.642433245635 +246000 ekin = 0.105145395544293 | erot = 0.531132085866979 | epot = -15.2787107269906 | etot = -14.6424332455793 +247000 ekin = 0.108578961411821 | erot = 0.52093999420686 | epot = -15.271952201133 | etot = -14.6424332455143 +248000 ekin = 0.112944688754725 | erot = 0.50863565229471 | epot = -15.2640135864931 | etot = -14.6424332454436 +249000 ekin = 0.118461348905719 | erot = 0.495107336752391 | epot = -15.2560019310293 | etot = -14.6424332453712 +250000 ekin = 0.125320510714173 | erot = 0.481300713195434 | epot = -15.2490544692103 | etot = -14.6424332453007 +251000 ekin = 0.133674056956427 | erot = 0.468173145421896 | epot = -15.2442804476139 | etot = -14.6424332452356 +252000 ekin = 0.143624355874461 | erot = 0.456650355971834 | epot = -15.2427079570251 | etot = -14.6424332451788 +253000 ekin = 0.155217400156353 | erot = 0.447587277163379 | epot = -15.2452379224523 | etot = -14.6424332451326 +254000 ekin = 0.168438906846637 | erot = 0.441734376015244 | epot = -15.2526065279605 | etot = -14.6424332450987 +255000 ekin = 0.183213121646734 | erot = 0.439710227351439 | epot = -15.2653565940763 | etot = -14.6424332450781 +256000 ekin = 0.199403908834921 | erot = 0.441980689731424 | epot = -15.283817843638 | etot = -14.6424332450717 +257000 ekin = 0.216817638464824 | erot = 0.448844730303074 | epot = -15.3080956138475 | etot = -14.6424332450796 +258000 ekin = 0.235207399038843 | erot = 0.460426746273175 | epot = -15.3380673904137 | etot = -14.6424332451017 +259000 ekin = 0.254278151369354 | erot = 0.476675120646266 | epot = -15.3733865171527 | etot = -14.6424332451371 +260000 ekin = 0.273692576680278 | erot = 0.497366691704049 | epot = -15.4134925135692 | etot = -14.6424332451849 +261000 ekin = 0.293077534076593 | erot = 0.522116767902341 | epot = -15.4576275472227 | etot = -14.6424332452438 +262000 ekin = 0.312031202024041 | erot = 0.550394247117889 | epot = -15.5048586944538 | etot = -14.6424332453119 +263000 ekin = 0.330131107619666 | erot = 0.58154128199589 | epot = -15.5541056350029 | etot = -14.6424332453873 +264000 ekin = 0.346943319973835 | erot = 0.614796773442864 | epot = -15.6041733388843 | etot = -14.6424332454676 +265000 ekin = 0.36203307825833 | erot = 0.649322794992431 | epot = -15.6537891188012 | etot = -14.6424332455505 +266000 ekin = 0.374977027500473 | erot = 0.684232889055386 | epot = -15.7016431621889 | etot = -14.6424332456331 +267000 ekin = 0.385377045185273 | erot = 0.718621072058621 | epot = -15.7464313629566 | etot = -14.6424332457127 +268000 ekin = 0.392875374680177 | erot = 0.751590369461549 | epot = -15.7868989899282 | etot = -14.6424332457865 +269000 ekin = 0.397170471139152 | erot = 0.782279784272065 | epot = -15.8218835012632 | etot = -14.6424332458519 +270000 ekin = 0.398032662028036 | erot = 0.809888771673587 | epot = -15.8503546796086 | etot = -14.642433245907 +271000 ekin = 0.395318487598681 | erot = 0.833698516709737 | epot = -15.8714502502579 | etot = -14.6424332459495 +272000 ekin = 0.388982474352113 | erot = 0.853089551908481 | epot = -15.8845052722386 | etot = -14.642433245978 +273000 ekin = 0.379085147931406 | erot = 0.867555470405084 | epot = -15.8890738643282 | etot = -14.6424332459917 +274000 ekin = 0.36579632219322 | erot = 0.876712662629334 | epot = -15.8849422308128 | etot = -14.6424332459903 +275000 ekin = 0.349393082921511 | erot = 0.880306121913819 | epot = -15.8721324508092 | etot = -14.6424332459739 +276000 ekin = 0.330252358905648 | erot = 0.878211432148985 | epot = -15.8508970369982 | etot = -14.6424332459435 +277000 ekin = 0.308838461220188 | erot = 0.870433084876957 | epot = -15.8217047919976 | etot = -14.6424332459005 +278000 ekin = 0.285686394604086 | erot = 0.857099294885159 | epot = -15.7852189353358 | etot = -14.6424332458466 +279000 ekin = 0.261382042766412 | erot = 0.838453513181032 | epot = -15.7422688017312 | etot = -14.6424332457837 +280000 ekin = 0.23654047332595 | erot = 0.814842890587961 | epot = -15.6938166096284 | etot = -14.6424332457145 +281000 ekin = 0.211783602608016 | erot = 0.78670403285839 | epot = -15.6409208811076 | etot = -14.6424332456411 +282000 ekin = 0.187718337271894 | erot = 0.754546508157669 | epot = -15.5846980909958 | etot = -14.6424332455662 +283000 ekin = 0.164916115090795 | erot = 0.718934708845181 | epot = -15.5262840694281 | etot = -14.6424332454921 +284000 ekin = 0.143894549221715 | erot = 0.680468811939352 | epot = -15.4667966065823 | etot = -14.6424332454213 +285000 ekin = 0.125101678372295 | erot = 0.639765701847641 | epot = -15.4073006255757 | etot = -14.6424332453557 +286000 ekin = 0.108903164107394 | erot = 0.597440790010453 | epot = -15.3487771994148 | etot = -14.6424332452969 +287000 ekin = 0.0955726645551815 | erot = 0.554091668604978 | epot = -15.2920975784066 | etot = -14.6424332452464 +288000 ekin = 0.0852855448006968 | erot = 0.510284456822097 | epot = -15.2380032468277 | etot = -14.6424332452049 +289000 ekin = 0.07811604131029 | erot = 0.466543535623142 | epot = -15.1870928221065 | etot = -14.6424332451731 +290000 ekin = 0.0740379578618433 | erot = 0.423345127589082 | epot = -15.1398163306018 | etot = -14.6424332451509 +291000 ekin = 0.072928910063375 | erot = 0.381114879437431 | epot = -15.0964770346385 | etot = -14.6424332451377 +292000 ekin = 0.0745780357927571 | erot = 0.340229271737873 | epot = -15.0572405526631 | etot = -14.6424332451325 +293000 ekin = 0.0786969407539254 | erot = 0.301020346548472 | epot = -15.0221505324365 | etot = -14.6424332451341 +294000 ekin = 0.0849334564702411 | erot = 0.263782947588667 | epot = -14.9911496491996 | etot = -14.6424332451407 +295000 ekin = 0.0928875723607584 | erot = 0.228783448806939 | epot = -14.9641042663184 | etot = -14.6424332451507 +296000 ekin = 0.102128697507195 | erot = 0.19626884038738 | epot = -14.9408307830571 | etot = -14.6424332451625 +297000 ekin = 0.112213252496717 | erot = 0.166475068218863 | epot = -14.9211215658901 | etot = -14.6424332451745 +298000 ekin = 0.122701527066801 | erot = 0.139633685446912 | epot = -14.9047684576991 | etot = -14.6424332451854 +299000 ekin = 0.13317279291057 | erot = 0.115976150690173 | epot = -14.8915821887951 | etot = -14.6424332451943 +300000 ekin = 0.143237839707087 | erot = 0.0957354521215326 | epot = -14.8814065370293 | etot = -14.6424332452007 +301000 ekin = 0.152548387988438 | erot = 0.0791450908732747 | epot = -14.8741267240661 | etot = -14.6424332452044 +302000 ekin = 0.160803184299453 | erot = 0.0664357608561943 | epot = -14.8696721903613 | etot = -14.6424332452057 +303000 ekin = 0.167750948486611 | erot = 0.0578302677257495 | epot = -14.868014461417 | etot = -14.6424332452046 +304000 ekin = 0.173190665587053 | erot = 0.0535373136372916 | epot = -14.8691612244265 | etot = -14.6424332452022 +305000 ekin = 0.176969952948865 | erot = 0.0537447402909072 | epot = -14.8731479384385 | etot = -14.6424332451988 +306000 ekin = 0.178982363290529 | erot = 0.0586126977876584 | epot = -14.8800283062732 | etot = -14.642433245195 +307000 ekin = 0.179164502944002 | erot = 0.0682670321056827 | epot = -14.8898647802413 | etot = -14.6424332451916 +308000 ekin = 0.177493763288021 | erot = 0.0827930029186529 | epot = -14.9027200113955 | etot = -14.6424332451889 +309000 ekin = 0.173987301150961 | erot = 0.102229291870645 | epot = -14.9186498382089 | etot = -14.6424332451873 +310000 ekin = 0.168702678647172 | erot = 0.126562162216051 | epot = -14.9376980860502 | etot = -14.642433245187 +311000 ekin = 0.16174029700891 | erot = 0.155719593406526 | epot = -14.9598931356034 | etot = -14.642433245188 +312000 ekin = 0.15324744012492 | erot = 0.189565237977728 | epot = -14.985245923293 | etot = -14.6424332451904 +313000 ekin = 0.14342338999696 | erot = 0.227892126760383 | epot = -15.0137487619518 | etot = -14.6424332451944 +314000 ekin = 0.132524706018464 | erot = 0.270416174780403 | epot = -15.0453741259986 | etot = -14.6424332451998 +315000 ekin = 0.120869409552541 | erot = 0.31676970828902 | epot = -15.0800723630488 | etot = -14.6424332452072 +316000 ekin = 0.108838546104728 | erot = 0.366495437994318 | epot = -15.1177672293161 | etot = -14.642433245217 +317000 ekin = 0.0968734934277246 | erot = 0.419041536809129 | epot = -15.1583482754668 | etot = -14.6424332452299 +318000 ekin = 0.0854675378549793 | erot = 0.47375872576408 | epot = -15.2016595088657 | etot = -14.6424332452467 +319000 ekin = 0.0751507271451901 | erot = 0.529900497448216 | epot = -15.247484469862 | etot = -14.6424332452686 +320000 ekin = 0.0664678443364345 | erot = 0.586627760739854 | epot = -15.2955288503729 | etot = -14.6424332452966 +321000 ekin = 0.0599504590563252 | erot = 0.643019202691537 | epot = -15.3454029070798 | etot = -14.6424332453319 +322000 ekin = 0.0560852142800011 | erot = 0.698088453267024 | epot = -15.3966069129217 | etot = -14.6424332453747 +323000 ekin = 0.0552815181248971 | erot = 0.750808639916102 | epot = -15.4485234034659 | etot = -14.6424332454249 +324000 ekin = 0.057842325520568 | erot = 0.800144112657426 | epot = -15.5004196836595 | etot = -14.6424332454815 +325000 ekin = 0.0639414864634492 | erot = 0.845088070114938 | epot = -15.5514628021208 | etot = -14.6424332455424 +326000 ekin = 0.0736101694210054 | erot = 0.884703689967212 | epot = -15.6007471049934 | etot = -14.6424332456052 +327000 ekin = 0.0867333560896964 | erot = 0.91816541981297 | epot = -15.6473320215697 | etot = -14.642433245667 +328000 ekin = 0.103055779603987 | erot = 0.944796600223873 | epot = -15.6902856255527 | etot = -14.6424332457249 +329000 ekin = 0.12219544617078 | erot = 0.964099781594463 | epot = -15.7287284735416 | etot = -14.6424332457764 +330000 ekin = 0.143662406710238 | erot = 0.975776996237359 | epot = -15.7618726487672 | etot = -14.6424332458196 +331000 ekin = 0.166880785133575 | erot = 0.979738667517989 | epot = -15.7890526985047 | etot = -14.6424332458532 +332000 ekin = 0.191212923969923 | erot = 0.976101405902871 | epot = -15.8097475757491 | etot = -14.6424332458763 +333000 ekin = 0.215985355319577 | erot = 0.965176233539036 | epot = -15.8235948347474 | etot = -14.6424332458887 +334000 ekin = 0.240516656831147 | erot = 0.947449485112495 | epot = -15.8303993878336 | etot = -14.64243324589 +335000 ekin = 0.264146896086235 | erot = 0.923558676868035 | epot = -15.8301388188342 | etot = -14.6424332458799 +336000 ekin = 0.286267467754231 | erot = 0.894265184760612 | epot = -15.8229658983734 | etot = -14.6424332458586 +337000 ekin = 0.306349134750088 | erot = 0.860424939336672 | epot = -15.809207319913 | etot = -14.6424332458262 +338000 ekin = 0.323965497674696 | erot = 0.822957838322753 | epot = -15.7893565817813 | etot = -14.6424332457838 +339000 ekin = 0.338809250788985 | erot = 0.782816380150479 | epot = -15.7640588766724 | etot = -14.6424332457329 +340000 ekin = 0.35069944423374 | erot = 0.740954141303117 | epot = -15.7340868312125 | etot = -14.6424332456757 +341000 ekin = 0.359579293536495 | erot = 0.698295027831847 | epot = -15.700307566983 | etot = -14.6424332456147 +342000 ekin = 0.365505462154926 | erot = 0.655704542034982 | epot = -15.6636432497426 | etot = -14.6424332455527 +343000 ekin = 0.368630832661383 | erot = 0.613964463465552 | epot = -15.6250285416195 | etot = -14.6424332454926 +344000 ekin = 0.369183369589215 | erot = 0.573752273080787 | epot = -15.5853688881069 | etot = -14.6424332454369 +345000 ekin = 0.367443732824289 | erot = 0.535626361233146 | epot = -15.5455033394448 | etot = -14.6424332453874 +346000 ekin = 0.36372393313177 | erot = 0.500017626276193 | epot = -15.5061748047535 | etot = -14.6424332453455 +347000 ekin = 0.358348705277679 | erot = 0.467227585427262 | epot = -15.4680095360169 | etot = -14.642433245312 +348000 ekin = 0.351640582954838 | erot = 0.437432666908102 | epot = -15.4315064951499 | etot = -14.642433245287 +349000 ekin = 0.343909024694815 | erot = 0.410693986169929 | epot = -15.3970362561344 | etot = -14.6424332452696 +350000 ekin = 0.335443435968793 | erot = 0.386971649880727 | epot = -15.3648483311092 | etot = -14.6424332452597 +351000 ekin = 0.326509584093778 | erot = 0.366142474251511 | epot = -15.3350853036005 | etot = -14.6424332452552 +352000 ekin = 0.317348699022207 | erot = 0.34801993040111 | epot = -15.3078018746784 | etot = -14.6424332452551 +353000 ekin = 0.30817846664876 | erot = 0.332375117501944 | epot = -15.2829868294085 | etot = -14.6424332452578 +354000 ekin = 0.299195119854399 | erot = 0.318957598139001 | epot = -15.2605859632553 | etot = -14.6424332452619 +355000 ekin = 0.290575888248862 | erot = 0.307515001370356 | epot = -15.2405241348854 | etot = -14.6424332452662 +356000 ekin = 0.282481160312497 | erot = 0.29781040621721 | epot = -15.2227248117992 | etot = -14.6424332452695 +357000 ekin = 0.275055828993789 | erot = 0.289636664277857 | epot = -15.2071257385429 | etot = -14.6424332452713 +358000 ekin = 0.26842942725494 | erot = 0.282827006912222 | epot = -15.1936896794383 | etot = -14.6424332452711 +359000 ekin = 0.262714810201762 | erot = 0.277261507858003 | epot = -15.1824095633288 | etot = -14.642433245269 +360000 ekin = 0.258005302569436 | erot = 0.272869227748658 | epot = -15.1733077755836 | etot = -14.6424332452655 +361000 ekin = 0.254370400621781 | erot = 0.269626137802017 | epot = -15.1664297836851 | etot = -14.6424332452613 +362000 ekin = 0.251850290178651 | erot = 0.267549186087959 | epot = -15.1618327215239 | etot = -14.6424332452573 +363000 ekin = 0.250449609862751 | erot = 0.266687109597485 | epot = -15.159569964715 | etot = -14.6424332452548 +364000 ekin = 0.250131041863336 | erot = 0.267108788857729 | epot = -15.1596730759762 | etot = -14.6424332452551 +365000 ekin = 0.250809442162066 | erot = 0.268890073928026 | epot = -15.1621327613494 | etot = -14.6424332452593 +366000 ekin = 0.25234731876335 | erot = 0.272100073006091 | epot = -15.1668806370379 | etot = -14.6424332452684 +367000 ekin = 0.254552520178511 | erot = 0.276787886819413 | epot = -15.1737736522811 | etot = -14.6424332452832 +368000 ekin = 0.257178996153298 | erot = 0.282970699523766 | epot = -15.1825829409812 | etot = -14.6424332453042 +369000 ekin = 0.259931424908708 | erot = 0.29062401114344 | epot = -15.1929886813832 | etot = -14.642433245331 +370000 ekin = 0.262474349326632 | erot = 0.299674631814998 | epot = -15.2045822265049 | etot = -14.6424332453633 +371000 ekin = 0.264446209428301 | erot = 0.309996869297344 | epot = -15.2168763241253 | etot = -14.6424332453996 +372000 ekin = 0.265478281861433 | erot = 0.321412142686654 | epot = -15.2293236699864 | etot = -14.6424332454383 +373000 ekin = 0.265218028290041 | erot = 0.333692059448718 | epot = -15.2413433332161 | etot = -14.6424332454774 +374000 ekin = 0.26335572124772 | erot = 0.346564809671271 | epot = -15.2523537764331 | etot = -14.6424332455141 +375000 ekin = 0.259652497500777 | erot = 0.359724567998165 | epot = -15.2618103110451 | etot = -14.6424332455462 +376000 ekin = 0.253967268934319 | erot = 0.372843454384699 | epot = -15.2692439688902 | etot = -14.6424332455711 +377000 ekin = 0.246279333497663 | erot = 0.385585491299193 | epot = -15.2742980703837 | etot = -14.6424332455868 +378000 ekin = 0.236703249874173 | erot = 0.397621906702965 | epot = -15.2767584021691 | etot = -14.642433245592 +379000 ekin = 0.22549275694072 | erot = 0.408647066936832 | epot = -15.2765730694637 | etot = -14.6424332455862 +380000 ekin = 0.213031377534934 | erot = 0.418394279001949 | epot = -15.2738589021069 | etot = -14.64243324557 +381000 ekin = 0.19980887731166 | erot = 0.426650676217107 | epot = -15.2688927990735 | etot = -14.6424332455448 +382000 ekin = 0.186384809014969 | erot = 0.433270396060972 | epot = -15.2620884505889 | etot = -14.642433245513 +383000 ekin = 0.173342616140343 | erot = 0.4381852790555 | epot = -15.2539611406731 | etot = -14.6424332454773 +384000 ekin = 0.161239700828087 | erot = 0.441412371407271 | epot = -15.2450853176757 | etot = -14.6424332454403 +385000 ekin = 0.15055995464474 | erot = 0.443057612556821 | epot = -15.2360508126064 | etot = -14.6424332454049 +386000 ekin = 0.141675129696877 | erot = 0.443315241526503 | epot = -15.2274236165962 | etot = -14.6424332453728 +387000 ekin = 0.134820015696259 | erot = 0.442462667351556 | epot = -15.2197159283931 | etot = -14.6424332453452 +388000 ekin = 0.130083976412379 | erot = 0.44085081351593 | epot = -15.2133680352507 | etot = -14.6424332453224 +389000 ekin = 0.12741857023722 | erot = 0.43889024628032 | epot = -15.2087420618216 | etot = -14.6424332453041 +390000 ekin = 0.126658423092956 | erot = 0.43703370208669 | epot = -15.2061253704692 | etot = -14.6424332452895 +391000 ekin = 0.127550804261056 | erot = 0.435755902066133 | epot = -15.2057399516053 | etot = -14.6424332452781 +392000 ekin = 0.129788752936039 | erot = 0.435531744058152 | epot = -15.2077537422634 | etot = -14.6424332452692 +393000 ekin = 0.133043055316541 | erot = 0.43681406507717 | epot = -15.2122903656559 | etot = -14.6424332452622 +394000 ekin = 0.136989561466299 | erot = 0.440012156509965 | epot = -15.2194349632336 | etot = -14.6424332452574 +395000 ekin = 0.141329833042564 | erot = 0.445472096884898 | epot = -15.2292351751821 | etot = -14.6424332452547 +396000 ekin = 0.145804542777373 | erot = 0.45345976764831 | epot = -15.2416975556805 | etot = -14.6424332452548 +397000 ekin = 0.150200153188676 | erot = 0.464147173461378 | epot = -15.2567805719085 | etot = -14.6424332452585 +398000 ekin = 0.154350089766152 | erot = 0.477602441558481 | epot = -15.2743857765906 | etot = -14.642433245266 +399000 ekin = 0.158131920622366 | erot = 0.493783661155649 | epot = -15.2943488270562 | etot = -14.6424332452782 +400000 ekin = 0.161462056173796 | erot = 0.512536568006325 | epot = -15.3164318694755 | etot = -14.6424332452953 +401000 ekin = 0.164289301181072 | erot = 0.533595989002473 | epot = -15.3403185355012 | etot = -14.6424332453177 +402000 ekin = 0.166588323050693 | erot = 0.556590928839834 | epot = -15.3656124972355 | etot = -14.642433245345 +403000 ekin = 0.168353810379696 | erot = 0.581053183644485 | epot = -15.3918402394011 | etot = -14.6424332453769 +404000 ekin = 0.169595821301193 | erot = 0.606429376023291 | epot = -15.4184584427372 | etot = -14.6424332454127 +405000 ekin = 0.170336578562018 | erot = 0.63209629254071 | epot = -15.444866116554 | etot = -14.6424332454513 +406000 ekin = 0.170608761978812 | erot = 0.65737934451496 | epot = -15.4704213519851 | etot = -14.6424332454913 +407000 ekin = 0.170455178567329 | erot = 0.681573854094723 | epot = -15.4944622781935 | etot = -14.6424332455315 +408000 ekin = 0.169929554809759 | erot = 0.703968692151394 | epot = -15.5163314925311 | etot = -14.64243324557 +409000 ekin = 0.169098093451394 | erot = 0.723871579521683 | epot = -15.5354029185781 | etot = -14.6424332456051 +410000 ekin = 0.168041369040759 | erot = 0.740635137248624 | epot = -15.5511097519242 | etot = -14.6424332456348 +411000 ekin = 0.166856102809036 | erot = 0.753682569971393 | epot = -15.5629719184382 | etot = -14.6424332456577 +412000 ekin = 0.165656359033239 | erot = 0.762531725093238 | epot = -15.5706213297988 | etot = -14.6424332456724 +413000 ekin = 0.164573741711749 | erot = 0.766816218739624 | epot = -15.5738232061291 | etot = -14.6424332456777 +414000 ekin = 0.163756240957875 | erot = 0.766302377571564 | epot = -15.5724918642026 | etot = -14.6424332456732 +415000 ekin = 0.163365479945837 | erot = 0.76090092022446 | epot = -15.5666996458289 | etot = -14.6424332456586 +416000 ekin = 0.16357224009456 | erot = 0.750672586698944 | epot = -15.556678072428 | etot = -14.6424332456345 +417000 ekin = 0.164550286199954 | erot = 0.7358272978906 | epot = -15.5428108296923 | etot = -14.6424332456018 +418000 ekin = 0.166468663393413 | erot = 0.716716857299939 | epot = -15.5256187662552 | etot = -14.6424332455618 +419000 ekin = 0.169482781127082 | erot = 0.693821649098591 | epot = -15.5057376757421 | etot = -14.6424332455164 +420000 ekin = 0.173724722667737 | erot = 0.66773219168281 | epot = -15.4838901598182 | etot = -14.6424332454677 +421000 ekin = 0.179293310761201 | erot = 0.639126725581016 | epot = -15.4608532817598 | etot = -14.6424332454176 +422000 ekin = 0.18624451452154 | erot = 0.608746211198834 | epot = -15.437423971089 | etot = -14.6424332453687 +423000 ekin = 0.194582798147166 | erot = 0.577368165576623 | epot = -15.4143842090466 | etot = -14.6424332453228 +424000 ekin = 0.204253993032127 | erot = 0.545780680985215 | epot = -15.3924679192995 | etot = -14.6424332452822 +425000 ekin = 0.215140228919709 | erot = 0.514757766830984 | epot = -15.3723312409989 | etot = -14.6424332452482 +426000 ekin = 0.227057395200028 | erot = 0.485036881514174 | epot = -15.354527521936 | etot = -14.6424332452218 +427000 ekin = 0.239755526228602 | erot = 0.457299221560653 | epot = -15.3394879929934 | etot = -14.6424332452042 +428000 ekin = 0.252922416271923 | erot = 0.432153058134052 | epot = -15.3275087196016 | etot = -14.6424332451956 +429000 ekin = 0.266190667181531 | erot = 0.410120192007372 | epot = -15.3187441043849 | etot = -14.642433245196 +430000 ekin = 0.279148248287616 | erot = 0.391625457761957 | epot = -15.3132069512549 | etot = -14.6424332452053 +431000 ekin = 0.291352495295092 | erot = 0.376989149810484 | epot = -15.3107748903279 | etot = -14.6424332452223 +432000 ekin = 0.302347287571197 | erot = 0.366422254466197 | epot = -15.311202787284 | etot = -14.6424332452466 +433000 ekin = 0.311682921771834 | erot = 0.360024429012416 | epot = -15.3141405960599 | etot = -14.6424332452756 +434000 ekin = 0.318937954387398 | erot = 0.357784738270779 | epot = -15.3191559379664 | etot = -14.6424332453082 +435000 ekin = 0.323742037714837 | erot = 0.359585207272863 | epot = -15.3257604903308 | etot = -14.6424332453431 +436000 ekin = 0.325798554031316 | erot = 0.365207245305789 | epot = -15.3334390447156 | etot = -14.6424332453785 +437000 ekin = 0.324905697097303 | erot = 0.374340922349983 | epot = -15.3416798648586 | etot = -14.6424332454113 +438000 ekin = 0.320974589858357 | erot = 0.386596930160468 | epot = -15.3500047654588 | etot = -14.64243324544 +439000 ekin = 0.314043077746361 | erot = 0.401520852185505 | epot = -15.3579971753956 | etot = -14.6424332454637 +440000 ekin = 0.304283988020539 | erot = 0.41860913221399 | epot = -15.3653263657148 | etot = -14.6424332454802 +441000 ekin = 0.292006859111611 | erot = 0.437325916193047 | epot = -15.3717660207934 | etot = -14.6424332454888 +442000 ekin = 0.277652365815072 | erot = 0.457119792518877 | epot = -15.3772054038232 | etot = -14.6424332454893 +443000 ekin = 0.261778853590747 | erot = 0.477439412175799 | epot = -15.3816515112488 | etot = -14.6424332454822 +444000 ekin = 0.245040553434245 | erot = 0.497747053376455 | epot = -15.3852208522799 | etot = -14.6424332454692 +445000 ekin = 0.22815726042029 | erot = 0.517529408202492 | epot = -15.3881199140742 | etot = -14.6424332454515 +446000 ekin = 0.211875681729375 | erot = 0.536305196856599 | epot = -15.3906141240179 | etot = -14.6424332454319 +447000 ekin = 0.196923472681452 | erot = 0.553629632753464 | epot = -15.3929863508487 | etot = -14.6424332454138 +448000 ekin = 0.183958277880794 | erot = 0.569096233371 | epot = -15.3954877566523 | etot = -14.6424332454005 +449000 ekin = 0.173515771313211 | erot = 0.582336947151656 | epot = -15.3982859638601 | etot = -14.6424332453953 +450000 ekin = 0.16596236119942 | erot = 0.593021970145928 | epot = -15.4014175767459 | etot = -14.6424332454006 +451000 ekin = 0.161459280835239 | erot = 0.600860851249481 | epot = -15.4047533775022 | etot = -14.6424332454175 +452000 ekin = 0.159944578253891 | erot = 0.605606408076383 | epot = -15.4079842317757 | etot = -14.6424332454454 +453000 ekin = 0.161137653115343 | erot = 0.607062496368097 | epot = -15.410633394965 | etot = -14.6424332454815 +454000 ekin = 0.164567591513362 | erot = 0.605095779306141 | epot = -15.4120966163413 | etot = -14.6424332455218 +455000 ekin = 0.169622334209561 | erot = 0.599650455421321 | epot = -15.4117060351916 | etot = -14.6424332455607 +456000 ekin = 0.175611802350685 | erot = 0.590763702894581 | epot = -15.4088087508385 | etot = -14.6424332455932 +457000 ekin = 0.181835621982265 | erot = 0.578578749363229 | epot = -15.40284761696 | etot = -14.6424332456146 +458000 ekin = 0.187645727030889 | erot = 0.563352302649372 | epot = -15.3934312753016 | etot = -14.6424332456214 +459000 ekin = 0.192495880384907 | erot = 0.54545371714964 | epot = -15.380382843147 | etot = -14.6424332456124 +460000 ekin = 0.195973381637234 | erot = 0.525354597712022 | epot = -15.3637612249374 | etot = -14.6424332455881 +461000 ekin = 0.197811920991222 | erot = 0.503609203464283 | epot = -15.3438543700064 | etot = -14.6424332455509 +462000 ekin = 0.197887724919133 | erot = 0.480827560284776 | epot = -15.3211485307076 | etot = -14.6424332455037 +463000 ekin = 0.196203198485172 | erot = 0.457644248439133 | epot = -15.2962806923751 | etot = -14.6424332454508 +464000 ekin = 0.192863034125905 | erot = 0.434686220431894 | epot = -15.2699824999537 | etot = -14.6424332453959 +465000 ekin = 0.188047435822221 | erot = 0.412542760094015 | epot = -15.2430234412586 | etot = -14.6424332453423 +466000 ekin = 0.181986107552773 | erot = 0.39174001067487 | epot = -15.2161593635207 | etot = -14.642433245293 +467000 ekin = 0.174935400197984 | erot = 0.372721626737719 | epot = -15.1900902721857 | etot = -14.64243324525 +468000 ekin = 0.167159826102143 | erot = 0.355836258353913 | epot = -15.1654293296704 | etot = -14.6424332452144 +469000 ekin = 0.158918218022589 | erot = 0.34133189076746 | epot = -15.1426833539768 | etot = -14.6424332451868 +470000 ekin = 0.150454185653206 | erot = 0.329356584635659 | epot = -15.1222440154559 | etot = -14.642433245167 +471000 ekin = 0.141990180749416 | erot = 0.319964871778407 | epot = -15.1043882976824 | etot = -14.6424332451545 +472000 ekin = 0.13372435386821 | erot = 0.313128906246327 | epot = -15.089286505263 | etot = -14.6424332451484 +473000 ekin = 0.12582939810187 | erot = 0.308753392325055 | epot = -15.0770160355743 | etot = -14.6424332451474 +474000 ekin = 0.118452666363187 | erot = 0.306693264414364 | epot = -15.0675791759277 | etot = -14.6424332451502 +475000 ekin = 0.111716976218892 | erot = 0.306773053291038 | epot = -15.0609232746652 | etot = -14.6424332451553 +476000 ekin = 0.105721655633223 | erot = 0.308806833537935 | epot = -15.0569617343327 | etot = -14.6424332451616 +477000 ekin = 0.100543523675713 | erot = 0.312617617130682 | epot = -15.055594385974 | etot = -14.6424332451676 +478000 ekin = 0.0962376398644524 | erot = 0.31805505563592 | epot = -15.0567259406729 | etot = -14.6424332451726 +479000 ekin = 0.0928377950023796 | erot = 0.325010357031072 | epot = -15.0602813972091 | etot = -14.6424332451757 +480000 ekin = 0.0903568546344123 | erot = 0.333427427764652 | epot = -15.0662175275756 | etot = -14.6424332451766 +481000 ekin = 0.0887871989354825 | erot = 0.343309423711621 | epot = -15.074529867822 | etot = -14.6424332451749 +482000 ekin = 0.0881016191313879 | erot = 0.354720133059457 | epot = -15.085254997362 | etot = -14.6424332451711 +483000 ekin = 0.0882551127429667 | erot = 0.367779908275293 | epot = -15.0984682661837 | etot = -14.6424332451655 +484000 ekin = 0.0891880440123837 | erot = 0.382656193510863 | epot = -15.1142774826819 | etot = -14.6424332451586 +485000 ekin = 0.0908310739090695 | erot = 0.399549033149904 | epot = -15.1328133522102 | etot = -14.6424332451512 +486000 ekin = 0.0931120890965809 | erot = 0.418672269926982 | epot = -15.1542176041678 | etot = -14.6424332451442 +487000 ekin = 0.0959650526362282 | erot = 0.440231422324969 | epot = -15.1786297200997 | etot = -14.6424332451385 +488000 ekin = 0.09934026138313 | erot = 0.464399451388414 | epot = -15.2061729579063 | etot = -14.6424332451348 +489000 ekin = 0.103214957393528 | erot = 0.491291775407016 | epot = -15.2369399779348 | etot = -14.6424332451343 +490000 ekin = 0.107602676592561 | erot = 0.520941965501655 | epot = -15.2709778872321 | etot = -14.6424332451379 +491000 ekin = 0.112559247659633 | erot = 0.553279563919971 | epot = -15.3082720567263 | etot = -14.6424332451467 +492000 ekin = 0.118183136718381 | erot = 0.588111425310919 | epot = -15.3487278071915 | etot = -14.6424332451622 +493000 ekin = 0.124608040121107 | erot = 0.625107908280808 | epot = -15.3921491935878 | etot = -14.6424332451858 +494000 ekin = 0.131986393307421 | erot = 0.663795156036237 | epot = -15.4382147945631 | etot = -14.6424332452194 +495000 ekin = 0.140463823895351 | erot = 0.703554605722113 | epot = -15.4864516748821 | etot = -14.6424332452647 +496000 ekin = 0.150146408031555 | erot = 0.743630741562816 | epot = -15.5362103949171 | etot = -14.6424332453228 +497000 ekin = 0.161064579067727 | erot = 0.783147917316502 | epot = -15.5866457417786 | etot = -14.6424332453944 +498000 ekin = 0.173139219154636 | erot = 0.821136754971001 | epot = -15.6367092196045 | etot = -14.6424332454789 +499000 ekin = 0.186156317831577 | erot = 0.856570103854305 | epot = -15.6851596672597 | etot = -14.6424332455738 +500000 ekin = 0.199756195068125 | erot = 0.888407758271075 | epot = -15.7305971990145 | etot = -14.6424332456753 +501000 ekin = 0.213441517837528 | erot = 0.915648078729389 | epot = -15.7715228423447 | etot = -14.6424332457778 +502000 ekin = 0.226605416599141 | erot = 0.93738343364528 | epot = -15.8064220961188 | etot = -14.6424332458744 +503000 ekin = 0.238577508979596 | erot = 0.952855183120654 | epot = -15.833865938058 | etot = -14.6424332459578 +504000 ekin = 0.24868234701908 | erot = 0.961503066783773 | epot = -15.852618659824 | etot = -14.6424332460212 +505000 ekin = 0.256302488972939 | erot = 0.96300365636181 | epot = -15.8617393913938 | etot = -14.6424332460591 +506000 ekin = 0.26093758314799 | erot = 0.957293217915516 | epot = -15.8606640471316 | etot = -14.6424332460681 +507000 ekin = 0.262251679303339 | erot = 0.944571918253385 | epot = -15.8492568436041 | etot = -14.6424332460474 +508000 ekin = 0.260103184115661 | erot = 0.92528856492912 | epot = -15.8278249950432 | etot = -14.6424332459984 +509000 ekin = 0.254554875284732 | erot = 0.900107536932478 | epot = -15.7970956581425 | etot = -14.6424332459253 +510000 ekin = 0.245864483352381 | erot = 0.86986171798002 | epot = -15.7581594471659 | etot = -14.6424332458335 +511000 ekin = 0.234458914530907 | erot = 0.835496660121178 | epot = -15.7123888203816 | etot = -14.6424332457296 +512000 ekin = 0.220896820243755 | erot = 0.798011684060757 | epot = -15.6613417499247 | etot = -14.6424332456202 +513000 ekin = 0.205824805091356 | erot = 0.758403224573394 | epot = -15.6066612751765 | etot = -14.6424332455118 +514000 ekin = 0.189932244119312 | erot = 0.717614706855625 | epot = -15.5499801963846 | etot = -14.6424332454096 +515000 ekin = 0.173908748202557 | erot = 0.676495918868222 | epot = -15.4928379123889 | etot = -14.6424332453181 +516000 ekin = 0.158407108511411 | erot = 0.63577351602134 | epot = -15.4366138697731 | etot = -14.6424332452404 +517000 ekin = 0.144013350185933 | erot = 0.596033149114553 | epot = -15.3824797444789 | etot = -14.6424332451784 +518000 ekin = 0.131224514119668 | erot = 0.55771282568585 | epot = -15.3313705849382 | etot = -14.6424332451327 +519000 ekin = 0.120434042407116 | erot = 0.521106495595107 | epot = -15.2839737831051 | etot = -14.6424332451028 +520000 ekin = 0.111924165177635 | erot = 0.486376443197646 | epot = -15.240733853463 | etot = -14.6424332450877 +521000 ekin = 0.105864424816456 | erot = 0.453572806058813 | epot = -15.2018704759605 | etot = -14.6424332450853 +522000 ekin = 0.102315362067633 | erot = 0.422658367130362 | epot = -15.1674069742913 | etot = -14.6424332450933 +523000 ekin = 0.101236366465094 | erot = 0.393536647096269 | epot = -15.1372062586706 | etot = -14.6424332451092 +524000 ekin = 0.102496717236358 | erot = 0.366081244307823 | epot = -15.1110112066744 | etot = -14.6424332451302 +525000 ekin = 0.105888887335355 | erot = 0.340164343214516 | epot = -15.0884864757035 | etot = -14.6424332451536 +526000 ekin = 0.111143247849968 | erot = 0.315682368378613 | epot = -15.0692588614059 | etot = -14.6424332451774 +527000 ekin = 0.117943398961207 | erot = 0.292576937806905 | epot = -15.0529535819675 | etot = -14.6424332451994 +528000 ekin = 0.125941474254371 | erot = 0.270849598243589 | epot = -15.0392243177162 | etot = -14.6424332452183 +529000 ekin = 0.134772916008756 | erot = 0.250569317238961 | epot = -15.0277754784808 | etot = -14.642433245233 +530000 ekin = 0.144070383401965 | erot = 0.231872340651302 | epot = -15.0183759692967 | etot = -14.6424332452434 +531000 ekin = 0.153476601968781 | erot = 0.214954741433939 | epot = -15.0108645886523 | etot = -14.6424332452495 +532000 ekin = 0.162656054076991 | erot = 0.200058697647332 | epot = -15.0051479969763 | etot = -14.642433245252 +533000 ekin = 0.171305419079578 | erot = 0.18745414318241 | epot = -15.0011928075133 | etot = -14.6424332452513 +534000 ekin = 0.179162595538559 | erot = 0.177417842692309 | epot = -14.9990136834797 | etot = -14.6424332452488 +535000 ekin = 0.186014006484955 | erot = 0.17021209444076 | epot = -14.9986593461708 | etot = -14.6424332452451 +536000 ekin = 0.191699759238898 | erot = 0.166065149224471 | epot = -15.0001981537044 | etot = -14.642433245241 +537000 ekin = 0.196116169930243 | erot = 0.165155084977473 | epot = -15.003704500145 | etot = -14.6424332452373 +538000 ekin = 0.199215220532696 | erot = 0.167598364569312 | epot = -15.0092468303365 | etot = -14.6424332452345 +539000 ekin = 0.20100070966893 | erot = 0.173443713615195 | epot = -15.0168776685174 | etot = -14.6424332452333 +540000 ekin = 0.201521164037735 | erot = 0.182671367030132 | epot = -15.0266257763018 | etot = -14.6424332452339 +541000 ekin = 0.200859940141596 | erot = 0.195197211440065 | epot = -15.0384903968184 | etot = -14.6424332452368 +542000 ekin = 0.199123298889485 | erot = 0.210880936221535 | epot = -15.0524374803529 | etot = -14.6424332452419 +543000 ekin = 0.196427519384798 | erot = 0.229537017788165 | epot = -15.0683977824221 | etot = -14.6424332452492 +544000 ekin = 0.192886294946265 | erot = 0.25094720200201 | epot = -15.0862667422075 | etot = -14.6424332452593 +545000 ekin = 0.188599710888656 | erot = 0.274873110236005 | epot = -15.1059060663961 | etot = -14.6424332452715 +546000 ekin = 0.18364604524401 | erot = 0.301067663120887 | epot = -15.1271469536507 | etot = -14.6424332452858 +547000 ekin = 0.178077473819964 | erot = 0.329284179376543 | epot = -15.1497948984983 | etot = -14.6424332453018 +548000 ekin = 0.171920510268456 | erot = 0.359282253787671 | epot = -15.1736360093753 | etot = -14.6424332453191 +549000 ekin = 0.165181670578856 | erot = 0.390829837836003 | epot = -15.1984447537518 | etot = -14.6424332453369 +550000 ekin = 0.15785840865594 | erot = 0.423701326923092 | epot = -15.2239929809337 | etot = -14.6424332453547 +551000 ekin = 0.149954809005835 | erot = 0.457671882722257 | epot = -15.2500599370996 | etot = -14.6424332453715 +552000 ekin = 0.141500835822419 | erot = 0.492508662666464 | epot = -15.2764427438757 | etot = -14.6424332453869 +553000 ekin = 0.132573145480449 | erot = 0.527960055130273 | epot = -15.3029664460107 | etot = -14.6424332453999 +554000 ekin = 0.123314645146749 | erot = 0.563744383275372 | epot = -15.3294922738325 | etot = -14.6424332454104 +555000 ekin = 0.113949270900195 | erot = 0.599539792628959 | epot = -15.3559223089471 | etot = -14.642433245418 +556000 ekin = 0.104788088804118 | erot = 0.634977129568407 | epot = -15.3821984637958 | etot = -14.6424332454232 +557000 ekin = 0.0962230654738397 | erot = 0.669637513728588 | epot = -15.4082938246296 | etot = -14.6424332454272 +558000 ekin = 0.0887059614381524 | erot = 0.703055990484034 | epot = -15.4341951973535 | etot = -14.6424332454313 +559000 ekin = 0.0827118847692362 | erot = 0.734732129426798 | epot = -15.4598772596337 | etot = -14.6424332454377 +560000 ekin = 0.0786899547209647 | erot = 0.764147748400966 | epot = -15.4852709485704 | etot = -14.6424332454485 +561000 ekin = 0.0770067720584792 | erot = 0.790791153077553 | epot = -15.5102311706015 | etot = -14.6424332454654 +562000 ekin = 0.0778911706718854 | erot = 0.814186471630276 | epot = -15.5345108877916 | etot = -14.6424332454895 +563000 ekin = 0.0813901113631692 | erot = 0.833925925483943 | epot = -15.5577492823672 | etot = -14.6424332455201 +564000 ekin = 0.0873448530183735 | erot = 0.849702302566485 | epot = -15.5794804011401 | etot = -14.6424332455553 +565000 ekin = 0.0953935152513606 | erot = 0.861338569497979 | epot = -15.5991653303409 | etot = -14.6424332455915 +566000 ekin = 0.105001366117363 | erot = 0.868811531658242 | epot = -15.6162461434002 | etot = -14.6424332456246 +567000 ekin = 0.11551478920907 | erot = 0.872266750929345 | epot = -15.6302147857879 | etot = -14.6424332456494 +568000 ekin = 0.126230320989268 | erot = 0.872022546762513 | epot = -15.6406861134138 | etot = -14.642433245662 +569000 ekin = 0.13646757520452 | erot = 0.868561781939776 | epot = -15.6474626028035 | etot = -14.6424332456592 +570000 ekin = 0.145634823228517 | erot = 0.862511177264942 | epot = -15.6505792461335 | etot = -14.6424332456401 +571000 ekin = 0.153278250259444 | erot = 0.85460899135856 | epot = -15.6503204872235 | etot = -14.6424332456055 +572000 ekin = 0.159109636953228 | erot = 0.845662918619192 | epot = -15.6472058011307 | etot = -14.6424332455583 +573000 ekin = 0.163011362016512 | erot = 0.836500892322368 | epot = -15.6419454998419 | etot = -14.642433245503 +574000 ekin = 0.165021239079037 | erot = 0.827918058207513 | epot = -15.6353725427317 | etot = -14.6424332454451 +575000 ekin = 0.165302195907189 | erot = 0.820623479706097 | epot = -15.6283589210035 | etot = -14.6424332453902 +576000 ekin = 0.164102988099436 | erot = 0.815190165400348 | epot = -15.6217263988437 | etot = -14.642433245344 +577000 ekin = 0.161716152385033 | erot = 0.812011817945282 | epot = -15.6161612156414 | etot = -14.6424332453111 +578000 ekin = 0.158438569369342 | erot = 0.811269345694562 | epot = -15.6121411603589 | etot = -14.642433245295 +579000 ekin = 0.154538688866582 | erot = 0.812909695779756 | epot = -15.609881629944 | etot = -14.6424332452977 +580000 ekin = 0.150232988451456 | erot = 0.816638977239882 | epot = -15.6093052110108 | etot = -14.6424332453195 +581000 ekin = 0.145672809811769 | erot = 0.821931135408107 | epot = -15.610037190579 | etot = -14.6424332453591 +582000 ekin = 0.140941476788221 | erot = 0.828052590347089 | epot = -15.6114273125489 | etot = -14.6424332454136 +583000 ekin = 0.136060602595884 | erot = 0.834102246891801 | epot = -15.6125960949663 | etot = -14.6424332454786 +584000 ekin = 0.131003759893416 | erot = 0.839065139153076 | epot = -15.6125021445954 | etot = -14.6424332455489 +585000 ekin = 0.125715216480047 | erot = 0.841876757443314 | epot = -15.610025219542 | etot = -14.6424332456187 +586000 ekin = 0.120131224766283 | erot = 0.841493945660697 | epot = -15.6040584161089 | etot = -14.6424332456819 +587000 ekin = 0.114201380569862 | erot = 0.836967317747552 | epot = -15.5936019440503 | etot = -14.6424332457329 +588000 ekin = 0.107907808224941 | erot = 0.82750959597709 | epot = -15.577850649969 | etot = -14.642433245767 +589000 ekin = 0.101280337908465 | erot = 0.812554260667714 | epot = -15.5562678443569 | etot = -14.6424332457808 +590000 ekin = 0.0944063548781498 | erot = 0.791799488415112 | epot = -15.5286390890655 | etot = -14.6424332457722 +591000 ekin = 0.0874345511051164 | erot = 0.765233519218438 | epot = -15.4951013160648 | etot = -14.6424332457413 +592000 ekin = 0.0805723392090151 | erot = 0.733139214281057 | epot = -15.4561447991796 | etot = -14.6424332456895 +593000 ekin = 0.0740771594091624 | erot = 0.696077455345293 | epot = -15.4125878603745 | etot = -14.6424332456201 +594000 ekin = 0.0682423089615835 | erot = 0.654850963355498 | epot = -15.3655265178546 | etot = -14.6424332455375 +595000 ekin = 0.0633782539035135 | erot = 0.610451848321739 | epot = -15.3162633476725 | etot = -14.6424332454472 +596000 ekin = 0.0597906540673872 | erot = 0.563997548399991 | epot = -15.2662214478226 | etot = -14.6424332453552 +597000 ekin = 0.0577565493651072 | erot = 0.516660644083797 | epot = -15.2168504387165 | etot = -14.6424332452676 +598000 ekin = 0.0575003158564822 | erot = 0.469598294353737 | epot = -15.1695318554 | etot = -14.6424332451897 +599000 ekin = 0.0591710965315271 | erot = 0.423886769451641 | epot = -15.1254911111098 | etot = -14.6424332451266 +600000 ekin = 0.0628234356919084 | erot = 0.380465849282374 | epot = -15.085722530056 | etot = -14.6424332450817 +601000 ekin = 0.0684027903404234 | erot = 0.340096852290236 | epot = -15.0509328876879 | etot = -14.6424332450572 +602000 ekin = 0.0757374499151454 | erot = 0.303336891510158 | epot = -15.0215075864789 | etot = -14.6424332450536 +603000 ekin = 0.0845381560125067 | erot = 0.270530726253859 | epot = -14.9975021273365 | etot = -14.6424332450701 +604000 ekin = 0.0944063594091286 | erot = 0.241820347964902 | epot = -14.9786599524778 | etot = -14.6424332451038 +605000 ekin = 0.10485156246129 | erot = 0.217171224792453 | epot = -14.9644560324042 | etot = -14.6424332451505 +606000 ekin = 0.115317556389963 | erot = 0.19641293035746 | epot = -14.9541637319522 | etot = -14.6424332452047 +607000 ekin = 0.125216580352814 | erot = 0.179290709848685 | epot = -14.9469405354619 | etot = -14.6424332452604 +608000 ekin = 0.133969542489555 | erot = 0.165523445158836 | epot = -14.9419262329593 | etot = -14.6424332453109 +609000 ekin = 0.141049537027034 | erot = 0.154862582266178 | epot = -14.9383453646431 | etot = -14.6424332453499 +610000 ekin = 0.146025095174092 | erot = 0.1471460408894 | epot = -14.9356043814358 | etot = -14.6424332453723 +611000 ekin = 0.148599079333654 | erot = 0.142341118194537 | epot = -14.9333734429025 | etot = -14.6424332453743 +612000 ekin = 0.148639027540038 | erot = 0.140571068728109 | epot = -14.9316433416225 | etot = -14.6424332453543 +613000 ekin = 0.146195193891189 | erot = 0.14212144139606 | epot = -14.9307498806004 | etot = -14.6424332453132 +614000 ekin = 0.141503544703117 | erot = 0.147424293659367 | epot = -14.9313610836164 | etot = -14.6424332452539 +615000 ekin = 0.134972482667994 | erot = 0.157020849768205 | epot = -14.9344265776182 | etot = -14.642433245182 +616000 ekin = 0.127153892886345 | erot = 0.171505679771382 | epot = -14.9410928177621 | etot = -14.6424332451044 +617000 ekin = 0.118700960496639 | erot = 0.191457667913243 | epot = -14.9525918734392 | etot = -14.6424332450293 +618000 ekin = 0.110316794781978 | erot = 0.217364584488656 | epot = -14.9701146242355 | etot = -14.6424332449648 +619000 ekin = 0.102698942666746 | erot = 0.249548776229802 | epot = -14.9946809638153 | etot = -14.6424332449188 +620000 ekin = 0.0964852203328029 | erot = 0.28810131748882 | epot = -15.0270197827189 | etot = -14.6424332448972 +621000 ekin = 0.0922059091543824 | erot = 0.332831044361685 | epot = -15.0674701984207 | etot = -14.6424332449047 +622000 ekin = 0.0902463647122828 | erot = 0.383233451857076 | epot = -15.1159130615124 | etot = -14.6424332449431 +623000 ekin = 0.0908226920728038 | erot = 0.438482716259981 | epot = -15.1717386533448 | etot = -14.642433245012 +624000 ekin = 0.0939716062548715 | erot = 0.497448307331879 | epot = -15.2338531586956 | etot = -14.6424332451088 +625000 ekin = 0.0995541611252495 | erot = 0.55873588677621 | epot = -15.3007232931297 | etot = -14.6424332452283 +626000 ekin = 0.107271859328467 | erot = 0.620750477447864 | epot = -15.37045558214 | etot = -14.6424332453637 +627000 ekin = 0.116692826740179 | erot = 0.681778220892588 | epot = -15.4409042931397 | etot = -14.642433245507 +628000 ekin = 0.127285245275851 | erot = 0.740081431761277 | epot = -15.5097999226863 | etot = -14.6424332456492 +629000 ekin = 0.138455039155779 | erot = 0.794000196762996 | epot = -15.5748884817003 | etot = -14.6424332457815 +630000 ekin = 0.14958484293864 | erot = 0.842052640233787 | epot = -15.6340707290682 | etot = -14.6424332458958 +631000 ekin = 0.160071499854153 | erot = 0.883025442872994 | epot = -15.6855301887124 | etot = -14.6424332459852 +632000 ekin = 0.169359720293479 | erot = 0.916046503422886 | epot = -15.7278394697615 | etot = -14.6424332460451 +633000 ekin = 0.176970053692838 | erot = 0.940632922938759 | epot = -15.7600362227044 | etot = -14.6424332460728 +634000 ekin = 0.18251996128985 | erot = 0.956709735133355 | epot = -15.7816629424915 | etot = -14.6424332460683 +635000 ekin = 0.185737466035171 | erot = 0.964597760207225 | epot = -15.7927684722762 | etot = -14.6424332460338 +636000 ekin = 0.186467519302491 | erot = 0.964972204258569 | epot = -15.7938729695347 | etot = -14.6424332459737 +637000 ekin = 0.184671774603369 | erot = 0.958796660379843 | epot = -15.7859016808768 | etot = -14.6424332458936 +638000 ekin = 0.18042282577668 | erot = 0.947239527077098 | epot = -15.770095598654 | etot = -14.6424332458002 +639000 ekin = 0.173894119063272 | erot = 0.931581224200833 | epot = -15.7479085889646 | etot = -14.6424332457005 +640000 ekin = 0.165346701826059 | erot = 0.913120838758217 | epot = -15.720900786185 | etot = -14.6424332456007 +641000 ekin = 0.155113786101867 | erot = 0.893090060094414 | epot = -15.6906370917029 | etot = -14.6424332455066 +642000 ekin = 0.143583869242346 | erot = 0.872580710310524 | epot = -15.6585978249756 | etot = -14.6424332454227 +643000 ekin = 0.131182953687712 | erot = 0.85249016805802 | epot = -15.626106367098 | etot = -14.6424332453522 +644000 ekin = 0.118356305759397 | erot = 0.833486853993089 | epot = -15.5942764050497 | etot = -14.6424332452972 +645000 ekin = 0.105550209083444 | erot = 0.815995971214604 | epot = -15.5639794255564 | etot = -14.6424332452583 +646000 ekin = 0.0931942744180207 | erot = 0.800204061931992 | epot = -15.5358315815853 | etot = -14.6424332452353 +647000 ekin = 0.0816850001788838 | erot = 0.786079744440617 | epot = -15.5101979898464 | etot = -14.6424332452269 +648000 ekin = 0.0713713598428998 | erot = 0.773407243191854 | epot = -15.4872118482658 | etot = -14.6424332452311 +649000 ekin = 0.0625431628711437 | erot = 0.761828976528577 | epot = -15.466805384645 | etot = -14.6424332452453 +650000 ekin = 0.0554227735501042 | erot = 0.750893453411344 | epot = -15.4487494722283 | etot = -14.6424332452669 +651000 ekin = 0.0501605027659902 | erot = 0.740104978445366 | epot = -15.4326987265041 | etot = -14.6424332452927 +652000 ekin = 0.0468336713668948 | erot = 0.728972100417369 | epot = -15.4182390171042 | etot = -14.64243324532 +653000 ekin = 0.0454490492583012 | erot = 0.71705228594169 | epot = -15.4049345805459 | etot = -14.6424332453459 +654000 ekin = 0.0459481524956013 | erot = 0.703990869780751 | epot = -15.3923722676445 | etot = -14.6424332453682 +655000 ekin = 0.0482147495301563 | erot = 0.689552835103781 | epot = -15.3802008300186 | etot = -14.6424332453846 +656000 ekin = 0.052083876127999 | erot = 0.6736463327468 | epot = -15.3681634542687 | etot = -14.6424332453939 +657000 ekin = 0.0573516620867098 | erot = 0.656337023113139 | epot = -15.3561219305948 | etot = -14.6424332453949 +658000 ekin = 0.0637853134946659 | erot = 0.637852348218005 | epot = -15.3440709071003 | etot = -14.6424332453876 +659000 ekin = 0.0711326702887129 | erot = 0.618574815847064 | epot = -15.3321407315083 | etot = -14.6424332453725 +660000 ekin = 0.0791308828116024 | erot = 0.599023454708815 | epot = -15.3205875828713 | etot = -14.6424332453509 +661000 ekin = 0.0875139366244679 | erot = 0.579822939748233 | epot = -15.3097701216978 | etot = -14.6424332453251 +662000 ekin = 0.0960190004205311 | erot = 0.561660610348993 | epot = -15.3001128560677 | etot = -14.6424332452982 +663000 ekin = 0.104391848885269 | erot = 0.54523274605647 | epot = -15.2920578402154 | etot = -14.6424332452737 +664000 ekin = 0.112391863389534 | erot = 0.531182949320087 | epot = -15.286008057965 | etot = -14.6424332452554 +665000 ekin = 0.119797262719802 | erot = 0.520037124798746 | epot = -15.2822676327654 | etot = -14.6424332452468 +666000 ekin = 0.126411190061237 | erot = 0.512141060962394 | epot = -15.2809854962748 | etot = -14.6424332452511 +667000 ekin = 0.132069035722096 | erot = 0.507607681730268 | epot = -15.2821099627224 | etot = -14.64243324527 +668000 ekin = 0.13664691453854 | erot = 0.506281315754884 | epot = -15.2853614755972 | etot = -14.6424332453038 +669000 ekin = 0.140070616008884 | erot = 0.507725566171511 | epot = -15.2902294275315 | etot = -14.6424332453511 +670000 ekin = 0.142323740902266 | erot = 0.511239425097731 | epot = -15.2959964114084 | etot = -14.6424332454084 +671000 ekin = 0.143453306298606 | erot = 0.515903234043229 | epot = -15.3017897858128 | etot = -14.642433245471 +672000 ekin = 0.143571012728166 | erot = 0.520652256715664 | epot = -15.3066565149767 | etot = -14.6424332455328 +673000 ekin = 0.142848733833156 | erot = 0.52437156335394 | epot = -15.3096535427749 | etot = -14.6424332455878 +674000 ekin = 0.1415076132746 | erot = 0.526002362927187 | epot = -15.3099432218319 | etot = -14.6424332456301 +675000 ekin = 0.13980130282334 | erot = 0.524647629020819 | epot = -15.3068821774991 | etot = -14.6424332456549 +676000 ekin = 0.137995095209388 | erot = 0.519664439037725 | epot = -15.3000927799067 | etot = -14.6424332456596 +677000 ekin = 0.136343677284998 | erot = 0.510732098514415 | epot = -15.2895090214424 | etot = -14.642433245643 +678000 ekin = 0.135070664123473 | erot = 0.497888575253319 | epot = -15.2753924849829 | etot = -14.6424332456061 +679000 ekin = 0.134352810446714 | erot = 0.481532294129922 | epot = -15.2583183501282 | etot = -14.6424332455516 +680000 ekin = 0.134310862658442 | erot = 0.462390968603332 | epot = -15.2391350767452 | etot = -14.6424332454834 +681000 ekin = 0.135007638926465 | erot = 0.441462941783532 | epot = -15.2189038261164 | etot = -14.6424332454064 +682000 ekin = 0.136452461528359 | erot = 0.419938865037162 | epot = -15.1988245718911 | etot = -14.6424332453256 +683000 ekin = 0.138609887401901 | erot = 0.399112293315355 | epot = -15.1801554259633 | etot = -14.642433245246 +684000 ekin = 0.141410065652158 | erot = 0.380287181762659 | epot = -15.1641304925878 | etot = -14.642433245173 +685000 ekin = 0.144758102725849 | erot = 0.364688846299896 | epot = -15.1518801941367 | etot = -14.6424332451109 +686000 ekin = 0.148540467122542 | erot = 0.353383275614958 | epot = -15.1443569878014 | etot = -14.6424332450639 +687000 ekin = 0.152627512101174 | erot = 0.347208212231079 | epot = -15.1422689693677 | etot = -14.6424332450355 +688000 ekin = 0.156872371009907 | erot = 0.346718408270883 | epot = -15.1460240243093 | etot = -14.6424332450285 +689000 ekin = 0.161107527975576 | erot = 0.352146941114484 | epot = -15.1556877141346 | etot = -14.6424332450445 +690000 ekin = 0.165141087380535 | erot = 0.363384304940302 | epot = -15.1709586374048 | etot = -14.642433245084 +691000 ekin = 0.16875504264806 | erot = 0.379976931153832 | epot = -15.1911652189475 | etot = -14.6424332451456 +692000 ekin = 0.171707649701815 | erot = 0.401146558394006 | epot = -15.2152874533222 | etot = -14.6424332452264 +693000 ekin = 0.173741393440444 | erot = 0.425831232783773 | epot = -15.2420058715459 | etot = -14.6424332453217 +694000 ekin = 0.174597110621473 | erot = 0.452747528134232 | epot = -15.2697778841809 | etot = -14.6424332454252 +695000 ekin = 0.174033757468432 | erot = 0.480471830915669 | epot = -15.2969388339132 | etot = -14.6424332455291 +696000 ekin = 0.171852263360605 | erot = 0.507536398150921 | epot = -15.3218219071368 | etot = -14.6424332456253 +697000 ekin = 0.167921065286616 | erot = 0.532533688685243 | epot = -15.3428879996772 | etot = -14.6424332457054 +698000 ekin = 0.162200409472727 | erot = 0.55422061991701 | epot = -15.3588542751519 | etot = -14.6424332457621 +699000 ekin = 0.15476241571153 | erot = 0.5716133610199 | epot = -15.3688090225212 | etot = -14.6424332457897 +700000 ekin = 0.14580423000504 | erot = 0.584063387080082 | epot = -15.3723008628698 | etot = -14.6424332457847 +701000 ekin = 0.135652269555348 | erot = 0.591306922713837 | epot = -15.3693924380155 | etot = -14.6424332457463 +702000 ekin = 0.124756460204831 | erot = 0.59348246434204 | epot = -15.3606721702235 | etot = -14.6424332456766 +703000 ekin = 0.113674325949313 | erot = 0.591114401850656 | epot = -15.3472219733804 | etot = -14.6424332455805 +704000 ekin = 0.10304567594439 | erot = 0.585064323190966 | epot = -15.3305432446002 | etot = -14.6424332454648 +705000 ekin = 0.0935593581958762 | erot = 0.576454826529771 | epot = -15.3124474300639 | etot = -14.6424332453383 +706000 ekin = 0.0859140824287833 | erot = 0.566573150252444 | epot = -15.2949204778916 | etot = -14.6424332452103 +707000 ekin = 0.0807756759567746 | erot = 0.556763427605772 | epot = -15.2799723486536 | etot = -14.642433245091 +708000 ekin = 0.0787333622616091 | erot = 0.548316855287971 | epot = -15.2694834625388 | etot = -14.6424332449892 +709000 ekin = 0.0802577669172368 | erot = 0.542368667950884 | epot = -15.2650596797811 | etot = -14.642433244913 +710000 ekin = 0.0856633545554253 | erot = 0.539809747046289 | epot = -15.2679063464703 | etot = -14.6424332448686 +711000 ekin = 0.0950778519056264 | erot = 0.541219180888341 | epot = -15.2787302776541 | etot = -14.6424332448601 +712000 ekin = 0.108420876625267 | erot = 0.546822307908336 | epot = -15.2976764294225 | etot = -14.6424332448889 +713000 ekin = 0.125393451698069 | erot = 0.556476834654442 | epot = -15.3243035313066 | etot = -14.642433244954 +714000 ekin = 0.145479367624701 | erot = 0.569687600115953 | epot = -15.3576002127927 | etot = -14.642433245052 +715000 ekin = 0.167958541120038 | erot = 0.585648522299648 | epot = -15.3960403085969 | etot = -14.6424332451773 +716000 ekin = 0.191931735854292 | erot = 0.603308292527993 | epot = -15.4376732737045 | etot = -14.6424332453222 +717000 ekin = 0.216355400179768 | erot = 0.621454592033853 | epot = -15.4802432376918 | etot = -14.6424332454782 +718000 ekin = 0.240085056513064 | erot = 0.638810139728766 | epot = -15.5213284418775 | etot = -14.6424332456357 +719000 ekin = 0.261925698577658 | erot = 0.654132895983949 | epot = -15.5584918403468 | etot = -14.6424332457852 +720000 ekin = 0.280687969313511 | erot = 0.666312379865697 | epot = -15.5894335950967 | etot = -14.6424332459175 +721000 ekin = 0.295249345590605 | erot = 0.674454385927248 | epot = -15.6121369775423 | etot = -14.6424332460244 +722000 ekin = 0.304619886334631 | erot = 0.677947410255691 | epot = -15.625000542689 | etot = -14.6424332460987 +723000 ekin = 0.308011983728238 | erot = 0.676505724572098 | epot = -15.626950954435 | etot = -14.6424332461346 +724000 ekin = 0.304912667283913 | erot = 0.670186105902335 | epot = -15.6175320193145 | etot = -14.6424332461282 +725000 ekin = 0.295155116710332 | erot = 0.659377522493187 | epot = -15.5969658852808 | etot = -14.6424332460772 +726000 ekin = 0.278983134898071 | erot = 0.644765363163033 | epot = -15.5661817440431 | etot = -14.642433245982 +727000 ekin = 0.257098790791563 | erot = 0.627273860368268 | epot = -15.5268058970054 | etot = -14.6424332458455 +728000 ekin = 0.230680158271426 | erot = 0.607992016186298 | epot = -15.4811054201321 | etot = -14.6424332456743 +729000 ekin = 0.201354496272596 | erot = 0.588089464040467 | epot = -15.431877205792 | etot = -14.6424332454789 +730000 ekin = 0.171114103974836 | erot = 0.568729214721698 | epot = -15.3822765639703 | etot = -14.6424332452738 +731000 ekin = 0.142168923907651 | erot = 0.550984135076315 | epot = -15.3355863040605 | etot = -14.6424332450765 +732000 ekin = 0.116742007096091 | erot = 0.535763349049021 | epot = -15.2949386010514 | etot = -14.6424332449063 +733000 ekin = 0.0968293027534119 | erot = 0.523753647326195 | epot = -15.2630161948611 | etot = -14.6424332447815 +734000 ekin = 0.0839596135584089 | erot = 0.515379592342255 | epot = -15.2417724506168 | etot = -14.6424332447161 +735000 ekin = 0.0789983701762997 | erot = 0.510784464198618 | epot = -15.2322160790924 | etot = -14.6424332447175 +736000 ekin = 0.0820355551921124 | erot = 0.509832642267912 | epot = -15.2343014422445 | etot = -14.6424332447845 +737000 ekin = 0.092382712385484 | erot = 0.512132550856022 | epot = -15.246948508149 | etot = -14.6424332449075 +738000 ekin = 0.108680448513128 | erot = 0.517077971027173 | epot = -15.2681916646103 | etot = -14.64243324507 +739000 ekin = 0.129093715682691 | erot = 0.523904364925655 | epot = -15.2954313258603 | etot = -14.642433245252 +740000 ekin = 0.151555277793326 | erot = 0.531755895778055 | epot = -15.3257444190045 | etot = -14.6424332454331 +741000 ekin = 0.174012721806035 | erot = 0.539758083451399 | epot = -15.3562040508525 | etot = -14.6424332455951 +742000 ekin = 0.194640916830793 | erot = 0.547090549697037 | epot = -15.384164712252 | etot = -14.6424332457242 +743000 ekin = 0.211995737397977 | erot = 0.553054125335024 | epot = -15.4074831085446 | etot = -14.6424332458116 +744000 ekin = 0.225100508722008 | erot = 0.557126762307225 | epot = -15.4246605168831 | etot = -14.6424332458539 +745000 ekin = 0.233469424485825 | erot = 0.559003260236789 | epot = -15.4349059305745 | etot = -14.6424332458519 +746000 ekin = 0.23707991346408 | erot = 0.558614810498058 | epot = -15.4381279697723 | etot = -14.6424332458102 +747000 ekin = 0.236308652983949 | erot = 0.556125790081372 | epot = -15.4348676888016 | etot = -14.6424332457363 +748000 ekin = 0.231845097886983 | erot = 0.551907079329025 | epot = -15.4261854228555 | etot = -14.6424332456395 +749000 ekin = 0.224593843483339 | erot = 0.546487360028757 | epot = -15.4135144490424 | etot = -14.6424332455303 +750000 ekin = 0.215574369391403 | erot = 0.540486233484167 | epot = -15.3984938482956 | etot = -14.64243324542 +751000 ekin = 0.205824583426058 | erot = 0.534535356763698 | epot = -15.382793185509 | etot = -14.6424332453192 +752000 ekin = 0.196313335741561 | erot = 0.52919581521731 | epot = -15.3679423961964 | etot = -14.6424332452375 +753000 ekin = 0.187866475787076 | erot = 0.524881252730185 | epot = -15.3551809736995 | etot = -14.6424332451822 +754000 ekin = 0.181110613625657 | erot = 0.521796491095279 | epot = -15.345340349879 | etot = -14.6424332451581 +755000 ekin = 0.176438042203778 | erot = 0.519900210803623 | epot = -15.3387714981735 | etot = -14.6424332451661 +756000 ekin = 0.173994962646486 | erot = 0.518897676280608 | epot = -15.3353258841311 | etot = -14.642433245204 +757000 ekin = 0.173693190270073 | erot = 0.518265706177119 | epot = -15.3343921417132 | etot = -14.642433245266 +758000 ekin = 0.175243155014324 | erot = 0.517307659815294 | epot = -15.3349840601735 | etot = -14.6424332453439 +759000 ekin = 0.178203703092602 | erot = 0.515231902157482 | epot = -15.3358688506779 | etot = -14.6424332454278 +760000 ekin = 0.182042463548487 | erot = 0.51124383794149 | epot = -15.3357195469977 | etot = -14.6424332455077 +761000 ekin = 0.186199747761053 | erot = 0.50463982554006 | epot = -15.3332728188755 | etot = -14.6424332455744 +762000 ekin = 0.190149235945104 | erot = 0.494891409026585 | epot = -15.3274738905921 | etot = -14.6424332456204 +763000 ekin = 0.193449921094625 | erot = 0.481710238280476 | epot = -15.3175934050158 | etot = -14.6424332456407 +764000 ekin = 0.195785552426496 | erot = 0.465087294345703 | epot = -15.3033060924053 | etot = -14.6424332456331 +765000 ekin = 0.196989678184872 | erot = 0.445303873487263 | epot = -15.2847267972702 | etot = -14.6424332455981 +766000 ekin = 0.197055919182987 | erot = 0.422915440288454 | epot = -15.2624046050099 | etot = -14.6424332455385 +767000 ekin = 0.19613407649406 | erot = 0.398712320920584 | epot = -15.2372796428736 | etot = -14.6424332454589 +768000 ekin = 0.194513096652813 | erot = 0.37366293895697 | epot = -15.2106092809754 | etot = -14.6424332453656 +769000 ekin = 0.192592017627635 | erot = 0.348845887484862 | epot = -15.183871150378 | etot = -14.6424332452655 +770000 ekin = 0.190840163686923 | erot = 0.325376840212478 | epot = -15.1586502490658 | etot = -14.6424332451664 +771000 ekin = 0.189748397228249 | erot = 0.304335529900872 | epot = -15.1365171722054 | etot = -14.6424332450763 +772000 ekin = 0.18977434185156 | erot = 0.286697153922422 | epot = -15.1189047407765 | etot = -14.6424332450026 +773000 ekin = 0.191286034501482 | erot = 0.273271857838015 | epot = -15.1069911372911 | etot = -14.6424332449516 +774000 ekin = 0.194510000609465 | erot = 0.264655458971731 | epot = -15.1015987045099 | etot = -14.6424332449287 +775000 ekin = 0.199490639679827 | erot = 0.261194193157327 | epot = -15.1031180777734 | etot = -14.6424332449363 +776000 ekin = 0.206067477065984 | erot = 0.26296580393673 | epot = -15.1114665259772 | etot = -14.6424332449745 +777000 ekin = 0.213875019086146 | erot = 0.269778568413633 | epot = -15.1260868325404 | etot = -14.6424332450407 +778000 ekin = 0.222366868965164 | erot = 0.281188790676632 | epot = -15.1459889047712 | etot = -14.6424332451294 +779000 ekin = 0.230862102268941 | erot = 0.2965359441758 | epot = -15.1698312916782 | etot = -14.6424332452334 +780000 ekin = 0.238608567019415 | erot = 0.314993169090579 | epot = -15.1960349814538 | etot = -14.6424332453438 +781000 ekin = 0.244855557741695 | erot = 0.335629445234049 | epot = -15.222918248427 | etot = -14.6424332454513 +782000 ekin = 0.248927612478521 | erot = 0.357478674283205 | epot = -15.2488395323088 | etot = -14.642433245547 +783000 ekin = 0.250291897529516 | erot = 0.379610269023755 | epot = -15.2723354121766 | etot = -14.6424332456234 +784000 ekin = 0.248613283253053 | erot = 0.401195731117637 | epot = -15.2922422600447 | etot = -14.642433245674 +785000 ekin = 0.243793133450592 | erot = 0.421566090460737 | epot = -15.3077924696064 | etot = -14.6424332456951 +786000 ekin = 0.23598950185229 | erot = 0.440255905200772 | epot = -15.3186786527377 | etot = -14.6424332456846 +787000 ekin = 0.225617610784087 | erot = 0.457030673426299 | epot = -15.3250815298539 | etot = -14.6424332456436 +788000 ekin = 0.213330260901152 | erot = 0.471895861690097 | epot = -15.3276593681662 | etot = -14.642433245575 +789000 ekin = 0.19997849967651 | erot = 0.485087183877581 | epot = -15.3274989290384 | etot = -14.6424332454844 +790000 ekin = 0.186553834702627 | erot = 0.497043141237974 | epot = -15.3260302213197 | etot = -14.6424332453791 +791000 ekin = 0.174114766792028 | erot = 0.508362048565589 | epot = -15.3249100606257 | etot = -14.6424332452681 +792000 ekin = 0.163702420431615 | erot = 0.519746739177318 | epot = -15.3258824047698 | etot = -14.6424332451609 +793000 ekin = 0.156252224966357 | erot = 0.531940822986537 | epot = -15.3306262930203 | etot = -14.6424332450674 +794000 ekin = 0.152510350035351 | erot = 0.545660777312736 | epot = -15.3406043723442 | etot = -14.6424332449961 +795000 ekin = 0.152964251158983 | erot = 0.561528326979184 | epot = -15.3569258230923 | etot = -14.6424332449541 +796000 ekin = 0.157795747358379 | erot = 0.58000757877651 | epot = -15.3802365710807 | etot = -14.6424332449459 +797000 ekin = 0.166862457859208 | erot = 0.601351255568297 | epot = -15.4106469584007 | etot = -14.6424332449732 +798000 ekin = 0.179709603433377 | erot = 0.625560121844245 | epot = -15.4477029703127 | etot = -14.642433245035 +799000 ekin = 0.195609966062416 | erot = 0.65235924717518 | epot = -15.4904024583651 | etot = -14.6424332451275 +800000 ekin = 0.213626158791744 | erot = 0.681194021872009 | epot = -15.5372534259083 | etot = -14.6424332452445 +801000 ekin = 0.232687040193829 | erot = 0.711247726384584 | epot = -15.5863680119569 | etot = -14.6424332453785 +802000 ekin = 0.251669429106226 | erot = 0.741480919833726 | epot = -15.6355835944605 | etot = -14.6424332455205 +803000 ekin = 0.269477067858271 | erot = 0.77069100841835 | epot = -15.6826013219381 | etot = -14.6424332456615 +804000 ekin = 0.2851105414574 | erot = 0.797588259155217 | epot = -15.7251320464048 | etot = -14.6424332457922 +805000 ekin = 0.297723982505655 | erot = 0.82088252879607 | epot = -15.7610397572062 | etot = -14.6424332459044 +806000 ekin = 0.306666387686443 | erot = 0.839373432909784 | epot = -15.7884730665875 | etot = -14.6424332459913 +807000 ekin = 0.311506975554881 | erot = 0.852035914442116 | epot = -15.8059761360445 | etot = -14.6424332460475 +808000 ekin = 0.31204517625202 | erot = 0.858093398524567 | epot = -15.8125718208467 | etot = -14.6424332460701 +809000 ekin = 0.308306642386009 | erot = 0.857071970755237 | epot = -15.8078118591995 | etot = -14.6424332460582 +810000 ekin = 0.3005272205585 | erot = 0.848831113925777 | epot = -15.7917915804977 | etot = -14.6424332460134 +811000 ekin = 0.289127204417746 | erot = 0.83356913861968 | epot = -15.7651295889766 | etot = -14.6424332459392 +812000 ekin = 0.274678427598231 | erot = 0.811804116491095 | epot = -15.7289157899298 | etot = -14.6424332458404 +813000 ekin = 0.257866835579171 | erot = 0.784333459541309 | epot = -15.684633540844 | etot = -14.6424332457235 +814000 ekin = 0.23945308058907 | erot = 0.752176980195558 | epot = -15.63406330638 | etot = -14.6424332455953 +815000 ekin = 0.220233415146299 | erot = 0.716509170266206 | epot = -15.5791758308753 | etot = -14.6424332454628 +816000 ekin = 0.201002751041202 | erot = 0.678586569747871 | epot = -15.5220225661217 | etot = -14.6424332453326 +817000 ekin = 0.18252126107488 | erot = 0.639675603864852 | epot = -15.4646301101504 | etot = -14.6424332452107 +818000 ekin = 0.165485401522705 | erot = 0.600985363831257 | epot = -15.4089040104563 | etot = -14.6424332451023 +819000 ekin = 0.150503789775637 | erot = 0.563608719248849 | epot = -15.356545754036 | etot = -14.6424332450115 +820000 ekin = 0.138078032174191 | erot = 0.528474068971486 | epot = -15.3089853460871 | etot = -14.6424332449414 +821000 ekin = 0.128588386726458 | erot = 0.496309093116269 | epot = -15.2673307247368 | etot = -14.6424332448941 +822000 ekin = 0.122284066133841 | erot = 0.467617125513468 | epot = -15.2323344365177 | etot = -14.6424332448704 +823000 ekin = 0.119278020922153 | erot = 0.442666228475553 | epot = -15.2043774942682 | etot = -14.6424332448705 +824000 ekin = 0.119546158602336 | erot = 0.421490682734476 | epot = -15.1834700862298 | etot = -14.642433244893 +825000 ekin = 0.122931110514093 | erot = 0.403904342218594 | epot = -15.1692686976687 | etot = -14.6424332449361 +826000 ekin = 0.129150803764777 | erot = 0.389525074993895 | epot = -15.1611091237552 | etot = -14.6424332449966 +827000 ekin = 0.137812176400527 | erot = 0.377809252263535 | epot = -15.1580546737348 | etot = -14.6424332450707 +828000 ekin = 0.148430331610601 | erot = 0.368094906955077 | epot = -15.1589584837195 | etot = -14.6424332451538 +829000 ekin = 0.160453205764727 | erot = 0.359651737503703 | epot = -15.1625381885089 | etot = -14.6424332452404 +830000 ekin = 0.173291382900529 | erot = 0.351735589536635 | epot = -15.1674602177621 | etot = -14.642433245325 +831000 ekin = 0.186352012967339 | erot = 0.343644456321088 | epot = -15.17242971469 | etot = -14.6424332454015 +832000 ekin = 0.199074924610278 | erot = 0.334772487912379 | epot = -15.1762806579876 | etot = -14.6424332454649 +833000 ekin = 0.210968084885577 | erot = 0.324658115180513 | epot = -15.1780594455764 | etot = -14.6424332455103 +834000 ekin = 0.22163875726204 | erot = 0.313022323434694 | epot = -15.1770943262316 | etot = -14.6424332455348 +835000 ekin = 0.230816330006794 | erot = 0.299793483319765 | epot = -15.1730430588635 | etot = -14.6424332455369 +836000 ekin = 0.238363132178559 | erot = 0.285116039954826 | epot = -15.1659124176508 | etot = -14.6424332455174 +837000 ekin = 0.244270841534548 | erot = 0.269341751254572 | epot = -15.1560458382684 | etot = -14.6424332454793 +838000 ekin = 0.248642320238245 | erot = 0.253003904099761 | epot = -15.144079469765 | etot = -14.642433245427 +839000 ekin = 0.251661569328948 | erot = 0.236776758984022 | epot = -15.1308715736795 | etot = -14.6424332453665 +840000 ekin = 0.253557306828097 | erot = 0.221424057159249 | epot = -15.1174146092912 | etot = -14.6424332453038 +841000 ekin = 0.254567562695129 | erot = 0.20774147574213 | epot = -15.1047422836817 | etot = -14.6424332452444 +842000 ekin = 0.254912814680555 | erot = 0.196498262353486 | epot = -15.0938443222266 | etot = -14.6424332451926 +843000 ekin = 0.25478313076125 | erot = 0.188382921786766 | epot = -15.0855992976989 | etot = -14.6424332451509 +844000 ekin = 0.254340789692162 | erot = 0.183956927272162 | epot = -15.0807309620847 | etot = -14.6424332451204 +845000 ekin = 0.253734932885183 | erot = 0.183619247980868 | epot = -15.0797874259671 | etot = -14.6424332451011 +846000 ekin = 0.253120504189248 | erot = 0.187583282240197 | epot = -15.0831370315218 | etot = -14.6424332450923 +847000 ekin = 0.252671650081459 | erot = 0.195866742639432 | epot = -15.0909716378146 | etot = -14.6424332450937 +848000 ekin = 0.252580915304066 | erot = 0.208294222463377 | epot = -15.103308382873 | etot = -14.6424332451056 +849000 ekin = 0.253039966843089 | erot = 0.224511555531961 | epot = -15.1199847675035 | etot = -14.6424332451285 +850000 ekin = 0.254204001794782 | erot = 0.244010590097847 | epot = -15.1406478370558 | etot = -14.6424332451632 +851000 ekin = 0.256148339024743 | erot = 0.266162563602639 | epot = -15.1647441478372 | etot = -14.6424332452098 +852000 ekin = 0.258829686440357 | erot = 0.290257858698255 | epot = -15.1915207904057 | etot = -14.6424332452671 +853000 ekin = 0.262064657830147 | erot = 0.315549558167899 | epot = -15.2200474613301 | etot = -14.642433245332 +854000 ekin = 0.265534116125842 | erot = 0.341297947736774 | epot = -15.2492653092626 | etot = -14.6424332454 +855000 ekin = 0.268815174658127 | erot = 0.36681300443161 | epot = -15.2780614245547 | etot = -14.642433245465 +856000 ekin = 0.271435486960143 | erot = 0.391492007902569 | epot = -15.3053607403836 | etot = -14.6424332455209 +857000 ekin = 0.272939108069131 | erot = 0.414849750475003 | epot = -15.3302221041064 | etot = -14.6424332455623 +858000 ekin = 0.272951155046072 | erot = 0.436539390690098 | epot = -15.3519237913214 | etot = -14.6424332455852 +859000 ekin = 0.271229880682515 | erot = 0.456362750061876 | epot = -15.3700258763321 | etot = -14.6424332455877 +860000 ekin = 0.267698633839345 | erot = 0.474269718463609 | epot = -15.3844015978732 | etot = -14.6424332455702 +861000 ekin = 0.262455001757423 | erot = 0.490347316011031 | epot = -15.3952355633033 | etot = -14.6424332455349 +862000 ekin = 0.255758797180063 | erot = 0.504799761302306 | epot = -15.4029918039677 | etot = -14.6424332454854 +863000 ekin = 0.248003564343451 | erot = 0.517921532815844 | epot = -15.4083583425857 | etot = -14.6424332454264 +864000 ekin = 0.239677655585439 | erot = 0.530065823506495 | epot = -15.412176724455 | etot = -14.642433245363 +865000 ekin = 0.23132088944446 | erot = 0.541610953536998 | epot = -15.4153650882816 | etot = -14.6424332453002 +866000 ekin = 0.223481813673878 | erot = 0.552927233334005 | epot = -15.41884229225 | etot = -14.6424332452421 +867000 ekin = 0.216679174488124 | erot = 0.564346499433549 | epot = -15.4234589191144 | etot = -14.6424332451927 +868000 ekin = 0.211369750013082 | erot = 0.576136138939065 | epot = -15.4299391341069 | etot = -14.6424332451547 +869000 ekin = 0.207923502302006 | erot = 0.588478941150607 | epot = -15.4388356885827 | etot = -14.64243324513 +870000 ekin = 0.206606152993159 | erot = 0.601459626888393 | epot = -15.4504990250012 | etot = -14.6424332451197 +871000 ekin = 0.207568796750574 | erot = 0.615058451102447 | epot = -15.4650604929769 | etot = -14.6424332451239 +872000 ekin = 0.210843969893514 | erot = 0.629151875755212 | epot = -15.4824290907906 | etot = -14.6424332451419 +873000 ekin = 0.216347593110671 | erot = 0.643519970828197 | epot = -15.5023008091114 | etot = -14.6424332451726 +874000 ekin = 0.223886305134761 | erot = 0.65785990972427 | epot = -15.5241794600729 | etot = -14.6424332452139 +875000 ekin = 0.233169807544781 | erot = 0.671804662203727 | epot = -15.5474077150118 | etot = -14.6424332452633 +876000 ekin = 0.243827877955837 | erot = 0.684945735792129 | epot = -15.5712068590658 | etot = -14.6424332453179 +877000 ekin = 0.255431632539029 | erot = 0.69685856734628 | epot = -15.5947234452596 | etot = -14.6424332453743 +878000 ekin = 0.267518408507424 | erot = 0.707128927380235 | epot = -15.6170805813169 | etot = -14.6424332454292 +879000 ekin = 0.279619300254511 | erot = 0.715378495712557 | epot = -15.6374310414462 | etot = -14.6424332454792 +880000 ekin = 0.291287955017456 | erot = 0.721287639190631 | epot = -15.6550088397293 | etot = -14.6424332455213 +881000 ekin = 0.302128778463176 | erot = 0.724613422802369 | epot = -15.6691754468184 | etot = -14.6424332455529 +882000 ekin = 0.311822304069024 | erot = 0.725201068168812 | epot = -15.6794566178103 | etot = -14.6424332455725 +883000 ekin = 0.320145243789556 | erot = 0.722987481096488 | epot = -15.6855659704653 | etot = -14.6424332455793 +884000 ekin = 0.326982762202337 | erot = 0.717996120151906 | epot = -15.6874121279283 | etot = -14.642433245574 +885000 ekin = 0.332330882217347 | erot = 0.710323349665211 | epot = -15.6850874774409 | etot = -14.6424332455584 +886000 ekin = 0.336287673337102 | erot = 0.700117442969765 | epot = -15.6788383618422 | etot = -14.6424332455353 +887000 ekin = 0.33903296415872 | erot = 0.687552454430858 | epot = -15.6690186640981 | etot = -14.6424332455086 +888000 ekin = 0.340797654552155 | erot = 0.67280010093964 | epot = -15.6560310009741 | etot = -14.6424332454823 +889000 ekin = 0.341825106167166 | erot = 0.656003407096678 | epot = -15.6402617587246 | etot = -14.6424332454608 +890000 ekin = 0.342328347583419 | erot = 0.637256013160556 | epot = -15.6220176061914 | etot = -14.6424332454474 +891000 ekin = 0.342447730500021 | erot = 0.616590618565289 | epot = -15.6014715945102 | etot = -14.6424332454449 +892000 ekin = 0.342214057419104 | erot = 0.593979026501831 | epot = -15.5786263293753 | etot = -14.6424332454543 +893000 ekin = 0.34152200491664 | erot = 0.569344767729407 | epot = -15.5533000181212 | etot = -14.6424332454752 +894000 ekin = 0.340117934122997 | erot = 0.542587519912816 | epot = -15.525138699541 | etot = -14.6424332455052 +895000 ekin = 0.337605044786637 | erot = 0.513616778977938 | epot = -15.4936550693051 | etot = -14.6424332455405 +896000 ekin = 0.333467462875054 | erot = 0.48239077517223 | epot = -15.4582914836235 | etot = -14.6424332455762 +897000 ekin = 0.327113397523327 | erot = 0.448955709001807 | epot = -15.4185023521314 | etot = -14.6424332456062 +898000 ekin = 0.317936017621265 | erot = 0.413480165458539 | epot = -15.3738494287041 | etot = -14.6424332456243 +899000 ekin = 0.305389123795979 | erot = 0.376280077469313 | epot = -15.3241024468894 | etot = -14.6424332456241 +900000 ekin = 0.289072881395148 | erot = 0.337830752319287 | epot = -15.2693368793143 | etot = -14.6424332455999 +901000 ekin = 0.268822686259622 | erot = 0.298764046957452 | epot = -15.2100199787646 | etot = -14.6424332455475 +902000 ekin = 0.244791653968919 | erot = 0.259850521118035 | epot = -15.1470754205513 | etot = -14.6424332454644 +903000 ekin = 0.217514571462472 | erot = 0.221968047210473 | epot = -15.0819158640236 | etot = -14.6424332453507 +904000 ekin = 0.187939204411346 | erot = 0.186059692012592 | epot = -15.0164321416341 | etot = -14.6424332452102 +905000 ekin = 0.157410847731204 | erot = 0.153084564883822 | epot = -14.9529286576653 | etot = -14.6424332450503 +906000 ekin = 0.127599356271268 | erot = 0.123965703545286 | epot = -14.8939983046991 | etot = -14.6424332448825 +907000 ekin = 0.100365589130667 | erot = 0.0995389863896931 | epot = -14.8423378202422 | etot = -14.6424332447218 +908000 ekin = 0.0775759855945855 | erot = 0.0805066337401435 | epot = -14.800515863919 | etot = -14.6424332445842 +909000 ekin = 0.0608876950034 | erot = 0.0673982354567511 | epot = -14.7707191749454 | etot = -14.6424332444853 +910000 ekin = 0.0515382922989042 | erot = 0.0605415547706379 | epot = -14.7545130915067 | etot = -14.6424332444371 +911000 ekin = 0.0501789452911252 | erot = 0.0600446989620123 | epot = -14.7526568886991 | etot = -14.642433244446 +912000 ekin = 0.0567846925755769 | erot = 0.0657906450221707 | epot = -14.7650085821085 | etot = -14.6424332445108 +913000 ekin = 0.0706603747975489 | erot = 0.0774445361855688 | epot = -14.790538155607 | etot = -14.6424332446239 +914000 ekin = 0.0905398584143666 | erot = 0.0944735694282315 | epot = -14.8274466726145 | etot = -14.6424332447719 +915000 ekin = 0.114756144633904 | erot = 0.116178630204502 | epot = -14.8733680197774 | etot = -14.642433244939 +916000 ekin = 0.141447043407684 | erot = 0.141736093135102 | epot = -14.9256163816514 | etot = -14.6424332451087 +917000 ekin = 0.168758535424836 | erot = 0.170247440483737 | epot = -14.9814392211754 | etot = -14.6424332452668 +918000 ekin = 0.195014913443954 | erot = 0.200793639362701 | epot = -15.0382417982093 | etot = -14.6424332454026 +919000 ekin = 0.218837422087121 | erot = 0.232490666329554 | epot = -15.0937613339258 | etot = -14.6424332455091 +920000 ekin = 0.239206641026195 | erot = 0.264542267085039 | epot = -15.1461821536945 | etot = -14.6424332455832 +921000 ekin = 0.25547457715008 | erot = 0.296286050795184 | epot = -15.1941938735701 | etot = -14.6424332456248 +922000 ekin = 0.267338631216139 | erot = 0.327229363198297 | epot = -15.2370012400506 | etot = -14.6424332456361 +923000 ekin = 0.274791412213564 | erot = 0.357072039930916 | epot = -15.2742966977653 | etot = -14.6424332456208 +924000 ekin = 0.278059017514789 | erot = 0.385714059426418 | epot = -15.306206322525 | etot = -14.6424332455838 +925000 ekin = 0.277537405165931 | erot = 0.413247220089643 | epot = -15.333217870786 | etot = -14.6424332455304 +926000 ekin = 0.273733135235124 | erot = 0.439931173656047 | epot = -15.3560975543575 | etot = -14.6424332454664 +927000 ekin = 0.267211859637652 | erot = 0.466155363877246 | epot = -15.3758004689123 | etot = -14.6424332453974 +928000 ekin = 0.258555847531632 | erot = 0.492389553497958 | epot = -15.3933786463587 | etot = -14.6424332453291 +929000 ekin = 0.248330567886967 | erot = 0.519126582977394 | epot = -15.4098903961312 | etot = -14.6424332452668 +930000 ekin = 0.23705974716086 | erot = 0.546821711627624 | epot = -15.4263147040038 | etot = -14.6424332452153 +931000 ekin = 0.225208144800234 | erot = 0.575833282919438 | epot = -15.4434746728981 | etot = -14.6424332451784 +932000 ekin = 0.213171319360063 | erot = 0.606369490847652 | epot = -15.4619740553666 | etot = -14.6424332451589 +933000 ekin = 0.201271722990057 | erot = 0.638445690374705 | epot = -15.4821506585231 | etot = -14.6424332451583 +934000 ekin = 0.189760460104366 | erot = 0.67185600669489 | epot = -15.5040497119762 | etot = -14.6424332451769 +935000 ekin = 0.178823941832753 | erot = 0.706161996583042 | epot = -15.5274191836291 | etot = -14.6424332452133 +936000 ekin = 0.168594479109611 | erot = 0.74069986583281 | epot = -15.5517275902074 | etot = -14.642433245265 +937000 ekin = 0.159163635629916 | erot = 0.774606336201627 | epot = -15.5762032171597 | etot = -14.6424332453281 +938000 ekin = 0.150596971910416 | erot = 0.806861786791798 | epot = -15.5998920041003 | etot = -14.6424332453981 +939000 ekin = 0.142948711628538 | erot = 0.83634788352242 | epot = -15.6217298406206 | etot = -14.6424332454696 +940000 ekin = 0.136274889167971 | erot = 0.861915676024924 | epot = -15.6406238107303 | etot = -14.6424332455374 +941000 ekin = 0.130643703196498 | erot = 0.882459199117052 | epot = -15.6555361479098 | etot = -14.6424332455962 +942000 ekin = 0.126142088159105 | erot = 0.896989065169274 | epot = -15.66556439897 | etot = -14.6424332456417 +943000 ekin = 0.122877886109369 | erot = 0.904700444356692 | epot = -15.6700115761362 | etot = -14.6424332456702 +944000 ekin = 0.120977407412015 | erot = 0.905030230235472 | epot = -15.6684408833271 | etot = -14.6424332456797 +945000 ekin = 0.120578563691314 | erot = 0.897699054744981 | epot = -15.6607108641056 | etot = -14.6424332456693 +946000 ekin = 0.121820103594724 | erot = 0.882735070928503 | epot = -15.646988420163 | etot = -14.6424332456398 +947000 ekin = 0.124827761130805 | erot = 0.860477935596992 | epot = -15.6277389423211 | etot = -14.6424332455933 +948000 ekin = 0.129698334170726 | erot = 0.831563037038998 | epot = -15.6036946167428 | etot = -14.642433245533 +949000 ekin = 0.136482857560392 | erot = 0.796887554723542 | epot = -15.5758036577472 | etot = -14.6424332454633 +950000 ekin = 0.145170138933426 | erot = 0.757561255989732 | epot = -15.5451646403121 | etot = -14.642433245389 +951000 ekin = 0.155672002997215 | erot = 0.714845916095059 | epot = -15.5129511644075 | etot = -14.6424332453152 +952000 ekin = 0.167811650837965 | erot = 0.67008783325118 | epot = -15.480332729336 | etot = -14.6424332452469 +953000 ekin = 0.181316579472455 | erot = 0.624648095212333 | epot = -15.4483979198734 | etot = -14.6424332451886 +954000 ekin = 0.195817500701693 | erot = 0.579835080695355 | epot = -15.4180858265408 | etot = -14.6424332451437 +955000 ekin = 0.210854606876419 | erot = 0.536843219767442 | epot = -15.3901310717585 | etot = -14.6424332451147 +956000 ekin = 0.22589229983617 | erot = 0.496701376789191 | epot = -15.3650269217278 | etot = -14.6424332451025 +957000 ekin = 0.240343066496498 | erot = 0.460233438090612 | epot = -15.3430097496938 | etot = -14.6424332451067 +958000 ekin = 0.253600493836355 | erot = 0.428032849889929 | epot = -15.3240665888515 | etot = -14.6424332451252 +959000 ekin = 0.265080433744447 | erot = 0.400452005453988 | epot = -15.3079656843532 | etot = -14.6424332451548 +960000 ekin = 0.274268068126047 | erot = 0.37760654944402 | epot = -15.294307862761 | etot = -14.6424332451909 +961000 ekin = 0.280767177998564 | erot = 0.359393861243516 | epot = -15.2825942844706 | etot = -14.6424332452285 +962000 ekin = 0.284346484058158 | erot = 0.34552419881024 | epot = -15.2723039281308 | etot = -14.6424332452624 +963000 ekin = 0.284976816084592 | erot = 0.335562232322765 | epot = -15.2629722936953 | etot = -14.6424332452879 +964000 ekin = 0.282852494243092 | erot = 0.328975986490651 | epot = -15.2542617260353 | etot = -14.6424332453015 +965000 ekin = 0.278391086611333 | erot = 0.325189577593016 | epot = -15.2460139095058 | etot = -14.6424332453015 +966000 ekin = 0.272207924676324 | erot = 0.323635640145639 | epot = -15.2382768101098 | etot = -14.6424332452879 +967000 ekin = 0.265065367868708 | erot = 0.323803079983033 | epot = -15.2313016931144 | etot = -14.6424332452627 +968000 ekin = 0.257801293713459 | erot = 0.325275872287221 | epot = -15.2255104112304 | etot = -14.6424332452297 +969000 ekin = 0.251245661475255 | erot = 0.327759142573571 | epot = -15.2214380492424 | etot = -14.6424332451936 +970000 ekin = 0.246137008995617 | erot = 0.331089781179348 | epot = -15.2196600353345 | etot = -14.6424332451595 +971000 ekin = 0.243051319619918 | erot = 0.335230325664218 | epot = -15.220714890416 | etot = -14.6424332451318 +972000 ekin = 0.242353409643632 | erot = 0.340246678804405 | epot = -15.2250333335622 | etot = -14.6424332451142 +973000 ekin = 0.2441763381681 | erot = 0.346272190710886 | epot = -15.2328817739879 | etot = -14.642433245109 +974000 ekin = 0.248428661663904 | erot = 0.353462430362299 | epot = -15.2443243371435 | etot = -14.6424332451173 +975000 ekin = 0.254824314808745 | erot = 0.361946299431111 | epot = -15.2592038593792 | etot = -14.6424332451394 +976000 ekin = 0.26292684882563 | erot = 0.371779749930331 | epot = -15.2771398439303 | etot = -14.6424332451743 +977000 ekin = 0.27219923533505 | erot = 0.382908123264369 | epot = -15.29754060382 | etot = -14.6424332452206 +978000 ekin = 0.282052066854694 | erot = 0.395142048097406 | epot = -15.3196273602282 | etot = -14.6424332452761 +979000 ekin = 0.291885751915604 | erot = 0.408150081470976 | epot = -15.3424690787245 | etot = -14.6424332453379 +980000 ekin = 0.301125083790157 | erot = 0.421469125221772 | epot = -15.3650274544147 | etot = -14.6424332454028 +981000 ekin = 0.309246535916217 | erot = 0.434531423655031 | epot = -15.3862112050381 | etot = -14.6424332454669 +982000 ekin = 0.315799497488439 | erot = 0.446704965614828 | epot = -15.4049377086292 | etot = -14.642433245526 +983000 ekin = 0.320422573217629 | erot = 0.457342632741568 | epot = -15.4201984515353 | etot = -14.6424332455761 +984000 ekin = 0.322855465254252 | erot = 0.465834622596749 | epot = -15.4311233334646 | etot = -14.6424332456136 +985000 ekin = 0.322946302470394 | erot = 0.47165859097122 | epot = -15.4370381390773 | etot = -14.6424332456357 +986000 ekin = 0.320653917800696 | erot = 0.474422556587648 | epot = -15.437509720029 | etot = -14.6424332456406 +987000 ekin = 0.31604462735714 | erot = 0.473896755512796 | epot = -15.4323746284979 | etot = -14.642433245628 +988000 ekin = 0.309283477263999 | erot = 0.470032116942454 | epot = -15.4217488398048 | etot = -14.6424332455984 +989000 ekin = 0.300620522164939 | erot = 0.462964620619315 | epot = -15.406018388338 | etot = -14.6424332455537 +990000 ekin = 0.290373280687637 | erot = 0.453006262992374 | epot = -15.3858127891766 | etot = -14.6424332454965 +991000 ekin = 0.278906915702925 | erot = 0.440624526216757 | epot = -15.3619646873499 | etot = -14.6424332454302 +992000 ekin = 0.266613826413316 | erot = 0.42641300688875 | epot = -15.3354600786602 | etot = -14.6424332453582 +993000 ekin = 0.253894212445666 | erot = 0.411056197521998 | epot = -15.3073836552517 | etot = -14.6424332452841 +994000 ekin = 0.241138837000196 | erot = 0.395291372385701 | epot = -15.2788634545969 | etot = -14.642433245211 +995000 ekin = 0.228714768908018 | erot = 0.379870207852185 | epot = -15.2510182219023 | etot = -14.6424332451421 +996000 ekin = 0.216954417472331 | erot = 0.365522282703969 | epot = -15.2249099452561 | etot = -14.6424332450798 +997000 ekin = 0.206147766458768 | erot = 0.352922066134627 | epot = -15.2015030776195 | etot = -14.6424332450261 +998000 ekin = 0.196537413161314 | erot = 0.34266049598664 | epot = -15.1816311541306 | etot = -14.6424332449827 +999000 ekin = 0.188315843917132 | erot = 0.335221830000276 | epot = -15.1659709188677 | etot = -14.6424332449503 +1000000 ekin = 0.181624323072266 | erot = 0.330966139643081 | epot = -15.1550237076453 | etot = -14.6424332449299 + 1000000 0.013453654 -1.5270261 0.011523695 -1.4973399 -8.4815516e-05 +Loop time of 18.9591 on 1 procs for 1000000 steps with 10 atoms + +Performance: 45571.887 tau/day, 52745.239 timesteps/s +98.5% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 15.272 | 15.272 | 15.272 | 0.0 | 80.55 +Bond | 0.58511 | 0.58511 | 0.58511 | 0.0 | 3.09 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.19027 | 0.19027 | 0.19027 | 0.0 | 1.00 +Output | 8e-06 | 8e-06 | 8e-06 | 0.0 | 0.00 +Modify | 2.6225 | 2.6225 | 2.6225 | 0.0 | 13.83 +Other | | 0.2893 | | | 1.53 + +Nlocal: 10 ave 10 max 10 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 43 ave 43 max 43 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 43 +Ave neighs/atom = 4.3 +Ave special neighs/atom = 3.6 +Neighbor list builds = 0 +Dangerous builds = 0 + +#write_restart config.${number}.* +Total wall time: 0:00:18 diff --git a/examples/USER/cgdna/examples/oxDNA/duplex1/log.18Jun19.duplex1.g++.4 b/examples/USER/cgdna/examples/oxDNA/duplex1/log.18Jun19.duplex1.g++.4 new file mode 100644 index 0000000000000000000000000000000000000000..59800043d3a50b4646114e0b61ceb997f8ffde90 --- /dev/null +++ b/examples/USER/cgdna/examples/oxDNA/duplex1/log.18Jun19.duplex1.g++.4 @@ -0,0 +1,1165 @@ +LAMMPS (18 Jun 2019) +variable number equal 1 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 0.1 + +units lj + +dimension 3 + +newton off + +boundary p p p + +atom_style hybrid bond ellipsoid +atom_modify sort 0 1.0 + +# Pair interactions require lists of neighbours to be calculated +neighbor 1.0 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex1 + orthogonal box = (-20 -20 -20) to (20 20 20) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 10 atoms + reading velocities ... + 10 velocities + 10 ellipsoids + scanning bonds ... + 2 = max bonds/atom + reading bonds ... + 8 bonds + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 2 = max # of 1-4 neighbors + 4 = max # of special neighbors + special bonds CPU = 0.000462 secs + read_data CPU = 0.004857 secs + +set atom * mass 3.1575 + 10 settings made for mass + +group all type 1 4 +10 atoms in group all + +# oxDNA bond interactions - FENE backbone +bond_style oxdna/fene +bond_coeff * 2.0 0.25 0.7525 + +# oxDNA pair interactions +pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk +pair_coeff * * oxdna/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 +pair_coeff * * oxdna/stk seqav ${T} 1.3448 2.6568 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna/stk seqav 0.1 1.3448 2.6568 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna/hbond seqav 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 1 4 oxdna/hbond seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 2 3 oxdna/hbond seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff * * oxdna/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 +pair_coeff * * oxdna/coaxstk 46.0 0.4 0.6 0.22 0.58 2.0 2.541592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 -0.65 2.0 -0.65 + +# NVE ensemble +fix 1 all nve/dot +#fix 1 all nve/dotc/langevin ${T} ${T} 0.03 457145 angmom 10 +#fix 1 all nve/asphere +#fix 2 all langevin ${T} ${T} 0.03 457145 angmom 10 + +timestep 1e-5 + +#comm_style tiled +#fix 3 all balance 10000 1.1 rcb + +#compute mol all chunk/atom molecule +#compute mychunk all vcm/chunk mol +#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector + +#dump pos all xyz ${ofreq} traj.${number}.xyz + +#compute quat all property/atom quatw quati quatj quatk +#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4] +#dump_modify quat sort id +#dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le" + +compute erot all erotate/asphere +compute ekin all ke +compute epot all pe +variable erot equal c_erot +variable ekin equal c_ekin +variable epot equal c_epot +variable etot equal c_erot+c_ekin+c_epot +fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes +fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes + +#dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz +#dump_modify out sort id +#dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le" + +run 1000000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 1.92828 + ghost atom cutoff = 1.92828 + binsize = 0.964142, bins = 42 42 42 + 5 neighbor lists, perpetual/occasional/extra = 5 0 0 + (1) pair oxdna/excv, perpetual + attributes: half, newton off + pair build: half/bin/newtoff + stencil: half/bin/3d/newtoff + bin: standard + (2) pair oxdna/stk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (3) pair oxdna/hbond, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (4) pair oxdna/xstk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (5) pair oxdna/coaxstk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 7.341 | 7.523 | 7.705 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -1.4711818 0.0069384985 -1.4642433 2.5836586e-06 +1000 ekin = 0.00113448721737009 | erot = 0.0041345594773427 | epot = -14.6477022915193 | etot = -14.6424332448246 +2000 ekin = 0.00449927223902292 | erot = 0.0164446434455803 | epot = -14.6633771605337 | etot = -14.6424332448491 +3000 ekin = 0.00997964450840756 | erot = 0.0366523356056466 | epot = -14.6890652250033 | etot = -14.6424332448892 +4000 ekin = 0.017388811129498 | erot = 0.0643039804300251 | epot = -14.7241260365031 | etot = -14.6424332449436 +5000 ekin = 0.0264744514136422 | erot = 0.0987844033142134 | epot = -14.7676920997383 | etot = -14.6424332450104 +6000 ekin = 0.0369277948555727 | erot = 0.13933657105258 | epot = -14.8186976109956 | etot = -14.6424332450875 +7000 ekin = 0.0483950557190949 | erot = 0.18508629569211 | epot = -14.8759145965832 | etot = -14.642433245172 +8000 ekin = 0.0604909336919856 | erot = 0.235071307523581 | epot = -14.9379954864767 | etot = -14.6424332452611 +9000 ekin = 0.0728137406439518 | erot = 0.288273694501614 | epot = -15.003520680497 | etot = -14.6424332453514 +10000 ekin = 0.0849615563084574 | erot = 0.343654369293588 | epot = -15.0710491710418 | etot = -14.6424332454398 +11000 ekin = 0.0965486715044103 | erot = 0.400187932108392 | epot = -15.1391698491357 | etot = -14.6424332455229 +12000 ekin = 0.107221466282716 | erot = 0.456896095459393 | epot = -15.2065508073401 | etot = -14.642433245598 +13000 ekin = 0.116672809719361 | erot = 0.512877765427946 | epot = -15.27198382081 | etot = -14.6424332456627 +14000 ekin = 0.124654073730849 | erot = 0.567333962045503 | epot = -15.3344212814915 | etot = -14.6424332457151 +15000 ekin = 0.130983939684084 | erot = 0.619586028257146 | epot = -15.3930032136957 | etot = -14.6424332457544 +16000 ekin = 0.135553354544703 | erot = 0.66908602849033 | epot = -15.4470726288154 | etot = -14.6424332457804 +17000 ekin = 0.138326263958104 | erot = 0.715418858086103 | epot = -15.4961783678378 | etot = -14.6424332457936 +18000 ekin = 0.139336096663942 | erot = 0.758296324628468 | epot = -15.5400656670878 | etot = -14.6424332457954 +19000 ekin = 0.138678360045107 | erot = 0.797544234276629 | epot = -15.5786558401095 | etot = -14.6424332457878 +20000 ekin = 0.136500074655344 | erot = 0.83308420441182 | epot = -15.6120175248401 | etot = -14.642433245773 +21000 ekin = 0.13298706528568 | erot = 0.864912408453368 | epot = -15.6403327194924 | etot = -14.6424332457533 +22000 ekin = 0.128350288213599 | erot = 0.893077649558725 | epot = -15.6638611835035 | etot = -14.6424332457311 +23000 ekin = 0.122812385135574 | erot = 0.917661024684598 | epot = -15.6829066555285 | etot = -14.6424332457083 +24000 ekin = 0.116595521408358 | erot = 0.938759014332585 | epot = -15.6977877814273 | etot = -14.6424332456863 +25000 ekin = 0.109911323474882 | erot = 0.95647120734756 | epot = -15.7088157764886 | etot = -14.6424332456662 +26000 ekin = 0.102953426207684 | erot = 0.970893163953299 | epot = -15.7162798358093 | etot = -14.6424332456483 +27000 ekin = 0.0958928250746602 | erot = 0.982114250193902 | epot = -15.7204403209011 | etot = -14.6424332456326 +28000 ekin = 0.08887594109497 | erot = 0.990219731539409 | epot = -15.721528918253 | etot = -14.6424332456186 +29000 ekin = 0.0820250748771992 | erot = 0.995296041202176 | epot = -15.7197543616852 | etot = -14.6424332456058 +30000 ekin = 0.0754407616837525 | erot = 0.997437949319921 | epot = -15.7153119565969 | etot = -14.6424332455933 +31000 ekin = 0.0692054432607511 | erot = 0.996756332760935 | epot = -15.708395021602 | etot = -14.6424332455803 +32000 ekin = 0.0633878377974532 | erot = 0.993385345347625 | epot = -15.6992064287111 | etot = -14.6424332455661 +33000 ekin = 0.0580474070866977 | erot = 0.987487973308193 | epot = -15.6879686259451 | etot = -14.6424332455502 +34000 ekin = 0.0532383791882916 | erot = 0.979259192919847 | epot = -15.6749308176403 | etot = -14.6424332455322 +35000 ekin = 0.0490128758302373 | erot = 0.96892619740531 | epot = -15.6603723187477 | etot = -14.6424332455122 +36000 ekin = 0.0454228081405034 | erot = 0.956745409624112 | epot = -15.6446014632554 | etot = -14.6424332454908 +37000 ekin = 0.0425203357170931 | erot = 0.942996237999014 | epot = -15.6279498191848 | etot = -14.6424332454687 +38000 ekin = 0.0403568280944582 | erot = 0.927971766615185 | epot = -15.6107618401563 | etot = -14.6424332454467 +39000 ekin = 0.0389804214208553 | erot = 0.911966804108842 | epot = -15.5933804709559 | etot = -14.6424332454262 +40000 ekin = 0.0384324238853386 | erot = 0.89526395956212 | epot = -15.5761296288558 | etot = -14.6424332454083 +41000 ekin = 0.0387429860406854 | erot = 0.878118672837898 | epot = -15.559294904273 | etot = -14.6424332453944 +42000 ekin = 0.0399266053637397 | erot = 0.860744395135588 | epot = -15.543104245885 | etot = -14.6424332453857 +43000 ekin = 0.041978156101278 | erot = 0.84329936535652 | epot = -15.5277107668409 | etot = -14.6424332453831 +44000 ekin = 0.044870189409001 | erot = 0.825876603313516 | epot = -15.5131800381094 | etot = -14.6424332453868 +45000 ekin = 0.0485521857416513 | erot = 0.808498758186241 | epot = -15.4994841893249 | etot = -14.642433245397 +46000 ekin = 0.0529522094038552 | erot = 0.791119212188506 | epot = -15.486504667005 | etot = -14.6424332454127 +47000 ekin = 0.0579809824244721 | erot = 0.773630265884098 | epot = -15.4740444937409 | etot = -14.6424332454323 +48000 ekin = 0.0635377846502182 | erot = 0.755878310838203 | epot = -15.4618493409424 | etot = -14.6424332454539 +49000 ekin = 0.0695169124467202 | erot = 0.737684732484798 | epot = -15.4496348904071 | etot = -14.6424332454756 +50000 ekin = 0.0758129058465097 | erot = 0.718870126220151 | epot = -15.437116277562 | etot = -14.6424332454953 +51000 ekin = 0.0823226638652294 | erot = 0.699278599520714 | epot = -15.424034508898 | etot = -14.642433245512 +52000 ekin = 0.0889431481344998 | erot = 0.67879880710002 | epot = -15.4101752007595 | etot = -14.642433245525 +53000 ekin = 0.0955646689265025 | erot = 0.657379086771117 | epot = -15.3953770012321 | etot = -14.6424332455345 +54000 ekin = 0.10206147751016 | erot = 0.635035489169276 | epot = -15.3795302122208 | etot = -14.6424332455414 +55000 ekin = 0.108282960174665 | erot = 0.611853171347244 | epot = -15.362569377068 | etot = -14.6424332455461 +56000 ekin = 0.114049426282277 | erot = 0.587982945924297 | epot = -15.3444656177552 | etot = -14.6424332455486 +57000 ekin = 0.119155806187163 | erot = 0.563635255922951 | epot = -15.3252243076589 | etot = -14.6424332455488 +58000 ekin = 0.123384552305545 | erot = 0.539073355222428 | epot = -15.3048911530734 | etot = -14.6424332455454 +59000 ekin = 0.126526300954853 | erot = 0.514606324858911 | epot = -15.2835658713509 | etot = -14.6424332455371 +60000 ekin = 0.128404399836229 | erot = 0.490581338840044 | epot = -15.261418984199 | etot = -14.6424332455227 +61000 ekin = 0.128898142361897 | erot = 0.467373892400972 | epot = -15.2387052802646 | etot = -14.6424332455018 +62000 ekin = 0.127959880289726 | erot = 0.445374820086222 | epot = -15.2157679458511 | etot = -14.6424332454752 +63000 ekin = 0.125622870624277 | erot = 0.424973765387148 | epot = -15.1930298814554 | etot = -14.642433245444 +64000 ekin = 0.121999044842466 | erot = 0.406539918572074 | epot = -15.1709722088251 | etot = -14.6424332454105 +65000 ekin = 0.117268056618551 | erot = 0.390401831020312 | epot = -15.1501031330161 | etot = -14.6424332453772 +66000 ekin = 0.11166038525652 | erot = 0.376828594078856 | epot = -15.1309222246818 | etot = -14.6424332453464 +67000 ekin = 0.105437746904482 | erot = 0.366014539811009 | epot = -15.1138855320359 | etot = -14.6424332453204 +68000 ekin = 0.0988737375602389 | erot = 0.358069014155077 | epot = -15.0993759970158 | etot = -14.6424332453005 +69000 ekin = 0.0922368286498126 | erot = 0.353011948771943 | epot = -15.0876820227093 | etot = -14.6424332452876 +70000 ekin = 0.0857769015271899 | erot = 0.350775174164931 | epot = -15.078985320974 | etot = -14.6424332452819 +71000 ekin = 0.0797156921641249 | erot = 0.351208844245481 | epot = -15.0733577816927 | etot = -14.6424332452831 +72000 ekin = 0.0742409440407228 | erot = 0.354092037747166 | epot = -15.0707662270784 | etot = -14.6424332452906 +73000 ekin = 0.069503749870388 | erot = 0.359146526961232 | epot = -15.0710835221349 | etot = -14.6424332453033 +74000 ekin = 0.065618449742691 | erot = 0.366052769878692 | epot = -15.0741044649412 | etot = -14.6424332453199 +75000 ekin = 0.0626644690394284 | erot = 0.374467290033975 | epot = -15.0795650044124 | etot = -14.642433245339 +76000 ekin = 0.0606895535091863 | erot = 0.384040683403432 | epot = -15.087163482272 | etot = -14.6424332453594 +77000 ekin = 0.0597139401241188 | erot = 0.394435495892894 | epot = -15.0965826813962 | etot = -14.6424332453792 +78000 ekin = 0.0597350629875199 | erot = 0.405343151481916 | epot = -15.107511459867 | etot = -14.6424332453975 +79000 ekin = 0.0607324264361021 | erot = 0.4164990176427 | epot = -15.1196646894919 | etot = -14.6424332454131 +80000 ekin = 0.0626722904954161 | erot = 0.427694630238743 | epot = -15.1328001661592 | etot = -14.6424332454251 +81000 ekin = 0.0655118235331528 | erot = 0.438786127849131 | epot = -15.1467311968152 | etot = -14.6424332454329 +82000 ekin = 0.0692024020836604 | erot = 0.449698113830624 | epot = -15.1613337613509 | etot = -14.6424332454366 +83000 ekin = 0.0736917936904884 | erot = 0.460422490740831 | epot = -15.1765475298676 | etot = -14.6424332454363 +84000 ekin = 0.0789250526542207 | erot = 0.471012272295187 | epot = -15.1923705703823 | etot = -14.6424332454329 +85000 ekin = 0.0848440878742484 | erot = 0.481570908650517 | epot = -15.2088482419521 | etot = -14.6424332454273 +86000 ekin = 0.0913860133243867 | erot = 0.492238169206351 | epot = -15.2260574279515 | etot = -14.6424332454207 +87000 ekin = 0.0984805441186007 | erot = 0.503174014617495 | epot = -15.2440878041506 | etot = -14.6424332454146 +88000 ekin = 0.106046830302566 | erot = 0.514542076496893 | epot = -15.2630221522094 | etot = -14.6424332454099 +89000 ekin = 0.113990204125935 | erot = 0.526494309539958 | epot = -15.2829177590739 | etot = -14.642433245408 +90000 ekin = 0.122199339149549 | erot = 0.539158097286396 | epot = -15.3037906818453 | etot = -14.6424332454094 +91000 ekin = 0.130544275968789 | erot = 0.552626637866402 | epot = -15.3256041592497 | etot = -14.6424332454146 +92000 ekin = 0.138875666145969 | erot = 0.566952900962838 | epot = -15.3482618125326 | etot = -14.6424332454238 +93000 ekin = 0.14702544061161 | erot = 0.582146933738122 | epot = -15.3716056197866 | etot = -14.6424332454369 +94000 ekin = 0.154808946844654 | erot = 0.598175891801918 | epot = -15.3954180841001 | etot = -14.6424332454535 +95000 ekin = 0.162028449598908 | erot = 0.614965942454569 | epot = -15.4194276375267 | etot = -14.6424332454732 +96000 ekin = 0.168477779664562 | erot = 0.632405154082769 | epot = -15.4433161792427 | etot = -14.6424332454953 +97000 ekin = 0.173947863023519 | erot = 0.650346631629065 | epot = -15.466727740172 | etot = -14.6424332455194 +98000 ekin = 0.178232875001165 | erot = 0.668611435746703 | epot = -15.4892775562927 | etot = -14.6424332455449 +99000 ekin = 0.181136831923469 | erot = 0.686991165056991 | epot = -15.5105612425515 | etot = -14.6424332455711 +100000 ekin = 0.182480533640974 | erot = 0.705250413408614 | epot = -15.530164192647 | etot = -14.6424332455974 +101000 ekin = 0.182108871449632 | erot = 0.723129571004103 | epot = -15.5476716880769 | etot = -14.6424332456232 +102000 ekin = 0.179898581168339 | erot = 0.740348571091352 | epot = -15.5626803979071 | etot = -14.6424332456474 +103000 ekin = 0.17576651760657 | erot = 0.756612167827034 | epot = -15.5748119311029 | etot = -14.6424332456693 +104000 ekin = 0.169678431534372 | erot = 0.771617166852996 | epot = -15.5837288440748 | etot = -14.6424332456874 +105000 ekin = 0.161658036036246 | erot = 0.785061742963598 | epot = -15.5891530247003 | etot = -14.6424332457005 +106000 ekin = 0.151795867650305 | erot = 0.796656613426427 | epot = -15.5908857267839 | etot = -14.6424332457071 +107000 ekin = 0.140257112952978 | erot = 0.806137449199291 | epot = -15.5888278078584 | etot = -14.6424332457061 +108000 ekin = 0.127287240201874 | erot = 0.813277564483374 | epot = -15.5829980503819 | etot = -14.6424332456966 +109000 ekin = 0.113214025491877 | erot = 0.817899691736857 | epot = -15.5735469629067 | etot = -14.642433245678 +110000 ekin = 0.0984444823817425 | erot = 0.819885578056442 | epot = -15.5607633060887 | etot = -14.6424332456505 +111000 ekin = 0.0834553769378644 | erot = 0.819182262548316 | epot = -15.5450708851012 | etot = -14.6424332456151 +112000 ekin = 0.0687764915886182 | erot = 0.815804215096852 | epot = -15.5270139522588 | etot = -14.6424332455734 +113000 ekin = 0.0549665904044371 | erot = 0.809830999846678 | epot = -15.507230835779 | etot = -14.6424332455279 +114000 ekin = 0.04258305831357 | erot = 0.801400700352889 | epot = -15.486417004148 | etot = -14.6424332454815 +115000 ekin = 0.0321472802146729 | erot = 0.790699910050576 | epot = -15.4652804357026 | etot = -14.6424332454374 +116000 ekin = 0.0241087780358441 | erot = 0.77795154667576 | epot = -15.4444935701102 | etot = -14.6424332453986 +117000 ekin = 0.0188117102739907 | erot = 0.763402004774545 | epot = -15.4246469604164 | etot = -14.6424332453678 +118000 ekin = 0.0164673894168237 | erot = 0.747309167856841 | epot = -15.4062098026205 | etot = -14.6424332453468 +119000 ekin = 0.0171359296540399 | erot = 0.72993256457469 | epot = -15.3895017395652 | etot = -14.6424332453364 +120000 ekin = 0.0207190822436548 | erot = 0.711526526248979 | epot = -15.3746788538292 | etot = -14.6424332453366 +121000 ekin = 0.0269649552324778 | erot = 0.692336677371657 | epot = -15.3617348779503 | etot = -14.6424332453462 +122000 ekin = 0.0354839220302051 | erot = 0.672599570211917 | epot = -15.3505167376055 | etot = -14.6424332453634 +123000 ekin = 0.0457738626455503 | erot = 0.652544850162978 | epot = -15.3407519581944 | etot = -14.6424332453859 +124000 ekin = 0.0572521324300892 | erot = 0.632399068063538 | epot = -15.3320844459047 | etot = -14.6424332454111 +125000 ekin = 0.0692913736007693 | erot = 0.612390156183436 | epot = -15.3241147752204 | etot = -14.6424332454362 +126000 ekin = 0.0812564128179015 | erot = 0.592751635107163 | epot = -15.3164412933838 | etot = -14.6424332454587 +127000 ekin = 0.0925398817831139 | erot = 0.573725774405781 | epot = -15.3086989016655 | etot = -14.6424332454766 +128000 ekin = 0.102594692019405 | erot = 0.555565138942023 | epot = -15.3005930764495 | etot = -14.6424332454881 +129000 ekin = 0.110961953874467 | erot = 0.538532171476875 | epot = -15.2919273708433 | etot = -14.6424332454919 +130000 ekin = 0.117293279473242 | erot = 0.52289666445288 | epot = -15.2826231894136 | etot = -14.6424332454874 +131000 ekin = 0.121366644775211 | erot = 0.508931150171171 | epot = -15.272731040421 | etot = -14.6424332454746 +132000 ekin = 0.123095155540088 | erot = 0.496904390905875 | epot = -15.2624327918998 | etot = -14.6424332454539 +133000 ekin = 0.122528239671731 | erot = 0.487073282997897 | epot = -15.2520347680959 | etot = -14.6424332454262 +134000 ekin = 0.119845042601891 | erot = 0.47967360117123 | epot = -15.2419518891664 | etot = -14.6424332453933 +135000 ekin = 0.115340171967418 | erot = 0.474910093717058 | epot = -15.2326835110415 | etot = -14.642433245357 +136000 ekin = 0.109402419285639 | erot = 0.472946484075354 | epot = -15.2247821486809 | etot = -14.6424332453199 +137000 ekin = 0.102487634022662 | erot = 0.473895929920083 | epot = -15.218816809227 | etot = -14.6424332452843 +138000 ekin = 0.0950874634054098 | erot = 0.477812435585943 | epot = -15.2153331442442 | etot = -14.6424332452528 +139000 ekin = 0.0876961121518108 | erot = 0.484683617751208 | epot = -15.2148129751311 | etot = -14.6424332452281 +140000 ekin = 0.0807775418435451 | erot = 0.494425108540545 | epot = -15.217635895596 | etot = -14.6424332452119 +141000 ekin = 0.0747355681580393 | erot = 0.506876770810791 | epot = -15.2240455841751 | etot = -14.6424332452063 +142000 ekin = 0.0698891098451726 | erot = 0.521800821241339 | epot = -15.2341231762987 | etot = -14.6424332452121 +143000 ekin = 0.0664544171867034 | erot = 0.538881922426252 | epot = -15.247769584843 | etot = -14.64243324523 +144000 ekin = 0.064535510469277 | erot = 0.557729316021967 | epot = -15.2646980717509 | etot = -14.6424332452596 +145000 ekin = 0.0641233595163659 | erot = 0.577881111413926 | epot = -15.2844377162305 | etot = -14.6424332453002 +146000 ekin = 0.065103607751629 | erot = 0.598810893852487 | epot = -15.3063477469542 | etot = -14.6424332453501 +147000 ekin = 0.0672719578975296 | erot = 0.619936843682188 | epot = -15.3296420469869 | etot = -14.6424332454072 +148000 ekin = 0.0703557492694474 | erot = 0.64063353819095 | epot = -15.3534225329292 | etot = -14.6424332454688 +149000 ekin = 0.0740398128645644 | erot = 0.660246523237392 | epot = -15.3767195816342 | etot = -14.6424332455323 +150000 ekin = 0.0779944201062649 | erot = 0.67810959037558 | epot = -15.3985372560763 | etot = -14.6424332455945 +151000 ekin = 0.0819030604176924 | erot = 0.693564488647308 | epot = -15.4179007947176 | etot = -14.6424332456526 +152000 ekin = 0.0854878938557652 | erot = 0.705982563002958 | epot = -15.4339037025624 | etot = -14.6424332457037 +153000 ekin = 0.0885310147333713 | erot = 0.714787575381071 | epot = -15.4457518358598 | etot = -14.6424332457454 +154000 ekin = 0.0908901012892559 | erot = 0.719478762726488 | epot = -15.4528021097913 | etot = -14.6424332457756 +155000 ekin = 0.0925075703719017 | erot = 0.719653046096719 | epot = -15.4545938622615 | etot = -14.6424332457929 +156000 ekin = 0.0934129479732407 | erot = 0.715025243753081 | epot = -15.4508714375228 | etot = -14.6424332457965 +157000 ekin = 0.0937187435781918 | erot = 0.70544516394557 | epot = -15.4415971533099 | etot = -14.6424332457861 +158000 ekin = 0.093610618539412 | erot = 0.690910554325135 | epot = -15.4269544186267 | etot = -14.6424332457622 +159000 ekin = 0.093333017400989 | erot = 0.671575051659432 | epot = -15.4073413147861 | etot = -14.6424332457257 +160000 ekin = 0.0931716565239226 | erot = 0.647750492120542 | epot = -15.3833553943224 | etot = -14.642433245678 +161000 ekin = 0.0934343296226242 | erot = 0.619903194016743 | epot = -15.3557707692603 | etot = -14.6424332456209 +162000 ekin = 0.0944314104796886 | erot = 0.588644098980031 | epot = -15.3255087550164 | etot = -14.6424332455567 +163000 ekin = 0.0964572425730171 | erot = 0.554712943454593 | epot = -15.2936034315153 | etot = -14.6424332454877 +164000 ekin = 0.0997733472794941 | erot = 0.518956918562839 | epot = -15.2611635112587 | etot = -14.6424332454164 +165000 ekin = 0.10459410201863 | erot = 0.482304549423526 | epot = -15.2293318967876 | etot = -14.6424332453454 +166000 ekin = 0.111075276514836 | erot = 0.445735768513645 | epot = -15.1992442903058 | etot = -14.6424332452774 +167000 ekin = 0.119305597512064 | erot = 0.410249354729672 | epot = -15.1719881974565 | etot = -14.6424332452148 +168000 ekin = 0.129301354723501 | erot = 0.376829046180125 | epot = -15.1485636460635 | etot = -14.6424332451599 +169000 ekin = 0.141003965788129 | erot = 0.346409702528434 | epot = -15.1298469134313 | etot = -14.6424332451147 +170000 ekin = 0.154280377438315 | erot = 0.319844892419163 | epot = -15.1165585149384 | etot = -14.642433245081 +171000 ekin = 0.168926178619937 | erot = 0.297877221607912 | epot = -15.1092366452878 | etot = -14.64243324506 +172000 ekin = 0.184671319362945 | erot = 0.281112611137957 | epot = -15.1082171755535 | etot = -14.6424332450526 +173000 ekin = 0.201188345435608 | erot = 0.269999595570643 | epot = -15.1136211860654 | etot = -14.6424332450591 +174000 ekin = 0.218103052205593 | erot = 0.264814547402958 | epot = -15.1253508446879 | etot = -14.6424332450793 +175000 ekin = 0.235007413034248 | erot = 0.26565354594967 | epot = -15.1430942040961 | etot = -14.6424332451122 +176000 ekin = 0.251474534266605 | erot = 0.272431389431399 | epot = -15.1663391688545 | etot = -14.6424332451565 +177000 ekin = 0.267075225142185 | erot = 0.284887984977542 | epot = -15.1943964553297 | etot = -14.64243324521 +178000 ekin = 0.281395553894086 | erot = 0.302602030913814 | epot = -15.2264308300784 | etot = -14.6424332452705 +179000 ekin = 0.294054514410706 | erot = 0.325011526056047 | epot = -15.2614992858018 | etot = -14.642433245335 +180000 ekin = 0.304720692895809 | erot = 0.351440214933843 | epot = -15.2985941532305 | etot = -14.6424332454008 +181000 ekin = 0.31312665891731 | erot = 0.381128639600658 | epot = -15.3366885439828 | etot = -14.6424332454648 +182000 ekin = 0.319079775822511 | erot = 0.413268071112237 | epot = -15.3747810924591 | etot = -14.6424332455244 +183000 ekin = 0.322468290004652 | erot = 0.447035301735071 | epot = -15.4119368373172 | etot = -14.6424332455774 +184000 ekin = 0.323261947553553 | erot = 0.481626155079182 | epot = -15.447321348255 | etot = -14.6424332456223 +185000 ekin = 0.321506983529694 | erot = 0.516285658867092 | epot = -15.4802258880547 | etot = -14.6424332456579 +186000 ekin = 0.317316057632528 | erot = 0.55033313262905 | epot = -15.5100824359457 | etot = -14.6424332456841 +187000 ekin = 0.310854440588901 | erot = 0.583180936762646 | epot = -15.5364686230527 | etot = -14.6424332457011 +188000 ekin = 0.302324329762727 | erot = 0.614346238386904 | epot = -15.5591038138593 | etot = -14.6424332457097 +189000 ekin = 0.291949445195851 | erot = 0.643455779015123 | epot = -15.5778384699218 | etot = -14.6424332457108 +190000 ekin = 0.279961942766932 | erot = 0.670244185707557 | epot = -15.5926393741802 | etot = -14.6424332457057 +191000 ekin = 0.266593185652274 | erot = 0.694546781237238 | epot = -15.6035732125847 | etot = -14.6424332456952 +192000 ekin = 0.252069141621898 | erot = 0.716288088791539 | epot = -15.6107904760939 | etot = -14.6424332456804 +193000 ekin = 0.236610293252604 | erot = 0.735467302247627 | epot = -15.6145108411624 | etot = -14.6424332456621 +194000 ekin = 0.220435149403497 | erot = 0.752141943032621 | epot = -15.615010338077 | etot = -14.6424332456409 +195000 ekin = 0.203765880091669 | erot = 0.766410799035668 | epot = -15.6126099247448 | etot = -14.6424332456175 +196000 ekin = 0.18683433903566 | erot = 0.778397083256566 | epot = -15.6076646678848 | etot = -14.6424332455926 +197000 ekin = 0.169886782292475 | erot = 0.788232586076231 | epot = -15.6005526139356 | etot = -14.6424332455669 +198000 ekin = 0.153185871076313 | erot = 0.796043434544288 | epot = -15.5916625511618 | etot = -14.6424332455412 +199000 ekin = 0.137008972985806 | erot = 0.801937915803797 | epot = -15.5813801343063 | etot = -14.6424332455167 +200000 ekin = 0.121642272363325 | erot = 0.805996673265862 | epot = -15.5700721911235 | etot = -14.6424332454943 +201000 ekin = 0.107370722655158 | erot = 0.80826545681021 | epot = -15.5580694249408 | etot = -14.6424332454755 +202000 ekin = 0.0944644042380686 | erot = 0.808750524312687 | epot = -15.5456481740119 | etot = -14.6424332454612 +203000 ekin = 0.0831623790884404 | erot = 0.807416772445398 | epot = -15.5330123969864 | etot = -14.6424332454526 +204000 ekin = 0.0736556272327849 | erot = 0.80418872542083 | epot = -15.5202775981042 | etot = -14.6424332454506 +205000 ekin = 0.066071040166992 | erot = 0.798954607356127 | epot = -15.5074588929787 | etot = -14.6424332454556 +206000 ekin = 0.0604586317676969 | erot = 0.791573809423779 | epot = -15.4944656866589 | etot = -14.6424332454674 +207000 ekin = 0.0567840026879154 | erot = 0.781888054797448 | epot = -15.4811053029705 | etot = -14.6424332454851 +208000 ekin = 0.0549275971597956 | erot = 0.769736381378278 | epot = -15.4670972240452 | etot = -14.6424332455071 +209000 ekin = 0.0546914447534107 | erot = 0.754973659532307 | epot = -15.4520983498168 | etot = -14.642433245531 +210000 ekin = 0.0558130126770382 | erot = 0.737491764373139 | epot = -15.4357380226042 | etot = -14.642433245554 +211000 ekin = 0.0579847210232175 | erot = 0.717241838878594 | epot = -15.4176598054751 | etot = -14.6424332455733 +212000 ekin = 0.0608768356197291 | erot = 0.694255492638144 | epot = -15.3975655738438 | etot = -14.642433245586 +213000 ekin = 0.0641610427072956 | erot = 0.668662476162839 | epot = -15.37525676446 | etot = -14.6424332455898 +214000 ekin = 0.06753210435751 | erot = 0.640702495518234 | epot = -15.3506678454592 | etot = -14.6424332455835 +215000 ekin = 0.0707255336353407 | erot = 0.610729417269012 | epot = -15.3238881964708 | etot = -14.6424332455665 +216000 ekin = 0.0735300437817614 | erot = 0.579207054839078 | epot = -15.2951703441601 | etot = -14.6424332455392 +217000 ekin = 0.0757943994877656 | erot = 0.546696813211925 | epot = -15.2649244582025 | etot = -14.6424332455028 +218000 ekin = 0.0774290394165114 | erot = 0.51383845121948 | epot = -15.2337007360952 | etot = -14.6424332454592 +219000 ekin = 0.0784033323141814 | erot = 0.481325894964792 | epot = -15.2021624726897 | etot = -14.6424332454107 +220000 ekin = 0.0787395495608023 | erot = 0.449880299622429 | epot = -15.1710530945426 | etot = -14.6424332453594 +221000 ekin = 0.0785046319672615 | erot = 0.420222425160601 | epot = -15.1411603024356 | etot = -14.6424332453078 +222000 ekin = 0.0778006814269721 | erot = 0.39304597217159 | epot = -15.1132798988567 | etot = -14.6424332452581 +223000 ekin = 0.0767549035385447 | erot = 0.368992968911897 | epot = -15.0881811176628 | etot = -14.6424332452123 +224000 ekin = 0.0755095293703893 | erot = 0.348631757033145 | epot = -15.0665745315757 | etot = -14.6424332451722 +225000 ekin = 0.0742120885667742 | erot = 0.332437700429458 | epot = -15.0490830341357 | etot = -14.6424332451395 +226000 ekin = 0.073006302869323 | erot = 0.320776497502283 | epot = -15.0362160454868 | etot = -14.6424332451152 +227000 ekin = 0.0720238140882433 | erot = 0.313889923629061 | epot = -15.0283469828184 | etot = -14.6424332451011 +228000 ekin = 0.0713769419939847 | erot = 0.311883945247506 | epot = -15.0256941323392 | etot = -14.6424332450977 +229000 ekin = 0.0711526728858743 | erot = 0.314719386439641 | epot = -15.0283053044313 | etot = -14.6424332451058 +230000 ekin = 0.0714080974066408 | erot = 0.322205638589943 | epot = -15.0360469811226 | etot = -14.642433245126 +231000 ekin = 0.0721675361190023 | erot = 0.333998222201819 | epot = -15.0485990034788 | etot = -14.642433245158 +232000 ekin = 0.0734216022905603 | erot = 0.349601270465958 | epot = -15.0654561179576 | etot = -14.6424332452011 +233000 ekin = 0.0751284397505271 | erot = 0.368376135875951 | epot = -15.085937820881 | etot = -14.6424332452545 +234000 ekin = 0.0772173235442621 | erot = 0.389557254433776 | epot = -15.1092078232944 | etot = -14.6424332453164 +235000 ekin = 0.0795947059802265 | erot = 0.412276079790441 | epot = -15.1343040311543 | etot = -14.6424332453836 +236000 ekin = 0.0821526186146775 | erot = 0.43559329564772 | epot = -15.160179159716 | etot = -14.6424332454536 +237000 ekin = 0.0847791014240061 | erot = 0.458538653864716 | epot = -15.1857510008108 | etot = -14.6424332455221 +238000 ekin = 0.0873700423858637 | erot = 0.480156759886701 | epot = -15.2099600478579 | etot = -14.6424332455853 +239000 ekin = 0.0898415153137649 | erot = 0.499556095552604 | epot = -15.2318308565057 | etot = -14.6424332456393 +240000 ekin = 0.0921414623535621 | erot = 0.515957735401017 | epot = -15.2505324434351 | etot = -14.6424332456806 +241000 ekin = 0.0942594490144011 | erot = 0.528739776886579 | epot = -15.2654324716071 | etot = -14.6424332457061 +242000 ekin = 0.0962332805881029 | erot = 0.537473606136305 | epot = -15.2761401324386 | etot = -14.6424332457142 +243000 ekin = 0.0981515319338902 | erot = 0.541948785980292 | epot = -15.2825335636184 | etot = -14.6424332457042 +244000 ekin = 0.100151482351193 | erot = 0.542184479374338 | epot = -15.2847692074024 | etot = -14.6424332456769 +245000 ekin = 0.102412491095761 | erot = 0.538426702317763 | epot = -15.2832724390477 | etot = -14.6424332456342 +246000 ekin = 0.105145395544795 | erot = 0.531132085866374 | epot = -15.2787107269897 | etot = -14.6424332455785 +247000 ekin = 0.108578961411983 | erot = 0.520939994206881 | epot = -15.2719522011324 | etot = -14.6424332455135 +248000 ekin = 0.112944688754523 | erot = 0.508635652295277 | epot = -15.2640135864926 | etot = -14.6424332454428 +249000 ekin = 0.11846134890514 | erot = 0.495107336753422 | epot = -15.2560019310289 | etot = -14.6424332453704 +250000 ekin = 0.125320510713214 | erot = 0.48130071319683 | epot = -15.2490544692099 | etot = -14.6424332452999 +251000 ekin = 0.133674056955099 | erot = 0.468173145423569 | epot = -15.2442804476134 | etot = -14.6424332452347 +252000 ekin = 0.143624355872782 | erot = 0.456650355973676 | epot = -15.2427079570244 | etot = -14.6424332451779 +253000 ekin = 0.155217400154351 | erot = 0.447587277165331 | epot = -15.2452379224514 | etot = -14.6424332451318 +254000 ekin = 0.168438906844348 | erot = 0.441734376017242 | epot = -15.2526065279594 | etot = -14.6424332450978 +255000 ekin = 0.183213121644194 | erot = 0.43971022735347 | epot = -15.2653565940749 | etot = -14.6424332450772 +256000 ekin = 0.199403908832166 | erot = 0.441980689733479 | epot = -15.2838178436365 | etot = -14.6424332450708 +257000 ekin = 0.216817638461889 | erot = 0.448844730305189 | epot = -15.3080956138459 | etot = -14.6424332450788 +258000 ekin = 0.235207399035754 | erot = 0.460426746275392 | epot = -15.338067390412 | etot = -14.6424332451008 +259000 ekin = 0.254278151366129 | erot = 0.476675120648644 | epot = -15.373386517151 | etot = -14.6424332451362 +260000 ekin = 0.273692576676924 | erot = 0.49736669170667 | epot = -15.4134925135676 | etot = -14.642433245184 +261000 ekin = 0.293077534073102 | erot = 0.522116767905281 | epot = -15.4576275472213 | etot = -14.6424332452429 +262000 ekin = 0.312031202020399 | erot = 0.550394247121215 | epot = -15.5048586944527 | etot = -14.642433245311 +263000 ekin = 0.330131107615849 | erot = 0.581541281999657 | epot = -15.554105635002 | etot = -14.6424332453865 +264000 ekin = 0.346943319969814 | erot = 0.614796773447099 | epot = -15.6041733388837 | etot = -14.6424332454667 +265000 ekin = 0.362033078254078 | erot = 0.64932279499714 | epot = -15.6537891188008 | etot = -14.6424332455496 +266000 ekin = 0.374977027495969 | erot = 0.684232889060528 | epot = -15.7016431621888 | etot = -14.6424332456323 +267000 ekin = 0.385377045180505 | erot = 0.718621072064159 | epot = -15.7464313629565 | etot = -14.6424332457118 +268000 ekin = 0.392875374675151 | erot = 0.75159036946739 | epot = -15.7868989899282 | etot = -14.6424332457857 +269000 ekin = 0.397170471133891 | erot = 0.782279784278107 | epot = -15.8218835012631 | etot = -14.6424332458511 +270000 ekin = 0.398032662022584 | erot = 0.809888771679725 | epot = -15.8503546796085 | etot = -14.6424332459062 +271000 ekin = 0.395318487593106 | erot = 0.833698516715849 | epot = -15.8714502502576 | etot = -14.6424332459487 +272000 ekin = 0.3889824743465 | erot = 0.853089551914417 | epot = -15.8845052722381 | etot = -14.6424332459772 +273000 ekin = 0.379085147925856 | erot = 0.867555470410714 | epot = -15.8890738643275 | etot = -14.6424332459909 +274000 ekin = 0.365796322187845 | erot = 0.876712662634537 | epot = -15.8849422308118 | etot = -14.6424332459894 +275000 ekin = 0.349393082916426 | erot = 0.880306121918472 | epot = -15.872132450808 | etot = -14.6424332459731 +276000 ekin = 0.330252358900968 | erot = 0.878211432153003 | epot = -15.8508970369967 | etot = -14.6424332459427 +277000 ekin = 0.308838461216024 | erot = 0.870433084880285 | epot = -15.821704791996 | etot = -14.6424332458996 +278000 ekin = 0.285686394600537 | erot = 0.857099294887754 | epot = -15.785218935334 | etot = -14.6424332458457 +279000 ekin = 0.261382042763559 | erot = 0.838453513182875 | epot = -15.7422688017293 | etot = -14.6424332457829 +280000 ekin = 0.236540473323853 | erot = 0.814842890589049 | epot = -15.6938166096265 | etot = -14.6424332457136 +281000 ekin = 0.211783602606715 | erot = 0.786704032858738 | epot = -15.6409208811057 | etot = -14.6424332456403 +282000 ekin = 0.187718337271409 | erot = 0.754546508157302 | epot = -15.5846980909941 | etot = -14.6424332455654 +283000 ekin = 0.16491611509112 | erot = 0.718934708844168 | epot = -15.5262840694266 | etot = -14.6424332454913 +284000 ekin = 0.143894549222822 | erot = 0.680468811937736 | epot = -15.466796606581 | etot = -14.6424332454204 +285000 ekin = 0.125101678374138 | erot = 0.639765701845489 | epot = -15.4073006255745 | etot = -14.6424332453549 +286000 ekin = 0.108903164109909 | erot = 0.597440790007828 | epot = -15.3487771994138 | etot = -14.6424332452961 +287000 ekin = 0.0955726645582895 | erot = 0.554091668601936 | epot = -15.2920975784057 | etot = -14.6424332452455 +288000 ekin = 0.0852855448043095 | erot = 0.510284456818714 | epot = -15.2380032468271 | etot = -14.6424332452041 +289000 ekin = 0.0781160413143099 | erot = 0.466543535619487 | epot = -15.187092822106 | etot = -14.6424332451722 +290000 ekin = 0.0740379578661698 | erot = 0.423345127585219 | epot = -15.1398163306013 | etot = -14.6424332451499 +291000 ekin = 0.0729289100679055 | erot = 0.38111487943343 | epot = -15.0964770346381 | etot = -14.6424332451368 +292000 ekin = 0.07457803579739 | erot = 0.340229271733799 | epot = -15.0572405526628 | etot = -14.6424332451316 +293000 ekin = 0.0786969407585632 | erot = 0.301020346544403 | epot = -15.0221505324361 | etot = -14.6424332451332 +294000 ekin = 0.0849334564747931 | erot = 0.263782947584683 | epot = -14.9911496491992 | etot = -14.6424332451397 +295000 ekin = 0.0928875723651433 | erot = 0.228783448803118 | epot = -14.964104266318 | etot = -14.6424332451498 +296000 ekin = 0.102128697511344 | erot = 0.196268840383812 | epot = -14.9408307830567 | etot = -14.6424332451616 +297000 ekin = 0.112213252500573 | erot = 0.166475068215632 | epot = -14.9211215658898 | etot = -14.6424332451736 +298000 ekin = 0.122701527070322 | erot = 0.139633685444096 | epot = -14.9047684576989 | etot = -14.6424332451845 +299000 ekin = 0.133172792913731 | erot = 0.115976150687847 | epot = -14.891582188795 | etot = -14.6424332451934 +300000 ekin = 0.143237839709879 | erot = 0.0957354521197614 | epot = -14.8814065370294 | etot = -14.6424332451998 +301000 ekin = 0.152548387990868 | erot = 0.079145090872109 | epot = -14.8741267240665 | etot = -14.6424332452036 +302000 ekin = 0.160803184301541 | erot = 0.0664357608556664 | epot = -14.869672190362 | etot = -14.6424332452048 +303000 ekin = 0.167750948488392 | erot = 0.0578302677258683 | epot = -14.8680144614181 | etot = -14.6424332452038 +304000 ekin = 0.173190665588574 | erot = 0.053537313638039 | epot = -14.869161224428 | etot = -14.6424332452014 +305000 ekin = 0.17696995295018 | erot = 0.0537447402922378 | epot = -14.8731479384404 | etot = -14.642433245198 +306000 ekin = 0.178982363291699 | erot = 0.0586126977894969 | epot = -14.8800283062755 | etot = -14.6424332451943 +307000 ekin = 0.179164502945091 | erot = 0.0682670321079287 | epot = -14.8898647802439 | etot = -14.6424332451908 +308000 ekin = 0.177493763289092 | erot = 0.0827930029211812 | epot = -14.9027200113984 | etot = -14.6424332451881 +309000 ekin = 0.173987301152073 | erot = 0.102229291873313 | epot = -14.9186498382119 | etot = -14.6424332451865 +310000 ekin = 0.168702678648375 | erot = 0.126562162218708 | epot = -14.9376980860533 | etot = -14.6424332451862 +311000 ekin = 0.161740297010248 | erot = 0.155719593409014 | epot = -14.9598931356065 | etot = -14.6424332451872 +312000 ekin = 0.153247440126422 | erot = 0.189565237979898 | epot = -14.985245923296 | etot = -14.6424332451897 +313000 ekin = 0.143423389998644 | erot = 0.227892126762103 | epot = -15.0137487619544 | etot = -14.6424332451937 +314000 ekin = 0.132524706020331 | erot = 0.270416174781571 | epot = -15.0453741260009 | etot = -14.642433245199 +315000 ekin = 0.120869409554577 | erot = 0.316769708289568 | epot = -15.0800723630506 | etot = -14.6424332452064 +316000 ekin = 0.1088385461069 | erot = 0.366495437994219 | epot = -15.1177672293174 | etot = -14.6424332452162 +317000 ekin = 0.0968734934299854 | erot = 0.419041536808397 | epot = -15.1583482754675 | etot = -14.6424332452291 +318000 ekin = 0.0854675378572642 | erot = 0.473758725762781 | epot = -15.2016595088659 | etot = -14.6424332452459 +319000 ekin = 0.0751507271474209 | erot = 0.529900497446471 | epot = -15.2474844698617 | etot = -14.6424332452678 +320000 ekin = 0.0664678443385232 | erot = 0.586627760737817 | epot = -15.2955288503722 | etot = -14.6424332452959 +321000 ekin = 0.0599504590581789 | erot = 0.643019202689382 | epot = -15.3454029070786 | etot = -14.6424332453311 +322000 ekin = 0.0560852142815269 | erot = 0.698088453264983 | epot = -15.3966069129204 | etot = -14.6424332453739 +323000 ekin = 0.0552815181260071 | erot = 0.750808639914411 | epot = -15.4485234034645 | etot = -14.6424332454241 +324000 ekin = 0.057842325521187 | erot = 0.800144112656294 | epot = -15.5004196836582 | etot = -14.6424332454807 +325000 ekin = 0.063941486463515 | erot = 0.845088070114582 | epot = -15.5514628021197 | etot = -14.6424332455416 +326000 ekin = 0.0736101694204757 | erot = 0.8847036899678 | epot = -15.6007471049927 | etot = -14.6424332456044 +327000 ekin = 0.0867333560885493 | erot = 0.918165419814647 | epot = -15.6473320215694 | etot = -14.6424332456662 +328000 ekin = 0.103055779602218 | erot = 0.944796600226722 | epot = -15.690285625553 | etot = -14.642433245724 +329000 ekin = 0.122195446168401 | erot = 0.964099781598492 | epot = -15.7287284735425 | etot = -14.6424332457756 +330000 ekin = 0.143662406707274 | erot = 0.97577699624252 | epot = -15.7618726487685 | etot = -14.6424332458188 +331000 ekin = 0.166880785130066 | erot = 0.979738667524184 | epot = -15.7890526985066 | etot = -14.6424332458523 +332000 ekin = 0.191212923965916 | erot = 0.976101405909932 | epot = -15.8097475757513 | etot = -14.6424332458755 +333000 ekin = 0.215985355315126 | erot = 0.96517623354676 | epot = -15.8235948347498 | etot = -14.6424332458879 +334000 ekin = 0.240516656826312 | erot = 0.947449485120633 | epot = -15.8303993878361 | etot = -14.6424332458891 +335000 ekin = 0.264146896081082 | erot = 0.923558676876312 | epot = -15.8301388188364 | etot = -14.642433245879 +336000 ekin = 0.286267467748831 | erot = 0.894265184768772 | epot = -15.8229658983753 | etot = -14.6424332458577 +337000 ekin = 0.306349134744516 | erot = 0.86042493934443 | epot = -15.8092073199143 | etot = -14.6424332458253 +338000 ekin = 0.323965497669028 | erot = 0.822957838329898 | epot = -15.7893565817819 | etot = -14.642433245783 +339000 ekin = 0.338809250783309 | erot = 0.782816380156821 | epot = -15.7640588766722 | etot = -14.6424332457321 +340000 ekin = 0.350699444228147 | erot = 0.740954141308479 | epot = -15.7340868312114 | etot = -14.6424332456748 +341000 ekin = 0.359579293531077 | erot = 0.698295027836124 | epot = -15.700307566981 | etot = -14.6424332456138 +342000 ekin = 0.365505462149771 | erot = 0.65570454203815 | epot = -15.6636432497397 | etot = -14.6424332455518 +343000 ekin = 0.368630832656574 | erot = 0.613964463467596 | epot = -15.6250285416159 | etot = -14.6424332454917 +344000 ekin = 0.369183369584824 | erot = 0.573752273081762 | epot = -15.5853688881025 | etot = -14.6424332454359 +345000 ekin = 0.367443732820381 | erot = 0.535626361233121 | epot = -15.5455033394399 | etot = -14.6424332453864 +346000 ekin = 0.363723933128391 | erot = 0.500017626275295 | epot = -15.5061748047483 | etot = -14.6424332453446 +347000 ekin = 0.358348705274855 | erot = 0.467227585425635 | epot = -15.4680095360116 | etot = -14.6424332453111 +348000 ekin = 0.351640582952574 | erot = 0.437432666905905 | epot = -15.4315064951445 | etot = -14.642433245286 +349000 ekin = 0.343909024693095 | erot = 0.41069398616735 | epot = -15.3970362561291 | etot = -14.6424332452687 +350000 ekin = 0.335443435967589 | erot = 0.386971649877954 | epot = -15.3648483311043 | etot = -14.6424332452587 +351000 ekin = 0.326509584093047 | erot = 0.366142474248719 | epot = -15.335085303596 | etot = -14.6424332452542 +352000 ekin = 0.31734869902189 | erot = 0.348019930398469 | epot = -15.3078018746744 | etot = -14.642433245254 +353000 ekin = 0.308178466648795 | erot = 0.332375117499601 | epot = -15.2829868294052 | etot = -14.6424332452568 +354000 ekin = 0.299195119854714 | erot = 0.318957598137068 | epot = -15.2605859632527 | etot = -14.6424332452609 +355000 ekin = 0.290575888249386 | erot = 0.307515001368932 | epot = -15.2405241348834 | etot = -14.6424332452651 +356000 ekin = 0.282481160313163 | erot = 0.297810406216367 | epot = -15.222724811798 | etot = -14.6424332452684 +357000 ekin = 0.275055828994536 | erot = 0.289636664277623 | epot = -15.2071257385424 | etot = -14.6424332452702 +358000 ekin = 0.268429427255716 | erot = 0.2828270069126 | epot = -15.1936896794383 | etot = -14.64243324527 +359000 ekin = 0.262714810202527 | erot = 0.277261507858961 | epot = -15.1824095633294 | etot = -14.6424332452679 +360000 ekin = 0.258005302570158 | erot = 0.272869227750137 | epot = -15.1733077755847 | etot = -14.6424332452644 +361000 ekin = 0.254370400622446 | erot = 0.269626137803926 | epot = -15.1664297836866 | etot = -14.6424332452602 +362000 ekin = 0.251850290179257 | erot = 0.267549186090192 | epot = -15.1618327215256 | etot = -14.6424332452562 +363000 ekin = 0.250449609863309 | erot = 0.266687109599918 | epot = -15.1595699647169 | etot = -14.6424332452537 +364000 ekin = 0.250131041863869 | erot = 0.267108788860229 | epot = -15.1596730759781 | etot = -14.642433245254 +365000 ekin = 0.250809442162608 | erot = 0.268890073930453 | epot = -15.1621327613513 | etot = -14.6424332452583 +366000 ekin = 0.252347318763942 | erot = 0.272100073008303 | epot = -15.1668806370396 | etot = -14.6424332452674 +367000 ekin = 0.254552520179202 | erot = 0.276787886821285 | epot = -15.1737736522826 | etot = -14.6424332452822 +368000 ekin = 0.257178996154138 | erot = 0.282970699525187 | epot = -15.1825829409824 | etot = -14.6424332453031 +369000 ekin = 0.259931424909754 | erot = 0.290624011144305 | epot = -15.192988681384 | etot = -14.64243324533 +370000 ekin = 0.262474349327938 | erot = 0.299674631815232 | epot = -15.2045822265054 | etot = -14.6424332453622 +371000 ekin = 0.264446209429919 | erot = 0.30999686929688 | epot = -15.2168763241253 | etot = -14.6424332453985 +372000 ekin = 0.265478281863403 | erot = 0.321412142685467 | epot = -15.2293236699861 | etot = -14.6424332454372 +373000 ekin = 0.265218028292392 | erot = 0.333692059446794 | epot = -15.2413433332155 | etot = -14.6424332454763 +374000 ekin = 0.263355721250465 | erot = 0.346564809668633 | epot = -15.2523537764321 | etot = -14.642433245513 +375000 ekin = 0.259652497503914 | erot = 0.35972456799486 | epot = -15.2618103110439 | etot = -14.6424332455451 +376000 ekin = 0.253967268937827 | erot = 0.372843454380799 | epot = -15.2692439688887 | etot = -14.6424332455701 +377000 ekin = 0.246279333501497 | erot = 0.385585491294786 | epot = -15.274298070382 | etot = -14.6424332455857 +378000 ekin = 0.236703249878266 | erot = 0.397621906698155 | epot = -15.2767584021673 | etot = -14.6424332455909 +379000 ekin = 0.225492756944983 | erot = 0.408647066931749 | epot = -15.2765730694618 | etot = -14.6424332455851 +380000 ekin = 0.213031377539262 | erot = 0.418394278996725 | epot = -15.2738589021049 | etot = -14.6424332455689 +381000 ekin = 0.199808877315933 | erot = 0.42665067621188 | epot = -15.2688927990715 | etot = -14.6424332455437 +382000 ekin = 0.186384809019062 | erot = 0.433270396055884 | epot = -15.2620884505868 | etot = -14.6424332455119 +383000 ekin = 0.173342616144133 | erot = 0.438185279050674 | epot = -15.2539611406711 | etot = -14.6424332454762 +384000 ekin = 0.161239700831467 | erot = 0.441412371402834 | epot = -15.2450853176736 | etot = -14.6424332454393 +385000 ekin = 0.15055995464762 | erot = 0.44305761255288 | epot = -15.2360508126044 | etot = -14.6424332454039 +386000 ekin = 0.1416751296992 | erot = 0.443315241523152 | epot = -15.2274236165942 | etot = -14.6424332453718 +387000 ekin = 0.134820015698004 | erot = 0.442462667348858 | epot = -15.2197159283911 | etot = -14.6424332453442 +388000 ekin = 0.130083976413563 | erot = 0.440850813513923 | epot = -15.2133680352489 | etot = -14.6424332453214 +389000 ekin = 0.127418570237896 | erot = 0.438890246279034 | epot = -15.20874206182 | etot = -14.6424332453031 +390000 ekin = 0.126658423093211 | erot = 0.437033702086108 | epot = -15.2061253704679 | etot = -14.6424332452886 +391000 ekin = 0.127550804261002 | erot = 0.435755902066214 | epot = -15.2057399516043 | etot = -14.6424332452771 +392000 ekin = 0.129788752935804 | erot = 0.435531744058807 | epot = -15.2077537422628 | etot = -14.6424332452682 +393000 ekin = 0.13304305531626 | erot = 0.436814065078312 | epot = -15.2122903656558 | etot = -14.6424332452612 +394000 ekin = 0.136989561466103 | erot = 0.440012156511487 | epot = -15.2194349632339 | etot = -14.6424332452563 +395000 ekin = 0.14132983304257 | erot = 0.44547209688668 | epot = -15.2292351751828 | etot = -14.6424332452536 +396000 ekin = 0.145804542777681 | erot = 0.453459767650225 | epot = -15.2416975556816 | etot = -14.6424332452537 +397000 ekin = 0.150200153189366 | erot = 0.464147173463303 | epot = -15.25678057191 | etot = -14.6424332452573 +398000 ekin = 0.154350089767278 | erot = 0.477602441560288 | epot = -15.2743857765924 | etot = -14.6424332452648 +399000 ekin = 0.158131920623957 | erot = 0.49378366115725 | epot = -15.2943488270583 | etot = -14.6424332452771 +400000 ekin = 0.161462056175852 | erot = 0.512536568007638 | epot = -15.3164318694777 | etot = -14.6424332452942 +401000 ekin = 0.164289301183564 | erot = 0.533595989003432 | epot = -15.3403185355036 | etot = -14.6424332453166 +402000 ekin = 0.16658832305357 | erot = 0.556590928840415 | epot = -15.3656124972378 | etot = -14.6424332453438 +403000 ekin = 0.168353810382888 | erot = 0.581053183644666 | epot = -15.3918402394033 | etot = -14.6424332453758 +404000 ekin = 0.169595821304612 | erot = 0.606429376023098 | epot = -15.4184584427392 | etot = -14.6424332454115 +405000 ekin = 0.170336578565562 | erot = 0.63209629254019 | epot = -15.4448661165559 | etot = -14.6424332454501 +406000 ekin = 0.170608761982373 | erot = 0.657379344514174 | epot = -15.4704213519868 | etot = -14.6424332454903 +407000 ekin = 0.170455178570794 | erot = 0.681573854093766 | epot = -15.494462278195 | etot = -14.6424332455304 +408000 ekin = 0.169929554813017 | erot = 0.703968692150334 | epot = -15.5163314925322 | etot = -14.6424332455689 +409000 ekin = 0.169098093454334 | erot = 0.723871579520639 | epot = -15.5354029185788 | etot = -14.6424332456039 +410000 ekin = 0.168041369043284 | erot = 0.740635137247676 | epot = -15.5511097519246 | etot = -14.6424332456336 +411000 ekin = 0.16685610281106 | erot = 0.753682569970645 | epot = -15.5629719184382 | etot = -14.6424332456565 +412000 ekin = 0.165656359034691 | erot = 0.762531725092763 | epot = -15.5706213297985 | etot = -14.6424332456711 +413000 ekin = 0.16457374171258 | erot = 0.766816218739503 | epot = -15.5738232061285 | etot = -14.6424332456764 +414000 ekin = 0.163756240958051 | erot = 0.766302377571847 | epot = -15.5724918642017 | etot = -14.6424332456718 +415000 ekin = 0.163365479945346 | erot = 0.760900920225164 | epot = -15.5666996458277 | etot = -14.6424332456572 +416000 ekin = 0.16357224009341 | erot = 0.75067258670007 | epot = -15.5566780724265 | etot = -14.642433245633 +417000 ekin = 0.164550286198177 | erot = 0.735827297892157 | epot = -15.5428108296905 | etot = -14.6424332456002 +418000 ekin = 0.166468663391054 | erot = 0.71671685730188 | epot = -15.5256187662531 | etot = -14.6424332455602 +419000 ekin = 0.169482781124205 | erot = 0.69382164910088 | epot = -15.5057376757398 | etot = -14.6424332455147 +420000 ekin = 0.17372472266442 | erot = 0.667732191685371 | epot = -15.4838901598156 | etot = -14.6424332454658 +421000 ekin = 0.179293310757533 | erot = 0.639126725583772 | epot = -15.460853281757 | etot = -14.6424332454157 +422000 ekin = 0.18624451451762 | erot = 0.608746211201687 | epot = -15.437423971086 | etot = -14.6424332453667 +423000 ekin = 0.194582798143094 | erot = 0.577368165579487 | epot = -15.4143842090434 | etot = -14.6424332453208 +424000 ekin = 0.204253993028008 | erot = 0.545780680988006 | epot = -15.392467919296 | etot = -14.64243324528 +425000 ekin = 0.215140228915644 | erot = 0.514757766833632 | epot = -15.3723312409951 | etot = -14.6424332452459 +426000 ekin = 0.22705739519611 | erot = 0.485036881516617 | epot = -15.3545275219322 | etot = -14.6424332452194 +427000 ekin = 0.239755526224917 | erot = 0.457299221562847 | epot = -15.3394879929896 | etot = -14.6424332452018 +428000 ekin = 0.252922416268543 | erot = 0.432153058135964 | epot = -15.3275087195978 | etot = -14.6424332451933 +429000 ekin = 0.266190667178511 | erot = 0.410120192008996 | epot = -15.3187441043811 | etot = -14.6424332451936 +430000 ekin = 0.279148248284993 | erot = 0.391625457763317 | epot = -15.3132069512512 | etot = -14.6424332452029 +431000 ekin = 0.291352495292879 | erot = 0.376989149811629 | epot = -15.3107748903245 | etot = -14.64243324522 +432000 ekin = 0.302347287569384 | erot = 0.366422254467196 | epot = -15.3112027872808 | etot = -14.6424332452442 +433000 ekin = 0.311682921770386 | erot = 0.360024429013363 | epot = -15.314140596057 | etot = -14.6424332452733 +434000 ekin = 0.318937954386255 | erot = 0.357784738271778 | epot = -15.3191559379639 | etot = -14.6424332453059 +435000 ekin = 0.323742037713914 | erot = 0.359585207274041 | epot = -15.3257604903287 | etot = -14.6424332453407 +436000 ekin = 0.325798554030506 | erot = 0.365207245307274 | epot = -15.3334390447139 | etot = -14.6424332453761 +437000 ekin = 0.324905697096481 | erot = 0.374340922351912 | epot = -15.3416798648573 | etot = -14.642433245409 +438000 ekin = 0.320974589857387 | erot = 0.38659693016297 | epot = -15.350004765458 | etot = -14.6424332454377 +439000 ekin = 0.314043077745106 | erot = 0.401520852188694 | epot = -15.3579971753951 | etot = -14.6424332454613 +440000 ekin = 0.304283988018871 | erot = 0.418609132217954 | epot = -15.3653263657147 | etot = -14.6424332454779 +441000 ekin = 0.292006859109421 | erot = 0.437325916197858 | epot = -15.3717660207937 | etot = -14.6424332454864 +442000 ekin = 0.277652365812285 | erot = 0.457119792524558 | epot = -15.3772054038237 | etot = -14.6424332454869 +443000 ekin = 0.261778853587334 | erot = 0.477439412182338 | epot = -15.3816515112496 | etot = -14.6424332454799 +444000 ekin = 0.245040553430229 | erot = 0.497747053383812 | epot = -15.3852208522809 | etot = -14.6424332454669 +445000 ekin = 0.228157260415745 | erot = 0.517529408210577 | epot = -15.3881199140755 | etot = -14.6424332454491 +446000 ekin = 0.211875681724426 | erot = 0.536305196865301 | epot = -15.3906141240194 | etot = -14.6424332454296 +447000 ekin = 0.196923472676264 | erot = 0.553629632762624 | epot = -15.3929863508503 | etot = -14.6424332454114 +448000 ekin = 0.183958277875564 | erot = 0.569096233380439 | epot = -15.3954877566541 | etot = -14.6424332453981 +449000 ekin = 0.173515771308145 | erot = 0.582336947161166 | epot = -15.3982859638623 | etot = -14.6424332453929 +450000 ekin = 0.165962361194716 | erot = 0.593021970155278 | epot = -15.4014175767483 | etot = -14.6424332453983 +451000 ekin = 0.161459280831071 | erot = 0.600860851258448 | epot = -15.4047533775048 | etot = -14.6424332454152 +452000 ekin = 0.159944578250394 | erot = 0.605606408084745 | epot = -15.4079842317782 | etot = -14.6424332454431 +453000 ekin = 0.161137653112604 | erot = 0.607062496375647 | epot = -15.4106333949675 | etot = -14.6424332454792 +454000 ekin = 0.164567591511419 | erot = 0.605095779312697 | epot = -15.4120966163436 | etot = -14.6424332455194 +455000 ekin = 0.169622334208404 | erot = 0.599650455426745 | epot = -15.4117060351936 | etot = -14.6424332455584 +456000 ekin = 0.175611802350263 | erot = 0.590763702898767 | epot = -15.4088087508399 | etot = -14.6424332455909 +457000 ekin = 0.181835621982496 | erot = 0.578578749366124 | epot = -15.4028476169608 | etot = -14.6424332456122 +458000 ekin = 0.18764572703167 | erot = 0.563352302650977 | epot = -15.3934312753017 | etot = -14.6424332456191 +459000 ekin = 0.192495880386128 | erot = 0.545453717150014 | epot = -15.3803828431463 | etot = -14.6424332456101 +460000 ekin = 0.19597338163879 | erot = 0.525354597711273 | epot = -15.3637612249358 | etot = -14.6424332455858 +461000 ekin = 0.197811920993009 | erot = 0.503609203462558 | epot = -15.3438543700042 | etot = -14.6424332455486 +462000 ekin = 0.19788772492106 | erot = 0.480827560282267 | epot = -15.3211485307047 | etot = -14.6424332455014 +463000 ekin = 0.196203198487162 | erot = 0.457644248436047 | epot = -15.2962806923717 | etot = -14.6424332454485 +464000 ekin = 0.192863034127886 | erot = 0.434686220428428 | epot = -15.2699824999498 | etot = -14.6424332453935 +465000 ekin = 0.188047435824139 | erot = 0.412542760090385 | epot = -15.2430234412545 | etot = -14.64243324534 +466000 ekin = 0.181986107554585 | erot = 0.391740010671268 | epot = -15.2161593635165 | etot = -14.6424332452907 +467000 ekin = 0.174935400199653 | erot = 0.372721626734306 | epot = -15.1900902721816 | etot = -14.6424332452476 +468000 ekin = 0.167159826103645 | erot = 0.355836258350829 | epot = -15.1654293296665 | etot = -14.642433245212 +469000 ekin = 0.158918218023908 | erot = 0.341331890764793 | epot = -15.1426833539731 | etot = -14.6424332451844 +470000 ekin = 0.15045418565433 | erot = 0.32935658463347 | epot = -15.1222440154524 | etot = -14.6424332451646 +471000 ekin = 0.141990180750341 | erot = 0.319964871776709 | epot = -15.1043882976792 | etot = -14.6424332451522 +472000 ekin = 0.133724353868939 | erot = 0.313128906245089 | epot = -15.08928650526 | etot = -14.642433245146 +473000 ekin = 0.125829398102414 | erot = 0.308753392324214 | epot = -15.0770160355716 | etot = -14.642433245145 +474000 ekin = 0.118452666363562 | erot = 0.306693264413826 | epot = -15.0675791759251 | etot = -14.6424332451477 +475000 ekin = 0.111716976219122 | erot = 0.306773053290683 | epot = -15.0609232746627 | etot = -14.6424332451529 +476000 ekin = 0.10572165563334 | erot = 0.308806833537627 | epot = -15.0569617343301 | etot = -14.6424332451591 +477000 ekin = 0.100543523675759 | erot = 0.312617617130285 | epot = -15.0555943859712 | etot = -14.6424332451652 +478000 ekin = 0.0962376398644792 | erot = 0.31805505563531 | epot = -15.0567259406699 | etot = -14.6424332451701 +479000 ekin = 0.0928377950024481 | erot = 0.325010357030128 | epot = -15.0602813972058 | etot = -14.6424332451732 +480000 ekin = 0.0903568546345918 | erot = 0.33342742776329 | epot = -15.066217527572 | etot = -14.6424332451741 +481000 ekin = 0.0887871989358495 | erot = 0.343309423709778 | epot = -15.0745298678181 | etot = -14.6424332451725 +482000 ekin = 0.0881016191320247 | erot = 0.354720133057113 | epot = -15.0852549973578 | etot = -14.6424332451687 +483000 ekin = 0.0882551127439553 | erot = 0.367779908272464 | epot = -15.0984682661794 | etot = -14.642433245163 +484000 ekin = 0.0891880440138003 | erot = 0.382656193507601 | epot = -15.1142774826776 | etot = -14.6424332451562 +485000 ekin = 0.0908310739109808 | erot = 0.399549033146284 | epot = -15.1328133522061 | etot = -14.6424332451488 +486000 ekin = 0.0931120890990374 | erot = 0.418672269923129 | epot = -15.1542176041639 | etot = -14.6424332451417 +487000 ekin = 0.0959650526392593 | erot = 0.440231422321011 | epot = -15.1786297200963 | etot = -14.642433245136 +488000 ekin = 0.0993402613867364 | erot = 0.464399451384487 | epot = -15.2061729579036 | etot = -14.6424332451324 +489000 ekin = 0.103214957397678 | erot = 0.491291775403258 | epot = -15.2369399779328 | etot = -14.6424332451318 +490000 ekin = 0.107602676597184 | erot = 0.520941965498208 | epot = -15.2709778872308 | etot = -14.6424332451354 +491000 ekin = 0.112559247664622 | erot = 0.553279563916956 | epot = -15.3082720567259 | etot = -14.6424332451443 +492000 ekin = 0.118183136723597 | erot = 0.588111425308452 | epot = -15.3487278071918 | etot = -14.6424332451598 +493000 ekin = 0.12460804012638 | erot = 0.62510790827898 | epot = -15.3921491935888 | etot = -14.6424332451834 +494000 ekin = 0.131986393312561 | erot = 0.663795156035111 | epot = -15.4382147945646 | etot = -14.6424332452169 +495000 ekin = 0.140463823900159 | erot = 0.703554605721736 | epot = -15.4864516748841 | etot = -14.6424332452622 +496000 ekin = 0.15014640803584 | erot = 0.743630741563187 | epot = -15.5362103949193 | etot = -14.6424332453203 +497000 ekin = 0.161064579071316 | erot = 0.783147917317585 | epot = -15.5866457417809 | etot = -14.642433245392 +498000 ekin = 0.173139219157384 | erot = 0.821136754972775 | epot = -15.6367092196065 | etot = -14.6424332454764 +499000 ekin = 0.186156317833383 | erot = 0.856570103856722 | epot = -15.6851596672614 | etot = -14.6424332455713 +500000 ekin = 0.199756195068936 | erot = 0.888407758274067 | epot = -15.7305971990159 | etot = -14.6424332456729 +501000 ekin = 0.21344151783734 | erot = 0.915648078732879 | epot = -15.7715228423456 | etot = -14.6424332457754 +502000 ekin = 0.226605416598004 | erot = 0.937383433649205 | epot = -15.8064220961192 | etot = -14.642433245872 +503000 ekin = 0.238577508977599 | erot = 0.952855183124955 | epot = -15.833865938058 | etot = -14.6424332459554 +504000 ekin = 0.248682347016341 | erot = 0.961503066788411 | epot = -15.8526186598236 | etot = -14.6424332460188 +505000 ekin = 0.256302488969601 | erot = 0.963003656366721 | epot = -15.8617393913931 | etot = -14.6424332460567 +506000 ekin = 0.260937583144201 | erot = 0.957293217920631 | epot = -15.8606640471306 | etot = -14.6424332460658 +507000 ekin = 0.262251679299254 | erot = 0.944571918258648 | epot = -15.8492568436029 | etot = -14.642433246045 +508000 ekin = 0.260103184111419 | erot = 0.925288564934488 | epot = -15.827824995042 | etot = -14.6424332459961 +509000 ekin = 0.254554875280464 | erot = 0.90010753693787 | epot = -15.7970956581413 | etot = -14.642433245923 +510000 ekin = 0.245864483348196 | erot = 0.869861717985383 | epot = -15.7581594471648 | etot = -14.6424332458312 +511000 ekin = 0.234458914526896 | erot = 0.835496660126456 | epot = -15.7123888203806 | etot = -14.6424332457273 +512000 ekin = 0.22089682023999 | erot = 0.798011684065881 | epot = -15.6613417499238 | etot = -14.642433245618 +513000 ekin = 0.205824805087888 | erot = 0.758403224578321 | epot = -15.6066612751757 | etot = -14.6424332455095 +514000 ekin = 0.189932244116178 | erot = 0.717614706860286 | epot = -15.5499801963839 | etot = -14.6424332454074 +515000 ekin = 0.17390874819978 | erot = 0.676495918872563 | epot = -15.4928379123882 | etot = -14.6424332453159 +516000 ekin = 0.158407108509004 | erot = 0.635773516025323 | epot = -15.4366138697724 | etot = -14.6424332452381 +517000 ekin = 0.1440133501839 | erot = 0.596033149118113 | epot = -15.3824797444781 | etot = -14.6424332451761 +518000 ekin = 0.131224514118008 | erot = 0.557712825688944 | epot = -15.3313705849373 | etot = -14.6424332451304 +519000 ekin = 0.120434042405821 | erot = 0.521106495597703 | epot = -15.283973783104 | etot = -14.6424332451005 +520000 ekin = 0.111924165176696 | erot = 0.48637644319974 | epot = -15.2407338534618 | etot = -14.6424332450854 +521000 ekin = 0.105864424815862 | erot = 0.453572806060421 | epot = -15.2018704759592 | etot = -14.6424332450829 +522000 ekin = 0.102315362067372 | erot = 0.422658367131508 | epot = -15.1674069742899 | etot = -14.642433245091 +523000 ekin = 0.101236366465152 | erot = 0.393536647097 | epot = -15.137206258669 | etot = -14.6424332451069 +524000 ekin = 0.102496717236721 | erot = 0.366081244308229 | epot = -15.1110112066728 | etot = -14.6424332451279 +525000 ekin = 0.105888887336008 | erot = 0.340164343214705 | epot = -15.088486475702 | etot = -14.6424332451513 +526000 ekin = 0.111143247850893 | erot = 0.315682368378702 | epot = -15.0692588614046 | etot = -14.642433245175 +527000 ekin = 0.117943398962381 | erot = 0.292576937807028 | epot = -15.0529535819665 | etot = -14.6424332451971 +528000 ekin = 0.125941474255768 | erot = 0.270849598243881 | epot = -15.0392243177156 | etot = -14.6424332452159 +529000 ekin = 0.134772916010344 | erot = 0.250569317239541 | epot = -15.0277754784805 | etot = -14.6424332452306 +530000 ekin = 0.144070383403707 | erot = 0.231872340652279 | epot = -15.0183759692969 | etot = -14.6424332452409 +531000 ekin = 0.153476601970632 | erot = 0.214954741435395 | epot = -15.010864588653 | etot = -14.642433245247 +532000 ekin = 0.1626560540789 | erot = 0.200058697649321 | epot = -15.0051479969777 | etot = -14.6424332452495 +533000 ekin = 0.171305419081489 | erot = 0.187454143184939 | epot = -15.0011928075153 | etot = -14.6424332452489 +534000 ekin = 0.179162595540411 | erot = 0.177417842695355 | epot = -14.9990136834822 | etot = -14.6424332452464 +535000 ekin = 0.186014006486684 | erot = 0.170212094444257 | epot = -14.9986593461736 | etot = -14.6424332452427 +536000 ekin = 0.191699759240443 | erot = 0.166065149228308 | epot = -15.0001981537074 | etot = -14.6424332452386 +537000 ekin = 0.196116169931545 | erot = 0.165155084981508 | epot = -15.0037045001479 | etot = -14.6424332452349 +538000 ekin = 0.199215220533704 | erot = 0.167598364573368 | epot = -15.0092468303392 | etot = -14.6424332452321 +539000 ekin = 0.201000709669604 | erot = 0.173443713619075 | epot = -15.0168776685195 | etot = -14.6424332452308 +540000 ekin = 0.201521164038046 | erot = 0.182671367033628 | epot = -15.026625776303 | etot = -14.6424332452313 +541000 ekin = 0.200859940141535 | erot = 0.195197211442984 | epot = -15.0384903968185 | etot = -14.642433245234 +542000 ekin = 0.199123298889063 | erot = 0.210880936223687 | epot = -15.0524374803519 | etot = -14.6424332452391 +543000 ekin = 0.196427519384046 | erot = 0.2295370177894 | epot = -15.0683977824198 | etot = -14.6424332452464 +544000 ekin = 0.192886294945241 | erot = 0.25094720200222 | epot = -15.0862667422039 | etot = -14.6424332452565 +545000 ekin = 0.188599710887441 | erot = 0.274873110235132 | epot = -15.1059060663912 | etot = -14.6424332452687 +546000 ekin = 0.183646045242704 | erot = 0.301067663118917 | epot = -15.1271469536446 | etot = -14.642433245283 +547000 ekin = 0.178077473818685 | erot = 0.329284179373518 | epot = -15.1497948984912 | etot = -14.642433245299 +548000 ekin = 0.171920510267331 | erot = 0.359282253783689 | epot = -15.1736360093672 | etot = -14.6424332453162 +549000 ekin = 0.165181670578021 | erot = 0.390829837831202 | epot = -15.1984447537431 | etot = -14.6424332453339 +550000 ekin = 0.157858408655527 | erot = 0.423701326917663 | epot = -15.2239929809248 | etot = -14.6424332453516 +551000 ekin = 0.149954809005965 | erot = 0.457671882716405 | epot = -15.2500599370908 | etot = -14.6424332453685 +552000 ekin = 0.141500835823196 | erot = 0.492508662660419 | epot = -15.2764427438674 | etot = -14.6424332453838 +553000 ekin = 0.132573145481942 | erot = 0.527960055124252 | epot = -15.3029664460031 | etot = -14.6424332453969 +554000 ekin = 0.123314645148993 | erot = 0.563744383269579 | epot = -15.329492273826 | etot = -14.6424332454074 +555000 ekin = 0.11394927090318 | erot = 0.599539792623581 | epot = -15.3559223089418 | etot = -14.642433245415 +556000 ekin = 0.104788088807789 | erot = 0.634977129563578 | epot = -15.3821984637916 | etot = -14.6424332454203 +557000 ekin = 0.0962230654780937 | erot = 0.669637513724418 | epot = -15.4082938246266 | etot = -14.6424332454241 +558000 ekin = 0.0887059614428439 | erot = 0.703055990480566 | epot = -15.4341951973516 | etot = -14.6424332454282 +559000 ekin = 0.0827118847741871 | erot = 0.734732129424035 | epot = -15.4598772596329 | etot = -14.6424332454346 +560000 ekin = 0.0786899547259807 | erot = 0.764147748398847 | epot = -15.4852709485702 | etot = -14.6424332454454 +561000 ekin = 0.0770067720633659 | erot = 0.790791153075989 | epot = -15.5102311706017 | etot = -14.6424332454624 +562000 ekin = 0.0778911706764631 | erot = 0.814186471629129 | epot = -15.534510887792 | etot = -14.6424332454864 +563000 ekin = 0.0813901113672907 | erot = 0.833925925483065 | epot = -15.5577492823675 | etot = -14.6424332455171 +564000 ekin = 0.0873448530219359 | erot = 0.849702302565726 | epot = -15.57948040114 | etot = -14.6424332455523 +565000 ekin = 0.0953935152543113 | erot = 0.861338569497175 | epot = -15.5991653303401 | etot = -14.6424332455886 +566000 ekin = 0.105001366119702 | erot = 0.868811531657282 | epot = -15.6162461433985 | etot = -14.6424332456215 +567000 ekin = 0.115514789210848 | erot = 0.872266750928135 | epot = -15.6302147857853 | etot = -14.6424332456464 +568000 ekin = 0.126230320990576 | erot = 0.872022546760986 | epot = -15.6406861134105 | etot = -14.6424332456589 +569000 ekin = 0.136467575205475 | erot = 0.868561781937934 | epot = -15.6474626027995 | etot = -14.6424332456561 +570000 ekin = 0.145634823229257 | erot = 0.862511177262809 | epot = -15.650579246129 | etot = -14.642433245637 +571000 ekin = 0.153278250260102 | erot = 0.854608991356203 | epot = -15.6503204872187 | etot = -14.6424332456024 +572000 ekin = 0.159109636953932 | erot = 0.845662918616737 | epot = -15.6472058011258 | etot = -14.6424332455552 +573000 ekin = 0.163011362017374 | erot = 0.836500892319944 | epot = -15.6419454998372 | etot = -14.6424332454999 +574000 ekin = 0.165021239080146 | erot = 0.82791805820528 | epot = -15.6353725427274 | etot = -14.642433245442 +575000 ekin = 0.165302195908609 | erot = 0.820623479704234 | epot = -15.628358921 | etot = -14.6424332453872 +576000 ekin = 0.164102988101204 | erot = 0.815190165399022 | epot = -15.6217263988411 | etot = -14.6424332453409 +577000 ekin = 0.16171615238716 | erot = 0.812011817944629 | epot = -15.6161612156398 | etot = -14.642433245308 +578000 ekin = 0.158438569371814 | erot = 0.811269345694708 | epot = -15.6121411603584 | etot = -14.6424332452919 +579000 ekin = 0.154538688869361 | erot = 0.812909695780807 | epot = -15.6098816299448 | etot = -14.6424332452946 +580000 ekin = 0.150232988454484 | erot = 0.816638977241892 | epot = -15.6093052110128 | etot = -14.6424332453164 +581000 ekin = 0.145672809814972 | erot = 0.821931135411058 | epot = -15.610037190582 | etot = -14.642433245356 +582000 ekin = 0.140941476791515 | erot = 0.828052590350937 | epot = -15.6114273125529 | etot = -14.6424332454104 +583000 ekin = 0.136060602599172 | erot = 0.834102246896438 | epot = -15.6125960949711 | etot = -14.6424332454755 +584000 ekin = 0.131003759896596 | erot = 0.839065139158377 | epot = -15.6125021446008 | etot = -14.6424332455458 +585000 ekin = 0.125715216483019 | erot = 0.841876757449112 | epot = -15.6100252195477 | etot = -14.6424332456156 +586000 ekin = 0.120131224768949 | erot = 0.841493945666844 | epot = -15.6040584161145 | etot = -14.6424332456787 +587000 ekin = 0.114201380572134 | erot = 0.836967317753832 | epot = -15.5936019440557 | etot = -14.6424332457297 +588000 ekin = 0.107907808226742 | erot = 0.827509595983301 | epot = -15.5778506499739 | etot = -14.6424332457638 +589000 ekin = 0.101280337909734 | erot = 0.81255426067366 | epot = -15.5562678443609 | etot = -14.6424332457776 +590000 ekin = 0.0944063548788447 | erot = 0.791799488420614 | epot = -15.5286390890685 | etot = -14.642433245769 +591000 ekin = 0.0874345511052151 | erot = 0.76523351922336 | epot = -15.4951013160666 | etot = -14.642433245738 +592000 ekin = 0.0805723392085189 | erot = 0.733139214285282 | epot = -15.45614479918 | etot = -14.6424332456862 +593000 ekin = 0.0740771594080953 | erot = 0.696077455348749 | epot = -15.4125878603736 | etot = -14.6424332456168 +594000 ekin = 0.0682423089599914 | erot = 0.654850963358167 | epot = -15.3655265178524 | etot = -14.6424332455342 +595000 ekin = 0.0633782539014622 | erot = 0.610451848323624 | epot = -15.316263347669 | etot = -14.6424332454439 +596000 ekin = 0.0597906540649622 | erot = 0.563997548401124 | epot = -15.266221447818 | etot = -14.6424332453519 +597000 ekin = 0.0577565493624107 | erot = 0.516660644084268 | epot = -15.2168504387109 | etot = -14.6424332452643 +598000 ekin = 0.0575003158536292 | erot = 0.46959829435364 | epot = -15.1695318553937 | etot = -14.6424332451864 +599000 ekin = 0.0591710965286411 | erot = 0.423886769451092 | epot = -15.125491111103 | etot = -14.6424332451233 +600000 ekin = 0.0628234356891151 | erot = 0.380465849281473 | epot = -15.085722530049 | etot = -14.6424332450784 +601000 ekin = 0.0684027903378462 | erot = 0.340096852289088 | epot = -15.0509328876808 | etot = -14.6424332450539 +602000 ekin = 0.0757374499128992 | erot = 0.303336891508859 | epot = -15.0215075864721 | etot = -14.6424332450503 +603000 ekin = 0.0845381560106908 | erot = 0.270530726252483 | epot = -14.9975021273299 | etot = -14.6424332450667 +604000 ekin = 0.0944063594078219 | erot = 0.241820347963514 | epot = -14.9786599524718 | etot = -14.6424332451004 +605000 ekin = 0.104851562460546 | erot = 0.217171224791095 | epot = -14.9644560323987 | etot = -14.6424332451471 +606000 ekin = 0.115317556389809 | erot = 0.196412930356164 | epot = -14.9541637319473 | etot = -14.6424332452013 +607000 ekin = 0.125216580353243 | erot = 0.179290709847465 | epot = -14.9469405354577 | etot = -14.6424332452569 +608000 ekin = 0.133969542490526 | erot = 0.165523445157702 | epot = -14.9419262329557 | etot = -14.6424332453075 +609000 ekin = 0.141049537028475 | erot = 0.154862582265136 | epot = -14.9383453646401 | etot = -14.6424332453465 +610000 ekin = 0.146025095175903 | erot = 0.147146040888474 | epot = -14.9356043814332 | etot = -14.6424332453689 +611000 ekin = 0.148599079335708 | erot = 0.142341118193759 | epot = -14.9333734429004 | etot = -14.6424332453709 +612000 ekin = 0.148639027542189 | erot = 0.140571068727531 | epot = -14.9316433416207 | etot = -14.6424332453509 +613000 ekin = 0.146195193893286 | erot = 0.142121441395761 | epot = -14.9307498805988 | etot = -14.6424332453097 +614000 ekin = 0.141503544705005 | erot = 0.147424293659447 | epot = -14.931361083615 | etot = -14.6424332452505 +615000 ekin = 0.134972482669537 | erot = 0.157020849768784 | epot = -14.9344265776169 | etot = -14.6424332451786 +616000 ekin = 0.127153892887427 | erot = 0.171505679772597 | epot = -14.941092817761 | etot = -14.642433245101 +617000 ekin = 0.11870096049717 | erot = 0.191457667915229 | epot = -14.9525918734383 | etot = -14.6424332450259 +618000 ekin = 0.110316794781908 | erot = 0.217364584491545 | epot = -14.9701146242349 | etot = -14.6424332449614 +619000 ekin = 0.102698942666063 | erot = 0.24954877623369 | epot = -14.9946809638151 | etot = -14.6424332449153 +620000 ekin = 0.0964852203315362 | erot = 0.288101317493775 | epot = -15.0270197827191 | etot = -14.6424332448938 +621000 ekin = 0.0922059091525968 | erot = 0.332831044367712 | epot = -15.0674701984216 | etot = -14.6424332449013 +622000 ekin = 0.0902463647100715 | erot = 0.38323345186412 | epot = -15.1159130615138 | etot = -14.6424332449397 +623000 ekin = 0.0908226920702821 | erot = 0.438482716267927 | epot = -15.1717386533468 | etot = -14.6424332450086 +624000 ekin = 0.0939716062521676 | erot = 0.497448307340542 | epot = -15.2338531586981 | etot = -14.6424332451054 +625000 ekin = 0.0995541611224928 | erot = 0.558735886785353 | epot = -15.3007232931327 | etot = -14.6424332452249 +626000 ekin = 0.10727185932578 | erot = 0.620750477457182 | epot = -15.3704555821433 | etot = -14.6424332453603 +627000 ekin = 0.11669282673767 | erot = 0.681778220901769 | epot = -15.440904293143 | etot = -14.6424332455036 +628000 ekin = 0.127285245273611 | erot = 0.740081431769978 | epot = -15.5097999226894 | etot = -14.6424332456458 +629000 ekin = 0.138455039153878 | erot = 0.794000196770909 | epot = -15.574888481703 | etot = -14.6424332457782 +630000 ekin = 0.149584842937125 | erot = 0.842052640240603 | epot = -15.6340707290701 | etot = -14.6424332458924 +631000 ekin = 0.16007149985305 | erot = 0.883025442878479 | epot = -15.6855301887134 | etot = -14.6424332459819 +632000 ekin = 0.169359720292797 | erot = 0.916046503426873 | epot = -15.7278394697614 | etot = -14.6424332460418 +633000 ekin = 0.17697005369257 | erot = 0.940632922941154 | epot = -15.7600362227032 | etot = -14.6424332460695 +634000 ekin = 0.182519961289978 | erot = 0.956709735134137 | epot = -15.781662942489 | etot = -14.6424332460649 +635000 ekin = 0.185737466035669 | erot = 0.964597760206484 | epot = -15.7927684722726 | etot = -14.6424332460304 +636000 ekin = 0.186467519303327 | erot = 0.964972204256472 | epot = -15.7938729695301 | etot = -14.6424332459703 +637000 ekin = 0.184671774604503 | erot = 0.958796660376594 | epot = -15.7859016808714 | etot = -14.6424332458903 +638000 ekin = 0.180422825778069 | erot = 0.947239527072976 | epot = -15.770095598648 | etot = -14.6424332457969 +639000 ekin = 0.173894119064868 | erot = 0.931581224196161 | epot = -15.7479085889582 | etot = -14.6424332456971 +640000 ekin = 0.165346701827808 | erot = 0.913120838753317 | epot = -15.7209007861785 | etot = -14.6424332455974 +641000 ekin = 0.155113786103713 | erot = 0.893090060089577 | epot = -15.6906370916966 | etot = -14.6424332455033 +642000 ekin = 0.143583869244232 | erot = 0.872580710306069 | epot = -15.6585978249697 | etot = -14.6424332454194 +643000 ekin = 0.131182953689577 | erot = 0.852490168054228 | epot = -15.6261063670927 | etot = -14.6424332453489 +644000 ekin = 0.11835630576118 | erot = 0.833486853990155 | epot = -15.5942764050452 | etot = -14.6424332452939 +645000 ekin = 0.105550209085084 | erot = 0.815995971212681 | epot = -15.5639794255528 | etot = -14.642433245255 +646000 ekin = 0.093194274419463 | erot = 0.800204061931152 | epot = -15.5358315815826 | etot = -14.642433245232 +647000 ekin = 0.0816850001800759 | erot = 0.786079744440879 | epot = -15.5101979898445 | etot = -14.6424332452235 +648000 ekin = 0.0713713598437969 | erot = 0.773407243193161 | epot = -15.4872118482646 | etot = -14.6424332452277 +649000 ekin = 0.0625431628717073 | erot = 0.761828976530834 | epot = -15.4668053846445 | etot = -14.642433245242 +650000 ekin = 0.0554227735503065 | erot = 0.750893453414394 | epot = -15.4487494722282 | etot = -14.6424332452635 +651000 ekin = 0.0501605027658154 | erot = 0.740104978449003 | epot = -15.4326987265042 | etot = -14.6424332452894 +652000 ekin = 0.0468336713663407 | erot = 0.728972100421355 | epot = -15.4182390171044 | etot = -14.6424332453167 +653000 ekin = 0.0454490492573823 | erot = 0.717052285945779 | epot = -15.4049345805458 | etot = -14.6424332453426 +654000 ekin = 0.0459481524943509 | erot = 0.70399086978471 | epot = -15.392372267644 | etot = -14.6424332453649 +655000 ekin = 0.0482147495286276 | erot = 0.689552835107397 | epot = -15.3802008300174 | etot = -14.6424332453814 +656000 ekin = 0.0520838761262644 | erot = 0.673646332749874 | epot = -15.3681634542669 | etot = -14.6424332453908 +657000 ekin = 0.0573516620848622 | erot = 0.656337023115527 | epot = -15.3561219305923 | etot = -14.6424332453919 +658000 ekin = 0.0637853134928166 | erot = 0.637852348219607 | epot = -15.344070907097 | etot = -14.6424332453846 +659000 ekin = 0.0711326702869886 | erot = 0.618574815847844 | epot = -15.3321407315043 | etot = -14.6424332453694 +660000 ekin = 0.0791308828101371 | erot = 0.599023454708784 | epot = -15.3205875828668 | etot = -14.6424332453479 +661000 ekin = 0.0875139366233974 | erot = 0.57982293974748 | epot = -15.309770121693 | etot = -14.6424332453222 +662000 ekin = 0.0960190004199823 | erot = 0.561660610347651 | epot = -15.3001128560629 | etot = -14.6424332452952 +663000 ekin = 0.104391848885353 | erot = 0.545232746054702 | epot = -15.2920578402108 | etot = -14.6424332452707 +664000 ekin = 0.112391863390337 | erot = 0.531182949318112 | epot = -15.2860080579609 | etot = -14.6424332452524 +665000 ekin = 0.119797262721372 | erot = 0.520037124796779 | epot = -15.2822676327621 | etot = -14.6424332452439 +666000 ekin = 0.126411190063575 | erot = 0.512141060960667 | epot = -15.2809854962725 | etot = -14.6424332452483 +667000 ekin = 0.132069035725156 | erot = 0.50760768172899 | epot = -15.2821099627212 | etot = -14.6424332452671 +668000 ekin = 0.136646914542223 | erot = 0.506281315754211 | epot = -15.2853614755972 | etot = -14.6424332453008 +669000 ekin = 0.140070616013037 | erot = 0.507725566171581 | epot = -15.2902294275325 | etot = -14.6424332453479 +670000 ekin = 0.142323740906691 | erot = 0.511239425098608 | epot = -15.2959964114102 | etot = -14.6424332454049 +671000 ekin = 0.143453306303075 | erot = 0.515903234044913 | epot = -15.3017897858151 | etot = -14.6424332454671 +672000 ekin = 0.143571012732429 | erot = 0.520652256718095 | epot = -15.3066565149792 | etot = -14.6424332455287 +673000 ekin = 0.142848733836965 | erot = 0.524371563356991 | epot = -15.3096535427773 | etot = -14.6424332455833 +674000 ekin = 0.141507613277731 | erot = 0.526002362930676 | epot = -15.3099432218337 | etot = -14.6424332456253 +675000 ekin = 0.139801302825604 | erot = 0.524647629024546 | epot = -15.3068821775003 | etot = -14.6424332456501 +676000 ekin = 0.137995095210655 | erot = 0.519664439041476 | epot = -15.3000927799068 | etot = -14.6424332456546 +677000 ekin = 0.136343677285201 | erot = 0.510732098517963 | epot = -15.2895090214411 | etot = -14.6424332456379 +678000 ekin = 0.135070664122621 | erot = 0.497888575256477 | epot = -15.2753924849801 | etot = -14.642433245601 +679000 ekin = 0.134352810444884 | erot = 0.481532294132544 | epot = -15.2583183501238 | etot = -14.6424332455464 +680000 ekin = 0.134310862655773 | erot = 0.462390968605323 | epot = -15.2391350767392 | etot = -14.6424332454781 +681000 ekin = 0.135007638923145 | erot = 0.441462941784857 | epot = -15.218903826109 | etot = -14.642433245401 +682000 ekin = 0.13645246152461 | erot = 0.419938865037855 | epot = -15.1988245718826 | etot = -14.6424332453201 +683000 ekin = 0.138609887397967 | erot = 0.399112293315506 | epot = -15.180155425954 | etot = -14.6424332452405 +684000 ekin = 0.141410065648281 | erot = 0.38028718176242 | epot = -15.164130492578 | etot = -14.6424332451673 +685000 ekin = 0.144758102722259 | erot = 0.364688846299456 | epot = -15.1518801941268 | etot = -14.6424332451051 +686000 ekin = 0.148540467119441 | erot = 0.353383275614529 | epot = -15.1443569877921 | etot = -14.6424332450581 +687000 ekin = 0.152627512098729 | erot = 0.347208212230897 | epot = -15.1422689693592 | etot = -14.6424332450296 +688000 ekin = 0.156872371008247 | erot = 0.346718408271177 | epot = -15.1460240243021 | etot = -14.6424332450226 +689000 ekin = 0.161107527974783 | erot = 0.35214694111545 | epot = -15.1556877141289 | etot = -14.6424332450387 +690000 ekin = 0.165141087380649 | erot = 0.36338430494212 | epot = -15.1709586374008 | etot = -14.6424332450781 +691000 ekin = 0.168755042649078 | erot = 0.379976931156632 | epot = -15.1911652189454 | etot = -14.6424332451396 +692000 ekin = 0.171707649703689 | erot = 0.401146558397852 | epot = -15.215287453322 | etot = -14.6424332452204 +693000 ekin = 0.173741393443089 | erot = 0.42583123278867 | epot = -15.2420058715475 | etot = -14.6424332453157 +694000 ekin = 0.174597110624771 | erot = 0.452747528140126 | epot = -15.2697778841841 | etot = -14.6424332454192 +695000 ekin = 0.174033757472238 | erot = 0.480471830922422 | epot = -15.2969388339178 | etot = -14.6424332455232 +696000 ekin = 0.171852263364757 | erot = 0.507536398158356 | epot = -15.3218219071425 | etot = -14.6424332456194 +697000 ekin = 0.167921065290933 | erot = 0.532533688693164 | epot = -15.3428879996837 | etot = -14.6424332456996 +698000 ekin = 0.162200409477029 | erot = 0.554220619925199 | epot = -15.3588542751586 | etot = -14.6424332457564 +699000 ekin = 0.154762415715643 | erot = 0.571613361028106 | epot = -15.3688090225278 | etot = -14.642433245784 +700000 ekin = 0.145804230008803 | erot = 0.584063387088072 | epot = -15.3723008628759 | etot = -14.6424332457791 +701000 ekin = 0.135652269558616 | erot = 0.591306922721422 | epot = -15.3693924380207 | etot = -14.6424332457407 +702000 ekin = 0.124756460207487 | erot = 0.593482464349051 | epot = -15.3606721702277 | etot = -14.6424332456711 +703000 ekin = 0.113674325951271 | erot = 0.591114401856995 | epot = -15.3472219733833 | etot = -14.642433245575 +704000 ekin = 0.1030456759456 | erot = 0.585064323196589 | epot = -15.3305432446015 | etot = -14.6424332454593 +705000 ekin = 0.0935593581963262 | erot = 0.576454826534689 | epot = -15.3124474300639 | etot = -14.6424332453329 +706000 ekin = 0.0859140824284925 | erot = 0.566573150256724 | epot = -15.2949204778902 | etot = -14.642433245205 +707000 ekin = 0.0807756759557919 | erot = 0.556763427609511 | epot = -15.279972348651 | etot = -14.6424332450857 +708000 ekin = 0.0787333622600079 | erot = 0.548316855291324 | epot = -15.2694834625352 | etot = -14.6424332449839 +709000 ekin = 0.0802577669151073 | erot = 0.542368667954005 | epot = -15.2650596797768 | etot = -14.6424332449077 +710000 ekin = 0.0856633545528672 | erot = 0.539809747049325 | epot = -15.2679063464655 | etot = -14.6424332448633 +711000 ekin = 0.095077851902745 | erot = 0.541219180891425 | epot = -15.278730277649 | etot = -14.6424332448548 +712000 ekin = 0.108420876622167 | erot = 0.546822307911541 | epot = -15.2976764294173 | etot = -14.6424332448836 +713000 ekin = 0.125393451694849 | erot = 0.556476834657793 | epot = -15.3243035313014 | etot = -14.6424332449487 +714000 ekin = 0.145479367621451 | erot = 0.56968760011942 | epot = -15.3576002127876 | etot = -14.6424332450467 +715000 ekin = 0.167958541116837 | erot = 0.585648522303156 | epot = -15.396040308592 | etot = -14.642433245172 +716000 ekin = 0.191931735851211 | erot = 0.603308292531433 | epot = -15.4376732736996 | etot = -14.6424332453169 +717000 ekin = 0.216355400176877 | erot = 0.621454592037058 | epot = -15.4802432376869 | etot = -14.6424332454729 +718000 ekin = 0.24008505651043 | erot = 0.638810139731555 | epot = -15.5213284418724 | etot = -14.6424332456304 +719000 ekin = 0.261925698575348 | erot = 0.654132895986132 | epot = -15.5584918403414 | etot = -14.6424332457799 +720000 ekin = 0.280687969311602 | erot = 0.6663123798671 | epot = -15.5894335950909 | etot = -14.6424332459122 +721000 ekin = 0.295249345589177 | erot = 0.674454385927726 | epot = -15.612136977536 | etot = -14.6424332460191 +722000 ekin = 0.304619886333769 | erot = 0.677947410255128 | epot = -15.6250005426823 | etot = -14.6424332460934 +723000 ekin = 0.308011983728025 | erot = 0.676505724570436 | epot = -15.6269509544278 | etot = -14.6424332461294 +724000 ekin = 0.304912667284422 | erot = 0.670186105899586 | epot = -15.617532019307 | etot = -14.642433246123 +725000 ekin = 0.295155116711621 | erot = 0.659377522489412 | epot = -15.596965885273 | etot = -14.642433246072 +726000 ekin = 0.278983134900163 | erot = 0.644765363158375 | epot = -15.5661817440352 | etot = -14.6424332459767 +727000 ekin = 0.257098790794435 | erot = 0.627273860362892 | epot = -15.5268058969976 | etot = -14.6424332458402 +728000 ekin = 0.230680158274999 | erot = 0.607992016180427 | epot = -15.4811054201245 | etot = -14.6424332456691 +729000 ekin = 0.201354496276734 | erot = 0.588089464034349 | epot = -15.4318772057847 | etot = -14.6424332454737 +730000 ekin = 0.171114103979347 | erot = 0.56872921471559 | epot = -15.3822765639634 | etot = -14.6424332452685 +731000 ekin = 0.142168923912302 | erot = 0.55098413507048 | epot = -15.335586304054 | etot = -14.6424332450712 +732000 ekin = 0.116742007100633 | erot = 0.535763349043665 | epot = -15.2949386010453 | etot = -14.642433244901 +733000 ekin = 0.09682930275761 | erot = 0.523753647321524 | epot = -15.2630161948552 | etot = -14.6424332447761 +734000 ekin = 0.0839596135620733 | erot = 0.515379592338451 | epot = -15.2417724506113 | etot = -14.6424332447107 +735000 ekin = 0.0789983701793142 | erot = 0.510784464195818 | epot = -15.2322160790872 | etot = -14.6424332447121 +736000 ekin = 0.0820355551944443 | erot = 0.509832642266179 | epot = -15.2343014422398 | etot = -14.6424332447791 +737000 ekin = 0.0923827123871823 | erot = 0.512132550855379 | epot = -15.2469485081446 | etot = -14.642433244902 +738000 ekin = 0.10868044851431 | erot = 0.517077971027559 | epot = -15.2681916646065 | etot = -14.6424332450646 +739000 ekin = 0.129093715683514 | erot = 0.523904364926965 | epot = -15.2954313258571 | etot = -14.6424332452466 +740000 ekin = 0.151555277793959 | erot = 0.531755895780137 | epot = -15.3257444190018 | etot = -14.6424332454277 +741000 ekin = 0.174012721806636 | erot = 0.539758083454087 | epot = -15.3562040508504 | etot = -14.6424332455896 +742000 ekin = 0.194640916831482 | erot = 0.54709054970013 | epot = -15.3841647122503 | etot = -14.6424332457187 +743000 ekin = 0.211995737398838 | erot = 0.553054125338314 | epot = -15.4074831085433 | etot = -14.6424332458062 +744000 ekin = 0.225100508723079 | erot = 0.557126762310524 | epot = -15.424660516882 | etot = -14.6424332458484 +745000 ekin = 0.233469424487108 | erot = 0.559003260239957 | epot = -15.4349059305735 | etot = -14.6424332458464 +746000 ekin = 0.237079913465558 | erot = 0.558614810500983 | epot = -15.4381279697713 | etot = -14.6424332458048 +747000 ekin = 0.236308652985589 | erot = 0.556125790084016 | epot = -15.4348676888005 | etot = -14.6424332457309 +748000 ekin = 0.231845097888752 | erot = 0.55190707933143 | epot = -15.4261854228542 | etot = -14.642433245634 +749000 ekin = 0.224593843485221 | erot = 0.546487360031015 | epot = -15.4135144490412 | etot = -14.6424332455249 +750000 ekin = 0.215574369393402 | erot = 0.540486233486425 | epot = -15.3984938482944 | etot = -14.6424332454146 +751000 ekin = 0.205824583428198 | erot = 0.534535356766148 | epot = -15.3827931855081 | etot = -14.6424332453138 +752000 ekin = 0.196313335743884 | erot = 0.52919581522017 | epot = -15.3679423961961 | etot = -14.642433245232 +753000 ekin = 0.187866475789629 | erot = 0.524881252733656 | epot = -15.3551809737001 | etot = -14.6424332451768 +754000 ekin = 0.181110613628486 | erot = 0.521796491099562 | epot = -15.3453403498807 | etot = -14.6424332451526 +755000 ekin = 0.176438042206913 | erot = 0.519900210808863 | epot = -15.3387714981765 | etot = -14.6424332451607 +756000 ekin = 0.173994962649932 | erot = 0.518897676286876 | epot = -15.3353258841353 | etot = -14.6424332451985 +757000 ekin = 0.173693190273803 | erot = 0.518265706184404 | epot = -15.3343921417187 | etot = -14.6424332452605 +758000 ekin = 0.175243155018275 | erot = 0.517307659823502 | epot = -15.3349840601801 | etot = -14.6424332453383 +759000 ekin = 0.178203703096672 | erot = 0.515231902166426 | epot = -15.3358688506853 | etot = -14.6424332454222 +760000 ekin = 0.182042463552542 | erot = 0.511243837950911 | epot = -15.3357195470056 | etot = -14.6424332455021 +761000 ekin = 0.186199747764937 | erot = 0.504639825549636 | epot = -15.3332728188833 | etot = -14.6424332455687 +762000 ekin = 0.190149235948647 | erot = 0.494891409035961 | epot = -15.3274738905993 | etot = -14.6424332456147 +763000 ekin = 0.193449921097656 | erot = 0.48171023828929 | epot = -15.3175934050219 | etot = -14.642433245635 +764000 ekin = 0.195785552428858 | erot = 0.465087294353624 | epot = -15.3033060924099 | etot = -14.6424332456274 +765000 ekin = 0.196989678186435 | erot = 0.445303873494018 | epot = -15.2847267972728 | etot = -14.6424332455924 +766000 ekin = 0.197055919183657 | erot = 0.422915440293833 | epot = -15.2624046050103 | etot = -14.6424332455328 +767000 ekin = 0.196134076493791 | erot = 0.398712320924463 | epot = -15.2372796428714 | etot = -14.6424332454532 +768000 ekin = 0.19451309665161 | erot = 0.373662938959324 | epot = -15.2106092809708 | etot = -14.6424332453598 +769000 ekin = 0.192592017625545 | erot = 0.348845887485747 | epot = -15.183871150371 | etot = -14.6424332452597 +770000 ekin = 0.190840163684042 | erot = 0.325376840212043 | epot = -15.1586502490567 | etot = -14.6424332451606 +771000 ekin = 0.189748397224706 | erot = 0.304335529899335 | epot = -15.1365171721945 | etot = -14.6424332450705 +772000 ekin = 0.189774341847512 | erot = 0.286697153920059 | epot = -15.1189047407643 | etot = -14.6424332449968 +773000 ekin = 0.191286034497103 | erot = 0.273271857835136 | epot = -15.1069911372781 | etot = -14.6424332449458 +774000 ekin = 0.194510000604928 | erot = 0.264655458968671 | epot = -15.1015987044965 | etot = -14.6424332449229 +775000 ekin = 0.1994906396753 | erot = 0.261194193154413 | epot = -15.1031180777602 | etot = -14.6424332449305 +776000 ekin = 0.20606747706162 | erot = 0.262965803934266 | epot = -15.1114665259645 | etot = -14.6424332449687 +777000 ekin = 0.213875019082075 | erot = 0.269778568411878 | epot = -15.1260868325288 | etot = -14.6424332450348 +778000 ekin = 0.222366868961501 | erot = 0.281188790675803 | epot = -15.1459889047609 | etot = -14.6424332451236 +779000 ekin = 0.23086210226578 | erot = 0.296535944176041 | epot = -15.1698312916694 | etot = -14.6424332452276 +780000 ekin = 0.238608567016832 | erot = 0.314993169091967 | epot = -15.1960349814467 | etot = -14.6424332453379 +781000 ekin = 0.244855557739749 | erot = 0.335629445236581 | epot = -15.2229182484218 | etot = -14.6424332454454 +782000 ekin = 0.24892761247725 | erot = 0.357478674286814 | epot = -15.2488395323052 | etot = -14.6424332455412 +783000 ekin = 0.250291897528933 | erot = 0.379610269028307 | epot = -15.2723354121746 | etot = -14.6424332456174 +784000 ekin = 0.248613283253142 | erot = 0.401195731122951 | epot = -15.2922422600441 | etot = -14.642433245668 +785000 ekin = 0.243793133451306 | erot = 0.421566090466591 | epot = -15.307792469607 | etot = -14.6424332456891 +786000 ekin = 0.235989501853544 | erot = 0.440255905206922 | epot = -15.3186786527391 | etot = -14.6424332456787 +787000 ekin = 0.225617610785755 | erot = 0.457030673432498 | epot = -15.3250815298558 | etot = -14.6424332456375 +788000 ekin = 0.213330260903068 | erot = 0.471895861696116 | epot = -15.3276593681681 | etot = -14.6424332455689 +789000 ekin = 0.199978499678474 | erot = 0.485087183883212 | epot = -15.3274989290401 | etot = -14.6424332454784 +790000 ekin = 0.186553834704413 | erot = 0.497043141243068 | epot = -15.3260302213206 | etot = -14.6424332453731 +791000 ekin = 0.174114766793401 | erot = 0.508362048570016 | epot = -15.3249100606255 | etot = -14.6424332452621 +792000 ekin = 0.163702420432354 | erot = 0.519746739181041 | epot = -15.3258824047684 | etot = -14.642433245155 +793000 ekin = 0.156252224966272 | erot = 0.531940822989567 | epot = -15.3306262930174 | etot = -14.6424332450615 +794000 ekin = 0.152510350034305 | erot = 0.545660777315136 | epot = -15.3406043723396 | etot = -14.6424332449902 +795000 ekin = 0.15296425115691 | erot = 0.561528326981077 | epot = -15.3569258230862 | etot = -14.6424332449482 +796000 ekin = 0.157795747355293 | erot = 0.58000757877803 | epot = -15.3802365710733 | etot = -14.64243324494 +797000 ekin = 0.166862457855209 | erot = 0.601351255569628 | epot = -15.4106469583921 | etot = -14.6424332449673 +798000 ekin = 0.179709603428639 | erot = 0.625560121845548 | epot = -15.4477029703033 | etot = -14.6424332450291 +799000 ekin = 0.195609966057174 | erot = 0.652359247176621 | epot = -15.4904024583554 | etot = -14.6424332451216 +800000 ekin = 0.213626158786275 | erot = 0.681194021873727 | epot = -15.5372534258987 | etot = -14.6424332452387 +801000 ekin = 0.23268704018842 | erot = 0.711247726386662 | epot = -15.5863680119477 | etot = -14.6424332453727 +802000 ekin = 0.251669429101161 | erot = 0.74148091983623 | epot = -15.6355835944521 | etot = -14.6424332455147 +803000 ekin = 0.269477067853805 | erot = 0.77069100842129 | epot = -15.6826013219308 | etot = -14.6424332456557 +804000 ekin = 0.285110541453744 | erot = 0.797588259158567 | epot = -15.7251320463987 | etot = -14.6424332457864 +805000 ekin = 0.297723982502972 | erot = 0.820882528799733 | epot = -15.7610397572013 | etot = -14.6424332458986 +806000 ekin = 0.306666387684833 | erot = 0.839373432913609 | epot = -15.7884730665839 | etot = -14.6424332459854 +807000 ekin = 0.31150697555439 | erot = 0.852035914445983 | epot = -15.805976136042 | etot = -14.6424332460416 +808000 ekin = 0.312045176252642 | erot = 0.858093398528306 | epot = -15.8125718208452 | etot = -14.6424332460642 +809000 ekin = 0.308306642387692 | erot = 0.857071970758726 | epot = -15.8078118591988 | etot = -14.6424332460524 +810000 ekin = 0.300527220561155 | erot = 0.848831113928873 | epot = -15.7917915804976 | etot = -14.6424332460076 +811000 ekin = 0.289127204421254 | erot = 0.833569138622274 | epot = -15.7651295889768 | etot = -14.6424332459333 +812000 ekin = 0.274678427602453 | erot = 0.81180411649313 | epot = -15.7289157899302 | etot = -14.6424332458346 +813000 ekin = 0.25786683558395 | erot = 0.784333459542784 | epot = -15.6846335408444 | etot = -14.6424332457177 +814000 ekin = 0.239453080594243 | erot = 0.752176980196514 | epot = -15.6340633063802 | etot = -14.6424332455895 +815000 ekin = 0.220233415151703 | erot = 0.716509170266734 | epot = -15.5791758308754 | etot = -14.642433245457 +816000 ekin = 0.201002751046678 | erot = 0.678586569748113 | epot = -15.5220225661216 | etot = -14.6424332453268 +817000 ekin = 0.182521261080269 | erot = 0.639675603864976 | epot = -15.4646301101501 | etot = -14.6424332452049 +818000 ekin = 0.16548540152786 | erot = 0.600985363831456 | epot = -15.4089040104558 | etot = -14.6424332450964 +819000 ekin = 0.15050378978042 | erot = 0.563608719249299 | epot = -15.3565457540354 | etot = -14.6424332450057 +820000 ekin = 0.138078032178478 | erot = 0.528474068972393 | epot = -15.3089853460865 | etot = -14.6424332449356 +821000 ekin = 0.128588386730135 | erot = 0.496309093117806 | epot = -15.2673307247362 | etot = -14.6424332448883 +822000 ekin = 0.122284066136812 | erot = 0.467617125515789 | epot = -15.2323344365172 | etot = -14.6424332448646 +823000 ekin = 0.119278020924339 | erot = 0.44266622847877 | epot = -15.2043774942677 | etot = -14.6424332448646 +824000 ekin = 0.119546158603677 | erot = 0.421490682738665 | epot = -15.1834700862295 | etot = -14.6424332448872 +825000 ekin = 0.122931110514549 | erot = 0.403904342223771 | epot = -15.1692686976685 | etot = -14.6424332449302 +826000 ekin = 0.129150803764327 | erot = 0.389525075000029 | epot = -15.161109123755 | etot = -14.6424332449907 +827000 ekin = 0.137812176399179 | erot = 0.377809252270532 | epot = -15.1580546737345 | etot = -14.6424332450648 +828000 ekin = 0.148430331608382 | erot = 0.368094906962796 | epot = -15.1589584837191 | etot = -14.6424332451479 +829000 ekin = 0.160453205761696 | erot = 0.359651737511967 | epot = -15.1625381885082 | etot = -14.6424332452346 +830000 ekin = 0.17329138289678 | erot = 0.351735589545236 | epot = -15.1674602177611 | etot = -14.6424332453191 +831000 ekin = 0.186352012962992 | erot = 0.343644456329796 | epot = -15.1724297146884 | etot = -14.6424332453957 +832000 ekin = 0.19907492460549 | erot = 0.334772487920949 | epot = -15.1762806579855 | etot = -14.642433245459 +833000 ekin = 0.21096808488054 | erot = 0.324658115188717 | epot = -15.1780594455737 | etot = -14.6424332455044 +834000 ekin = 0.22163875725698 | erot = 0.313022323442326 | epot = -15.1770943262282 | etot = -14.6424332455289 +835000 ekin = 0.230816330001966 | erot = 0.299793483326653 | epot = -15.1730430588596 | etot = -14.642433245531 +836000 ekin = 0.238363132174234 | erot = 0.28511603996084 | epot = -15.1659124176466 | etot = -14.6424332455115 +837000 ekin = 0.244270841530998 | erot = 0.269341751259632 | epot = -15.1560458382641 | etot = -14.6424332454734 +838000 ekin = 0.248642320235733 | erot = 0.25300390410384 | epot = -15.1440794697607 | etot = -14.6424332454212 +839000 ekin = 0.251661569327697 | erot = 0.23677675898714 | epot = -15.1308715736755 | etot = -14.6424332453607 +840000 ekin = 0.253557306828274 | erot = 0.221424057161473 | epot = -15.1174146092878 | etot = -14.642433245298 +841000 ekin = 0.254567562696821 | erot = 0.207741475743574 | epot = -15.104742283679 | etot = -14.6424332452386 +842000 ekin = 0.254912814683751 | erot = 0.196498262354278 | epot = -15.0938443222248 | etot = -14.6424332451868 +843000 ekin = 0.254783130765828 | erot = 0.188382921787058 | epot = -15.085599297698 | etot = -14.6424332451451 +844000 ekin = 0.254340789697888 | erot = 0.183956927272106 | epot = -15.0807309620847 | etot = -14.6424332451147 +845000 ekin = 0.253734932891713 | erot = 0.183619247980611 | epot = -15.0797874259676 | etot = -14.6424332450953 +846000 ekin = 0.253120504196155 | erot = 0.187583282239862 | epot = -15.0831370315226 | etot = -14.6424332450866 +847000 ekin = 0.252671650088266 | erot = 0.195866742639111 | epot = -15.0909716378154 | etot = -14.642433245088 +848000 ekin = 0.25258091531028 | erot = 0.20829422246314 | epot = -15.1033083828732 | etot = -14.6424332450998 +849000 ekin = 0.253039966848252 | erot = 0.224511555531826 | epot = -15.1199847675027 | etot = -14.6424332451227 +850000 ekin = 0.254204001798515 | erot = 0.244010590097797 | epot = -15.1406478370536 | etot = -14.6424332451573 +851000 ekin = 0.256148339026787 | erot = 0.26616256360263 | epot = -15.1647441478333 | etot = -14.6424332452039 +852000 ekin = 0.258829686440588 | erot = 0.290257858698213 | epot = -15.1915207904 | etot = -14.6424332452612 +853000 ekin = 0.262064657828587 | erot = 0.315549558167727 | epot = -15.2200474613225 | etot = -14.6424332453262 +854000 ekin = 0.265534116122648 | erot = 0.341297947736379 | epot = -15.2492653092531 | etot = -14.6424332453941 +855000 ekin = 0.26881517465358 | erot = 0.366813004430893 | epot = -15.2780614245436 | etot = -14.6424332454591 +856000 ekin = 0.271435486954603 | erot = 0.391492007901445 | epot = -15.305360740371 | etot = -14.642433245515 +857000 ekin = 0.272939108063008 | erot = 0.414849750473414 | epot = -15.3302221040928 | etot = -14.6424332455564 +858000 ekin = 0.272951155039785 | erot = 0.436539390688027 | epot = -15.3519237913071 | etot = -14.6424332455793 +859000 ekin = 0.271229880676472 | erot = 0.456362750059341 | epot = -15.3700258763176 | etot = -14.6424332455817 +860000 ekin = 0.267698633833911 | erot = 0.474269718460682 | epot = -15.3844015978589 | etot = -14.6424332455643 +861000 ekin = 0.262455001752904 | erot = 0.490347316007815 | epot = -15.3952355632896 | etot = -14.6424332455289 +862000 ekin = 0.255758797176706 | erot = 0.504799761298941 | epot = -15.402991803955 | etot = -14.6424332454794 +863000 ekin = 0.248003564341433 | erot = 0.517921532812514 | epot = -15.4083583425743 | etot = -14.6424332454204 +864000 ekin = 0.23967765558487 | erot = 0.5300658235034 | epot = -15.4121767244453 | etot = -14.642433245357 +865000 ekin = 0.23132088944539 | erot = 0.541610953534341 | epot = -15.4153650882739 | etot = -14.6424332452941 +866000 ekin = 0.223481813676297 | erot = 0.552927233331988 | epot = -15.4188422922445 | etot = -14.6424332452362 +867000 ekin = 0.216679174491969 | erot = 0.564346499432351 | epot = -15.4234589191111 | etot = -14.6424332451867 +868000 ekin = 0.211369750018244 | erot = 0.57613613893885 | epot = -15.4299391341058 | etot = -14.6424332451487 +869000 ekin = 0.207923502308331 | erot = 0.588478941151472 | epot = -15.4388356885839 | etot = -14.6424332451241 +870000 ekin = 0.206606153000455 | erot = 0.601459626890416 | epot = -15.4504990250046 | etot = -14.6424332451137 +871000 ekin = 0.207568796758621 | erot = 0.615058451105655 | epot = -15.4650604929822 | etot = -14.6424332451179 +872000 ekin = 0.210843969902065 | erot = 0.62915187575959 | epot = -15.4824290907976 | etot = -14.642433245136 +873000 ekin = 0.216347593119461 | erot = 0.643519970833663 | epot = -15.5023008091198 | etot = -14.6424332451666 +874000 ekin = 0.223886305143511 | erot = 0.65785990973072 | epot = -15.5241794600822 | etot = -14.6424332452079 +875000 ekin = 0.233169807553207 | erot = 0.67180466221101 | epot = -15.5474077150216 | etot = -14.6424332452574 +876000 ekin = 0.243827877963662 | erot = 0.684945735800061 | epot = -15.5712068590757 | etot = -14.642433245312 +877000 ekin = 0.255431632545988 | erot = 0.696858567354671 | epot = -15.5947234452691 | etot = -14.6424332453684 +878000 ekin = 0.267518408513276 | erot = 0.707128927388885 | epot = -15.6170805813255 | etot = -14.6424332454234 +879000 ekin = 0.279619300259048 | erot = 0.71537849572129 | epot = -15.6374310414537 | etot = -14.6424332454734 +880000 ekin = 0.291287955020511 | erot = 0.721287639199272 | epot = -15.6550088397353 | etot = -14.6424332455155 +881000 ekin = 0.30212877846463 | erot = 0.724613422810775 | epot = -15.6691754468226 | etot = -14.6424332455472 +882000 ekin = 0.311822304068824 | erot = 0.725201068176889 | epot = -15.6794566178125 | etot = -14.6424332455668 +883000 ekin = 0.320145243787706 | erot = 0.722987481104172 | epot = -15.6855659704655 | etot = -14.6424332455736 +884000 ekin = 0.326982762198909 | erot = 0.717996120159159 | epot = -15.6874121279265 | etot = -14.6424332455684 +885000 ekin = 0.332330882212481 | erot = 0.710323349672059 | epot = -15.6850874774374 | etot = -14.6424332455528 +886000 ekin = 0.33628767333099 | erot = 0.700117442976239 | epot = -15.678838361837 | etot = -14.6424332455298 +887000 ekin = 0.339032964151614 | erot = 0.687552454437006 | epot = -15.6690186640916 | etot = -14.642433245503 +888000 ekin = 0.340797654544347 | erot = 0.67280010094551 | epot = -15.6560310009666 | etot = -14.6424332454768 +889000 ekin = 0.341825106158976 | erot = 0.656003407102339 | epot = -15.6402617587166 | etot = -14.6424332454552 +890000 ekin = 0.342328347575176 | erot = 0.63725601316603 | epot = -15.6220176061831 | etot = -14.6424332454419 +891000 ekin = 0.342447730492056 | erot = 0.616590618570594 | epot = -15.601471594502 | etot = -14.6424332454393 +892000 ekin = 0.342214057411724 | erot = 0.593979026506924 | epot = -15.5786263293674 | etot = -14.6424332454488 +893000 ekin = 0.341522004910123 | erot = 0.569344767734232 | epot = -15.5533000181139 | etot = -14.6424332454695 +894000 ekin = 0.340117934117577 | erot = 0.542587519917294 | epot = -15.5251386995343 | etot = -14.6424332454994 +895000 ekin = 0.337605044782497 | erot = 0.51361677898196 | epot = -15.4936550692992 | etot = -14.6424332455348 +896000 ekin = 0.333467462872322 | erot = 0.482390775175684 | epot = -15.4582914836184 | etot = -14.6424332455704 +897000 ekin = 0.327113397522066 | erot = 0.448955709004578 | epot = -15.418502352127 | etot = -14.6424332456003 +898000 ekin = 0.317936017621476 | erot = 0.413480165460528 | epot = -15.3738494287003 | etot = -14.6424332456182 +899000 ekin = 0.305389123797598 | erot = 0.376280077470489 | epot = -15.3241024468861 | etot = -14.642433245618 +900000 ekin = 0.289072881398049 | erot = 0.337830752319602 | epot = -15.2693368793114 | etot = -14.6424332455938 +901000 ekin = 0.268822686263612 | erot = 0.298764046956934 | epot = -15.2100199787618 | etot = -14.6424332455413 +902000 ekin = 0.244791653973738 | erot = 0.259850521116738 | epot = -15.1470754205486 | etot = -14.6424332454581 +903000 ekin = 0.217514571467803 | erot = 0.221968047208507 | epot = -15.0819158640206 | etot = -14.6424332453443 +904000 ekin = 0.187939204416829 | erot = 0.186059692010109 | epot = -15.0164321416307 | etot = -14.6424332452037 +905000 ekin = 0.157410847736455 | erot = 0.153084564881008 | epot = -14.9529286576612 | etot = -14.6424332450437 +906000 ekin = 0.127599356275899 | erot = 0.123965703542346 | epot = -14.8939983046941 | etot = -14.6424332448759 +907000 ekin = 0.100365589134322 | erot = 0.0995389863868474 | epot = -14.8423378202363 | etot = -14.6424332447151 +908000 ekin = 0.077575985596966 | erot = 0.0805066337376087 | epot = -14.800515863912 | etot = -14.6424332445775 +909000 ekin = 0.0608876950043041 | erot = 0.0673982354547353 | epot = -14.7707191749375 | etot = -14.6424332444784 +910000 ekin = 0.0515382922982525 | erot = 0.0605415547693243 | epot = -14.7545130914978 | etot = -14.6424332444302 +911000 ekin = 0.0501789452889699 | erot = 0.0600446989615507 | epot = -14.7526568886895 | etot = -14.642433244439 +912000 ekin = 0.0567846925720978 | erot = 0.065790645022677 | epot = -14.7650085820984 | etot = -14.6424332445036 +913000 ekin = 0.0706603747930292 | erot = 0.0774445361871137 | epot = -14.7905381555968 | etot = -14.6424332446166 +914000 ekin = 0.0905398584091615 | erot = 0.0944735694308371 | epot = -14.8274466726047 | etot = -14.6424332447647 +915000 ekin = 0.114756144628398 | erot = 0.116178630208142 | epot = -14.8733680197681 | etot = -14.6424332449316 +916000 ekin = 0.141447043402251 | erot = 0.141736093139704 | epot = -14.9256163816432 | etot = -14.6424332451012 +917000 ekin = 0.168758535419812 | erot = 0.170247440489189 | epot = -14.9814392211683 | etot = -14.6424332452593 +918000 ekin = 0.195014913439607 | erot = 0.200793639368855 | epot = -15.0382417982036 | etot = -14.6424332453951 +919000 ekin = 0.218837422083647 | erot = 0.232490666336242 | epot = -15.0937613339215 | etot = -14.6424332455016 +920000 ekin = 0.239206641023718 | erot = 0.264542267092076 | epot = -15.1461821536915 | etot = -14.6424332455757 +921000 ekin = 0.255474577148654 | erot = 0.296286050802385 | epot = -15.1941938735684 | etot = -14.6424332456174 +922000 ekin = 0.267338631215765 | erot = 0.327229363205489 | epot = -15.2370012400499 | etot = -14.6424332456286 +923000 ekin = 0.274791412214202 | erot = 0.357072039937939 | epot = -15.2742966977655 | etot = -14.6424332456134 +924000 ekin = 0.278059017516371 | erot = 0.385714059433155 | epot = -15.3062063225259 | etot = -14.6424332455763 +925000 ekin = 0.277537405168372 | erot = 0.41324722009601 | epot = -15.3332178707874 | etot = -14.642433245523 +926000 ekin = 0.273733135238329 | erot = 0.439931173662005 | epot = -15.3560975543592 | etot = -14.6424332454589 +927000 ekin = 0.267211859641524 | erot = 0.466155363882809 | epot = -15.3758004689143 | etot = -14.6424332453899 +928000 ekin = 0.258555847536078 | erot = 0.492389553503158 | epot = -15.3933786463609 | etot = -14.6424332453217 +929000 ekin = 0.248330567891891 | erot = 0.519126582982283 | epot = -15.4098903961336 | etot = -14.6424332452594 +930000 ekin = 0.237059747166165 | erot = 0.546821711632301 | epot = -15.4263147040064 | etot = -14.6424332452079 +931000 ekin = 0.22520814480582 | erot = 0.575833282923993 | epot = -15.4434746729008 | etot = -14.6424332451709 +932000 ekin = 0.213171319365827 | erot = 0.606369490852174 | epot = -15.4619740553694 | etot = -14.6424332451514 +933000 ekin = 0.201271722995889 | erot = 0.63844569037927 | epot = -15.482150658526 | etot = -14.6424332451508 +934000 ekin = 0.189760460110152 | erot = 0.671856006699522 | epot = -15.5040497119791 | etot = -14.6424332451694 +935000 ekin = 0.178823941838377 | erot = 0.706161996587761 | epot = -15.527419183632 | etot = -14.6424332452058 +936000 ekin = 0.168594479114955 | erot = 0.740699865837585 | epot = -15.55172759021 | etot = -14.6424332452575 +937000 ekin = 0.159163635634861 | erot = 0.774606336206385 | epot = -15.5762032171619 | etot = -14.6424332453207 +938000 ekin = 0.150596971914849 | erot = 0.806861786796458 | epot = -15.5998920041019 | etot = -14.6424332453906 +939000 ekin = 0.142948711632359 | erot = 0.836347883526831 | epot = -15.6217298406214 | etot = -14.6424332454622 +940000 ekin = 0.136274889171099 | erot = 0.861915676028948 | epot = -15.64062381073 | etot = -14.6424332455299 +941000 ekin = 0.130643703198872 | erot = 0.882459199120565 | epot = -15.6555361479082 | etot = -14.6424332455888 +942000 ekin = 0.126142088160694 | erot = 0.896989065172162 | epot = -15.6655643989671 | etot = -14.6424332456342 +943000 ekin = 0.122877886110172 | erot = 0.904700444358873 | epot = -15.6700115761318 | etot = -14.6424332456628 +944000 ekin = 0.120977407412063 | erot = 0.905030230236876 | epot = -15.6684408833212 | etot = -14.6424332456723 +945000 ekin = 0.120578563690669 | erot = 0.897699054745604 | epot = -15.6607108640983 | etot = -14.642433245662 +946000 ekin = 0.12182010359348 | erot = 0.882735070928404 | epot = -15.6469884201544 | etot = -14.6424332456325 +947000 ekin = 0.124827761129084 | erot = 0.86047793559626 | epot = -15.6277389423113 | etot = -14.642433245586 +948000 ekin = 0.129698334168674 | erot = 0.831563037037796 | epot = -15.6036946167321 | etot = -14.6424332455257 +949000 ekin = 0.13648285755817 | erot = 0.796887554722047 | epot = -15.5758036577362 | etot = -14.6424332454559 +950000 ekin = 0.14517013893121 | erot = 0.757561255988166 | epot = -15.545164640301 | etot = -14.6424332453816 +951000 ekin = 0.155672002995183 | erot = 0.71484591609363 | epot = -15.5129511643966 | etot = -14.6424332453078 +952000 ekin = 0.167811650836291 | erot = 0.670087833250127 | epot = -15.480332729326 | etot = -14.6424332452396 +953000 ekin = 0.181316579471303 | erot = 0.624648095211848 | epot = -15.4483979198644 | etot = -14.6424332451812 +954000 ekin = 0.195817500701208 | erot = 0.579835080695611 | epot = -15.4180858265331 | etot = -14.6424332451363 +955000 ekin = 0.21085460687672 | erot = 0.536843219768569 | epot = -15.3901310717525 | etot = -14.6424332451072 +956000 ekin = 0.225892299837344 | erot = 0.496701376791255 | epot = -15.3650269217236 | etot = -14.642433245095 +957000 ekin = 0.240343066498587 | erot = 0.460233438093626 | epot = -15.3430097496914 | etot = -14.6424332450992 +958000 ekin = 0.253600493839353 | erot = 0.428032849893872 | epot = -15.324066588851 | etot = -14.6424332451178 +959000 ekin = 0.265080433748287 | erot = 0.400452005458765 | epot = -15.3079656843544 | etot = -14.6424332451473 +960000 ekin = 0.274268068130606 | erot = 0.377606549449485 | epot = -15.2943078627635 | etot = -14.6424332451834 +961000 ekin = 0.280767178003658 | erot = 0.359393861249483 | epot = -15.2825942844742 | etot = -14.642433245221 +962000 ekin = 0.284346484063545 | erot = 0.345524198816493 | epot = -15.2723039281349 | etot = -14.6424332452549 +963000 ekin = 0.28497681608998 | erot = 0.33556223232907 | epot = -15.2629722936994 | etot = -14.6424332452804 +964000 ekin = 0.282852494248157 | erot = 0.328975986496775 | epot = -15.2542617260389 | etot = -14.642433245294 +965000 ekin = 0.278391086615737 | erot = 0.325189577598745 | epot = -15.2460139095084 | etot = -14.6424332452939 +966000 ekin = 0.272207924679743 | erot = 0.323635640150781 | epot = -15.2382768101107 | etot = -14.6424332452802 +967000 ekin = 0.265065367870864 | erot = 0.323803079987444 | epot = -15.2313016931133 | etot = -14.642433245255 +968000 ekin = 0.25780129371415 | erot = 0.325275872290811 | epot = -15.2255104112269 | etot = -14.6424332452219 +969000 ekin = 0.251245661474385 | erot = 0.327759142576306 | epot = -15.2214380492365 | etot = -14.6424332451859 +970000 ekin = 0.246137008993216 | erot = 0.331089781181249 | epot = -15.2196600353262 | etot = -14.6424332451517 +971000 ekin = 0.243051319616145 | erot = 0.33523032566537 | epot = -15.2207148904055 | etot = -14.642433245124 +972000 ekin = 0.242353409638764 | erot = 0.340246678804933 | epot = -15.2250333335501 | etot = -14.6424332451064 +973000 ekin = 0.244176338162503 | erot = 0.346272190710957 | epot = -15.2328817739746 | etot = -14.6424332451011 +974000 ekin = 0.248428661658007 | erot = 0.353462430362089 | epot = -15.2443243371296 | etot = -14.6424332451095 +975000 ekin = 0.254824314802991 | erot = 0.361946299430811 | epot = -15.2592038593653 | etot = -14.6424332451315 +976000 ekin = 0.262926848820441 | erot = 0.371779749930123 | epot = -15.277139843917 | etot = -14.6424332451665 +977000 ekin = 0.272199235330791 | erot = 0.382908123264411 | epot = -15.2975406038079 | etot = -14.6424332452127 +978000 ekin = 0.282052066851645 | erot = 0.395142048097818 | epot = -15.3196273602177 | etot = -14.6424332452682 +979000 ekin = 0.291885751913936 | erot = 0.408150081471835 | epot = -15.3424690787158 | etot = -14.6424332453301 +980000 ekin = 0.301125083789936 | erot = 0.421469125223117 | epot = -15.365027454408 | etot = -14.642433245395 +981000 ekin = 0.309246535917406 | erot = 0.434531423656849 | epot = -15.3862112050333 | etot = -14.642433245459 +982000 ekin = 0.315799497490907 | erot = 0.446704965617073 | epot = -15.4049377086261 | etot = -14.6424332455181 +983000 ekin = 0.320422573221183 | erot = 0.457342632744156 | epot = -15.4201984515336 | etot = -14.6424332455683 +984000 ekin = 0.322855465258642 | erot = 0.465834622599602 | epot = -15.431123333464 | etot = -14.6424332456058 +985000 ekin = 0.322946302475343 | erot = 0.471658590974231 | epot = -15.4370381390774 | etot = -14.6424332456279 +986000 ekin = 0.320653917805922 | erot = 0.474422556590712 | epot = -15.4375097200295 | etot = -14.6424332456328 +987000 ekin = 0.316044627362369 | erot = 0.473896755515841 | epot = -15.4323746284984 | etot = -14.6424332456202 +988000 ekin = 0.309283477268975 | erot = 0.470032116945433 | epot = -15.421748839805 | etot = -14.6424332455906 +989000 ekin = 0.300620522169441 | erot = 0.462964620622199 | epot = -15.4060183883375 | etot = -14.6424332455459 +990000 ekin = 0.290373280691476 | erot = 0.45300626299518 | epot = -15.3858127891754 | etot = -14.6424332454887 +991000 ekin = 0.278906915705959 | erot = 0.440624526219509 | epot = -15.3619646873478 | etot = -14.6424332454224 +992000 ekin = 0.266613826415441 | erot = 0.426413006891514 | epot = -15.3354600786573 | etot = -14.6424332453503 +993000 ekin = 0.253894212446822 | erot = 0.411056197524864 | epot = -15.3073836552479 | etot = -14.6424332452762 +994000 ekin = 0.241138837000364 | erot = 0.395291372388786 | epot = -15.2788634545923 | etot = -14.6424332452032 +995000 ekin = 0.228714768907212 | erot = 0.379870207855612 | epot = -15.2510182218971 | etot = -14.6424332451343 +996000 ekin = 0.2169544174706 | erot = 0.365522282707863 | epot = -15.2249099452504 | etot = -14.642433245072 +997000 ekin = 0.206147766456188 | erot = 0.352922066139109 | epot = -15.2015030776136 | etot = -14.6424332450183 +998000 ekin = 0.196537413157987 | erot = 0.342660495991805 | epot = -15.1816311541246 | etot = -14.6424332449748 +999000 ekin = 0.188315843913178 | erot = 0.335221830006205 | epot = -15.1659709188618 | etot = -14.6424332449424 +1000000 ekin = 0.181624323067817 | erot = 0.330966139649826 | epot = -15.1550237076397 | etot = -14.642433244922 + 1000000 0.013453654 -1.5270261 0.011523695 -1.4973399 -8.4815516e-05 +Loop time of 29.1595 on 4 procs for 1000000 steps with 10 atoms + +Performance: 29630.171 tau/day, 34294.179 timesteps/s +96.5% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.8549 | 9.7585 | 17.369 | 226.0 | 33.47 +Bond | 0.12382 | 0.38401 | 0.60938 | 32.9 | 1.32 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 2.9104 | 3.7862 | 4.6404 | 31.7 | 12.98 +Output | 2e-05 | 2.775e-05 | 3.1e-05 | 0.0 | 0.00 +Modify | 0.27411 | 1.1629 | 1.994 | 64.7 | 3.99 +Other | | 14.07 | | | 48.24 + +Nlocal: 2.5 ave 5 max 0 min +Histogram: 1 0 1 0 0 0 0 0 1 1 +Nghost: 7.5 ave 10 max 5 min +Histogram: 1 0 1 0 0 0 0 0 1 1 +Neighs: 17.5 ave 33 max 0 min +Histogram: 1 0 1 0 0 0 0 0 1 1 + +Total # of neighbors = 70 +Ave neighs/atom = 7 +Ave special neighs/atom = 3.6 +Neighbor list builds = 0 +Dangerous builds = 0 + +#write_restart config.${number}.* +Total wall time: 0:00:29 diff --git a/examples/USER/cgdna/examples/oxDNA/duplex1/log.27Nov18.duplex1.g++.1 b/examples/USER/cgdna/examples/oxDNA/duplex1/log.27Nov18.duplex1.g++.1 deleted file mode 100644 index abbd917f05496ebb3a0f899ec0a608ffbb4f6f74..0000000000000000000000000000000000000000 --- a/examples/USER/cgdna/examples/oxDNA/duplex1/log.27Nov18.duplex1.g++.1 +++ /dev/null @@ -1,172 +0,0 @@ -LAMMPS (27 Nov 2018) - using 1 OpenMP thread(s) per MPI task -variable number equal 1 -variable ofreq equal 1000 -variable efreq equal 1000 - -units lj - -dimension 3 - -newton off - -boundary p p p - -atom_style hybrid bond ellipsoid -atom_modify sort 0 1.0 - -# Pair interactions require lists of neighbours to be calculated -neighbor 1.0 bin -neigh_modify every 1 delay 0 check yes - -read_data data.duplex1 - orthogonal box = (-20 -20 -20) to (20 20 20) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 10 atoms - reading velocities ... - 10 velocities - 10 ellipsoids - scanning bonds ... - 2 = max bonds/atom - reading bonds ... - 8 bonds - 2 = max # of 1-2 neighbors - 2 = max # of 1-3 neighbors - 2 = max # of 1-4 neighbors - 4 = max # of special neighbors - -set atom * mass 3.1575 - 10 settings made for mass - -group all type 1 4 -10 atoms in group all - -# oxDNA bond interactions - FENE backbone -bond_style oxdna/fene -bond_coeff * 2.0 0.25 0.7525 - -# oxDNA pair interactions -pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk -pair_coeff * * oxdna/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 -pair_coeff * * oxdna/stk seqav 0.1 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 -pair_coeff * * oxdna/hbond seqav 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 1 4 oxdna/hbond seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 2 3 oxdna/hbond seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff * * oxdna/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 -pair_coeff * * oxdna/coaxstk 46.0 0.4 0.6 0.22 0.58 2.0 2.541592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 -0.65 2.0 -0.65 - -# NVE ensemble -fix 1 all nve/dot -#fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10 -#fix 1 all nve/asphere -#fix 2 all langevin 0.1 0.1 0.03 457145 angmom 10 - -timestep 1e-5 - -#comm_style tiled -#fix 3 all balance 10000 1.1 rcb - -#compute mol all chunk/atom molecule -#compute mychunk all vcm/chunk mol -#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector - -#dump pos all xyz ${ofreq} traj.${number}.xyz - -#compute quat all property/atom quatw quati quatj quatk -#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4] -#dump_modify quat sort id -#dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le" - -compute erot all erotate/asphere -compute ekin all ke -compute epot all pe -variable erot equal c_erot -variable ekin equal c_ekin -variable epot equal c_epot -variable etot equal c_erot+c_ekin+c_epot -fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes -fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes - -#dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz -#dump_modify out sort id -#dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le" - -run 10000 -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 1.92828 - ghost atom cutoff = 1.92828 - binsize = 0.964142, bins = 42 42 42 - 5 neighbor lists, perpetual/occasional/extra = 5 0 0 - (1) pair oxdna/excv, perpetual - attributes: half, newton off - pair build: half/bin/newtoff - stencil: half/bin/3d/newtoff - bin: standard - (2) pair oxdna/stk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (3) pair oxdna/hbond, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (4) pair oxdna/xstk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (5) pair oxdna/coaxstk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 2.859 | 2.859 | 2.859 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0 -1.4711818 0.0069384985 -1.4642433 -6.2745089e-05 -1000 ekin = 0.00113448721737003 | erot = 0.00413455947734281 | epot = -14.6477022915193 | etot = -14.6424332448246 -2000 ekin = 0.00449927223902336 | erot = 0.0164446434455805 | epot = -14.6633771605337 | etot = -14.6424332448491 -3000 ekin = 0.00997964450841065 | erot = 0.0366523356056461 | epot = -14.6890652250033 | etot = -14.6424332448892 -4000 ekin = 0.0173888111295073 | erot = 0.0643039804300221 | epot = -14.7241260365031 | etot = -14.6424332449436 -5000 ekin = 0.0264744514136619 | erot = 0.0987844033142066 | epot = -14.7676920997383 | etot = -14.6424332450104 -6000 ekin = 0.0369277948556079 | erot = 0.139336571052565 | epot = -14.8186976109956 | etot = -14.6424332450875 -7000 ekin = 0.04839505571915 | erot = 0.18508629569208 | epot = -14.8759145965832 | etot = -14.642433245172 -8000 ekin = 0.0604909336920643 | erot = 0.23507130752353 | epot = -14.9379954864767 | etot = -14.6424332452611 -9000 ekin = 0.0728137406440561 | erot = 0.288273694501537 | epot = -15.003520680497 | etot = -14.6424332453514 -10000 ekin = 0.0849615563085879 | erot = 0.343654369293472 | epot = -15.0710491710418 | etot = -14.6424332454398 - 10000 0.0062934486 -1.5138305 0.0067255788 -1.4986088 -9.9021593e-05 -Loop time of 0.141929 on 1 procs for 10000 steps with 10 atoms - -Performance: 60875.649 tau/day, 70457.927 timesteps/s -99.9% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.11467 | 0.11467 | 0.11467 | 0.0 | 80.79 -Bond | 0.0050094 | 0.0050094 | 0.0050094 | 0.0 | 3.53 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.0013616 | 0.0013616 | 0.0013616 | 0.0 | 0.96 -Output | 4.0531e-06 | 4.0531e-06 | 4.0531e-06 | 0.0 | 0.00 -Modify | 0.017901 | 0.017901 | 0.017901 | 0.0 | 12.61 -Other | | 0.002982 | | | 2.10 - -Nlocal: 10 ave 10 max 10 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 43 ave 43 max 43 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 43 -Ave neighs/atom = 4.3 -Ave special neighs/atom = 3.6 -Neighbor list builds = 0 -Dangerous builds = 0 - -#write_restart config.${number}.* -Total wall time: 0:00:00 diff --git a/examples/USER/cgdna/examples/oxDNA/duplex1/log.27Nov18.duplex1.g++.4 b/examples/USER/cgdna/examples/oxDNA/duplex1/log.27Nov18.duplex1.g++.4 deleted file mode 100644 index 78712bf913b5ac8e3fa2154316f25b40c69f9ddc..0000000000000000000000000000000000000000 --- a/examples/USER/cgdna/examples/oxDNA/duplex1/log.27Nov18.duplex1.g++.4 +++ /dev/null @@ -1,172 +0,0 @@ -LAMMPS (27 Nov 2018) - using 1 OpenMP thread(s) per MPI task -variable number equal 1 -variable ofreq equal 1000 -variable efreq equal 1000 - -units lj - -dimension 3 - -newton off - -boundary p p p - -atom_style hybrid bond ellipsoid -atom_modify sort 0 1.0 - -# Pair interactions require lists of neighbours to be calculated -neighbor 1.0 bin -neigh_modify every 1 delay 0 check yes - -read_data data.duplex1 - orthogonal box = (-20 -20 -20) to (20 20 20) - 1 by 2 by 2 MPI processor grid - reading atoms ... - 10 atoms - reading velocities ... - 10 velocities - 10 ellipsoids - scanning bonds ... - 2 = max bonds/atom - reading bonds ... - 8 bonds - 2 = max # of 1-2 neighbors - 2 = max # of 1-3 neighbors - 2 = max # of 1-4 neighbors - 4 = max # of special neighbors - -set atom * mass 3.1575 - 10 settings made for mass - -group all type 1 4 -10 atoms in group all - -# oxDNA bond interactions - FENE backbone -bond_style oxdna/fene -bond_coeff * 2.0 0.25 0.7525 - -# oxDNA pair interactions -pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk -pair_coeff * * oxdna/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 -pair_coeff * * oxdna/stk seqav 0.1 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 -pair_coeff * * oxdna/hbond seqav 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 1 4 oxdna/hbond seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 2 3 oxdna/hbond seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff * * oxdna/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 -pair_coeff * * oxdna/coaxstk 46.0 0.4 0.6 0.22 0.58 2.0 2.541592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 -0.65 2.0 -0.65 - -# NVE ensemble -fix 1 all nve/dot -#fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10 -#fix 1 all nve/asphere -#fix 2 all langevin 0.1 0.1 0.03 457145 angmom 10 - -timestep 1e-5 - -#comm_style tiled -#fix 3 all balance 10000 1.1 rcb - -#compute mol all chunk/atom molecule -#compute mychunk all vcm/chunk mol -#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector - -#dump pos all xyz ${ofreq} traj.${number}.xyz - -#compute quat all property/atom quatw quati quatj quatk -#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4] -#dump_modify quat sort id -#dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le" - -compute erot all erotate/asphere -compute ekin all ke -compute epot all pe -variable erot equal c_erot -variable ekin equal c_ekin -variable epot equal c_epot -variable etot equal c_erot+c_ekin+c_epot -fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes -fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes - -#dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz -#dump_modify out sort id -#dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le" - -run 10000 -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 1.92828 - ghost atom cutoff = 1.92828 - binsize = 0.964142, bins = 42 42 42 - 5 neighbor lists, perpetual/occasional/extra = 5 0 0 - (1) pair oxdna/excv, perpetual - attributes: half, newton off - pair build: half/bin/newtoff - stencil: half/bin/3d/newtoff - bin: standard - (2) pair oxdna/stk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (3) pair oxdna/hbond, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (4) pair oxdna/xstk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (5) pair oxdna/coaxstk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 7.341 | 7.523 | 7.705 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0 -1.4711818 0.0069384985 -1.4642433 -6.2745089e-05 -1000 ekin = 0.00113448721737009 | erot = 0.0041345594773427 | epot = -14.6477022915193 | etot = -14.6424332448246 -2000 ekin = 0.00449927223902292 | erot = 0.0164446434455803 | epot = -14.6633771605337 | etot = -14.6424332448491 -3000 ekin = 0.00997964450840756 | erot = 0.0366523356056465 | epot = -14.6890652250033 | etot = -14.6424332448892 -4000 ekin = 0.017388811129498 | erot = 0.0643039804300254 | epot = -14.7241260365031 | etot = -14.6424332449436 -5000 ekin = 0.0264744514136422 | erot = 0.098784403314214 | epot = -14.7676920997383 | etot = -14.6424332450104 -6000 ekin = 0.0369277948555727 | erot = 0.139336571052581 | epot = -14.8186976109956 | etot = -14.6424332450875 -7000 ekin = 0.0483950557190949 | erot = 0.185086295692111 | epot = -14.8759145965832 | etot = -14.642433245172 -8000 ekin = 0.0604909336919856 | erot = 0.235071307523583 | epot = -14.9379954864767 | etot = -14.6424332452611 -9000 ekin = 0.0728137406439517 | erot = 0.288273694501617 | epot = -15.003520680497 | etot = -14.6424332453514 -10000 ekin = 0.0849615563084573 | erot = 0.34365436929359 | epot = -15.0710491710418 | etot = -14.6424332454398 - 10000 0.0062934486 -1.5138305 0.0067255788 -1.4986088 -0.00010196899 -Loop time of 0.134536 on 4 procs for 10000 steps with 10 atoms - -Performance: 64220.659 tau/day, 74329.466 timesteps/s -97.3% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.0030077 | 0.052212 | 0.093066 | 17.4 | 38.81 -Bond | 0.00061846 | 0.00234 | 0.0039451 | 2.8 | 1.74 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.013431 | 0.014091 | 0.014596 | 0.4 | 10.47 -Output | 5.0783e-05 | 5.1141e-05 | 5.1498e-05 | 0.0 | 0.04 -Modify | 0.0011578 | 0.0059478 | 0.010331 | 4.8 | 4.42 -Other | | 0.05989 | | | 44.52 - -Nlocal: 2.5 ave 5 max 0 min -Histogram: 1 0 1 0 0 0 0 0 1 1 -Nghost: 7.5 ave 10 max 5 min -Histogram: 1 0 1 0 0 0 0 0 1 1 -Neighs: 17.5 ave 33 max 0 min -Histogram: 1 0 1 0 0 0 0 0 1 1 - -Total # of neighbors = 70 -Ave neighs/atom = 7 -Ave special neighs/atom = 3.6 -Neighbor list builds = 0 -Dangerous builds = 0 - -#write_restart config.${number}.* -Total wall time: 0:00:00 diff --git a/examples/USER/cgdna/examples/oxDNA/duplex2/data.duplex2 b/examples/USER/cgdna/examples/oxDNA/duplex2/data.duplex2 index 6547def9108674e1b8c598bb3d1c20401aeb70b5..72872d431ad9d96b36c3ee30761cf4015417f41b 100644 --- a/examples/USER/cgdna/examples/oxDNA/duplex2/data.duplex2 +++ b/examples/USER/cgdna/examples/oxDNA/duplex2/data.duplex2 @@ -38,7 +38,7 @@ Atoms 15 3 4.860249842674773e-01 3.518234140414733e-01 3.897628551303119e-01 2 1 1 16 4 5.999999999999995e-01 -3.330669073875470e-17 -3.330669073875470e-16 2 1 1 -# Atom-ID, translational, rotational velocity +# Atom-ID, translational velocity, angular momentum Velocities 1 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 diff --git a/examples/USER/cgdna/examples/oxDNA/duplex2/in.duplex2 b/examples/USER/cgdna/examples/oxDNA/duplex2/in.duplex2 index a5a09af9f4846289f074943bb979b809ce6d817d..d80e7bbc0ebd0b083f2880bec12599853f28e681 100644 --- a/examples/USER/cgdna/examples/oxDNA/duplex2/in.duplex2 +++ b/examples/USER/cgdna/examples/oxDNA/duplex2/in.duplex2 @@ -1,6 +1,7 @@ variable number equal 2 variable ofreq equal 1000 variable efreq equal 1000 +variable T equal 0.1 units lj @@ -30,7 +31,7 @@ bond_coeff * 2.0 0.25 0.7525 # oxDNA pair interactions pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk pair_coeff * * oxdna/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 -pair_coeff * * oxdna/stk seqav 0.1 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna/stk seqav ${T} 1.3448 2.6568 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 pair_coeff * * oxdna/hbond seqav 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 pair_coeff 1 4 oxdna/hbond seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 pair_coeff 2 3 oxdna/hbond seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 @@ -39,9 +40,9 @@ pair_coeff * * oxdna/coaxstk 46.0 0.4 0.6 0.22 0.58 2.0 2.541592653589793 0.65 1 # NVE ensemble #fix 1 all nve/dot -fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10 +fix 1 all nve/dotc/langevin ${T} ${T} 0.03 457145 angmom 10 #fix 1 all nve/asphere -#fix 2 all langevin 0.1 0.1 0.03 457145 angmom 10 +#fix 2 all langevin ${T} ${T} 0.03 457145 angmom 10 timestep 1e-5 @@ -72,6 +73,6 @@ fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${e #dump_modify out sort id #dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le" -run 10000 +run 1000000 #write_restart config.${number}.* diff --git a/examples/USER/cgdna/examples/oxDNA/duplex2/log.18Jun19.duplex2.g++.1 b/examples/USER/cgdna/examples/oxDNA/duplex2/log.18Jun19.duplex2.g++.1 new file mode 100644 index 0000000000000000000000000000000000000000..29eaec2dab72c68f9224d2d17f1bfb69ea038e37 --- /dev/null +++ b/examples/USER/cgdna/examples/oxDNA/duplex2/log.18Jun19.duplex2.g++.1 @@ -0,0 +1,1167 @@ +LAMMPS (18 Jun 2019) +variable number equal 2 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 0.1 + +units lj + +dimension 3 + +newton off + +boundary p p p + +atom_style hybrid bond ellipsoid +atom_modify sort 0 1.0 + +# Pair interactions require lists of neighbours to be calculated +neighbor 1.0 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex2 + orthogonal box = (-20 -20 -20) to (20 20 20) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 16 atoms + reading velocities ... + 16 velocities + 16 ellipsoids + scanning bonds ... + 2 = max bonds/atom + reading bonds ... + 13 bonds + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 6 = max # of special neighbors + special bonds CPU = 0.000135 secs + read_data CPU = 0.002118 secs + +set atom * mass 3.1575 + 16 settings made for mass + +group all type 1 4 +16 atoms in group all + +# oxDNA bond interactions - FENE backbone +bond_style oxdna/fene +bond_coeff * 2.0 0.25 0.7525 + +# oxDNA pair interactions +pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk +pair_coeff * * oxdna/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 +pair_coeff * * oxdna/stk seqav ${T} 1.3448 2.6568 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna/stk seqav 0.1 1.3448 2.6568 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna/hbond seqav 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 1 4 oxdna/hbond seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 2 3 oxdna/hbond seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff * * oxdna/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 +pair_coeff * * oxdna/coaxstk 46.0 0.4 0.6 0.22 0.58 2.0 2.541592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 -0.65 2.0 -0.65 + +# NVE ensemble +#fix 1 all nve/dot +fix 1 all nve/dotc/langevin ${T} ${T} 0.03 457145 angmom 10 +fix 1 all nve/dotc/langevin 0.1 ${T} 0.03 457145 angmom 10 +fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10 +#fix 1 all nve/asphere +#fix 2 all langevin ${T} ${T} 0.03 457145 angmom 10 + +timestep 1e-5 + +#comm_style tiled +#fix 3 all balance 10000 1.1 rcb + +#compute mol all chunk/atom molecule +#compute mychunk all vcm/chunk mol +#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector + +#dump pos all xyz ${ofreq} traj.${number}.xyz + +#compute quat all property/atom quatw quati quatj quatk +#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4] +#dump_modify quat sort id +#dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le" + +compute erot all erotate/asphere +compute ekin all ke +compute epot all pe +variable erot equal c_erot +variable ekin equal c_ekin +variable epot equal c_epot +variable etot equal c_erot+c_ekin+c_epot +fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes +fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes + +#dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz +#dump_modify out sort id +#dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le" + +run 1000000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 1.92828 + ghost atom cutoff = 1.92828 + binsize = 0.964142, bins = 42 42 42 + 5 neighbor lists, perpetual/occasional/extra = 5 0 0 + (1) pair oxdna/excv, perpetual + attributes: half, newton off + pair build: half/bin/newtoff + stencil: half/bin/3d/newtoff + bin: standard + (2) pair oxdna/stk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (3) pair oxdna/hbond, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (4) pair oxdna/xstk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (5) pair oxdna/coaxstk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 2.861 | 2.861 | 2.861 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -1.5402493 0.0070469125 -1.5332024 6.0760034e-06 +1000 ekin = 1.54234964773389 | erot = 1.71563526070267 | epot = -24.5477045187653 | etot = -21.2897196103287 +2000 ekin = 1.85988866919215 | erot = 1.9424302796508 | epot = -24.4843044999595 | etot = -20.6819855511165 +3000 ekin = 2.68354339452998 | erot = 2.14216528317607 | epot = -24.4019350693561 | etot = -19.57622639165 +4000 ekin = 2.04461800191989 | erot = 1.49015219763161 | epot = -24.2959428773347 | etot = -20.7611726777832 +5000 ekin = 1.76794859210155 | erot = 2.54289684465819 | epot = -24.2337587736863 | etot = -19.9229133369266 +6000 ekin = 3.1106424806079 | erot = 2.04409805200893 | epot = -24.1585729744133 | etot = -19.0038324417964 +7000 ekin = 3.21360097519306 | erot = 2.71941303605722 | epot = -24.0566262531609 | etot = -18.1236122419107 +8000 ekin = 2.82489935901743 | erot = 2.66790555575695 | epot = -24.0194805097633 | etot = -18.526675594989 +9000 ekin = 2.69381302856378 | erot = 2.59107820129446 | epot = -23.9216126050554 | etot = -18.6367213751972 +10000 ekin = 2.65765007662471 | erot = 1.95562671446597 | epot = -23.7978334881241 | etot = -19.1845566970334 +11000 ekin = 2.33860420545645 | erot = 2.067780391377 | epot = -23.6589739475584 | etot = -19.2525893507249 +12000 ekin = 2.71377849618258 | erot = 2.08757199120023 | epot = -23.5483571834756 | etot = -18.7470066960928 +13000 ekin = 2.62930153930326 | erot = 2.36926332727578 | epot = -23.4509629615768 | etot = -18.4523980949977 +14000 ekin = 3.08200416316113 | erot = 2.52340746291244 | epot = -23.3378147651053 | etot = -17.7324031390317 +15000 ekin = 2.98008664779269 | erot = 1.871644860882 | epot = -23.1940665570191 | etot = -18.3423350483444 +16000 ekin = 2.18422481774796 | erot = 2.13029325858584 | epot = -23.0709946755646 | etot = -18.7564765992308 +17000 ekin = 1.86029951221073 | erot = 2.30856215831156 | epot = -22.9148241979648 | etot = -18.7459625274425 +18000 ekin = 2.26757205264074 | erot = 1.23282183419698 | epot = -22.7667657090377 | etot = -19.2663718222 +19000 ekin = 2.39717301992408 | erot = 2.43814713185077 | epot = -22.6249045514987 | etot = -17.7895843997239 +20000 ekin = 2.4972090427325 | erot = 2.14695469209109 | epot = -22.4687873897505 | etot = -17.824623654927 +21000 ekin = 2.97591775854817 | erot = 2.40996811711195 | epot = -22.580475447988 | etot = -17.1945895723278 +22000 ekin = 3.04727168578733 | erot = 1.83825256427932 | epot = -22.6695853833015 | etot = -17.7840611332348 +23000 ekin = 2.64835731773193 | erot = 2.22162785501705 | epot = -22.6565689169972 | etot = -17.7865837442483 +24000 ekin = 2.64866576787001 | erot = 2.80157082833922 | epot = -22.6222797420052 | etot = -17.172043145796 +25000 ekin = 2.29527970143855 | erot = 2.22049811939069 | epot = -22.6228421013006 | etot = -18.1070642804714 +26000 ekin = 1.6242512251805 | erot = 2.52390475262917 | epot = -22.6746055892862 | etot = -18.5264496114765 +27000 ekin = 1.74746467550781 | erot = 3.7138606202505 | epot = -22.7150312690973 | etot = -17.253705973339 +28000 ekin = 2.26500128280479 | erot = 2.34791343563183 | epot = -22.7926648585827 | etot = -18.179750140146 +29000 ekin = 2.04774074424512 | erot = 1.86347261547111 | epot = -22.8081204933408 | etot = -18.8969071336246 +30000 ekin = 2.41140146125466 | erot = 1.86296915421469 | epot = -22.7764612164305 | etot = -18.5020906009612 +31000 ekin = 2.76447800297261 | erot = 2.7393253404681 | epot = -22.7808698156252 | etot = -17.2770664721845 +32000 ekin = 2.08103539953574 | erot = 2.81216171106146 | epot = -22.8081908465747 | etot = -17.9149937359775 +33000 ekin = 2.08672340074227 | erot = 3.65510023442519 | epot = -22.7575363468642 | etot = -17.0157127116967 +34000 ekin = 2.34180742039869 | erot = 3.10027175201874 | epot = -22.6657421559553 | etot = -17.2236629835378 +35000 ekin = 2.32430602395272 | erot = 2.01607522370048 | epot = -22.5813705492547 | etot = -18.2409893016015 +36000 ekin = 1.91917507775106 | erot = 1.97289747304336 | epot = -22.481118994336 | etot = -18.5890464435416 +37000 ekin = 1.57560528527468 | erot = 2.63029511887642 | epot = -22.4456699464305 | etot = -18.2397695422794 +38000 ekin = 2.20652731867584 | erot = 2.89671984141264 | epot = -22.3965902387972 | etot = -17.2933430787087 +39000 ekin = 2.54765822667968 | erot = 2.47352619735437 | epot = -22.3525131983352 | etot = -17.3313287743012 +40000 ekin = 2.24172560748699 | erot = 1.87314319107769 | epot = -22.3791956830638 | etot = -18.2643268844991 +41000 ekin = 2.45176361826215 | erot = 2.49992612251747 | epot = -22.4441192111887 | etot = -17.492429470409 +42000 ekin = 2.68254780786499 | erot = 2.04382131696989 | epot = -22.4352265851614 | etot = -17.7088574603266 +43000 ekin = 2.39383336858508 | erot = 1.66587291396325 | epot = -22.4337243898148 | etot = -18.3740181072664 +44000 ekin = 2.30758870966958 | erot = 2.39381816537748 | epot = -22.4636201484766 | etot = -17.7622132734295 +45000 ekin = 1.84308929771583 | erot = 2.25880380151546 | epot = -22.5697712917435 | etot = -18.4678781925122 +46000 ekin = 1.98608215049724 | erot = 3.02136983211363 | epot = -22.5606085774834 | etot = -17.5531565948725 +47000 ekin = 1.31457586857024 | erot = 1.99780932836913 | epot = -22.5522289127255 | etot = -19.2398437157862 +48000 ekin = 2.59855199680394 | erot = 1.90772345027383 | epot = -22.5972680906756 | etot = -18.0909926435978 +49000 ekin = 2.32140483916261 | erot = 2.72932938830521 | epot = -22.6070371995253 | etot = -17.5563029720575 +50000 ekin = 2.48248035385828 | erot = 3.42713570109107 | epot = -22.5294064222472 | etot = -16.6197903672979 +51000 ekin = 2.73677705777971 | erot = 1.43285265191038 | epot = -22.4272695862992 | etot = -18.2576398766091 +52000 ekin = 3.03746109762767 | erot = 1.97878223690383 | epot = -22.4105817052324 | etot = -17.3943383707009 +53000 ekin = 2.4689045601064 | erot = 4.26434186327668 | epot = -22.4059567857723 | etot = -15.6727103623892 +54000 ekin = 2.48025904071626 | erot = 2.36957879662632 | epot = -22.4049729842648 | etot = -17.5551351469222 +55000 ekin = 2.28269445417385 | erot = 1.92149293107792 | epot = -22.4643082993723 | etot = -18.2601209141205 +56000 ekin = 2.36225428889468 | erot = 2.21818002425493 | epot = -22.5516502452859 | etot = -17.9712159321363 +57000 ekin = 2.5222034650231 | erot = 2.87044520913643 | epot = -22.6517599833465 | etot = -17.259111309187 +58000 ekin = 2.50677816066749 | erot = 2.80087142998998 | epot = -22.7046490897181 | etot = -17.3969994990606 +59000 ekin = 2.7442153349817 | erot = 2.17375311266844 | epot = -22.7630968852437 | etot = -17.8451284375935 +60000 ekin = 3.28881699963202 | erot = 1.98491245229834 | epot = -22.7493813857704 | etot = -17.47565193384 +61000 ekin = 2.42749732003947 | erot = 1.80500042748845 | epot = -22.6954080097403 | etot = -18.4629102622124 +62000 ekin = 2.82051548232979 | erot = 1.69220614985812 | epot = -22.5840860651657 | etot = -18.0713644329778 +63000 ekin = 3.66818847100113 | erot = 1.91510536540651 | epot = -22.4235299160084 | etot = -16.8402360796008 +64000 ekin = 3.60192162647095 | erot = 3.02302140162941 | epot = -22.4028966408394 | etot = -15.777953612739 +65000 ekin = 3.37797300912952 | erot = 3.90646944425564 | epot = -22.3508227873685 | etot = -15.0663803339833 +66000 ekin = 2.90796062513305 | erot = 2.46538835419998 | epot = -22.2656130116827 | etot = -16.8922640323497 +67000 ekin = 2.57641483706472 | erot = 2.1063925708314 | epot = -22.1586423836372 | etot = -17.4758349757411 +68000 ekin = 2.5516902727465 | erot = 2.46870040285813 | epot = -22.1454741588102 | etot = -17.1250834832056 +69000 ekin = 2.42897294997603 | erot = 2.86774435615082 | epot = -22.1788582092806 | etot = -16.8821409031537 +70000 ekin = 3.08406596014674 | erot = 2.51171720098584 | epot = -22.2680651617951 | etot = -16.6722820006626 +71000 ekin = 2.55052721315253 | erot = 2.49486492124423 | epot = -22.3940848075589 | etot = -17.3486926731621 +72000 ekin = 1.77666138705941 | erot = 2.52301579845699 | epot = -22.4956655989824 | etot = -18.195988413466 +73000 ekin = 1.86857924146303 | erot = 2.33110810852355 | epot = -22.5401005215029 | etot = -18.3404131715163 +74000 ekin = 3.14875320805144 | erot = 2.12002807961601 | epot = -22.5354282257998 | etot = -17.2666469381323 +75000 ekin = 2.60566180511119 | erot = 2.16421143606062 | epot = -22.5109742574449 | etot = -17.7411010162731 +76000 ekin = 1.94500512300058 | erot = 1.94681992806367 | epot = -22.5134561384461 | etot = -18.6216310873819 +77000 ekin = 2.09005510206219 | erot = 2.13354294429721 | epot = -22.5157248384152 | etot = -18.2921267920558 +78000 ekin = 2.48381695181472 | erot = 2.49598603867482 | epot = -22.449809286019 | etot = -17.4700062955295 +79000 ekin = 3.09582217320064 | erot = 2.46630074007712 | epot = -22.3464652405845 | etot = -16.7843423273068 +80000 ekin = 2.51380629427529 | erot = 1.89207626467031 | epot = -22.2775752521275 | etot = -17.8716926931819 +81000 ekin = 2.32322780911516 | erot = 2.24954513249787 | epot = -22.2655235360186 | etot = -17.6927505944055 +82000 ekin = 1.54779729878415 | erot = 2.01487148845307 | epot = -22.2126473128098 | etot = -18.6499785255726 +83000 ekin = 2.24267653112482 | erot = 3.34721522119025 | epot = -22.2063282117648 | etot = -16.6164364594498 +84000 ekin = 2.86948852339533 | erot = 2.11915315181827 | epot = -22.2055386975617 | etot = -17.2168970223481 +85000 ekin = 3.13802387827786 | erot = 2.93900498543376 | epot = -22.2240733080824 | etot = -16.1470444443708 +86000 ekin = 3.46160079449538 | erot = 2.80798287444336 | epot = -22.2732645073155 | etot = -16.0036808383767 +87000 ekin = 3.63139446909085 | erot = 2.3166794204513 | epot = -22.2567856660101 | etot = -16.308711776468 +88000 ekin = 3.15348314879937 | erot = 2.2785763709033 | epot = -22.2154422326699 | etot = -16.7833827129672 +89000 ekin = 3.30271147105659 | erot = 1.80791256125564 | epot = -22.1564153597823 | etot = -17.04579132747 +90000 ekin = 2.42655906518194 | erot = 2.24507038389518 | epot = -21.9481188512569 | etot = -17.2764894021798 +91000 ekin = 1.89051217909395 | erot = 2.51049066719493 | epot = -21.7877769537306 | etot = -17.3867741074417 +92000 ekin = 2.07833668466679 | erot = 2.218324246302 | epot = -21.6997103074282 | etot = -17.4030493764594 +93000 ekin = 1.94321435585196 | erot = 2.99473985773914 | epot = -21.6748650469777 | etot = -16.7369108333866 +94000 ekin = 2.07878576812463 | erot = 3.37631892101902 | epot = -21.7659932416399 | etot = -16.3108885524963 +95000 ekin = 2.10517721407769 | erot = 2.08345895044788 | epot = -21.8951718799354 | etot = -17.7065357154098 +96000 ekin = 2.68821593238919 | erot = 1.86988637992409 | epot = -21.9622848400866 | etot = -17.4041825277733 +97000 ekin = 1.95061152706206 | erot = 2.81054215683073 | epot = -22.0229813258884 | etot = -17.2618276419957 +98000 ekin = 1.98463063611221 | erot = 2.05732763357977 | epot = -22.0930102039112 | etot = -18.0510519342192 +99000 ekin = 2.51292852217217 | erot = 3.54194472638845 | epot = -22.199088757298 | etot = -16.1442155087374 +100000 ekin = 1.8757570387949 | erot = 2.3690785580876 | epot = -22.348409587438 | etot = -18.1035739905555 +101000 ekin = 1.66160772204006 | erot = 3.59766032223856 | epot = -22.3604908173889 | etot = -17.1012227731103 +102000 ekin = 1.62075182718474 | erot = 3.3442006848817 | epot = -22.3063629504087 | etot = -17.3414104383422 +103000 ekin = 2.00871148652538 | erot = 2.33677124900284 | epot = -22.275557852692 | etot = -17.9300751171637 +104000 ekin = 2.04513709976292 | erot = 2.74664593650967 | epot = -22.2818713634637 | etot = -17.4900883271911 +105000 ekin = 1.87027868596139 | erot = 1.98922389218239 | epot = -22.223503909299 | etot = -18.3640013311552 +106000 ekin = 1.71540784443942 | erot = 1.9177953110688 | epot = -22.2562839843324 | etot = -18.6230808288242 +107000 ekin = 2.61024905591622 | erot = 1.57446439985464 | epot = -22.3171357124015 | etot = -18.1324222566306 +108000 ekin = 2.13751756724178 | erot = 2.18822458113098 | epot = -22.2268794585969 | etot = -17.9011373102241 +109000 ekin = 2.24408198608307 | erot = 2.11438299352724 | epot = -22.076564108576 | etot = -17.7180991289657 +110000 ekin = 1.66706562020821 | erot = 2.50986066169373 | epot = -22.0833343008135 | etot = -17.9064080189116 +111000 ekin = 2.30463895640872 | erot = 2.24982560856989 | epot = -22.0940837732696 | etot = -17.539619208291 +112000 ekin = 2.63019524472749 | erot = 2.43696110420532 | epot = -22.0953344558745 | etot = -17.0281781069417 +113000 ekin = 2.42282638113981 | erot = 3.06190927482913 | epot = -22.1061661458173 | etot = -16.6214304898484 +114000 ekin = 2.34214572325658 | erot = 2.31899235523686 | epot = -22.0941430549288 | etot = -17.4330049764353 +115000 ekin = 1.70336449422736 | erot = 3.10166879044198 | epot = -22.1252095896431 | etot = -17.3201763049738 +116000 ekin = 1.51705870113214 | erot = 2.21425252709695 | epot = -22.1823772627204 | etot = -18.4510660344913 +117000 ekin = 1.70129809180508 | erot = 2.34142425076372 | epot = -22.2067668262467 | etot = -18.1640444836779 +118000 ekin = 2.20482827236051 | erot = 2.3179714809504 | epot = -22.1855414590757 | etot = -17.6627417057647 +119000 ekin = 2.54272629601484 | erot = 2.46528921750297 | epot = -22.2113175246519 | etot = -17.2033020111341 +120000 ekin = 1.76640390552554 | erot = 2.16116304616032 | epot = -22.1536331723646 | etot = -18.2260662206787 +121000 ekin = 2.81281157959688 | erot = 2.31761005518346 | epot = -22.1492969323239 | etot = -17.0188752975435 +122000 ekin = 3.25156823587966 | erot = 3.31679050874322 | epot = -22.2050361016166 | etot = -15.6366773569938 +123000 ekin = 2.87462309654081 | erot = 3.25604816714397 | epot = -22.1785374359393 | etot = -16.0478661722546 +124000 ekin = 2.18213410260632 | erot = 2.77182209342785 | epot = -22.0161464482698 | etot = -17.0621902522356 +125000 ekin = 1.85317252616068 | erot = 1.36623599567638 | epot = -21.8721650279344 | etot = -18.6527565060973 +126000 ekin = 2.47747071965844 | erot = 3.09909384826334 | epot = -21.8840309142636 | etot = -16.3074663463419 +127000 ekin = 2.42177426273027 | erot = 2.35209644429656 | epot = -21.8861939604609 | etot = -17.1123232534341 +128000 ekin = 2.76000040231245 | erot = 1.8231678837239 | epot = -21.8538456680958 | etot = -17.2706773820595 +129000 ekin = 2.78355536315491 | erot = 2.88851981621501 | epot = -21.9251039267855 | etot = -16.2530287474156 +130000 ekin = 3.26834278926799 | erot = 2.56228354573336 | epot = -22.0546105678549 | etot = -16.2239842328536 +131000 ekin = 2.64714688907849 | erot = 2.51107513446137 | epot = -22.0961160192681 | etot = -16.9378939957282 +132000 ekin = 2.61847248883524 | erot = 3.38899164334156 | epot = -22.1218916777659 | etot = -16.1144275455891 +133000 ekin = 2.03408861514006 | erot = 2.87401070790187 | epot = -22.0785989417621 | etot = -17.1704996187202 +134000 ekin = 1.64140897264888 | erot = 1.66986416585675 | epot = -22.0323643102285 | etot = -18.7210911717228 +135000 ekin = 2.46650096367446 | erot = 2.111120611107 | epot = -21.9976572593399 | etot = -17.4200356845585 +136000 ekin = 2.32880805911731 | erot = 3.05940125193231 | epot = -21.8983392007847 | etot = -16.5101298897351 +137000 ekin = 2.7601019905106 | erot = 2.47443779429795 | epot = -21.752125264204 | etot = -16.5175854793954 +138000 ekin = 3.30162084678948 | erot = 1.73084735415554 | epot = -21.7423849642075 | etot = -16.7099167632625 +139000 ekin = 2.76669064053124 | erot = 1.72642745910431 | epot = -21.8898577306654 | etot = -17.3967396310298 +140000 ekin = 2.73595287215366 | erot = 2.46891829250481 | epot = -21.9884857831833 | etot = -16.7836146185249 +141000 ekin = 2.79316289615844 | erot = 2.46753088695597 | epot = -22.0064855648443 | etot = -16.7457917817299 +142000 ekin = 3.51694745558129 | erot = 3.49862438784827 | epot = -21.9623193335451 | etot = -14.9467474901156 +143000 ekin = 2.58689934548697 | erot = 2.04008576044027 | epot = -21.9563338194557 | etot = -17.3293487135285 +144000 ekin = 3.72611917000993 | erot = 3.04855733322793 | epot = -21.9536376487796 | etot = -15.1789611455417 +145000 ekin = 3.61191106831147 | erot = 2.71915407989904 | epot = -21.870542665333 | etot = -15.5394775171225 +146000 ekin = 3.85060594912677 | erot = 2.47210219931339 | epot = -21.8285858153921 | etot = -15.505877666952 +147000 ekin = 3.26481933196161 | erot = 2.06864347299802 | epot = -21.6752809049183 | etot = -16.3418180999587 +148000 ekin = 2.47977997895053 | erot = 1.65169267241014 | epot = -21.4172781734276 | etot = -17.2858055220669 +149000 ekin = 2.70771685463074 | erot = 2.28028425953227 | epot = -21.2324293178539 | etot = -16.2444282036909 +150000 ekin = 2.60726181496431 | erot = 2.88955230103659 | epot = -21.126549406853 | etot = -15.6297352908521 +151000 ekin = 2.06865005733849 | erot = 2.13537039813292 | epot = -21.0304193709383 | etot = -16.8263989154669 +152000 ekin = 2.41210154812787 | erot = 2.60104053370075 | epot = -20.8967777045302 | etot = -15.8836356227016 +153000 ekin = 2.12406231442824 | erot = 2.25444655142795 | epot = -20.9199278716094 | etot = -16.5414190057532 +154000 ekin = 2.34622678455546 | erot = 2.58439374093403 | epot = -21.0040588663533 | etot = -16.0734383408638 +155000 ekin = 2.08240965570452 | erot = 3.02621505767145 | epot = -21.0204738431416 | etot = -15.9118491297656 +156000 ekin = 2.04576145796301 | erot = 3.17151405834467 | epot = -20.8558463949479 | etot = -15.6385708786402 +157000 ekin = 2.36459548410747 | erot = 1.89207417055424 | epot = -20.8025485082277 | etot = -16.545878853566 +158000 ekin = 2.16996178916575 | erot = 2.46547727482113 | epot = -20.8673070433024 | etot = -16.2318679793155 +159000 ekin = 2.86272730849306 | erot = 2.27590841865057 | epot = -20.9710387207245 | etot = -15.8324029935809 +160000 ekin = 2.19288173853782 | erot = 2.36312829884111 | epot = -21.0403123366075 | etot = -16.4843022992286 +161000 ekin = 2.14059248149909 | erot = 2.4287283799048 | epot = -21.1333683100403 | etot = -16.5640474486365 +162000 ekin = 1.76077466564934 | erot = 2.66561836368342 | epot = -21.1782130850259 | etot = -16.7518200556931 +163000 ekin = 2.23068698955417 | erot = 2.02664945757243 | epot = -21.3281780197228 | etot = -17.0708415725963 +164000 ekin = 2.75358320318999 | erot = 1.43717365990088 | epot = -21.4675480212853 | etot = -17.2767911581945 +165000 ekin = 2.65171600986478 | erot = 2.29632253260765 | epot = -21.493178025826 | etot = -16.5451394833536 +166000 ekin = 3.27298673277591 | erot = 2.41252396730596 | epot = -21.4477711984927 | etot = -15.7622604984108 +167000 ekin = 3.02574105268454 | erot = 2.02770436019795 | epot = -21.5236773217566 | etot = -16.4702319088741 +168000 ekin = 3.14659813654158 | erot = 1.8374607941321 | epot = -21.5547269116736 | etot = -16.5706679809999 +169000 ekin = 2.22493755697302 | erot = 2.67175500860652 | epot = -21.4662206077311 | etot = -16.5695280421515 +170000 ekin = 2.41921977325643 | erot = 2.49142716001801 | epot = -21.3123035293873 | etot = -16.4016565961128 +171000 ekin = 1.89798915040775 | erot = 2.39492100285877 | epot = -21.2153991969519 | etot = -16.9224890436853 +172000 ekin = 2.86894215563086 | erot = 3.22914449693158 | epot = -21.1827352206441 | etot = -15.0846485680816 +173000 ekin = 2.74888252418688 | erot = 2.13556434483052 | epot = -21.2166792789418 | etot = -16.3322324099244 +174000 ekin = 2.45887587066864 | erot = 2.23682521338056 | epot = -21.2633056658561 | etot = -16.5676045818069 +175000 ekin = 2.84703517745999 | erot = 2.39381254916381 | epot = -21.2430876358358 | etot = -16.002239909212 +176000 ekin = 2.14025231000119 | erot = 1.89894722702466 | epot = -21.3238321496633 | etot = -17.2846326126375 +177000 ekin = 2.5795061901144 | erot = 2.75365074391219 | epot = -21.3022195274207 | etot = -15.9690625933941 +178000 ekin = 1.83122028490793 | erot = 2.59468068841507 | epot = -21.2483113201278 | etot = -16.8224103468048 +179000 ekin = 2.50706581632049 | erot = 2.3918046623687 | epot = -21.3152464598324 | etot = -16.4163759811432 +180000 ekin = 1.88211034410738 | erot = 2.47063835849692 | epot = -21.4741119346399 | etot = -17.1213632320356 +181000 ekin = 1.74209654097779 | erot = 3.05723824722444 | epot = -21.4808621715442 | etot = -16.681527383342 +182000 ekin = 1.55789914013104 | erot = 2.05767448814763 | epot = -21.423526482018 | etot = -17.8079528537394 +183000 ekin = 2.00937540548925 | erot = 2.80898978674436 | epot = -21.491360735728 | etot = -16.6729955434944 +184000 ekin = 2.69285960778353 | erot = 2.42969439668747 | epot = -21.6024209898208 | etot = -16.4798669853498 +185000 ekin = 3.01326925127938 | erot = 3.19083239326424 | epot = -21.6730258967931 | etot = -15.4689242522495 +186000 ekin = 3.2083067153638 | erot = 2.42899016869201 | epot = -21.7143665695974 | etot = -16.0770696855416 +187000 ekin = 2.672906100919 | erot = 3.41560404715603 | epot = -21.6726605039613 | etot = -15.5841503558862 +188000 ekin = 2.89349337388582 | erot = 3.06258669113775 | epot = -21.6216664732832 | etot = -15.6655864082597 +189000 ekin = 2.65435973176118 | erot = 1.82043381700644 | epot = -21.5604872976485 | etot = -17.0856937488809 +190000 ekin = 2.21855159698309 | erot = 1.84826944038784 | epot = -21.5263477340278 | etot = -17.4595266966569 +191000 ekin = 2.26980616064111 | erot = 2.05944589507645 | epot = -21.4543005141097 | etot = -17.1250484583921 +192000 ekin = 2.27219103053707 | erot = 3.11210788791052 | epot = -21.4899273087562 | etot = -16.1056283903086 +193000 ekin = 1.95008147026928 | erot = 1.89648921534019 | epot = -21.4843079374128 | etot = -17.6377372518033 +194000 ekin = 2.45477671526091 | erot = 2.0272304242676 | epot = -21.3709228769337 | etot = -16.8889157374052 +195000 ekin = 3.09567411006595 | erot = 2.10081767143638 | epot = -21.3012041149762 | etot = -16.1047123334739 +196000 ekin = 2.67423122149492 | erot = 2.50738189755519 | epot = -21.2164124023053 | etot = -16.0347992832552 +197000 ekin = 2.50338730962556 | erot = 2.07349764616723 | epot = -21.041867486922 | etot = -16.4649825311292 +198000 ekin = 2.66945928982616 | erot = 1.79012921820209 | epot = -21.0169215356766 | etot = -16.5573330276483 +199000 ekin = 2.53947964790256 | erot = 2.33176467953655 | epot = -21.0171165577067 | etot = -16.1458722302676 +200000 ekin = 2.90451062704866 | erot = 1.42170066957004 | epot = -21.0113804229743 | etot = -16.6851691263556 +201000 ekin = 2.68927776239674 | erot = 1.56650335894554 | epot = -21.0245916399581 | etot = -16.7688105186158 +202000 ekin = 2.2601329351618 | erot = 2.25401443373177 | epot = -20.9769308007641 | etot = -16.4627834318706 +203000 ekin = 2.12073487355488 | erot = 2.03553028991747 | epot = -20.919035946492 | etot = -16.7627707830197 +204000 ekin = 2.11829086582788 | erot = 1.89731962488617 | epot = -20.9376264283538 | etot = -16.9220159376397 +205000 ekin = 1.30964171332167 | erot = 2.12770406224885 | epot = -20.9991335630718 | etot = -17.5617877875013 +206000 ekin = 1.39940057572522 | erot = 2.24496791209126 | epot = -20.963919219062 | etot = -17.3195507312455 +207000 ekin = 1.8871608804017 | erot = 1.79849326266382 | epot = -21.0552898160204 | etot = -17.3696356729549 +208000 ekin = 1.81558541079753 | erot = 3.24210836817276 | epot = -21.3060144768834 | etot = -16.2483206979131 +209000 ekin = 2.79588064252181 | erot = 2.3467149173832 | epot = -21.4301997554495 | etot = -16.2876041955445 +210000 ekin = 3.17544887511567 | erot = 3.12704516116654 | epot = -21.5100449360932 | etot = -15.2075508998109 +211000 ekin = 2.47442327377226 | erot = 2.0990867711376 | epot = -21.6455723047062 | etot = -17.0720622597963 +212000 ekin = 2.36672302145397 | erot = 1.93445871446419 | epot = -21.7283038297487 | etot = -17.4271220938306 +213000 ekin = 1.91045426241161 | erot = 2.52535628540462 | epot = -21.8158508544504 | etot = -17.3800403066341 +214000 ekin = 1.99794025866061 | erot = 2.49896939492127 | epot = -21.8606548137084 | etot = -17.3637451601266 +215000 ekin = 1.97741561009525 | erot = 3.17667494473254 | epot = -21.8701701582032 | etot = -16.7160796033754 +216000 ekin = 1.88829990821377 | erot = 1.87402623825167 | epot = -21.8343889393413 | etot = -18.0720627928759 +217000 ekin = 2.10000293878932 | erot = 1.95052404495887 | epot = -21.8965404786646 | etot = -17.8460134949164 +218000 ekin = 2.34753598782339 | erot = 1.69695019504401 | epot = -21.8560027679962 | etot = -17.8115165851288 +219000 ekin = 2.497223564463 | erot = 2.20999914485705 | epot = -21.8797649478059 | etot = -17.1725422384859 +220000 ekin = 1.75274593087921 | erot = 3.03992746556406 | epot = -21.8491595252171 | etot = -17.0564861287739 +221000 ekin = 1.78874686645809 | erot = 2.79359542964647 | epot = -21.869798634642 | etot = -17.2874563385375 +222000 ekin = 2.63608430516661 | erot = 2.86817933637385 | epot = -21.8351218383832 | etot = -16.3308581968427 +223000 ekin = 3.02706758581511 | erot = 1.93888641555348 | epot = -21.8582453001765 | etot = -16.8922912988079 +224000 ekin = 2.71704451339112 | erot = 2.42079327531441 | epot = -21.8188420875657 | etot = -16.6810042988601 +225000 ekin = 2.04245190508395 | erot = 3.38216222891907 | epot = -21.8232190868647 | etot = -16.3986049528616 +226000 ekin = 2.37968015829255 | erot = 2.38384696857065 | epot = -21.8913549487127 | etot = -17.1278278218495 +227000 ekin = 2.73883397024414 | erot = 2.62491632372019 | epot = -21.9496900700867 | etot = -16.5859397761223 +228000 ekin = 2.06833362780412 | erot = 2.25049628751225 | epot = -21.9946760345141 | etot = -17.6758461191977 +229000 ekin = 1.78618617304217 | erot = 1.80509591500329 | epot = -22.0671964085329 | etot = -18.4759143204874 +230000 ekin = 2.76967283780387 | erot = 2.22492545317995 | epot = -22.0913590121729 | etot = -17.0967607211891 +231000 ekin = 3.15653922952316 | erot = 2.77099247609325 | epot = -22.0635255129442 | etot = -16.1359938073278 +232000 ekin = 1.86633326635991 | erot = 1.70672288688982 | epot = -22.0959715052869 | etot = -18.5229153520371 +233000 ekin = 1.75856846080021 | erot = 1.55694263125625 | epot = -22.0729289884755 | etot = -18.7574178964191 +234000 ekin = 2.32322575892498 | erot = 2.05793864740336 | epot = -21.9849429433607 | etot = -17.6037785370324 +235000 ekin = 1.95327191686568 | erot = 2.52519338885861 | epot = -21.9357201856672 | etot = -17.4572548799429 +236000 ekin = 2.25952484966859 | erot = 1.90005304846995 | epot = -21.9422471368741 | etot = -17.7826692387355 +237000 ekin = 2.49082301609303 | erot = 2.65327564887437 | epot = -22.0049130762794 | etot = -16.860814411312 +238000 ekin = 2.21076048871751 | erot = 2.74154862479023 | epot = -22.0553236426831 | etot = -17.1030145291754 +239000 ekin = 2.71464884454142 | erot = 2.48739530580561 | epot = -22.0661894571024 | etot = -16.8641453067554 +240000 ekin = 3.08961933821573 | erot = 2.17857064931927 | epot = -21.9596599475175 | etot = -16.6914699599825 +241000 ekin = 3.04172562407922 | erot = 2.64442433974962 | epot = -21.872950064824 | etot = -16.1868001009951 +242000 ekin = 2.21355627539455 | erot = 2.33429157450905 | epot = -21.7850463200938 | etot = -17.2371984701902 +243000 ekin = 1.52065138183895 | erot = 2.81375224845254 | epot = -21.724672004357 | etot = -17.3902683740655 +244000 ekin = 1.90352576583831 | erot = 2.43821138840079 | epot = -21.6320468184555 | etot = -17.2903096642164 +245000 ekin = 1.96342069667742 | erot = 2.61760141174562 | epot = -21.509789944958 | etot = -16.928767836535 +246000 ekin = 2.05478829283868 | erot = 2.42643933263093 | epot = -21.4781109635143 | etot = -16.9968833380447 +247000 ekin = 1.54618395739204 | erot = 2.28537401295509 | epot = -21.4411828355572 | etot = -17.6096248652101 +248000 ekin = 1.83924983769609 | erot = 2.55904554412921 | epot = -21.4587985205918 | etot = -17.0605031387665 +249000 ekin = 1.78703007063825 | erot = 2.03411349475431 | epot = -21.516607560139 | etot = -17.6954639947464 +250000 ekin = 1.69317901626952 | erot = 3.382620023581 | epot = -21.5380480709889 | etot = -16.4622490311384 +251000 ekin = 2.13799462687096 | erot = 3.25868442484789 | epot = -21.5254595658408 | etot = -16.1287805141219 +252000 ekin = 2.04357045453396 | erot = 2.53079336098227 | epot = -21.5456931883614 | etot = -16.9713293728452 +253000 ekin = 1.63287738205387 | erot = 3.20992823373492 | epot = -21.5622010587548 | etot = -16.719395442966 +254000 ekin = 2.31269246359595 | erot = 3.10766702207071 | epot = -21.5505863172024 | etot = -16.1302268315358 +255000 ekin = 2.50767926641465 | erot = 2.76631276495167 | epot = -21.5288449153183 | etot = -16.254852883952 +256000 ekin = 1.97163698305487 | erot = 2.61682132599931 | epot = -21.5273539828767 | etot = -16.9388956738225 +257000 ekin = 2.21091422886157 | erot = 3.2624387389365 | epot = -21.5385504601779 | etot = -16.0651974923798 +258000 ekin = 2.0351730783025 | erot = 1.84693461512361 | epot = -21.6544556001779 | etot = -17.7723479067518 +259000 ekin = 2.85718947138204 | erot = 2.78701165242275 | epot = -21.7587237542941 | etot = -16.1145226304893 +260000 ekin = 2.90387286634678 | erot = 2.18817434737477 | epot = -21.8080383126913 | etot = -16.7159910989698 +261000 ekin = 2.76190440948559 | erot = 2.33968169215532 | epot = -21.8592909726424 | etot = -16.7577048710015 +262000 ekin = 3.50919242681178 | erot = 1.76925994550144 | epot = -21.8779228441577 | etot = -16.5994704718445 +263000 ekin = 3.07696270254058 | erot = 2.41477320555763 | epot = -21.8078566004281 | etot = -16.3161206923299 +264000 ekin = 2.26633389925754 | erot = 2.04161743361595 | epot = -21.8372928128571 | etot = -17.5293414799836 +265000 ekin = 1.95747124461577 | erot = 2.5081300879884 | epot = -21.8490876266416 | etot = -17.3834862940375 +266000 ekin = 2.34517905801099 | erot = 3.31486209922478 | epot = -21.8287737874741 | etot = -16.1687326302383 +267000 ekin = 1.74030193361906 | erot = 2.23366459528059 | epot = -21.699850097441 | etot = -17.7258835685413 +268000 ekin = 2.04858677018814 | erot = 3.28744422098426 | epot = -21.6459408923623 | etot = -16.3099099011899 +269000 ekin = 1.93146929709294 | erot = 2.79280735598121 | epot = -21.549773802712 | etot = -16.8254971496378 +270000 ekin = 2.19788894271016 | erot = 2.64563279687103 | epot = -21.4165389672397 | etot = -16.5730172276585 +271000 ekin = 2.21923220579694 | erot = 3.10768708967444 | epot = -21.2197121954353 | etot = -15.8927928999639 +272000 ekin = 2.54992061853163 | erot = 2.29721880581853 | epot = -21.0816515756819 | etot = -16.2345121513317 +273000 ekin = 1.914618407838 | erot = 2.01420401968473 | epot = -21.0503637141725 | etot = -17.1215412866498 +274000 ekin = 1.89671513770876 | erot = 2.24334386161735 | epot = -21.0967103438301 | etot = -16.9566513445039 +275000 ekin = 1.78930707116537 | erot = 3.09754687865994 | epot = -21.1385700371941 | etot = -16.2517160873688 +276000 ekin = 3.37110328153971 | erot = 2.41957324257529 | epot = -21.0908388312033 | etot = -15.3001623070883 +277000 ekin = 2.38921825148496 | erot = 1.50604988822737 | epot = -21.034620883997 | etot = -17.1393527442847 +278000 ekin = 2.51997301930638 | erot = 2.14026171776896 | epot = -21.0117379332914 | etot = -16.351503196216 +279000 ekin = 1.88315206280857 | erot = 2.37342905263994 | epot = -20.9993757709145 | etot = -16.742794655466 +280000 ekin = 2.33534713190787 | erot = 3.58626468287222 | epot = -20.8573252930133 | etot = -14.9357134782332 +281000 ekin = 1.75252641954511 | erot = 1.7907930540809 | epot = -20.9036528826792 | etot = -17.3603334090531 +282000 ekin = 2.26373977259215 | erot = 3.04032073608633 | epot = -20.8497513702237 | etot = -15.5456908615452 +283000 ekin = 2.1783387139443 | erot = 2.20833158301333 | epot = -20.8002776734785 | etot = -16.4136073765209 +284000 ekin = 1.9148667268656 | erot = 2.21521993135969 | epot = -20.8277491648056 | etot = -16.6976625065804 +285000 ekin = 3.15634443167765 | erot = 1.80033231604849 | epot = -21.0046435881196 | etot = -16.0479668403934 +286000 ekin = 3.84877574957331 | erot = 1.82969969667577 | epot = -21.1628555811447 | etot = -15.4843801348956 +287000 ekin = 3.60615742824732 | erot = 2.91608688151215 | epot = -21.2126952882302 | etot = -14.6904509784708 +288000 ekin = 3.19613259393802 | erot = 1.67736393077137 | epot = -21.1713552834963 | etot = -16.297858758787 +289000 ekin = 2.45584885114799 | erot = 2.77781979747336 | epot = -21.1669115721543 | etot = -15.9332429235329 +290000 ekin = 2.74570408981357 | erot = 2.40443247852242 | epot = -21.1874427766533 | etot = -16.0373062083173 +291000 ekin = 2.10295274468233 | erot = 2.37092484671539 | epot = -21.2419107014544 | etot = -16.7680331100567 +292000 ekin = 2.36118713930732 | erot = 2.05558127949017 | epot = -21.3137361602548 | etot = -16.8969677414573 +293000 ekin = 2.2786196308825 | erot = 2.35874555054765 | epot = -21.4302415460533 | etot = -16.7928763646231 +294000 ekin = 2.93315982813019 | erot = 2.90313008187785 | epot = -21.5210917917479 | etot = -15.6848018817399 +295000 ekin = 2.66360761710434 | erot = 2.28100565751945 | epot = -21.6885021477336 | etot = -16.7438888731098 +296000 ekin = 2.18767827164471 | erot = 2.90589885547353 | epot = -21.7355037190159 | etot = -16.6419265918977 +297000 ekin = 2.15987738107365 | erot = 3.29819575592636 | epot = -21.7177655658756 | etot = -16.2596924288756 +298000 ekin = 2.92956976611296 | erot = 2.36377210613469 | epot = -21.6748271071566 | etot = -16.3814852349089 +299000 ekin = 3.19167138064488 | erot = 2.23480811780853 | epot = -21.8042612344918 | etot = -16.3777817360384 +300000 ekin = 3.3133572846982 | erot = 1.38932157247169 | epot = -21.8799906137235 | etot = -17.1773117565536 +301000 ekin = 2.39061971962408 | erot = 3.30110260608963 | epot = -21.8919200817915 | etot = -16.2001977560778 +302000 ekin = 2.954460706029 | erot = 3.2304815881765 | epot = -21.8557645140423 | etot = -15.6708222198368 +303000 ekin = 2.44700205353933 | erot = 2.60676303242282 | epot = -21.8414046718167 | etot = -16.7876395858546 +304000 ekin = 2.23578509140697 | erot = 2.68770420047938 | epot = -21.7680601199659 | etot = -16.8445708280796 +305000 ekin = 2.35505207220215 | erot = 2.3823003115585 | epot = -21.7344089784493 | etot = -16.9970565946887 +306000 ekin = 1.91790567526689 | erot = 2.90107494003232 | epot = -21.7170004822351 | etot = -16.8980198669359 +307000 ekin = 2.48241777758708 | erot = 2.0836708009946 | epot = -21.6510481218459 | etot = -17.0849595432642 +308000 ekin = 2.77531620706104 | erot = 2.63103510715158 | epot = -21.6349123878086 | etot = -16.2285610735959 +309000 ekin = 2.30440955942791 | erot = 2.1249829765834 | epot = -21.5927938975113 | etot = -17.1634013615 +310000 ekin = 2.50879527040005 | erot = 3.21338829421535 | epot = -21.6043932917725 | etot = -15.8822097271571 +311000 ekin = 2.31939145866558 | erot = 3.03649241514151 | epot = -21.6247503351754 | etot = -16.2688664613683 +312000 ekin = 1.78383134659847 | erot = 3.26262247889992 | epot = -21.4948144284683 | etot = -16.4483606029699 +313000 ekin = 1.6465994694839 | erot = 2.08133087588833 | epot = -21.4920309735611 | etot = -17.7641006281889 +314000 ekin = 2.2552391830868 | erot = 2.55077633299239 | epot = -21.5103692936944 | etot = -16.7043537776152 +315000 ekin = 2.5352734391515 | erot = 2.13089997124613 | epot = -21.5923709217299 | etot = -16.9261975113323 +316000 ekin = 1.99944427781285 | erot = 1.80072924409704 | epot = -21.6039893771529 | etot = -17.803815855243 +317000 ekin = 2.11848744585804 | erot = 2.01459693810075 | epot = -21.5948976630665 | etot = -17.4618132791077 +318000 ekin = 2.29013024301854 | erot = 1.92405818620914 | epot = -21.5643695946921 | etot = -17.3501811654644 +319000 ekin = 1.97314693278018 | erot = 1.67996578959134 | epot = -21.4554808400841 | etot = -17.8023681177126 +320000 ekin = 2.45681719546631 | erot = 3.07835144499744 | epot = -21.3924125538101 | etot = -15.8572439133463 +321000 ekin = 1.85729238455498 | erot = 2.67083565671245 | epot = -21.433818829251 | etot = -16.9056907879836 +322000 ekin = 1.96132292396412 | erot = 3.36792274118279 | epot = -21.3663490830085 | etot = -16.0371034178616 +323000 ekin = 1.94437285233567 | erot = 2.09558156605687 | epot = -21.4151250968679 | etot = -17.3751706784754 +324000 ekin = 2.229181524904 | erot = 2.4674418745061 | epot = -21.532385908563 | etot = -16.8357625091529 +325000 ekin = 2.74582842770392 | erot = 2.36717454305098 | epot = -21.6443544237971 | etot = -16.5313514530422 +326000 ekin = 1.91124551133375 | erot = 1.93084217743114 | epot = -21.7077957426602 | etot = -17.8657080538953 +327000 ekin = 3.05627483509655 | erot = 1.67325209460963 | epot = -21.7948818019128 | etot = -17.0653548722066 +328000 ekin = 2.73933273476856 | erot = 1.92380912803777 | epot = -21.8364014823586 | etot = -17.1732596195523 +329000 ekin = 2.95907896099514 | erot = 3.15654168356681 | epot = -21.898199971646 | etot = -15.7825793270841 +330000 ekin = 2.90795110595274 | erot = 2.01765890034968 | epot = -21.9037795505258 | etot = -16.9781695442234 +331000 ekin = 2.27446048340228 | erot = 2.03754878634056 | epot = -21.8760842049291 | etot = -17.5640749351863 +332000 ekin = 2.43262938612094 | erot = 3.19219171897213 | epot = -21.9305186945662 | etot = -16.3056975894732 +333000 ekin = 2.47357651298171 | erot = 2.70061045814697 | epot = -22.0416691323271 | etot = -16.8674821611985 +334000 ekin = 2.38171387374892 | erot = 3.00424927873366 | epot = -22.0746318522988 | etot = -16.6886686998162 +335000 ekin = 2.10465470910016 | erot = 3.57382014016833 | epot = -22.1175420615632 | etot = -16.4390672122947 +336000 ekin = 2.61374577374183 | erot = 2.13386927281299 | epot = -22.08988251196 | etot = -17.3422674654052 +337000 ekin = 2.72124526751511 | erot = 2.74800480481403 | epot = -22.0768537131621 | etot = -16.607603640833 +338000 ekin = 1.83524121485421 | erot = 2.24338894827196 | epot = -22.1591955034455 | etot = -18.0805653403194 +339000 ekin = 1.54928432997334 | erot = 2.49812246084905 | epot = -22.202239883467 | etot = -18.1548330926446 +340000 ekin = 1.44405714940632 | erot = 4.0451327092417 | epot = -22.1149458734013 | etot = -16.6257560147533 +341000 ekin = 1.67447392575555 | erot = 2.77749751745982 | epot = -22.0760831546714 | etot = -17.624111711456 +342000 ekin = 1.9825676117275 | erot = 2.71655566521084 | epot = -22.1563522566984 | etot = -17.45722897976 +343000 ekin = 2.68213676683887 | erot = 3.16686462846914 | epot = -22.2498477633288 | etot = -16.4008463680208 +344000 ekin = 1.77905771753907 | erot = 2.19153667254074 | epot = -22.2907212723871 | etot = -18.3201268823073 +345000 ekin = 1.5460499615042 | erot = 1.85960255696712 | epot = -22.3447003428977 | etot = -18.9390478244264 +346000 ekin = 1.71554664484034 | erot = 1.79880968736714 | epot = -22.3117022609055 | etot = -18.797345928698 +347000 ekin = 1.38672912049481 | erot = 2.61484473767931 | epot = -22.332503239512 | etot = -18.3309293813379 +348000 ekin = 2.15015924850684 | erot = 2.86300326453563 | epot = -22.3337312775957 | etot = -17.3205687645532 +349000 ekin = 1.83066085453602 | erot = 1.9844132649487 | epot = -22.3967822584585 | etot = -18.5817081389738 +350000 ekin = 1.83318738252649 | erot = 2.56907029661254 | epot = -22.4577827539416 | etot = -18.0555250748026 +351000 ekin = 1.72790505260219 | erot = 2.87456274671834 | epot = -22.5159555107051 | etot = -17.9134877113846 +352000 ekin = 2.80786740016944 | erot = 2.08750448125769 | epot = -22.6549834386892 | etot = -17.7596115572621 +353000 ekin = 3.5492801472091 | erot = 1.42584537334883 | epot = -22.6849212734238 | etot = -17.7097957528659 +354000 ekin = 3.49129244374804 | erot = 2.25156548638802 | epot = -22.604182620693 | etot = -16.861324690557 +355000 ekin = 2.06248783371663 | erot = 2.92733565233054 | epot = -22.5494488364627 | etot = -17.5596253504155 +356000 ekin = 2.13415426306312 | erot = 3.32668319049641 | epot = -22.6122425286523 | etot = -17.1514050750927 +357000 ekin = 2.75897049849731 | erot = 2.51843165594436 | epot = -22.6042888591885 | etot = -17.3268867047468 +358000 ekin = 2.51778220496547 | erot = 2.28374144764325 | epot = -22.5654155469984 | etot = -17.7638918943897 +359000 ekin = 3.2037278512604 | erot = 2.5552016027623 | epot = -22.6749569097326 | etot = -16.91602745571 +360000 ekin = 2.52669169359923 | erot = 1.97563796824025 | epot = -22.7314557612254 | etot = -18.229126099386 +361000 ekin = 2.60424632123629 | erot = 2.51068088850826 | epot = -22.7715023743751 | etot = -17.6565751646306 +362000 ekin = 2.43350156723209 | erot = 3.84566788758402 | epot = -22.7352151098034 | etot = -16.4560456549873 +363000 ekin = 2.91069717970492 | erot = 1.99710098714122 | epot = -22.6302259934474 | etot = -17.7224278266013 +364000 ekin = 2.2553832868325 | erot = 1.87832387363455 | epot = -22.5083625296191 | etot = -18.374655369152 +365000 ekin = 2.04575884197224 | erot = 2.797742068412 | epot = -22.332262738426 | etot = -17.4887618280417 +366000 ekin = 2.26894187965217 | erot = 1.94379382552235 | epot = -22.2788727984906 | etot = -18.0661370933161 +367000 ekin = 2.82509630766737 | erot = 2.50361468767084 | epot = -22.3209381619452 | etot = -16.992227166607 +368000 ekin = 2.81542036602322 | erot = 2.18733627644489 | epot = -22.4297259451244 | etot = -17.4269693026563 +369000 ekin = 2.30426035796382 | erot = 2.85653411706989 | epot = -22.4923286665588 | etot = -17.3315341915251 +370000 ekin = 2.67871033327547 | erot = 2.11464921695177 | epot = -22.578069860797 | etot = -17.7847103105697 +371000 ekin = 2.19281044135007 | erot = 3.60165960664287 | epot = -22.6424730832337 | etot = -16.8480030352407 +372000 ekin = 1.77481259468411 | erot = 3.406547444381 | epot = -22.7147683829008 | etot = -17.5334083438357 +373000 ekin = 2.15551547517191 | erot = 2.7877825236183 | epot = -22.7559497214321 | etot = -17.8126517226419 +374000 ekin = 2.71938368055486 | erot = 3.58127823243842 | epot = -22.9084433694729 | etot = -16.6077814564796 +375000 ekin = 2.42759321485976 | erot = 2.9742127178716 | epot = -22.9740378563778 | etot = -17.5722319236464 +376000 ekin = 3.39126830110572 | erot = 3.24733797625004 | epot = -22.9874015798135 | etot = -16.3487953024578 +377000 ekin = 3.20966733323472 | erot = 2.65934060364476 | epot = -22.9452111216365 | etot = -17.076203184757 +378000 ekin = 1.56095946168131 | erot = 2.66159033944991 | epot = -22.9575870308253 | etot = -18.7350372296941 +379000 ekin = 1.9498568748538 | erot = 2.54085216255828 | epot = -22.9834751642939 | etot = -18.4927661268818 +380000 ekin = 2.65820438237073 | erot = 2.88045867212573 | epot = -22.9984703542083 | etot = -17.4598072997118 +381000 ekin = 2.97084599252829 | erot = 2.18892549461574 | epot = -23.0341895570111 | etot = -17.8744180698671 +382000 ekin = 2.61355176942653 | erot = 2.02938704043227 | epot = -23.00841197151 | etot = -18.3654731616512 +383000 ekin = 2.03830671072154 | erot = 2.50516194855525 | epot = -23.0393965606452 | etot = -18.4959279013684 +384000 ekin = 2.1060608733416 | erot = 2.2184025045895 | epot = -23.0602182522593 | etot = -18.7357548743282 +385000 ekin = 1.89114918519107 | erot = 1.63701051320103 | epot = -23.0834434146806 | etot = -19.5552837162885 +386000 ekin = 1.55124380123707 | erot = 1.36147797265396 | epot = -23.1300518396949 | etot = -20.2173300658039 +387000 ekin = 2.19627825752355 | erot = 1.75751396098972 | epot = -23.1280875332419 | etot = -19.1742953147287 +388000 ekin = 1.96387084539616 | erot = 1.95852585326804 | epot = -23.0327752892415 | etot = -19.1103785905773 +389000 ekin = 2.50801560941705 | erot = 2.32519825784836 | epot = -23.0011464671235 | etot = -18.1679325998581 +390000 ekin = 2.03596866068489 | erot = 1.88295618907177 | epot = -22.8810338311575 | etot = -18.9621089814009 +391000 ekin = 1.8098591016452 | erot = 2.39622167162874 | epot = -22.81955664632 | etot = -18.613475873046 +392000 ekin = 2.17725370142733 | erot = 2.87094426544089 | epot = -22.7839731045438 | etot = -17.7357751376756 +393000 ekin = 2.14224634181997 | erot = 3.17242974303658 | epot = -22.8435025538357 | etot = -17.5288264689792 +394000 ekin = 1.97769550804367 | erot = 2.16375300420729 | epot = -22.8342667825711 | etot = -18.6928182703201 +395000 ekin = 2.03687268736298 | erot = 2.49567469731651 | epot = -22.8892034986303 | etot = -18.3566561139508 +396000 ekin = 2.16189109047463 | erot = 1.95308746486161 | epot = -22.9781386034885 | etot = -18.8631600481523 +397000 ekin = 2.41744222422408 | erot = 1.65310699287476 | epot = -23.0900453292844 | etot = -19.0194961121856 +398000 ekin = 3.58905654436294 | erot = 2.51930256503331 | epot = -23.2070733343384 | etot = -17.0987142249422 +399000 ekin = 2.65051654249497 | erot = 1.78138450529865 | epot = -23.3040478764215 | etot = -18.8721468286279 +400000 ekin = 2.49402752614129 | erot = 2.10290777432183 | epot = -23.3608759462318 | etot = -18.7639406457687 +401000 ekin = 2.04176177605462 | erot = 2.154995213856 | epot = -23.4039603394011 | etot = -19.2072033494905 +402000 ekin = 2.44505875861459 | erot = 2.11318097973378 | epot = -23.3975262709888 | etot = -18.8392865326404 +403000 ekin = 2.54858079745147 | erot = 2.81138206601919 | epot = -23.476064698677 | etot = -18.1161018352063 +404000 ekin = 2.21063952462117 | erot = 2.64710865829565 | epot = -23.574696037266 | etot = -18.7169478543492 +405000 ekin = 2.47328118101332 | erot = 2.40933750599425 | epot = -23.5927917139469 | etot = -18.7101730269393 +406000 ekin = 2.24891173527799 | erot = 2.23777884116047 | epot = -23.6086191890417 | etot = -19.1219286126032 +407000 ekin = 2.0107940045037 | erot = 2.78642832526904 | epot = -23.5246032469978 | etot = -18.727380917225 +408000 ekin = 2.59464051790823 | erot = 2.59123578102097 | epot = -23.4198302602656 | etot = -18.2339539613364 +409000 ekin = 2.37170880608734 | erot = 2.26136902851213 | epot = -23.317258193724 | etot = -18.6841803591245 +410000 ekin = 1.99754661347185 | erot = 1.95523998485755 | epot = -23.2950402043273 | etot = -19.3422536059979 +411000 ekin = 1.8693657058423 | erot = 2.63899492681176 | epot = -23.2490367633041 | etot = -18.74067613065 +412000 ekin = 1.98214047746227 | erot = 2.68315820775202 | epot = -23.1987357483281 | etot = -18.5334370631139 +413000 ekin = 2.39078873487373 | erot = 2.65589562872907 | epot = -23.1435198518627 | etot = -18.0968354882599 +414000 ekin = 2.40821090859775 | erot = 1.75574324408225 | epot = -23.0725048141377 | etot = -18.9085506614577 +415000 ekin = 2.74601981183015 | erot = 2.43675176686816 | epot = -23.1211711904486 | etot = -17.9383996117503 +416000 ekin = 2.08828454200993 | erot = 2.76783506526218 | epot = -23.1383119239965 | etot = -18.2821923167244 +417000 ekin = 2.01455344430628 | erot = 1.95306265456051 | epot = -23.1433633505287 | etot = -19.1757472516619 +418000 ekin = 2.42716528853985 | erot = 2.57642821145486 | epot = -23.127531797131 | etot = -18.1239382971363 +419000 ekin = 3.04095103685797 | erot = 2.58427576972734 | epot = -23.0602279332617 | etot = -17.4350011266764 +420000 ekin = 2.6360746280152 | erot = 2.44478111019393 | epot = -22.982092315172 | etot = -17.9012365769629 +421000 ekin = 2.53019765722915 | erot = 1.78389585255477 | epot = -22.9707435541329 | etot = -18.6566500443489 +422000 ekin = 2.72457425772367 | erot = 1.67768634886349 | epot = -22.9542997027495 | etot = -18.5520390961623 +423000 ekin = 2.11402997037893 | erot = 2.55034580375608 | epot = -22.8263851956497 | etot = -18.1620094215147 +424000 ekin = 1.8895880210325 | erot = 2.31332431343561 | epot = -22.772666888172 | etot = -18.5697545537039 +425000 ekin = 2.3595116370971 | erot = 1.95762380637298 | epot = -22.7752082759346 | etot = -18.4580728324645 +426000 ekin = 2.23706657164627 | erot = 2.60016134755148 | epot = -22.7844114251539 | etot = -17.9471835059562 +427000 ekin = 1.88801598248841 | erot = 2.12415782350886 | epot = -22.9416586386639 | etot = -18.9294848326666 +428000 ekin = 1.92849031333042 | erot = 2.44097902588716 | epot = -23.0611368174399 | etot = -18.6916674782223 +429000 ekin = 1.70536802258415 | erot = 2.14916257389792 | epot = -23.0556586745393 | etot = -19.2011280780572 +430000 ekin = 2.30226095973205 | erot = 2.14689932813604 | epot = -23.0606502516208 | etot = -18.6114899637527 +431000 ekin = 2.45988288454318 | erot = 2.42278380298657 | epot = -23.0729777223881 | etot = -18.1903110348583 +432000 ekin = 2.80869332724974 | erot = 2.19954129490925 | epot = -23.0939746542044 | etot = -18.0857400320454 +433000 ekin = 2.21130556188282 | erot = 1.62882156110628 | epot = -23.1534080352157 | etot = -19.3132809122266 +434000 ekin = 2.60574953870752 | erot = 2.36088790768803 | epot = -23.1901717047879 | etot = -18.2235342583923 +435000 ekin = 2.30377529593091 | erot = 2.53917715731259 | epot = -23.1716983948432 | etot = -18.3287459415997 +436000 ekin = 2.42707603554825 | erot = 2.75234181061924 | epot = -23.2197996577197 | etot = -18.0403818115522 +437000 ekin = 1.65090540276074 | erot = 3.25345231298367 | epot = -23.2216366145388 | etot = -18.3172788987944 +438000 ekin = 1.56145302974407 | erot = 2.60950810563796 | epot = -23.1303770792278 | etot = -18.9594159438458 +439000 ekin = 2.30955439722234 | erot = 1.94011743371103 | epot = -23.1353170794497 | etot = -18.8856452485163 +440000 ekin = 2.53037674867674 | erot = 3.0652704286103 | epot = -23.196858945292 | etot = -17.601211768005 +441000 ekin = 2.80107707952534 | erot = 2.53664155736544 | epot = -23.1712373428919 | etot = -17.8335187060011 +442000 ekin = 2.92536323090713 | erot = 2.88384500930017 | epot = -23.1123001627208 | etot = -17.3030919225135 +443000 ekin = 1.96543935969482 | erot = 1.753449631552 | epot = -23.0380529084377 | etot = -19.3191639171909 +444000 ekin = 2.00309477401363 | erot = 2.23897509587739 | epot = -22.9472103119533 | etot = -18.7051404420623 +445000 ekin = 2.20302071819722 | erot = 2.06928381371828 | epot = -22.7775434364172 | etot = -18.5052389045017 +446000 ekin = 2.43487889302299 | erot = 2.37751556007798 | epot = -22.6838190597697 | etot = -17.8714246066687 +447000 ekin = 2.2620819636031 | erot = 2.41400188145197 | epot = -22.7082516636546 | etot = -18.0321678185995 +448000 ekin = 2.16184472791984 | erot = 1.93539407204278 | epot = -22.8144859493263 | etot = -18.7172471493637 +449000 ekin = 2.21107967973114 | erot = 2.34659682978741 | epot = -22.9059503054159 | etot = -18.3482737958974 +450000 ekin = 2.74677740004439 | erot = 1.97222921372039 | epot = -22.860755926716 | etot = -18.1417493129513 +451000 ekin = 2.2050889378155 | erot = 2.13042736119389 | epot = -22.8862608894796 | etot = -18.5507445904702 +452000 ekin = 2.52760608607095 | erot = 2.34006815636601 | epot = -22.9138111972133 | etot = -18.0461369547763 +453000 ekin = 2.23448825172916 | erot = 1.77834418215733 | epot = -22.8879238301791 | etot = -18.8750913962926 +454000 ekin = 2.4343851915949 | erot = 2.59700848533281 | epot = -22.8184361849036 | etot = -17.7870425079759 +455000 ekin = 2.04195793930991 | erot = 2.79639043747681 | epot = -22.6032980500354 | etot = -17.7649496732487 +456000 ekin = 2.00799933710202 | erot = 2.53653815407518 | epot = -22.4355596266522 | etot = -17.891022135475 +457000 ekin = 2.60426208759883 | erot = 2.46609612876191 | epot = -22.3409120082078 | etot = -17.270553791847 +458000 ekin = 2.01368468059037 | erot = 1.9961381624531 | epot = -22.2549400327205 | etot = -18.2451171896771 +459000 ekin = 1.73688781588865 | erot = 2.48572034306896 | epot = -22.2282088298767 | etot = -18.0056006709191 +460000 ekin = 1.91682575775988 | erot = 2.08308677023944 | epot = -22.2211874714416 | etot = -18.2212749434423 +461000 ekin = 1.54933673126938 | erot = 1.29454502815255 | epot = -22.1945151049368 | etot = -19.3506333455148 +462000 ekin = 2.44160489340629 | erot = 1.34721473707676 | epot = -22.284671307697 | etot = -18.495851677214 +463000 ekin = 2.63165365707667 | erot = 2.08143760128039 | epot = -22.4004513395625 | etot = -17.6873600812055 +464000 ekin = 2.67929276186416 | erot = 3.72563793061087 | epot = -22.5200042545289 | etot = -16.1150735620538 +465000 ekin = 1.94880111369479 | erot = 2.23148844819348 | epot = -22.685554296329 | etot = -18.5052647344407 +466000 ekin = 2.13853049638891 | erot = 2.95056624305957 | epot = -22.7822881705531 | etot = -17.6931914311046 +467000 ekin = 2.46452767169615 | erot = 2.1077848077008 | epot = -22.9485753844866 | etot = -18.3762629050896 +468000 ekin = 1.98589158006998 | erot = 1.62816092182055 | epot = -23.0180008829524 | etot = -19.4039483810618 +469000 ekin = 2.498810820967 | erot = 2.6361546272592 | epot = -23.0547833968841 | etot = -17.9198179486579 +470000 ekin = 2.91491361681313 | erot = 3.19115611298998 | epot = -23.0448741101699 | etot = -16.9388043803668 +471000 ekin = 2.37554627514204 | erot = 1.71739792236247 | epot = -22.9932329645513 | etot = -18.9002887670468 +472000 ekin = 2.18486807923518 | erot = 2.00687069908099 | epot = -22.9563182572702 | etot = -18.764579478954 +473000 ekin = 2.36185345820899 | erot = 2.86259041401023 | epot = -22.9161024426125 | etot = -17.6916585703933 +474000 ekin = 2.17077693495272 | erot = 2.59376596740919 | epot = -22.7894018760352 | etot = -18.0248589736733 +475000 ekin = 2.37844153079293 | erot = 2.01112751381907 | epot = -22.6793191497969 | etot = -18.2897501051849 +476000 ekin = 2.0876367643964 | erot = 2.59647624455221 | epot = -22.6700039875052 | etot = -17.9858909785566 +477000 ekin = 2.52249432714936 | erot = 3.55251934739867 | epot = -22.6424099194916 | etot = -16.5673962449436 +478000 ekin = 2.40424947791157 | erot = 2.7323911725861 | epot = -22.544776325228 | etot = -17.4081356747303 +479000 ekin = 1.27637524434413 | erot = 2.99749792697945 | epot = -22.4994949498981 | etot = -18.2256217785745 +480000 ekin = 1.81374950293817 | erot = 2.14389317135939 | epot = -22.4678405170784 | etot = -18.5101978427809 +481000 ekin = 2.39496774186199 | erot = 3.18299441824521 | epot = -22.4930736763177 | etot = -16.9151115162105 +482000 ekin = 3.21051763720184 | erot = 2.40962326270833 | epot = -22.4479376181304 | etot = -16.8277967182202 +483000 ekin = 3.06081116762377 | erot = 2.49856996934407 | epot = -22.4288948733283 | etot = -16.8695137363604 +484000 ekin = 2.7452293328759 | erot = 2.53012629993099 | epot = -22.483756332919 | etot = -17.2084007001121 +485000 ekin = 3.33103095180521 | erot = 2.42091818181918 | epot = -22.4922555047182 | etot = -16.7403063710938 +486000 ekin = 1.99323479363108 | erot = 1.76127718142275 | epot = -22.5432098594131 | etot = -18.7886978843593 +487000 ekin = 2.64825718911654 | erot = 2.50204426232017 | epot = -22.6407366935241 | etot = -17.4904352420874 +488000 ekin = 1.76385891719471 | erot = 2.64266555173498 | epot = -22.6990728058786 | etot = -18.2925483369489 +489000 ekin = 2.10357630534276 | erot = 2.95613916443127 | epot = -22.7877124402073 | etot = -17.7279969704332 +490000 ekin = 2.33515649128314 | erot = 2.32995416999058 | epot = -22.7920703811403 | etot = -18.1269597198666 +491000 ekin = 2.48752587426647 | erot = 2.58310949760555 | epot = -22.7834811495388 | etot = -17.7128457776668 +492000 ekin = 3.29820665204489 | erot = 2.18682924183924 | epot = -22.7674519489923 | etot = -17.2824160551082 +493000 ekin = 3.40238156707506 | erot = 2.35717041222451 | epot = -22.7149408840448 | etot = -16.9553889047452 +494000 ekin = 3.59348050162499 | erot = 2.23182460532058 | epot = -22.7081682295491 | etot = -16.8828631226035 +495000 ekin = 2.52030309238562 | erot = 2.16229430067423 | epot = -22.6973031832711 | etot = -18.0147057902113 +496000 ekin = 1.96100991422337 | erot = 3.58581695215166 | epot = -22.7342002900882 | etot = -17.1873734237132 +497000 ekin = 2.2228647925968 | erot = 2.49495319949133 | epot = -22.752706201593 | etot = -18.0348882095048 +498000 ekin = 1.71033952564695 | erot = 2.41331591511584 | epot = -22.7131621100867 | etot = -18.589506669324 +499000 ekin = 2.41919864300729 | erot = 2.82349519531821 | epot = -22.7304918052927 | etot = -17.4877979669672 +500000 ekin = 2.76271068346558 | erot = 2.22796445937143 | epot = -22.810945568044 | etot = -17.820270425207 +501000 ekin = 2.97642553987186 | erot = 1.97769778889399 | epot = -22.8306304048616 | etot = -17.8765070760957 +502000 ekin = 2.96175345860856 | erot = 1.80859086419487 | epot = -22.8525538190094 | etot = -18.082209496206 +503000 ekin = 2.51126831088417 | erot = 2.88572311841927 | epot = -22.8673362278446 | etot = -17.4703447985412 +504000 ekin = 2.84611165351303 | erot = 2.67626783872459 | epot = -22.784891957601 | etot = -17.2625124653634 +505000 ekin = 2.96124584448914 | erot = 2.59100575301934 | epot = -22.8251284225258 | etot = -17.2728768250174 +506000 ekin = 2.19858217910528 | erot = 1.97142936872076 | epot = -22.8530995461462 | etot = -18.6830879983201 +507000 ekin = 2.27398115142402 | erot = 2.68837996151517 | epot = -22.8141163798141 | etot = -17.8517552668749 +508000 ekin = 2.64439339973837 | erot = 2.04756467869449 | epot = -22.8146247157345 | etot = -18.1226666373017 +509000 ekin = 2.96023637315629 | erot = 2.90549934754532 | epot = -22.8719625385967 | etot = -17.0062268178951 +510000 ekin = 2.26067558634546 | erot = 2.80864918519521 | epot = -22.9774448292236 | etot = -17.9081200576829 +511000 ekin = 2.88512738978599 | erot = 2.15263877534437 | epot = -23.086672848248 | etot = -18.0489066831176 +512000 ekin = 2.17783748155516 | erot = 2.31389139764186 | epot = -23.1520181882638 | etot = -18.6602893090668 +513000 ekin = 1.69717952556151 | erot = 2.88265468656805 | epot = -23.1640284548407 | etot = -18.5841942427111 +514000 ekin = 1.72432024724117 | erot = 2.32742209152174 | epot = -23.1602225830814 | etot = -19.1084802443185 +515000 ekin = 2.00525337522086 | erot = 1.80102864435032 | epot = -23.1548763180746 | etot = -19.3485942985034 +516000 ekin = 3.04706172157038 | erot = 1.54171785431326 | epot = -23.1202751246552 | etot = -18.5314955487716 +517000 ekin = 2.47323892251936 | erot = 2.10799615007355 | epot = -23.0942246440307 | etot = -18.5129895714378 +518000 ekin = 2.03556879740597 | erot = 2.51531294708502 | epot = -23.01998934344 | etot = -18.4691075989491 +519000 ekin = 1.59255614728459 | erot = 1.63520468579907 | epot = -22.9787913166931 | etot = -19.7510304836094 +520000 ekin = 2.17210761761845 | erot = 1.8975366735392 | epot = -22.9877149955356 | etot = -18.918070704378 +521000 ekin = 1.98466680078867 | erot = 2.09219045542651 | epot = -23.0348541858322 | etot = -18.9579969296171 +522000 ekin = 2.72098469914434 | erot = 2.19565658619456 | epot = -23.1001210576502 | etot = -18.1834797723113 +523000 ekin = 2.26033454380754 | erot = 1.67112114369622 | epot = -23.1475509854345 | etot = -19.2160952979307 +524000 ekin = 2.34603831546138 | erot = 2.1054661011949 | epot = -23.1746761633773 | etot = -18.723171746721 +525000 ekin = 2.13671314300235 | erot = 2.07172081705863 | epot = -23.241177743004 | etot = -19.032743782943 +526000 ekin = 2.50849953901566 | erot = 2.27662230434506 | epot = -23.3179050583979 | etot = -18.5327832150372 +527000 ekin = 3.04322527932213 | erot = 1.8128057083239 | epot = -23.3977373118239 | etot = -18.5417063241779 +528000 ekin = 2.572303182379 | erot = 2.54386055260816 | epot = -23.4208428708383 | etot = -18.3046791358511 +529000 ekin = 2.39361269633634 | erot = 1.91637577362227 | epot = -23.3966015599491 | etot = -19.0866130899905 +530000 ekin = 3.3562937907424 | erot = 3.41683815876463 | epot = -23.2977853851852 | etot = -16.5246534356781 +531000 ekin = 2.52741741752381 | erot = 2.34075342407645 | epot = -23.1721175623278 | etot = -18.3039467207275 +532000 ekin = 2.78397051305127 | erot = 1.78575123294094 | epot = -23.2171711834401 | etot = -18.6474494374479 +533000 ekin = 2.27408274334042 | erot = 2.01427501035043 | epot = -23.2885684059727 | etot = -19.0002106522818 +534000 ekin = 2.54998010491125 | erot = 2.0164545364507 | epot = -23.340767920006 | etot = -18.7743332786441 +535000 ekin = 2.49595662250557 | erot = 2.09586427439366 | epot = -23.3878755759449 | etot = -18.7960546790457 +536000 ekin = 2.47717157546008 | erot = 1.92116873587364 | epot = -23.3847675210095 | etot = -18.9864272096758 +537000 ekin = 1.75235621440219 | erot = 2.11852052216092 | epot = -23.4590860280326 | etot = -19.5882092914695 +538000 ekin = 2.19317209186629 | erot = 2.75191518419657 | epot = -23.5517834707225 | etot = -18.6066961946597 +539000 ekin = 2.16135327665114 | erot = 2.25935011393788 | epot = -23.5718250119029 | etot = -19.1511216213139 +540000 ekin = 2.35701554620647 | erot = 1.6449529057333 | epot = -23.5490867129451 | etot = -19.5471182610054 +541000 ekin = 2.61451212811978 | erot = 2.52550284426682 | epot = -23.5334576350385 | etot = -18.3934426626519 +542000 ekin = 2.78909215024063 | erot = 2.09346850400965 | epot = -23.5754619290989 | etot = -18.6929012748486 +543000 ekin = 2.77024528778678 | erot = 1.84116991183092 | epot = -23.4849560716084 | etot = -18.8735408719907 +544000 ekin = 2.15807529188369 | erot = 1.50139575300257 | epot = -23.4530822422947 | etot = -19.7936111974084 +545000 ekin = 1.72860204886329 | erot = 2.56468335549414 | epot = -23.4524953434144 | etot = -19.159209939057 +546000 ekin = 2.38494138419348 | erot = 1.87772638427254 | epot = -23.4950389557033 | etot = -19.2323711872372 +547000 ekin = 2.44871634556835 | erot = 2.44464466893214 | epot = -23.544915775382 | etot = -18.6515547608815 +548000 ekin = 2.36962922994878 | erot = 2.40235228488721 | epot = -23.5548428056052 | etot = -18.7828612907692 +549000 ekin = 2.57958168249614 | erot = 2.04930779813674 | epot = -23.5565149978683 | etot = -18.9276255172355 +550000 ekin = 1.9793136647427 | erot = 1.85207468704394 | epot = -23.5614067919063 | etot = -19.7300184401196 +551000 ekin = 2.4121774327081 | erot = 2.0348936886299 | epot = -23.5115216908382 | etot = -19.0644505695002 +552000 ekin = 2.6621149390197 | erot = 1.41279265378133 | epot = -23.3450678435402 | etot = -19.2701602507391 +553000 ekin = 1.76359346131444 | erot = 2.63019210822711 | epot = -23.1435570943958 | etot = -18.7497715248542 +554000 ekin = 2.29840754300073 | erot = 2.34424452982823 | epot = -23.1114395278817 | etot = -18.4687874550527 +555000 ekin = 3.29672420152566 | erot = 1.64146930698359 | epot = -23.0891292168918 | etot = -18.1509357083825 +556000 ekin = 2.92076699655596 | erot = 2.59602967895818 | epot = -23.0268314200472 | etot = -17.5100347445331 +557000 ekin = 2.90322014804994 | erot = 3.16052668894921 | epot = -23.0146480567181 | etot = -16.950901219719 +558000 ekin = 2.78018761002222 | erot = 2.59826947006759 | epot = -22.7877399275349 | etot = -17.4092828474451 +559000 ekin = 2.48661596771862 | erot = 3.22596665511856 | epot = -22.8226574327834 | etot = -17.1100748099462 +560000 ekin = 2.34942852601698 | erot = 2.32773162877396 | epot = -22.8255608134696 | etot = -18.1484006586786 +561000 ekin = 2.0520192544917 | erot = 2.90306975046936 | epot = -22.8488516051139 | etot = -17.8937626001529 +562000 ekin = 2.18821919117372 | erot = 3.66499439159819 | epot = -22.7618817506902 | etot = -16.9086681679183 +563000 ekin = 3.11505518852414 | erot = 2.28057725990564 | epot = -22.791430640287 | etot = -17.3957981918572 +564000 ekin = 2.45343120006931 | erot = 2.36321638506708 | epot = -22.75807077839 | etot = -17.9414231932536 +565000 ekin = 2.77835835502221 | erot = 2.07073547186409 | epot = -22.7486053888412 | etot = -17.8995115619549 +566000 ekin = 2.43655641927934 | erot = 2.19832280178868 | epot = -22.7227654505166 | etot = -18.0878862294486 +567000 ekin = 2.71233133108494 | erot = 2.01281091173405 | epot = -22.8839744455115 | etot = -18.1588322026925 +568000 ekin = 3.12450796157708 | erot = 1.93520150351061 | epot = -22.9625972279254 | etot = -17.9028877628377 +569000 ekin = 3.72714267701977 | erot = 2.06562452789051 | epot = -22.9814174117752 | etot = -17.1886502068649 +570000 ekin = 2.68808623045676 | erot = 2.36042122391805 | epot = -22.998959026692 | etot = -17.9504515723172 +571000 ekin = 1.97223467321356 | erot = 2.85558181274648 | epot = -22.9369001315648 | etot = -18.1090836456047 +572000 ekin = 2.4182049732123 | erot = 2.40910077907643 | epot = -22.934930836907 | etot = -18.1076250846182 +573000 ekin = 1.76702714285012 | erot = 2.31739567602694 | epot = -22.9768902017483 | etot = -18.8924673828712 +574000 ekin = 2.08740259214111 | erot = 2.59288012722136 | epot = -23.0518321557917 | etot = -18.3715494364293 +575000 ekin = 2.34020490338786 | erot = 2.78500973557001 | epot = -23.106579446946 | etot = -17.9813648079881 +576000 ekin = 2.15506609467459 | erot = 3.3045287538029 | epot = -23.1521162771299 | etot = -17.6925214286524 +577000 ekin = 2.45698150895878 | erot = 2.31876672704204 | epot = -23.1781917242715 | etot = -18.4024434882707 +578000 ekin = 2.59353106592521 | erot = 2.33790294336519 | epot = -23.2101395643707 | etot = -18.2787055550803 +579000 ekin = 2.58102015460712 | erot = 1.71748063175117 | epot = -23.1865014452815 | etot = -18.8880006589232 +580000 ekin = 2.30361750578347 | erot = 2.87410564379621 | epot = -23.2045008793077 | etot = -18.026777729728 +581000 ekin = 2.45915247103344 | erot = 2.59640238490727 | epot = -23.1882783600354 | etot = -18.1327235040947 +582000 ekin = 2.33801590725494 | erot = 3.19256035650617 | epot = -23.2501410058056 | etot = -17.7195647420445 +583000 ekin = 1.95982078382855 | erot = 2.81944051586213 | epot = -23.4085593869414 | etot = -18.6292980872508 +584000 ekin = 2.00358327245437 | erot = 1.7126727026301 | epot = -23.4960310960901 | etot = -19.7797751210056 +585000 ekin = 2.28859150562676 | erot = 2.06309046911262 | epot = -23.5306230166998 | etot = -19.1789410419604 +586000 ekin = 2.21858454582016 | erot = 1.97776854350186 | epot = -23.4873397268816 | etot = -19.2909866375596 +587000 ekin = 3.70065233550663 | erot = 1.82187748311298 | epot = -23.4652388428899 | etot = -17.9427090242702 +588000 ekin = 3.49447328534893 | erot = 2.31981981591506 | epot = -23.3985567739262 | etot = -17.5842636726622 +589000 ekin = 2.66144502802388 | erot = 3.02756546370717 | epot = -23.2783756079917 | etot = -17.5893651162607 +590000 ekin = 1.52141257336428 | erot = 2.09874614600563 | epot = -23.1290158071881 | etot = -19.5088570878182 +591000 ekin = 1.82897193042274 | erot = 1.75592223095374 | epot = -23.0622736076073 | etot = -19.4773794462309 +592000 ekin = 2.49491276892191 | erot = 2.5482988197852 | epot = -23.054885494985 | etot = -18.0116739062779 +593000 ekin = 2.36845716276159 | erot = 1.78503341410575 | epot = -23.005264310194 | etot = -18.8517737333267 +594000 ekin = 2.07907010887474 | erot = 2.14563658430187 | epot = -22.9611396232755 | etot = -18.7364329300989 +595000 ekin = 2.62736231723874 | erot = 2.0397582574453 | epot = -22.9495489717352 | etot = -18.2824283970512 +596000 ekin = 2.58985967531625 | erot = 2.12449830164849 | epot = -22.9908505579803 | etot = -18.2764925810155 +597000 ekin = 3.02540042664856 | erot = 3.14256707367048 | epot = -22.9740991012936 | etot = -16.8061316009746 +598000 ekin = 3.44397104083287 | erot = 2.8605790839857 | epot = -23.0035411551228 | etot = -16.6989910303042 +599000 ekin = 2.13932500926498 | erot = 3.49187029024979 | epot = -22.9657391359988 | etot = -17.334543836484 +600000 ekin = 2.19758597945326 | erot = 2.49610822362376 | epot = -22.9452235009931 | etot = -18.2515292979161 +601000 ekin = 2.80918982916752 | erot = 2.81768433603376 | epot = -22.8970508934525 | etot = -17.2701767282513 +602000 ekin = 2.30031523379463 | erot = 2.40907304500534 | epot = -22.8523950981499 | etot = -18.1430068193499 +603000 ekin = 1.91335501396421 | erot = 1.99518053980753 | epot = -22.7884152302358 | etot = -18.879879676464 +604000 ekin = 2.5976715095492 | erot = 3.14351403383687 | epot = -22.7430641975849 | etot = -17.0018786541988 +605000 ekin = 2.63203298717972 | erot = 2.07906613894389 | epot = -22.7307949909783 | etot = -18.0196958648547 +606000 ekin = 2.94678399289781 | erot = 2.03982213630799 | epot = -22.6555302524726 | etot = -17.6689241232668 +607000 ekin = 2.85272606479019 | erot = 2.36693467257681 | epot = -22.6318548820144 | etot = -17.4121941446474 +608000 ekin = 3.6642968125636 | erot = 2.46706737589234 | epot = -22.5724662590778 | etot = -16.4411020706219 +609000 ekin = 2.69343886620625 | erot = 2.25873504143679 | epot = -22.6007364465805 | etot = -17.6485625389374 +610000 ekin = 2.99904616523658 | erot = 2.13621966615343 | epot = -22.5973658485054 | etot = -17.4621000171154 +611000 ekin = 3.86832985948944 | erot = 2.12096644577641 | epot = -22.5702925425382 | etot = -16.5809962372724 +612000 ekin = 2.88515301824618 | erot = 2.45910554524357 | epot = -22.4848584522585 | etot = -17.1405998887688 +613000 ekin = 2.9367425327116 | erot = 2.14436169371533 | epot = -22.465526703267 | etot = -17.3844224768401 +614000 ekin = 2.79116462876301 | erot = 2.024409539648 | epot = -22.5207406301148 | etot = -17.7051664617038 +615000 ekin = 2.29338048298908 | erot = 2.38828872470982 | epot = -22.6082782403584 | etot = -17.9266090326595 +616000 ekin = 1.78195169789474 | erot = 2.45334803626968 | epot = -22.6887534547644 | etot = -18.4534537206 +617000 ekin = 2.57505808534158 | erot = 2.55345758187858 | epot = -22.701463839496 | etot = -17.5729481722758 +618000 ekin = 2.29561379442387 | erot = 2.68043259355499 | epot = -22.629958627306 | etot = -17.6539122393272 +619000 ekin = 1.94323313590202 | erot = 2.00964911157699 | epot = -22.56819110474 | etot = -18.6153088572609 +620000 ekin = 2.92263589097657 | erot = 2.15657756066215 | epot = -22.6264664894927 | etot = -17.547253037854 +621000 ekin = 2.90437881656455 | erot = 1.70649555848315 | epot = -22.665419447573 | etot = -18.0545450725253 +622000 ekin = 2.03426149564846 | erot = 2.51826459248401 | epot = -22.6086250578043 | etot = -18.0560989696718 +623000 ekin = 1.98348786592096 | erot = 3.08484972830227 | epot = -22.6234743341759 | etot = -17.5551367399527 +624000 ekin = 2.08463083558977 | erot = 2.64004606903047 | epot = -22.6266529328942 | etot = -17.901976028274 +625000 ekin = 2.52963490334089 | erot = 2.37033264022622 | epot = -22.6750436783156 | etot = -17.7750761347485 +626000 ekin = 2.73147680333726 | erot = 2.07051651598004 | epot = -22.7272383647964 | etot = -17.9252450454791 +627000 ekin = 2.23447399123207 | erot = 2.35288557052269 | epot = -22.7136740507756 | etot = -18.1263144890208 +628000 ekin = 2.28933754695897 | erot = 2.29676268895054 | epot = -22.6176528573237 | etot = -18.0315526214142 +629000 ekin = 2.5355466362136 | erot = 1.92082543033528 | epot = -22.5693331526924 | etot = -18.1129610861435 +630000 ekin = 3.11700824717166 | erot = 2.51611049765935 | epot = -22.5144695759915 | etot = -16.8813508311605 +631000 ekin = 2.38844807455604 | erot = 3.31601650504458 | epot = -22.5190998334878 | etot = -16.8146352538871 +632000 ekin = 2.59939587493746 | erot = 2.51496212358955 | epot = -22.4711049664696 | etot = -17.3567469679426 +633000 ekin = 2.45338619933597 | erot = 1.89874016257143 | epot = -22.4394257686937 | etot = -18.0872994067863 +634000 ekin = 2.23819111967047 | erot = 1.98305652730466 | epot = -22.3433365860708 | etot = -18.1220889390957 +635000 ekin = 2.22438000857702 | erot = 1.95893208021227 | epot = -22.2877959440852 | etot = -18.1044838552959 +636000 ekin = 2.26938644192167 | erot = 2.77816773779856 | epot = -22.304696935737 | etot = -17.2571427560168 +637000 ekin = 1.97799147515645 | erot = 2.59610837639352 | epot = -22.3353238115758 | etot = -17.7612239600258 +638000 ekin = 2.54901279963355 | erot = 3.14232301833368 | epot = -22.3113570318407 | etot = -16.6200212138734 +639000 ekin = 2.38194254982011 | erot = 2.49468098011844 | epot = -22.2696251856514 | etot = -17.3930016557128 +640000 ekin = 2.07438054408915 | erot = 2.20336226777045 | epot = -22.1673693230788 | etot = -17.8896265112192 +641000 ekin = 2.49150296422893 | erot = 3.53882164550033 | epot = -22.047323387435 | etot = -16.0169987777057 +642000 ekin = 3.37964058409635 | erot = 2.18458831029801 | epot = -21.9324522713976 | etot = -16.3682233770032 +643000 ekin = 2.80862431007863 | erot = 2.40815089193716 | epot = -21.8726014240441 | etot = -16.6558262220283 +644000 ekin = 2.952235016065 | erot = 1.92776262379328 | epot = -21.826057423183 | etot = -16.9460597833247 +645000 ekin = 4.10488984334312 | erot = 1.89062109330214 | epot = -21.7981661301139 | etot = -15.8026551934687 +646000 ekin = 2.50234872105284 | erot = 2.00205075040523 | epot = -21.7221642434957 | etot = -17.2177647720377 +647000 ekin = 2.52267281239589 | erot = 2.19481558810105 | epot = -21.7438885460027 | etot = -17.0264001455058 +648000 ekin = 2.99344241657584 | erot = 2.11139263207284 | epot = -21.7373240000025 | etot = -16.6324889513538 +649000 ekin = 2.55027365085816 | erot = 3.20350991793738 | epot = -21.7192481424448 | etot = -15.9654645736493 +650000 ekin = 3.75163896052813 | erot = 2.44189212282279 | epot = -21.6756681314987 | etot = -15.4821370481478 +651000 ekin = 3.29740056237165 | erot = 2.36780448747275 | epot = -21.5372361691658 | etot = -15.8720311193214 +652000 ekin = 2.54645886055823 | erot = 2.99097829596978 | epot = -21.4549655298412 | etot = -15.9175283733132 +653000 ekin = 2.88682688109756 | erot = 2.53633970608342 | epot = -21.4696471597398 | etot = -16.0464805725588 +654000 ekin = 2.28614085804932 | erot = 2.12026601708473 | epot = -21.5642684321318 | etot = -17.1578615569978 +655000 ekin = 2.20709609517087 | erot = 2.10729950549551 | epot = -21.5349466292622 | etot = -17.2205510285959 +656000 ekin = 2.40310876229413 | erot = 2.09663823500903 | epot = -21.5631924595209 | etot = -17.0634454622178 +657000 ekin = 2.7886551346751 | erot = 2.19608839827219 | epot = -21.794507747247 | etot = -16.8097642142998 +658000 ekin = 3.1025713807162 | erot = 2.59154293692773 | epot = -21.96675599421 | etot = -16.2726416765661 +659000 ekin = 2.88891106020275 | erot = 3.47010878893494 | epot = -22.0542552611187 | etot = -15.695235411981 +660000 ekin = 2.90074521854052 | erot = 1.62850743298554 | epot = -22.1003034196589 | etot = -17.5710507681328 +661000 ekin = 3.26666543815737 | erot = 1.86223225384175 | epot = -22.202664217118 | etot = -17.0737665251189 +662000 ekin = 3.1558491019044 | erot = 2.16868634291728 | epot = -22.3049478747805 | etot = -16.9804124299588 +663000 ekin = 1.94349853674083 | erot = 2.45687952722591 | epot = -22.3908978754178 | etot = -17.990519811451 +664000 ekin = 1.45445820960401 | erot = 1.37641815749115 | epot = -22.5088813854798 | etot = -19.6780050183846 +665000 ekin = 1.57568561901953 | erot = 2.30379312359823 | epot = -22.5957949572927 | etot = -18.7163162146749 +666000 ekin = 2.46162449261636 | erot = 1.76978614573263 | epot = -22.7431602236664 | etot = -18.5117495853174 +667000 ekin = 2.82410423268351 | erot = 2.3383666365949 | epot = -22.9350563238978 | etot = -17.7725854546194 +668000 ekin = 2.73717686116191 | erot = 3.18779777915035 | epot = -23.0188768131827 | etot = -17.0939021728704 +669000 ekin = 3.41035672635339 | erot = 2.45479601777612 | epot = -23.0718232403886 | etot = -17.2066704962591 +670000 ekin = 2.54649164859505 | erot = 1.99520979169172 | epot = -23.0246775830826 | etot = -18.4829761427959 +671000 ekin = 2.3802025684166 | erot = 3.00742736998541 | epot = -23.0023479116088 | etot = -17.6147179732068 +672000 ekin = 3.0126952152146 | erot = 2.55297219144565 | epot = -22.9947723733502 | etot = -17.4291049666899 +673000 ekin = 3.39486270740071 | erot = 2.3808700262033 | epot = -22.9033457919095 | etot = -17.1276130583054 +674000 ekin = 3.13698489626099 | erot = 2.10609113054063 | epot = -22.8089270617647 | etot = -17.5658510349631 +675000 ekin = 2.32294130821675 | erot = 1.5285851482073 | epot = -22.6840603385672 | etot = -18.8325338821432 +676000 ekin = 2.43564726401376 | erot = 2.26860623636408 | epot = -22.6133446272028 | etot = -17.909091126825 +677000 ekin = 2.75162757613842 | erot = 1.94219014743457 | epot = -22.7039380847023 | etot = -18.0101203611293 +678000 ekin = 2.86321973687601 | erot = 1.66387788364136 | epot = -22.7223510604726 | etot = -18.1952534399553 +679000 ekin = 2.35079208772869 | erot = 2.70386328048641 | epot = -22.7977445343495 | etot = -17.7430891661344 +680000 ekin = 2.48449675729004 | erot = 2.90645575582477 | epot = -22.8559375688936 | etot = -17.4649850557788 +681000 ekin = 1.91581136662333 | erot = 2.58179603882022 | epot = -22.7891325966099 | etot = -18.2915251911664 +682000 ekin = 2.10466427353705 | erot = 2.69470735868807 | epot = -22.6959043279182 | etot = -17.896532695693 +683000 ekin = 2.34504535409021 | erot = 2.11592035700791 | epot = -22.5718670441909 | etot = -18.1109013330928 +684000 ekin = 2.87198876498958 | erot = 2.65732173958706 | epot = -22.4986977268025 | etot = -16.9693872222258 +685000 ekin = 3.03375238110975 | erot = 2.18190577381518 | epot = -22.4634189289575 | etot = -17.2477607740326 +686000 ekin = 2.46248931777656 | erot = 2.43025710170918 | epot = -22.4079029677658 | etot = -17.5151565482801 +687000 ekin = 2.74662486817896 | erot = 1.79609152562411 | epot = -22.3360381567114 | etot = -17.7933217629083 +688000 ekin = 1.81703718003042 | erot = 2.06511603415635 | epot = -22.3083758541198 | etot = -18.426222639933 +689000 ekin = 2.84202633430564 | erot = 1.92033962884777 | epot = -22.3752571185822 | etot = -17.6128911554288 +690000 ekin = 2.07525448405017 | erot = 2.46342632176817 | epot = -22.4633535431152 | etot = -17.9246727372969 +691000 ekin = 2.12558517800138 | erot = 2.52961097164 | epot = -22.483426266766 | etot = -17.8282301171246 +692000 ekin = 2.86720433292881 | erot = 2.65102150657025 | epot = -22.4003374064863 | etot = -16.8821115669873 +693000 ekin = 2.30143055084864 | erot = 2.52290946383361 | epot = -22.2859681228792 | etot = -17.4616281081969 +694000 ekin = 2.88400701080875 | erot = 2.34320802755437 | epot = -22.206318584282 | etot = -16.9791035459189 +695000 ekin = 2.93184722112895 | erot = 2.22933507376834 | epot = -22.2348177906806 | etot = -17.0736354957833 +696000 ekin = 2.63173546326796 | erot = 2.34275369570833 | epot = -22.274597219839 | etot = -17.3001080608627 +697000 ekin = 1.87084079501972 | erot = 1.78050094908734 | epot = -22.2730387150935 | etot = -18.6216969709865 +698000 ekin = 2.19791428580687 | erot = 2.82883581756349 | epot = -22.2819378523405 | etot = -17.2551877489701 +699000 ekin = 2.34279295545267 | erot = 2.07514436344563 | epot = -22.2061425261575 | etot = -17.7882052072592 +700000 ekin = 2.576803119019 | erot = 2.32167543064962 | epot = -22.1658685747825 | etot = -17.2673900251139 +701000 ekin = 2.9943865807539 | erot = 1.89982533986206 | epot = -22.2191193266439 | etot = -17.324907406028 +702000 ekin = 2.68548464757459 | erot = 2.65050744453208 | epot = -22.2547415922757 | etot = -16.918749500169 +703000 ekin = 2.01996957402024 | erot = 2.04032822241737 | epot = -22.3253693056515 | etot = -18.2650715092139 +704000 ekin = 1.58871069317829 | erot = 1.64014270467762 | epot = -22.3617232281452 | etot = -19.1328698302893 +705000 ekin = 2.3089415754982 | erot = 1.90252913035993 | epot = -22.4307958564623 | etot = -18.2193251506042 +706000 ekin = 2.61729186445574 | erot = 3.21879868039103 | epot = -22.5603358780911 | etot = -16.7242453332443 +707000 ekin = 2.60797107906866 | erot = 2.31455039977396 | epot = -22.7102471053997 | etot = -17.7877256265571 +708000 ekin = 1.81633850341999 | erot = 2.3482257566942 | epot = -22.841408787855 | etot = -18.6768445277408 +709000 ekin = 1.83541322105378 | erot = 2.51792380003796 | epot = -23.0137235815795 | etot = -18.6603865604878 +710000 ekin = 2.2142058326246 | erot = 1.92378721690473 | epot = -23.1433453130909 | etot = -19.0053522635615 +711000 ekin = 2.06744054454467 | erot = 2.3981170935319 | epot = -23.1532717948855 | etot = -18.687714156809 +712000 ekin = 2.1727947270635 | erot = 1.75362175342097 | epot = -23.0479262273955 | etot = -19.121509746911 +713000 ekin = 2.87118830138474 | erot = 1.54943993787555 | epot = -22.8430575230906 | etot = -18.4224292838303 +714000 ekin = 2.0107946674397 | erot = 1.87510988392751 | epot = -22.9212969433221 | etot = -19.0353923919549 +715000 ekin = 2.4992182958927 | erot = 1.91934008289236 | epot = -22.9679126658062 | etot = -18.5493542870211 +716000 ekin = 2.94666510633353 | erot = 2.18714442405523 | epot = -23.033997097429 | etot = -17.9001875670402 +717000 ekin = 3.07404079722085 | erot = 2.46628262765133 | epot = -23.1869721551174 | etot = -17.6466487302452 +718000 ekin = 3.47060078371109 | erot = 2.28206620506093 | epot = -23.2524492340768 | etot = -17.4997822453048 +719000 ekin = 4.08343792096552 | erot = 3.10429377075217 | epot = -23.2448292181926 | etot = -16.0570975264749 +720000 ekin = 2.52774819763971 | erot = 1.92867508904585 | epot = -23.1435084559682 | etot = -18.6870851692826 +721000 ekin = 2.58294244811584 | erot = 2.0383053178033 | epot = -23.0601633758883 | etot = -18.4389156099691 +722000 ekin = 1.9445888545086 | erot = 2.32008660802523 | epot = -22.9811929404572 | etot = -18.7165174779234 +723000 ekin = 2.41998340576259 | erot = 2.12369728979369 | epot = -23.0570939793876 | etot = -18.5134132838314 +724000 ekin = 1.90406371300861 | erot = 1.97533505769876 | epot = -23.1267629042383 | etot = -19.247364133531 +725000 ekin = 2.14287056473422 | erot = 2.79289687450022 | epot = -23.1695632046138 | etot = -18.2337957653794 +726000 ekin = 2.26423317099721 | erot = 2.55343019202652 | epot = -23.2432909083709 | etot = -18.4256275453472 +727000 ekin = 1.69816397656716 | erot = 2.64011919415556 | epot = -23.298837689321 | etot = -18.9605545185982 +728000 ekin = 2.23000862561934 | erot = 3.58521470578671 | epot = -23.3528245832467 | etot = -17.5376012518407 +729000 ekin = 2.70076566380343 | erot = 1.73367306410751 | epot = -23.3971276122796 | etot = -18.9626888843686 +730000 ekin = 2.54818673802759 | erot = 2.77394958410256 | epot = -23.3988686964744 | etot = -18.0767323743443 +731000 ekin = 2.69782550956093 | erot = 2.04855826523075 | epot = -23.4310969813891 | etot = -18.6847132065974 +732000 ekin = 2.79613002753752 | erot = 1.87867430486715 | epot = -23.4885161441653 | etot = -18.8137118117607 +733000 ekin = 2.20346728125046 | erot = 2.64365594749975 | epot = -23.5261309431819 | etot = -18.6790077144317 +734000 ekin = 1.69780111261443 | erot = 2.30917909560787 | epot = -23.5188046470475 | etot = -19.5118244388252 +735000 ekin = 2.18402736165936 | erot = 2.72051620230871 | epot = -23.4712689506938 | etot = -18.5667253867257 +736000 ekin = 2.26138696009404 | erot = 1.17083930058803 | epot = -23.4348107178754 | etot = -20.0025844571934 +737000 ekin = 2.22219419044796 | erot = 3.14114682990362 | epot = -23.3869288757725 | etot = -18.0235878554209 +738000 ekin = 1.75464981631084 | erot = 2.28485941478058 | epot = -23.2709893028052 | etot = -19.2314800717138 +739000 ekin = 1.41806378584362 | erot = 2.16714034112821 | epot = -23.2213775300889 | etot = -19.636173403117 +740000 ekin = 1.90901017596351 | erot = 2.27102763422491 | epot = -23.1829198366046 | etot = -19.0028820264162 +741000 ekin = 1.9930994487751 | erot = 2.73523269523399 | epot = -23.1169670577824 | etot = -18.3886349137733 +742000 ekin = 1.99876411117685 | erot = 1.89882876917754 | epot = -23.0300825800851 | etot = -19.1324896997307 +743000 ekin = 1.96472814667687 | erot = 2.79504722629174 | epot = -22.8990488521609 | etot = -18.1392734791923 +744000 ekin = 2.02442646092311 | erot = 2.35044838626024 | epot = -22.8186526150799 | etot = -18.4437777678966 +745000 ekin = 1.65344231988822 | erot = 1.87919095141018 | epot = -22.7624827109091 | etot = -19.2298494396107 +746000 ekin = 2.1034668185472 | erot = 2.03078530569663 | epot = -22.743454277698 | etot = -18.6092021534542 +747000 ekin = 3.06690414848489 | erot = 1.6754029786949 | epot = -22.7625979159322 | etot = -18.0202907887524 +748000 ekin = 3.06965414483401 | erot = 1.86014593098643 | epot = -22.8118567150739 | etot = -17.8820566392535 +749000 ekin = 2.53718696167217 | erot = 2.02710579059033 | epot = -22.8431046011969 | etot = -18.2788118489344 +750000 ekin = 2.75657354808099 | erot = 2.34953156046291 | epot = -22.9548205390759 | etot = -17.848715430532 +751000 ekin = 2.52290020835147 | erot = 2.34873763599977 | epot = -23.0238691402084 | etot = -18.1522312958572 +752000 ekin = 2.47222247869325 | erot = 1.68679846444683 | epot = -22.9958559112491 | etot = -18.8368349681091 +753000 ekin = 2.48263277172423 | erot = 1.54669382815742 | epot = -23.0858212396418 | etot = -19.0564946397602 +754000 ekin = 2.54806257410878 | erot = 2.26636466676163 | epot = -23.1896472696842 | etot = -18.3752200288138 +755000 ekin = 1.53168409517921 | erot = 2.22665478278013 | epot = -23.2059118234918 | etot = -19.4475729455324 +756000 ekin = 2.10751715527953 | erot = 2.40525774326678 | epot = -23.114150245375 | etot = -18.6013753468287 +757000 ekin = 2.93395895491028 | erot = 2.05821177584909 | epot = -23.0783355599275 | etot = -18.0861648291682 +758000 ekin = 2.38307945406232 | erot = 2.50598165375058 | epot = -22.9691152621287 | etot = -18.0800541543158 +759000 ekin = 2.60292884338835 | erot = 2.36916677072548 | epot = -22.7987274767845 | etot = -17.8266318626707 +760000 ekin = 3.2284318196987 | erot = 2.73822716520638 | epot = -22.6756147646272 | etot = -16.7089557797221 +761000 ekin = 3.41868727786494 | erot = 1.68975765213408 | epot = -22.5638952547581 | etot = -17.4554503247591 +762000 ekin = 3.43033946346107 | erot = 2.5283975140253 | epot = -22.3549032489322 | etot = -16.3961662714458 +763000 ekin = 2.65773094814485 | erot = 1.83975133975562 | epot = -22.234833339183 | etot = -17.7373510512825 +764000 ekin = 2.3815484472129 | erot = 2.70684992442147 | epot = -22.0890752688231 | etot = -17.0006768971887 +765000 ekin = 2.23212803588897 | erot = 1.94868597739427 | epot = -21.9918715237933 | etot = -17.81105751051 +766000 ekin = 2.49097891886066 | erot = 1.96764603993156 | epot = -21.8443436680801 | etot = -17.3857187092879 +767000 ekin = 2.3457921497675 | erot = 2.64636009163513 | epot = -21.7634962034012 | etot = -16.7713439619986 +768000 ekin = 1.87671147825106 | erot = 2.05549869178485 | epot = -21.7324638416528 | etot = -17.8002536716169 +769000 ekin = 3.05058687860239 | erot = 2.66104171022372 | epot = -21.66792195987 | etot = -15.9562933710439 +770000 ekin = 2.44115683640633 | erot = 1.97554932479751 | epot = -21.6448820664751 | etot = -17.2281759052712 +771000 ekin = 2.23687464004429 | erot = 2.55040970708789 | epot = -21.5811924169692 | etot = -16.793908069837 +772000 ekin = 2.76529680592008 | erot = 1.97873499811185 | epot = -21.6543448952384 | etot = -16.9103130912064 +773000 ekin = 2.14632888240094 | erot = 2.41330587525514 | epot = -21.7728828090228 | etot = -17.2132480513667 +774000 ekin = 2.19848545803079 | erot = 1.9765131024719 | epot = -21.8398858604883 | etot = -17.6648872999856 +775000 ekin = 2.52300137989083 | erot = 2.80935365273515 | epot = -22.0219985274259 | etot = -16.6896434947999 +776000 ekin = 3.15842485269274 | erot = 2.47066157093645 | epot = -22.183029096161 | etot = -16.5539426725319 +777000 ekin = 1.91784338934576 | erot = 1.76045300517081 | epot = -22.2259652888115 | etot = -18.547668894295 +778000 ekin = 2.93738066043324 | erot = 2.29457842490289 | epot = -22.2339481852394 | etot = -17.0019890999032 +779000 ekin = 3.09847206114319 | erot = 2.0455771700605 | epot = -22.240438366259 | etot = -17.0963891350553 +780000 ekin = 2.86127568397807 | erot = 3.12055135138658 | epot = -22.1865692766137 | etot = -16.204742241249 +781000 ekin = 2.36069914420785 | erot = 3.53186431088487 | epot = -22.1210563364352 | etot = -16.2284928813425 +782000 ekin = 2.31592690319261 | erot = 2.85730598644035 | epot = -22.0302855151548 | etot = -16.8570526255218 +783000 ekin = 1.86647729944746 | erot = 3.03450246093099 | epot = -21.886014367949 | etot = -16.9850346075705 +784000 ekin = 2.04055627573201 | erot = 2.26047908607293 | epot = -21.7534271639393 | etot = -17.4523918021343 +785000 ekin = 2.02248469828703 | erot = 2.13950421850547 | epot = -21.6318967501918 | etot = -17.4699078333993 +786000 ekin = 2.34211746551602 | erot = 2.34838133643265 | epot = -21.5890308210084 | etot = -16.8985320190598 +787000 ekin = 2.74971447554938 | erot = 2.24123553296042 | epot = -21.5192132515563 | etot = -16.5282632430465 +788000 ekin = 2.14142056672039 | erot = 2.27008574684965 | epot = -21.4982362621714 | etot = -17.0867299486013 +789000 ekin = 1.98580913341303 | erot = 2.00702444041791 | epot = -21.5235331659838 | etot = -17.5306995921529 +790000 ekin = 1.68578263083924 | erot = 1.43485602862151 | epot = -21.6440081593601 | etot = -18.5233694998993 +791000 ekin = 2.13583938840528 | erot = 2.5373009545894 | epot = -21.7916440698418 | etot = -17.1185037268471 +792000 ekin = 1.71937483898028 | erot = 2.19563804216011 | epot = -21.8794946709408 | etot = -17.9644817898004 +793000 ekin = 3.15868943755338 | erot = 1.94575875708421 | epot = -22.0398145404617 | etot = -16.9353663458242 +794000 ekin = 2.45478602538954 | erot = 3.00825554959563 | epot = -22.0843165283013 | etot = -16.6212749533161 +795000 ekin = 2.87760320917193 | erot = 3.06920266633565 | epot = -22.1595628991904 | etot = -16.2127570236829 +796000 ekin = 2.29816690595058 | erot = 1.61510864654315 | epot = -22.1869705548184 | etot = -18.2736950023247 +797000 ekin = 2.1901525606721 | erot = 3.65734446008353 | epot = -22.1432608090644 | etot = -16.2957637883088 +798000 ekin = 2.12018787925578 | erot = 2.92822258455555 | epot = -22.1311312789224 | etot = -17.0827208151111 +799000 ekin = 2.49416140154829 | erot = 2.73328283280216 | epot = -22.0825726051882 | etot = -16.8551283708378 +800000 ekin = 2.18932007838552 | erot = 2.97640731559393 | epot = -21.979362152191 | etot = -16.8136347582115 +801000 ekin = 2.58827112124838 | erot = 2.7440442483726 | epot = -21.9108490336924 | etot = -16.5785336640714 +802000 ekin = 3.07870342348167 | erot = 2.87961505564287 | epot = -21.822560433681 | etot = -15.8642419545565 +803000 ekin = 2.2398624368064 | erot = 2.50525058807596 | epot = -21.72759408181 | etot = -16.9824810569277 +804000 ekin = 2.91885860068426 | erot = 1.57889040451428 | epot = -21.6896376725624 | etot = -17.1918886673638 +805000 ekin = 2.68277363980193 | erot = 3.05527868915738 | epot = -21.6710764398127 | etot = -15.9330241108534 +806000 ekin = 2.77769607049014 | erot = 2.1888727690908 | epot = -21.6314833902337 | etot = -16.6649145506527 +807000 ekin = 2.12673239079668 | erot = 2.86003407600806 | epot = -21.7295924017744 | etot = -16.7428259349697 +808000 ekin = 1.89599614774678 | erot = 2.29237053227662 | epot = -21.7511361510417 | etot = -17.5627694710183 +809000 ekin = 1.96405066221971 | erot = 1.92110393348368 | epot = -21.7075506883706 | etot = -17.8223960926672 +810000 ekin = 2.01518137594275 | erot = 2.60119247286596 | epot = -21.6788385874729 | etot = -17.0624647386642 +811000 ekin = 2.31084800889289 | erot = 1.75270367309064 | epot = -21.6837819033719 | etot = -17.6202302213883 +812000 ekin = 2.5770103100209 | erot = 2.34932304073588 | epot = -21.7246716033188 | etot = -16.798338252562 +813000 ekin = 2.87706904926076 | erot = 2.35686610624154 | epot = -21.8375922236049 | etot = -16.6036570681026 +814000 ekin = 2.89908405023866 | erot = 2.31423299883226 | epot = -21.8379261473901 | etot = -16.6246090983192 +815000 ekin = 2.54050064212256 | erot = 2.82732568868829 | epot = -21.6068952707049 | etot = -16.2390689398941 +816000 ekin = 2.17040404256387 | erot = 2.53711088209172 | epot = -21.5560322071983 | etot = -16.8485172825427 +817000 ekin = 1.7842696071831 | erot = 2.67810959410576 | epot = -21.8738878035325 | etot = -17.4115086022437 +818000 ekin = 2.29659398017838 | erot = 2.63718862373664 | epot = -22.164277271391 | etot = -17.230494667476 +819000 ekin = 2.15801167884062 | erot = 2.62095572928877 | epot = -22.1816109590116 | etot = -17.4026435508822 +820000 ekin = 1.94384548213955 | erot = 2.28597987799275 | epot = -22.0986187375022 | etot = -17.8687933773699 +821000 ekin = 2.10513194007576 | erot = 2.38698175569219 | epot = -22.1146754444785 | etot = -17.6225617487105 +822000 ekin = 2.24819716786441 | erot = 2.15258805680875 | epot = -22.0539472940486 | etot = -17.6531620693754 +823000 ekin = 2.26584952085583 | erot = 2.60619852526611 | epot = -22.0924201800579 | etot = -17.220372133936 +824000 ekin = 1.65187935478514 | erot = 1.48703119037228 | epot = -22.1682955997986 | etot = -19.0293850546412 +825000 ekin = 1.60213094818648 | erot = 1.98592524368393 | epot = -22.1687104063708 | etot = -18.5806542145004 +826000 ekin = 1.97430720107255 | erot = 2.19175014677159 | epot = -22.1061881978655 | etot = -17.9401308500213 +827000 ekin = 2.1793755983405 | erot = 2.44975419075935 | epot = -21.9704586607304 | etot = -17.3413288716305 +828000 ekin = 1.90399088418588 | erot = 2.72532994798816 | epot = -21.9585923270583 | etot = -17.3292714948842 +829000 ekin = 2.06478103068884 | erot = 2.9658303540259 | epot = -21.9849402038682 | etot = -16.9543288191534 +830000 ekin = 1.98920675238979 | erot = 2.15331250444996 | epot = -22.0339146439702 | etot = -17.8913953871305 +831000 ekin = 2.33567462674689 | erot = 2.36888807413497 | epot = -22.1271573756461 | etot = -17.4225946747643 +832000 ekin = 2.0119470999192 | erot = 1.94769143293625 | epot = -22.2038482709588 | etot = -18.2442097381034 +833000 ekin = 2.26025933495881 | erot = 2.16012558191462 | epot = -22.2882501045414 | etot = -17.867865187668 +834000 ekin = 2.11529426445865 | erot = 1.52405523315358 | epot = -22.3075608649826 | etot = -18.6682113673703 +835000 ekin = 2.8992075090551 | erot = 2.73801081751029 | epot = -22.3942491248321 | etot = -16.7570307982667 +836000 ekin = 3.33069528982658 | erot = 2.4277126780786 | epot = -22.4321737300744 | etot = -16.6737657621692 +837000 ekin = 2.74831774333782 | erot = 2.31991750378628 | epot = -22.4290234552872 | etot = -17.3607882081631 +838000 ekin = 3.13714871682188 | erot = 3.21601751721777 | epot = -22.4642383906451 | etot = -16.1110721566054 +839000 ekin = 2.73358272751807 | erot = 2.60144488190506 | epot = -22.4062682687368 | etot = -17.0712406593137 +840000 ekin = 2.96121930874637 | erot = 1.42725942278118 | epot = -22.3293755621294 | etot = -17.9408968306018 +841000 ekin = 2.95134811170866 | erot = 2.67666861874608 | epot = -22.2936348151224 | etot = -16.6656180846677 +842000 ekin = 2.15783928636401 | erot = 2.30287195796693 | epot = -22.2978011147172 | etot = -17.8370898703863 +843000 ekin = 2.84565152669617 | erot = 2.0510801477514 | epot = -22.3162908719779 | etot = -17.4195591975303 +844000 ekin = 2.99645803669157 | erot = 1.50433298006521 | epot = -22.3768320579304 | etot = -17.8760410411736 +845000 ekin = 3.20248025697125 | erot = 2.27246140825564 | epot = -22.3985708422076 | etot = -16.9236291769807 +846000 ekin = 3.35773945734322 | erot = 2.54074745551552 | epot = -22.4144833015876 | etot = -16.5159963887289 +847000 ekin = 2.17779203733109 | erot = 2.73817581188461 | epot = -22.3524825149514 | etot = -17.4365146657357 +848000 ekin = 2.51627348417144 | erot = 2.81170686694717 | epot = -22.2066307862469 | etot = -16.8786504351283 +849000 ekin = 1.99679455190557 | erot = 2.56855846773092 | epot = -22.0763062134929 | etot = -17.5109531938564 +850000 ekin = 2.05799123916876 | erot = 1.80888056240785 | epot = -22.0665032506706 | etot = -18.1996314490939 +851000 ekin = 2.0888979376792 | erot = 1.86172181790289 | epot = -22.0629711763889 | etot = -18.1123514208068 +852000 ekin = 1.68990805178902 | erot = 1.42763535981882 | epot = -22.002100112701 | etot = -18.8845567010931 +853000 ekin = 1.99310886654811 | erot = 3.05226969048292 | epot = -22.0306903552278 | etot = -16.9853117981968 +854000 ekin = 2.98378700534986 | erot = 2.2310274524054 | epot = -22.1115820238811 | etot = -16.8967675661258 +855000 ekin = 2.17087415585277 | erot = 2.8378147226879 | epot = -22.1115106395971 | etot = -17.1028217610564 +856000 ekin = 2.42228475387308 | erot = 1.53328604594478 | epot = -22.0841888628209 | etot = -18.128618063003 +857000 ekin = 2.50431566526894 | erot = 2.80498769176516 | epot = -21.9881235267534 | etot = -16.6788201697193 +858000 ekin = 2.17333686672378 | erot = 2.8259111550717 | epot = -21.9093201368614 | etot = -16.9100721150659 +859000 ekin = 2.29930070497243 | erot = 2.32417368939061 | epot = -21.8849849636104 | etot = -17.2615105692473 +860000 ekin = 1.99153024057672 | erot = 1.94674638600151 | epot = -21.8998709373217 | etot = -17.9615943107434 +861000 ekin = 2.69177523559624 | erot = 2.23997750036373 | epot = -21.8915522194994 | etot = -16.9597994835394 +862000 ekin = 2.86117050047984 | erot = 2.41530060322761 | epot = -21.876687883023 | etot = -16.6002167793156 +863000 ekin = 2.59841547044276 | erot = 3.3501705008543 | epot = -21.8162649771437 | etot = -15.8676790058467 +864000 ekin = 2.92496272611018 | erot = 2.30350236144453 | epot = -21.7820358973268 | etot = -16.5535708097721 +865000 ekin = 1.94718216128952 | erot = 2.16572180916633 | epot = -21.7000823492195 | etot = -17.5871783787636 +866000 ekin = 1.99006127871689 | erot = 1.65011901234952 | epot = -21.6190182409268 | etot = -17.9788379498604 +867000 ekin = 1.76250718110787 | erot = 3.37958608370307 | epot = -21.5401486584561 | etot = -16.3980553936452 +868000 ekin = 1.845623450314 | erot = 2.78812196028616 | epot = -21.5771917352235 | etot = -16.9434463246234 +869000 ekin = 2.39300849969205 | erot = 2.38301618173176 | epot = -21.6710790825578 | etot = -16.895054401134 +870000 ekin = 1.91899243212541 | erot = 3.22222440717393 | epot = -21.6734733803871 | etot = -16.5322565410878 +871000 ekin = 3.10255827845531 | erot = 2.95454268850896 | epot = -21.5913249106744 | etot = -15.5342239437101 +872000 ekin = 2.94582883077842 | erot = 1.38261935263093 | epot = -21.4597055547833 | etot = -17.1312573713739 +873000 ekin = 2.72830997927423 | erot = 2.23223699637274 | epot = -21.3657566950046 | etot = -16.4052097193577 +874000 ekin = 2.41464704842015 | erot = 2.10351476791496 | epot = -21.2635161734954 | etot = -16.7453543571603 +875000 ekin = 2.99468455803482 | erot = 2.72761242382524 | epot = -21.2488881289381 | etot = -15.526591147078 +876000 ekin = 2.13382009818493 | erot = 2.23152059294678 | epot = -21.2388603913311 | etot = -16.8735197001994 +877000 ekin = 1.839391763993 | erot = 1.607279977226 | epot = -21.2015948102408 | etot = -17.7549230690218 +878000 ekin = 2.01267175782178 | erot = 2.73109796378376 | epot = -21.2125253160263 | etot = -16.4687555944208 +879000 ekin = 1.42911941081343 | erot = 2.17371661448622 | epot = -21.1345316334464 | etot = -17.5316956081468 +880000 ekin = 2.10605339224633 | erot = 2.5884751778913 | epot = -21.0787246891645 | etot = -16.3841961190269 +881000 ekin = 1.54924791070118 | erot = 2.0068513915418 | epot = -21.1356465207066 | etot = -17.5795472184637 +882000 ekin = 2.199643157135 | erot = 2.65509097106007 | epot = -21.2389026935677 | etot = -16.3841685653726 +883000 ekin = 2.20850404171077 | erot = 2.22833605977577 | epot = -21.3067394383395 | etot = -16.869899336853 +884000 ekin = 2.76978562647275 | erot = 2.10395845939756 | epot = -21.3429618615585 | etot = -16.4692177756882 +885000 ekin = 1.93339807672781 | erot = 1.77156241344967 | epot = -21.3858074096933 | etot = -17.6808469195158 +886000 ekin = 2.00408769971894 | erot = 3.10736267931439 | epot = -21.3935346347812 | etot = -16.2820842557479 +887000 ekin = 1.96987943750801 | erot = 2.82035886899744 | epot = -21.3967073105593 | etot = -16.6064690040538 +888000 ekin = 1.91464371566411 | erot = 2.33371232948867 | epot = -21.4767119016419 | etot = -17.2283558564891 +889000 ekin = 1.88227414130201 | erot = 2.45915914930408 | epot = -21.5790392436829 | etot = -17.2376059530768 +890000 ekin = 1.84515176532447 | erot = 2.24992378831499 | epot = -21.6747594004542 | etot = -17.5796838468148 +891000 ekin = 2.6016566869706 | erot = 2.34500453305753 | epot = -21.8016735536793 | etot = -16.8550123336512 +892000 ekin = 2.71287751886859 | erot = 2.69544224573131 | epot = -21.9063749565585 | etot = -16.4980551919586 +893000 ekin = 2.17862714611329 | erot = 2.98452123742221 | epot = -21.9155556335137 | etot = -16.7524072499782 +894000 ekin = 2.52079948361477 | erot = 2.46355933674925 | epot = -21.915110079455 | etot = -16.930751259091 +895000 ekin = 2.53566097944338 | erot = 2.4513045444294 | epot = -21.947786087834 | etot = -16.9608205639612 +896000 ekin = 1.84455393639213 | erot = 2.77499090684945 | epot = -21.9167554809878 | etot = -17.2972106377463 +897000 ekin = 2.38519326880694 | erot = 2.019802873173 | epot = -21.8644918203993 | etot = -17.4594956784193 +898000 ekin = 2.14354914407572 | erot = 1.89196669459414 | epot = -21.7953104274974 | etot = -17.7597945888276 +899000 ekin = 2.65485657727374 | erot = 2.3237456003819 | epot = -21.6964754705568 | etot = -16.7178732929012 +900000 ekin = 2.1437154528087 | erot = 2.28119066740275 | epot = -21.6934954112434 | etot = -17.2685892910319 +901000 ekin = 1.93965814946881 | erot = 1.81495571440908 | epot = -21.7369092433376 | etot = -17.9822953794597 +902000 ekin = 2.60993957981555 | erot = 2.50321386623391 | epot = -21.6842517568354 | etot = -16.571098310786 +903000 ekin = 1.87484955546757 | erot = 2.17008893987962 | epot = -21.6383913984978 | etot = -17.5934529031506 +904000 ekin = 1.87454064845764 | erot = 2.32484081519398 | epot = -21.5866637125315 | etot = -17.3872822488799 +905000 ekin = 2.31407473814844 | erot = 2.15094868542391 | epot = -21.5154415841816 | etot = -17.0504181606093 +906000 ekin = 2.49583383758853 | erot = 2.25091096848461 | epot = -21.5170853902294 | etot = -16.7703405841563 +907000 ekin = 4.19798796104344 | erot = 2.5030532322807 | epot = -21.5976736513859 | etot = -14.8966324580618 +908000 ekin = 3.26730891548756 | erot = 2.11222217905481 | epot = -21.7526644402476 | etot = -16.3731333457052 +909000 ekin = 2.64106561110374 | erot = 1.92197432194202 | epot = -21.8748043207924 | etot = -17.3117643877467 +910000 ekin = 2.61805562731904 | erot = 2.90737422678703 | epot = -21.9709470207745 | etot = -16.4455171666685 +911000 ekin = 2.62012718860141 | erot = 4.35318528241844 | epot = -22.0282478750366 | etot = -15.0549354040167 +912000 ekin = 3.07628909273118 | erot = 3.69371809788395 | epot = -22.0511180009901 | etot = -15.281110810375 +913000 ekin = 2.82956898268831 | erot = 2.17078429141201 | epot = -22.0149543706266 | etot = -17.0146010965263 +914000 ekin = 2.16386655780066 | erot = 1.22303673036133 | epot = -21.9243495493208 | etot = -18.5374462611589 +915000 ekin = 1.59447095066509 | erot = 2.95966391292002 | epot = -21.8264580452026 | etot = -17.2723231816175 +916000 ekin = 2.58365539107523 | erot = 3.75147270955029 | epot = -21.8922962938608 | etot = -15.5571681932352 +917000 ekin = 3.01643029206973 | erot = 2.88035639021004 | epot = -21.9150526568514 | etot = -16.0182659745717 +918000 ekin = 2.89929776900147 | erot = 2.64137394041291 | epot = -21.9078998623094 | etot = -16.367228152895 +919000 ekin = 3.20476671865012 | erot = 2.76036957969153 | epot = -21.8878055443404 | etot = -15.9226692459988 +920000 ekin = 2.28949350558683 | erot = 2.38558870046816 | epot = -21.8659406759967 | etot = -17.1908584699418 +921000 ekin = 2.39158312157105 | erot = 2.44959700788167 | epot = -21.8638974869225 | etot = -17.0227173574697 +922000 ekin = 2.30678787768012 | erot = 2.42145678067298 | epot = -21.8218369909645 | etot = -17.0935923326114 +923000 ekin = 2.49697778842282 | erot = 2.66565493744118 | epot = -21.8078634464733 | etot = -16.6452307206093 +924000 ekin = 1.55676047489501 | erot = 2.97115254541007 | epot = -21.7829722234117 | etot = -17.2550592031067 +925000 ekin = 1.86603413909288 | erot = 1.96274861601779 | epot = -21.7288604040749 | etot = -17.9000776489642 +926000 ekin = 1.36993364395821 | erot = 2.11749584641399 | epot = -21.7083442855147 | etot = -18.2209147951426 +927000 ekin = 2.55718977538496 | erot = 2.08109095048881 | epot = -21.7242353526192 | etot = -17.0859546267455 +928000 ekin = 2.0974272910786 | erot = 2.73922911267236 | epot = -21.7673808868819 | etot = -16.9307244831309 +929000 ekin = 1.85550591174834 | erot = 1.84990976935039 | epot = -21.8639426090857 | etot = -18.158526927987 +930000 ekin = 1.99594723517184 | erot = 2.09151231016387 | epot = -21.8461015073053 | etot = -17.7586419619696 +931000 ekin = 2.45331651079283 | erot = 1.86703658018613 | epot = -21.7382799817762 | etot = -17.4179268907972 +932000 ekin = 2.76909250526759 | erot = 2.34990175754269 | epot = -21.7639792890094 | etot = -16.6449850261991 +933000 ekin = 3.04747366335481 | erot = 2.52740756503515 | epot = -21.6783727845496 | etot = -16.1034915561597 +934000 ekin = 2.93463275640818 | erot = 2.48893095891026 | epot = -21.5784996926914 | etot = -16.1549359773729 +935000 ekin = 2.77799347567549 | erot = 2.1392935841225 | epot = -21.5334239467005 | etot = -16.6161368869025 +936000 ekin = 2.96529953690398 | erot = 2.07095365726714 | epot = -21.5249249864244 | etot = -16.4886717922533 +937000 ekin = 3.0485053770175 | erot = 2.32432162998051 | epot = -21.4386642161072 | etot = -16.0658372091092 +938000 ekin = 2.9926262850536 | erot = 2.35224559307843 | epot = -21.3457080466208 | etot = -16.0008361684887 +939000 ekin = 2.61238181353703 | erot = 2.26780356837292 | epot = -21.3079422537804 | etot = -16.4277568718705 +940000 ekin = 2.65930112044942 | erot = 2.75497479722395 | epot = -21.2170493356504 | etot = -15.802773417977 +941000 ekin = 2.27574261339217 | erot = 2.61419196501686 | epot = -21.1297657597673 | etot = -16.2398311813583 +942000 ekin = 1.89172011891055 | erot = 2.82029488513784 | epot = -21.0410099256114 | etot = -16.328994921563 +943000 ekin = 2.47643464476757 | erot = 2.34737109151876 | epot = -21.046668772798 | etot = -16.2228630365117 +944000 ekin = 2.13883995897326 | erot = 1.92577316206138 | epot = -21.0114219746514 | etot = -16.9468088536167 +945000 ekin = 2.57768697869113 | erot = 2.21470136124069 | epot = -21.0634624131725 | etot = -16.2710740732407 +946000 ekin = 2.36420709243625 | erot = 2.89647330776424 | epot = -21.088814693033 | etot = -15.8281342928325 +947000 ekin = 2.07104171538467 | erot = 1.86575631327232 | epot = -21.1004860950452 | etot = -17.1636880663882 +948000 ekin = 1.85532958802997 | erot = 1.36952834086551 | epot = -21.1364231315616 | etot = -17.9115652026661 +949000 ekin = 1.76206591178366 | erot = 2.31737328558629 | epot = -21.1463744779337 | etot = -17.0669352805638 +950000 ekin = 1.72021033353108 | erot = 2.24191394295309 | epot = -21.1376324866856 | etot = -17.1755082102014 +951000 ekin = 1.96140007830504 | erot = 2.32248863487758 | epot = -21.1955927656813 | etot = -16.9117040524987 +952000 ekin = 2.93256201500608 | erot = 2.74550490827503 | epot = -21.234781024541 | etot = -15.5567141012599 +953000 ekin = 2.95031285986317 | erot = 2.39822873263993 | epot = -21.252609183133 | etot = -15.9040675906299 +954000 ekin = 3.09579074538114 | erot = 1.98159252445734 | epot = -21.1641538136742 | etot = -16.0867705438357 +955000 ekin = 3.59360323486038 | erot = 2.06789679071821 | epot = -21.0522880782498 | etot = -15.3907880526712 +956000 ekin = 2.97416074498497 | erot = 3.66953591785751 | epot = -20.9097603766373 | etot = -14.2660637137948 +957000 ekin = 3.03140562067951 | erot = 2.66078083760708 | epot = -20.741905867784 | etot = -15.0497194094974 +958000 ekin = 2.68913434704072 | erot = 2.94057112873834 | epot = -20.5488384129041 | etot = -14.9191329371251 +959000 ekin = 1.93264217407773 | erot = 2.45198406257092 | epot = -20.468781161493 | etot = -16.0841549248444 +960000 ekin = 1.49632279167952 | erot = 3.13346348599987 | epot = -20.4844974178568 | etot = -15.8547111401774 +961000 ekin = 1.96353429663481 | erot = 2.07553358516994 | epot = -20.4805590123497 | etot = -16.441491130545 +962000 ekin = 2.02830196392007 | erot = 1.88908496389356 | epot = -20.5374211599971 | etot = -16.6200342321835 +963000 ekin = 1.80829526034561 | erot = 2.46258345726267 | epot = -20.5841835730967 | etot = -16.3133048554884 +964000 ekin = 2.79449124937198 | erot = 2.42527551362846 | epot = -20.623880544448 | etot = -15.4041137814476 +965000 ekin = 2.53493670506137 | erot = 2.27804362684503 | epot = -20.6549300812151 | etot = -15.8419497493087 +966000 ekin = 2.0920817650402 | erot = 2.27478990703181 | epot = -20.704473904241 | etot = -16.337602232169 +967000 ekin = 1.55562260797661 | erot = 3.55543363172458 | epot = -20.739375276301 | etot = -15.6283190365998 +968000 ekin = 1.93439891222236 | erot = 2.37295903815892 | epot = -20.7189229543385 | etot = -16.4115650039572 +969000 ekin = 2.16199728898303 | erot = 2.4601205252494 | epot = -20.6747113173023 | etot = -16.0525935030699 +970000 ekin = 1.84926216722517 | erot = 2.96951777569267 | epot = -20.6011599981509 | etot = -15.7823800552331 +971000 ekin = 1.93656411083027 | erot = 3.08724923997924 | epot = -20.5835250734812 | etot = -15.5597117226717 +972000 ekin = 1.90452783927713 | erot = 2.5823076678316 | epot = -20.5782905980209 | etot = -16.0914550909122 +973000 ekin = 2.1922712122506 | erot = 2.92686386394502 | epot = -20.5868173702649 | etot = -15.4676822940693 +974000 ekin = 2.53094641465528 | erot = 2.69271305556795 | epot = -20.5382547781502 | etot = -15.314595307927 +975000 ekin = 3.41187201669925 | erot = 2.32917219553093 | epot = -20.5109803919917 | etot = -14.7699361797616 +976000 ekin = 2.88156114272554 | erot = 3.10474521611246 | epot = -20.5158119249461 | etot = -14.5295055661081 +977000 ekin = 2.73962881168093 | erot = 2.50884169958543 | epot = -20.4964590297999 | etot = -15.2479885185336 +978000 ekin = 1.79682802545478 | erot = 2.06924041504343 | epot = -20.4730821934977 | etot = -16.6070137529995 +979000 ekin = 1.86521389998383 | erot = 2.22151626929011 | epot = -20.4069392895634 | etot = -16.3202091202894 +980000 ekin = 1.92383169177414 | erot = 1.56425965548877 | epot = -20.3533353734708 | etot = -16.8652440262079 +981000 ekin = 1.55110199282939 | erot = 2.05381225133935 | epot = -20.3970890782076 | etot = -16.7921748340389 +982000 ekin = 1.85559395816058 | erot = 1.96991369841493 | epot = -20.499354149896 | etot = -16.6738464933205 +983000 ekin = 2.75061857015333 | erot = 1.7944840218308 | epot = -20.5241519929378 | etot = -15.9790494009537 +984000 ekin = 3.65069712553537 | erot = 2.64237329124733 | epot = -20.6374699142712 | etot = -14.3443994974885 +985000 ekin = 2.9563732193106 | erot = 2.18846412126773 | epot = -20.8122975273334 | etot = -15.6674601867551 +986000 ekin = 2.87072902054599 | erot = 2.18810434250119 | epot = -20.9390290724605 | etot = -15.8801957094134 +987000 ekin = 3.37463328642758 | erot = 2.5371366667467 | epot = -21.0098323012658 | etot = -15.0980623480916 +988000 ekin = 3.45107854450338 | erot = 3.23625536313169 | epot = -21.0554260480417 | etot = -14.3680921404067 +989000 ekin = 2.83591404363756 | erot = 2.20564156324817 | epot = -21.19499265416 | etot = -16.1534370472743 +990000 ekin = 2.79864389348437 | erot = 1.83178426663539 | epot = -21.1880268304373 | etot = -16.5575986703175 +991000 ekin = 3.14781925181036 | erot = 3.2078247180891 | epot = -21.1115234865128 | etot = -14.7558795166133 +992000 ekin = 3.30033725309946 | erot = 2.62749912694387 | epot = -21.0030296251662 | etot = -15.0751932451229 +993000 ekin = 3.07374297249949 | erot = 2.22697230616356 | epot = -20.9385586572609 | etot = -15.6378433785979 +994000 ekin = 3.21461776403449 | erot = 2.80599707993708 | epot = -20.8790524582442 | etot = -14.8584376142727 +995000 ekin = 3.25071478747345 | erot = 1.73415439498321 | epot = -20.8037804714002 | etot = -15.8189112889436 +996000 ekin = 3.07999632962569 | erot = 3.18107550500824 | epot = -20.7805295335828 | etot = -14.5194576989488 +997000 ekin = 2.97118118001025 | erot = 3.14046656474894 | epot = -20.7334885248756 | etot = -14.6218407801164 +998000 ekin = 3.09169861594907 | erot = 1.99060706981745 | epot = -20.6553134096535 | etot = -15.573007723887 +999000 ekin = 2.07498130576584 | erot = 2.75045972766921 | epot = -20.616091526295 | etot = -15.79065049286 +1000000 ekin = 2.07851119592057 | erot = 2.11869313853035 | epot = -20.4539417072875 | etot = -16.2567373728366 + 1000000 0.092378275 -1.3359709 0.057599499 -1.1484644 2.8477973e-05 +Loop time of 38.201 on 1 procs for 1000000 steps with 16 atoms + +Performance: 22617.237 tau/day, 26177.358 timesteps/s +98.6% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 27.344 | 27.344 | 27.344 | 0.0 | 71.58 +Bond | 0.88043 | 0.88043 | 0.88043 | 0.0 | 2.30 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.2073 | 0.2073 | 0.2073 | 0.0 | 0.54 +Output | 7e-06 | 7e-06 | 7e-06 | 0.0 | 0.00 +Modify | 9.4379 | 9.4379 | 9.4379 | 0.0 | 24.71 +Other | | 0.331 | | | 0.87 + +Nlocal: 16 ave 16 max 16 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 88 ave 88 max 88 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 88 +Ave neighs/atom = 5.5 +Ave special neighs/atom = 3.75 +Neighbor list builds = 0 +Dangerous builds = 0 + +#write_restart config.${number}.* +Total wall time: 0:00:38 diff --git a/examples/USER/cgdna/examples/oxDNA/duplex2/log.18Jun19.duplex2.g++.4 b/examples/USER/cgdna/examples/oxDNA/duplex2/log.18Jun19.duplex2.g++.4 new file mode 100644 index 0000000000000000000000000000000000000000..30105703791c8d6aadf2a5d3c37d2a5e58185029 --- /dev/null +++ b/examples/USER/cgdna/examples/oxDNA/duplex2/log.18Jun19.duplex2.g++.4 @@ -0,0 +1,1167 @@ +LAMMPS (18 Jun 2019) +variable number equal 2 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 0.1 + +units lj + +dimension 3 + +newton off + +boundary p p p + +atom_style hybrid bond ellipsoid +atom_modify sort 0 1.0 + +# Pair interactions require lists of neighbours to be calculated +neighbor 1.0 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex2 + orthogonal box = (-20 -20 -20) to (20 20 20) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 16 atoms + reading velocities ... + 16 velocities + 16 ellipsoids + scanning bonds ... + 2 = max bonds/atom + reading bonds ... + 13 bonds + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 6 = max # of special neighbors + special bonds CPU = 0.000189 secs + read_data CPU = 0.003505 secs + +set atom * mass 3.1575 + 16 settings made for mass + +group all type 1 4 +16 atoms in group all + +# oxDNA bond interactions - FENE backbone +bond_style oxdna/fene +bond_coeff * 2.0 0.25 0.7525 + +# oxDNA pair interactions +pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk +pair_coeff * * oxdna/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 +pair_coeff * * oxdna/stk seqav ${T} 1.3448 2.6568 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna/stk seqav 0.1 1.3448 2.6568 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna/hbond seqav 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 1 4 oxdna/hbond seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 2 3 oxdna/hbond seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff * * oxdna/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 +pair_coeff * * oxdna/coaxstk 46.0 0.4 0.6 0.22 0.58 2.0 2.541592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 -0.65 2.0 -0.65 + +# NVE ensemble +#fix 1 all nve/dot +fix 1 all nve/dotc/langevin ${T} ${T} 0.03 457145 angmom 10 +fix 1 all nve/dotc/langevin 0.1 ${T} 0.03 457145 angmom 10 +fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10 +#fix 1 all nve/asphere +#fix 2 all langevin ${T} ${T} 0.03 457145 angmom 10 + +timestep 1e-5 + +#comm_style tiled +#fix 3 all balance 10000 1.1 rcb + +#compute mol all chunk/atom molecule +#compute mychunk all vcm/chunk mol +#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector + +#dump pos all xyz ${ofreq} traj.${number}.xyz + +#compute quat all property/atom quatw quati quatj quatk +#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4] +#dump_modify quat sort id +#dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le" + +compute erot all erotate/asphere +compute ekin all ke +compute epot all pe +variable erot equal c_erot +variable ekin equal c_ekin +variable epot equal c_epot +variable etot equal c_erot+c_ekin+c_epot +fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes +fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes + +#dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz +#dump_modify out sort id +#dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le" + +run 1000000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 1.92828 + ghost atom cutoff = 1.92828 + binsize = 0.964142, bins = 42 42 42 + 5 neighbor lists, perpetual/occasional/extra = 5 0 0 + (1) pair oxdna/excv, perpetual + attributes: half, newton off + pair build: half/bin/newtoff + stencil: half/bin/3d/newtoff + bin: standard + (2) pair oxdna/stk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (3) pair oxdna/hbond, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (4) pair oxdna/xstk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (5) pair oxdna/coaxstk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 7.466 | 7.648 | 7.83 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -1.5402493 0.0070469125 -1.5332024 6.0760034e-06 +1000 ekin = 1.34565986428024 | erot = 2.31051421234078 | epot = -24.5061991591502 | etot = -20.8500250825292 +2000 ekin = 2.15911766687235 | erot = 2.16031365874706 | epot = -24.4723177103698 | etot = -20.1528863847504 +3000 ekin = 3.26561948796015 | erot = 2.75651822936605 | epot = -24.412573068346 | etot = -18.3904353510198 +4000 ekin = 1.92438809241066 | erot = 2.12016940074985 | epot = -24.3496233970111 | etot = -20.3050659038505 +5000 ekin = 1.35986357015476 | erot = 1.99413493074226 | epot = -24.2789445616949 | etot = -20.9249460607979 +6000 ekin = 2.19432475124593 | erot = 1.74281260409078 | epot = -24.2128064295788 | etot = -20.2756690742421 +7000 ekin = 2.65619274477635 | erot = 1.74094257048458 | epot = -24.1673462333493 | etot = -19.7702109180883 +8000 ekin = 2.51333548501169 | erot = 2.34649854571052 | epot = -24.0812769481836 | etot = -19.2214429174614 +9000 ekin = 2.24506493169711 | erot = 2.0652555461504 | epot = -23.9906736063989 | etot = -19.6803531285514 +10000 ekin = 2.36632635249862 | erot = 1.79592471761529 | epot = -23.9002627850602 | etot = -19.7380117149463 +11000 ekin = 2.03296432220126 | erot = 1.687070009478 | epot = -23.8527188138995 | etot = -20.1326844822202 +12000 ekin = 2.65352743446956 | erot = 2.50226345616878 | epot = -23.8480805937578 | etot = -18.6922897031194 +13000 ekin = 1.89067421214403 | erot = 2.35043092595414 | epot = -23.7714712440931 | etot = -19.5303661059949 +14000 ekin = 1.90680463918722 | erot = 2.127459870274 | epot = -23.7545354032947 | etot = -19.7202708938335 +15000 ekin = 2.40428667481004 | erot = 2.06172433796653 | epot = -23.6726347642127 | etot = -19.2066237514361 +16000 ekin = 2.7510166356243 | erot = 1.18896277635345 | epot = -23.5745121257654 | etot = -19.6345327137876 +17000 ekin = 2.44090826892662 | erot = 2.38166706806442 | epot = -23.5888433865641 | etot = -18.766268049573 +18000 ekin = 2.16977970545217 | erot = 2.46915729098831 | epot = -23.6023194416344 | etot = -18.9633824451939 +19000 ekin = 2.19378610033861 | erot = 2.45183819484608 | epot = -23.5449084745393 | etot = -18.8992841793546 +20000 ekin = 2.07734013817241 | erot = 1.81448496219961 | epot = -23.5782673056894 | etot = -19.6864422053173 +21000 ekin = 2.27781532351243 | erot = 2.76369118136087 | epot = -23.5986545956161 | etot = -18.5571480907428 +22000 ekin = 2.69375785791379 | erot = 1.86436952967315 | epot = -23.5521083325077 | etot = -18.9939809449208 +23000 ekin = 1.99952884103097 | erot = 2.28032953163858 | epot = -23.4448504933921 | etot = -19.1649921207226 +24000 ekin = 2.19993258930349 | erot = 2.97916455146846 | epot = -23.365299008021 | etot = -18.1862018672491 +25000 ekin = 2.28089469652686 | erot = 2.97627567077201 | epot = -23.2873526827526 | etot = -18.0301823154537 +26000 ekin = 1.99390998801618 | erot = 2.79250495479073 | epot = -23.1859723519608 | etot = -18.3995574091539 +27000 ekin = 2.00992865272585 | erot = 2.66533768693446 | epot = -23.0781687640813 | etot = -18.402902424421 +28000 ekin = 2.00322172723407 | erot = 2.36418499091004 | epot = -23.0032647032354 | etot = -18.6358579850913 +29000 ekin = 2.52361436071784 | erot = 2.06140753694879 | epot = -22.9685706338047 | etot = -18.383548736138 +30000 ekin = 1.94969919616482 | erot = 2.13601590002587 | epot = -22.8657664932105 | etot = -18.7800513970198 +31000 ekin = 1.81286761012387 | erot = 2.31717861791922 | epot = -22.8372197907213 | etot = -18.7071735626782 +32000 ekin = 1.88389491638451 | erot = 2.00512246825909 | epot = -22.9321024454487 | etot = -19.0430850608051 +33000 ekin = 1.78524470387102 | erot = 1.83154598239148 | epot = -22.9538943248059 | etot = -19.3371036385434 +34000 ekin = 2.28023843988047 | erot = 3.11357086039976 | epot = -23.0617618407572 | etot = -17.6679525404769 +35000 ekin = 2.88795920533174 | erot = 1.81662227096288 | epot = -23.1342233361349 | etot = -18.4296418598403 +36000 ekin = 2.40018487148211 | erot = 2.59182059399979 | epot = -23.2153198761915 | etot = -18.2233144107096 +37000 ekin = 2.22699211630433 | erot = 1.73889017332476 | epot = -23.2291614908027 | etot = -19.2632792011736 +38000 ekin = 2.13593461964592 | erot = 3.07590136326317 | epot = -23.1607724763685 | etot = -17.9489364934594 +39000 ekin = 2.08839393640823 | erot = 2.80471150509565 | epot = -23.1352878747759 | etot = -18.242182433272 +40000 ekin = 2.94982054413846 | erot = 2.19484102372242 | epot = -23.1842229043853 | etot = -18.0395613365244 +41000 ekin = 2.47855373480178 | erot = 3.46795094832273 | epot = -23.1698888629099 | etot = -17.2233841797854 +42000 ekin = 2.57225931171306 | erot = 3.11160980977123 | epot = -23.0914425999525 | etot = -17.4075734784682 +43000 ekin = 2.16695829201326 | erot = 2.67063324875933 | epot = -22.9841690345739 | etot = -18.1465774938013 +44000 ekin = 2.3251045436594 | erot = 3.31069456451417 | epot = -22.9099977707014 | etot = -17.2741986625278 +45000 ekin = 1.8593572517472 | erot = 3.48256913429863 | epot = -22.7853293556222 | etot = -17.4434029695763 +46000 ekin = 2.59906260222482 | erot = 2.2320785378511 | epot = -22.67184319375 | etot = -17.8407020536741 +47000 ekin = 1.9041935097682 | erot = 3.39352467596442 | epot = -22.5624536061979 | etot = -17.2647354204653 +48000 ekin = 2.46191536162938 | erot = 2.50024189038396 | epot = -22.5888330081063 | etot = -17.626675756093 +49000 ekin = 3.18008619674965 | erot = 2.18329398142911 | epot = -22.6110647388653 | etot = -17.2476845606865 +50000 ekin = 2.92380640638808 | erot = 1.5483538313346 | epot = -22.6682279672282 | etot = -18.1960677295055 +51000 ekin = 2.86729503225236 | erot = 2.67529217516738 | epot = -22.6748886664557 | etot = -17.132301459036 +52000 ekin = 2.30283827457731 | erot = 1.82645474029553 | epot = -22.6607030819086 | etot = -18.5314100670358 +53000 ekin = 3.18697616339313 | erot = 1.67211265049679 | epot = -22.7158951183044 | etot = -17.8568063044145 +54000 ekin = 2.63274995193146 | erot = 1.96664130685844 | epot = -22.7877787224364 | etot = -18.1883874636465 +55000 ekin = 3.18311630681888 | erot = 2.85127254864952 | epot = -22.8390589862477 | etot = -16.8046701307793 +56000 ekin = 2.55275960671527 | erot = 3.05720384772627 | epot = -22.8187750450683 | etot = -17.2088115906267 +57000 ekin = 2.43682051944963 | erot = 3.45782031837861 | epot = -22.7770565571277 | etot = -16.8824157192995 +58000 ekin = 1.93888380963701 | erot = 2.51321017005842 | epot = -22.7135987564736 | etot = -18.2615047767781 +59000 ekin = 2.5584899615086 | erot = 3.52166542523796 | epot = -22.6623202639297 | etot = -16.5821648771831 +60000 ekin = 2.80661395039301 | erot = 2.89055248290059 | epot = -22.5801959967487 | etot = -16.8830295634551 +61000 ekin = 2.68598657973729 | erot = 2.54741083070049 | epot = -22.4806361765055 | etot = -17.2472387660677 +62000 ekin = 2.74493324548126 | erot = 2.23648307303268 | epot = -22.4129547813458 | etot = -17.4315384628319 +63000 ekin = 2.65627195091608 | erot = 2.46107949280746 | epot = -22.3986334001314 | etot = -17.2812819564079 +64000 ekin = 2.12379240032878 | erot = 2.79203441675508 | epot = -22.3495990435982 | etot = -17.4337722265143 +65000 ekin = 1.86782238979936 | erot = 2.70277079938775 | epot = -22.3710220966341 | etot = -17.800428907447 +66000 ekin = 2.74983103317414 | erot = 1.93532287297328 | epot = -22.3642892005435 | etot = -17.6791352943961 +67000 ekin = 2.51092055125345 | erot = 2.46618624666164 | epot = -22.3997780561407 | etot = -17.4226712582257 +68000 ekin = 2.95469759114172 | erot = 1.97026833535316 | epot = -22.465077041847 | etot = -17.5401111153521 +69000 ekin = 2.60179538487173 | erot = 2.27022574694886 | epot = -22.4013876082186 | etot = -17.529366476398 +70000 ekin = 2.38624525335423 | erot = 2.82124637267728 | epot = -22.3329612644329 | etot = -17.1254696384013 +71000 ekin = 2.62641919853461 | erot = 2.89332429923839 | epot = -22.3324946257813 | etot = -16.8127511280083 +72000 ekin = 2.93199679301318 | erot = 2.83600213853038 | epot = -22.4418753486332 | etot = -16.6738764170897 +73000 ekin = 2.20521324648382 | erot = 3.0506384171445 | epot = -22.5078076718832 | etot = -17.2519560082549 +74000 ekin = 2.16594519672766 | erot = 2.82993872672918 | epot = -22.5187768617569 | etot = -17.5228929383001 +75000 ekin = 1.52753824412461 | erot = 1.91758574309003 | epot = -22.6434864113427 | etot = -19.198362424128 +76000 ekin = 1.89477517532868 | erot = 2.83145375092217 | epot = -22.7507099037207 | etot = -18.0244809774699 +77000 ekin = 2.84722966394523 | erot = 3.20523918524771 | epot = -22.8263123696514 | etot = -16.7738435204585 +78000 ekin = 2.44900478430451 | erot = 2.80964787966682 | epot = -22.8119237303111 | etot = -17.5532710663397 +79000 ekin = 2.16549328835506 | erot = 1.67531288307153 | epot = -22.8278994273521 | etot = -18.9870932559255 +80000 ekin = 2.38929173610466 | erot = 2.58355997375491 | epot = -22.7453472674483 | etot = -17.7724955575887 +81000 ekin = 2.74182188148999 | erot = 1.92580771183151 | epot = -22.6872721828913 | etot = -18.0196425895698 +82000 ekin = 1.90254633515813 | erot = 1.70958501101745 | epot = -22.5904815431895 | etot = -18.9783501970139 +83000 ekin = 1.63862423461032 | erot = 1.87668722448406 | epot = -22.5030898166236 | etot = -18.9877783575292 +84000 ekin = 1.65768128899531 | erot = 2.10186039233844 | epot = -22.4199436013011 | etot = -18.6604019199674 +85000 ekin = 2.40787065796921 | erot = 2.04965431830703 | epot = -22.3401854879212 | etot = -17.882660511645 +86000 ekin = 2.51073542405177 | erot = 1.79768841940749 | epot = -22.3948638623201 | etot = -18.0864400188608 +87000 ekin = 2.13729284484532 | erot = 1.97886338867606 | epot = -22.4457225556767 | etot = -18.3295663221553 +88000 ekin = 1.7511616822056 | erot = 2.36434608342924 | epot = -22.4232555875236 | etot = -18.3077478218887 +89000 ekin = 1.85498863251071 | erot = 3.29466014836527 | epot = -22.4615925106509 | etot = -17.3119437297749 +90000 ekin = 2.22730928223451 | erot = 2.36761183779185 | epot = -22.5498488806969 | etot = -17.9549277606706 +91000 ekin = 2.40026068010467 | erot = 3.1312454261103 | epot = -22.5445138059197 | etot = -17.0130076997047 +92000 ekin = 2.69184894487886 | erot = 3.01111638487596 | epot = -22.5488335054242 | etot = -16.8458681756693 +93000 ekin = 3.04452081584098 | erot = 3.0289315825034 | epot = -22.4857514998612 | etot = -16.4122991015169 +94000 ekin = 3.21054020599498 | erot = 1.87554208928457 | epot = -22.58235617796 | etot = -17.4962738826805 +95000 ekin = 3.49164555041805 | erot = 2.89107259754101 | epot = -22.651746211573 | etot = -16.2690280636139 +96000 ekin = 2.8961145983777 | erot = 2.38403691628048 | epot = -22.6376886129393 | etot = -17.3575370982811 +97000 ekin = 1.94001816357315 | erot = 2.09603205774619 | epot = -22.6212143095229 | etot = -18.5851640882036 +98000 ekin = 2.21812472183551 | erot = 3.66512951907029 | epot = -22.5400207863669 | etot = -16.6567665454611 +99000 ekin = 1.96304801418099 | erot = 2.78092002528644 | epot = -22.4500077741119 | etot = -17.7060397346444 +100000 ekin = 1.78146596589238 | erot = 2.66087063973067 | epot = -22.3806285021859 | etot = -17.9382918965629 +101000 ekin = 2.13576431486591 | erot = 2.39189697670582 | epot = -22.3671198416411 | etot = -17.8394585500694 +102000 ekin = 1.54265458925823 | erot = 2.31301627489861 | epot = -22.3596033820568 | etot = -18.5039325179 +103000 ekin = 1.6493299781162 | erot = 2.82700146777614 | epot = -22.4044472055819 | etot = -17.9281157596895 +104000 ekin = 1.88425130865015 | erot = 3.36695629589132 | epot = -22.4614117565727 | etot = -17.2102041520312 +105000 ekin = 2.0873628063424 | erot = 1.99902589912497 | epot = -22.4857870795246 | etot = -18.3993983740572 +106000 ekin = 2.85192200005481 | erot = 1.96124421177818 | epot = -22.4885148263279 | etot = -17.6753486144949 +107000 ekin = 2.27699301124082 | erot = 1.54572940373457 | epot = -22.4328687856414 | etot = -18.610146370666 +108000 ekin = 2.43341212242248 | erot = 1.7101452395327 | epot = -22.4750159709763 | etot = -18.3314586090212 +109000 ekin = 2.3240302459673 | erot = 2.92730273400661 | epot = -22.4544447404649 | etot = -17.203111760491 +110000 ekin = 2.75939007795593 | erot = 2.3726124845783 | epot = -22.4066316113363 | etot = -17.2746290488021 +111000 ekin = 2.30202775259985 | erot = 2.09098171366697 | epot = -22.340628179725 | etot = -17.9476187134581 +112000 ekin = 2.89672803093986 | erot = 1.84536318388285 | epot = -22.189229344937 | etot = -17.4471381301143 +113000 ekin = 2.802868120203 | erot = 1.68317583122193 | epot = -22.1739192926257 | etot = -17.6878753412008 +114000 ekin = 3.41134331362353 | erot = 2.66279011393036 | epot = -22.2993892060878 | etot = -16.2252557785339 +115000 ekin = 3.04096848543598 | erot = 1.72164164793761 | epot = -22.3101669297006 | etot = -17.547556796327 +116000 ekin = 3.18249263106367 | erot = 3.21872780579631 | epot = -22.3766120310369 | etot = -15.975391594177 +117000 ekin = 3.04033644338918 | erot = 2.4163277414929 | epot = -22.3406101341932 | etot = -16.8839459493111 +118000 ekin = 3.2297663279461 | erot = 1.46870208555873 | epot = -22.262910646297 | etot = -17.5644422327922 +119000 ekin = 2.35815331598994 | erot = 3.07464675916892 | epot = -22.21629705762 | etot = -16.7834969824611 +120000 ekin = 1.93901604028919 | erot = 2.21087803685818 | epot = -22.1596747789505 | etot = -18.0097807018031 +121000 ekin = 1.94791988346889 | erot = 3.06697908719322 | epot = -22.1473490758084 | etot = -17.1324501051462 +122000 ekin = 1.69642311218451 | erot = 1.71065948591522 | epot = -22.235021693017 | etot = -18.8279390949172 +123000 ekin = 1.74537927001903 | erot = 2.31042772730644 | epot = -22.3250546948603 | etot = -18.2692476975348 +124000 ekin = 2.74229806685692 | erot = 1.94346011848795 | epot = -22.3376426377462 | etot = -17.6518844524013 +125000 ekin = 2.77628031613761 | erot = 1.95737420539167 | epot = -22.3561899601979 | etot = -17.6225354386686 +126000 ekin = 2.05898577806786 | erot = 1.47493157618749 | epot = -22.3918669376121 | etot = -18.8579495833568 +127000 ekin = 1.88620727578863 | erot = 1.58698481884328 | epot = -22.3753405588623 | etot = -18.9021484642304 +128000 ekin = 1.65027256647601 | erot = 1.87589048163674 | epot = -22.3576574967822 | etot = -18.8314944486694 +129000 ekin = 2.51771860981078 | erot = 2.38745668871875 | epot = -22.3622404512641 | etot = -17.4570651527346 +130000 ekin = 1.60778116741171 | erot = 2.81983062254802 | epot = -22.3043401463426 | etot = -17.8767283563829 +131000 ekin = 2.27966529707091 | erot = 2.29465997580789 | epot = -22.1860056729234 | etot = -17.6116804000446 +132000 ekin = 2.94605151024306 | erot = 2.34727265039698 | epot = -22.1004107829512 | etot = -16.8070866223112 +133000 ekin = 2.00184520718143 | erot = 2.13597622566089 | epot = -22.0860804435183 | etot = -17.948259010676 +134000 ekin = 1.54536260297594 | erot = 2.86019181856985 | epot = -22.0324797134652 | etot = -17.6269252919194 +135000 ekin = 1.7899169229158 | erot = 2.40585579784188 | epot = -22.0564792277569 | etot = -17.8607065069992 +136000 ekin = 1.63315069688348 | erot = 2.13968964990471 | epot = -22.0645410751455 | etot = -18.2917007283573 +137000 ekin = 2.36475220491125 | erot = 1.93075105476848 | epot = -22.101884847306 | etot = -17.8063815876262 +138000 ekin = 2.9554682114977 | erot = 1.58329215843879 | epot = -22.158920719349 | etot = -17.6201603494125 +139000 ekin = 3.18559985564368 | erot = 2.24978247982886 | epot = -22.2766713145625 | etot = -16.84128897909 +140000 ekin = 2.25331500051846 | erot = 3.04264261269698 | epot = -22.4413209794807 | etot = -17.1453633662653 +141000 ekin = 1.8939664036255 | erot = 3.12730191483887 | epot = -22.6943708703895 | etot = -17.6731025519251 +142000 ekin = 2.48698722341786 | erot = 2.50204475841097 | epot = -22.8022645411412 | etot = -17.8132325593124 +143000 ekin = 2.39031114354901 | erot = 2.72027514737474 | epot = -22.7789363640121 | etot = -17.6683500730884 +144000 ekin = 1.93009742932803 | erot = 2.68112648713777 | epot = -22.6600942975092 | etot = -18.0488703810434 +145000 ekin = 1.81543048110687 | erot = 1.73927524532866 | epot = -22.6290694904769 | etot = -19.0743637640413 +146000 ekin = 2.4125202126428 | erot = 2.0856902293417 | epot = -22.560764077018 | etot = -18.0625536350335 +147000 ekin = 1.44642974398304 | erot = 1.86921415702345 | epot = -22.4437745695725 | etot = -19.128130668566 +148000 ekin = 1.94224767107089 | erot = 2.57935525538892 | epot = -22.4110987100046 | etot = -17.8894957835448 +149000 ekin = 2.03195649040454 | erot = 3.31786202502786 | epot = -22.312227106758 | etot = -16.9624085913256 +150000 ekin = 2.47792894576431 | erot = 2.68612874200302 | epot = -22.1392843642772 | etot = -16.9752266765099 +151000 ekin = 2.75692645092955 | erot = 1.88122565848133 | epot = -21.9329416416722 | etot = -17.2947895322613 +152000 ekin = 2.7753834344323 | erot = 1.78115734250796 | epot = -21.745072490984 | etot = -17.1885317140438 +153000 ekin = 3.09316888168833 | erot = 1.80744228044955 | epot = -21.6451473427313 | etot = -16.7445361805934 +154000 ekin = 2.31433640945477 | erot = 2.19304386678896 | epot = -21.5946356595636 | etot = -17.0872553833199 +155000 ekin = 1.94169881401553 | erot = 2.67959698479411 | epot = -21.6941053409436 | etot = -17.0728095421339 +156000 ekin = 2.69151609119638 | erot = 2.25048211983205 | epot = -21.7610571974251 | etot = -16.8190589863966 +157000 ekin = 3.89507004263776 | erot = 2.74501587672577 | epot = -21.8157728797742 | etot = -15.1756869604107 +158000 ekin = 2.88173407476086 | erot = 2.69702262693026 | epot = -21.8854957137509 | etot = -16.3067390120597 +159000 ekin = 3.15173323195919 | erot = 2.61743473710129 | epot = -21.8245251626835 | etot = -16.055357193623 +160000 ekin = 2.54983562435716 | erot = 3.26037467643908 | epot = -21.8527884226329 | etot = -16.0425781218366 +161000 ekin = 2.47569624391789 | erot = 2.44418416527208 | epot = -21.7973550812186 | etot = -16.8774746720287 +162000 ekin = 2.9422872213738 | erot = 2.59784970938383 | epot = -21.7813251561028 | etot = -16.2411882253452 +163000 ekin = 3.25812805712343 | erot = 2.2523933100784 | epot = -21.820089307521 | etot = -16.3095679403192 +164000 ekin = 3.52786799143084 | erot = 2.22392713421413 | epot = -21.7646946348872 | etot = -16.0128995092422 +165000 ekin = 2.47839548873417 | erot = 2.58744140761171 | epot = -21.679095294504 | etot = -16.6132583981582 +166000 ekin = 2.14435847552791 | erot = 3.04732688845808 | epot = -21.6219995979976 | etot = -16.4303142340116 +167000 ekin = 2.77664659649902 | erot = 2.89037999868329 | epot = -21.5339928834654 | etot = -15.8669662882831 +168000 ekin = 1.74464407802389 | erot = 2.78052653338967 | epot = -21.4288999288374 | etot = -16.9037293174239 +169000 ekin = 1.80689129093329 | erot = 2.46391033708927 | epot = -21.4128285618694 | etot = -17.1420269338468 +170000 ekin = 1.6949814594151 | erot = 2.88911238881154 | epot = -21.4319269866203 | etot = -16.8478331383937 +171000 ekin = 2.15326316196645 | erot = 1.61346547801869 | epot = -21.2861470779283 | etot = -17.5194184379432 +172000 ekin = 1.67904916339532 | erot = 2.36509147316375 | epot = -21.1250864759441 | etot = -17.080945839385 +173000 ekin = 2.05349972960735 | erot = 2.1886466510775 | epot = -21.0744450592631 | etot = -16.8322986785782 +174000 ekin = 2.49402795941962 | erot = 3.10392317000879 | epot = -20.9332609664624 | etot = -15.335309837034 +175000 ekin = 2.60611029063986 | erot = 2.90993176119182 | epot = -20.8533230180668 | etot = -15.3372809662352 +176000 ekin = 2.14535974511637 | erot = 2.67710511021539 | epot = -20.8508037764829 | etot = -16.0283389211511 +177000 ekin = 2.82654664242577 | erot = 2.80647819657321 | epot = -20.9303681620826 | etot = -15.2973433230836 +178000 ekin = 3.17006270723388 | erot = 1.88204403688962 | epot = -21.0665744865168 | etot = -16.0144677423933 +179000 ekin = 2.33834827123178 | erot = 2.84870047825869 | epot = -21.1082901606943 | etot = -15.9212414112039 +180000 ekin = 2.39362550925045 | erot = 2.94575326168227 | epot = -21.1089731290028 | etot = -15.7695943580701 +181000 ekin = 2.78703231260152 | erot = 3.29998898392537 | epot = -21.0761138110654 | etot = -14.9890925145385 +182000 ekin = 3.02338391239199 | erot = 2.32533107462881 | epot = -21.0444377426861 | etot = -15.6957227556653 +183000 ekin = 2.44126401356994 | erot = 2.19853056632819 | epot = -20.8846280234405 | etot = -16.2448334435424 +184000 ekin = 2.56448211253962 | erot = 2.77267067014066 | epot = -20.6657911214549 | etot = -15.3286383387746 +185000 ekin = 2.16427057092672 | erot = 1.95880146934286 | epot = -20.5647658775173 | etot = -16.4416938372477 +186000 ekin = 2.06536030915311 | erot = 3.14593463137772 | epot = -20.4537584304771 | etot = -15.2424634899463 +187000 ekin = 2.43846121057803 | erot = 1.93593042270703 | epot = -20.4775765627296 | etot = -16.1031849294445 +188000 ekin = 2.28827356508696 | erot = 2.89699235589217 | epot = -20.6028880527163 | etot = -15.4176221317372 +189000 ekin = 1.67206333515898 | erot = 3.05807378739729 | epot = -20.6184572736204 | etot = -15.8883201510642 +190000 ekin = 1.96995062226968 | erot = 2.94301967439401 | epot = -20.6150380630742 | etot = -15.7020677664105 +191000 ekin = 2.31558303301195 | erot = 2.65062200614568 | epot = -20.5845049099943 | etot = -15.6182998708367 +192000 ekin = 3.58105122568799 | erot = 2.89866835149675 | epot = -20.555036456006 | etot = -14.0753168788213 +193000 ekin = 2.69738971383614 | erot = 3.08390984677749 | epot = -20.5718609412494 | etot = -14.7905613806358 +194000 ekin = 2.65963556416735 | erot = 2.28486501061268 | epot = -20.4488832942326 | etot = -15.5043827194526 +195000 ekin = 1.85289053427901 | erot = 2.65318671222087 | epot = -20.3816844231208 | etot = -15.8756071766209 +196000 ekin = 2.28257181147918 | erot = 2.31175601065462 | epot = -20.4051132325268 | etot = -15.810785410393 +197000 ekin = 2.49770460330585 | erot = 2.55587879440511 | epot = -20.4716020539923 | etot = -15.4180186562814 +198000 ekin = 2.01700960777427 | erot = 1.51922008609382 | epot = -20.4907970823156 | etot = -16.9545673884475 +199000 ekin = 1.50027537520987 | erot = 2.19604462463446 | epot = -20.5138434458212 | etot = -16.8175234459769 +200000 ekin = 1.64850512926723 | erot = 2.4596633548257 | epot = -20.4934420686449 | etot = -16.385273584552 +201000 ekin = 2.62997533994907 | erot = 2.61637339049483 | epot = -20.5569645618355 | etot = -15.3106158313916 +202000 ekin = 2.3089517547524 | erot = 2.5565329388766 | epot = -20.6262537118088 | etot = -15.7607690181798 +203000 ekin = 1.64768887888551 | erot = 2.11556417528285 | epot = -20.6617888215465 | etot = -16.8985357673782 +204000 ekin = 2.01924097320136 | erot = 1.97748949636931 | epot = -20.7002685556682 | etot = -16.7035380860975 +205000 ekin = 2.97656554045711 | erot = 3.25408007971553 | epot = -20.9425038008424 | etot = -14.7118581806698 +206000 ekin = 2.56613069661945 | erot = 2.21624244224461 | epot = -21.0621833598182 | etot = -16.2798102209542 +207000 ekin = 3.44850636848559 | erot = 2.48816050856267 | epot = -21.2038849430867 | etot = -15.2672180660384 +208000 ekin = 2.54208934028226 | erot = 2.22605232144502 | epot = -21.3476404533667 | etot = -16.5794987916394 +209000 ekin = 3.84151461096732 | erot = 2.16534559513903 | epot = -21.4932373455843 | etot = -15.486377139478 +210000 ekin = 3.06873591712904 | erot = 2.24760815652574 | epot = -21.6427793540355 | etot = -16.3264352803807 +211000 ekin = 1.64176280869923 | erot = 2.17721976802011 | epot = -21.8130439048272 | etot = -17.9940613281078 +212000 ekin = 2.5985934050661 | erot = 2.41520703335869 | epot = -21.9964648294563 | etot = -16.9826643910315 +213000 ekin = 2.51136104390039 | erot = 1.99503544560738 | epot = -22.161492842604 | etot = -17.6550963530962 +214000 ekin = 2.77089845962619 | erot = 3.17247228684199 | epot = -22.208715104286 | etot = -16.2653443578179 +215000 ekin = 2.53408528186206 | erot = 1.84963848601798 | epot = -22.1148567901871 | etot = -17.7311330223071 +216000 ekin = 2.52671619876928 | erot = 2.77873014449688 | epot = -22.1370884570131 | etot = -16.8316421137469 +217000 ekin = 2.50171921508545 | erot = 1.89238935467003 | epot = -22.226079201001 | etot = -17.8319706312455 +218000 ekin = 2.43936294263937 | erot = 2.41974828067303 | epot = -22.2447049583244 | etot = -17.385593735012 +219000 ekin = 2.30221269367205 | erot = 2.65120674162376 | epot = -22.2807164841742 | etot = -17.3272970488784 +220000 ekin = 1.70065256620687 | erot = 2.34758543213915 | epot = -22.2809933538228 | etot = -18.2327553554768 +221000 ekin = 2.09298237125575 | erot = 2.47886481595909 | epot = -22.267957001012 | etot = -17.6961098137972 +222000 ekin = 1.58469709510937 | erot = 2.14490786301286 | epot = -22.1867412404881 | etot = -18.4571362823659 +223000 ekin = 1.83926923346352 | erot = 1.89456034969536 | epot = -22.131893392038 | etot = -18.3980638088791 +224000 ekin = 2.59583657132575 | erot = 2.93869915115497 | epot = -22.1425986650605 | etot = -16.6080629425798 +225000 ekin = 3.29351563254165 | erot = 2.8433953581414 | epot = -22.12757310355 | etot = -15.9906621128669 +226000 ekin = 3.03135339447922 | erot = 2.08293143143602 | epot = -22.15283624886 | etot = -17.0385514229448 +227000 ekin = 2.50176282992082 | erot = 3.15084128846394 | epot = -22.2250438959744 | etot = -16.5724397775897 +228000 ekin = 2.32013498351673 | erot = 2.67554406359439 | epot = -22.3177515383563 | etot = -17.3220724912452 +229000 ekin = 2.89545450975319 | erot = 2.90735055857068 | epot = -22.4361496683348 | etot = -16.6333446000109 +230000 ekin = 2.28321229485933 | erot = 3.48420465632866 | epot = -22.548785995051 | etot = -16.781369043863 +231000 ekin = 2.0778632375453 | erot = 3.10673973696436 | epot = -22.5896609633152 | etot = -17.4050579888055 +232000 ekin = 2.1202374109541 | erot = 1.98747810033065 | epot = -22.5738924334392 | etot = -18.4661769221544 +233000 ekin = 2.33571877855589 | erot = 2.83585090202738 | epot = -22.5402065195541 | etot = -17.3686368389708 +234000 ekin = 2.10578223747154 | erot = 2.07381218733635 | epot = -22.5507693150833 | etot = -18.3711748902754 +235000 ekin = 2.44321041214394 | erot = 2.80846352304318 | epot = -22.5606929563186 | etot = -17.3090190211315 +236000 ekin = 2.93630791731799 | erot = 3.0631591853173 | epot = -22.4860653874722 | etot = -16.4865982848369 +237000 ekin = 3.21264879506079 | erot = 3.26866508478298 | epot = -22.3683553437862 | etot = -15.8870414639424 +238000 ekin = 2.46595539123277 | erot = 2.32502019506664 | epot = -22.3144456769666 | etot = -17.5234700906672 +239000 ekin = 2.10325864915823 | erot = 2.47631139904042 | epot = -22.3011392921811 | etot = -17.7215692439825 +240000 ekin = 1.77270999777839 | erot = 2.60141429112664 | epot = -22.2344206081543 | etot = -17.8602963192493 +241000 ekin = 1.94952922244078 | erot = 1.39715216866764 | epot = -22.2207225048761 | etot = -18.8740411137677 +242000 ekin = 3.05687991591411 | erot = 2.00862394928705 | epot = -22.2213200390944 | etot = -17.1558161738932 +243000 ekin = 2.86735711945299 | erot = 1.79948118674678 | epot = -22.2697610280427 | etot = -17.6029227218429 +244000 ekin = 2.00525854269389 | erot = 2.36445341214555 | epot = -22.2726788994494 | etot = -17.90296694461 +245000 ekin = 2.28011102404838 | erot = 2.787005205328 | epot = -22.2995433574618 | etot = -17.2324271280854 +246000 ekin = 2.06819738789813 | erot = 2.24624952782285 | epot = -22.2551680110138 | etot = -17.9407210952928 +247000 ekin = 1.69964711256213 | erot = 3.22260619239827 | epot = -22.1916408256116 | etot = -17.2693875206512 +248000 ekin = 1.92997585194759 | erot = 3.61155944514373 | epot = -22.0096484177853 | etot = -16.4681131206939 +249000 ekin = 2.16278530892653 | erot = 3.27771891456709 | epot = -21.8856058980727 | etot = -16.4451016745791 +250000 ekin = 2.32204054211024 | erot = 2.46317574116847 | epot = -21.8028762710592 | etot = -17.0176599877804 +251000 ekin = 1.23768964067254 | erot = 2.24150533762101 | epot = -21.763065707404 | etot = -18.2838707291104 +252000 ekin = 1.79818833522214 | erot = 2.12556386664128 | epot = -21.7586349357285 | etot = -17.8348827338651 +253000 ekin = 2.12809689846393 | erot = 2.59685639208402 | epot = -21.7226495687758 | etot = -16.9976962782278 +254000 ekin = 2.46813261968532 | erot = 2.00391812662869 | epot = -21.7113918037362 | etot = -17.2393410574222 +255000 ekin = 2.3156672908729 | erot = 2.03619058028117 | epot = -21.7265453183257 | etot = -17.3746874471716 +256000 ekin = 2.87223929491326 | erot = 2.61790933826624 | epot = -21.659332511914 | etot = -16.1691838787345 +257000 ekin = 2.85756762932927 | erot = 2.081746739162 | epot = -21.6161821054731 | etot = -16.6768677369819 +258000 ekin = 2.06111021157734 | erot = 2.32748664972428 | epot = -21.5132485706727 | etot = -17.124651709371 +259000 ekin = 2.23305784057759 | erot = 2.88843859953735 | epot = -21.5040039667855 | etot = -16.3825075266705 +260000 ekin = 2.49862397932476 | erot = 2.38336885848389 | epot = -21.488210637319 | etot = -16.6062177995103 +261000 ekin = 2.09280296934734 | erot = 2.39632540029205 | epot = -21.4325331777953 | etot = -16.9434048081559 +262000 ekin = 2.33576913564289 | erot = 2.67273419354397 | epot = -21.3832241450035 | etot = -16.3747208158166 +263000 ekin = 2.20536189489354 | erot = 2.71530627040565 | epot = -21.4329409070981 | etot = -16.5122727417989 +264000 ekin = 2.2858247573423 | erot = 2.76839346219664 | epot = -21.39310844316 | etot = -16.338890223621 +265000 ekin = 1.70928536820409 | erot = 1.79395423442894 | epot = -21.2682341921474 | etot = -17.7649945895144 +266000 ekin = 2.48721735474525 | erot = 2.08745460533224 | epot = -21.1746995817337 | etot = -16.6000276216562 +267000 ekin = 2.69283567987773 | erot = 2.10301910407211 | epot = -21.1705161290062 | etot = -16.3746613450564 +268000 ekin = 3.00000233743719 | erot = 2.80954585635721 | epot = -21.164752112651 | etot = -15.3552039188566 +269000 ekin = 3.50713810468527 | erot = 2.35763817348003 | epot = -21.1537110688984 | etot = -15.2889347907331 +270000 ekin = 3.50686942248863 | erot = 1.86462765875888 | epot = -21.1925508822801 | etot = -15.8210538010326 +271000 ekin = 3.57026082273992 | erot = 2.08172467795384 | epot = -21.2775817182941 | etot = -15.6255962176003 +272000 ekin = 2.4484752533773 | erot = 3.08466485039761 | epot = -21.3619851902072 | etot = -15.8288450864322 +273000 ekin = 2.39748176307241 | erot = 3.13355050446718 | epot = -21.4386234252579 | etot = -15.9075911577183 +274000 ekin = 2.48208144431863 | erot = 2.00552494041967 | epot = -21.4476232953882 | etot = -16.9600169106499 +275000 ekin = 2.48721081149369 | erot = 3.05413598233603 | epot = -21.4713984309062 | etot = -15.9300516370765 +276000 ekin = 2.82709589676966 | erot = 2.88384306577856 | epot = -21.4434590118161 | etot = -15.7325200492679 +277000 ekin = 2.23479555963313 | erot = 2.20310851955638 | epot = -21.3883073251199 | etot = -16.9504032459304 +278000 ekin = 2.81418916407429 | erot = 3.24537052192613 | epot = -21.3155364074003 | etot = -15.2559767213999 +279000 ekin = 2.57366525203699 | erot = 1.81705578305929 | epot = -21.2862101233851 | etot = -16.8954890882888 +280000 ekin = 2.41063464320149 | erot = 1.76282693004731 | epot = -21.2549625280961 | etot = -17.0815009548473 +281000 ekin = 2.58126226070487 | erot = 2.29258221702166 | epot = -21.306394928225 | etot = -16.4325504504985 +282000 ekin = 3.02016903398222 | erot = 2.43094523890341 | epot = -21.4340900724633 | etot = -15.9829757995777 +283000 ekin = 2.59269149790331 | erot = 2.11330689541033 | epot = -21.6296517079942 | etot = -16.9236533146806 +284000 ekin = 2.51704243107537 | erot = 3.13156683036761 | epot = -21.7452694753527 | etot = -16.0966602139097 +285000 ekin = 2.4236537221525 | erot = 1.77228258125507 | epot = -21.8557019037769 | etot = -17.6597656003693 +286000 ekin = 1.9446719552166 | erot = 2.0366097411672 | epot = -21.901435736722 | etot = -17.9201540403382 +287000 ekin = 2.56319670376172 | erot = 2.60867050510166 | epot = -21.90675099349 | etot = -16.7348837846266 +288000 ekin = 2.19574207425738 | erot = 1.69805542160023 | epot = -21.8143855675961 | etot = -17.9205880717385 +289000 ekin = 2.35326278833027 | erot = 1.65840109676146 | epot = -21.6976038565284 | etot = -17.6859399714367 +290000 ekin = 2.3519456177505 | erot = 1.99444238353744 | epot = -21.6551012116075 | etot = -17.3087132103195 +291000 ekin = 1.48585281531715 | erot = 2.66475825861554 | epot = -21.56036793472 | etot = -17.4097568607873 +292000 ekin = 2.10739944756451 | erot = 2.42809824662638 | epot = -21.4451596117638 | etot = -16.9096619175729 +293000 ekin = 2.11618090223716 | erot = 1.86694554151198 | epot = -21.3593625692767 | etot = -17.3762361255276 +294000 ekin = 2.06078090566332 | erot = 2.13941873359476 | epot = -21.2326233100941 | etot = -17.032423670836 +295000 ekin = 2.11467178034793 | erot = 2.3267343667518 | epot = -21.1123588667461 | etot = -16.6709527196464 +296000 ekin = 1.53087058859331 | erot = 2.94008409149153 | epot = -21.2112197533848 | etot = -16.7402650732999 +297000 ekin = 2.52732986791196 | erot = 2.18380855337858 | epot = -21.1955190508786 | etot = -16.4843806295881 +298000 ekin = 1.89033945823196 | erot = 2.02521913176001 | epot = -21.2593750718296 | etot = -17.3438164818376 +299000 ekin = 1.87142873048436 | erot = 1.66404563221549 | epot = -21.2919162310488 | etot = -17.7564418683489 +300000 ekin = 2.23872615546788 | erot = 1.50807257618897 | epot = -21.3339204593826 | etot = -17.5871217277258 +301000 ekin = 1.99965506724558 | erot = 2.00145094516844 | epot = -21.4707589194325 | etot = -17.4696529070184 +302000 ekin = 1.76370349732521 | erot = 2.23787708901487 | epot = -21.5675275978257 | etot = -17.5659470114856 +303000 ekin = 2.69610887251788 | erot = 1.6995722142974 | epot = -21.5563765448092 | etot = -17.1606954579939 +304000 ekin = 2.55447143501921 | erot = 2.02060813090349 | epot = -21.5692327321341 | etot = -16.9941531662114 +305000 ekin = 2.38230604232717 | erot = 2.31489374428114 | epot = -21.5335950166329 | etot = -16.8363952300246 +306000 ekin = 2.07785475765118 | erot = 2.4523066068597 | epot = -21.4550895345847 | etot = -16.9249281700738 +307000 ekin = 3.17130424567278 | erot = 3.29574614566806 | epot = -21.4151535289883 | etot = -14.9481031376474 +308000 ekin = 3.40959217051674 | erot = 2.68389483402973 | epot = -21.4778643688409 | etot = -15.3843773642944 +309000 ekin = 2.36068264180093 | erot = 2.91715332823342 | epot = -21.5794336507741 | etot = -16.3015976807398 +310000 ekin = 2.4995235722922 | erot = 2.36028950896138 | epot = -21.5982142524176 | etot = -16.738401171164 +311000 ekin = 2.53288726180906 | erot = 2.29596940545851 | epot = -21.6418553661547 | etot = -16.8129986988871 +312000 ekin = 2.05123272208704 | erot = 2.92023923411834 | epot = -21.7377547517075 | etot = -16.7662827955022 +313000 ekin = 1.80834719374888 | erot = 2.29357283142125 | epot = -21.7993116362532 | etot = -17.6973916110831 +314000 ekin = 2.30684015099018 | erot = 2.20859462712272 | epot = -21.8029398081388 | etot = -17.2875050300259 +315000 ekin = 1.86413924486173 | erot = 2.14748794238475 | epot = -21.8550418960799 | etot = -17.8434147088335 +316000 ekin = 2.20558056533516 | erot = 3.03447287931582 | epot = -21.8868412075709 | etot = -16.6467877629199 +317000 ekin = 2.47820931125479 | erot = 3.56870099099487 | epot = -21.9902146748519 | etot = -15.9433043726022 +318000 ekin = 2.36582343801679 | erot = 3.01887804681552 | epot = -22.1178732891163 | etot = -16.733171804284 +319000 ekin = 2.40464629760758 | erot = 3.15910789488741 | epot = -22.2289401281565 | etot = -16.6651859356615 +320000 ekin = 1.80206494109346 | erot = 2.83527990295434 | epot = -22.3120263401861 | etot = -17.6746814961383 +321000 ekin = 2.91146951948762 | erot = 2.25772268449837 | epot = -22.3029455835947 | etot = -17.1337533796087 +322000 ekin = 2.8226351296685 | erot = 2.67950826833977 | epot = -22.3041650189947 | etot = -16.8020216209865 +323000 ekin = 2.067323568424 | erot = 2.319752847753 | epot = -22.3338840353559 | etot = -17.9468076191789 +324000 ekin = 2.6012747278288 | erot = 2.58351861537749 | epot = -22.3215168526944 | etot = -17.1367235094881 +325000 ekin = 3.45560055552843 | erot = 2.50162515355505 | epot = -22.1825527777624 | etot = -16.2253270686789 +326000 ekin = 3.51422890604519 | erot = 2.84426061018012 | epot = -22.0201095272525 | etot = -15.6616200110272 +327000 ekin = 2.63551490316295 | erot = 2.20570805472231 | epot = -21.9384479867007 | etot = -17.0972250288154 +328000 ekin = 1.8043914440792 | erot = 2.37599512200968 | epot = -21.861980397642 | etot = -17.6815938315531 +329000 ekin = 2.15766181563134 | erot = 2.45286496267961 | epot = -21.8518523862112 | etot = -17.2413256079002 +330000 ekin = 1.8483425992464 | erot = 2.03367429366601 | epot = -21.768409525242 | etot = -17.8863926323296 +331000 ekin = 2.3531484336258 | erot = 1.80165819621476 | epot = -21.7197009414848 | etot = -17.5648943116443 +332000 ekin = 1.67855936307207 | erot = 2.5334121965131 | epot = -21.7336434355881 | etot = -17.5216718760029 +333000 ekin = 1.60376334688456 | erot = 2.14058675025446 | epot = -21.835637958395 | etot = -18.091287861256 +334000 ekin = 2.26551990081779 | erot = 2.62486254825415 | epot = -21.8794971078471 | etot = -16.9891146587751 +335000 ekin = 2.91208137486081 | erot = 3.11052870452009 | epot = -21.9161692767172 | etot = -15.8935591973363 +336000 ekin = 2.73132973682385 | erot = 2.56213100489412 | epot = -21.8312488568505 | etot = -16.5377881151325 +337000 ekin = 3.15411918141902 | erot = 3.87512819831194 | epot = -21.9061152574783 | etot = -14.8768678777473 +338000 ekin = 2.33141760424507 | erot = 2.13211945089677 | epot = -21.913746111238 | etot = -17.4502090560962 +339000 ekin = 1.71915361945719 | erot = 2.31270220754042 | epot = -21.904207477372 | etot = -17.8723516503744 +340000 ekin = 1.62199393011804 | erot = 3.16990972384471 | epot = -21.8898233676232 | etot = -17.0979197136604 +341000 ekin = 1.71588704296646 | erot = 3.17642860992459 | epot = -21.8345558128149 | etot = -16.9422401599239 +342000 ekin = 1.82178091247658 | erot = 2.58875985611024 | epot = -21.7161502950573 | etot = -17.3056095264705 +343000 ekin = 3.08559255942693 | erot = 2.94813449265471 | epot = -21.7030445300997 | etot = -15.669317478018 +344000 ekin = 2.95985387154984 | erot = 3.1154751585035 | epot = -21.6815483295521 | etot = -15.6062192994987 +345000 ekin = 2.33428072266864 | erot = 2.88044431283017 | epot = -21.6567075042343 | etot = -16.4419824687355 +346000 ekin = 2.02077664062698 | erot = 3.45936833964707 | epot = -21.5877268821218 | etot = -16.1075819018478 +347000 ekin = 2.34924784800441 | erot = 1.93056350805623 | epot = -21.4896151766055 | etot = -17.2098038205448 +348000 ekin = 2.79839267202794 | erot = 2.79408776517963 | epot = -21.4682057474678 | etot = -15.8757253102602 +349000 ekin = 2.33820470114614 | erot = 3.12966318670513 | epot = -21.5603039389198 | etot = -16.0924360510685 +350000 ekin = 2.22383234890832 | erot = 2.38886870388011 | epot = -21.5375784703117 | etot = -16.9248774175233 +351000 ekin = 2.33329735253339 | erot = 2.84447430695179 | epot = -21.5078106306152 | etot = -16.33003897113 +352000 ekin = 2.74923373919408 | erot = 2.76796181793625 | epot = -21.5537134920816 | etot = -16.0365179349512 +353000 ekin = 1.76111836153717 | erot = 2.12255592617518 | epot = -21.5037017999955 | etot = -17.6200275122832 +354000 ekin = 2.29967358188085 | erot = 2.37615363620183 | epot = -21.559257977819 | etot = -16.8834307597364 +355000 ekin = 2.32956787601564 | erot = 2.41406261152025 | epot = -21.5311925684016 | etot = -16.7875620808657 +356000 ekin = 2.99536507165417 | erot = 3.0133786789017 | epot = -21.461213826164 | etot = -15.4524700756081 +357000 ekin = 1.79487551861702 | erot = 2.14781775756832 | epot = -21.4425100027869 | etot = -17.4998167266016 +358000 ekin = 2.06856992699964 | erot = 1.9158505155371 | epot = -21.4597512525557 | etot = -17.475330810019 +359000 ekin = 2.03457633089973 | erot = 2.13725650388114 | epot = -21.434584367242 | etot = -17.2627515324611 +360000 ekin = 2.64289898809605 | erot = 2.45722294398598 | epot = -21.3798303659973 | etot = -16.2797084339152 +361000 ekin = 2.44681633772951 | erot = 2.40323525392197 | epot = -21.4535746870958 | etot = -16.6035230954443 +362000 ekin = 2.27284400709389 | erot = 2.04866562998477 | epot = -21.4444048899961 | etot = -17.1228952529175 +363000 ekin = 3.23945885057604 | erot = 1.79247859381387 | epot = -21.4992698914106 | etot = -16.4673324470207 +364000 ekin = 3.01124200487831 | erot = 2.16495867321708 | epot = -21.5330648567406 | etot = -16.3568641786452 +365000 ekin = 2.51472285580867 | erot = 2.29864111879035 | epot = -21.6252096459669 | etot = -16.8118456713679 +366000 ekin = 2.59356655410022 | erot = 2.21031948632573 | epot = -21.6397726115723 | etot = -16.8358865711464 +367000 ekin = 2.23422490605626 | erot = 1.85375489374336 | epot = -21.7036464131406 | etot = -17.615666613341 +368000 ekin = 2.47747707853682 | erot = 2.36511710555106 | epot = -21.7442459693683 | etot = -16.9016517852804 +369000 ekin = 2.03854183495619 | erot = 2.80790943599038 | epot = -21.829546112742 | etot = -16.9830948417954 +370000 ekin = 2.08495509326204 | erot = 2.15717784784087 | epot = -21.8579547558588 | etot = -17.6158218147559 +371000 ekin = 2.1649158804987 | erot = 2.10731342711637 | epot = -21.750730287247 | etot = -17.4785009796319 +372000 ekin = 1.83416420958724 | erot = 1.90082367490453 | epot = -21.6784224725519 | etot = -17.9434345880602 +373000 ekin = 1.97176482573297 | erot = 1.77796007890949 | epot = -21.6393712386778 | etot = -17.8896463340354 +374000 ekin = 2.89940710658305 | erot = 1.91194262525378 | epot = -21.5337545453636 | etot = -16.7224048135267 +375000 ekin = 2.32339676163341 | erot = 1.92362318361284 | epot = -21.4217091025191 | etot = -17.1746891572728 +376000 ekin = 2.59047552311153 | erot = 2.32394149083979 | epot = -21.4139727856534 | etot = -16.4995557717021 +377000 ekin = 2.24598863840517 | erot = 1.65770205797294 | epot = -21.3405339068232 | etot = -17.4368432104451 +378000 ekin = 2.38351514056703 | erot = 2.54156262207207 | epot = -21.3122380587448 | etot = -16.3871602961057 +379000 ekin = 2.08457212928958 | erot = 2.11819645676889 | epot = -21.2663127721437 | etot = -17.0635441860853 +380000 ekin = 2.62168026009058 | erot = 2.36576073073357 | epot = -21.2469701231192 | etot = -16.259529132295 +381000 ekin = 2.42554871977308 | erot = 2.21588725182519 | epot = -21.2594018196931 | etot = -16.6179658480948 +382000 ekin = 2.04454090532126 | erot = 3.35199327879852 | epot = -21.3507561156204 | etot = -15.9542219315006 +383000 ekin = 2.57756769789846 | erot = 1.58356833947095 | epot = -21.4206473136967 | etot = -17.2595112763272 +384000 ekin = 2.32411392435712 | erot = 2.07034159075996 | epot = -21.425401700327 | etot = -17.03094618521 +385000 ekin = 1.93815279071873 | erot = 3.29970374476252 | epot = -21.4993838182002 | etot = -16.2615272827189 +386000 ekin = 2.10645704249442 | erot = 2.94380940917572 | epot = -21.5050572923383 | etot = -16.4547908406681 +387000 ekin = 2.28625118399721 | erot = 2.404880226949 | epot = -21.4350466670762 | etot = -16.74391525613 +388000 ekin = 2.84183807689895 | erot = 2.72440789072405 | epot = -21.448767296848 | etot = -15.882521329225 +389000 ekin = 3.39750799106372 | erot = 3.08194517695386 | epot = -21.6559630447603 | etot = -15.1765098767427 +390000 ekin = 2.82211920760115 | erot = 2.04880343622589 | epot = -21.7229608878358 | etot = -16.8520382440088 +391000 ekin = 2.25113345866117 | erot = 2.45876014532077 | epot = -21.7793475672488 | etot = -17.0694539632668 +392000 ekin = 2.6777973992177 | erot = 2.75278604715789 | epot = -21.9200377033298 | etot = -16.4894542569542 +393000 ekin = 2.07336639249413 | erot = 1.66102921524042 | epot = -22.0500496423094 | etot = -18.3156540345748 +394000 ekin = 2.1138614951422 | erot = 2.4065490584156 | epot = -22.0647062581752 | etot = -17.5442957046174 +395000 ekin = 2.46967791557607 | erot = 2.46187607744978 | epot = -22.0113006362931 | etot = -17.0797466432672 +396000 ekin = 3.17858061422168 | erot = 1.60030928107608 | epot = -21.9570022338792 | etot = -17.1781123385814 +397000 ekin = 2.37483507726776 | erot = 2.17387816921976 | epot = -21.8769234701935 | etot = -17.3282102237059 +398000 ekin = 2.29815779154461 | erot = 2.2014862703049 | epot = -21.8293641014529 | etot = -17.3297200396034 +399000 ekin = 2.66620669497936 | erot = 2.78316441348845 | epot = -21.7420307764657 | etot = -16.2926596679979 +400000 ekin = 1.8196142363994 | erot = 2.77573291920477 | epot = -21.7225828560707 | etot = -17.1272357004666 +401000 ekin = 2.39347596566753 | erot = 3.11237720134102 | epot = -21.7632198127751 | etot = -16.2573666457665 +402000 ekin = 4.01379092525261 | erot = 3.58756310879361 | epot = -21.6952307126456 | etot = -14.0938766785994 +403000 ekin = 3.64238723358271 | erot = 3.44210139074533 | epot = -21.6932224157202 | etot = -14.6087337913922 +404000 ekin = 2.52116102522202 | erot = 2.99286839639893 | epot = -21.7395466120138 | etot = -16.2255171903929 +405000 ekin = 2.80514548558626 | erot = 3.09807228440149 | epot = -21.809681120553 | etot = -15.9064633505653 +406000 ekin = 2.32696376764902 | erot = 2.03572639782902 | epot = -21.9111381639248 | etot = -17.5484479984468 +407000 ekin = 2.33504128016395 | erot = 1.91320949168965 | epot = -21.9359478399848 | etot = -17.6876970681312 +408000 ekin = 1.90942025822265 | erot = 2.20375631379574 | epot = -21.9849314014528 | etot = -17.8717548294344 +409000 ekin = 1.98818542800297 | erot = 1.95540808206523 | epot = -22.0378349759701 | etot = -18.0942414659019 +410000 ekin = 1.59823476401333 | erot = 1.91272967852491 | epot = -22.0830507565096 | etot = -18.5720863139714 +411000 ekin = 1.87320182179615 | erot = 2.46575148951076 | epot = -22.1911106440468 | etot = -17.8521573327399 +412000 ekin = 2.51909186028136 | erot = 2.65534868642724 | epot = -22.281680067606 | etot = -17.1072395208974 +413000 ekin = 2.80929435327118 | erot = 3.19888285052217 | epot = -22.1907679968741 | etot = -16.1825907930808 +414000 ekin = 2.79014519733558 | erot = 2.7251519541093 | epot = -22.144863024243 | etot = -16.6295658727981 +415000 ekin = 2.46789019087319 | erot = 2.24891720770208 | epot = -22.1977268949425 | etot = -17.4809194963672 +416000 ekin = 3.30766536008866 | erot = 1.55878918639505 | epot = -22.1694878213559 | etot = -17.3030332748722 +417000 ekin = 3.95074944679108 | erot = 2.44780201516577 | epot = -22.1018895242095 | etot = -15.7033380622526 +418000 ekin = 2.77340936693415 | erot = 2.68993840817536 | epot = -21.977327562767 | etot = -16.5139797876575 +419000 ekin = 2.38275203991917 | erot = 2.97769109273478 | epot = -21.9010102007429 | etot = -16.5405670680889 +420000 ekin = 1.80397709765343 | erot = 1.82715488758969 | epot = -21.8849019003165 | etot = -18.2537699150734 +421000 ekin = 1.35294173647286 | erot = 1.7746327595132 | epot = -21.8324727162455 | etot = -18.7048982202595 +422000 ekin = 1.39101035408781 | erot = 2.74626781088313 | epot = -21.8922044238521 | etot = -17.7549262588811 +423000 ekin = 1.58313118355036 | erot = 3.0798858727609 | epot = -21.9303489156376 | etot = -17.2673318593263 +424000 ekin = 2.38308976422853 | erot = 2.0290563283423 | epot = -22.0003513420112 | etot = -17.5882052494403 +425000 ekin = 2.32292982636642 | erot = 2.54472792699355 | epot = -22.0461884305753 | etot = -17.1785306772154 +426000 ekin = 2.07274921207622 | erot = 3.12068562025985 | epot = -21.9899604929779 | etot = -16.7965256606419 +427000 ekin = 2.16499158921497 | erot = 2.43609860560844 | epot = -21.883756502818 | etot = -17.2826663079946 +428000 ekin = 1.81001230881454 | erot = 1.6518491031194 | epot = -21.8651168729134 | etot = -18.4032554609795 +429000 ekin = 1.67080799563552 | erot = 2.55829004033943 | epot = -21.823203822061 | etot = -17.5941057860861 +430000 ekin = 2.68658781224627 | erot = 2.8591925337156 | epot = -21.8545360487503 | etot = -16.3087557027885 +431000 ekin = 2.77334901985549 | erot = 1.57746917070686 | epot = -21.8360353910944 | etot = -17.485217200532 +432000 ekin = 2.50244674166436 | erot = 1.60779258881598 | epot = -21.7381087453319 | etot = -17.6278694148516 +433000 ekin = 1.85649371322473 | erot = 2.4917335891794 | epot = -21.7919912827364 | etot = -17.4437639803323 +434000 ekin = 2.89302367450635 | erot = 2.7989004560269 | epot = -21.923157505168 | etot = -16.2312333746348 +435000 ekin = 3.67647442700572 | erot = 1.38588132381276 | epot = -22.1019777057281 | etot = -17.0396219549097 +436000 ekin = 3.05510329104703 | erot = 2.00142902882896 | epot = -22.1034257027066 | etot = -17.0468933828306 +437000 ekin = 3.2334117289381 | erot = 1.78346855436481 | epot = -22.1137020887251 | etot = -17.0968218054222 +438000 ekin = 2.86378458795303 | erot = 1.84588842157479 | epot = -22.072414124752 | etot = -17.3627411152242 +439000 ekin = 2.41407153953135 | erot = 2.70066632790346 | epot = -22.0535011599236 | etot = -16.9387632924888 +440000 ekin = 2.22110309163132 | erot = 3.0167468581899 | epot = -22.0773629228072 | etot = -16.839512972986 +441000 ekin = 2.8952003347941 | erot = 2.87911130379518 | epot = -22.2098492363511 | etot = -16.4355375977618 +442000 ekin = 2.05598301233622 | erot = 1.73562369066667 | epot = -22.2689079268812 | etot = -18.4773012238783 +443000 ekin = 1.86650631344267 | erot = 2.00816178040311 | epot = -22.3072964279925 | etot = -18.4326283341467 +444000 ekin = 2.06088560705618 | erot = 2.15265011198712 | epot = -22.3186686701219 | etot = -18.1051329510786 +445000 ekin = 2.10029110633057 | erot = 2.2800331405132 | epot = -22.3739249314238 | etot = -17.9936006845801 +446000 ekin = 2.42121462246176 | erot = 2.85365097104764 | epot = -22.4030820729314 | etot = -17.128216479422 +447000 ekin = 2.19905370994782 | erot = 2.98216231903379 | epot = -22.4760062523442 | etot = -17.2947902233625 +448000 ekin = 2.35344530580996 | erot = 2.94496431571713 | epot = -22.4927466941727 | etot = -17.1943370726456 +449000 ekin = 2.39032460069844 | erot = 2.92889137252356 | epot = -22.5027878081879 | etot = -17.1835718349659 +450000 ekin = 1.87543018481826 | erot = 1.69603328668916 | epot = -22.4562462785528 | etot = -18.8847828070454 +451000 ekin = 2.01850498861611 | erot = 1.92812989993404 | epot = -22.4817672986218 | etot = -18.5351324100716 +452000 ekin = 1.36652609658347 | erot = 1.87105620810406 | epot = -22.4501755877893 | etot = -19.2125932831018 +453000 ekin = 2.0599225820261 | erot = 2.56027964608567 | epot = -22.2765869721545 | etot = -17.6563847440428 +454000 ekin = 1.47421749728914 | erot = 2.19120144206327 | epot = -22.1381671023588 | etot = -18.4727481630064 +455000 ekin = 1.65550022307771 | erot = 2.72165814308168 | epot = -21.9904394751434 | etot = -17.613281108984 +456000 ekin = 2.34827062603187 | erot = 2.00722438151074 | epot = -21.9105114729144 | etot = -17.5550164653718 +457000 ekin = 2.01338249991754 | erot = 2.37170378033695 | epot = -21.8819790372449 | etot = -17.4968927569904 +458000 ekin = 1.72815421955305 | erot = 2.26329746701056 | epot = -21.9116044050661 | etot = -17.9201527185024 +459000 ekin = 2.48347398227002 | erot = 2.32376196929941 | epot = -21.9949404038568 | etot = -17.1877044522874 +460000 ekin = 2.18770854699575 | erot = 2.00081662918322 | epot = -21.9585322440375 | etot = -17.7700070678586 +461000 ekin = 2.27716435663744 | erot = 2.9019565626907 | epot = -21.8877682177659 | etot = -16.7086472984378 +462000 ekin = 2.61244889701715 | erot = 1.79757533309513 | epot = -21.9143949779912 | etot = -17.5043707478789 +463000 ekin = 2.55684814656524 | erot = 3.31200610027657 | epot = -21.8497749242034 | etot = -15.9809206773616 +464000 ekin = 2.15312235839157 | erot = 2.38947690136822 | epot = -21.7825241097983 | etot = -17.2399248500385 +465000 ekin = 2.5257577253008 | erot = 3.61331808321477 | epot = -21.70727052519 | etot = -15.5681947166744 +466000 ekin = 1.97943618964772 | erot = 2.88688528337621 | epot = -21.7222514097774 | etot = -16.8559299367535 +467000 ekin = 1.62882257493983 | erot = 2.60892282315519 | epot = -21.8080861041928 | etot = -17.5703407060978 +468000 ekin = 1.09823854644375 | erot = 3.35073251937299 | epot = -21.8523811012329 | etot = -17.4034100354162 +469000 ekin = 1.70229597385131 | erot = 2.7588984072639 | epot = -21.8665756757502 | etot = -17.405381294635 +470000 ekin = 1.85844768422772 | erot = 2.8706546217625 | epot = -21.9036130079376 | etot = -17.1745107019474 +471000 ekin = 2.74399539924327 | erot = 2.34943354955083 | epot = -21.9543989717239 | etot = -16.8609700229298 +472000 ekin = 2.7182617922689 | erot = 2.13581917182001 | epot = -22.0449294707038 | etot = -17.1908485066149 +473000 ekin = 2.29380642077304 | erot = 2.07595163501546 | epot = -22.0706135180041 | etot = -17.7008554622156 +474000 ekin = 2.22690782122656 | erot = 2.1647059901395 | epot = -22.0704871162386 | etot = -17.6788733048726 +475000 ekin = 2.4978679533329 | erot = 2.09510196885223 | epot = -22.0509742163569 | etot = -17.4580042941718 +476000 ekin = 2.20264299239668 | erot = 1.76757923556403 | epot = -21.9427521555982 | etot = -17.9725299276375 +477000 ekin = 2.45872237399503 | erot = 2.38426997478539 | epot = -21.9051474088983 | etot = -17.0621550601178 +478000 ekin = 1.89905964030889 | erot = 2.04864356713722 | epot = -21.9114508304737 | etot = -17.9637476230276 +479000 ekin = 2.27133902137491 | erot = 3.08755197682257 | epot = -21.8872829373266 | etot = -16.5283919391291 +480000 ekin = 1.67015605151468 | erot = 2.76560365045837 | epot = -21.8968158425889 | etot = -17.4610561406158 +481000 ekin = 1.81882995680354 | erot = 2.94136105971067 | epot = -21.8571304925407 | etot = -17.0969394760265 +482000 ekin = 2.15305069632653 | erot = 2.07327897823918 | epot = -21.8152992914385 | etot = -17.5889696168728 +483000 ekin = 1.50004535981758 | erot = 1.99364343935404 | epot = -21.7843644990947 | etot = -18.2906756999231 +484000 ekin = 1.85234844255529 | erot = 2.34000231202781 | epot = -21.8614293841666 | etot = -17.6690786295835 +485000 ekin = 1.64682178328831 | erot = 2.50437862576679 | epot = -21.8969405008956 | etot = -17.7457400918405 +486000 ekin = 1.86104257115938 | erot = 2.15995925522771 | epot = -21.8879397421696 | etot = -17.8669379157825 +487000 ekin = 2.34639026339217 | erot = 3.11622773972825 | epot = -21.9707194220382 | etot = -16.5081014189178 +488000 ekin = 2.27484994031488 | erot = 3.28147617368226 | epot = -21.9426475486812 | etot = -16.3863214346841 +489000 ekin = 2.38811933287365 | erot = 2.56070014238266 | epot = -21.8600861168089 | etot = -16.9112666415526 +490000 ekin = 2.12976254880773 | erot = 3.54525746010289 | epot = -21.7617637919249 | etot = -16.0867437830143 +491000 ekin = 2.20850764560417 | erot = 2.48919239454317 | epot = -21.6468680069132 | etot = -16.9491679667658 +492000 ekin = 2.43957739853024 | erot = 2.76323186690378 | epot = -21.6230951653168 | etot = -16.4202858998828 +493000 ekin = 1.79391622496105 | erot = 2.29052518470042 | epot = -21.6945975278841 | etot = -17.6101561182226 +494000 ekin = 2.11542949642227 | erot = 3.01313865872481 | epot = -21.7637004472039 | etot = -16.6351322920568 +495000 ekin = 2.1568591957283 | erot = 2.49005677705245 | epot = -21.8783556810053 | etot = -17.2314397082246 +496000 ekin = 2.06037552826019 | erot = 2.60698629104699 | epot = -21.9276220332962 | etot = -17.260260213989 +497000 ekin = 2.52228141248763 | erot = 1.710130192768 | epot = -21.8769629373864 | etot = -17.6445513321307 +498000 ekin = 2.15394500805411 | erot = 1.78777085700022 | epot = -21.8243748366056 | etot = -17.8826589715513 +499000 ekin = 3.01296343053108 | erot = 1.73934813146708 | epot = -21.8392632680439 | etot = -17.0869517060458 +500000 ekin = 2.76642119718551 | erot = 2.50182215373002 | epot = -21.830671988603 | etot = -16.5624286376875 +501000 ekin = 2.69367571720338 | erot = 2.99042817784739 | epot = -21.7039103667138 | etot = -16.0198064716631 +502000 ekin = 1.91666556639459 | erot = 3.89815239299714 | epot = -21.5845300715443 | etot = -15.7697121121525 +503000 ekin = 1.80513448090424 | erot = 2.94463129244922 | epot = -21.408846856306 | etot = -16.6590810829525 +504000 ekin = 1.70082883689617 | erot = 3.04312463877848 | epot = -21.3315058298563 | etot = -16.5875523541817 +505000 ekin = 2.75953000022913 | erot = 2.14635942194519 | epot = -21.3525103549444 | etot = -16.4466209327701 +506000 ekin = 2.29728093923375 | erot = 2.04403144683579 | epot = -21.3794572010067 | etot = -17.0381448149372 +507000 ekin = 3.17636857959624 | erot = 2.42164349794529 | epot = -21.4731108320934 | etot = -15.8750987545519 +508000 ekin = 2.53590109429522 | erot = 2.52790695399208 | epot = -21.6300410847596 | etot = -16.5662330364723 +509000 ekin = 2.12748393236722 | erot = 2.83071060777933 | epot = -21.7781347526393 | etot = -16.8199402124927 +510000 ekin = 2.16138023827908 | erot = 1.44739524871434 | epot = -21.8661383228762 | etot = -18.2573628358828 +511000 ekin = 2.5432337386743 | erot = 2.77108674378182 | epot = -21.9670096484361 | etot = -16.65268916598 +512000 ekin = 2.32820226144235 | erot = 2.8042493163404 | epot = -22.0177071813425 | etot = -16.8852556035598 +513000 ekin = 2.47700215188743 | erot = 2.17127792631492 | epot = -22.0110285387343 | etot = -17.3627484605319 +514000 ekin = 2.76651136580707 | erot = 2.55680467976047 | epot = -22.0909970005814 | etot = -16.7676809550138 +515000 ekin = 2.5202331965388 | erot = 1.82499891391154 | epot = -22.1712715169565 | etot = -17.8260394065062 +516000 ekin = 2.81741012640848 | erot = 2.22255273815334 | epot = -22.2621950124766 | etot = -17.2222321479148 +517000 ekin = 2.03287831599844 | erot = 2.04932227860395 | epot = -22.2794486174447 | etot = -18.1972480228423 +518000 ekin = 2.18753527424292 | erot = 2.76011341951323 | epot = -22.2667176836093 | etot = -17.3190689898532 +519000 ekin = 2.23127004412533 | erot = 2.23036422155453 | epot = -22.3641437250361 | etot = -17.9025094593562 +520000 ekin = 1.88835704965194 | erot = 2.20137678015021 | epot = -22.4547788180201 | etot = -18.365044988218 +521000 ekin = 2.57911594310157 | erot = 1.87216207270883 | epot = -22.6071563154982 | etot = -18.1558782996878 +522000 ekin = 3.47551915105823 | erot = 1.7762374523623 | epot = -22.6852629490162 | etot = -17.4335063455956 +523000 ekin = 2.84545293485784 | erot = 2.47507537559667 | epot = -22.727728352182 | etot = -17.4072000417275 +524000 ekin = 2.40278895519472 | erot = 2.37529684497552 | epot = -22.6643160930411 | etot = -17.8862302928709 +525000 ekin = 1.59507033575009 | erot = 2.61508341973268 | epot = -22.5633164974795 | etot = -18.3531627419968 +526000 ekin = 1.67007684014044 | erot = 1.59545284095808 | epot = -22.511319978416 | etot = -19.2457902973175 +527000 ekin = 2.19667533945247 | erot = 1.93330231246752 | epot = -22.4181345854017 | etot = -18.2881569334817 +528000 ekin = 2.6386695788743 | erot = 2.84200507572115 | epot = -22.4271496272375 | etot = -16.946474972642 +529000 ekin = 2.71685924097597 | erot = 3.01195511036354 | epot = -22.4607209136928 | etot = -16.7319065623533 +530000 ekin = 2.59646038482582 | erot = 2.1317692819235 | epot = -22.3209630404852 | etot = -17.5927333737358 +531000 ekin = 2.96818211550215 | erot = 2.35836906019033 | epot = -22.2240561584028 | etot = -16.8975049827103 +532000 ekin = 2.54400448114086 | erot = 2.32266423688292 | epot = -22.2383323718678 | etot = -17.3716636538441 +533000 ekin = 2.47235456553948 | erot = 2.96337386592411 | epot = -22.2434312615742 | etot = -16.8077028301106 +534000 ekin = 2.104894788263 | erot = 2.03894640697441 | epot = -22.2624131617689 | etot = -18.1185719665315 +535000 ekin = 3.76811893478762 | erot = 2.64694643296526 | epot = -22.2342741399369 | etot = -15.819208772184 +536000 ekin = 2.78932048770646 | erot = 1.95046774407585 | epot = -22.1710588414062 | etot = -17.4312706096239 +537000 ekin = 2.84547413963846 | erot = 2.6235440651257 | epot = -22.0792539675812 | etot = -16.610235762817 +538000 ekin = 2.67615418297317 | erot = 2.08962546790895 | epot = -21.9560559397441 | etot = -17.190276288862 +539000 ekin = 2.73041224389434 | erot = 2.35761678189143 | epot = -22.0360310245606 | etot = -16.9480019987748 +540000 ekin = 2.45513520817505 | erot = 2.4980712479617 | epot = -22.1997448500024 | etot = -17.2465383938656 +541000 ekin = 3.48268229748523 | erot = 2.77797330372245 | epot = -22.2939060084685 | etot = -16.0332504072608 +542000 ekin = 2.48960436886327 | erot = 2.87332479229809 | epot = -22.3004887690915 | etot = -16.9375596079301 +543000 ekin = 2.34699181381528 | erot = 2.86167842257193 | epot = -22.3027783678197 | etot = -17.0941081314325 +544000 ekin = 2.22918134297116 | erot = 1.4682792461716 | epot = -22.2757921511235 | etot = -18.5783315619807 +545000 ekin = 2.45393652663684 | erot = 2.14178562937392 | epot = -22.2696521197313 | etot = -17.6739299637206 +546000 ekin = 1.98434977645849 | erot = 2.24144093113159 | epot = -22.232171992891 | etot = -18.0063812853009 +547000 ekin = 2.56230350196472 | erot = 1.8957462591202 | epot = -22.2013923967025 | etot = -17.7433426356176 +548000 ekin = 1.72907614338158 | erot = 1.64127030305735 | epot = -22.1897325934373 | etot = -18.8193861469984 +549000 ekin = 1.95696682165776 | erot = 2.64539988943055 | epot = -22.3281210018679 | etot = -17.7257542907796 +550000 ekin = 1.80672944936439 | erot = 1.58554489058937 | epot = -22.4379557312283 | etot = -19.0456813912745 +551000 ekin = 2.19785864069661 | erot = 2.26344341600386 | epot = -22.4944444264338 | etot = -18.0331423697333 +552000 ekin = 2.074442528674 | erot = 2.49246441473273 | epot = -22.5313734934249 | etot = -17.9644665500182 +553000 ekin = 2.94841939583913 | erot = 2.1230978630074 | epot = -22.5870982488507 | etot = -17.5155809900042 +554000 ekin = 2.86687820100223 | erot = 1.9428729838172 | epot = -22.755332978123 | etot = -17.9455817933036 +555000 ekin = 2.43102414091851 | erot = 2.28708167460996 | epot = -22.8409516497233 | etot = -18.1228458341949 +556000 ekin = 2.31020008885682 | erot = 2.55815314755913 | epot = -22.8777743355338 | etot = -18.0094210991179 +557000 ekin = 2.81359485404958 | erot = 1.42586137655665 | epot = -22.93912738 | etot = -18.6996711493938 +558000 ekin = 2.7970970853355 | erot = 1.99545051650404 | epot = -22.9823826800611 | etot = -18.1898350782216 +559000 ekin = 3.34842854089643 | erot = 2.30939572175805 | epot = -23.0558646505447 | etot = -17.3980403878902 +560000 ekin = 3.12583165184862 | erot = 2.33613566970363 | epot = -23.0537007225862 | etot = -17.591733401034 +561000 ekin = 2.9127609673679 | erot = 2.07459481236913 | epot = -22.982260765434 | etot = -17.994904985697 +562000 ekin = 3.33017095598494 | erot = 2.52215992853225 | epot = -22.8889363116257 | etot = -17.0366054271086 +563000 ekin = 2.70200701416854 | erot = 1.64770113379199 | epot = -22.8712722594835 | etot = -18.521564111523 +564000 ekin = 2.82953631474813 | erot = 2.52900560163798 | epot = -22.8387855460795 | etot = -17.4802436296934 +565000 ekin = 2.67999888917708 | erot = 2.05091800967453 | epot = -22.7937507048715 | etot = -18.0628338060199 +566000 ekin = 2.32986557500305 | erot = 2.16379904557213 | epot = -22.8028233873669 | etot = -18.3091587667917 +567000 ekin = 1.92319601586312 | erot = 2.83258522428556 | epot = -22.7588270107033 | etot = -18.0030457705546 +568000 ekin = 2.1767237164987 | erot = 2.23391201707386 | epot = -22.7857243432792 | etot = -18.3750886097066 +569000 ekin = 2.44197408396629 | erot = 2.6515953630557 | epot = -22.7197314796374 | etot = -17.6261620326154 +570000 ekin = 2.43177406209051 | erot = 1.89764945519458 | epot = -22.6963472615904 | etot = -18.3669237443054 +571000 ekin = 2.86160521289847 | erot = 2.96804382024775 | epot = -22.6961835038031 | etot = -16.8665344706569 +572000 ekin = 1.92662919536387 | erot = 3.79135909534691 | epot = -22.6587081618987 | etot = -16.940719871188 +573000 ekin = 2.40137439242946 | erot = 2.29982613356341 | epot = -22.6365074046858 | etot = -17.935306878693 +574000 ekin = 1.68882589350908 | erot = 2.3209740449249 | epot = -22.6783832960445 | etot = -18.6685833576105 +575000 ekin = 1.85490665091732 | erot = 1.8564080891142 | epot = -22.7444448136904 | etot = -19.0331300736588 +576000 ekin = 3.24775679594035 | erot = 2.9556926821431 | epot = -22.6991990620437 | etot = -16.4957495839603 +577000 ekin = 2.89423151645282 | erot = 2.87486712706735 | epot = -22.628436560802 | etot = -16.8593379172818 +578000 ekin = 2.4046091667757 | erot = 2.78216711024699 | epot = -22.4348874817265 | etot = -17.2481112047039 +579000 ekin = 2.40580528046576 | erot = 1.9955781448253 | epot = -22.288913673667 | etot = -17.887530248376 +580000 ekin = 2.69817090358906 | erot = 1.94741864170502 | epot = -22.1754486864787 | etot = -17.5298591411846 +581000 ekin = 2.06309668646281 | erot = 2.97621367011722 | epot = -22.0670098600828 | etot = -17.0276995035027 +582000 ekin = 2.33869527454826 | erot = 3.07898324506955 | epot = -21.9478320300713 | etot = -16.5301535104535 +583000 ekin = 2.23428959741495 | erot = 2.68476693088864 | epot = -21.837983720672 | etot = -16.9189271923684 +584000 ekin = 2.94321016295282 | erot = 2.59995039730549 | epot = -21.7517635625832 | etot = -16.2086030023248 +585000 ekin = 2.36063475490835 | erot = 2.49112677628938 | epot = -21.7173359488816 | etot = -16.8655744176839 +586000 ekin = 3.56583702163525 | erot = 2.02487858259688 | epot = -21.7707868137138 | etot = -16.1800712094817 +587000 ekin = 3.53727585853243 | erot = 1.9725893265202 | epot = -21.7665121756112 | etot = -16.2566469905585 +588000 ekin = 2.82339556293757 | erot = 1.59340504807046 | epot = -21.7545319340972 | etot = -17.3377313230892 +589000 ekin = 2.31627310139818 | erot = 2.20582604523299 | epot = -21.8199173705563 | etot = -17.2978182239252 +590000 ekin = 2.57616671531331 | erot = 1.72768273328208 | epot = -21.8427138199642 | etot = -17.5388643713688 +591000 ekin = 1.91473306171853 | erot = 3.80604384238379 | epot = -21.9351393124187 | etot = -16.2143624083164 +592000 ekin = 2.11222958764659 | erot = 2.84208333850205 | epot = -21.9639458839076 | etot = -17.0096329577589 +593000 ekin = 1.66462149590471 | erot = 2.46217253451014 | epot = -21.9921445323971 | etot = -17.8653505019822 +594000 ekin = 1.86314045588476 | erot = 2.37275936142268 | epot = -22.1149191228505 | etot = -17.879019305543 +595000 ekin = 1.6397125755004 | erot = 2.1497024679856 | epot = -22.2960530768755 | etot = -18.5066380333895 +596000 ekin = 1.86247376576131 | erot = 1.5693809542787 | epot = -22.4014957466218 | etot = -18.9696410265818 +597000 ekin = 2.210739014067 | erot = 2.3087175693751 | epot = -22.4599242604733 | etot = -17.9404676770312 +598000 ekin = 1.8660134932493 | erot = 3.02311727399809 | epot = -22.5165298316334 | etot = -17.627399064386 +599000 ekin = 2.86271635930755 | erot = 2.19928854437227 | epot = -22.536599708025 | etot = -17.4745948043452 +600000 ekin = 2.65062163067179 | erot = 2.14533898812782 | epot = -22.4620537969303 | etot = -17.6660931781307 +601000 ekin = 2.97018864875202 | erot = 3.19824090103877 | epot = -22.3271949752462 | etot = -16.1587654254554 +602000 ekin = 2.93416893709001 | erot = 2.68627449040958 | epot = -22.2245183728173 | etot = -16.6040749453177 +603000 ekin = 2.5987545006459 | erot = 2.71301833029982 | epot = -22.1705323477201 | etot = -16.8587595167744 +604000 ekin = 1.79059859762797 | erot = 2.11515305424796 | epot = -22.1931056020217 | etot = -18.2873539501458 +605000 ekin = 1.82914051863723 | erot = 2.27656979248766 | epot = -22.2183915784731 | etot = -18.1126812673482 +606000 ekin = 2.33864125390345 | erot = 2.204164937778 | epot = -22.1617656383863 | etot = -17.6189594467048 +607000 ekin = 2.72666217259876 | erot = 2.97710334336218 | epot = -22.1572786906588 | etot = -16.4535131746978 +608000 ekin = 2.45226937954678 | erot = 2.41232790919959 | epot = -22.1263051367364 | etot = -17.2617078479901 +609000 ekin = 1.91032127854288 | erot = 2.62712516529567 | epot = -22.0127581830193 | etot = -17.4753117391807 +610000 ekin = 3.01319055031108 | erot = 2.17098104720965 | epot = -21.930499629869 | etot = -16.7463280323483 +611000 ekin = 2.44410994437293 | erot = 2.75159061185424 | epot = -21.9258193850468 | etot = -16.7301188288197 +612000 ekin = 2.50271115837174 | erot = 2.16817640692169 | epot = -21.9676183236645 | etot = -17.2967307583711 +613000 ekin = 3.01842230632868 | erot = 2.12784419676567 | epot = -22.0277467117807 | etot = -16.8814802086864 +614000 ekin = 2.25331711369829 | erot = 2.99334048390158 | epot = -22.0701464667307 | etot = -16.8234888691309 +615000 ekin = 1.66376443031995 | erot = 2.63613776051569 | epot = -21.9985978951916 | etot = -17.698695704356 +616000 ekin = 1.89454248699046 | erot = 2.87318355169532 | epot = -22.0041678369046 | etot = -17.2364417982189 +617000 ekin = 2.14789714287838 | erot = 2.51249074123957 | epot = -22.0251474680604 | etot = -17.3647595839425 +618000 ekin = 3.11174934178844 | erot = 2.74374306269141 | epot = -21.980284295602 | etot = -16.1247918911221 +619000 ekin = 3.41036213968179 | erot = 2.10616794159728 | epot = -21.9557959924962 | etot = -16.4392659112171 +620000 ekin = 4.28430989238205 | erot = 2.19572475327593 | epot = -21.9033881020935 | etot = -15.4233534564355 +621000 ekin = 3.095687767491 | erot = 2.55794040804605 | epot = -21.8286763731363 | etot = -16.1750481975993 +622000 ekin = 2.76030419206697 | erot = 2.60754397958254 | epot = -21.7459002641757 | etot = -16.3780520925262 +623000 ekin = 2.87269212022169 | erot = 2.90401311950186 | epot = -21.5853226709315 | etot = -15.8086174312079 +624000 ekin = 2.01889500087932 | erot = 3.41825755609791 | epot = -21.4095311686242 | etot = -15.972378611647 +625000 ekin = 2.87966631754697 | erot = 2.69115421564283 | epot = -21.2859406043045 | etot = -15.7151200711147 +626000 ekin = 2.56087279949319 | erot = 2.15801254335177 | epot = -21.2329175358055 | etot = -16.5140321929606 +627000 ekin = 2.30197939613517 | erot = 2.40176668957967 | epot = -21.2932794652839 | etot = -16.589533379569 +628000 ekin = 2.23988628353727 | erot = 2.75332535542195 | epot = -21.4558642198861 | etot = -16.4626525809268 +629000 ekin = 2.20891060851904 | erot = 1.97036896055006 | epot = -21.6109313731644 | etot = -17.4316518040953 +630000 ekin = 2.48711004105954 | erot = 2.14055508379566 | epot = -21.6286281269545 | etot = -17.0009630020993 +631000 ekin = 2.05035510102044 | erot = 1.78519131042561 | epot = -21.633635046353 | etot = -17.798088634907 +632000 ekin = 1.65439924450982 | erot = 3.28310987077496 | epot = -21.6999899301469 | etot = -16.7624808148621 +633000 ekin = 2.34657988531209 | erot = 2.34109631044869 | epot = -21.8317647703271 | etot = -17.1440885745664 +634000 ekin = 2.31570267703931 | erot = 2.471293173825 | epot = -21.8814211467029 | etot = -17.0944252958386 +635000 ekin = 1.99068848818427 | erot = 3.35493927676214 | epot = -21.9111632351734 | etot = -16.565535470227 +636000 ekin = 2.5015676385862 | erot = 2.48847742334419 | epot = -21.8752689055209 | etot = -16.8852238435905 +637000 ekin = 2.76558055064046 | erot = 2.80410341825293 | epot = -21.7874464522772 | etot = -16.2177624833838 +638000 ekin = 2.45488734924466 | erot = 2.81516363335622 | epot = -21.897362338598 | etot = -16.6273113559971 +639000 ekin = 1.89221088715375 | erot = 2.13319565970052 | epot = -21.932098303477 | etot = -17.9066917566227 +640000 ekin = 2.12173400886946 | erot = 3.32302167857403 | epot = -21.8808288554836 | etot = -16.4360731680401 +641000 ekin = 2.09554541112562 | erot = 2.23098450754968 | epot = -21.9203390995502 | etot = -17.5938091808749 +642000 ekin = 2.28696138506763 | erot = 2.67378976619349 | epot = -21.9723604262128 | etot = -17.0116092749517 +643000 ekin = 2.74450005384908 | erot = 2.20403941809548 | epot = -21.9235240791533 | etot = -16.9749846072088 +644000 ekin = 2.87909523138453 | erot = 3.40688779630214 | epot = -21.9417833997402 | etot = -15.6558003720535 +645000 ekin = 2.38284095628021 | erot = 2.10846397463902 | epot = -21.8306349073152 | etot = -17.339329976396 +646000 ekin = 2.68568471833193 | erot = 1.8085210536706 | epot = -21.6853054888873 | etot = -17.1910997168848 +647000 ekin = 2.44462012552757 | erot = 2.00446720103467 | epot = -21.4974635292911 | etot = -17.0483762027288 +648000 ekin = 2.22150753159449 | erot = 1.69679185313772 | epot = -21.5947311257684 | etot = -17.6764317410362 +649000 ekin = 2.55943952639507 | erot = 1.77203724563615 | epot = -22.016770390185 | etot = -17.6852936181538 +650000 ekin = 2.7234725572106 | erot = 2.20418229003755 | epot = -22.1594214535889 | etot = -17.2317666063407 +651000 ekin = 2.25383373914402 | erot = 3.26326768595798 | epot = -22.2274805933885 | etot = -16.7103791682865 +652000 ekin = 2.35810253390822 | erot = 2.29591208392313 | epot = -22.2332195197311 | etot = -17.5792049018997 +653000 ekin = 2.06421004499471 | erot = 2.1417184547457 | epot = -22.2265612208312 | etot = -18.0206327210908 +654000 ekin = 2.30460304373657 | erot = 1.85567946278894 | epot = -22.2521914868228 | etot = -18.0919089802973 +655000 ekin = 2.11188824015111 | erot = 1.79072614414006 | epot = -22.2262193909715 | etot = -18.3236050066803 +656000 ekin = 2.44561836830367 | erot = 2.32567811025775 | epot = -22.1872376286341 | etot = -17.4159411500727 +657000 ekin = 2.45751083141108 | erot = 2.86439216413734 | epot = -22.1805503246548 | etot = -16.8586473291064 +658000 ekin = 2.49955432693124 | erot = 2.85472680235227 | epot = -22.1390040132353 | etot = -16.7847228839518 +659000 ekin = 3.37980090980363 | erot = 2.77552992994233 | epot = -21.9898923341708 | etot = -15.8345614944249 +660000 ekin = 2.6941462621918 | erot = 1.99094454704574 | epot = -21.839770569098 | etot = -17.1546797598605 +661000 ekin = 2.21049176877594 | erot = 2.52393650500608 | epot = -21.6857326790217 | etot = -16.9513044052397 +662000 ekin = 2.06962867519899 | erot = 2.53976085175021 | epot = -21.6239147287108 | etot = -17.0145252017616 +663000 ekin = 2.27770295544224 | erot = 2.30124717941155 | epot = -21.5870186127932 | etot = -17.0080684779394 +664000 ekin = 2.39061717453214 | erot = 1.87616423363735 | epot = -21.4930500427881 | etot = -17.2262686346187 +665000 ekin = 2.66924405123179 | erot = 2.29240983153227 | epot = -21.4402310096658 | etot = -16.4785771269017 +666000 ekin = 1.66318176263893 | erot = 2.30827907651666 | epot = -21.3477804932103 | etot = -17.3763196540548 +667000 ekin = 1.65573830146343 | erot = 2.8261361193353 | epot = -21.2651811028886 | etot = -16.7833066820899 +668000 ekin = 2.50126196238916 | erot = 3.29062396521939 | epot = -21.1310768281354 | etot = -15.3391909005269 +669000 ekin = 1.61008562219097 | erot = 2.65727107854378 | epot = -21.0513800034042 | etot = -16.7840233026694 +670000 ekin = 2.21851826153844 | erot = 2.60770568109394 | epot = -20.9727942140714 | etot = -16.146570271439 +671000 ekin = 2.25905318343359 | erot = 2.15965495575029 | epot = -20.920836534986 | etot = -16.5021283958021 +672000 ekin = 1.93426342346647 | erot = 1.65365047668441 | epot = -20.8333028169839 | etot = -17.245388916833 +673000 ekin = 1.880896686753 | erot = 2.07483128120029 | epot = -20.79952620348 | etot = -16.8437982355267 +674000 ekin = 2.06783468057301 | erot = 2.16234064938726 | epot = -20.8176950919606 | etot = -16.5875197620003 +675000 ekin = 2.03952283590142 | erot = 2.48129689359269 | epot = -20.8297865902612 | etot = -16.3089668607671 +676000 ekin = 2.44687523374789 | erot = 2.77932995735251 | epot = -20.8513819036485 | etot = -15.6251767125481 +677000 ekin = 2.18851088067448 | erot = 2.6192892566419 | epot = -20.8589021998565 | etot = -16.0511020625401 +678000 ekin = 2.13451298865477 | erot = 2.78742961560772 | epot = -20.7380850837789 | etot = -15.8161424795164 +679000 ekin = 2.15556981522704 | erot = 2.17593910434841 | epot = -20.629255081746 | etot = -16.2977461621706 +680000 ekin = 2.0771745141444 | erot = 2.68436897198806 | epot = -20.6512705044545 | etot = -15.889727018322 +681000 ekin = 2.16836766753576 | erot = 1.82666294843077 | epot = -20.7392652191906 | etot = -16.744234603224 +682000 ekin = 3.01810965188601 | erot = 2.39774897550361 | epot = -20.7185667085479 | etot = -15.3027080811583 +683000 ekin = 2.84169666492797 | erot = 2.09885122074905 | epot = -20.7261705834808 | etot = -15.7856226978037 +684000 ekin = 1.9625035286937 | erot = 2.99543980855394 | epot = -20.7697045673731 | etot = -15.8117612301254 +685000 ekin = 1.50086016290167 | erot = 2.04478648729578 | epot = -20.7788952528481 | etot = -17.2332486026506 +686000 ekin = 2.3009298353038 | erot = 2.55442118756325 | epot = -20.7673358731011 | etot = -15.9119848502341 +687000 ekin = 1.86053862979306 | erot = 2.84846934037481 | epot = -20.7009117540898 | etot = -15.9919037839219 +688000 ekin = 2.56859020075852 | erot = 2.23263295871676 | epot = -20.6563366249257 | etot = -15.8551134654504 +689000 ekin = 2.7493014170063 | erot = 2.68327386026116 | epot = -20.8092642099637 | etot = -15.3766889326963 +690000 ekin = 2.67477310841297 | erot = 2.52397256899153 | epot = -21.0730303416649 | etot = -15.8742846642604 +691000 ekin = 2.28465281003006 | erot = 2.52273866559282 | epot = -21.2401157605126 | etot = -16.4327242848897 +692000 ekin = 2.42087744380444 | erot = 3.24812320332686 | epot = -21.2665776826931 | etot = -15.5975770355618 +693000 ekin = 2.37642605279041 | erot = 2.99546830568891 | epot = -21.3330277418611 | etot = -15.9611333833818 +694000 ekin = 2.69750178365984 | erot = 2.53085866970816 | epot = -21.521485598392 | etot = -16.293125145024 +695000 ekin = 2.49230316198816 | erot = 1.18105864485318 | epot = -21.6959912399269 | etot = -18.0226294330856 +696000 ekin = 1.86075498586631 | erot = 1.46501529683133 | epot = -21.6808441671222 | etot = -18.3550738844245 +697000 ekin = 2.40460770445908 | erot = 2.10461647488794 | epot = -21.7143559347048 | etot = -17.2051317553578 +698000 ekin = 2.32098148261586 | erot = 1.91506962097515 | epot = -21.7787361369849 | etot = -17.5426850333939 +699000 ekin = 2.44943497732062 | erot = 2.56143482106644 | epot = -21.7638026578475 | etot = -16.7529328594605 +700000 ekin = 2.13119890669415 | erot = 2.28802336161954 | epot = -21.6714710604343 | etot = -17.2522487921206 +701000 ekin = 2.15013169314239 | erot = 2.18565847708907 | epot = -21.5488216255628 | etot = -17.2130314553313 +702000 ekin = 1.57482438035702 | erot = 1.99931097090508 | epot = -21.5047640382371 | etot = -17.930628686975 +703000 ekin = 2.08829522236785 | erot = 2.17557396869524 | epot = -21.5242713758434 | etot = -17.2604021847803 +704000 ekin = 2.82144699483839 | erot = 1.94479401958833 | epot = -21.5462466947694 | etot = -16.7800056803427 +705000 ekin = 2.81019786745821 | erot = 2.16662483548889 | epot = -21.497690476826 | etot = -16.5208677738789 +706000 ekin = 1.97639068263159 | erot = 2.31468002405233 | epot = -21.494117475981 | etot = -17.2030467692971 +707000 ekin = 1.90740387464487 | erot = 2.04436544372037 | epot = -21.5505486138142 | etot = -17.5987792954489 +708000 ekin = 2.4927128838246 | erot = 2.15829540621563 | epot = -21.5728746117359 | etot = -16.9218663216957 +709000 ekin = 2.89296518644075 | erot = 2.58120965850485 | epot = -21.6152997801578 | etot = -16.1411249352122 +710000 ekin = 2.18515172086139 | erot = 2.27924743097097 | epot = -21.5865916502444 | etot = -17.122192498412 +711000 ekin = 2.31589231212299 | erot = 1.40143925977899 | epot = -21.6089597508522 | etot = -17.8916281789502 +712000 ekin = 2.55835611026778 | erot = 2.27281573655802 | epot = -21.7227687229586 | etot = -16.8915968761328 +713000 ekin = 1.95615391137192 | erot = 2.3180685223896 | epot = -21.8059432402922 | etot = -17.5317208065307 +714000 ekin = 2.56238583099812 | erot = 2.10850361056242 | epot = -21.8681675013087 | etot = -17.1972780597481 +715000 ekin = 2.42321114653449 | erot = 3.74023135295615 | epot = -21.8498336266088 | etot = -15.6863911271181 +716000 ekin = 2.83316600532177 | erot = 2.84850242081136 | epot = -21.7640231598546 | etot = -16.0823547337214 +717000 ekin = 3.45113934412558 | erot = 3.20598462177201 | epot = -21.667790662391 | etot = -15.0106666964934 +718000 ekin = 3.10736232683018 | erot = 3.94031338601797 | epot = -21.5629179727886 | etot = -14.5152422599405 +719000 ekin = 2.38564322644681 | erot = 2.95089811755838 | epot = -21.5481188237003 | etot = -16.2115774796951 +720000 ekin = 2.22543420991222 | erot = 3.14305432696276 | epot = -21.5381615962024 | etot = -16.1696730593274 +721000 ekin = 1.71709109813907 | erot = 2.23939430363989 | epot = -21.4645851946691 | etot = -17.5080997928902 +722000 ekin = 1.93213958129581 | erot = 2.81573218276728 | epot = -21.4896847080113 | etot = -16.7418129439482 +723000 ekin = 2.3814534534689 | erot = 2.55666957995948 | epot = -21.4374887927968 | etot = -16.4993657593684 +724000 ekin = 1.74740284448188 | erot = 2.4555617568904 | epot = -21.4125175551609 | etot = -17.2095529537886 +725000 ekin = 2.29233638352032 | erot = 2.9526701477774 | epot = -21.4751392844086 | etot = -16.2301327531109 +726000 ekin = 1.63503646092182 | erot = 2.30649262262117 | epot = -21.5156851039584 | etot = -17.5741560204154 +727000 ekin = 2.46705454176008 | erot = 3.19802987014479 | epot = -21.5382715508196 | etot = -15.8731871389148 +728000 ekin = 2.21709576272191 | erot = 2.16616227421244 | epot = -21.5244744557248 | etot = -17.1412164187904 +729000 ekin = 1.89396537247993 | erot = 1.66596987620967 | epot = -21.5644109232526 | etot = -18.004475674563 +730000 ekin = 1.78155182892059 | erot = 2.15399661961713 | epot = -21.5594738957829 | etot = -17.6239254472452 +731000 ekin = 2.16713092512296 | erot = 2.96875570154118 | epot = -21.4952326145865 | etot = -16.3593459879223 +732000 ekin = 2.40927355189018 | erot = 2.27189990077002 | epot = -21.3831563581627 | etot = -16.7019829055024 +733000 ekin = 3.04824198143784 | erot = 2.57289903054807 | epot = -21.429005165309 | etot = -15.8078641533231 +734000 ekin = 2.36703883022855 | erot = 2.04468815017469 | epot = -21.4926214065432 | etot = -17.0808944261399 +735000 ekin = 2.13292788677937 | erot = 1.55097035487251 | epot = -21.5455592190822 | etot = -17.8616609774303 +736000 ekin = 2.13562110082196 | erot = 3.45795834862287 | epot = -21.6515763333194 | etot = -16.0579968838746 +737000 ekin = 1.73550703692746 | erot = 3.58781244645382 | epot = -21.6785680654269 | etot = -16.3552485820456 +738000 ekin = 2.01136680767019 | erot = 2.50533140705366 | epot = -21.7068415263434 | etot = -17.1901433116196 +739000 ekin = 1.85122466968333 | erot = 2.19323904324285 | epot = -21.7211705032462 | etot = -17.6767067903201 +740000 ekin = 2.84677298867337 | erot = 2.79086338446698 | epot = -21.7460997683893 | etot = -16.108463395249 +741000 ekin = 2.47281769013274 | erot = 2.90867674862121 | epot = -21.8038806031312 | etot = -16.4223861643772 +742000 ekin = 2.74212748781964 | erot = 3.26601844940295 | epot = -21.9417105639309 | etot = -15.9335646267083 +743000 ekin = 2.23337436613032 | erot = 3.20752099935254 | epot = -22.0769938861091 | etot = -16.6360985206262 +744000 ekin = 2.01007582963959 | erot = 3.79208398827071 | epot = -22.1581491314472 | etot = -16.3559893135369 +745000 ekin = 3.14168435406402 | erot = 2.32756039064277 | epot = -22.1552791709709 | etot = -16.6860344262642 +746000 ekin = 2.96147960587595 | erot = 2.64919778641529 | epot = -22.131657657659 | etot = -16.5209802653678 +747000 ekin = 2.31713973406909 | erot = 2.0538838502724 | epot = -22.1362115743712 | etot = -17.7651879900297 +748000 ekin = 2.36228107661837 | erot = 2.41530550223615 | epot = -22.1703943251347 | etot = -17.3928077462802 +749000 ekin = 2.07006713072585 | erot = 2.7743291960411 | epot = -22.1708421357978 | etot = -17.3264458090308 +750000 ekin = 1.65834656870048 | erot = 2.38415657369843 | epot = -22.2465520170919 | etot = -18.204048874693 +751000 ekin = 1.79302728344389 | erot = 2.827102160061 | epot = -22.3488339479635 | etot = -17.7287045044586 +752000 ekin = 1.35555517803007 | erot = 1.46019783589209 | epot = -22.4342877547318 | etot = -19.6185347408096 +753000 ekin = 1.88586262445723 | erot = 2.44014879801272 | epot = -22.3837690917336 | etot = -18.0577576692636 +754000 ekin = 1.74745498380874 | erot = 2.73612011854199 | epot = -22.2852965474798 | etot = -17.8017214451291 +755000 ekin = 2.39590781949902 | erot = 2.41019902787154 | epot = -22.2066358684386 | etot = -17.400529021068 +756000 ekin = 1.83745653598818 | erot = 2.79024351605605 | epot = -22.133592240187 | etot = -17.5058921881428 +757000 ekin = 1.97281200687049 | erot = 2.57792722235948 | epot = -22.0604464398181 | etot = -17.5097072105881 +758000 ekin = 1.18945619136922 | erot = 2.72372183682492 | epot = -21.9899494795137 | etot = -18.0767714513196 +759000 ekin = 2.16230453116658 | erot = 1.39722896511084 | epot = -22.0003304659983 | etot = -18.4407969697208 +760000 ekin = 2.57253050230035 | erot = 2.33269711137819 | epot = -22.0357457302398 | etot = -17.1305181165612 +761000 ekin = 2.08545216810511 | erot = 2.24940559703297 | epot = -22.1132097744113 | etot = -17.7783520092733 +762000 ekin = 2.13509249172209 | erot = 1.66078369856518 | epot = -22.1380840935026 | etot = -18.3422079032154 +763000 ekin = 2.42851727622128 | erot = 3.36016749294484 | epot = -22.2079173436287 | etot = -16.4192325744626 +764000 ekin = 2.84703530894743 | erot = 2.79172375883345 | epot = -22.2143624032421 | etot = -16.5756033354612 +765000 ekin = 1.81325658345262 | erot = 2.77448180912351 | epot = -22.1194010453623 | etot = -17.5316626527862 +766000 ekin = 2.64831101430988 | erot = 2.3138164970859 | epot = -21.9919179324216 | etot = -17.0297904210258 +767000 ekin = 2.58949745571041 | erot = 2.86718473216884 | epot = -21.9087370669524 | etot = -16.4520548790732 +768000 ekin = 1.86313167956692 | erot = 2.78552244417217 | epot = -21.9381577980074 | etot = -17.2895036742683 +769000 ekin = 2.40162376419982 | erot = 2.31402374045875 | epot = -22.0373843590672 | etot = -17.3217368544087 +770000 ekin = 2.49146487205159 | erot = 3.23101926076328 | epot = -22.1439576198693 | etot = -16.4214734870544 +771000 ekin = 2.33226337742861 | erot = 2.27787220200643 | epot = -22.1812213688414 | etot = -17.5710857894063 +772000 ekin = 2.28990016215835 | erot = 2.99389364569332 | epot = -22.2765115340955 | etot = -16.9927177262439 +773000 ekin = 2.23002457595115 | erot = 1.82240115552767 | epot = -22.3379686916384 | etot = -18.2855429601596 +774000 ekin = 2.82350297312971 | erot = 2.21054815770298 | epot = -22.331524297742 | etot = -17.2974731669093 +775000 ekin = 1.82305982105504 | erot = 1.87100336542221 | epot = -22.2729891281483 | etot = -18.578925941671 +776000 ekin = 1.39169167990077 | erot = 3.16027505319296 | epot = -22.2459295451276 | etot = -17.6939628120339 +777000 ekin = 1.6265637770548 | erot = 2.80881827044756 | epot = -22.1611617112313 | etot = -17.7257796637289 +778000 ekin = 1.49436478903862 | erot = 2.24161236856226 | epot = -22.1732646444852 | etot = -18.4372874868843 +779000 ekin = 1.88107404119766 | erot = 1.90732846459751 | epot = -22.2125828989308 | etot = -18.4241803931357 +780000 ekin = 1.70209634464211 | erot = 2.30515299210351 | epot = -22.2800747799124 | etot = -18.2728254431668 +781000 ekin = 2.12615575710868 | erot = 2.5606535839807 | epot = -22.3657963731658 | etot = -17.6789870320765 +782000 ekin = 2.60319344794517 | erot = 1.9571688066736 | epot = -22.278889588664 | etot = -17.7185273340452 +783000 ekin = 2.19489638548848 | erot = 2.9003350616753 | epot = -22.2004563501245 | etot = -17.1052249029607 +784000 ekin = 2.84914111009349 | erot = 2.24051018422878 | epot = -22.2093010900996 | etot = -17.1196497957773 +785000 ekin = 3.14240765153577 | erot = 2.92860772919915 | epot = -22.2500274240077 | etot = -16.1790120432728 +786000 ekin = 2.83372300736036 | erot = 3.44593690351849 | epot = -22.2923595270367 | etot = -16.0126996161579 +787000 ekin = 2.41074903520556 | erot = 3.01381650302092 | epot = -22.2329745868673 | etot = -16.8084090486408 +788000 ekin = 1.99557665602945 | erot = 2.01600225895996 | epot = -22.1996915458458 | etot = -18.1881126308564 +789000 ekin = 2.46258971641133 | erot = 2.27406771625316 | epot = -22.1314921413931 | etot = -17.3948347087286 +790000 ekin = 3.5794195002921 | erot = 2.82440864812442 | epot = -22.0691321886934 | etot = -15.6653040402769 +791000 ekin = 3.1240271028451 | erot = 2.42401718962737 | epot = -22.0808685046086 | etot = -16.5328242121361 +792000 ekin = 3.95429056548242 | erot = 1.97241939137157 | epot = -22.0156932891881 | etot = -16.0889833323341 +793000 ekin = 2.26828416500901 | erot = 2.58677202552917 | epot = -21.9219598803777 | etot = -17.0669036898395 +794000 ekin = 2.16106559150924 | erot = 2.44310931274122 | epot = -21.7619518452423 | etot = -17.1577769409919 +795000 ekin = 1.62519700428841 | erot = 2.41826691867446 | epot = -21.6012749849542 | etot = -17.5578110619913 +796000 ekin = 2.18377144801669 | erot = 2.13093440679001 | epot = -21.4820337714693 | etot = -17.1673279166626 +797000 ekin = 1.81427862345353 | erot = 1.99534051513419 | epot = -21.4739195915569 | etot = -17.6643004529692 +798000 ekin = 2.2201219513299 | erot = 2.51363796316553 | epot = -21.5008270155092 | etot = -16.7670671010138 +799000 ekin = 1.88984581553595 | erot = 2.87047971528298 | epot = -21.4708608053325 | etot = -16.7105352745136 +800000 ekin = 2.14235800297794 | erot = 2.35196377273805 | epot = -21.3792596865246 | etot = -16.8849379108086 +801000 ekin = 1.84302686949433 | erot = 1.65480855802629 | epot = -21.2211741734437 | etot = -17.7233387459231 +802000 ekin = 2.20305615004888 | erot = 2.22355768328245 | epot = -21.1073599995259 | etot = -16.6807461661946 +803000 ekin = 2.64836814873033 | erot = 1.90761871804858 | epot = -21.0752041885471 | etot = -16.5192173217682 +804000 ekin = 2.34495845479317 | erot = 2.89112045330492 | epot = -21.0176734836814 | etot = -15.7815945755833 +805000 ekin = 1.79915640284781 | erot = 2.71685844764875 | epot = -20.8858433761952 | etot = -16.3698285256987 +806000 ekin = 1.74992507845556 | erot = 2.08517047523252 | epot = -20.8503301901419 | etot = -17.0152346364538 +807000 ekin = 1.57172452594494 | erot = 1.70422569898767 | epot = -20.9092333967053 | etot = -17.6332831717727 +808000 ekin = 2.08106901002531 | erot = 2.4036706521883 | epot = -20.9858691795981 | etot = -16.5011295173845 +809000 ekin = 2.61736488835992 | erot = 1.51251405170843 | epot = -20.9790910298502 | etot = -16.8492120897819 +810000 ekin = 3.07344763503492 | erot = 2.65428122600395 | epot = -20.896297890317 | etot = -15.1685690292781 +811000 ekin = 3.028899831017 | erot = 3.61686315729187 | epot = -20.939661602879 | etot = -14.2938986145701 +812000 ekin = 2.13832655324419 | erot = 2.7919099294265 | epot = -21.0260005012597 | etot = -16.095764018589 +813000 ekin = 2.19077235410927 | erot = 3.16158040032406 | epot = -21.2169108164964 | etot = -15.8645580620631 +814000 ekin = 1.70775111413747 | erot = 2.98436840501864 | epot = -21.3089511890131 | etot = -16.6168316698569 +815000 ekin = 2.14630779714624 | erot = 2.27335416843263 | epot = -21.3099230783927 | etot = -16.8902611128138 +816000 ekin = 2.70331501775258 | erot = 1.53093796189124 | epot = -21.3384418834226 | etot = -17.1041889037788 +817000 ekin = 2.55738086811903 | erot = 2.58558173150041 | epot = -21.4691891608916 | etot = -16.3262265612722 +818000 ekin = 2.27829786328906 | erot = 2.26089725682103 | epot = -21.5162183667694 | etot = -16.9770232466593 +819000 ekin = 2.10478260130361 | erot = 3.02380855832961 | epot = -21.5292309310153 | etot = -16.4006397713821 +820000 ekin = 2.50608188233135 | erot = 2.71783485224719 | epot = -21.5036816055507 | etot = -16.2797648709722 +821000 ekin = 2.62609848062629 | erot = 2.55164634943844 | epot = -21.478766185164 | etot = -16.3010213550993 +822000 ekin = 3.63941681915299 | erot = 2.20246894917129 | epot = -21.4688230156577 | etot = -15.6269372473334 +823000 ekin = 3.58953515450024 | erot = 2.73556206545619 | epot = -21.4650227341943 | etot = -15.1399255142378 +824000 ekin = 4.11304720722591 | erot = 3.2917459513548 | epot = -21.4062011377905 | etot = -14.0014079792098 +825000 ekin = 2.90620097853796 | erot = 3.46409084826251 | epot = -21.2436944546109 | etot = -14.8734026278105 +826000 ekin = 1.72188438195169 | erot = 1.97028277378148 | epot = -21.0473904580338 | etot = -17.3552233023007 +827000 ekin = 1.9124069409458 | erot = 2.55760488338657 | epot = -20.9206700763425 | etot = -16.4506582520101 +828000 ekin = 2.38145056979363 | erot = 2.55544957149182 | epot = -20.8204865756543 | etot = -15.8835864343689 +829000 ekin = 2.24733826946605 | erot = 1.78474837345228 | epot = -20.7084449579388 | etot = -16.6763583150204 +830000 ekin = 2.52795893691035 | erot = 2.34146724282711 | epot = -20.5883731027638 | etot = -15.7189469230264 +831000 ekin = 2.68310001004752 | erot = 2.07407005901145 | epot = -20.4364451382899 | etot = -15.679275069231 +832000 ekin = 2.6732342426401 | erot = 2.02167788192499 | epot = -20.3691783993746 | etot = -15.6742662748095 +833000 ekin = 2.55071664949192 | erot = 2.59972899624767 | epot = -20.3036213925319 | etot = -15.1531757467923 +834000 ekin = 2.87089088359563 | erot = 2.32463192225235 | epot = -20.2984653371648 | etot = -15.1029425313168 +835000 ekin = 2.77558903596269 | erot = 2.73757154391999 | epot = -20.4022293845421 | etot = -14.8890688046595 +836000 ekin = 2.57713146919653 | erot = 2.85322310545496 | epot = -20.5403137141641 | etot = -15.1099591395126 +837000 ekin = 1.78075406754283 | erot = 1.97503243561096 | epot = -20.5889142070484 | etot = -16.8331277038946 +838000 ekin = 1.98032617531701 | erot = 2.7982946707394 | epot = -20.6049667376349 | etot = -15.8263458915785 +839000 ekin = 2.0003179521848 | erot = 2.70198331564815 | epot = -20.5921495833285 | etot = -15.8898483154955 +840000 ekin = 1.70031236242703 | erot = 2.95685689490568 | epot = -20.6678372916037 | etot = -16.010668034271 +841000 ekin = 2.77705100359315 | erot = 2.84742847205069 | epot = -20.7929304121763 | etot = -15.1684509365325 +842000 ekin = 2.54393458307436 | erot = 2.87172695192627 | epot = -20.8173418291016 | etot = -15.401680294101 +843000 ekin = 2.00273625390939 | erot = 2.63437491598434 | epot = -20.8053999188197 | etot = -16.1682887489259 +844000 ekin = 1.52900749569349 | erot = 1.92882434140971 | epot = -20.8427655387949 | etot = -17.3849337016917 +845000 ekin = 2.27176799938834 | erot = 2.308436365406 | epot = -20.9384881501645 | etot = -16.3582837853702 +846000 ekin = 2.06718804989496 | erot = 2.33108662324981 | epot = -21.008503215967 | etot = -16.6102285428222 +847000 ekin = 2.457310325364 | erot = 2.64112097293887 | epot = -20.9624761048838 | etot = -15.8640448065809 +848000 ekin = 2.13894899278459 | erot = 1.46487099434192 | epot = -20.9909626022984 | etot = -17.3871426151719 +849000 ekin = 2.0007946308419 | erot = 2.48568109050424 | epot = -20.9995492646628 | etot = -16.5130735433167 +850000 ekin = 2.54186297995285 | erot = 2.66929613872204 | epot = -20.9906717645298 | etot = -15.7795126458549 +851000 ekin = 2.16443404123472 | erot = 2.92830981454153 | epot = -20.9932718794597 | etot = -15.9005280236835 +852000 ekin = 2.48255398040851 | erot = 2.46238001266592 | epot = -21.018749118108 | etot = -16.0738151250336 +853000 ekin = 2.41541467016921 | erot = 2.97520224443385 | epot = -20.9598722543997 | etot = -15.5692553397966 +854000 ekin = 2.35150751079563 | erot = 2.85453387569363 | epot = -20.8693696367608 | etot = -15.6633282502715 +855000 ekin = 2.36749640703667 | erot = 2.0675340835823 | epot = -20.8980197782034 | etot = -16.4629892875844 +856000 ekin = 2.52164598863741 | erot = 2.75265020302047 | epot = -20.800830948998 | etot = -15.5265347573401 +857000 ekin = 2.55862872070476 | erot = 3.03030828592914 | epot = -20.6910887919773 | etot = -15.1021517853434 +858000 ekin = 3.12628251408762 | erot = 2.1455460426107 | epot = -20.6394579492303 | etot = -15.367629392532 +859000 ekin = 2.91259413572113 | erot = 2.23773675238284 | epot = -20.6611486479508 | etot = -15.5108177598468 +860000 ekin = 2.88318377110752 | erot = 1.51972062646443 | epot = -20.6828066069552 | etot = -16.2799022093833 +861000 ekin = 2.33529167415754 | erot = 2.85116617791259 | epot = -20.6796212139896 | etot = -15.4931633619195 +862000 ekin = 3.06091745354043 | erot = 1.86960550588563 | epot = -20.7257485328209 | etot = -15.7952255733949 +863000 ekin = 2.88295223464283 | erot = 1.77743902656171 | epot = -20.8340328987095 | etot = -16.173641637505 +864000 ekin = 2.95602292127633 | erot = 2.6505641071531 | epot = -21.016295456145 | etot = -15.4097084277156 +865000 ekin = 3.3172549369506 | erot = 2.24347319046513 | epot = -21.1441095096619 | etot = -15.5833813822461 +866000 ekin = 2.8446879555804 | erot = 3.16802464112883 | epot = -21.2275167371632 | etot = -15.214804140454 +867000 ekin = 2.74149808612435 | erot = 3.09628634794253 | epot = -21.2140642048229 | etot = -15.376279770756 +868000 ekin = 2.19141484864809 | erot = 2.23765996064101 | epot = -21.1661691183494 | etot = -16.7370943090603 +869000 ekin = 2.92726848075923 | erot = 2.49663936074752 | epot = -21.1109612585256 | etot = -15.6870534170189 +870000 ekin = 2.47986538741064 | erot = 2.11907230969515 | epot = -21.0900293946685 | etot = -16.4910916975627 +871000 ekin = 2.18342640526418 | erot = 2.37474045896628 | epot = -20.9804914418025 | etot = -16.422324577572 +872000 ekin = 1.52873571215978 | erot = 2.08908078804674 | epot = -20.9343176993392 | etot = -17.3165011991327 +873000 ekin = 1.39281578471524 | erot = 2.29034780878957 | epot = -21.0007866828842 | etot = -17.3176230893794 +874000 ekin = 1.40786554880768 | erot = 2.77007970032348 | epot = -21.160084274243 | etot = -16.9821390251118 +875000 ekin = 1.18320018517441 | erot = 2.7305884288351 | epot = -21.2959059488291 | etot = -17.3821173348196 +876000 ekin = 1.8300189393038 | erot = 2.99586941144887 | epot = -21.3298635968753 | etot = -16.5039752461226 +877000 ekin = 2.38032906471076 | erot = 2.03722695211227 | epot = -21.4152790752831 | etot = -16.99772305846 +878000 ekin = 2.1293851684127 | erot = 1.75666654131943 | epot = -21.412657760354 | etot = -17.5266060506219 +879000 ekin = 2.23837299177368 | erot = 2.71307243504657 | epot = -21.4006541150457 | etot = -16.4492086882254 +880000 ekin = 2.68032631557358 | erot = 2.78439945590096 | epot = -21.4462782448912 | etot = -15.9815524734167 +881000 ekin = 2.86810525851389 | erot = 2.35959915589952 | epot = -21.4314549447334 | etot = -16.20375053032 +882000 ekin = 2.33172283615115 | erot = 2.17176020371467 | epot = -21.369535469283 | etot = -16.8660524294172 +883000 ekin = 2.36331150998289 | erot = 1.97634374053966 | epot = -21.1748990104138 | etot = -16.8352437598913 +884000 ekin = 2.53782271833829 | erot = 2.25243670168427 | epot = -21.0795767771653 | etot = -16.2893173571427 +885000 ekin = 2.86057103069745 | erot = 2.27462544190307 | epot = -21.0782171958267 | etot = -15.9430207232262 +886000 ekin = 3.17034195996096 | erot = 1.74832646729409 | epot = -21.1280719510453 | etot = -16.2094035237903 +887000 ekin = 2.66023408534638 | erot = 2.49426802108016 | epot = -21.1909579488462 | etot = -16.0364558424197 +888000 ekin = 2.14156056158802 | erot = 2.83065920295552 | epot = -21.2749898508176 | etot = -16.302770086274 +889000 ekin = 2.13776380125426 | erot = 2.19994227158624 | epot = -21.1902576201104 | etot = -16.8525515472699 +890000 ekin = 1.76446650263826 | erot = 2.97354753014624 | epot = -21.2518724314555 | etot = -16.513858398671 +891000 ekin = 1.64433607192947 | erot = 2.28044235221045 | epot = -21.3759471910581 | etot = -17.4511687669181 +892000 ekin = 1.97381907006142 | erot = 2.35969977765342 | epot = -21.5200869372681 | etot = -17.1865680895533 +893000 ekin = 1.77998159671209 | erot = 1.83959134574388 | epot = -21.5960425863495 | etot = -17.9764696438935 +894000 ekin = 2.8098996128374 | erot = 2.80337844303785 | epot = -21.6896955865519 | etot = -16.0764175306767 +895000 ekin = 2.03570642281182 | erot = 2.73641442629084 | epot = -21.77632807541 | etot = -17.0042072263074 +896000 ekin = 1.6670401968188 | erot = 2.55842313387756 | epot = -21.9079691828366 | etot = -17.6825058521403 +897000 ekin = 1.79364820755772 | erot = 2.35937074837063 | epot = -22.0466195733302 | etot = -17.8936006174018 +898000 ekin = 1.84103348909591 | erot = 2.4159698011209 | epot = -22.0792153246985 | etot = -17.8222120344817 +899000 ekin = 1.6644807831865 | erot = 3.06295573986192 | epot = -22.0050930291629 | etot = -17.2776565061145 +900000 ekin = 2.15301263014261 | erot = 2.62503812958044 | epot = -21.9769631774149 | etot = -17.1989124176918 +901000 ekin = 2.43323525076021 | erot = 2.69661561775585 | epot = -22.0455467285607 | etot = -16.9156958600446 +902000 ekin = 2.57983518470479 | erot = 2.40634661051271 | epot = -22.0504126836938 | etot = -17.0642308884763 +903000 ekin = 2.38804084084236 | erot = 2.40369143268286 | epot = -22.0548572254258 | etot = -17.2631249519006 +904000 ekin = 1.9975679938241 | erot = 3.15736733739655 | epot = -22.0783783499621 | etot = -16.9234430187414 +905000 ekin = 2.28042135995781 | erot = 2.20746001153526 | epot = -22.092475444409 | etot = -17.604594072916 +906000 ekin = 2.49914497220395 | erot = 1.67106173041057 | epot = -22.0649292741971 | etot = -17.8947225715826 +907000 ekin = 2.34170753461351 | erot = 2.16830189815579 | epot = -21.9182395193391 | etot = -17.4082300865698 +908000 ekin = 2.83101675354561 | erot = 2.39226452568031 | epot = -21.9393923471479 | etot = -16.7161110679219 +909000 ekin = 3.13519044247878 | erot = 2.07053636961478 | epot = -22.044039894957 | etot = -16.8383130828634 +910000 ekin = 2.91492350277448 | erot = 3.54269221448408 | epot = -22.1774209001616 | etot = -15.719805182903 +911000 ekin = 1.86299522014884 | erot = 2.75425299355676 | epot = -22.2318842654016 | etot = -17.614636051696 +912000 ekin = 2.64270620869814 | erot = 1.86916034984858 | epot = -22.2816929482531 | etot = -17.7698263897064 +913000 ekin = 2.45835259040075 | erot = 2.03343540339216 | epot = -22.4051980318983 | etot = -17.9134100381054 +914000 ekin = 2.01630257583653 | erot = 3.01931541129968 | epot = -22.505580829989 | etot = -17.4699628428528 +915000 ekin = 2.73550820750709 | erot = 2.14051989379169 | epot = -22.5067223019054 | etot = -17.6306942006067 +916000 ekin = 2.38833694849903 | erot = 3.26236542376325 | epot = -22.5299732656691 | etot = -16.8792708934068 +917000 ekin = 2.21211072529667 | erot = 2.24425221182159 | epot = -22.5175498112378 | etot = -18.0611868741195 +918000 ekin = 2.11721632678553 | erot = 2.05681940825278 | epot = -22.4485798442659 | etot = -18.2745441092275 +919000 ekin = 2.6606540164524 | erot = 2.41853759346262 | epot = -22.4819256778217 | etot = -17.4027340679066 +920000 ekin = 3.26471044916532 | erot = 2.75531911342505 | epot = -22.5858600689149 | etot = -16.5658305063245 +921000 ekin = 2.72028388628927 | erot = 1.9696059637128 | epot = -22.639440275186 | etot = -17.949550425184 +922000 ekin = 1.43428549123066 | erot = 1.52428475569853 | epot = -22.6914991306332 | etot = -19.732928883704 +923000 ekin = 1.67603986848274 | erot = 1.86522020655464 | epot = -22.7510571233686 | etot = -19.2097970483313 +924000 ekin = 2.15000311118185 | erot = 1.53327070095755 | epot = -22.722341324193 | etot = -19.0390675120536 +925000 ekin = 2.27769316315993 | erot = 1.3558291477729 | epot = -22.6317669747038 | etot = -18.9982446637709 +926000 ekin = 2.0037075380337 | erot = 2.07123237010034 | epot = -22.5811533157097 | etot = -18.5062134075756 +927000 ekin = 2.5163142824884 | erot = 1.98711239136866 | epot = -22.6957752134474 | etot = -18.1923485395904 +928000 ekin = 2.57502157703452 | erot = 2.51449316644151 | epot = -22.8486668477058 | etot = -17.7591521042298 +929000 ekin = 2.66015175923782 | erot = 1.82991995656989 | epot = -22.8894816710891 | etot = -18.3994099552814 +930000 ekin = 2.41758548277495 | erot = 2.00977019739402 | epot = -22.9023129289068 | etot = -18.4749572487378 +931000 ekin = 3.01936517399357 | erot = 2.11115283295647 | epot = -22.8598478032752 | etot = -17.7293297963252 +932000 ekin = 2.34904883629147 | erot = 1.87134929534042 | epot = -22.900230384769 | etot = -18.6798322531371 +933000 ekin = 2.16775611540091 | erot = 2.83796264813669 | epot = -22.9075292968864 | etot = -17.9018105333488 +934000 ekin = 2.17428610858913 | erot = 2.11891276299501 | epot = -22.9275911153101 | etot = -18.634392243726 +935000 ekin = 2.35380058127247 | erot = 2.22719757040085 | epot = -22.9178791070039 | etot = -18.3368809553306 +936000 ekin = 2.29398857252167 | erot = 2.52122883801967 | epot = -23.0254587453496 | etot = -18.2102413348082 +937000 ekin = 2.32405492839276 | erot = 2.82571975062453 | epot = -23.1134869099967 | etot = -17.9637122309794 +938000 ekin = 2.46190818228192 | erot = 1.99586541720566 | epot = -23.1690855883853 | etot = -18.7113119888978 +939000 ekin = 2.99494633358444 | erot = 2.1120057997909 | epot = -23.1621265982256 | etot = -18.0551744648503 +940000 ekin = 3.76773061527755 | erot = 2.67954167018356 | epot = -23.1020260319689 | etot = -16.6547537465078 +941000 ekin = 3.15108874053801 | erot = 2.26610050109568 | epot = -23.0042404655517 | etot = -17.587051223918 +942000 ekin = 3.50311245643907 | erot = 1.88373602143018 | epot = -22.9671180112669 | etot = -17.5802695333976 +943000 ekin = 3.82043792465856 | erot = 2.71285823250348 | epot = -22.9404059827705 | etot = -16.4071098256085 +944000 ekin = 2.68278476017665 | erot = 2.75585489458161 | epot = -22.919058077481 | etot = -17.4804184227228 +945000 ekin = 2.55880828345198 | erot = 2.02741981318914 | epot = -22.8232630911495 | etot = -18.2370349945083 +946000 ekin = 2.47548691870273 | erot = 1.66864059361738 | epot = -22.6586979544826 | etot = -18.5145704421625 +947000 ekin = 2.41867478100658 | erot = 1.99274780926995 | epot = -22.5542133657 | etot = -18.1427907754235 +948000 ekin = 3.54970439277899 | erot = 2.57756240201333 | epot = -22.4104376157296 | etot = -16.2831708209373 +949000 ekin = 2.98589976166071 | erot = 2.44208964275302 | epot = -22.1971411230011 | etot = -16.7691517185873 +950000 ekin = 1.82147308870195 | erot = 3.05083899379338 | epot = -22.0435130221227 | etot = -17.1712009396274 +951000 ekin = 2.20031505253436 | erot = 2.38004890424644 | epot = -22.0174402075992 | etot = -17.4370762508184 +952000 ekin = 2.14165422682636 | erot = 1.67045420750585 | epot = -21.9875031647927 | etot = -18.1753947304605 +953000 ekin = 2.2983346942831 | erot = 1.97349532600851 | epot = -21.9532851584681 | etot = -17.6814551381765 +954000 ekin = 1.48835290094507 | erot = 3.35692451991831 | epot = -21.8812774176255 | etot = -17.0359999967621 +955000 ekin = 1.87513794155827 | erot = 2.65898918540887 | epot = -21.7919528937348 | etot = -17.2578257667677 +956000 ekin = 1.6947359470094 | erot = 2.15427252360414 | epot = -21.7268035908356 | etot = -17.877795120222 +957000 ekin = 1.75579814865835 | erot = 1.63901039608816 | epot = -21.700727032202 | etot = -18.3059184874555 +958000 ekin = 1.59869777656518 | erot = 2.20104985114387 | epot = -21.7023937250484 | etot = -17.9026460973393 +959000 ekin = 2.58438881562724 | erot = 2.4897790743314 | epot = -21.7153511733982 | etot = -16.6411832834396 +960000 ekin = 2.53916903929276 | erot = 2.05995138561213 | epot = -21.7134163297425 | etot = -17.1142959048376 +961000 ekin = 2.28282707786747 | erot = 2.18347157951504 | epot = -21.7152390799838 | etot = -17.2489404226013 +962000 ekin = 1.65520100959905 | erot = 3.51416445242775 | epot = -21.7329558565076 | etot = -16.5635903944808 +963000 ekin = 1.99568689924178 | erot = 1.50126173817713 | epot = -21.6847527677603 | etot = -18.1878041303413 +964000 ekin = 2.18616111169191 | erot = 2.27601428306196 | epot = -21.621271673579 | etot = -17.1590962788252 +965000 ekin = 2.12688674785305 | erot = 2.31141713690626 | epot = -21.6018715374842 | etot = -17.1635676527249 +966000 ekin = 3.18043989665769 | erot = 3.42455452205085 | epot = -21.638305203769 | etot = -15.0333107850605 +967000 ekin = 3.07300409154252 | erot = 2.17511749698304 | epot = -21.5951488445701 | etot = -16.3470272560445 +968000 ekin = 2.08663150655529 | erot = 2.13997027735021 | epot = -21.5232721871232 | etot = -17.2966704032177 +969000 ekin = 2.26951411936363 | erot = 2.21822796004341 | epot = -21.4611553284775 | etot = -16.9734132490705 +970000 ekin = 2.49167396599781 | erot = 2.62083774678039 | epot = -21.4077353682587 | etot = -16.2952236554805 +971000 ekin = 2.497450596106 | erot = 2.64553775005007 | epot = -21.3712924820092 | etot = -16.2283041358532 +972000 ekin = 3.2069302084461 | erot = 2.4701129448845 | epot = -21.3144344371103 | etot = -15.6373912837797 +973000 ekin = 3.35935448087941 | erot = 2.62917582888825 | epot = -21.2433830591837 | etot = -15.254852749416 +974000 ekin = 2.71069552226069 | erot = 2.13944446989067 | epot = -21.1404268855179 | etot = -16.2902868933666 +975000 ekin = 1.81165819781674 | erot = 2.10218924092727 | epot = -21.0499905566304 | etot = -17.1361431178864 +976000 ekin = 2.36984742020937 | erot = 1.38488988265325 | epot = -20.9803229653515 | etot = -17.2255856624889 +977000 ekin = 2.83728662155799 | erot = 3.02976542728586 | epot = -21.086860961914 | etot = -15.2198089130701 +978000 ekin = 3.14169266917128 | erot = 3.0279981203262 | epot = -21.1408187166748 | etot = -14.9711279271773 +979000 ekin = 3.63725915757345 | erot = 2.47075910077982 | epot = -21.0348329782418 | etot = -14.9268147198885 +980000 ekin = 3.42622785415583 | erot = 3.24164435781272 | epot = -20.9604411583362 | etot = -14.2925689463677 +981000 ekin = 2.9282364939793 | erot = 2.44516658563954 | epot = -20.999389015838 | etot = -15.6259859362192 +982000 ekin = 2.0455891107008 | erot = 2.21302288881361 | epot = -21.0172581853275 | etot = -16.7586461858131 +983000 ekin = 2.56053983213181 | erot = 1.98406283304104 | epot = -21.0054554868711 | etot = -16.4608528216982 +984000 ekin = 2.31455025377678 | erot = 2.58584391470351 | epot = -21.0528748947299 | etot = -16.1524807262496 +985000 ekin = 2.31703817263368 | erot = 2.99965025262552 | epot = -21.1270579315131 | etot = -15.8103695062539 +986000 ekin = 2.05103854432386 | erot = 2.1535155091137 | epot = -21.2182405597612 | etot = -17.0136865063236 +987000 ekin = 2.41899263793244 | erot = 1.58416150281503 | epot = -21.1906087726859 | etot = -17.1874546319384 +988000 ekin = 2.75135283132848 | erot = 2.70498731016258 | epot = -21.09026978368 | etot = -15.633929642189 +989000 ekin = 2.29408577956131 | erot = 2.85656205344493 | epot = -21.0178170251465 | etot = -15.8671691921403 +990000 ekin = 2.23414139649767 | erot = 2.58987928207187 | epot = -20.9412338597721 | etot = -16.1172131812026 +991000 ekin = 2.20140095465642 | erot = 2.53421928109187 | epot = -20.8284298905317 | etot = -16.0928096547834 +992000 ekin = 1.73516341340694 | erot = 2.49726908126814 | epot = -20.8981414535471 | etot = -16.665708958872 +993000 ekin = 1.38883779880922 | erot = 1.96818984395137 | epot = -20.9939445972527 | etot = -17.6369169544921 +994000 ekin = 1.48978908674571 | erot = 2.95636513336706 | epot = -21.0608370227912 | etot = -16.6146828026784 +995000 ekin = 2.31404204513712 | erot = 1.67482961392509 | epot = -21.1264761824825 | etot = -17.1376045234203 +996000 ekin = 2.89776504847011 | erot = 2.85063328331353 | epot = -21.0879631716189 | etot = -15.3395648398353 +997000 ekin = 3.12980664910277 | erot = 2.14994147346883 | epot = -21.0789162715404 | etot = -15.7991681489688 +998000 ekin = 2.21592279552962 | erot = 3.03017611615784 | epot = -20.9989402817529 | etot = -15.7528413700654 +999000 ekin = 2.60947995309596 | erot = 1.73829419308785 | epot = -20.9136108602423 | etot = -16.5658367140585 +1000000 ekin = 2.32269547490306 | erot = 2.87794942105203 | epot = -20.9071852604882 | etot = -15.7065403645331 + 1000000 0.10323091 -1.356822 0.050122912 -1.1615306 0.00013791576 +Loop time of 52.0267 on 4 procs for 1000000 steps with 16 atoms + +Performance: 16606.850 tau/day, 19220.892 timesteps/s +96.4% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.92946 | 16.932 | 31.787 | 338.2 | 32.55 +Bond | 0.12904 | 0.54878 | 0.89134 | 46.8 | 1.05 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 4.2008 | 5.1678 | 6.1197 | 36.6 | 9.93 +Output | 2.1e-05 | 3.15e-05 | 3.6e-05 | 0.0 | 0.00 +Modify | 0.32128 | 3.4221 | 6.4024 | 143.6 | 6.58 +Other | | 25.96 | | | 49.89 + +Nlocal: 4 ave 8 max 0 min +Histogram: 1 1 0 0 0 0 0 0 1 1 +Nghost: 9 ave 10 max 8 min +Histogram: 1 0 0 0 0 2 0 0 0 1 +Neighs: 34.5 ave 67 max 0 min +Histogram: 1 1 0 0 0 0 0 0 0 2 + +Total # of neighbors = 138 +Ave neighs/atom = 8.625 +Ave special neighs/atom = 3.75 +Neighbor list builds = 0 +Dangerous builds = 0 + +#write_restart config.${number}.* +Total wall time: 0:00:52 diff --git a/examples/USER/cgdna/examples/oxDNA/duplex2/log.27Nov18.duplex2.g++.1 b/examples/USER/cgdna/examples/oxDNA/duplex2/log.27Nov18.duplex2.g++.1 deleted file mode 100644 index 56f1b72277fdc089700ea357411295c0c4ea1832..0000000000000000000000000000000000000000 --- a/examples/USER/cgdna/examples/oxDNA/duplex2/log.27Nov18.duplex2.g++.1 +++ /dev/null @@ -1,172 +0,0 @@ -LAMMPS (27 Nov 2018) - using 1 OpenMP thread(s) per MPI task -variable number equal 2 -variable ofreq equal 1000 -variable efreq equal 1000 - -units lj - -dimension 3 - -newton off - -boundary p p p - -atom_style hybrid bond ellipsoid -atom_modify sort 0 1.0 - -# Pair interactions require lists of neighbours to be calculated -neighbor 1.0 bin -neigh_modify every 1 delay 0 check yes - -read_data data.duplex2 - orthogonal box = (-20 -20 -20) to (20 20 20) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 16 atoms - reading velocities ... - 16 velocities - 16 ellipsoids - scanning bonds ... - 2 = max bonds/atom - reading bonds ... - 13 bonds - 2 = max # of 1-2 neighbors - 2 = max # of 1-3 neighbors - 4 = max # of 1-4 neighbors - 6 = max # of special neighbors - -set atom * mass 3.1575 - 16 settings made for mass - -group all type 1 4 -16 atoms in group all - -# oxDNA bond interactions - FENE backbone -bond_style oxdna/fene -bond_coeff * 2.0 0.25 0.7525 - -# oxDNA pair interactions -pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk -pair_coeff * * oxdna/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 -pair_coeff * * oxdna/stk seqav 0.1 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 -pair_coeff * * oxdna/hbond seqav 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 1 4 oxdna/hbond seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 2 3 oxdna/hbond seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff * * oxdna/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 -pair_coeff * * oxdna/coaxstk 46.0 0.4 0.6 0.22 0.58 2.0 2.541592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 -0.65 2.0 -0.65 - -# NVE ensemble -#fix 1 all nve/dot -fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10 -#fix 1 all nve/asphere -#fix 2 all langevin 0.1 0.1 0.03 457145 angmom 10 - -timestep 1e-5 - -#comm_style tiled -#fix 3 all balance 10000 1.1 rcb - -#compute mol all chunk/atom molecule -#compute mychunk all vcm/chunk mol -#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector - -#dump pos all xyz ${ofreq} traj.${number}.xyz - -#compute quat all property/atom quatw quati quatj quatk -#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4] -#dump_modify quat sort id -#dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le" - -compute erot all erotate/asphere -compute ekin all ke -compute epot all pe -variable erot equal c_erot -variable ekin equal c_ekin -variable epot equal c_epot -variable etot equal c_erot+c_ekin+c_epot -fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes -fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes - -#dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz -#dump_modify out sort id -#dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le" - -run 10000 -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 1.92828 - ghost atom cutoff = 1.92828 - binsize = 0.964142, bins = 42 42 42 - 5 neighbor lists, perpetual/occasional/extra = 5 0 0 - (1) pair oxdna/excv, perpetual - attributes: half, newton off - pair build: half/bin/newtoff - stencil: half/bin/3d/newtoff - bin: standard - (2) pair oxdna/stk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (3) pair oxdna/hbond, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (4) pair oxdna/xstk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (5) pair oxdna/coaxstk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 2.861 | 2.861 | 2.861 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0 -1.5402493 0.0070469125 -1.5332024 -8.5641987e-05 -1000 ekin = 1.54234964773389 | erot = 1.71563526070267 | epot = -24.5477045187653 | etot = -21.2897196103287 -2000 ekin = 1.85988866919215 | erot = 1.9424302796508 | epot = -24.4843044999595 | etot = -20.6819855511165 -3000 ekin = 2.68354339452998 | erot = 2.14216528317607 | epot = -24.4019350693561 | etot = -19.57622639165 -4000 ekin = 2.04461800191989 | erot = 1.49015219763162 | epot = -24.2959428773347 | etot = -20.7611726777832 -5000 ekin = 1.76794859210155 | erot = 2.54289684465818 | epot = -24.2337587736863 | etot = -19.9229133369266 -6000 ekin = 3.1106424806079 | erot = 2.04409805200892 | epot = -24.1585729744133 | etot = -19.0038324417964 -7000 ekin = 3.21360097519306 | erot = 2.71941303605722 | epot = -24.0566262531609 | etot = -18.1236122419107 -8000 ekin = 2.82489935901743 | erot = 2.66790555575696 | epot = -24.0194805097633 | etot = -18.526675594989 -9000 ekin = 2.69381302856378 | erot = 2.59107820129446 | epot = -23.9216126050554 | etot = -18.6367213751972 -10000 ekin = 2.65765007662471 | erot = 1.95562671446597 | epot = -23.7978334881241 | etot = -19.1845566970334 - 10000 0.11811778 -1.4992295 0.011864944 -1.3212615 -0.00013416809 -Loop time of 0.295538 on 1 procs for 10000 steps with 16 atoms - -Performance: 29234.801 tau/day, 33836.575 timesteps/s -99.7% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.20959 | 0.20959 | 0.20959 | 0.0 | 70.92 -Bond | 0.0073669 | 0.0073669 | 0.0073669 | 0.0 | 2.49 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.0016472 | 0.0016472 | 0.0016472 | 0.0 | 0.56 -Output | 5.0068e-06 | 5.0068e-06 | 5.0068e-06 | 0.0 | 0.00 -Modify | 0.073117 | 0.073117 | 0.073117 | 0.0 | 24.74 -Other | | 0.003813 | | | 1.29 - -Nlocal: 16 ave 16 max 16 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 88 ave 88 max 88 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 88 -Ave neighs/atom = 5.5 -Ave special neighs/atom = 3.75 -Neighbor list builds = 0 -Dangerous builds = 0 - -#write_restart config.${number}.* -Total wall time: 0:00:00 diff --git a/examples/USER/cgdna/examples/oxDNA/duplex2/log.27Nov18.duplex2.g++.4 b/examples/USER/cgdna/examples/oxDNA/duplex2/log.27Nov18.duplex2.g++.4 deleted file mode 100644 index 5cb953cd8cae791b248b6eb07e2a30e2ff36ced8..0000000000000000000000000000000000000000 --- a/examples/USER/cgdna/examples/oxDNA/duplex2/log.27Nov18.duplex2.g++.4 +++ /dev/null @@ -1,172 +0,0 @@ -LAMMPS (27 Nov 2018) - using 1 OpenMP thread(s) per MPI task -variable number equal 2 -variable ofreq equal 1000 -variable efreq equal 1000 - -units lj - -dimension 3 - -newton off - -boundary p p p - -atom_style hybrid bond ellipsoid -atom_modify sort 0 1.0 - -# Pair interactions require lists of neighbours to be calculated -neighbor 1.0 bin -neigh_modify every 1 delay 0 check yes - -read_data data.duplex2 - orthogonal box = (-20 -20 -20) to (20 20 20) - 1 by 2 by 2 MPI processor grid - reading atoms ... - 16 atoms - reading velocities ... - 16 velocities - 16 ellipsoids - scanning bonds ... - 2 = max bonds/atom - reading bonds ... - 13 bonds - 2 = max # of 1-2 neighbors - 2 = max # of 1-3 neighbors - 4 = max # of 1-4 neighbors - 6 = max # of special neighbors - -set atom * mass 3.1575 - 16 settings made for mass - -group all type 1 4 -16 atoms in group all - -# oxDNA bond interactions - FENE backbone -bond_style oxdna/fene -bond_coeff * 2.0 0.25 0.7525 - -# oxDNA pair interactions -pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk -pair_coeff * * oxdna/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 -pair_coeff * * oxdna/stk seqav 0.1 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 -pair_coeff * * oxdna/hbond seqav 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 1 4 oxdna/hbond seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 2 3 oxdna/hbond seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff * * oxdna/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 -pair_coeff * * oxdna/coaxstk 46.0 0.4 0.6 0.22 0.58 2.0 2.541592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 -0.65 2.0 -0.65 - -# NVE ensemble -#fix 1 all nve/dot -fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10 -#fix 1 all nve/asphere -#fix 2 all langevin 0.1 0.1 0.03 457145 angmom 10 - -timestep 1e-5 - -#comm_style tiled -#fix 3 all balance 10000 1.1 rcb - -#compute mol all chunk/atom molecule -#compute mychunk all vcm/chunk mol -#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector - -#dump pos all xyz ${ofreq} traj.${number}.xyz - -#compute quat all property/atom quatw quati quatj quatk -#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4] -#dump_modify quat sort id -#dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le" - -compute erot all erotate/asphere -compute ekin all ke -compute epot all pe -variable erot equal c_erot -variable ekin equal c_ekin -variable epot equal c_epot -variable etot equal c_erot+c_ekin+c_epot -fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes -fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes - -#dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz -#dump_modify out sort id -#dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le" - -run 10000 -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 1.92828 - ghost atom cutoff = 1.92828 - binsize = 0.964142, bins = 42 42 42 - 5 neighbor lists, perpetual/occasional/extra = 5 0 0 - (1) pair oxdna/excv, perpetual - attributes: half, newton off - pair build: half/bin/newtoff - stencil: half/bin/3d/newtoff - bin: standard - (2) pair oxdna/stk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (3) pair oxdna/hbond, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (4) pair oxdna/xstk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (5) pair oxdna/coaxstk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 7.466 | 7.648 | 7.83 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0 -1.5402493 0.0070469125 -1.5332024 -8.5641987e-05 -1000 ekin = 1.34565986428024 | erot = 2.31051421234078 | epot = -24.5061991591502 | etot = -20.8500250825292 -2000 ekin = 2.15911766687235 | erot = 2.16031365874707 | epot = -24.4723177103698 | etot = -20.1528863847504 -3000 ekin = 3.26561948796015 | erot = 2.75651822936604 | epot = -24.412573068346 | etot = -18.3904353510198 -4000 ekin = 1.92438809241066 | erot = 2.12016940074985 | epot = -24.3496233970111 | etot = -20.3050659038506 -5000 ekin = 1.35986357015476 | erot = 1.99413493074226 | epot = -24.2789445616949 | etot = -20.9249460607979 -6000 ekin = 2.19432475124593 | erot = 1.74281260409078 | epot = -24.2128064295788 | etot = -20.2756690742421 -7000 ekin = 2.65619274477635 | erot = 1.74094257048458 | epot = -24.1673462333493 | etot = -19.7702109180883 -8000 ekin = 2.51333548501168 | erot = 2.34649854571051 | epot = -24.0812769481836 | etot = -19.2214429174614 -9000 ekin = 2.24506493169711 | erot = 2.0652555461504 | epot = -23.9906736063989 | etot = -19.6803531285514 -10000 ekin = 2.36632635249862 | erot = 1.7959247176153 | epot = -23.9002627850602 | etot = -19.7380117149463 - 10000 0.10517006 -1.5057137 0.011947302 -1.345871 -9.5924016e-05 -Loop time of 0.251867 on 4 procs for 10000 steps with 16 atoms - -Performance: 34303.820 tau/day, 39703.495 timesteps/s -97.8% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.0035377 | 0.092047 | 0.17435 | 26.0 | 36.55 -Bond | 0.00065637 | 0.0031857 | 0.0053554 | 3.8 | 1.26 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.013929 | 0.01497 | 0.015733 | 0.6 | 5.94 -Output | 5.0783e-05 | 5.2691e-05 | 5.3883e-05 | 0.0 | 0.02 -Modify | 0.0013576 | 0.020825 | 0.040231 | 11.8 | 8.27 -Other | | 0.1208 | | | 47.96 - -Nlocal: 4 ave 8 max 0 min -Histogram: 1 1 0 0 0 0 0 0 1 1 -Nghost: 9 ave 10 max 8 min -Histogram: 1 0 0 0 0 2 0 0 0 1 -Neighs: 34.5 ave 67 max 0 min -Histogram: 1 1 0 0 0 0 0 0 0 2 - -Total # of neighbors = 138 -Ave neighs/atom = 8.625 -Ave special neighs/atom = 3.75 -Neighbor list builds = 0 -Dangerous builds = 0 - -#write_restart config.${number}.* -Total wall time: 0:00:00 diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex1/data.duplex1 b/examples/USER/cgdna/examples/oxDNA2/duplex1/data.duplex1 index 6aee3233dd945f271a8d24197392c3e689f98230..0ef671c603beb1703198819cf48619e86bdf6a2f 100644 --- a/examples/USER/cgdna/examples/oxDNA2/duplex1/data.duplex1 +++ b/examples/USER/cgdna/examples/oxDNA2/duplex1/data.duplex1 @@ -32,7 +32,7 @@ Atoms 9 3 4.860249842674775e-01 3.518234140414733e-01 3.897628551303121e-01 2 1 1 10 4 5.999999999999996e-01 -1.332267629550188e-16 -1.110223024625157e-16 2 1 1 -# Atom-ID, translational, rotational velocity +# Atom-ID, translational velocity, angular momentum Velocities 1 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex1/in.duplex1 b/examples/USER/cgdna/examples/oxDNA2/duplex1/in.duplex1 index 5260e513303d8cdbb9a758faa8175e933895f334..9ff9d3c4db6def81c3f8daf553d700422a691913 100644 --- a/examples/USER/cgdna/examples/oxDNA2/duplex1/in.duplex1 +++ b/examples/USER/cgdna/examples/oxDNA2/duplex1/in.duplex1 @@ -1,6 +1,7 @@ variable number equal 1 variable ofreq equal 1000 variable efreq equal 1000 +variable T equal 0.1 units lj @@ -30,19 +31,19 @@ bond_coeff * 2.0 0.25 0.7564 # oxDNA pair interactions pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh pair_coeff * * oxdna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 -pair_coeff * * oxdna2/stk seqav 0.1 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/stk seqav ${T} 1.3523 2.6717 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 pair_coeff * * oxdna2/hbond seqav 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 pair_coeff 1 4 oxdna2/hbond seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 pair_coeff 2 3 oxdna2/hbond seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 pair_coeff * * oxdna2/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 pair_coeff * * oxdna2/coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793 -pair_coeff * * oxdna2/dh 0.1 1.0 0.815 +pair_coeff * * oxdna2/dh ${T} 1.0 0.815 # NVE ensemble fix 1 all nve/dot -#fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10 +#fix 1 all nve/dotc/langevin ${T} ${T} 0.03 457145 angmom 10 #fix 1 all nve/asphere -#fix 2 all langevin 0.1 0.1 0.03 457145 angmom 10 +#fix 2 all langevin ${T} ${T} 0.03 457145 angmom 10 timestep 1e-5 @@ -73,6 +74,6 @@ fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${e #dump_modify out sort id #dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le" -run 10000 +run 1000000 #write_restart config.${number}.* diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex1/log.18Jun19.duplex1.g++.1 b/examples/USER/cgdna/examples/oxDNA2/duplex1/log.18Jun19.duplex1.g++.1 new file mode 100644 index 0000000000000000000000000000000000000000..a699d8726df932394793623adf2d896d0a515c7c --- /dev/null +++ b/examples/USER/cgdna/examples/oxDNA2/duplex1/log.18Jun19.duplex1.g++.1 @@ -0,0 +1,1172 @@ +LAMMPS (18 Jun 2019) +variable number equal 1 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 0.1 + +units lj + +dimension 3 + +newton off + +boundary p p p + +atom_style hybrid bond ellipsoid +atom_modify sort 0 1.0 + +# Pair interactions require lists of neighbours to be calculated +neighbor 1.0 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex1 + orthogonal box = (-20 -20 -20) to (20 20 20) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 10 atoms + reading velocities ... + 10 velocities + 10 ellipsoids + scanning bonds ... + 2 = max bonds/atom + reading bonds ... + 8 bonds + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 2 = max # of 1-4 neighbors + 4 = max # of special neighbors + special bonds CPU = 0.000102 secs + read_data CPU = 0.002436 secs + +set atom * mass 3.1575 + 10 settings made for mass + +group all type 1 4 +10 atoms in group all + +# oxDNA bond interactions - FENE backbone +bond_style oxdna2/fene +bond_coeff * 2.0 0.25 0.7564 + +# oxDNA pair interactions +pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh +pair_coeff * * oxdna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 +pair_coeff * * oxdna2/stk seqav ${T} 1.3523 2.6717 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/stk seqav 0.1 1.3523 2.6717 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/hbond seqav 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 1 4 oxdna2/hbond seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 2 3 oxdna2/hbond seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff * * oxdna2/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 +pair_coeff * * oxdna2/coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793 +pair_coeff * * oxdna2/dh ${T} 1.0 0.815 +pair_coeff * * oxdna2/dh 0.1 1.0 0.815 + +# NVE ensemble +fix 1 all nve/dot +#fix 1 all nve/dotc/langevin ${T} ${T} 0.03 457145 angmom 10 +#fix 1 all nve/asphere +#fix 2 all langevin ${T} ${T} 0.03 457145 angmom 10 + +timestep 1e-5 + +#comm_style tiled +#fix 3 all balance 10000 1.1 rcb + +#compute mol all chunk/atom molecule +#compute mychunk all vcm/chunk mol +#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector + +#dump pos all xyz ${ofreq} traj.${number}.xyz + +#compute quat all property/atom quatw quati quatj quatk +#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4] +#dump_modify quat sort id +#dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le" + +compute erot all erotate/asphere +compute ekin all ke +compute epot all pe +variable erot equal c_erot +variable ekin equal c_ekin +variable epot equal c_epot +variable etot equal c_erot+c_ekin+c_epot +fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes +fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes + +#dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz +#dump_modify out sort id +#dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le" + +run 1000000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.6274 + ghost atom cutoff = 2.6274 + binsize = 1.3137, bins = 31 31 31 + 6 neighbor lists, perpetual/occasional/extra = 6 0 0 + (1) pair oxdna2/excv, perpetual + attributes: half, newton off + pair build: half/bin/newtoff + stencil: half/bin/3d/newtoff + bin: standard + (2) pair oxdna2/stk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (3) pair oxdna2/hbond, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (4) pair oxdna2/xstk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (5) pair oxdna2/coaxstk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (6) pair oxdna2/dh, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 3.023 | 3.023 | 3.023 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -1.4712768 0.009525411 -1.4617514 4.663076e-06 +1000 ekin = 0.00113086229080528 | erot = 0.0043101016040658 | epot = -14.6229549982368 | etot = -14.617514034342 +2000 ekin = 0.0044853322434243 | erot = 0.0171407706505008 | epot = -14.6391401372615 | etot = -14.6175140343675 +3000 ekin = 0.00995035259649285 | erot = 0.0381961780846484 | epot = -14.6656605650904 | etot = -14.6175140344093 +4000 ekin = 0.0173418024862054 | erot = 0.0669935184860634 | epot = -14.7018493554381 | etot = -14.6175140344659 +5000 ekin = 0.0264109356286075 | erot = 0.102878288094517 | epot = -14.7468032582586 | etot = -14.6175140345355 +6000 ekin = 0.0368533113591442 | erot = 0.14504542056987 | epot = -14.7994127665447 | etot = -14.6175140346157 +7000 ekin = 0.0483200640564843 | erot = 0.192565862515508 | epot = -14.8583999612756 | etot = -14.6175140347036 +8000 ekin = 0.0604312317605998 | erot = 0.244417870131508 | epot = -14.9223631366883 | etot = -14.6175140347962 +9000 ekin = 0.0727907119671751 | erot = 0.299521949931839 | epot = -14.989826696789 | etot = -14.6175140348899 +10000 ekin = 0.0850022498875221 | erot = 0.356777997217902 | epot = -15.0592942820869 | etot = -14.6175140349815 +11000 ekin = 0.0966857134041704 | erot = 0.415102860829614 | epot = -15.1293026093013 | etot = -14.6175140350675 +12000 ekin = 0.107492790688446 | erot = 0.473466334178045 | epot = -15.1984731600115 | etot = -14.617514035145 +13000 ekin = 0.117121180381715 | erot = 0.530923485009724 | epot = -15.2655587006029 | etot = -14.6175140352115 +14000 ekin = 0.125326348459166 | erot = 0.586641324447693 | epot = -15.329481708172 | etot = -14.6175140352651 +15000 ekin = 0.131930017119452 | erot = 0.639918104234695 | epot = -15.389362156659 | etot = -14.6175140353048 +16000 ekin = 0.136824741331535 | erot = 0.690194029501056 | epot = -15.4445328061632 | etot = -14.6175140353306 +17000 ekin = 0.139974218116303 | erot = 0.73705286614779 | epot = -15.4945411196072 | etot = -14.6175140353432 +18000 ekin = 0.141409342139924 | erot = 0.780214750583505 | epot = -15.5391381280674 | etot = -14.617514035344 +19000 ekin = 0.14122042490348 | erot = 0.819521373491594 | epot = -15.5782558337303 | etot = -14.6175140353352 +20000 ekin = 0.139546371890615 | erot = 0.854915474127934 | epot = -15.6119758813378 | etot = -14.6175140353193 +21000 ekin = 0.136561897558623 | erot = 0.886417110947779 | epot = -15.6404930438051 | etot = -14.6175140352987 +22000 ekin = 0.132464002543739 | erot = 0.914099368829953 | epot = -15.6640774066495 | etot = -14.6175140352758 +23000 ekin = 0.127458921012922 | erot = 0.938065991541773 | epot = -15.6830389478072 | etot = -14.6175140352525 +24000 ekin = 0.121750582423385 | erot = 0.958432936326242 | epot = -15.6976975539802 | etot = -14.6175140352305 +25000 ekin = 0.115531361418989 | erot = 0.97531514293118 | epot = -15.7083605395609 | etot = -14.6175140352107 +26000 ekin = 0.108975565586104 | erot = 0.988819027952036 | epot = -15.7153086287315 | etot = -14.6175140351934 +27000 ekin = 0.102235785319049 | erot = 0.999040485514132 | epot = -15.7187903060115 | etot = -14.6175140351783 +28000 ekin = 0.095441943431881 | erot = 1.00606759140964 | epot = -15.7190235700066 | etot = -14.6175140351651 +29000 ekin = 0.0887026587343887 | erot = 1.00998681843601 | epot = -15.7162035123233 | etot = -14.6175140351529 +30000 ekin = 0.0821083868014372 | erot = 1.01089138149893 | epot = -15.7105138034411 | etot = -14.6175140351407 +31000 ekin = 0.0757357206087773 | erot = 1.00889031641317 | epot = -15.7021400721498 | etot = -14.6175140351278 +32000 ekin = 0.0696522149388972 | erot = 1.00411701389994 | epot = -15.691283263952 | etot = -14.6175140351132 +33000 ekin = 0.0639211300028632 | erot = 0.996736133735177 | epot = -15.6781712988344 | etot = -14.6175140350964 +34000 ekin = 0.0586055597939536 | erot = 0.986948071943124 | epot = -15.6630676668141 | etot = -14.617514035077 +35000 ekin = 0.0537715085519321 | erot = 0.97499041461744 | epot = -15.6462759582244 | etot = -14.617514035055 +36000 ekin = 0.0494895953264297 | erot = 0.961136064967259 | epot = -15.6281396953245 | etot = -14.6175140350308 +37000 ekin = 0.0458351949405726 | erot = 0.945687966086967 | epot = -15.6090371960325 | etot = -14.617514035005 +38000 ekin = 0.0428869588016531 | erot = 0.928970560852795 | epot = -15.5893715546332 | etot = -14.6175140349787 +39000 ekin = 0.0407237982122988 | erot = 0.9113183396798 | epot = -15.5695561728451 | etot = -14.617514034953 +40000 ekin = 0.0394205547754457 | erot = 0.893062038097747 | epot = -15.5499966278026 | etot = -14.6175140349294 +41000 ekin = 0.0390427256107104 | erot = 0.874513269990878 | epot = -15.5310700305109 | etot = -14.6175140349093 +42000 ekin = 0.0396407506458402 | erot = 0.855948622306271 | epot = -15.5131034078461 | etot = -14.617514034894 +43000 ekin = 0.0412444930542154 | erot = 0.837594480923697 | epot = -15.4963530088628 | etot = -14.6175140348849 +44000 ekin = 0.0438586280730372 | erot = 0.819614069272971 | epot = -15.4809867322287 | etot = -14.6175140348826 +45000 ekin = 0.0474596621516281 | erot = 0.802098297010783 | epot = -15.4670719940501 | etot = -14.6175140348877 +46000 ekin = 0.0519951857192148 | erot = 0.785061947877571 | epot = -15.4545711684965 | etot = -14.6175140348997 +47000 ekin = 0.0573856747191636 | erot = 0.76844639238657 | epot = -15.4433461020232 | etot = -14.6175140349174 +48000 ekin = 0.0635286843632004 | erot = 0.75212933501618 | epot = -15.433172054319 | etot = -14.6175140349396 +49000 ekin = 0.070304673538874 | erot = 0.735941123250837 | epot = -15.4237598317539 | etot = -14.6175140349642 +50000 ekin = 0.0775831019857076 | erot = 0.719686007781425 | epot = -15.4147831447563 | etot = -14.6175140349892 +51000 ekin = 0.0852270843845694 | erot = 0.703165726695028 | epot = -15.4059068460928 | etot = -14.6175140350132 +52000 ekin = 0.0930950223451647 | erot = 0.686202231166125 | epot = -15.396811288546 | etot = -14.6175140350347 +53000 ekin = 0.101038429252995 | erot = 0.668656546988927 | epot = -15.3872090112954 | etot = -14.6175140350535 +54000 ekin = 0.10889654098061 | erot = 0.650441726174306 | epot = -15.3768523022246 | etot = -14.6175140350697 +55000 ekin = 0.116489881626234 | erot = 0.631529329348001 | epot = -15.3655332460579 | etot = -14.6175140350836 +56000 ekin = 0.12361610349192 | erot = 0.611950383382611 | epot = -15.35308052197 | etot = -14.6175140350954 +57000 ekin = 0.130051530401153 | erot = 0.591792721317295 | epot = -15.3393582868232 | etot = -14.6175140351048 +58000 ekin = 0.135560625193501 | erot = 0.571196690673292 | epot = -15.3242713509773 | etot = -14.6175140351105 +59000 ekin = 0.139913350827135 | erot = 0.550350463180279 | epot = -15.307777849119 | etot = -14.6175140351115 +60000 ekin = 0.142907875045794 | erot = 0.529485019662529 | epot = -15.2899069298147 | etot = -14.6175140351063 +61000 ekin = 0.144394224777542 | erot = 0.508867904998907 | epot = -15.2707761648706 | etot = -14.6175140350941 +62000 ekin = 0.144294003785763 | erot = 0.488794507592477 | epot = -15.2506025464531 | etot = -14.6175140350748 +63000 ekin = 0.142612256998146 | erot = 0.469576039421557 | epot = -15.2297023314688 | etot = -14.6175140350491 +64000 ekin = 0.139439544726902 | erot = 0.45152434495459 | epot = -15.2084779247003 | etot = -14.6175140350188 +65000 ekin = 0.134944526553566 | erot = 0.434934714913839 | epot = -15.1873932764535 | etot = -14.6175140349861 +66000 ekin = 0.129359146358223 | erot = 0.420068607767106 | epot = -15.1669417890788 | etot = -14.6175140349535 +67000 ekin = 0.122959458764236 | erot = 0.407138362059705 | epot = -15.1476118557469 | etot = -14.617514034923 +68000 ekin = 0.116045210525559 | erot = 0.396295631876262 | epot = -15.1298548772986 | etot = -14.6175140348968 +69000 ekin = 0.108920722072365 | erot = 0.38762458997195 | epot = -15.1140593469202 | etot = -14.6175140348758 +70000 ekin = 0.101878740729572 | erot = 0.381140173640836 | epot = -15.1005329492313 | etot = -14.6175140348609 +71000 ekin = 0.0951880561484016 | erot = 0.376791007701538 | epot = -15.0894930987019 | etot = -14.617514034852 +72000 ekin = 0.0890849677261927 | erot = 0.374466237250371 | epot = -15.0810652398255 | etot = -14.6175140348489 +73000 ekin = 0.0837682427021612 | erot = 0.374005347599889 | epot = -15.0752876251531 | etot = -14.617514034851 +74000 ekin = 0.0793969849744096 | erot = 0.375210076750601 | epot = -15.0721210965825 | etot = -14.6175140348575 +75000 ekin = 0.0760907865069267 | erot = 0.377857644572265 | epot = -15.0714624659463 | etot = -14.6175140348671 +76000 ekin = 0.0739315834908328 | erot = 0.381714646755152 | epot = -15.0731602651247 | etot = -14.6175140348788 +77000 ekin = 0.0729667273608161 | erot = 0.386551032956121 | epot = -15.0770317952083 | etot = -14.6175140348914 +78000 ekin = 0.073212865507933 | erot = 0.392153586683229 | epot = -15.0828804870951 | etot = -14.617514034904 +79000 ekin = 0.074660287835072 | erot = 0.398338263929461 | epot = -15.09051258668 | etot = -14.6175140349155 +80000 ekin = 0.0772774298944847 | erot = 0.404960669863083 | epot = -15.0997521346826 | etot = -14.6175140349251 +81000 ekin = 0.0810152396746107 | erot = 0.411923913359048 | epot = -15.1104531879657 | etot = -14.617514034932 +82000 ekin = 0.0858111278279411 | erot = 0.419183131304986 | epot = -15.1225082940691 | etot = -14.6175140349362 +83000 ekin = 0.0915922459205373 | erot = 0.426746154030553 | epot = -15.1358524348887 | etot = -14.6175140349376 +84000 ekin = 0.0982778862653023 | erot = 0.434670094582779 | epot = -15.1504620157846 | etot = -14.6175140349365 +85000 ekin = 0.105780875252123 | erot = 0.443054055542032 | epot = -15.1663489657278 | etot = -14.6175140349337 +86000 ekin = 0.114007936320491 | erot = 0.452028591870552 | epot = -15.183550563121 | etot = -14.6175140349299 +87000 ekin = 0.122859117093021 | erot = 0.461742961599068 | epot = -15.2021161136185 | etot = -14.6175140349264 +88000 ekin = 0.132226490250365 | erot = 0.472351454260961 | epot = -15.2220919794351 | etot = -14.6175140349238 +89000 ekin = 0.14199243043518 | erot = 0.484000150228927 | epot = -15.2435066155872 | etot = -14.6175140349231 +90000 ekin = 0.152027823848745 | erot = 0.49681531383988 | epot = -15.2663571726137 | etot = -14.6175140349251 +91000 ekin = 0.162190574344125 | erot = 0.510894287760631 | epot = -15.2905988970349 | etot = -14.6175140349302 +92000 ekin = 0.172324730223241 | erot = 0.526299304076712 | epot = -15.3161380692387 | etot = -14.6175140349387 +93000 ekin = 0.182260479602514 | erot = 0.543054150883983 | epot = -15.342828665437 | etot = -14.6175140349505 +94000 ekin = 0.191815166424497 | erot = 0.561143224560487 | epot = -15.3704724259505 | etot = -14.6175140349655 +95000 ekin = 0.200795384589871 | erot = 0.580512230413669 | epot = -15.398821649987 | etot = -14.6175140349834 +96000 ekin = 0.209000133284301 | erot = 0.601069706845445 | epot = -15.4275838751336 | etot = -14.6175140350039 +97000 ekin = 0.216224974983076 | erot = 0.622688639933065 | epot = -15.4564276499427 | etot = -14.6175140350266 +98000 ekin = 0.222267131485452 | erot = 0.645207670246426 | epot = -15.4849888367829 | etot = -14.617514035051 +99000 ekin = 0.226931474008822 | erot = 0.668431711040234 | epot = -15.5128772201258 | etot = -14.6175140350768 +100000 ekin = 0.230037392185194 | erot = 0.692132125756912 | epot = -15.5396835530455 | etot = -14.6175140351034 +101000 ekin = 0.231426538774339 | erot = 0.716046886549487 | epot = -15.5649874604541 | etot = -14.6175140351302 +102000 ekin = 0.230971416186116 | erot = 0.739881303910906 | epot = -15.5883667552535 | etot = -14.6175140351565 +103000 ekin = 0.228584676860968 | erot = 0.763309953365433 | epot = -15.6094086654079 | etot = -14.6175140351815 +104000 ekin = 0.224228843046698 | erot = 0.785980326921886 | epot = -15.6277232051725 | etot = -14.6175140352039 +105000 ekin = 0.217925953180593 | erot = 0.807518535460022 | epot = -15.6429585238635 | etot = -14.6175140352229 +106000 ekin = 0.209766205881976 | erot = 0.827537066837565 | epot = -15.6548173079567 | etot = -14.6175140352372 +107000 ekin = 0.19991466311948 | erot = 0.845644346598459 | epot = -15.6630730449638 | etot = -14.6175140352459 +108000 ekin = 0.188614735691129 | erot = 0.861455562303715 | epot = -15.6675843332431 | etot = -14.6175140352483 +109000 ekin = 0.176187061061687 | erot = 0.874603999194433 | epot = -15.6683050955002 | etot = -14.6175140352441 +110000 ekin = 0.163022626611995 | erot = 0.88475208463374 | epot = -15.6652887464792 | etot = -14.6175140352335 +111000 ekin = 0.14956938211077 | erot = 0.89160140093568 | epot = -15.6586848182637 | etot = -14.6175140352173 +112000 ekin = 0.136312261124986 | erot = 0.8949011206007 | epot = -15.6487274169225 | etot = -14.6175140351968 +113000 ekin = 0.123747404857758 | erot = 0.894454602033368 | epot = -15.6357160420648 | etot = -14.6175140351736 +114000 ekin = 0.112352324429831 | erot = 0.890124196452667 | epot = -15.6199905560322 | etot = -14.6175140351497 +115000 ekin = 0.102554569787556 | erot = 0.881834585426713 | epot = -15.6019031903412 | etot = -14.6175140351269 +116000 ekin = 0.0947020047096738 | erot = 0.869575126614186 | epot = -15.5817911664307 | etot = -14.6175140351068 +117000 ekin = 0.0890378681937318 | erot = 0.853401690493949 | epot = -15.559953593778 | etot = -14.6175140350903 +118000 ekin = 0.0856833736308548 | erot = 0.833438318818926 | epot = -15.5366357275277 | etot = -14.6175140350779 +119000 ekin = 0.0846297171118248 | erot = 0.809878764032089 | epot = -15.5120225162133 | etot = -14.6175140350694 +120000 ekin = 0.0857402026936468 | erot = 0.782987649501416 | epot = -15.4862418872589 | etot = -14.6175140350638 +121000 ekin = 0.088761978164944 | erot = 0.753100709615785 | epot = -15.4593767228408 | etot = -14.61751403506 +122000 ekin = 0.0933458418336512 | erot = 0.720623403982127 | epot = -15.4314832808722 | etot = -14.6175140350564 +123000 ekin = 0.0990718975139699 | erot = 0.68602719834959 | epot = -15.4026131309152 | etot = -14.6175140350516 +124000 ekin = 0.105478567535099 | erot = 0.649842971567299 | epot = -15.3728355741467 | etot = -14.6175140350443 +125000 ekin = 0.112092583657528 | erot = 0.61265130691034 | epot = -15.3422579256011 | etot = -14.6175140350332 +126000 ekin = 0.118457948670349 | erot = 0.575069793125981 | epot = -15.3110417768144 | etot = -14.617514035018 +127000 ekin = 0.124162352097832 | erot = 0.537737821903371 | epot = -15.2794142089993 | etot = -14.6175140349981 +128000 ekin = 0.128860000475183 | erot = 0.501299660072983 | epot = -15.2476736955218 | etot = -14.6175140349736 +129000 ekin = 0.132290197681538 | erot = 0.466386755141783 | epot = -15.2161909877681 | etot = -14.6175140349448 +130000 ekin = 0.134291248323408 | erot = 0.433600287194685 | epot = -15.1854055704302 | etot = -14.6175140349121 +131000 ekin = 0.134809368079367 | erot = 0.403494917851113 | epot = -15.1558183208069 | etot = -14.6175140348764 +132000 ekin = 0.133902311413259 | erot = 0.376564532721602 | epot = -15.1279808789733 | etot = -14.6175140348385 +133000 ekin = 0.131737425950174 | erot = 0.353230559449875 | epot = -15.1024820201993 | etot = -14.6175140347993 +134000 ekin = 0.128583872250139 | erot = 0.333833200745338 | epot = -15.0799311077557 | etot = -14.6175140347602 +135000 ekin = 0.124798858319487 | erot = 0.31862567876175 | epot = -15.0609385718037 | etot = -14.6175140347224 +136000 ekin = 0.12080796695122 | erot = 0.307771366705934 | epot = -15.0460933683448 | etot = -14.6175140346877 +137000 ekin = 0.117080018573556 | erot = 0.301343503849859 | epot = -15.0359375570811 | etot = -14.6175140346577 +138000 ekin = 0.114097404451637 | erot = 0.299327064918768 | epot = -15.0309385040046 | etot = -14.6175140346342 +139000 ekin = 0.112323403877397 | erot = 0.301622293047273 | epot = -15.0314597315437 | etot = -14.6175140346191 +140000 ekin = 0.112168587317134 | erot = 0.308049410073558 | epot = -15.0377320320047 | etot = -14.617514034614 +141000 ekin = 0.113958896787483 | erot = 0.318354084563277 | epot = -15.0498270159712 | etot = -14.6175140346204 +142000 ekin = 0.117908250110044 | erot = 0.332213334114174 | epot = -15.0676356188633 | etot = -14.6175140346391 +143000 ekin = 0.124098500240116 | erot = 0.349241744868859 | epot = -15.0908542797794 | etot = -14.6175140346704 +144000 ekin = 0.132469049162244 | erot = 0.36899804234383 | epot = -15.1189811262199 | etot = -14.6175140347138 +145000 ekin = 0.142817534773294 | erot = 0.390992018433025 | epot = -15.1513235879745 | etot = -14.6175140347682 +146000 ekin = 0.154812002594044 | erot = 0.414692148538822 | epot = -15.1870181859643 | etot = -14.6175140348315 +147000 ekin = 0.168013608208165 | erot = 0.43953414756317 | epot = -15.2250617906724 | etot = -14.6175140349011 +148000 ekin = 0.181907755044192 | erot = 0.46493071599216 | epot = -15.2643525060103 | etot = -14.617514034974 +149000 ekin = 0.195940689918404 | erot = 0.490282644230507 | epot = -15.3037373691959 | etot = -14.6175140350469 +150000 ekin = 0.209558115498161 | erot = 0.514991307802203 | epot = -15.3420634584171 | etot = -14.6175140351168 +151000 ekin = 0.222242375358722 | erot = 0.538472447669863 | epot = -15.3782288582089 | etot = -14.6175140351803 +152000 ekin = 0.233545181100895 | erot = 0.560170967504241 | epot = -15.4112301838403 | etot = -14.6175140352351 +153000 ekin = 0.243113638171897 | erot = 0.579575715963473 | epot = -15.4402033894145 | etot = -14.6175140352791 +154000 ekin = 0.250708030719563 | erot = 0.596234520730074 | epot = -15.4644565867606 | etot = -14.617514035311 +155000 ekin = 0.256210874594961 | erot = 0.609768185048496 | epot = -15.4834930949732 | etot = -14.6175140353298 +156000 ekin = 0.259627463842806 | erot = 0.619882772314079 | epot = -15.4970242714923 | etot = -14.6175140353354 +157000 ekin = 0.26107875673392 | erot = 0.626379517381585 | epot = -15.5049723094438 | etot = -14.6175140353283 +158000 ekin = 0.260787877594978 | erot = 0.629161788909624 | epot = -15.5074637018139 | etot = -14.6175140353093 +159000 ekin = 0.259061752299553 | erot = 0.628238692725195 | epot = -15.5048144803046 | etot = -14.6175140352799 +160000 ekin = 0.256269476948141 | erot = 0.623725097357881 | epot = -15.4975086095477 | etot = -14.6175140352417 +161000 ekin = 0.252818974262866 | erot = 0.615838055765116 | epot = -15.4861710652245 | etot = -14.6175140351965 +162000 ekin = 0.249133354781009 | erot = 0.604889772114047 | epot = -15.4715371620415 | etot = -14.6175140351465 +163000 ekin = 0.245628201594233 | erot = 0.591277407066157 | epot = -15.4544196437542 | etot = -14.6175140350938 +164000 ekin = 0.242690765770646 | erot = 0.5754701254003 | epot = -15.4356749262112 | etot = -14.6175140350402 +165000 ekin = 0.240661818237773 | erot = 0.557993868664013 | epot = -15.4161697218898 | etot = -14.617514034988 +166000 ekin = 0.239820672159938 | erot = 0.539414388849556 | epot = -15.3967490959484 | etot = -14.6175140349389 +167000 ekin = 0.24037368261711 | erot = 0.520319112884873 | epot = -15.3782068303964 | etot = -14.6175140348944 +168000 ekin = 0.24244635767351 | erot = 0.501298426047331 | epot = -15.3612588185771 | etot = -14.6175140348562 +169000 ekin = 0.246079081489649 | erot = 0.482926967022199 | epot = -15.3465200833372 | etot = -14.6175140348253 +170000 ekin = 0.2512263556708 | erot = 0.465745518941327 | epot = -15.334485909415 | etot = -14.6175140348028 +171000 ekin = 0.257759407502687 | erot = 0.450244072412507 | epot = -15.3255175147045 | etot = -14.6175140347893 +172000 ekin = 0.265471962315305 | erot = 0.436846557572436 | epot = -15.3198325546728 | etot = -14.617514034785 +173000 ekin = 0.274088992052948 | erot = 0.425897760801831 | epot = -15.3175007876449 | etot = -14.6175140347901 +174000 ekin = 0.283278228108448 | erot = 0.417652965987037 | epot = -15.3184452288997 | etot = -14.6175140348042 +175000 ekin = 0.292664164217591 | erot = 0.412270652066437 | epot = -15.3224488511105 | etot = -14.6175140348264 +176000 ekin = 0.301844276744599 | erot = 0.409808663992694 | epot = -15.3291669755931 | etot = -14.6175140348558 +177000 ekin = 0.310407103278429 | erot = 0.410224178772685 | epot = -15.3381453169418 | etot = -14.6175140348907 +178000 ekin = 0.317951707449239 | erot = 0.413377690532346 | epot = -15.3488434329111 | etot = -14.6175140349295 +179000 ekin = 0.324107901132174 | erot = 0.419041092198358 | epot = -15.3606630283006 | etot = -14.6175140349701 +180000 ekin = 0.328556397749118 | erot = 0.426909726006353 | epot = -15.3729801587658 | etot = -14.6175140350103 +181000 ekin = 0.331047834154798 | erot = 0.436618006901549 | epot = -15.3851798761042 | etot = -14.6175140350478 +182000 ekin = 0.331419420115411 | erot = 0.447757936313848 | epot = -15.3966913915096 | etot = -14.6175140350804 +183000 ekin = 0.329607792338432 | erot = 0.459899520064776 | epot = -15.4070213475094 | etot = -14.6175140351062 +184000 ekin = 0.325656516855951 | erot = 0.472611792132538 | epot = -15.4157823441122 | etot = -14.6175140351237 +185000 ekin = 0.319716934488103 | erot = 0.485483030926984 | epot = -15.4227140005474 | etot = -14.6175140351323 +186000 ekin = 0.312041347783061 | erot = 0.498138700397667 | epot = -15.4276940833127 | etot = -14.6175140351319 +187000 ekin = 0.302968200961952 | erot = 0.510255791848641 | epot = -15.4307380279341 | etot = -14.6175140351235 +188000 ekin = 0.292899787357099 | erot = 0.521572552051206 | epot = -15.4319863745165 | etot = -14.6175140351082 +189000 ekin = 0.282274048056294 | erot = 0.531893031493142 | epot = -15.4316811146379 | etot = -14.6175140350885 +190000 ekin = 0.271533034589587 | erot = 0.541086413296707 | epot = -15.4301334829529 | etot = -14.6175140350666 +191000 ekin = 0.261091384545769 | erot = 0.54908161018572 | epot = -15.4276870297764 | etot = -14.6175140350449 +192000 ekin = 0.251308489708551 | erot = 0.555858063434352 | epot = -15.4246805881686 | etot = -14.6175140350257 +193000 ekin = 0.242467771120031 | erot = 0.561433978654736 | epot = -15.4214157847852 | etot = -14.6175140350104 +194000 ekin = 0.2347655816246 | erot = 0.565853352187793 | epot = -15.4181329688123 | etot = -14.6175140349999 +195000 ekin = 0.228310848061445 | erot = 0.569173077812631 | epot = -15.4149979608682 | etot = -14.6175140349941 +196000 ekin = 0.223134890550306 | erot = 0.57145120860725 | epot = -15.4121001341502 | etot = -14.6175140349926 +197000 ekin = 0.219209242156003 | erot = 0.572737138233763 | epot = -15.409460415384 | etot = -14.6175140349943 +198000 ekin = 0.216468062809104 | erot = 0.573064123808166 | epot = -15.4070462216152 | etot = -14.6175140349979 +199000 ekin = 0.214831137522652 | erot = 0.572444258403913 | epot = -15.4047894309289 | etot = -14.6175140350023 +200000 ekin = 0.214223573902254 | erot = 0.57086576066316 | epot = -15.4026033695722 | etot = -14.6175140350067 +201000 ekin = 0.214589119166907 | erot = 0.568292309386801 | epot = -15.4003954635645 | etot = -14.6175140350107 +202000 ekin = 0.215895325602457 | erot = 0.564664121433424 | epot = -15.3980734820503 | etot = -14.6175140350145 +203000 ekin = 0.218130347570136 | erot = 0.559900543318492 | epot = -15.395544925907 | etot = -14.6175140350184 +204000 ekin = 0.221292667473869 | erot = 0.553904074217835 | epot = -15.3927107767149 | etot = -14.6175140350232 +205000 ekin = 0.225376258610798 | erot = 0.546565915588112 | epot = -15.3894562092286 | etot = -14.6175140350297 +206000 ekin = 0.230354397529151 | erot = 0.537773288683187 | epot = -15.3856417212507 | etot = -14.6175140350384 +207000 ekin = 0.236165428414771 | erot = 0.527418806929786 | epot = -15.3810982703936 | etot = -14.617514035049 +208000 ekin = 0.242703261860427 | erot = 0.515412077175151 | epot = -15.3756293740966 | etot = -14.617514035061 +209000 ekin = 0.249814382550021 | erot = 0.501693407691568 | epot = -15.3690218253148 | etot = -14.6175140350732 +210000 ekin = 0.257301864855649 | erot = 0.486249049965564 | epot = -15.361064949905 | etot = -14.6175140350838 +211000 ekin = 0.264935635394273 | erot = 0.469126912720557 | epot = -15.3515765832057 | etot = -14.6175140350909 +212000 ekin = 0.272467183646406 | erot = 0.450451153648061 | epot = -15.3404323723872 | etot = -14.6175140350927 +213000 ekin = 0.279646306736793 | erot = 0.430433702677846 | epot = -15.3275940445023 | etot = -14.6175140350876 +214000 ekin = 0.286237611276688 | erot = 0.409381288017783 | epot = -15.3131329343691 | etot = -14.6175140350746 +215000 ekin = 0.292034643872632 | erot = 0.387696263734527 | epot = -15.2972449426606 | etot = -14.6175140350534 +216000 ekin = 0.296870258152624 | erot = 0.365870567411729 | epot = -15.2802548605889 | etot = -14.6175140350245 +217000 ekin = 0.300622666324868 | erot = 0.344472695102956 | epot = -15.2626093964168 | etot = -14.617514034989 +218000 ekin = 0.303217269541043 | erot = 0.324128407398458 | epot = -15.2448597118882 | etot = -14.6175140349487 +219000 ekin = 0.304624843911682 | erot = 0.305496496152239 | epot = -15.2276353749694 | etot = -14.6175140349055 +220000 ekin = 0.304856982073792 | erot = 0.289241221676068 | epot = -15.2116122386118 | etot = -14.6175140348619 +221000 ekin = 0.303959749544065 | erot = 0.276003133762455 | epot = -15.1974769181266 | etot = -14.61751403482 +222000 ekin = 0.302006434070655 | erot = 0.266369862265548 | epot = -15.1858903311184 | etot = -14.6175140347822 +223000 ekin = 0.299090105490396 | erot = 0.260848208954625 | epot = -15.1774523491954 | etot = -14.6175140347503 +224000 ekin = 0.29531650374511 | erot = 0.259838588557332 | epot = -15.1726691270288 | etot = -14.6175140347264 +225000 ekin = 0.290797600317434 | erot = 0.263612591735795 | epot = -15.1719242267649 | etot = -14.6175140347117 +226000 ekin = 0.285646103232653 | erot = 0.272294318080247 | epot = -15.1754544560203 | etot = -14.6175140347074 +227000 ekin = 0.279971018689074 | erot = 0.285846075011501 | epot = -15.1833311284151 | etot = -14.6175140347145 +228000 ekin = 0.273874374727583 | erot = 0.304059069119542 | epot = -15.1954474785804 | etot = -14.6175140347333 +229000 ekin = 0.267449174159942 | erot = 0.326549807965912 | epot = -15.2115130168895 | etot = -14.6175140347636 +230000 ekin = 0.260778614118952 | erot = 0.352763004039877 | epot = -15.2310556529637 | etot = -14.6175140348048 +231000 ekin = 0.253936564976955 | erot = 0.381981763344646 | epot = -15.2534323631772 | etot = -14.6175140348556 +232000 ekin = 0.24698923084228 | erot = 0.413345683736504 | epot = -15.2778489494931 | etot = -14.6175140349143 +233000 ekin = 0.239997814735683 | erot = 0.445877135783545 | epot = -15.3033889854978 | etot = -14.6175140349785 +234000 ekin = 0.233021891669698 | erot = 0.478515439398703 | epot = -15.3290513661138 | etot = -14.6175140350454 +235000 ekin = 0.226123071286244 | erot = 0.510157919201248 | epot = -15.3537950255994 | etot = -14.6175140351119 +236000 ekin = 0.219368436952614 | erot = 0.539706010633753 | epot = -15.3765884827609 | etot = -14.6175140351745 +237000 ekin = 0.212833212708479 | erot = 0.566113832023268 | epot = -15.3964610799618 | etot = -14.6175140352301 +238000 ekin = 0.206602165162757 | erot = 0.588436180449468 | epot = -15.412552380888 | etot = -14.6175140352757 +239000 ekin = 0.200769360307635 | erot = 0.605872583258753 | epot = -15.4241559788757 | etot = -14.6175140353093 +240000 ekin = 0.195436190928488 | erot = 0.617803458378408 | epot = -15.4307536846362 | etot = -14.6175140353293 +241000 ekin = 0.190707920284559 | erot = 0.623817360381655 | epot = -15.4320393160013 | etot = -14.6175140353351 +242000 ekin = 0.186689132523883 | erot = 0.623726737660644 | epot = -15.4279299055112 | etot = -14.6175140353267 +243000 ekin = 0.18347888087463 | erot = 0.61757185737741 | epot = -15.418564773557 | etot = -14.617514035305 +244000 ekin = 0.181166166759762 | erot = 0.60561292371356 | epot = -15.4042931257446 | etot = -14.6175140352713 +245000 ekin = 0.179826690515581 | erot = 0.588311983398978 | epot = -15.3856527091421 | etot = -14.6175140352276 +246000 ekin = 0.179521473344392 | erot = 0.566306329740652 | epot = -15.3633418382609 | etot = -14.6175140351758 +247000 ekin = 0.180297726608685 | erot = 0.54037552872489 | epot = -15.3381872904519 | etot = -14.6175140351184 +248000 ekin = 0.182192022180427 | erot = 0.511404282992934 | epot = -15.3111103402306 | etot = -14.6175140350572 +249000 ekin = 0.185235475058219 | erot = 0.480343275338998 | epot = -15.2830927853917 | etot = -14.6175140349945 +250000 ekin = 0.18946032457762 | erot = 0.448169956263045 | epot = -15.2551443157728 | etot = -14.6175140349321 +251000 ekin = 0.194907020011059 | erot = 0.415851007133659 | epot = -15.2282720620165 | etot = -14.6175140348718 +252000 ekin = 0.201630699422451 | erot = 0.384307951122869 | epot = -15.2034526853603 | etot = -14.617514034815 +253000 ekin = 0.209705815254746 | erot = 0.354387113740477 | epot = -15.1816069637584 | etot = -14.6175140347632 +254000 ekin = 0.219227629545986 | erot = 0.326834860919931 | epot = -15.1635765251836 | etot = -14.6175140347177 +255000 ekin = 0.230309407956005 | erot = 0.302278768995696 | epot = -15.1501022116313 | etot = -14.6175140346796 +256000 ekin = 0.243074422920893 | erot = 0.281215109558497 | epot = -15.1418035671295 | etot = -14.6175140346501 +257000 ekin = 0.257642364628865 | erot = 0.264002762945737 | epot = -15.139159162205 | etot = -14.6175140346304 +258000 ekin = 0.274110461102935 | erot = 0.250863404057276 | epot = -15.1424878997817 | etot = -14.6175140346215 +259000 ekin = 0.292530483428745 | erot = 0.241887528332562 | epot = -15.1519320463858 | etot = -14.6175140346245 +260000 ekin = 0.312883750214262 | erot = 0.237045600990929 | epot = -15.167443385845 | etot = -14.6175140346398 +261000 ekin = 0.335057071665646 | erot = 0.23620332462488 | epot = -15.1887744309582 | etot = -14.6175140346677 +262000 ekin = 0.358823075932977 | erot = 0.239139750883904 | epot = -15.2154768615246 | etot = -14.6175140347077 +263000 ekin = 0.383828346058697 | erot = 0.24556675356939 | epot = -15.2469091343868 | etot = -14.6175140347588 +264000 ekin = 0.409592161639846 | erot = 0.25514829095879 | epot = -15.2822544874178 | etot = -14.6175140348192 +265000 ekin = 0.435517425641053 | erot = 0.267517972446926 | epot = -15.3205494329745 | etot = -14.6175140348865 +266000 ekin = 0.460913759434934 | erot = 0.28229374222826 | epot = -15.3607215366211 | etot = -14.6175140349579 +267000 ekin = 0.485031075314244 | erot = 0.299088986461549 | epot = -15.4016340968062 | etot = -14.6175140350304 +268000 ekin = 0.507100517474285 | erot = 0.317519986657596 | epot = -15.4421345392328 | etot = -14.6175140351009 +269000 ekin = 0.526378761164296 | erot = 0.337210258004039 | epot = -15.4811030543346 | etot = -14.6175140351662 +270000 ekin = 0.542191399558024 | erot = 0.357792786171182 | epot = -15.5174982209533 | etot = -14.6175140352241 +271000 ekin = 0.55397150127625 | erot = 0.378911394713957 | epot = -15.5503969312626 | etot = -14.6175140352724 +272000 ekin = 0.561290243477908 | erot = 0.400222387434508 | epot = -15.579026666222 | etot = -14.6175140353095 +273000 ekin = 0.563877614618956 | erot = 0.421397250044594 | epot = -15.6027888999983 | etot = -14.6175140353347 +274000 ekin = 0.561632338448697 | erot = 0.442126671656052 | epot = -15.6212730454525 | etot = -14.6175140353478 +275000 ekin = 0.554621238225524 | erot = 0.462125606775959 | epot = -15.6342608803503 | etot = -14.6175140353488 +276000 ekin = 0.543069132888247 | erot = 0.481138682332307 | epot = -15.6417218505594 | etot = -14.6175140353389 +277000 ekin = 0.527340979966703 | erot = 0.498945052082944 | epot = -15.6438000673687 | etot = -14.617514035319 +278000 ekin = 0.507918337218215 | erot = 0.515361832412993 | epot = -15.6407942049222 | etot = -14.617514035291 +279000 ekin = 0.485372319602766 | erot = 0.53024547360125 | epot = -15.6331318284605 | etot = -14.6175140352565 +280000 ekin = 0.460335116507262 | erot = 0.543490744710295 | epot = -15.6213398964351 | etot = -14.6175140352175 +281000 ekin = 0.433471859961099 | erot = 0.555027349455695 | epot = -15.606013244593 | etot = -14.6175140351762 +282000 ekin = 0.405454262481042 | erot = 0.564814480005611 | epot = -15.5877827776215 | etot = -14.6175140351348 +283000 ekin = 0.376937038993841 | erot = 0.572833827991569 | epot = -15.56728490208 | etot = -14.6175140350946 +284000 ekin = 0.348537747962758 | erot = 0.579081711929156 | epot = -15.5451334949486 | etot = -14.6175140350567 +285000 ekin = 0.320820372083395 | erot = 0.583561068644996 | epot = -15.5218954757513 | etot = -14.6175140350229 +286000 ekin = 0.294282726921591 | erot = 0.586274110944376 | epot = -15.49807087286 | etot = -14.617514034994 +287000 ekin = 0.269347634013421 | erot = 0.58721647590847 | epot = -15.4740781448926 | etot = -14.6175140349707 +288000 ekin = 0.246357704467551 | erot = 0.586373659771232 | epot = -15.450245399192 | etot = -14.6175140349532 +289000 ekin = 0.22557352214567 | erot = 0.583720426230562 | epot = -15.4268079833179 | etot = -14.6175140349417 +290000 ekin = 0.207174962818393 | erot = 0.57922365744791 | epot = -15.4039126552014 | etot = -14.6175140349351 +291000 ekin = 0.191265313940187 | erot = 0.572848780862473 | epot = -15.3816281297352 | etot = -14.6175140349326 +292000 ekin = 0.177877757396419 | erot = 0.564569470031942 | epot = -15.3599612623613 | etot = -14.617514034933 +293000 ekin = 0.166983649288418 | erot = 0.554379837681261 | epot = -15.3388775219044 | etot = -14.6175140349348 +294000 ekin = 0.158501898150678 | erot = 0.542307895558042 | epot = -15.3183238286452 | etot = -14.6175140349364 +295000 ekin = 0.152308641379645 | erot = 0.528428741575596 | epot = -15.298251417892 | etot = -14.6175140349367 +296000 ekin = 0.148246390134139 | erot = 0.512875830575803 | epot = -15.2786362556445 | etot = -14.6175140349346 +297000 ekin = 0.146131889948737 | erot = 0.495848833634457 | epot = -15.2594947585125 | etot = -14.6175140349293 +298000 ekin = 0.145762142540829 | erot = 0.477616979344766 | epot = -15.2408931568064 | etot = -14.6175140349208 +299000 ekin = 0.146918339842591 | erot = 0.458517327975552 | epot = -15.2229497027275 | etot = -14.6175140349094 +300000 ekin = 0.149367830717969 | erot = 0.438948042713275 | epot = -15.205829908327 | etot = -14.6175140348958 +301000 ekin = 0.152864610233931 | erot = 0.419357266834875 | epot = -15.1897359119496 | etot = -14.6175140348808 +302000 ekin = 0.157149122640062 | erot = 0.400228590599294 | epot = -15.1748917481051 | etot = -14.6175140348658 +303000 ekin = 0.16194834771892 | erot = 0.382064246008704 | epot = -15.1615266285792 | etot = -14.6175140348516 +304000 ekin = 0.166977167327322 | erot = 0.365367110080369 | epot = -15.1498583122469 | etot = -14.6175140348392 +305000 ekin = 0.171941885875759 | erot = 0.350622387002877 | epot = -15.1400783077083 | etot = -14.6175140348297 +306000 ekin = 0.176546522696758 | erot = 0.338279561365245 | epot = -15.1323401188853 | etot = -14.6175140348233 +307000 ekin = 0.180502080572099 | erot = 0.328734935092634 | epot = -15.1267510504853 | etot = -14.6175140348206 +308000 ekin = 0.183539117579173 | erot = 0.32231506851894 | epot = -15.1233682209196 | etot = -14.6175140348214 +309000 ekin = 0.185422589168761 | erot = 0.31926113518105 | epot = -15.1221977591756 | etot = -14.6175140348258 +310000 ekin = 0.18596838252546 | erot = 0.319714556778101 | epot = -15.1231969741369 | etot = -14.6175140348333 +311000 ekin = 0.185060444471766 | erot = 0.323704474533048 | epot = -15.1262789538485 | etot = -14.6175140348436 +312000 ekin = 0.18266705569995 | erot = 0.331137883754578 | epot = -15.1313189743107 | etot = -14.6175140348562 +313000 ekin = 0.178854671448202 | erot = 0.341793554574001 | epot = -15.1381622608926 | etot = -14.6175140348704 +314000 ekin = 0.173797674113419 | erot = 0.355321045101389 | epot = -15.1466327541005 | etot = -14.6175140348857 +315000 ekin = 0.167782440686126 | erot = 0.371246117949507 | epot = -15.1565425935371 | etot = -14.6175140349014 +316000 ekin = 0.161204347699483 | erot = 0.388983636697569 | epot = -15.1677020193138 | etot = -14.6175140349167 +317000 ekin = 0.154556738723145 | erot = 0.407858516720337 | epot = -15.1799292903744 | etot = -14.6175140349309 +318000 ekin = 0.148411457828143 | erot = 0.427134549770667 | epot = -15.1930600425422 | etot = -14.6175140349434 +319000 ekin = 0.143391260343367 | erot = 0.446049980955804 | epot = -15.2069552762529 | etot = -14.6175140349537 +320000 ekin = 0.140135163879429 | erot = 0.463857713006082 | epot = -15.2215069118471 | etot = -14.6175140349616 +321000 ekin = 0.139258496830789 | erot = 0.479867117343116 | epot = -15.2366396491412 | etot = -14.6175140349673 +322000 ekin = 0.141309963686665 | erot = 0.493483840953484 | epot = -15.2523078396112 | etot = -14.6175140349711 +323000 ekin = 0.146728465401823 | erot = 0.504243890594755 | epot = -15.2684863909706 | etot = -14.6175140349741 +324000 ekin = 0.155802740978128 | erot = 0.511838753068286 | epot = -15.285155529024 | etot = -14.6175140349776 +325000 ekin = 0.168637192339279 | erot = 0.516129344219886 | epot = -15.3022805715426 | etot = -14.6175140349834 +326000 ekin = 0.185127492740314 | erot = 0.517147991937071 | epot = -15.31978951967 | etot = -14.6175140349926 +327000 ekin = 0.204949583924698 | erot = 0.515089155112464 | epot = -15.3375527740434 | etot = -14.6175140350062 +328000 ekin = 0.227565145375698 | erot = 0.510290835145397 | epot = -15.3553700155455 | etot = -14.6175140350244 +329000 ekin = 0.252245305620947 | erot = 0.503209396461946 | epot = -15.3729687371292 | etot = -14.6175140350463 +330000 ekin = 0.278112223737838 | erot = 0.494390678508285 | epot = -15.3900169373164 | etot = -14.6175140350703 +331000 ekin = 0.304195517643728 | erot = 0.484439927615862 | epot = -15.4061494803532 | etot = -14.6175140350936 +332000 ekin = 0.329497983391289 | erot = 0.473992405220338 | epot = -15.4210044237253 | etot = -14.6175140351137 +333000 ekin = 0.353063353197021 | erot = 0.463685785197061 | epot = -15.4342631735221 | etot = -14.617514035128 +334000 ekin = 0.374038491014966 | erot = 0.454134842084351 | epot = -15.4456873682339 | etot = -14.6175140351346 +335000 ekin = 0.391723520498624 | erot = 0.44590856262641 | epot = -15.4551461182577 | etot = -14.6175140351327 +336000 ekin = 0.405605581596876 | erot = 0.439509690041266 | epot = -15.4626293067607 | etot = -14.6175140351225 +337000 ekin = 0.415374601836511 | erot = 0.435356764652945 | epot = -15.4682454015947 | etot = -14.6175140351053 +338000 ekin = 0.420921997008494 | erot = 0.4337688621957 | epot = -15.4722048942871 | etot = -14.6175140350829 +339000 ekin = 0.422325110445994 | erot = 0.434953376212245 | epot = -15.4747925217162 | etot = -14.6175140350579 +340000 ekin = 0.419821259879065 | erot = 0.438997304560045 | epot = -15.4763325994719 | etot = -14.6175140350328 +341000 ekin = 0.413775534579932 | erot = 0.445862573585468 | epot = -15.4771521431752 | etot = -14.6175140350098 +342000 ekin = 0.404646174019828 | erot = 0.455385967573506 | epot = -15.4775461765844 | etot = -14.617514034991 +343000 ekin = 0.392950705832007 | erot = 0.467284215126369 | epot = -15.4777489559361 | etot = -14.6175140349777 +344000 ekin = 0.379235231728315 | erot = 0.481164689425287 | epot = -15.4779139561242 | etot = -14.6175140349706 +345000 ekin = 0.364048459932831 | erot = 0.49654196729344 | epot = -15.4781044621959 | etot = -14.6175140349696 +346000 ekin = 0.347921358320248 | erot = 0.512860132814242 | epot = -15.4782955261082 | etot = -14.6175140349738 +347000 ekin = 0.331352665808313 | erot = 0.529520204052381 | epot = -15.4783869048424 | etot = -14.6175140349817 +348000 ekin = 0.314799955037007 | erot = 0.545911447468509 | epot = -15.478225437497 | etot = -14.6175140349915 +349000 ekin = 0.298675493175969 | erot = 0.561444708833552 | epot = -15.4776342370106 | etot = -14.6175140350011 +350000 ekin = 0.28334581552179 | erot = 0.575585348315622 | epot = -15.4764451988457 | etot = -14.6175140350083 +351000 ekin = 0.269133730328657 | erot = 0.587883045338955 | epot = -15.474530810679 | etot = -14.6175140350114 +352000 ekin = 0.256321431306528 | erot = 0.597995738138102 | epot = -15.4718312044538 | etot = -14.6175140350092 +353000 ekin = 0.245153509655857 | erot = 0.605705335206491 | epot = -15.4683728798634 | etot = -14.617514035001 +354000 ekin = 0.235838910987786 | erot = 0.610923562934953 | epot = -15.4642765089099 | etot = -14.6175140349872 +355000 ekin = 0.228551231301984 | erot = 0.613687305426088 | epot = -15.4597525716969 | etot = -14.6175140349688 +356000 ekin = 0.223427131308619 | erot = 0.61414390282533 | epot = -15.4550850690815 | etot = -14.6175140349475 +357000 ekin = 0.220563006919496 | erot = 0.612527933402533 | epot = -15.4506049752473 | etot = -14.6175140349253 +358000 ekin = 0.220010333199303 | erot = 0.609131855544879 | epot = -15.4466562236489 | etot = -14.6175140349047 +359000 ekin = 0.221770268741646 | erot = 0.604273418958276 | epot = -15.443557722588 | etot = -14.6175140348881 +360000 ekin = 0.225788163654918 | erot = 0.598262925571842 | epot = -15.4415651241044 | etot = -14.6175140348777 +361000 ekin = 0.231948578438913 | erot = 0.59137325198523 | epot = -15.4408358652996 | etot = -14.6175140348754 +362000 ekin = 0.240071331019464 | erot = 0.583815109039738 | epot = -15.4414004749418 | etot = -14.6175140348826 +363000 ekin = 0.249908988059078 | erot = 0.575719406612622 | epot = -15.4431424295716 | etot = -14.6175140348999 +364000 ekin = 0.261146140583132 | erot = 0.56712790648618 | epot = -15.4457880819966 | etot = -14.6175140349273 +365000 ekin = 0.273400773646818 | erot = 0.557992653604894 | epot = -15.4489074622159 | etot = -14.6175140349642 +366000 ekin = 0.286228056504663 | erot = 0.548184015757871 | epot = -15.4519261072718 | etot = -14.6175140350093 +367000 ekin = 0.299126926926786 | erot = 0.537506547610907 | epot = -15.4541475095983 | etot = -14.6175140350606 +368000 ekin = 0.311549892639084 | erot = 0.525721330951755 | epot = -15.4547852587065 | etot = -14.6175140351156 +369000 ekin = 0.322916493342769 | erot = 0.512572942753926 | epot = -15.4530034712682 | etot = -14.6175140351715 +370000 ekin = 0.332630833324557 | erot = 0.497818805481132 | epot = -15.4479636740308 | etot = -14.6175140352251 +371000 ekin = 0.340103492446634 | erot = 0.481258447415918 | epot = -15.4388759751356 | etot = -14.6175140352731 +372000 ekin = 0.344777943664193 | erot = 0.462760223983496 | epot = -15.4250522029596 | etot = -14.6175140353119 +373000 ekin = 0.346161332162081 | erot = 0.442283380417406 | epot = -15.405958747918 | etot = -14.6175140353385 +374000 ekin = 0.343859062980667 | erot = 0.419893962766177 | epot = -15.3812670610967 | etot = -14.6175140353498 +375000 ekin = 0.337612023151491 | erot = 0.395773904235502 | epot = -15.35089996273 | etot = -14.617514035343 +376000 ekin = 0.327334336193659 | erot = 0.370223433835828 | epot = -15.3150718053453 | etot = -14.6175140353159 +377000 ekin = 0.313148263712968 | erot = 0.3436575453366 | epot = -15.2743198443167 | etot = -14.6175140352671 +378000 ekin = 0.295411338277735 | erot = 0.316597454537734 | epot = -15.2295228280119 | etot = -14.6175140351964 +379000 ekin = 0.274729408510529 | erot = 0.289657740939432 | epot = -15.1819011845551 | etot = -14.6175140351051 +380000 ekin = 0.251948675267414 | erot = 0.263529414055011 | epot = -15.1329921243187 | etot = -14.6175140349963 +381000 ekin = 0.228120837035203 | erot = 0.238958749468097 | epot = -15.0845936213794 | etot = -14.6175140348761 +382000 ekin = 0.204438854506746 | erot = 0.216721270519329 | epot = -15.0386741597779 | etot = -14.6175140347518 +383000 ekin = 0.182146263755385 | erot = 0.19759188098445 | epot = -14.9972521793722 | etot = -14.6175140346323 +384000 ekin = 0.162429780679522 | erot = 0.182311896924387 | epot = -14.9622557121308 | etot = -14.6175140345269 +385000 ekin = 0.146310622123822 | erot = 0.171555128911536 | epot = -14.9353797854792 | etot = -14.6175140344439 +386000 ekin = 0.134552389652403 | erot = 0.165895597224741 | epot = -14.9179620212657 | etot = -14.6175140343886 +387000 ekin = 0.127600986328395 | erot = 0.165779213534325 | epot = -14.9108942342266 | etot = -14.6175140343639 +388000 ekin = 0.125565151523028 | erot = 0.171500950984996 | epot = -14.9145801368772 | etot = -14.6175140343691 +389000 ekin = 0.128237001096973 | erot = 0.183188026636525 | epot = -14.9289390621349 | etot = -14.6175140344014 +390000 ekin = 0.135143637923168 | erot = 0.200788930663413 | epot = -14.9534466030433 | etot = -14.6175140344567 +391000 ekin = 0.145616156499953 | erot = 0.224068074688611 | epot = -14.9871982657191 | etot = -14.6175140345306 +392000 ekin = 0.158862235246809 | erot = 0.252606362171908 | epot = -15.0289826320371 | etot = -14.6175140346184 +393000 ekin = 0.174032087603698 | erot = 0.285808726839658 | epot = -15.0773548491589 | etot = -14.6175140347155 +394000 ekin = 0.190272707003915 | erot = 0.322920107512839 | epot = -15.1307068493349 | etot = -14.6175140348181 +395000 ekin = 0.206769905102427 | erot = 0.363051013228117 | epot = -15.1873349532527 | etot = -14.6175140349221 +396000 ekin = 0.222780272470673 | erot = 0.405212687947373 | epot = -15.2455069954414 | etot = -14.6175140350234 +397000 ekin = 0.23765569871957 | erot = 0.448360183482314 | epot = -15.3035299173199 | etot = -14.6175140351181 +398000 ekin = 0.250862154070766 | erot = 0.491439914329229 | epot = -15.3598161036022 | etot = -14.6175140352022 +399000 ekin = 0.261993055954332 | erot = 0.533437059170124 | epot = -15.4129441503972 | etot = -14.6175140352727 +400000 ekin = 0.270776550507805 | erot = 0.573417887949055 | epot = -15.4617084737844 | etot = -14.6175140353276 +401000 ekin = 0.277075831016468 | erot = 0.610562842823512 | epot = -15.505152709206 | etot = -14.617514035366 +402000 ekin = 0.280882158892238 | erot = 0.644187798759056 | epot = -15.5425839930397 | etot = -14.6175140353884 +403000 ekin = 0.282301228579434 | erot = 0.673752968641712 | epot = -15.5735682326173 | etot = -14.6175140353962 +404000 ekin = 0.281534519812515 | erot = 0.698860907481931 | epot = -15.5979094626858 | etot = -14.6175140353913 +405000 ekin = 0.278857975737129 | erot = 0.719246574878154 | epot = -15.6156185859915 | etot = -14.6175140353763 +406000 ekin = 0.274600555759475 | erot = 0.73476315739679 | epot = -15.6268777485094 | etot = -14.6175140353531 +407000 ekin = 0.269124923358509 | erot = 0.745367259285065 | epot = -15.6320062179673 | etot = -14.6175140353237 +408000 ekin = 0.262811853165719 | erot = 0.751106276665231 | epot = -15.63143216512 | etot = -14.6175140352891 +409000 ekin = 0.256049112192117 | erot = 0.752109968276187 | epot = -15.6256731157185 | etot = -14.6175140352502 +410000 ekin = 0.249224269809732 | erot = 0.74858433225965 | epot = -15.6153226372768 | etot = -14.6175140352074 +411000 ekin = 0.242720888553437 | erot = 0.740809103918433 | epot = -15.6010440276326 | etot = -14.6175140351607 +412000 ekin = 0.236916379506095 | erot = 0.729136085380854 | epot = -15.5835664999974 | etot = -14.6175140351104 +413000 ekin = 0.232179735243653 | erot = 0.713985498456999 | epot = -15.5636792687578 | etot = -14.6175140350572 +414000 ekin = 0.228867632642243 | erot = 0.695838652585891 | epot = -15.5422203202302 | etot = -14.6175140350021 +415000 ekin = 0.227317772307856 | erot = 0.675225695396218 | epot = -15.5200575026509 | etot = -14.6175140349469 +416000 ekin = 0.227838940777607 | erot = 0.652708261105161 | epot = -15.4980612367764 | etot = -14.6175140348937 +417000 ekin = 0.230697970866891 | erot = 0.628857925336047 | epot = -15.4770699310479 | etot = -14.617514034845 +418000 ekin = 0.236104416120681 | erot = 0.604232291329749 | epot = -15.4578507422538 | etot = -14.6175140348034 +419000 ekin = 0.244194252200401 | erot = 0.579351108945114 | epot = -15.4410593959166 | etot = -14.6175140347711 +420000 ekin = 0.255014214168464 | erot = 0.554674986841152 | epot = -15.4272032357598 | etot = -14.6175140347502 +421000 ekin = 0.268508458340295 | erot = 0.530589008736334 | epot = -15.4166115018185 | etot = -14.6175140347418 +422000 ekin = 0.284509119560496 | erot = 0.507392982380571 | epot = -15.4094161366875 | etot = -14.6175140347464 +423000 ekin = 0.302732060426934 | erot = 0.485299248118979 | epot = -15.4055453433093 | etot = -14.6175140347634 +424000 ekin = 0.322778728051398 | erot = 0.464438075670481 | epot = -15.4047308385137 | etot = -14.6175140347918 +425000 ekin = 0.344144594922637 | erot = 0.444869796712131 | epot = -15.4065284264641 | etot = -14.6175140348293 +426000 ekin = 0.366234204300038 | erot = 0.426602052983704 | epot = -15.4103502921573 | etot = -14.6175140348735 +427000 ekin = 0.388382398339816 | erot = 0.409609962240036 | epot = -15.4155063955013 | etot = -14.6175140349214 +428000 ekin = 0.409880900047524 | erot = 0.393856678091899 | epot = -15.4212516131094 | etot = -14.6175140349699 +429000 ekin = 0.430009061106479 | erot = 0.379311788381591 | epot = -15.4268348845041 | etot = -14.617514035016 +430000 ekin = 0.448067283636575 | erot = 0.3659652824005 | epot = -15.4315466010941 | etot = -14.617514035057 +431000 ekin = 0.463411378723588 | erot = 0.353835411175161 | epot = -15.4347608249895 | etot = -14.6175140350907 +432000 ekin = 0.475485941535269 | erot = 0.342969616703674 | epot = -15.4359695933546 | etot = -14.6175140351156 +433000 ekin = 0.483854704021334 | erot = 0.333438714396283 | epot = -15.4348074535483 | etot = -14.6175140351307 +434000 ekin = 0.488225698519521 | erot = 0.325325491782385 | epot = -15.4310652254377 | etot = -14.6175140351358 +435000 ekin = 0.48846961521868 | erot = 0.318709988965965 | epot = -15.4246936393157 | etot = -14.6175140351311 +436000 ekin = 0.484629100798397 | erot = 0.313653867974891 | epot = -15.4157970038909 | etot = -14.6175140351176 +437000 ekin = 0.476917712285193 | erot = 0.310186654191006 | epot = -15.4046184015729 | etot = -14.6175140350967 +438000 ekin = 0.465707830236428 | erot = 0.308296241623089 | epot = -15.3915181069294 | etot = -14.6175140350699 +439000 ekin = 0.45150753680146 | erot = 0.30792515377069 | epot = -15.3769467256113 | etot = -14.6175140350391 +440000 ekin = 0.434927659014138 | erot = 0.308973010492868 | epot = -15.3614147045135 | etot = -14.6175140350065 +441000 ekin = 0.416641657349937 | erot = 0.311304747383582 | epot = -15.3454604397074 | etot = -14.6175140349739 +442000 ekin = 0.397341542601571 | erot = 0.314762618736297 | epot = -15.3296181962812 | etot = -14.6175140349433 +443000 ekin = 0.377694362715545 | erot = 0.319179725729324 | epot = -15.314388123361 | etot = -14.6175140349161 +444000 ekin = 0.358304425136817 | erot = 0.32439329819003 | epot = -15.3002117582203 | etot = -14.6175140348934 +445000 ekin = 0.339684383335156 | erot = 0.330254911559461 | epot = -15.2874533297707 | etot = -14.6175140348761 +446000 ekin = 0.322237701351822 | erot = 0.336636009508 | epot = -15.2763877457241 | etot = -14.6175140348643 +447000 ekin = 0.30625308658371 | erot = 0.34342824275766 | epot = -15.2671953641993 | etot = -14.6175140348579 +448000 ekin = 0.291909091343975 | erot = 0.350538602019967 | epot = -15.2599617282208 | etot = -14.6175140348568 +449000 ekin = 0.279285717664377 | erot = 0.357880263087886 | epot = -15.254680015613 | etot = -14.6175140348608 +450000 ekin = 0.268379332693754 | erot = 0.365360767815974 | epot = -15.2512541353793 | etot = -14.6175140348696 +451000 ekin = 0.259117719163031 | erot = 0.372869677558793 | epot = -15.2495014316051 | etot = -14.6175140348833 +452000 ekin = 0.251373384973835 | erot = 0.380268095669032 | epot = -15.2491555155445 | etot = -14.6175140349017 +453000 ekin = 0.24497482412797 | erot = 0.387382402362676 | epot = -15.2498712614149 | etot = -14.6175140349243 +454000 ekin = 0.239716691076598 | erot = 0.394004131859313 | epot = -15.251234857886 | etot = -14.6175140349501 +455000 ekin = 0.235370413814522 | erot = 0.399897145639913 | epot = -15.252781594432 | etot = -14.6175140349776 +456000 ekin = 0.231696513790871 | erot = 0.404812188422525 | epot = -15.254022737218 | etot = -14.6175140350046 +457000 ekin = 0.22845901443235 | erot = 0.408507709512969 | epot = -15.2544807589739 | etot = -14.6175140350285 +458000 ekin = 0.225441196082656 | erot = 0.41077470562198 | epot = -15.2537299367515 | etot = -14.6175140350469 +459000 ekin = 0.22246101894078 | erot = 0.411462514810095 | epot = -15.251437568808 | etot = -14.6175140350572 +460000 ekin = 0.219384094438714 | erot = 0.410502136527495 | epot = -15.2474002660241 | etot = -14.6175140350579 +461000 ekin = 0.21613224524022 | erot = 0.40792384413126 | epot = -15.2415701244196 | etot = -14.6175140350481 +462000 ekin = 0.212686361973382 | erot = 0.403866554422734 | epot = -15.2340669514243 | etot = -14.6175140350282 +463000 ekin = 0.209083218482854 | erot = 0.398577486489151 | epot = -15.2251747399712 | etot = -14.6175140349992 +464000 ekin = 0.20540688826373 | erot = 0.392401883856613 | epot = -15.2153228070836 | etot = -14.6175140349633 +465000 ekin = 0.201776197881068 | erot = 0.385763783461919 | epot = -15.2050540162659 | etot = -14.6175140349229 +466000 ekin = 0.198330130961181 | erot = 0.379139817336986 | epot = -15.1949839831793 | etot = -14.6175140348811 +467000 ekin = 0.195213224017124 | erot = 0.373028711257475 | epot = -15.1857559701151 | etot = -14.6175140348405 +468000 ekin = 0.192562810062158 | erot = 0.367919448414916 | epot = -15.1779962932808 | etot = -14.6175140348037 +469000 ekin = 0.190499545154769 | erot = 0.364261004085612 | epot = -15.1722745840131 | etot = -14.6175140347727 +470000 ekin = 0.18912208603274 | erot = 0.362436180586983 | epot = -15.1690723013684 | etot = -14.6175140347487 +471000 ekin = 0.188506156938867 | erot = 0.362741456207278 | epot = -15.1687616478786 | etot = -14.6175140347325 +472000 ekin = 0.188707621222394 | erot = 0.365373993438347 | epot = -15.1715956493845 | etot = -14.6175140347238 +473000 ekin = 0.189768618622282 | erot = 0.370426120543888 | epot = -15.1777087738883 | etot = -14.6175140347222 +474000 ekin = 0.191725397341772 | erot = 0.377886798112635 | epot = -15.1871262301808 | etot = -14.6175140347264 +475000 ekin = 0.194616213071371 | erot = 0.387648901412467 | epot = -15.1997791492193 | etot = -14.6175140347354 +476000 ekin = 0.19848763616133 | erot = 0.399520678155556 | epot = -15.2155223490651 | etot = -14.6175140347483 +477000 ekin = 0.203397790430575 | erot = 0.413239540254448 | epot = -15.234151365449 | etot = -14.617514034764 +478000 ekin = 0.209415519783994 | erot = 0.428486466926518 | epot = -15.2554160214928 | etot = -14.6175140347823 +479000 ekin = 0.216615156595488 | erot = 0.444899686771521 | epot = -15.2790288781697 | etot = -14.6175140348027 +480000 ekin = 0.225067223158495 | erot = 0.462086880017487 | epot = -15.3046681380014 | etot = -14.6175140348255 +481000 ekin = 0.234826185148526 | erot = 0.479635803738694 | epot = -15.3319760237382 | etot = -14.6175140348509 +482000 ekin = 0.24591693935593 | erot = 0.497123799837189 | epot = -15.3605547740723 | etot = -14.6175140348792 +483000 ekin = 0.258322039581471 | erot = 0.514126984880484 | epot = -15.3899630593723 | etot = -14.6175140349103 +484000 ekin = 0.271971667055458 | erot = 0.530229960568097 | epot = -15.4197156625675 | etot = -14.617514034944 +485000 ekin = 0.286738030810237 | erot = 0.545036619609161 | epot = -15.4492886853988 | etot = -14.6175140349794 +486000 ekin = 0.302435294442602 | erot = 0.558182125190157 | epot = -15.4781314546481 | etot = -14.6175140350154 +487000 ekin = 0.318825369858635 | erot = 0.569345540302413 | epot = -15.5056849452114 | etot = -14.6175140350504 +488000 ekin = 0.335629120856599 | erot = 0.578262027782435 | epot = -15.5314051837218 | etot = -14.6175140350827 +489000 ekin = 0.352541803825719 | erot = 0.584733173542254 | epot = -15.5547890124787 | etot = -14.6175140351108 +490000 ekin = 0.369251041133798 | erot = 0.58863390237619 | epot = -15.5753989786432 | etot = -14.6175140351332 +491000 ekin = 0.385455339944008 | erot = 0.589914693970058 | epot = -15.5928840690631 | etot = -14.6175140351491 +492000 ekin = 0.40088115647899 | erot = 0.588598334680754 | epot = -15.6069935263179 | etot = -14.6175140351581 +493000 ekin = 0.415296746377553 | erot = 0.584771169137649 | epot = -15.6175819506758 | etot = -14.6175140351606 +494000 ekin = 0.428521503102931 | erot = 0.578569614095801 | epot = -15.6246051523561 | etot = -14.6175140351573 +495000 ekin = 0.440430011858771 | erot = 0.570163426568569 | epot = -15.6281074735768 | etot = -14.6175140351495 +496000 ekin = 0.450950706316734 | erot = 0.559737766477586 | epot = -15.628202507933 | etot = -14.6175140351387 +497000 ekin = 0.460059581798191 | erot = 0.547476355485745 | epot = -15.6250499724103 | etot = -14.6175140351264 +498000 ekin = 0.467769906492318 | erot = 0.533547985555278 | epot = -15.6188319271617 | etot = -14.6175140351141 +499000 ekin = 0.474119221073082 | erot = 0.518098277332704 | epot = -15.6097315335085 | etot = -14.6175140351027 +500000 ekin = 0.47915510663518 | erot = 0.501247978937513 | epot = -15.5979171206656 | etot = -14.6175140350929 +501000 ekin = 0.482921233338969 | erot = 0.483098304082662 | epot = -15.5835335725064 | etot = -14.6175140350848 +502000 ekin = 0.485445093649088 | erot = 0.463742920559554 | epot = -15.5667020492864 | etot = -14.6175140350777 +503000 ekin = 0.486728599209648 | erot = 0.443285305605623 | epot = -15.5475279398862 | etot = -14.6175140350709 +504000 ekin = 0.486742408087926 | erot = 0.421859374631785 | epot = -15.5261158177828 | etot = -14.6175140350631 +505000 ekin = 0.485424480827694 | erot = 0.399650657768087 | epot = -15.5025891736488 | etot = -14.617514035053 +506000 ekin = 0.48268297341187 | erot = 0.376914939267219 | epot = -15.4771119477182 | etot = -14.6175140350392 +507000 ekin = 0.478403198154612 | erot = 0.353991273961029 | epot = -15.4499085071364 | etot = -14.6175140350208 +508000 ekin = 0.472458052935441 | erot = 0.331306710133916 | epot = -15.4212787980666 | etot = -14.6175140349972 +509000 ekin = 0.46472106285539 | erot = 0.309370883447747 | epot = -15.3916059812718 | etot = -14.6175140349687 +510000 ekin = 0.455081004104095 | erot = 0.288759823578743 | epot = -15.3613548626186 | etot = -14.6175140349358 +511000 ekin = 0.443456979180403 | erot = 0.270089690707411 | epot = -15.3310607047875 | etot = -14.6175140348996 +512000 ekin = 0.429812848219575 | erot = 0.25398253489869 | epot = -15.3013094179802 | etot = -14.6175140348619 +513000 ekin = 0.414169942618988 | erot = 0.241027258547328 | epot = -15.2727112359908 | etot = -14.6175140348245 +514000 ekin = 0.396617122319459 | erot = 0.231739657368316 | epot = -15.245870814477 | etot = -14.6175140347893 +515000 ekin = 0.377317407138787 | erot = 0.226525548757195 | epot = -15.2213569906539 | etot = -14.6175140347579 +516000 ekin = 0.356510629533613 | erot = 0.225650587239684 | epot = -15.1996752515051 | etot = -14.6175140347318 +517000 ekin = 0.334511811731556 | erot = 0.229219509886492 | epot = -15.1812453563299 | etot = -14.6175140347118 +518000 ekin = 0.311705249160021 | erot = 0.23716641592675 | epot = -15.1663856997854 | etot = -14.6175140346987 +519000 ekin = 0.288534562405509 | erot = 0.249256456193826 | epot = -15.1553050532917 | etot = -14.6175140346923 +520000 ekin = 0.265489234982404 | erot = 0.265098165451267 | epot = -15.1481014351262 | etot = -14.6175140346925 +521000 ekin = 0.243088358087729 | erot = 0.284164745160129 | epot = -15.1447671379464 | etot = -14.6175140346986 +522000 ekin = 0.221862437060792 | erot = 0.305821970140486 | epot = -15.1451984419111 | etot = -14.6175140347098 +523000 ekin = 0.202334169776215 | erot = 0.329360070797338 | epot = -15.149208275299 | etot = -14.6175140347255 +524000 ekin = 0.184999091076189 | erot = 0.354026911471086 | epot = -15.1565400372918 | etot = -14.6175140347445 +525000 ekin = 0.170306912739355 | erot = 0.379059948771691 | epot = -15.1668808962774 | etot = -14.6175140347664 +526000 ekin = 0.158644243148445 | erot = 0.403715126925631 | epot = -15.1798734048646 | etot = -14.6175140347905 +527000 ekin = 0.150319367666608 | erot = 0.427291025812717 | epot = -15.1951244282958 | etot = -14.6175140348165 +528000 ekin = 0.145549592055318 | erot = 0.449147424933815 | epot = -15.2122110518333 | etot = -14.6175140348441 +529000 ekin = 0.144451603984815 | erot = 0.46871812185095 | epot = -15.2306837607091 | etot = -14.6175140348734 +530000 ekin = 0.147035267138349 | erot = 0.485518371011605 | epot = -15.2500676730542 | etot = -14.6175140349042 +531000 ekin = 0.153201203684292 | erot = 0.499147835497304 | epot = -15.2698630741182 | etot = -14.6175140349366 +532000 ekin = 0.162742448479717 | erot = 0.509290301682708 | epot = -15.2895467851327 | etot = -14.6175140349702 +533000 ekin = 0.175350354881916 | erot = 0.515711587206721 | epot = -15.3085759770934 | etot = -14.6175140350047 +534000 ekin = 0.190624856013519 | erot = 0.518257146630614 | epot = -15.3263960376834 | etot = -14.6175140350393 +535000 ekin = 0.208088493536824 | erot = 0.516850140104756 | epot = -15.3424526687142 | etot = -14.6175140350726 +536000 ekin = 0.227204325842689 | erot = 0.511491240065728 | epot = -15.3562096010119 | etot = -14.6175140351035 +537000 ekin = 0.247396768812984 | erot = 0.502260311074185 | epot = -15.3671711150173 | etot = -14.6175140351302 +538000 ekin = 0.268074342413392 | erot = 0.489319600961478 | epot = -15.3749079785256 | etot = -14.6175140351508 +539000 ekin = 0.288653182933449 | erot = 0.4729176796722 | epot = -15.3790848977693 | etot = -14.6175140351637 +540000 ekin = 0.308579985825782 | erot = 0.453392904739592 | epot = -15.3794869257329 | etot = -14.6175140351675 +541000 ekin = 0.327353008191246 | erot = 0.431174973010967 | epot = -15.3760420163633 | etot = -14.6175140351611 +542000 ekin = 0.344539853506965 | erot = 0.406783142889028 | epot = -15.3688370315399 | etot = -14.6175140351439 +543000 ekin = 0.359790986513993 | erot = 0.380819988063805 | epot = -15.3581250096939 | etot = -14.6175140351161 +544000 ekin = 0.37284826309085 | erot = 0.353960030672464 | epot = -15.344322328842 | etot = -14.6175140350787 +545000 ekin = 0.383548167009815 | erot = 0.326933212481791 | epot = -15.3279954145248 | etot = -14.6175140350332 +546000 ekin = 0.391819867385749 | erot = 0.300503784237994 | epot = -15.3098376866053 | etot = -14.6175140349815 +547000 ekin = 0.397678590182396 | erot = 0.275445713887096 | epot = -15.2906383389958 | etot = -14.6175140349263 +548000 ekin = 0.401215088504832 | erot = 0.252516050366015 | epot = -15.2712451737408 | etot = -14.6175140348699 +549000 ekin = 0.402582175512791 | erot = 0.232427794767637 | epot = -15.2525240050959 | etot = -14.6175140348155 +550000 ekin = 0.401979352687969 | erot = 0.215823740833009 | epot = -15.2353171282862 | etot = -14.6175140347652 +551000 ekin = 0.399636550193996 | erot = 0.203252510909739 | epot = -15.220403095825 | etot = -14.6175140347213 +552000 ekin = 0.395797934840894 | erot = 0.195147714573778 | epot = -15.2084596841007 | etot = -14.617514034686 +553000 ekin = 0.390706676476196 | erot = 0.191810879117336 | epot = -15.2000315902546 | etot = -14.6175140346611 +554000 ekin = 0.384591526958096 | erot = 0.19339860945437 | epot = -15.1955041710601 | etot = -14.6175140346476 +555000 ekin = 0.377656068332676 | erot = 0.199914362894006 | epot = -15.1950844658734 | etot = -14.6175140346467 +556000 ekin = 0.370071512615683 | erot = 0.211205266307111 | epot = -15.1987908135806 | etot = -14.6175140346578 +557000 ekin = 0.361973939272813 | erot = 0.226964515102972 | epot = -15.2064524890562 | etot = -14.6175140346805 +558000 ekin = 0.353466765020817 | erot = 0.246739996102199 | epot = -15.2177207958362 | etot = -14.6175140347132 +559000 ekin = 0.344628961765223 | erot = 0.269949765670651 | epot = -15.2320927621895 | etot = -14.6175140347536 +560000 ekin = 0.335528980568065 | erot = 0.295904778796298 | epot = -15.248947794163 | etot = -14.6175140347986 +561000 ekin = 0.326243446081694 | erot = 0.32383871490908 | epot = -15.2675961958353 | etot = -14.6175140348445 +562000 ekin = 0.316878486813705 | erot = 0.352943857553535 | epot = -15.2873363792542 | etot = -14.617514034887 +563000 ekin = 0.307590234581993 | erot = 0.382410843957943 | epot = -15.3075151134627 | etot = -14.6175140349227 +564000 ekin = 0.298599911427723 | erot = 0.411468934029848 | epot = -15.3275828804063 | etot = -14.6175140349488 +565000 ekin = 0.290198521501613 | erot = 0.439422606477982 | epot = -15.3471351629436 | etot = -14.617514034964 +566000 ekin = 0.282736992095915 | erot = 0.465680158920146 | epot = -15.3659311859852 | etot = -14.6175140349691 +567000 ekin = 0.276599956454237 | erot = 0.489770841523137 | epot = -15.3838848329439 | etot = -14.6175140349665 +568000 ekin = 0.272165052790849 | erot = 0.51134888782089 | epot = -15.4010279755719 | etot = -14.6175140349602 +569000 ekin = 0.269753809413351 | erot = 0.530185258477429 | epot = -15.4174531028455 | etot = -14.6175140349547 +570000 ekin = 0.269583567607364 | erot = 0.546150320474836 | epot = -15.4332479230362 | etot = -14.617514034954 +571000 ekin = 0.271731068577875 | erot = 0.559192265325752 | epot = -15.4484373688642 | etot = -14.6175140349606 +572000 ekin = 0.276116495687091 | erot = 0.569316321634121 | epot = -15.4629468522959 | etot = -14.6175140349747 +573000 ekin = 0.282512256444534 | erot = 0.576569321998237 | epot = -15.4765956134374 | etot = -14.6175140349946 +574000 ekin = 0.290574483947443 | erot = 0.58103049076154 | epot = -15.4891190097262 | etot = -14.6175140350172 +575000 ekin = 0.299890113326593 | erot = 0.582808418137594 | epot = -15.5002125665028 | etot = -14.6175140350386 +576000 ekin = 0.310029076130859 | erot = 0.582041678954832 | epot = -15.5095847901412 | etot = -14.6175140350555 +577000 ekin = 0.320591144135675 | erot = 0.578899817193377 | epot = -15.5170049963946 | etot = -14.6175140350655 +578000 ekin = 0.331239680817734 | erot = 0.573581904321388 | epot = -15.5223356202072 | etot = -14.6175140350681 +579000 ekin = 0.341718767395713 | erot = 0.566311213814816 | epot = -15.5255440162742 | etot = -14.6175140350637 +580000 ekin = 0.351854361646192 | erot = 0.557326170820746 | epot = -15.5266945675209 | etot = -14.617514035054 +581000 ekin = 0.361543170719959 | erot = 0.546869043111512 | epot = -15.5259262488727 | etot = -14.6175140350412 +582000 ekin = 0.370734291431731 | erot = 0.535174473618127 | epot = -15.5234228000774 | etot = -14.6175140350275 +583000 ekin = 0.37940854514636 | erot = 0.522459863754317 | epot = -15.5193824439152 | etot = -14.6175140350145 +584000 ekin = 0.387559338332064 | erot = 0.50891899993969 | epot = -15.5139923732753 | etot = -14.6175140350036 +585000 ekin = 0.395177418309436 | erot = 0.494719483694829 | epot = -15.5074109369994 | etot = -14.6175140349952 +586000 ekin = 0.402240533516594 | erot = 0.480003760424791 | epot = -15.4997583289309 | etot = -14.6175140349895 +587000 ekin = 0.408707997145263 | erot = 0.464893014294175 | epot = -15.4911150464257 | etot = -14.6175140349862 +588000 ekin = 0.41451954577295 | erot = 0.449492951760516 | epot = -15.4815265325182 | etot = -14.6175140349847 +589000 ekin = 0.419597612555334 | erot = 0.43390048790532 | epot = -15.4710121354448 | etot = -14.6175140349841 +590000 ekin = 0.423852083806567 | erot = 0.418210489542958 | epot = -15.4595766083332 | etot = -14.6175140349837 +591000 ekin = 0.427186671517479 | erot = 0.402521929657892 | epot = -15.447222636158 | etot = -14.6175140349826 +592000 ekin = 0.429506137373686 | erot = 0.386943005728737 | epot = -15.4339631780827 | etot = -14.6175140349802 +593000 ekin = 0.430723706116615 | erot = 0.371594936609099 | epot = -15.4198326777017 | etot = -14.617514034976 +594000 ekin = 0.430768094953839 | erot = 0.356614269836478 | epot = -15.4048963997596 | etot = -14.6175140349693 +595000 ekin = 0.42958966483036 | erot = 0.34215360916983 | epot = -15.3892573089602 | etot = -14.61751403496 +596000 ekin = 0.427165296133674 | erot = 0.328380718540701 | epot = -15.3730600496226 | etot = -14.6175140349482 +597000 ekin = 0.423501658500188 | erot = 0.315475989401846 | epot = -15.3564916828361 | etot = -14.617514034934 +598000 ekin = 0.418636501255824 | erot = 0.30362835958022 | epot = -15.3397788957539 | etot = -14.6175140349178 +599000 ekin = 0.412638207582771 | erot = 0.293029673722298 | epot = -15.3231819162053 | etot = -14.6175140349002 +600000 ekin = 0.405603414753992 | erot = 0.283867637225037 | epot = -15.306985086861 | etot = -14.6175140348819 +601000 ekin = 0.397652939448924 | erot = 0.27631757335997 | epot = -15.2914845476729 | etot = -14.617514034864 +602000 ekin = 0.388926339151977 | erot = 0.270533300127966 | epot = -15.2769736741272 | etot = -14.6175140348472 +603000 ekin = 0.379575547711323 | erot = 0.266637582798157 | epot = -15.2637271653422 | etot = -14.6175140348327 +604000 ekin = 0.369758112224678 | erot = 0.264712769809213 | epot = -15.2519849168553 | etot = -14.6175140348214 +605000 ekin = 0.359630614964776 | erot = 0.264792359550131 | epot = -15.241937009329 | etot = -14.617514034814 +606000 ekin = 0.349342882571482 | erot = 0.266854337886994 | epot = -15.2337112552696 | etot = -14.6175140348111 +607000 ekin = 0.339033558751721 | erot = 0.270817131627805 | epot = -15.2273647251923 | etot = -14.6175140348128 +608000 ekin = 0.328827538259558 | erot = 0.276538908097645 | epot = -15.2228804811762 | etot = -14.617514034819 +609000 ekin = 0.318835621087791 | erot = 0.283820700144912 | epot = -15.2201703560617 | etot = -14.617514034829 +610000 ekin = 0.309156542568471 | erot = 0.292413461056483 | epot = -15.2190840384669 | etot = -14.617514034842 +611000 ekin = 0.29988127210835 | erot = 0.302028697870677 | epot = -15.2194240048356 | etot = -14.6175140348566 +612000 ekin = 0.291099167856382 | erot = 0.312351863790435 | epot = -15.2209650665183 | etot = -14.6175140348715 +613000 ekin = 0.282905257831731 | erot = 0.323057294042835 | epot = -15.2234765867597 | etot = -14.6175140348851 +614000 ekin = 0.275407632339994 | erot = 0.333823223653581 | epot = -15.2267448908899 | etot = -14.6175140348963 +615000 ekin = 0.268733725567278 | erot = 0.344345386321387 | epot = -15.2305931467927 | etot = -14.617514034904 +616000 ekin = 0.263034181136557 | erot = 0.35434787992739 | epot = -15.2348960959719 | etot = -14.6175140349079 +617000 ekin = 0.258483071857821 | erot = 0.363590372787447 | epot = -15.2395874795532 | etot = -14.6175140349079 +618000 ekin = 0.255273496413574 | erot = 0.371871254538827 | epot = -15.2446587858571 | etot = -14.6175140349047 +619000 ekin = 0.253608004174632 | erot = 0.37902692128715 | epot = -15.2501489603613 | etot = -14.6175140348995 +620000 ekin = 0.253683881421992 | erot = 0.384927934513618 | epot = -15.2561258508295 | etot = -14.6175140348939 +621000 ekin = 0.255674023709804 | erot = 0.389473226071993 | epot = -15.2626612846714 | etot = -14.6175140348896 +622000 ekin = 0.25970485336757 | erot = 0.392583779639758 | epot = -15.2698026678959 | etot = -14.6175140348885 +623000 ekin = 0.265833429999403 | erot = 0.394197274405735 | epot = -15.2775447392974 | etot = -14.6175140348923 +624000 ekin = 0.274026439188228 | erot = 0.394265031624551 | epot = -15.2858055057147 | etot = -14.6175140349019 +625000 ekin = 0.284144015738384 | erot = 0.392752285176118 | epot = -15.2944103358322 | etot = -14.6175140349177 +626000 ekin = 0.295931256226139 | erot = 0.389642344380343 | epot = -15.3030876355457 | etot = -14.6175140349392 +627000 ekin = 0.309019727829663 | erot = 0.38494467650416 | epot = -15.3114784392987 | etot = -14.6175140349649 +628000 ekin = 0.322940275279064 | erot = 0.378706350959343 | epot = -15.3191606612307 | etot = -14.6175140349923 +629000 ekin = 0.337147043698277 | erot = 0.37102569897414 | epot = -15.3256867776908 | etot = -14.6175140350184 +630000 ekin = 0.351051052994981 | erot = 0.362066500826367 | epot = -15.3306315888613 | etot = -14.6175140350399 +631000 ekin = 0.364060148819096 | erot = 0.352070586245494 | epot = -15.333644770118 | etot = -14.6175140350534 +632000 ekin = 0.375621025661737 | erot = 0.341366514680777 | epot = -15.3345015753988 | etot = -14.6175140350563 +633000 ekin = 0.385258541224816 | erot = 0.33037209230534 | epot = -15.3331446685769 | etot = -14.6175140350467 +634000 ekin = 0.392607865616762 | erot = 0.31958895649352 | epot = -15.3297108571345 | etot = -14.6175140350242 +635000 ekin = 0.39743609727868 | erot = 0.309588318033271 | epot = -15.3245384503017 | etot = -14.6175140349897 +636000 ekin = 0.399651602685353 | erot = 0.30098809437835 | epot = -15.318153732009 | etot = -14.6175140349453 +637000 ekin = 0.399301141333129 | erot = 0.294422893568983 | epot = -15.3112380697961 | etot = -14.617514034894 +638000 ekin = 0.396556439147407 | erot = 0.290509369489655 | epot = -15.3045798434767 | etot = -14.6175140348397 +639000 ekin = 0.391692975513997 | erot = 0.289810143797434 | epot = -15.2990171540975 | etot = -14.617514034786 +640000 ekin = 0.385064212934161 | erot = 0.292799653113688 | epot = -15.2953779007847 | etot = -14.6175140347369 +641000 ekin = 0.377074355551302 | erot = 0.299834934663062 | epot = -15.2944233249094 | etot = -14.6175140346951 +642000 ekin = 0.368152133961515 | erot = 0.311133625026309 | epot = -15.2967997936509 | etot = -14.6175140346631 +643000 ekin = 0.358727298275111 | erot = 0.326760494743868 | epot = -15.3030018276614 | etot = -14.6175140346424 +644000 ekin = 0.349210670243499 | erot = 0.346622862554325 | epot = -15.3133475674317 | etot = -14.6175140346339 +645000 ekin = 0.339977915474886 | erot = 0.370474376280189 | epot = -15.3279663263927 | etot = -14.6175140346376 +646000 ekin = 0.331356734049287 | erot = 0.397926004729598 | epot = -15.3467967734319 | etot = -14.617514034653 +647000 ekin = 0.323616951062021 | erot = 0.428462692622343 | epot = -15.3695936783637 | etot = -14.6175140346794 +648000 ekin = 0.316962984679749 | erot = 0.461463981264525 | epot = -15.3959410006599 | etot = -14.6175140347156 +649000 ekin = 0.311528303721769 | erot = 0.496226945506609 | epot = -15.4252692839889 | etot = -14.6175140347605 +650000 ekin = 0.307371814502051 | erot = 0.53199011331203 | epot = -15.4568759626267 | etot = -14.6175140348127 +651000 ekin = 0.304476169211528 | erot = 0.567957247023637 | epot = -15.4899474511057 | etot = -14.6175140348705 +652000 ekin = 0.302748327843063 | erot = 0.603320352539344 | epot = -15.523582715315 | etot = -14.6175140349325 +653000 ekin = 0.302022769689561 | erot = 0.637281675063983 | epot = -15.5568184797505 | etot = -14.617514034997 +654000 ekin = 0.302067723594154 | erot = 0.669074745116258 | epot = -15.5886565037723 | etot = -14.6175140350619 +655000 ekin = 0.302594671774775 | erot = 0.697984728110365 | epot = -15.6180934350103 | etot = -14.6175140351252 +656000 ekin = 0.303271161273661 | erot = 0.723368330432067 | epot = -15.6441535268902 | etot = -14.6175140351845 +657000 ekin = 0.303736663270792 | erot = 0.744673311812443 | epot = -15.6659240103206 | etot = -14.6175140352373 +658000 ekin = 0.303620889262384 | erot = 0.761457272710392 | epot = -15.6825921972542 | etot = -14.6175140352814 +659000 ekin = 0.302563666907984 | erot = 0.773404945481054 | epot = -15.6934826477032 | etot = -14.6175140353142 +660000 ekin = 0.300235395695091 | erot = 0.780343280385843 | epot = -15.698092711415 | etot = -14.6175140353341 +661000 ekin = 0.296355710531902 | erot = 0.782250083093143 | epot = -15.6961198289647 | etot = -14.6175140353397 +662000 ekin = 0.290710478297184 | erot = 0.779257959177687 | epot = -15.6874824728051 | etot = -14.6175140353302 +663000 ekin = 0.283165147463639 | erot = 0.77165065199169 | epot = -15.6723298347614 | etot = -14.6175140353061 +664000 ekin = 0.273673427176448 | erot = 0.759850562455872 | epot = -15.6510380249006 | etot = -14.6175140352683 +665000 ekin = 0.262280913452385 | erot = 0.744397727319057 | epot = -15.6241926759903 | etot = -14.6175140352189 +666000 ekin = 0.249123647022483 | erot = 0.7259212317447 | epot = -15.5925589139278 | etot = -14.6175140351606 +667000 ekin = 0.234422061210147 | erot = 0.705104954965032 | epot = -15.5570410512716 | etot = -14.6175140350964 +668000 ekin = 0.218471158369324 | erot = 0.682650243124776 | epot = -15.5186354365237 | etot = -14.6175140350296 +669000 ekin = 0.201627981911843 | erot = 0.659238455806553 | epot = -15.4783804726815 | etot = -14.6175140349632 +670000 ekin = 0.184297501939065 | erot = 0.635496303880898 | epot = -15.43730784072 | etot = -14.6175140349001 +671000 ekin = 0.166917915805004 | erot = 0.611966525748027 | epot = -15.3963984763956 | etot = -14.6175140348426 +672000 ekin = 0.149946120674196 | erot = 0.589085832361493 | epot = -15.3565459878282 | etot = -14.6175140347926 +673000 ekin = 0.133843801904582 | erot = 0.567171306812613 | epot = -15.318529143468 | etot = -14.6175140347508 +674000 ekin = 0.119064262674576 | erot = 0.546415679820867 | epot = -15.2829939772136 | etot = -14.6175140347181 +675000 ekin = 0.106039855017085 | erot = 0.526891195482506 | epot = -15.250445085194 | etot = -14.6175140346944 +676000 ekin = 0.0951697078773878 | erot = 0.508561175678473 | epot = -15.2212449182352 | etot = -14.6175140346793 +677000 ekin = 0.086807451986192 | erot = 0.491297978909966 | epot = -15.1956194655683 | etot = -14.6175140346722 +678000 ekin = 0.0812485969712828 | erot = 0.474905301099178 | epot = -15.1736679327427 | etot = -14.6175140346722 +679000 ekin = 0.0787177619800211 | erot = 0.459143233464763 | epot = -15.1553750301234 | etot = -14.6175140346787 +680000 ekin = 0.0793562024648552 | erot = 0.443753980649329 | epot = -15.140624217805 | etot = -14.6175140346908 +681000 ekin = 0.0832104900789999 | erot = 0.428486254341784 | epot = -15.1292107791285 | etot = -14.6175140347077 +682000 ekin = 0.0902236865225188 | erot = 0.413116880933304 | epot = -15.1208546021847 | etot = -14.6175140347289 +683000 ekin = 0.100230543462408 | erot = 0.397468585264377 | epot = -15.11521316348 | etot = -14.6175140347533 +684000 ekin = 0.112958164258869 | erot = 0.381423459018597 | epot = -15.1118956580574 | etot = -14.6175140347799 +685000 ekin = 0.128033094046148 | erot = 0.364932120277307 | epot = -15.1104792491311 | etot = -14.6175140348076 +686000 ekin = 0.144995008361601 | erot = 0.348018922992647 | epot = -15.1105279661894 | etot = -14.6175140348351 +687000 ekin = 0.163316207854767 | erot = 0.330783730221022 | epot = -15.1116139729365 | etot = -14.6175140348607 +688000 ekin = 0.182425234215551 | erot = 0.313400732953855 | epot = -15.1133400020525 | etot = -14.6175140348831 +689000 ekin = 0.201732335852577 | erot = 0.296114640201443 | epot = -15.1153610109551 | etot = -14.6175140349011 +690000 ekin = 0.220654383891154 | erot = 0.279234374240434 | epot = -15.1174027930453 | etot = -14.6175140349137 +691000 ekin = 0.23863718992453 | erot = 0.263124260136862 | epot = -15.1192754849819 | etot = -14.6175140349205 +692000 ekin = 0.255173895596428 | erot = 0.248192653897472 | epot = -15.1208805844156 | etot = -14.6175140349217 +693000 ekin = 0.269818995118043 | erot = 0.234878024009109 | epot = -15.1222110540446 | etot = -14.6175140349175 +694000 ekin = 0.282198402189113 | erot = 0.223632668706427 | epot = -15.1233451058044 | etot = -14.6175140349089 +695000 ekin = 0.292016609393231 | erot = 0.214904477348993 | epot = -15.124435121639 | etot = -14.6175140348968 +696000 ekin = 0.299062308191112 | erot = 0.209117382947945 | epot = -15.1256937260212 | etot = -14.6175140348821 +697000 ekin = 0.30321380997214 | erot = 0.206651361568493 | epot = -15.1273792064064 | etot = -14.6175140348658 +698000 ekin = 0.30444525619219 | erot = 0.207822979229873 | epot = -15.1297822702705 | etot = -14.6175140348484 +699000 ekin = 0.302833983904948 | erot = 0.212867544425277 | epot = -15.1332155631607 | etot = -14.6175140348305 +700000 ekin = 0.29856859634332 | erot = 0.221923881123336 | epot = -15.1380065122785 | etot = -14.6175140348118 +701000 ekin = 0.291956369738242 | erot = 0.235022588976831 | epot = -15.1444929935074 | etot = -14.6175140347924 +702000 ekin = 0.283427734153835 | erot = 0.252078414121472 | epot = -15.153020183048 | etot = -14.6175140347727 +703000 ekin = 0.273534855576746 | erot = 0.272887068861365 | epot = -15.1639359591909 | etot = -14.6175140347528 +704000 ekin = 0.262941046164233 | erot = 0.297126498876432 | epot = -15.1775815797744 | etot = -14.6175140347337 +705000 ekin = 0.252398060444365 | erot = 0.324362359960393 | epot = -15.194274455122 | etot = -14.6175140347173 +706000 ekin = 0.242709489752073 | erot = 0.354057349893491 | epot = -15.2142808743513 | etot = -14.6175140347058 +707000 ekin = 0.234680465258637 | erot = 0.385584073394242 | epot = -15.2377785733552 | etot = -14.6175140347023 +708000 ekin = 0.229056562326157 | erot = 0.418241319394871 | epot = -15.264811916431 | etot = -14.61751403471 +709000 ekin = 0.226457657533258 | erot = 0.451273895783649 | epot = -15.2952455880485 | etot = -14.6175140347316 +710000 ekin = 0.227314828595311 | erot = 0.483896330830945 | epot = -15.3287251941949 | etot = -14.6175140347687 +711000 ekin = 0.231819479497128 | erot = 0.515320742171203 | epot = -15.3646542564898 | etot = -14.6175140348215 +712000 ekin = 0.239893150548963 | erot = 0.544788749312711 | epot = -15.4021959347498 | etot = -14.6175140348881 +713000 ekin = 0.251183758823288 | erot = 0.571606341188824 | epot = -15.4403041349766 | etot = -14.6175140349645 +714000 ekin = 0.265090036185525 | erot = 0.595179886372787 | epot = -15.4777839576035 | etot = -14.6175140350452 +715000 ekin = 0.280811306968559 | erot = 0.615050345044272 | epot = -15.5133756871366 | etot = -14.6175140351238 +716000 ekin = 0.297415784950407 | erot = 0.630922165703626 | epot = -15.5458519858478 | etot = -14.6175140351937 +717000 ekin = 0.313918116237917 | erot = 0.642683345316706 | epot = -15.5741154968041 | etot = -14.6175140352494 +718000 ekin = 0.329356373327112 | erot = 0.650413757300199 | epot = -15.597284165914 | etot = -14.6175140352867 +719000 ekin = 0.342860093484457 | erot = 0.654380316354483 | epot = -15.6147544451421 | etot = -14.6175140353032 +720000 ekin = 0.353703497403049 | erot = 0.655019233384572 | epot = -15.6262367660863 | etot = -14.6175140352987 +721000 ekin = 0.361340844905849 | erot = 0.652906431496321 | epot = -15.6317613116767 | etot = -14.6175140352745 +722000 ekin = 0.365423978941575 | erot = 0.648719378780931 | epot = -15.6316573929561 | etot = -14.6175140352336 +723000 ekin = 0.365803989072306 | erot = 0.643193727890481 | epot = -15.6265117521426 | etot = -14.6175140351798 +724000 ekin = 0.362520178745313 | erot = 0.637078359573022 | epot = -15.6171125734355 | etot = -14.6175140351172 +725000 ekin = 0.355779938480366 | erot = 0.631092082280502 | epot = -15.604386055811 | etot = -14.6175140350501 +726000 ekin = 0.345932952941823 | erot = 0.625884613514235 | epot = -15.5893316014386 | etot = -14.6175140349825 +727000 ekin = 0.333442641405672 | erot = 0.622003743386422 | epot = -15.5729604197101 | etot = -14.617514034918 +728000 ekin = 0.318857050497248 | erot = 0.619869891937897 | epot = -15.5562409772948 | etot = -14.6175140348596 +729000 ekin = 0.302780724957378 | erot = 0.619758691690217 | epot = -15.5400534514572 | etot = -14.6175140348096 +730000 ekin = 0.285848455041315 | erot = 0.621791770570811 | epot = -15.5251542603814 | etot = -14.6175140347693 +731000 ekin = 0.268701272205162 | erot = 0.625935552811657 | epot = -15.5121508597566 | etot = -14.6175140347398 +732000 ekin = 0.251964649664151 | erot = 0.632007594592174 | epot = -15.5014862789777 | etot = -14.6175140347214 +733000 ekin = 0.236228569496788 | erot = 0.639689689353094 | epot = -15.4934322935639 | etot = -14.617514034714 +734000 ekin = 0.222028960746823 | erot = 0.648546698715163 | epot = -15.4880896941794 | etot = -14.6175140347174 +735000 ekin = 0.209830023527925 | erot = 0.658049804517654 | epot = -15.4853938627761 | etot = -14.6175140347305 +736000 ekin = 0.200007166761159 | erot = 0.667602683399479 | epot = -15.4851238849135 | etot = -14.6175140347528 +737000 ekin = 0.192830719625055 | erot = 0.676569044421098 | epot = -15.4869137988298 | etot = -14.6175140347837 +738000 ekin = 0.188451200585547 | erot = 0.684300102137718 | epot = -15.4902653375453 | etot = -14.6175140348221 +739000 ekin = 0.186887639936592 | erot = 0.690160900651566 | epot = -15.4945625754552 | etot = -14.617514034867 +740000 ekin = 0.188021068410451 | erot = 0.693554915034906 | epot = -15.4990900183625 | etot = -14.6175140349172 +741000 ekin = 0.191595568995028 | erot = 0.693946922730537 | epot = -15.5030565266959 | etot = -14.6175140349703 +742000 ekin = 0.197228843628196 | erot = 0.690884208638673 | epot = -15.5056270872912 | etot = -14.6175140350243 +743000 ekin = 0.20443350363757 | erot = 0.684016821527744 | epot = -15.5059643602408 | etot = -14.6175140350755 +744000 ekin = 0.212648433381533 | erot = 0.673116668202852 | epot = -15.5032791367049 | etot = -14.6175140351205 +745000 ekin = 0.221277722248148 | erot = 0.658094727365387 | epot = -15.496886484769 | etot = -14.6175140351555 +746000 ekin = 0.229733012317517 | erot = 0.639014583781424 | epot = -15.4862616312763 | etot = -14.6175140351774 +747000 ekin = 0.2374740441444 | erot = 0.61610009667291 | epot = -15.4710881760011 | etot = -14.6175140351838 +748000 ekin = 0.244042266762953 | erot = 0.5897348727874 | epot = -15.4512911747243 | etot = -14.617514035174 +749000 ekin = 0.249083597953252 | erot = 0.56045151840338 | epot = -15.4270491515053 | etot = -14.6175140351487 +750000 ekin = 0.252358330147216 | erot = 0.528910066811307 | epot = -15.3987824320685 | etot = -14.61751403511 +751000 ekin = 0.253738423481735 | erot = 0.495866496254582 | epot = -15.3671189547979 | etot = -14.6175140350616 +752000 ekin = 0.253194394015788 | erot = 0.462133785333153 | epot = -15.3328422143563 | etot = -14.6175140350074 +753000 ekin = 0.250775308155868 | erot = 0.428539072350445 | epot = -15.2968284154581 | etot = -14.6175140349518 +754000 ekin = 0.246585878547032 | erot = 0.395880964578706 | epot = -15.2599808780244 | etot = -14.6175140348987 +755000 ekin = 0.240764398113293 | erot = 0.364890850085532 | epot = -15.2231692830501 | etot = -14.6175140348513 +756000 ekin = 0.23346447104344 | erot = 0.33620133003045 | epot = -15.1871798358857 | etot = -14.6175140348118 +757000 ekin = 0.224842467158388 | erot = 0.310323830730243 | epot = -15.1526803326699 | etot = -14.6175140347812 +758000 ekin = 0.215051562421428 | erot = 0.287636293952697 | epot = -15.120201891134 | etot = -14.6175140347599 +759000 ekin = 0.204242275876271 | erot = 0.268380753509857 | epot = -15.0901370641325 | etot = -14.6175140347464 +760000 ekin = 0.192568636065474 | erot = 0.252669695562842 | epot = -15.0627523663679 | etot = -14.6175140347396 +761000 ekin = 0.180198520175885 | erot = 0.240499428911651 | epot = -15.0382119838247 | etot = -14.6175140347371 +762000 ekin = 0.167326299029189 | erot = 0.231768292967787 | epot = -15.0166086267339 | etot = -14.6175140347369 +763000 ekin = 0.154185685901956 | erot = 0.226297425416186 | epot = -14.9979971460548 | etot = -14.6175140347367 +764000 ekin = 0.141060632748886 | erot = 0.22385200334864 | epot = -14.9824266708322 | etot = -14.6175140347347 +765000 ekin = 0.128292252296688 | erot = 0.224161332818126 | epot = -14.9699676198447 | etot = -14.6175140347299 +766000 ekin = 0.116280064488099 | erot = 0.226936813023238 | epot = -14.9607309122326 | etot = -14.6175140347212 +767000 ekin = 0.105476340626969 | erot = 0.23188750727037 | epot = -14.9548778826066 | etot = -14.6175140347093 +768000 ekin = 0.096372890945937 | erot = 0.238733641345087 | epot = -14.9526205669852 | etot = -14.6175140346942 +769000 ekin = 0.0894802427431669 | erot = 0.247218655409017 | epot = -14.9542129328294 | etot = -14.6175140346772 +770000 ekin = 0.0852997361093092 | erot = 0.257120353608164 | epot = -14.9599341243773 | etot = -14.6175140346598 +771000 ekin = 0.0842896183570599 | erot = 0.268261228608835 | epot = -14.9700648816096 | etot = -14.6175140346437 +772000 ekin = 0.0868267987477346 | erot = 0.280517313419992 | epot = -14.9848581467989 | etot = -14.6175140346312 +773000 ekin = 0.0931666172480206 | erot = 0.293824162660099 | epot = -15.0045048145328 | etot = -14.6175140346247 +774000 ekin = 0.103403843826671 | erot = 0.308178073397117 | epot = -15.0290959518505 | etot = -14.6175140346267 +775000 ekin = 0.117439110045757 | erot = 0.323630675217794 | epot = -15.0585838199034 | etot = -14.6175140346399 +776000 ekin = 0.134955835365974 | erot = 0.340275613675452 | epot = -15.0927454837074 | etot = -14.617514034666 +777000 ekin = 0.155413263635979 | erot = 0.358227842745911 | epot = -15.131155141088 | etot = -14.6175140347061 +778000 ekin = 0.178060391221893 | erot = 0.377596905889502 | epot = -15.1731713318714 | etot = -14.61751403476 +779000 ekin = 0.201973803865647 | erot = 0.398457850158065 | epot = -15.2179456888489 | etot = -14.6175140348252 +780000 ekin = 0.226119091214274 | erot = 0.420824480238275 | epot = -15.2644576063504 | etot = -14.6175140348978 +781000 ekin = 0.249431156626622 | erot = 0.444629585314847 | epot = -15.3115747769139 | etot = -14.6175140349725 +782000 ekin = 0.270904470269639 | erot = 0.469715692367583 | epot = -15.3581341976801 | etot = -14.6175140350429 +783000 ekin = 0.289681273783551 | erot = 0.495837747641305 | epot = -15.4030330565279 | etot = -14.617514035103 +784000 ekin = 0.305125009986927 | erot = 0.522676532161923 | epot = -15.445315577297 | etot = -14.6175140351482 +785000 ekin = 0.316868262923434 | erot = 0.549859353707342 | epot = -15.4842416518064 | etot = -14.6175140351756 +786000 ekin = 0.324828845889255 | erot = 0.576983310023016 | epot = -15.5193261910972 | etot = -14.6175140351849 +787000 ekin = 0.32919323387939 | erot = 0.603636505801527 | epot = -15.550343774859 | etot = -14.617514035178 +788000 ekin = 0.330371864852151 | erot = 0.629413875563716 | epot = -15.5772997755747 | etot = -14.6175140351588 +789000 ekin = 0.328934711355495 | erot = 0.653926193132344 | epot = -15.6003749396201 | etot = -14.6175140351322 +790000 ekin = 0.32553731947378 | erot = 0.676802790006292 | epot = -15.6198541445837 | etot = -14.6175140351036 +791000 ekin = 0.320847267933459 | erot = 0.697689943211487 | epot = -15.6360512462227 | etot = -14.6175140350777 +792000 ekin = 0.315479253539392 | erot = 0.716247584423973 | epot = -15.6492408730215 | etot = -14.6175140350582 +793000 ekin = 0.309944490982107 | erot = 0.732146955922051 | epot = -15.6596054819516 | etot = -14.6175140350474 +794000 ekin = 0.304617480925239 | erot = 0.745071299199412 | epot = -15.6672028151708 | etot = -14.6175140350461 +795000 ekin = 0.299720880976423 | erot = 0.754720862084592 | epot = -15.6719557781148 | etot = -14.6175140350538 +796000 ekin = 0.295327396180162 | erot = 0.760822658787278 | epot = -15.6736640900359 | etot = -14.6175140350685 +797000 ekin = 0.291376296851675 | erot = 0.763144639344914 | epot = -15.6720349712838 | etot = -14.6175140350872 +798000 ekin = 0.287701294703707 | erot = 0.761513269131401 | epot = -15.6667285989415 | etot = -14.6175140351064 +799000 ekin = 0.284065979572222 | erot = 0.755832991336602 | epot = -15.6574130060307 | etot = -14.6175140351219 +800000 ekin = 0.280202790631652 | erot = 0.746105645863969 | epot = -15.643822471626 | etot = -14.6175140351304 +801000 ekin = 0.275851560112653 | erot = 0.732447665813264 | epot = -15.6258132610543 | etot = -14.6175140351284 +802000 ekin = 0.270794034433592 | erot = 0.715102809072576 | epot = -15.6034108786199 | etot = -14.6175140351138 +803000 ekin = 0.264881442636465 | erot = 0.694448356025832 | epot = -15.5768438337476 | etot = -14.6175140350853 +804000 ekin = 0.258053167891105 | erot = 0.670993199746629 | epot = -15.5465604026808 | etot = -14.6175140350431 +805000 ekin = 0.250345604728483 | erot = 0.645366941436678 | epot = -15.5132265811537 | etot = -14.6175140349885 +806000 ekin = 0.241890533712104 | erot = 0.618299214644422 | epot = -15.4777037832803 | etot = -14.6175140349238 +807000 ekin = 0.232905655207387 | erot = 0.590591287736433 | epot = -15.4410109777962 | etot = -14.6175140348524 +808000 ekin = 0.223678061733381 | erot = 0.563080896688429 | epot = -15.4042729931999 | etot = -14.6175140347781 +809000 ekin = 0.21454303523099 | erot = 0.536602758842029 | epot = -15.3686598287782 | etot = -14.6175140347052 +810000 ekin = 0.205860488313568 | erot = 0.511947500023896 | epot = -15.3353220229752 | etot = -14.6175140346377 +811000 ekin = 0.197991117806005 | erot = 0.489821758278081 | epot = -15.3053269106636 | etot = -14.6175140345795 +812000 ekin = 0.191273941671524 | erot = 0.470812030934271 | epot = -15.2796000071394 | etot = -14.6175140345336 +813000 ekin = 0.186006404369985 | erot = 0.455354451062655 | epot = -15.2588748899354 | etot = -14.6175140345028 +814000 ekin = 0.18242775371236 | erot = 0.443712201374096 | epot = -15.243653989575 | etot = -14.6175140344885 +815000 ekin = 0.18070598633541 | erot = 0.435961774091635 | epot = -15.234181794919 | etot = -14.617514034492 +816000 ekin = 0.180928373605491 | erot = 0.431988814113314 | epot = -15.2304312222317 | etot = -14.6175140345129 +817000 ekin = 0.183095431234183 | erot = 0.431493858263631 | epot = -15.2321033240486 | etot = -14.6175140345508 +818000 ekin = 0.187118173911464 | erot = 0.434007895069526 | epot = -15.2386401035849 | etot = -14.6175140346039 +819000 ekin = 0.192818568053382 | erot = 0.43891728680681 | epot = -15.2492498895299 | etot = -14.6175140346697 +820000 ekin = 0.199933211814771 | erot = 0.445497181488374 | epot = -15.2629444280486 | etot = -14.6175140347454 +821000 ekin = 0.208120374081953 | erot = 0.452952069483821 | epot = -15.2785864783931 | etot = -14.6175140348273 +822000 ekin = 0.216970558498266 | erot = 0.460461605795678 | epot = -15.2949461992054 | etot = -14.6175140349114 +823000 ekin = 0.226020685629111 | erot = 0.467229260922827 | epot = -15.3107639815452 | etot = -14.6175140349933 +824000 ekin = 0.234771793851546 | erot = 0.47253085821668 | epot = -15.3248166871369 | etot = -14.6175140350687 +825000 ekin = 0.242709867661982 | erot = 0.475759712130438 | epot = -15.3359836149259 | etot = -14.6175140351335 +826000 ekin = 0.249329060857897 | erot = 0.476465014357233 | epot = -15.3433081103994 | etot = -14.6175140351843 +827000 ekin = 0.254156259485738 | erot = 0.474380409602743 | epot = -15.3460507043067 | etot = -14.6175140352182 +828000 ekin = 0.256775693170762 | erot = 0.46944038334452 | epot = -15.3437301117489 | etot = -14.6175140352336 +829000 ekin = 0.256852201216661 | erot = 0.461783092102077 | epot = -15.3361493285486 | etot = -14.6175140352298 +830000 ekin = 0.254151805816721 | erot = 0.451739467041208 | epot = -15.3234053080651 | etot = -14.6175140352072 +831000 ekin = 0.248558416433736 | erot = 0.439809632306583 | epot = -15.3058820839077 | etot = -14.6175140351674 +832000 ekin = 0.240085737091052 | erot = 0.426628719076076 | epot = -15.2842284912797 | etot = -14.6175140351126 +833000 ekin = 0.228883712687689 | erot = 0.412924890624274 | epot = -15.2593226383577 | etot = -14.6175140350458 +834000 ekin = 0.215239082681844 | erot = 0.399472764056086 | epot = -15.2322258817084 | etot = -14.6175140349705 +835000 ekin = 0.199569787294665 | erot = 0.387045440519586 | epot = -15.2041292627046 | etot = -14.6175140348904 +836000 ekin = 0.182413100763772 | erot = 0.376368114580803 | epot = -15.1762952501539 | etot = -14.6175140348093 +837000 ekin = 0.164407483062706 | erot = 0.36807582593139 | epot = -15.1499973437255 | etot = -14.6175140347314 +838000 ekin = 0.146268295773454 | erot = 0.362677435797712 | epot = -15.1264597662312 | etot = -14.61751403466 +839000 ekin = 0.128757768426402 | erot = 0.360527421580405 | epot = -15.1067992246056 | etot = -14.6175140345988 +840000 ekin = 0.112649960717984 | erot = 0.361806618656283 | epot = -15.091970613925 | etot = -14.6175140345507 +841000 ekin = 0.0986919456677054 | erot = 0.366512603929069 | epot = -15.0827185841153 | etot = -14.6175140345185 +842000 ekin = 0.0875630029234395 | erot = 0.374460003555771 | epot = -15.0795370409833 | etot = -14.6175140345041 +843000 ekin = 0.0798341847686366 | erot = 0.385290606532762 | epot = -15.08263882581 | etot = -14.6175140345086 +844000 ekin = 0.0759310929907395 | erot = 0.3984927697296 | epot = -15.0919378972525 | etot = -14.6175140345322 +845000 ekin = 0.076102961020352 | erot = 0.413429207168617 | epot = -15.107046202763 | etot = -14.617514034574 +846000 ekin = 0.0804010613290235 | erot = 0.429371869322532 | epot = -15.1272869652841 | etot = -14.6175140346325 +847000 ekin = 0.0886689809240873 | erot = 0.445542241998021 | epot = -15.1517252576265 | etot = -14.6175140347044 +848000 ekin = 0.100546421459775 | erot = 0.461155038711605 | epot = -15.179215494957 | etot = -14.6175140347856 +849000 ekin = 0.115486960010826 | erot = 0.475462945351677 | epot = -15.208463940234 | etot = -14.6175140348715 +850000 ekin = 0.132788806695669 | erot = 0.487799837752774 | epot = -15.2381026794056 | etot = -14.6175140349571 +851000 ekin = 0.15163622778631 | erot = 0.49761978557658 | epot = -15.2667700483999 | etot = -14.617514035037 +852000 ekin = 0.171148194576093 | erot = 0.5045292426275 | epot = -15.2931914723102 | etot = -14.6175140351066 +853000 ekin = 0.19043015939564 | erot = 0.508310157461229 | epot = -15.3162543520185 | etot = -14.6175140351617 +854000 ekin = 0.208624756899512 | erot = 0.508932337650922 | epot = -15.3350711297497 | etot = -14.6175140351993 +855000 ekin = 0.224957674812131 | erot = 0.506554231539335 | epot = -15.3490259415692 | etot = -14.6175140352178 +856000 ekin = 0.238775816538934 | erot = 0.501512259960027 | epot = -15.3578021117156 | etot = -14.6175140352166 +857000 ekin = 0.249575992233887 | erot = 0.494299801981668 | epot = -15.3613898294122 | etot = -14.6175140351967 +858000 ekin = 0.257023502073677 | erot = 0.485537766821904 | epot = -15.3600753040553 | etot = -14.6175140351598 +859000 ekin = 0.260960921285557 | erot = 0.47593924761589 | epot = -15.3544142040099 | etot = -14.6175140351084 +860000 ekin = 0.261408037072254 | erot = 0.466270984604724 | epot = -15.3451930567227 | etot = -14.6175140350457 +861000 ekin = 0.258554187538227 | erot = 0.457314264403266 | epot = -15.3333824869164 | etot = -14.6175140349749 +862000 ekin = 0.252744258033032 | erot = 0.449827506886351 | epot = -15.3200857998187 | etot = -14.6175140348993 +863000 ekin = 0.24445941779656 | erot = 0.444512141834286 | epot = -15.3064855944532 | etot = -14.6175140348224 +864000 ekin = 0.234293368840191 | erot = 0.441983030939893 | epot = -15.2937904345275 | etot = -14.6175140347474 +865000 ekin = 0.222924696624028 | erot = 0.442744308395087 | epot = -15.2831830396966 | etot = -14.6175140346775 +866000 ekin = 0.211086026109153 | erot = 0.447169652381141 | epot = -15.275769713106 | etot = -14.6175140346157 +867000 ekin = 0.199530465892741 | erot = 0.455487658924214 | epot = -15.2725321593816 | etot = -14.6175140345647 +868000 ekin = 0.188996288427104 | erot = 0.467771811643747 | epot = -15.2742821345979 | etot = -14.6175140345271 +869000 ekin = 0.180171161859106 | erot = 0.483934855626885 | epot = -15.2816200519912 | etot = -14.6175140345052 +870000 ekin = 0.17365741386822 | erot = 0.503727420429673 | epot = -15.2948988687985 | etot = -14.6175140345006 +871000 ekin = 0.169940429081846 | erot = 0.52674119313203 | epot = -15.3141956567285 | etot = -14.6175140345146 +872000 ekin = 0.169362274178155 | erot = 0.552417088945952 | epot = -15.3392933976716 | etot = -14.6175140345475 +873000 ekin = 0.172102391201285 | erot = 0.580058846014358 | epot = -15.3696752718142 | etot = -14.6175140345986 +874000 ekin = 0.17816700290151 | erot = 0.608852557307893 | epot = -15.4045335948759 | etot = -14.6175140346665 +875000 ekin = 0.187388233890407 | erot = 0.637892396630087 | epot = -15.4427946652692 | etot = -14.6175140347487 +876000 ekin = 0.19943318136702 | erot = 0.666212376945529 | epot = -15.4831595931541 | etot = -14.6175140348415 +877000 ekin = 0.213822249050307 | erot = 0.692823325238237 | epot = -15.5241596092293 | etot = -14.6175140349407 +878000 ekin = 0.229955728385699 | erot = 0.71675421264508 | epot = -15.5642239760723 | etot = -14.6175140350415 +879000 ekin = 0.24714610464469 | erot = 0.737095186135096 | epot = -15.6017553259188 | etot = -14.617514035139 +880000 ekin = 0.264653797001986 | erot = 0.753040153406107 | epot = -15.6352079856364 | etot = -14.6175140352283 +881000 ekin = 0.281723784261025 | erot = 0.763926241591362 | epot = -15.6631640611574 | etot = -14.617514035305 +882000 ekin = 0.297620641606497 | erot = 0.769267373447878 | epot = -15.6844020504201 | etot = -14.6175140353657 +883000 ekin = 0.31165996716591 | erot = 0.768779581882635 | epot = -15.6979535844562 | etot = -14.6175140354077 +884000 ekin = 0.32323477376766 | erot = 0.762396270684418 | epot = -15.7031450798815 | etot = -14.6175140354294 +885000 ekin = 0.331836099624976 | erot = 0.750272396067649 | epot = -15.6996225311232 | etot = -14.6175140354305 +886000 ekin = 0.33706775156376 | erot = 0.73277738526586 | epot = -15.6873591722413 | etot = -14.6175140354116 +887000 ekin = 0.33865564976609 | erot = 0.710477420750346 | epot = -15.6666471058906 | etot = -14.6175140353742 +888000 ekin = 0.336452632420724 | erot = 0.684108417156207 | epot = -15.6380750848973 | etot = -14.6175140353203 +889000 ekin = 0.330439768515565 | erot = 0.654541548240145 | epot = -15.6024953520085 | etot = -14.6175140352528 +890000 ekin = 0.320725208484774 | erot = 0.622743520027188 | epot = -15.5609827636863 | etot = -14.6175140351743 +891000 ekin = 0.30754138620901 | erot = 0.589733936087593 | epot = -15.5147893573847 | etot = -14.6175140350881 +892000 ekin = 0.291240998129824 | erot = 0.55654208039805 | epot = -15.4652971135248 | etot = -14.6175140349969 +893000 ekin = 0.272291667891339 | erot = 0.524165278720875 | epot = -15.413970981516 | etot = -14.6175140349038 +894000 ekin = 0.251268620703469 | erot = 0.493530718297772 | epot = -15.3623133738123 | etot = -14.617514034811 +895000 ekin = 0.228844131843647 | erot = 0.465462234286628 | epot = -15.3118204008517 | etot = -14.6175140347214 +896000 ekin = 0.205772103521931 | erot = 0.44065313730724 | epot = -15.2639392754666 | etot = -14.6175140346374 +897000 ekin = 0.182866017803037 | erot = 0.419645693758354 | epot = -15.2200257461231 | etot = -14.6175140345617 +898000 ekin = 0.160968870008541 | erot = 0.402817425242934 | epot = -15.1813003297485 | etot = -14.617514034497 +899000 ekin = 0.140914625128407 | erot = 0.390374024162942 | epot = -15.1488026837377 | etot = -14.6175140344464 +900000 ekin = 0.123482269337592 | erot = 0.382348451689143 | epot = -15.1233447554393 | etot = -14.6175140344126 +901000 ekin = 0.109345484385137 | erot = 0.3786057375543 | epot = -15.1054652563377 | etot = -14.6175140343982 +902000 ekin = 0.0990229789068443 | erot = 0.378853140166087 | epot = -15.0953901534781 | etot = -14.6175140344052 +903000 ekin = 0.0928360184564003 | erot = 0.382655585825594 | epot = -15.0930056387161 | etot = -14.6175140344341 +904000 ekin = 0.0908801123879861 | erot = 0.389456554773426 | epot = -15.0978507016452 | etot = -14.6175140344838 +905000 ekin = 0.0930167096525759 | erot = 0.398604648849945 | epot = -15.109135393054 | etot = -14.6175140345515 +906000 ekin = 0.0988880708462299 | erot = 0.409385812369135 | epot = -15.1257879178477 | etot = -14.6175140346323 +907000 ekin = 0.107954659147321 | erot = 0.421060528764021 | epot = -15.1465292226317 | etot = -14.6175140347203 +908000 ekin = 0.119550305154264 | erot = 0.432904367174404 | epot = -15.1699687071371 | etot = -14.6175140348085 +909000 ekin = 0.132947118364171 | erot = 0.44424923215812 | epot = -15.1947103854124 | etot = -14.6175140348901 +910000 ekin = 0.147420543333256 | erot = 0.454521879656354 | epot = -15.2194564579492 | etot = -14.6175140349595 +911000 ekin = 0.162305506309105 | erot = 0.463275978359162 | epot = -15.243095519681 | etot = -14.6175140350127 +912000 ekin = 0.177037050912775 | erot = 0.470214361754759 | epot = -15.264765447715 | etot = -14.6175140350475 +913000 ekin = 0.191172462463145 | erot = 0.47519909256641 | epot = -15.2838855900937 | etot = -14.6175140350641 +914000 ekin = 0.204395616840717 | erot = 0.478248345048037 | epot = -15.3001579969529 | etot = -14.6175140350642 +915000 ekin = 0.216507238695372 | erot = 0.479520616572283 | epot = -15.3135418903184 | etot = -14.6175140350507 +916000 ekin = 0.227406352399354 | erot = 0.479288139236181 | epot = -15.324208526663 | etot = -14.6175140350275 +917000 ekin = 0.237068358848421 | erot = 0.47790239272317 | epot = -15.3324847865699 | etot = -14.6175140349983 +918000 ekin = 0.245524170399261 | erot = 0.475755244752224 | epot = -15.3387934501184 | etot = -14.6175140349669 +919000 ekin = 0.252843202023974 | erot = 0.473239468155706 | epot = -15.343596705116 | etot = -14.6175140349363 +920000 ekin = 0.259121284815254 | erot = 0.470712244290015 | epot = -15.3473475640143 | etot = -14.617514034909 +921000 ekin = 0.264473144076574 | erot = 0.468464808092157 | epot = -15.3504519870554 | etot = -14.6175140348867 +922000 ekin = 0.269028180853983 | erot = 0.466700668341734 | epot = -15.3532428840659 | etot = -14.6175140348701 +923000 ekin = 0.272927944745736 | erot = 0.465523908452108 | epot = -15.3559658880573 | etot = -14.6175140348595 +924000 ekin = 0.276323793829006 | erot = 0.464938026324777 | epot = -15.3587758550082 | etot = -14.6175140348544 +925000 ekin = 0.279373649323259 | erot = 0.46485472138072 | epot = -15.361742405558 | etot = -14.617514034854 +926000 ekin = 0.282237300897742 | erot = 0.465111106681027 | epot = -15.3648624424358 | etot = -14.617514034857 +927000 ekin = 0.285070250341507 | erot = 0.465493135293317 | epot = -15.368077420497 | etot = -14.6175140348622 +928000 ekin = 0.288016501944515 | erot = 0.465762600718122 | epot = -15.3712931375312 | etot = -14.6175140348685 +929000 ekin = 0.291201026098165 | erot = 0.465684740678949 | epot = -15.3743998016517 | etot = -14.6175140348746 +930000 ekin = 0.294722459178849 | erot = 0.465054261989122 | epot = -15.3772907560474 | etot = -14.6175140348794 +931000 ekin = 0.298646764015069 | erot = 0.463717248452617 | epot = -15.37987804735 | etot = -14.6175140348823 +932000 ekin = 0.303002304639518 | erot = 0.461587311532337 | epot = -15.3821036510548 | etot = -14.6175140348829 +933000 ekin = 0.307776651094703 | erot = 0.458654945590446 | epot = -15.3839456315665 | etot = -14.6175140348813 +934000 ekin = 0.312915338271949 | erot = 0.454989722654232 | epot = -15.3854190958038 | etot = -14.6175140348776 +935000 ekin = 0.318322768321298 | erot = 0.450735625549576 | epot = -15.3865724287433 | etot = -14.6175140348724 +936000 ekin = 0.323865441581078 | erot = 0.4461003856938 | epot = -15.3874798621412 | etot = -14.6175140348663 +937000 ekin = 0.329377658420705 | erot = 0.441340069469478 | epot = -15.3882317627502 | etot = -14.61751403486 +938000 ekin = 0.334669609401419 | erot = 0.43674015463711 | epot = -15.3889237988925 | etot = -14.617514034854 +939000 ekin = 0.339538182698638 | erot = 0.43259572362611 | epot = -15.3896479411737 | etot = -14.6175140348489 +940000 ekin = 0.343779460435286 | erot = 0.429190561371808 | epot = -15.3904840566521 | etot = -14.617514034845 +941000 ekin = 0.347202304174038 | erot = 0.426777065358206 | epot = -15.3914934043749 | etot = -14.6175140348427 +942000 ekin = 0.349642062607923 | erot = 0.425558062624919 | epot = -15.3927141600748 | etot = -14.617514034842 +943000 ekin = 0.350973206935894 | erot = 0.425671371650785 | epot = -15.3941586134297 | etot = -14.617514034843 +944000 ekin = 0.351119786154916 | erot = 0.427178062459289 | epot = -15.3958118834598 | etot = -14.6175140348456 +945000 ekin = 0.350062816508881 | erot = 0.430055404933721 | epot = -15.3976322562924 | etot = -14.6175140348498 +946000 ekin = 0.347844068536826 | erot = 0.43419544779 | epot = -15.399553551182 | etot = -14.6175140348552 +947000 ekin = 0.344566017441624 | erot = 0.439410327984555 | epot = -15.4014903802875 | etot = -14.6175140348614 +948000 ekin = 0.340388212507466 | erot = 0.445444378277408 | epot = -15.4033466256523 | etot = -14.6175140348674 +949000 ekin = 0.335520427168573 | erot = 0.451992965714934 | epot = -15.405027427756 | etot = -14.6175140348725 +950000 ekin = 0.330213181196302 | erot = 0.458727107975965 | epot = -15.4064543240477 | etot = -14.6175140348755 +951000 ekin = 0.32474581655651 | erot = 0.465321341197607 | epot = -15.4075811926297 | etot = -14.6175140348755 +952000 ekin = 0.319412679962215 | erot = 0.471482169177628 | epot = -15.4084088840117 | etot = -14.6175140348718 +953000 ekin = 0.314508037100187 | erot = 0.476974139327395 | epot = -15.4089962112918 | etot = -14.6175140348642 +954000 ekin = 0.310309685024338 | erot = 0.48163943141798 | epot = -15.4094631512954 | etot = -14.6175140348531 +955000 ekin = 0.307061947765172 | erot = 0.485408201613879 | epot = -15.4099841842186 | etot = -14.6175140348396 +956000 ekin = 0.304958921288845 | erot = 0.488297803841432 | epot = -15.4107707599557 | etot = -14.6175140348254 +957000 ekin = 0.304129209168544 | erot = 0.490400499132465 | epot = -15.412043743114 | etot = -14.617514034813 +958000 ekin = 0.30462371461979 | erot = 0.491860923621405 | epot = -15.4139986730458 | etot = -14.6175140348046 +959000 ekin = 0.306408207891338 | erot = 0.492846142548894 | epot = -15.4167683852429 | etot = -14.6175140348027 +960000 ekin = 0.309362278812989 | erot = 0.493512316198202 | epot = -15.4203886298201 | etot = -14.6175140348089 +961000 ekin = 0.313285873784586 | erot = 0.493972653387296 | epot = -15.4247725619958 | etot = -14.6175140348239 +962000 ekin = 0.31791392478401 | erot = 0.494271324762717 | epot = -15.429699284394 | etot = -14.6175140348473 +963000 ekin = 0.322938673952677 | erot = 0.49436733773729 | epot = -15.4348200465674 | etot = -14.6175140348775 +964000 ekin = 0.328038281530642 | erot = 0.494131108238433 | epot = -15.4396834246807 | etot = -14.6175140349116 +965000 ekin = 0.332909295682699 | erot = 0.493354750676295 | epot = -15.4437780813051 | etot = -14.6175140349461 +966000 ekin = 0.33729968976251 | erot = 0.491775167781853 | epot = -15.4465888925212 | etot = -14.6175140349768 +967000 ekin = 0.341038574326505 | erot = 0.489107134739274 | epot = -15.4476597440655 | etot = -14.6175140349998 +968000 ekin = 0.344058508086205 | erot = 0.485082040988283 | epot = -15.446654584086 | etot = -14.6175140350116 +969000 ekin = 0.346406687226292 | erot = 0.479487053292162 | epot = -15.4434077755287 | etot = -14.6175140350102 +970000 ekin = 0.348242259950603 | erot = 0.472199376075359 | epot = -15.4379556710211 | etot = -14.6175140349951 +971000 ekin = 0.34981857790832 | erot = 0.46321104020783 | epot = -15.4305436530838 | etot = -14.6175140349677 +972000 ekin = 0.351451221504254 | erot = 0.452641107454446 | epot = -15.4216063638894 | etot = -14.6175140349307 +973000 ekin = 0.353474851841754 | erot = 0.440734047140903 | epot = -15.4117229338711 | etot = -14.6175140348884 +974000 ekin = 0.356193968986792 | erot = 0.42784496232361 | epot = -15.4015529661561 | etot = -14.6175140348457 +975000 ekin = 0.359834072253393 | erot = 0.414413971021987 | epot = -15.3917620780828 | etot = -14.6175140348074 +976000 ekin = 0.364500158165202 | erot = 0.400933139115816 | epot = -15.3829473320587 | etot = -14.6175140347777 +977000 ekin = 0.370148756532482 | erot = 0.387909813697021 | epot = -15.3755726049891 | etot = -14.6175140347596 +978000 ekin = 0.376577842833215 | erot = 0.375830059083025 | epot = -15.3699219366707 | etot = -14.6175140347545 +979000 ekin = 0.38343628910019 | erot = 0.365125297246779 | epot = -15.3660756211092 | etot = -14.6175140347622 +980000 ekin = 0.390251542223294 | erot = 0.35614439745949 | epot = -15.3639099744643 | etot = -14.6175140347816 +981000 ekin = 0.396471539317082 | erot = 0.349132547197932 | epot = -15.3631181213249 | etot = -14.6175140348099 +982000 ekin = 0.401514997593021 | erot = 0.344217435799683 | epot = -15.3632464682369 | etot = -14.6175140348442 +983000 ekin = 0.40482345877132 | erot = 0.341402706416172 | epot = -15.3637402000689 | etot = -14.6175140348814 +984000 ekin = 0.40590886668651 | erot = 0.340568324597744 | epot = -15.3639912262029 | etot = -14.6175140349187 +985000 ekin = 0.40439180306127 | erot = 0.341477444720355 | epot = -15.3633832827352 | etot = -14.6175140349536 +986000 ekin = 0.400027422801574 | erot = 0.34378943446128 | epot = -15.361330892247 | etot = -14.6175140349842 +987000 ekin = 0.392718180745197 | erot = 0.347078806738211 | epot = -15.3573110224925 | etot = -14.617514035009 +988000 ekin = 0.38251423921461 | erot = 0.35085976914659 | epot = -15.3508880433883 | etot = -14.6175140350271 +989000 ekin = 0.369603726654237 | erot = 0.354615837188711 | epot = -15.3417335988804 | etot = -14.6175140350375 +990000 ekin = 0.354295674461643 | erot = 0.357833454087933 | epot = -15.3296431635888 | etot = -14.6175140350392 +991000 ekin = 0.336998529351755 | erot = 0.360037895318059 | epot = -15.3145504597015 | etot = -14.6175140350317 +992000 ekin = 0.318196763890793 | erot = 0.360829065190808 | epot = -15.2965398640958 | etot = -14.6175140350142 +993000 ekin = 0.298427479538949 | erot = 0.359914303089432 | epot = -15.275855817615 | etot = -14.6175140349866 +994000 ekin = 0.278258203580391 | erot = 0.357135170965373 | epot = -15.2529074094948 | etot = -14.617514034949 +995000 ekin = 0.258266471895345 | erot = 0.352485480212691 | epot = -15.2282659870101 | etot = -14.617514034902 +996000 ekin = 0.239021351636229 | erot = 0.346118523027927 | epot = -15.2026539095112 | etot = -14.617514034847 +997000 ekin = 0.221066818081289 | erot = 0.338342492442898 | epot = -15.1769233453102 | etot = -14.617514034786 +998000 ekin = 0.204906835818331 | erot = 0.329604233509071 | epot = -15.1520251040488 | etot = -14.6175140347214 +999000 ekin = 0.190992053959174 | erot = 0.320462575795008 | epot = -15.1289686644104 | etot = -14.6175140346562 +1000000 ekin = 0.179708146665509 | erot = 0.311553394429298 | epot = -15.1087755756885 | etot = -14.6175140345937 + 1000000 0.013311715 -1.5443684 0.033490821 -1.4929067 -3.7544839e-05 +Loop time of 20.4903 on 1 procs for 1000000 steps with 10 atoms + +Performance: 42166.322 tau/day, 48803.614 timesteps/s +98.3% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 16.542 | 16.542 | 16.542 | 0.0 | 80.73 +Bond | 0.62224 | 0.62224 | 0.62224 | 0.0 | 3.04 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.21974 | 0.21974 | 0.21974 | 0.0 | 1.07 +Output | 7e-06 | 7e-06 | 7e-06 | 0.0 | 0.00 +Modify | 2.7798 | 2.7798 | 2.7798 | 0.0 | 13.57 +Other | | 0.3269 | | | 1.60 + +Nlocal: 10 ave 10 max 10 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 45 ave 45 max 45 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 45 +Ave neighs/atom = 4.5 +Ave special neighs/atom = 3.6 +Neighbor list builds = 0 +Dangerous builds = 0 + +#write_restart config.${number}.* +Total wall time: 0:00:20 diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex1/log.18Jun19.duplex1.g++.4 b/examples/USER/cgdna/examples/oxDNA2/duplex1/log.18Jun19.duplex1.g++.4 new file mode 100644 index 0000000000000000000000000000000000000000..9856a9c95bc39b054e663c59f62b199adec27997 --- /dev/null +++ b/examples/USER/cgdna/examples/oxDNA2/duplex1/log.18Jun19.duplex1.g++.4 @@ -0,0 +1,1172 @@ +LAMMPS (18 Jun 2019) +variable number equal 1 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 0.1 + +units lj + +dimension 3 + +newton off + +boundary p p p + +atom_style hybrid bond ellipsoid +atom_modify sort 0 1.0 + +# Pair interactions require lists of neighbours to be calculated +neighbor 1.0 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex1 + orthogonal box = (-20 -20 -20) to (20 20 20) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 10 atoms + reading velocities ... + 10 velocities + 10 ellipsoids + scanning bonds ... + 2 = max bonds/atom + reading bonds ... + 8 bonds + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 2 = max # of 1-4 neighbors + 4 = max # of special neighbors + special bonds CPU = 0.000196 secs + read_data CPU = 0.003266 secs + +set atom * mass 3.1575 + 10 settings made for mass + +group all type 1 4 +10 atoms in group all + +# oxDNA bond interactions - FENE backbone +bond_style oxdna2/fene +bond_coeff * 2.0 0.25 0.7564 + +# oxDNA pair interactions +pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh +pair_coeff * * oxdna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 +pair_coeff * * oxdna2/stk seqav ${T} 1.3523 2.6717 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/stk seqav 0.1 1.3523 2.6717 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/hbond seqav 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 1 4 oxdna2/hbond seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 2 3 oxdna2/hbond seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff * * oxdna2/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 +pair_coeff * * oxdna2/coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793 +pair_coeff * * oxdna2/dh ${T} 1.0 0.815 +pair_coeff * * oxdna2/dh 0.1 1.0 0.815 + +# NVE ensemble +fix 1 all nve/dot +#fix 1 all nve/dotc/langevin ${T} ${T} 0.03 457145 angmom 10 +#fix 1 all nve/asphere +#fix 2 all langevin ${T} ${T} 0.03 457145 angmom 10 + +timestep 1e-5 + +#comm_style tiled +#fix 3 all balance 10000 1.1 rcb + +#compute mol all chunk/atom molecule +#compute mychunk all vcm/chunk mol +#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector + +#dump pos all xyz ${ofreq} traj.${number}.xyz + +#compute quat all property/atom quatw quati quatj quatk +#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4] +#dump_modify quat sort id +#dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le" + +compute erot all erotate/asphere +compute ekin all ke +compute epot all pe +variable erot equal c_erot +variable ekin equal c_ekin +variable epot equal c_epot +variable etot equal c_erot+c_ekin+c_epot +fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes +fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes + +#dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz +#dump_modify out sort id +#dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le" + +run 1000000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.6274 + ghost atom cutoff = 2.6274 + binsize = 1.3137, bins = 31 31 31 + 6 neighbor lists, perpetual/occasional/extra = 6 0 0 + (1) pair oxdna2/excv, perpetual + attributes: half, newton off + pair build: half/bin/newtoff + stencil: half/bin/3d/newtoff + bin: standard + (2) pair oxdna2/stk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (3) pair oxdna2/hbond, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (4) pair oxdna2/xstk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (5) pair oxdna2/coaxstk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (6) pair oxdna2/dh, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 7.652 | 7.834 | 8.016 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -1.4712768 0.009525411 -1.4617514 4.663076e-06 +1000 ekin = 0.00113086229080478 | erot = 0.00431010160406708 | epot = -14.6229549982368 | etot = -14.617514034342 +2000 ekin = 0.00448533224342286 | erot = 0.0171407706505013 | epot = -14.6391401372615 | etot = -14.6175140343675 +3000 ekin = 0.0099503525964896 | erot = 0.0381961780846439 | epot = -14.6656605650904 | etot = -14.6175140344093 +4000 ekin = 0.0173418024861991 | erot = 0.0669935184860482 | epot = -14.7018493554381 | etot = -14.6175140344659 +5000 ekin = 0.0264109356285965 | erot = 0.102878288094483 | epot = -14.7468032582586 | etot = -14.6175140345355 +6000 ekin = 0.0368533113591267 | erot = 0.14504542056981 | epot = -14.7994127665446 | etot = -14.6175140346157 +7000 ekin = 0.0483200640564583 | erot = 0.192565862515414 | epot = -14.8583999612755 | etot = -14.6175140347036 +8000 ekin = 0.0604312317605635 | erot = 0.244417870131371 | epot = -14.9223631366881 | etot = -14.6175140347962 +9000 ekin = 0.072790711967127 | erot = 0.299521949931656 | epot = -14.9898266967887 | etot = -14.6175140348899 +10000 ekin = 0.0850022498874609 | erot = 0.356777997217668 | epot = -15.0592942820866 | etot = -14.6175140349815 +11000 ekin = 0.0966857134040954 | erot = 0.415102860829322 | epot = -15.1293026093009 | etot = -14.6175140350675 +12000 ekin = 0.107492790688356 | erot = 0.473466334177699 | epot = -15.1984731600111 | etot = -14.617514035145 +13000 ekin = 0.117121180381612 | erot = 0.530923485009329 | epot = -15.2655587006024 | etot = -14.6175140352115 +14000 ekin = 0.125326348459051 | erot = 0.586641324447251 | epot = -15.3294817081714 | etot = -14.6175140352651 +15000 ekin = 0.131930017119328 | erot = 0.63991810423422 | epot = -15.3893621566583 | etot = -14.6175140353048 +16000 ekin = 0.136824741331405 | erot = 0.690194029500566 | epot = -15.4445328061626 | etot = -14.6175140353306 +17000 ekin = 0.139974218116171 | erot = 0.737052866147306 | epot = -15.4945411196066 | etot = -14.6175140353432 +18000 ekin = 0.141409342139797 | erot = 0.780214750583043 | epot = -15.5391381280668 | etot = -14.617514035344 +19000 ekin = 0.141220424903361 | erot = 0.819521373491177 | epot = -15.5782558337298 | etot = -14.6175140353352 +20000 ekin = 0.139546371890511 | erot = 0.854915474127585 | epot = -15.6119758813374 | etot = -14.6175140353193 +21000 ekin = 0.136561897558541 | erot = 0.886417110947522 | epot = -15.6404930438047 | etot = -14.6175140352986 +22000 ekin = 0.132464002543684 | erot = 0.914099368829796 | epot = -15.6640774066492 | etot = -14.6175140352758 +23000 ekin = 0.127458921012898 | erot = 0.938065991541741 | epot = -15.6830389478072 | etot = -14.6175140352525 +24000 ekin = 0.121750582423396 | erot = 0.958432936326346 | epot = -15.6976975539803 | etot = -14.6175140352306 +25000 ekin = 0.115531361419039 | erot = 0.975315142931434 | epot = -15.7083605395612 | etot = -14.6175140352107 +26000 ekin = 0.108975565586195 | erot = 0.988819027952452 | epot = -15.715308628732 | etot = -14.6175140351934 +27000 ekin = 0.102235785319183 | erot = 0.999040485514706 | epot = -15.7187903060122 | etot = -14.6175140351783 +28000 ekin = 0.0954419434320554 | erot = 1.00606759141037 | epot = -15.7190235700075 | etot = -14.6175140351651 +29000 ekin = 0.0887026587346012 | erot = 1.00998681843686 | epot = -15.7162035123244 | etot = -14.6175140351529 +30000 ekin = 0.0821083868016836 | erot = 1.01089138149989 | epot = -15.7105138034423 | etot = -14.6175140351407 +31000 ekin = 0.0757357206090521 | erot = 1.00889031641421 | epot = -15.702140072151 | etot = -14.6175140351278 +32000 ekin = 0.0696522149391935 | erot = 1.00411701390103 | epot = -15.6912832639534 | etot = -14.6175140351132 +33000 ekin = 0.0639211300031737 | erot = 0.996736133736263 | epot = -15.6781712988358 | etot = -14.6175140350964 +34000 ekin = 0.0586055597942697 | erot = 0.986948071944207 | epot = -15.6630676668155 | etot = -14.617514035077 +35000 ekin = 0.0537715085522448 | erot = 0.974990414618501 | epot = -15.6462759582258 | etot = -14.617514035055 +36000 ekin = 0.0494895953267295 | erot = 0.961136064968264 | epot = -15.6281396953257 | etot = -14.6175140350307 +37000 ekin = 0.0458351949408502 | erot = 0.945687966087874 | epot = -15.6090371960337 | etot = -14.617514035005 +38000 ekin = 0.0428869588018996 | erot = 0.928970560853581 | epot = -15.5893715546342 | etot = -14.6175140349787 +39000 ekin = 0.0407237982125063 | erot = 0.911318339680438 | epot = -15.5695561728459 | etot = -14.617514034953 +40000 ekin = 0.0394205547756063 | erot = 0.893062038098217 | epot = -15.5499966278032 | etot = -14.6175140349294 +41000 ekin = 0.0390427256108178 | erot = 0.874513269991183 | epot = -15.5310700305113 | etot = -14.6175140349092 +42000 ekin = 0.0396407506458889 | erot = 0.855948622306388 | epot = -15.5131034078463 | etot = -14.617514034894 +43000 ekin = 0.0412444930542012 | erot = 0.837594480923648 | epot = -15.4963530088627 | etot = -14.6175140348848 +44000 ekin = 0.0438586280729573 | erot = 0.819614069272763 | epot = -15.4809867322283 | etot = -14.6175140348826 +45000 ekin = 0.0474596621514809 | erot = 0.802098297010425 | epot = -15.4670719940496 | etot = -14.6175140348876 +46000 ekin = 0.0519951857190001 | erot = 0.785061947877089 | epot = -15.4545711684958 | etot = -14.6175140348997 +47000 ekin = 0.0573856747188828 | erot = 0.768446392385995 | epot = -15.4433461020223 | etot = -14.6175140349174 +48000 ekin = 0.0635286843628562 | erot = 0.752129335015535 | epot = -15.433172054318 | etot = -14.6175140349396 +49000 ekin = 0.0703046735384702 | erot = 0.735941123250163 | epot = -15.4237598317528 | etot = -14.6175140349642 +50000 ekin = 0.0775831019852491 | erot = 0.719686007780774 | epot = -15.4147831447551 | etot = -14.6175140349891 +51000 ekin = 0.0852270843840623 | erot = 0.703165726694424 | epot = -15.4059068460916 | etot = -14.6175140350132 +52000 ekin = 0.0930950223446157 | erot = 0.686202231165621 | epot = -15.3968112885448 | etot = -14.6175140350346 +53000 ekin = 0.101038429252411 | erot = 0.668656546988554 | epot = -15.3872090112944 | etot = -14.6175140350534 +54000 ekin = 0.108896540979999 | erot = 0.65044172617409 | epot = -15.3768523022237 | etot = -14.6175140350696 +55000 ekin = 0.116489881625605 | erot = 0.631529329347953 | epot = -15.3655332460571 | etot = -14.6175140350836 +56000 ekin = 0.12361610349128 | erot = 0.611950383382754 | epot = -15.3530805219694 | etot = -14.6175140350954 +57000 ekin = 0.130051530400511 | erot = 0.591792721317636 | epot = -15.3393582868229 | etot = -14.6175140351047 +58000 ekin = 0.135560625192868 | erot = 0.571196690673809 | epot = -15.3242713509772 | etot = -14.6175140351105 +59000 ekin = 0.13991335082652 | erot = 0.550350463180971 | epot = -15.307777849119 | etot = -14.6175140351115 +60000 ekin = 0.142907875045205 | erot = 0.529485019663366 | epot = -15.2899069298149 | etot = -14.6175140351063 +61000 ekin = 0.144394224776987 | erot = 0.508867904999859 | epot = -15.2707761648709 | etot = -14.6175140350941 +62000 ekin = 0.14429400378525 | erot = 0.488794507593493 | epot = -15.2506025464535 | etot = -14.6175140350748 +63000 ekin = 0.142612256997681 | erot = 0.469576039422599 | epot = -15.2297023314693 | etot = -14.617514035049 +64000 ekin = 0.139439544726489 | erot = 0.451524344955609 | epot = -15.2084779247008 | etot = -14.6175140350187 +65000 ekin = 0.134944526553205 | erot = 0.434934714914789 | epot = -15.1873932764541 | etot = -14.6175140349861 +66000 ekin = 0.129359146357915 | erot = 0.42006860776795 | epot = -15.1669417890793 | etot = -14.6175140349534 +67000 ekin = 0.122959458763979 | erot = 0.407138362060406 | epot = -15.1476118557473 | etot = -14.6175140349229 +68000 ekin = 0.116045210525348 | erot = 0.396295631876791 | epot = -15.1298548772989 | etot = -14.6175140348967 +69000 ekin = 0.108920722072196 | erot = 0.387624589972286 | epot = -15.1140593469203 | etot = -14.6175140348758 +70000 ekin = 0.10187874072944 | erot = 0.381140173640969 | epot = -15.1005329492312 | etot = -14.6175140348608 +71000 ekin = 0.0951880561483024 | erot = 0.376791007701474 | epot = -15.0894930987017 | etot = -14.6175140348519 +72000 ekin = 0.0890849677261225 | erot = 0.374466237250124 | epot = -15.0810652398251 | etot = -14.6175140348489 +73000 ekin = 0.0837682427021172 | erot = 0.37400534759948 | epot = -15.0752876251526 | etot = -14.617514034851 +74000 ekin = 0.0793969849743902 | erot = 0.375210076750066 | epot = -15.0721210965819 | etot = -14.6175140348574 +75000 ekin = 0.0760907865069309 | erot = 0.377857644571635 | epot = -15.0714624659456 | etot = -14.617514034867 +76000 ekin = 0.073931583490861 | erot = 0.381714646754472 | epot = -15.073160265124 | etot = -14.6175140348787 +77000 ekin = 0.0729667273608691 | erot = 0.386551032955436 | epot = -15.0770317952076 | etot = -14.6175140348913 +78000 ekin = 0.0732128655080132 | erot = 0.392153586682573 | epot = -15.0828804870945 | etot = -14.6175140349039 +79000 ekin = 0.0746602878351816 | erot = 0.398338263928879 | epot = -15.0905125866795 | etot = -14.6175140349154 +80000 ekin = 0.0772774298946258 | erot = 0.404960669862598 | epot = -15.0997521346822 | etot = -14.617514034925 +81000 ekin = 0.0810152396747851 | erot = 0.411923913358685 | epot = -15.1104531879654 | etot = -14.617514034932 +82000 ekin = 0.0858111278281503 | erot = 0.419183131304765 | epot = -15.122508294069 | etot = -14.6175140349361 +83000 ekin = 0.0915922459207823 | erot = 0.426746154030485 | epot = -15.1358524348888 | etot = -14.6175140349375 +84000 ekin = 0.0982778862655832 | erot = 0.434670094582864 | epot = -15.1504620157849 | etot = -14.6175140349364 +85000 ekin = 0.105780875252437 | erot = 0.443054055542249 | epot = -15.1663489657283 | etot = -14.6175140349336 +86000 ekin = 0.114007936320836 | erot = 0.452028591870875 | epot = -15.1835505631216 | etot = -14.6175140349299 +87000 ekin = 0.122859117093393 | erot = 0.461742961599463 | epot = -15.2021161136192 | etot = -14.6175140349264 +88000 ekin = 0.132226490250757 | erot = 0.472351454261397 | epot = -15.2220919794359 | etot = -14.6175140349237 +89000 ekin = 0.141992430435586 | erot = 0.48400015022936 | epot = -15.243506615588 | etot = -14.6175140349231 +90000 ekin = 0.152027823849156 | erot = 0.496815313840275 | epot = -15.2663571726144 | etot = -14.617514034925 +91000 ekin = 0.162190574344531 | erot = 0.510894287760946 | epot = -15.2905988970356 | etot = -14.6175140349301 +92000 ekin = 0.172324730223634 | erot = 0.526299304076921 | epot = -15.3161380692392 | etot = -14.6175140349387 +93000 ekin = 0.182260479602882 | erot = 0.543054150884053 | epot = -15.3428286654374 | etot = -14.6175140349505 +94000 ekin = 0.19181516642483 | erot = 0.561143224560411 | epot = -15.3704724259507 | etot = -14.6175140349654 +95000 ekin = 0.200795384590157 | erot = 0.580512230413436 | epot = -15.398821649987 | etot = -14.6175140349834 +96000 ekin = 0.209000133284529 | erot = 0.601069706845066 | epot = -15.4275838751334 | etot = -14.6175140350038 +97000 ekin = 0.216224974983237 | erot = 0.62268863993255 | epot = -15.4564276499423 | etot = -14.6175140350265 +98000 ekin = 0.222267131485539 | erot = 0.6452076702458 | epot = -15.4849888367823 | etot = -14.617514035051 +99000 ekin = 0.226931474008825 | erot = 0.668431711039527 | epot = -15.5128772201251 | etot = -14.6175140350767 +100000 ekin = 0.230037392185109 | erot = 0.692132125756159 | epot = -15.5396835530446 | etot = -14.6175140351033 +101000 ekin = 0.231426538774162 | erot = 0.716046886548711 | epot = -15.5649874604531 | etot = -14.6175140351302 +102000 ekin = 0.230971416185847 | erot = 0.739881303910146 | epot = -15.5883667552525 | etot = -14.6175140351565 +103000 ekin = 0.228584676860608 | erot = 0.763309953364731 | epot = -15.6094086654068 | etot = -14.6175140351814 +104000 ekin = 0.224228843046253 | erot = 0.78598032692129 | epot = -15.6277232051714 | etot = -14.6175140352039 +105000 ekin = 0.217925953180068 | erot = 0.807518535459536 | epot = -15.6429585238624 | etot = -14.6175140352228 +106000 ekin = 0.209766205881383 | erot = 0.827537066837229 | epot = -15.6548173079557 | etot = -14.6175140352371 +107000 ekin = 0.199914663118832 | erot = 0.845644346598305 | epot = -15.6630730449629 | etot = -14.6175140352458 +108000 ekin = 0.188614735690438 | erot = 0.86145556230374 | epot = -15.6675843332424 | etot = -14.6175140352482 +109000 ekin = 0.176187061060969 | erot = 0.874603999194657 | epot = -15.6683050954996 | etot = -14.617514035244 +110000 ekin = 0.163022626611269 | erot = 0.884752084634178 | epot = -15.6652887464788 | etot = -14.6175140352334 +111000 ekin = 0.149569382110055 | erot = 0.891601400936344 | epot = -15.6586848182636 | etot = -14.6175140352172 +112000 ekin = 0.136312261124298 | erot = 0.894901120601569 | epot = -15.6487274169225 | etot = -14.6175140351967 +113000 ekin = 0.123747404857111 | erot = 0.894454602034433 | epot = -15.635716042065 | etot = -14.6175140351735 +114000 ekin = 0.112352324429236 | erot = 0.89012419645392 | epot = -15.6199905560327 | etot = -14.6175140351496 +115000 ekin = 0.102554569787019 | erot = 0.881834585428133 | epot = -15.601903190342 | etot = -14.6175140351268 +116000 ekin = 0.094702004709198 | erot = 0.869575126615747 | epot = -15.5817911664316 | etot = -14.6175140351067 +117000 ekin = 0.0890378681933156 | erot = 0.853401690495617 | epot = -15.5599535937792 | etot = -14.6175140350902 +118000 ekin = 0.0856833736304911 | erot = 0.833438318820653 | epot = -15.536635727529 | etot = -14.6175140350778 +119000 ekin = 0.0846297171115028 | erot = 0.809878764033866 | epot = -15.5120225162146 | etot = -14.6175140350693 +120000 ekin = 0.0857402026933537 | erot = 0.782987649503194 | epot = -15.4862418872603 | etot = -14.6175140350638 +121000 ekin = 0.0887619781646647 | erot = 0.753100709617513 | epot = -15.4593767228421 | etot = -14.61751403506 +122000 ekin = 0.0933458418333701 | erot = 0.720623403983765 | epot = -15.4314832808735 | etot = -14.6175140350564 +123000 ekin = 0.0990718975136712 | erot = 0.686027198351099 | epot = -15.4026131309163 | etot = -14.6175140350515 +124000 ekin = 0.10547856753477 | erot = 0.649842971568616 | epot = -15.3728355741476 | etot = -14.6175140350442 +125000 ekin = 0.112092583657157 | erot = 0.612651306911466 | epot = -15.3422579256018 | etot = -14.6175140350331 +126000 ekin = 0.118457948669929 | erot = 0.575069793126885 | epot = -15.3110417768148 | etot = -14.6175140350179 +127000 ekin = 0.12416235209736 | erot = 0.537737821904032 | epot = -15.2794142089994 | etot = -14.617514034998 +128000 ekin = 0.12886000047466 | erot = 0.50129966007338 | epot = -15.2476736955216 | etot = -14.6175140349735 +129000 ekin = 0.132290197680968 | erot = 0.466386755141928 | epot = -15.2161909877676 | etot = -14.6175140349447 +130000 ekin = 0.134291248322799 | erot = 0.433600287194598 | epot = -15.1854055704295 | etot = -14.6175140349121 +131000 ekin = 0.134809368078731 | erot = 0.403494917850824 | epot = -15.1558183208059 | etot = -14.6175140348763 +132000 ekin = 0.133902311412609 | erot = 0.376564532721137 | epot = -15.1279808789722 | etot = -14.6175140348384 +133000 ekin = 0.131737425949523 | erot = 0.35323055944927 | epot = -15.102482020198 | etot = -14.6175140347992 +134000 ekin = 0.128583872249503 | erot = 0.333833200744645 | epot = -15.0799311077543 | etot = -14.6175140347601 +135000 ekin = 0.124798858318881 | erot = 0.318625678761018 | epot = -15.0609385718023 | etot = -14.6175140347224 +136000 ekin = 0.120807966950657 | erot = 0.307771366705204 | epot = -15.0460933683435 | etot = -14.6175140346876 +137000 ekin = 0.117080018573046 | erot = 0.301343503849178 | epot = -15.0359375570798 | etot = -14.6175140346576 +138000 ekin = 0.11409740445119 | erot = 0.299327064918184 | epot = -15.0309385040035 | etot = -14.6175140346342 +139000 ekin = 0.112323403877017 | erot = 0.30162229304682 | epot = -15.0314597315429 | etot = -14.6175140346191 +140000 ekin = 0.112168587316825 | erot = 0.308049410073269 | epot = -15.0377320320041 | etot = -14.617514034614 +141000 ekin = 0.113958896787242 | erot = 0.318354084563179 | epot = -15.0498270159708 | etot = -14.6175140346204 +142000 ekin = 0.117908250109871 | erot = 0.332213334114279 | epot = -15.0676356188632 | etot = -14.6175140346391 +143000 ekin = 0.124098500240005 | erot = 0.349241744869171 | epot = -15.0908542797795 | etot = -14.6175140346704 +144000 ekin = 0.132469049162189 | erot = 0.368998042344344 | epot = -15.1189811262203 | etot = -14.6175140347138 +145000 ekin = 0.142817534773286 | erot = 0.390992018433719 | epot = -15.1513235879751 | etot = -14.6175140347681 +146000 ekin = 0.154812002594074 | erot = 0.414692148539669 | epot = -15.1870181859652 | etot = -14.6175140348314 +147000 ekin = 0.168013608208222 | erot = 0.439534147564146 | epot = -15.2250617906734 | etot = -14.617514034901 +148000 ekin = 0.181907755044263 | erot = 0.464930715993231 | epot = -15.2643525060114 | etot = -14.617514034974 +149000 ekin = 0.195940689918476 | erot = 0.490282644231627 | epot = -15.303737369197 | etot = -14.6175140350469 +150000 ekin = 0.209558115498224 | erot = 0.514991307803342 | epot = -15.3420634584183 | etot = -14.6175140351167 +151000 ekin = 0.222242375358764 | erot = 0.538472447670959 | epot = -15.37822885821 | etot = -14.6175140351803 +152000 ekin = 0.233545181100908 | erot = 0.560170967505261 | epot = -15.4112301838413 | etot = -14.6175140352351 +153000 ekin = 0.243113638171877 | erot = 0.579575715964384 | epot = -15.4402033894153 | etot = -14.6175140352791 +154000 ekin = 0.250708030719506 | erot = 0.596234520730852 | epot = -15.4644565867613 | etot = -14.617514035311 +155000 ekin = 0.256210874594867 | erot = 0.60976818504912 | epot = -15.4834930949737 | etot = -14.6175140353297 +156000 ekin = 0.259627463842678 | erot = 0.619882772314523 | epot = -15.4970242714926 | etot = -14.6175140353354 +157000 ekin = 0.261078756733762 | erot = 0.626379517381851 | epot = -15.5049723094439 | etot = -14.6175140353283 +158000 ekin = 0.260787877594799 | erot = 0.629161788909728 | epot = -15.5074637018138 | etot = -14.6175140353093 +159000 ekin = 0.259061752299363 | erot = 0.628238692725143 | epot = -15.5048144803044 | etot = -14.6175140352799 +160000 ekin = 0.256269476947947 | erot = 0.623725097357694 | epot = -15.4975086095473 | etot = -14.6175140352416 +161000 ekin = 0.252818974262676 | erot = 0.615838055764808 | epot = -15.486171065224 | etot = -14.6175140351965 +162000 ekin = 0.249133354780831 | erot = 0.604889772113657 | epot = -15.471537162041 | etot = -14.6175140351465 +163000 ekin = 0.245628201594069 | erot = 0.591277407065719 | epot = -15.4544196437535 | etot = -14.6175140350937 +164000 ekin = 0.242690765770497 | erot = 0.575470125399849 | epot = -15.4356749262106 | etot = -14.6175140350402 +165000 ekin = 0.240661818237638 | erot = 0.557993868663582 | epot = -15.4161697218892 | etot = -14.617514034988 +166000 ekin = 0.239820672159809 | erot = 0.53941438884916 | epot = -15.3967490959478 | etot = -14.6175140349388 +167000 ekin = 0.240373682616981 | erot = 0.520319112884548 | epot = -15.3782068303959 | etot = -14.6175140348944 +168000 ekin = 0.24244635767337 | erot = 0.501298426047094 | epot = -15.3612588185766 | etot = -14.6175140348562 +169000 ekin = 0.246079081489486 | erot = 0.482926967022081 | epot = -15.3465200833369 | etot = -14.6175140348253 +170000 ekin = 0.251226355670601 | erot = 0.465745518941346 | epot = -15.3344859094148 | etot = -14.6175140348028 +171000 ekin = 0.257759407502439 | erot = 0.450244072412675 | epot = -15.3255175147044 | etot = -14.6175140347893 +172000 ekin = 0.265471962314995 | erot = 0.43684655757276 | epot = -15.3198325546728 | etot = -14.617514034785 +173000 ekin = 0.274088992052566 | erot = 0.425897760802307 | epot = -15.317500787645 | etot = -14.6175140347901 +174000 ekin = 0.283278228107989 | erot = 0.417652965987653 | epot = -15.3184452288998 | etot = -14.6175140348041 +175000 ekin = 0.292664164217049 | erot = 0.41227065206718 | epot = -15.3224488511106 | etot = -14.6175140348264 +176000 ekin = 0.301844276743974 | erot = 0.409808663993543 | epot = -15.3291669755933 | etot = -14.6175140348558 +177000 ekin = 0.310407103277722 | erot = 0.410224178773613 | epot = -15.338145316942 | etot = -14.6175140348907 +178000 ekin = 0.317951707448459 | erot = 0.413377690533319 | epot = -15.3488434329112 | etot = -14.6175140349295 +179000 ekin = 0.324107901131331 | erot = 0.419041092199345 | epot = -15.3606630283007 | etot = -14.61751403497 +180000 ekin = 0.328556397748226 | erot = 0.426909726007329 | epot = -15.3729801587658 | etot = -14.6175140350103 +181000 ekin = 0.331047834153872 | erot = 0.436618006902467 | epot = -15.3851798761041 | etot = -14.6175140350478 +182000 ekin = 0.331419420114469 | erot = 0.447757936314679 | epot = -15.3966913915095 | etot = -14.6175140350803 +183000 ekin = 0.32960779233749 | erot = 0.459899520065503 | epot = -15.4070213475091 | etot = -14.6175140351061 +184000 ekin = 0.325656516855028 | erot = 0.472611792133139 | epot = -15.4157823441118 | etot = -14.6175140351236 +185000 ekin = 0.319716934487211 | erot = 0.485483030927449 | epot = -15.4227140005469 | etot = -14.6175140351322 +186000 ekin = 0.312041347782212 | erot = 0.498138700398001 | epot = -15.4276940833121 | etot = -14.6175140351319 +187000 ekin = 0.302968200961153 | erot = 0.510255791848845 | epot = -15.4307380279334 | etot = -14.6175140351234 +188000 ekin = 0.292899787356355 | erot = 0.5215725520513 | epot = -15.4319863745157 | etot = -14.6175140351081 +189000 ekin = 0.282274048055605 | erot = 0.531893031493143 | epot = -15.4316811146372 | etot = -14.6175140350884 +190000 ekin = 0.271533034588949 | erot = 0.541086413296656 | epot = -15.4301334829521 | etot = -14.6175140350665 +191000 ekin = 0.261091384545176 | erot = 0.549081610185661 | epot = -15.4276870297757 | etot = -14.6175140350448 +192000 ekin = 0.251308489707993 | erot = 0.555858063434326 | epot = -15.4246805881679 | etot = -14.6175140350256 +193000 ekin = 0.242467771119499 | erot = 0.561433978654792 | epot = -15.4214157847846 | etot = -14.6175140350103 +194000 ekin = 0.234765581624083 | erot = 0.565853352187983 | epot = -15.4181329688119 | etot = -14.6175140349998 +195000 ekin = 0.228310848060933 | erot = 0.569173077812972 | epot = -15.414997960868 | etot = -14.6175140349941 +196000 ekin = 0.223134890549791 | erot = 0.571451208607789 | epot = -15.4121001341501 | etot = -14.6175140349925 +197000 ekin = 0.219209242155479 | erot = 0.572737138234515 | epot = -15.4094604153842 | etot = -14.6175140349942 +198000 ekin = 0.216468062808567 | erot = 0.573064123809139 | epot = -15.4070462216157 | etot = -14.6175140349979 +199000 ekin = 0.214831137522102 | erot = 0.572444258405115 | epot = -15.4047894309295 | etot = -14.6175140350023 +200000 ekin = 0.214223573901692 | erot = 0.570865760664587 | epot = -15.402603369573 | etot = -14.6175140350067 +201000 ekin = 0.214589119166338 | erot = 0.568292309388425 | epot = -15.4003954635655 | etot = -14.6175140350107 +202000 ekin = 0.215895325601886 | erot = 0.564664121435212 | epot = -15.3980734820515 | etot = -14.6175140350144 +203000 ekin = 0.218130347569574 | erot = 0.559900543320399 | epot = -15.3955449259083 | etot = -14.6175140350184 +204000 ekin = 0.221292667473328 | erot = 0.553904074219812 | epot = -15.3927107767163 | etot = -14.6175140350232 +205000 ekin = 0.225376258610291 | erot = 0.546565915590092 | epot = -15.3894562092301 | etot = -14.6175140350297 +206000 ekin = 0.230354397528691 | erot = 0.537773288685112 | epot = -15.3856417212522 | etot = -14.6175140350384 +207000 ekin = 0.236165428414371 | erot = 0.527418806931585 | epot = -15.3810982703949 | etot = -14.617514035049 +208000 ekin = 0.242703261860097 | erot = 0.515412077176746 | epot = -15.3756293740978 | etot = -14.617514035061 +209000 ekin = 0.249814382549771 | erot = 0.501693407692903 | epot = -15.3690218253159 | etot = -14.6175140350732 +210000 ekin = 0.257301864855487 | erot = 0.486249049966596 | epot = -15.3610649499059 | etot = -14.6175140350838 +211000 ekin = 0.264935635394204 | erot = 0.469126912721243 | epot = -15.3515765832063 | etot = -14.6175140350909 +212000 ekin = 0.272467183646431 | erot = 0.450451153648371 | epot = -15.3404323723875 | etot = -14.6175140350927 +213000 ekin = 0.279646306736912 | erot = 0.430433702677772 | epot = -15.3275940445023 | etot = -14.6175140350876 +214000 ekin = 0.286237611276899 | erot = 0.409381288017331 | epot = -15.3131329343688 | etot = -14.6175140350746 +215000 ekin = 0.29203464387293 | erot = 0.387696263733711 | epot = -15.29724494266 | etot = -14.6175140350534 +216000 ekin = 0.296870258153004 | erot = 0.365870567410591 | epot = -15.2802548605881 | etot = -14.6175140350245 +217000 ekin = 0.300622666325324 | erot = 0.344472695101547 | epot = -15.2626093964159 | etot = -14.617514034989 +218000 ekin = 0.303217269541564 | erot = 0.324128407396835 | epot = -15.244859711887 | etot = -14.6175140349486 +219000 ekin = 0.30462484391226 | erot = 0.305496496150474 | epot = -15.2276353749682 | etot = -14.6175140349055 +220000 ekin = 0.304856982074418 | erot = 0.289241221674229 | epot = -15.2116122386105 | etot = -14.6175140348619 +221000 ekin = 0.303959749544728 | erot = 0.276003133760616 | epot = -15.1974769181253 | etot = -14.61751403482 +222000 ekin = 0.302006434071345 | erot = 0.266369862263779 | epot = -15.1858903311172 | etot = -14.6175140347821 +223000 ekin = 0.299090105491099 | erot = 0.260848208952979 | epot = -15.1774523491944 | etot = -14.6175140347503 +224000 ekin = 0.295316503745815 | erot = 0.259838588555865 | epot = -15.172669127028 | etot = -14.6175140347263 +225000 ekin = 0.29079760031813 | erot = 0.263612591734547 | epot = -15.1719242267643 | etot = -14.6175140347116 +226000 ekin = 0.28564610323333 | erot = 0.272294318079248 | epot = -15.1754544560199 | etot = -14.6175140347074 +227000 ekin = 0.279971018689722 | erot = 0.285846075010758 | epot = -15.1833311284149 | etot = -14.6175140347144 +228000 ekin = 0.27387437472819 | erot = 0.304059069119049 | epot = -15.1954474785804 | etot = -14.6175140347332 +229000 ekin = 0.2674491741605 | erot = 0.326549807965654 | epot = -15.2115130168897 | etot = -14.6175140347636 +230000 ekin = 0.260778614119455 | erot = 0.352763004039831 | epot = -15.2310556529641 | etot = -14.6175140348048 +231000 ekin = 0.253936564977397 | erot = 0.381981763344761 | epot = -15.2534323631777 | etot = -14.6175140348555 +232000 ekin = 0.246989230842658 | erot = 0.413345683736738 | epot = -15.2778489494936 | etot = -14.6175140349142 +233000 ekin = 0.239997814735998 | erot = 0.445877135783837 | epot = -15.3033889854983 | etot = -14.6175140349784 +234000 ekin = 0.233021891669953 | erot = 0.478515439398998 | epot = -15.3290513661143 | etot = -14.6175140350454 +235000 ekin = 0.226123071286445 | erot = 0.510157919201484 | epot = -15.3537950255997 | etot = -14.6175140351118 +236000 ekin = 0.21936843695277 | erot = 0.539706010633891 | epot = -15.3765884827611 | etot = -14.6175140351745 +237000 ekin = 0.212833212708602 | erot = 0.566113832023262 | epot = -15.3964610799619 | etot = -14.61751403523 +238000 ekin = 0.206602165162865 | erot = 0.588436180449287 | epot = -15.4125523808878 | etot = -14.6175140352757 +239000 ekin = 0.200769360307748 | erot = 0.605872583258365 | epot = -15.4241559788754 | etot = -14.6175140353093 +240000 ekin = 0.195436190928625 | erot = 0.61780345837781 | epot = -15.4307536846357 | etot = -14.6175140353293 +241000 ekin = 0.190707920284743 | erot = 0.623817360380854 | epot = -15.4320393160006 | etot = -14.617514035335 +242000 ekin = 0.186689132524135 | erot = 0.623726737659666 | epot = -15.4279299055104 | etot = -14.6175140353266 +243000 ekin = 0.183478880874969 | erot = 0.617571857376273 | epot = -15.4185647735561 | etot = -14.6175140353049 +244000 ekin = 0.181166166760206 | erot = 0.605612923712308 | epot = -15.4042931257437 | etot = -14.6175140352712 +245000 ekin = 0.179826690516145 | erot = 0.588311983397642 | epot = -15.3856527091413 | etot = -14.6175140352275 +246000 ekin = 0.179521473345086 | erot = 0.566306329739288 | epot = -15.3633418382601 | etot = -14.6175140351758 +247000 ekin = 0.180297726609514 | erot = 0.540375528723551 | epot = -15.3381872904514 | etot = -14.6175140351183 +248000 ekin = 0.182192022181392 | erot = 0.511404282991666 | epot = -15.3111103402302 | etot = -14.6175140350572 +249000 ekin = 0.185235475059313 | erot = 0.480343275337858 | epot = -15.2830927853916 | etot = -14.6175140349945 +250000 ekin = 0.189460324578832 | erot = 0.448169956262064 | epot = -15.255144315773 | etot = -14.6175140349321 +251000 ekin = 0.19490702001237 | erot = 0.415851007132868 | epot = -15.228272062017 | etot = -14.6175140348717 +252000 ekin = 0.201630699423836 | erot = 0.384307951122289 | epot = -15.2034526853611 | etot = -14.617514034815 +253000 ekin = 0.209705815256177 | erot = 0.354387113740113 | epot = -15.1816069637594 | etot = -14.6175140347631 +254000 ekin = 0.219227629547432 | erot = 0.326834860919775 | epot = -15.1635765251848 | etot = -14.6175140347176 +255000 ekin = 0.230309407957432 | erot = 0.302278768995733 | epot = -15.1501022116327 | etot = -14.6175140346795 +256000 ekin = 0.243074422922267 | erot = 0.281215109558701 | epot = -15.141803567131 | etot = -14.61751403465 +257000 ekin = 0.257642364630153 | erot = 0.264002762946067 | epot = -15.1391591622066 | etot = -14.6175140346304 +258000 ekin = 0.274110461104108 | erot = 0.250863404057697 | epot = -15.1424878997833 | etot = -14.6175140346215 +259000 ekin = 0.292530483429775 | erot = 0.241887528333024 | epot = -15.1519320463872 | etot = -14.6175140346244 +260000 ekin = 0.312883750215128 | erot = 0.237045600991386 | epot = -15.1674433858462 | etot = -14.6175140346397 +261000 ekin = 0.335057071666333 | erot = 0.236203324625284 | epot = -15.1887744309592 | etot = -14.6175140346676 +262000 ekin = 0.358823075933473 | erot = 0.239139750884213 | epot = -15.2154768615253 | etot = -14.6175140347076 +263000 ekin = 0.383828346058996 | erot = 0.245566753569572 | epot = -15.2469091343872 | etot = -14.6175140347587 +264000 ekin = 0.409592161639947 | erot = 0.255148290958814 | epot = -15.2822544874178 | etot = -14.6175140348191 +265000 ekin = 0.435517425640964 | erot = 0.267517972446782 | epot = -15.3205494329741 | etot = -14.6175140348864 +266000 ekin = 0.460913759434661 | erot = 0.282293742227942 | epot = -15.3607215366204 | etot = -14.6175140349578 +267000 ekin = 0.485031075313793 | erot = 0.299088986461059 | epot = -15.4016340968052 | etot = -14.6175140350303 +268000 ekin = 0.50710051747368 | erot = 0.317519986656956 | epot = -15.4421345392314 | etot = -14.6175140351007 +269000 ekin = 0.526378761163555 | erot = 0.33721025800327 | epot = -15.4811030543329 | etot = -14.6175140351661 +270000 ekin = 0.542191399557166 | erot = 0.357792786170323 | epot = -15.5174982209515 | etot = -14.617514035224 +271000 ekin = 0.553971501275297 | erot = 0.378911394713051 | epot = -15.5503969312606 | etot = -14.6175140352722 +272000 ekin = 0.561290243476884 | erot = 0.400222387433604 | epot = -15.5790266662199 | etot = -14.6175140353094 +273000 ekin = 0.563877614617889 | erot = 0.421397250043755 | epot = -15.6027888999963 | etot = -14.6175140353346 +274000 ekin = 0.561632338447609 | erot = 0.442126671655328 | epot = -15.6212730454506 | etot = -14.6175140353477 +275000 ekin = 0.554621238224436 | erot = 0.462125606775396 | epot = -15.6342608803486 | etot = -14.6175140353487 +276000 ekin = 0.543069132887187 | erot = 0.481138682331962 | epot = -15.6417218505579 | etot = -14.6175140353387 +277000 ekin = 0.527340979965694 | erot = 0.498945052082853 | epot = -15.6438000673675 | etot = -14.6175140353189 +278000 ekin = 0.507918337217276 | erot = 0.515361832413196 | epot = -15.6407942049214 | etot = -14.617514035291 +279000 ekin = 0.485372319601914 | erot = 0.530245473601771 | epot = -15.6331318284601 | etot = -14.6175140352564 +280000 ekin = 0.46033511650651 | erot = 0.543490744711146 | epot = -15.6213398964351 | etot = -14.6175140352175 +281000 ekin = 0.433471859960453 | erot = 0.555027349456868 | epot = -15.6060132445935 | etot = -14.6175140351761 +282000 ekin = 0.405454262480505 | erot = 0.564814480007104 | epot = -15.5877827776223 | etot = -14.6175140351347 +283000 ekin = 0.376937038993415 | erot = 0.572833827993335 | epot = -15.5672849020813 | etot = -14.6175140350945 +284000 ekin = 0.348537747962441 | erot = 0.579081711931139 | epot = -15.5451334949501 | etot = -14.6175140350565 +285000 ekin = 0.320820372083179 | erot = 0.583561068647143 | epot = -15.5218954757531 | etot = -14.6175140350227 +286000 ekin = 0.294282726921465 | erot = 0.586274110946605 | epot = -15.4980708728619 | etot = -14.6175140349939 +287000 ekin = 0.269347634013372 | erot = 0.587216475910704 | epot = -15.4740781448946 | etot = -14.6175140349706 +288000 ekin = 0.246357704467567 | erot = 0.586373659773396 | epot = -15.4502453991941 | etot = -14.6175140349531 +289000 ekin = 0.225573522145737 | erot = 0.583720426232575 | epot = -15.4268079833199 | etot = -14.6175140349416 +290000 ekin = 0.207174962818498 | erot = 0.579223657449698 | epot = -15.4039126552032 | etot = -14.617514034935 +291000 ekin = 0.191265313940317 | erot = 0.57284878086397 | epot = -15.3816281297368 | etot = -14.6175140349325 +292000 ekin = 0.177877757396561 | erot = 0.564569470033103 | epot = -15.3599612623625 | etot = -14.6175140349328 +293000 ekin = 0.166983649288562 | erot = 0.55437983768204 | epot = -15.3388775219052 | etot = -14.6175140349346 +294000 ekin = 0.158501898150816 | erot = 0.542307895558416 | epot = -15.3183238286456 | etot = -14.6175140349363 +295000 ekin = 0.152308641379775 | erot = 0.528428741575564 | epot = -15.2982514178919 | etot = -14.6175140349366 +296000 ekin = 0.14824639013426 | erot = 0.512875830575376 | epot = -15.2786362556441 | etot = -14.6175140349344 +297000 ekin = 0.146131889948848 | erot = 0.49584883363365 | epot = -15.2594947585117 | etot = -14.6175140349292 +298000 ekin = 0.145762142540934 | erot = 0.47761697934363 | epot = -15.2408931568053 | etot = -14.6175140349207 +299000 ekin = 0.146918339842692 | erot = 0.458517327974144 | epot = -15.2229497027261 | etot = -14.6175140349093 +300000 ekin = 0.149367830718069 | erot = 0.438948042711649 | epot = -15.2058299083254 | etot = -14.6175140348957 +301000 ekin = 0.152864610234033 | erot = 0.419357266833102 | epot = -15.1897359119478 | etot = -14.6175140348807 +302000 ekin = 0.157149122640169 | erot = 0.400228590597444 | epot = -15.1748917481033 | etot = -14.6175140348656 +303000 ekin = 0.161948347719032 | erot = 0.382064246006851 | epot = -15.1615266285773 | etot = -14.6175140348514 +304000 ekin = 0.166977167327436 | erot = 0.365367110078575 | epot = -15.1498583122451 | etot = -14.6175140348391 +305000 ekin = 0.171941885875871 | erot = 0.350622387001196 | epot = -15.1400783077067 | etot = -14.6175140348296 +306000 ekin = 0.176546522696863 | erot = 0.338279561363742 | epot = -15.1323401188838 | etot = -14.6175140348232 +307000 ekin = 0.180502080572192 | erot = 0.32873493509135 | epot = -15.126751050484 | etot = -14.6175140348205 +308000 ekin = 0.183539117579248 | erot = 0.322315068517915 | epot = -15.1233682209185 | etot = -14.6175140348213 +309000 ekin = 0.18542258916881 | erot = 0.31926113518031 | epot = -15.1221977591748 | etot = -14.6175140348257 +310000 ekin = 0.185968382525478 | erot = 0.319714556777655 | epot = -15.1231969741364 | etot = -14.6175140348332 +311000 ekin = 0.185060444471749 | erot = 0.323704474532897 | epot = -15.1262789538482 | etot = -14.6175140348435 +312000 ekin = 0.182667055699898 | erot = 0.331137883754702 | epot = -15.1313189743107 | etot = -14.6175140348561 +313000 ekin = 0.178854671448117 | erot = 0.341793554574368 | epot = -15.1381622608928 | etot = -14.6175140348703 +314000 ekin = 0.173797674113305 | erot = 0.355321045101964 | epot = -15.1466327541009 | etot = -14.6175140348857 +315000 ekin = 0.167782440685989 | erot = 0.371246117950244 | epot = -15.1565425935376 | etot = -14.6175140349013 +316000 ekin = 0.161204347699333 | erot = 0.388983636698412 | epot = -15.1677020193144 | etot = -14.6175140349166 +317000 ekin = 0.154556738722997 | erot = 0.407858516721222 | epot = -15.179929290375 | etot = -14.6175140349308 +318000 ekin = 0.148411457828014 | erot = 0.427134549771526 | epot = -15.1930600425429 | etot = -14.6175140349434 +319000 ekin = 0.143391260343274 | erot = 0.446049980956587 | epot = -15.2069552762535 | etot = -14.6175140349536 +320000 ekin = 0.140135163879389 | erot = 0.463857713006731 | epot = -15.2215069118477 | etot = -14.6175140349616 +321000 ekin = 0.13925849683082 | erot = 0.47986711734359 | epot = -15.2366396491416 | etot = -14.6175140349672 +322000 ekin = 0.141309963686786 | erot = 0.493483840953745 | epot = -15.2523078396115 | etot = -14.617514034971 +323000 ekin = 0.146728465402049 | erot = 0.504243890594766 | epot = -15.2684863909708 | etot = -14.617514034974 +324000 ekin = 0.155802740978474 | erot = 0.511838753068047 | epot = -15.2851555290241 | etot = -14.6175140349776 +325000 ekin = 0.168637192339758 | erot = 0.516129344219392 | epot = -15.3022805715425 | etot = -14.6175140349833 +326000 ekin = 0.185127492740937 | erot = 0.517147991936341 | epot = -15.3197895196698 | etot = -14.6175140349925 +327000 ekin = 0.204949583925474 | erot = 0.515089155111526 | epot = -15.3375527740431 | etot = -14.6175140350061 +328000 ekin = 0.227565145376632 | erot = 0.510290835144293 | epot = -15.3553700155453 | etot = -14.6175140350243 +329000 ekin = 0.252245305622037 | erot = 0.503209396460715 | epot = -15.372968737129 | etot = -14.6175140350463 +330000 ekin = 0.278112223739082 | erot = 0.494390678506977 | epot = -15.3900169373163 | etot = -14.6175140350702 +331000 ekin = 0.304195517645115 | erot = 0.484439927614521 | epot = -15.4061494803532 | etot = -14.6175140350935 +332000 ekin = 0.329497983392802 | erot = 0.473992405219011 | epot = -15.4210044237255 | etot = -14.6175140351136 +333000 ekin = 0.353063353198636 | erot = 0.463685785195801 | epot = -15.4342631735224 | etot = -14.617514035128 +334000 ekin = 0.374038491016654 | erot = 0.454134842083192 | epot = -15.4456873682344 | etot = -14.6175140351345 +335000 ekin = 0.391723520500355 | erot = 0.445908562625392 | epot = -15.4551461182584 | etot = -14.6175140351326 +336000 ekin = 0.405605581598612 | erot = 0.439509690040415 | epot = -15.4626293067615 | etot = -14.6175140351225 +337000 ekin = 0.415374601838216 | erot = 0.435356764652285 | epot = -15.4682454015957 | etot = -14.6175140351052 +338000 ekin = 0.42092199701013 | erot = 0.433768862195237 | epot = -15.4722048942883 | etot = -14.6175140350829 +339000 ekin = 0.422325110447523 | erot = 0.434953376211998 | epot = -15.4747925217174 | etot = -14.6175140350579 +340000 ekin = 0.419821259880453 | erot = 0.438997304560007 | epot = -15.4763325994732 | etot = -14.6175140350327 +341000 ekin = 0.413775534581149 | erot = 0.445862573585633 | epot = -15.4771521431765 | etot = -14.6175140350097 +342000 ekin = 0.404646174020848 | erot = 0.455385967573857 | epot = -15.4775461765857 | etot = -14.617514034991 +343000 ekin = 0.39295070583281 | erot = 0.467284215126884 | epot = -15.4777489559374 | etot = -14.6175140349777 +344000 ekin = 0.379235231728883 | erot = 0.481164689425934 | epot = -15.4779139561254 | etot = -14.6175140349706 +345000 ekin = 0.364048459933153 | erot = 0.496541967294177 | epot = -15.4781044621969 | etot = -14.6175140349695 +346000 ekin = 0.347921358320316 | erot = 0.512860132815006 | epot = -15.478295526109 | etot = -14.6175140349737 +347000 ekin = 0.331352665808126 | erot = 0.529520204053122 | epot = -15.4783869048429 | etot = -14.6175140349817 +348000 ekin = 0.314799955036566 | erot = 0.545911447469168 | epot = -15.4782254374972 | etot = -14.6175140349915 +349000 ekin = 0.298675493175281 | erot = 0.561444708834092 | epot = -15.4776342370104 | etot = -14.6175140350011 +350000 ekin = 0.283345815520869 | erot = 0.575585348315993 | epot = -15.4764451988451 | etot = -14.6175140350083 +351000 ekin = 0.269133730327523 | erot = 0.587883045339117 | epot = -15.474530810678 | etot = -14.6175140350114 +352000 ekin = 0.256321431305203 | erot = 0.597995738138039 | epot = -15.4718312044524 | etot = -14.6175140350092 +353000 ekin = 0.24515350965437 | erot = 0.605705335206206 | epot = -15.4683728798616 | etot = -14.617514035001 +354000 ekin = 0.235838910986168 | erot = 0.610923562934476 | epot = -15.4642765089078 | etot = -14.6175140349872 +355000 ekin = 0.228551231300269 | erot = 0.613687305425456 | epot = -15.4597525716945 | etot = -14.6175140349688 +356000 ekin = 0.223427131306842 | erot = 0.61414390282459 | epot = -15.4550850690789 | etot = -14.6175140349475 +357000 ekin = 0.220563006917694 | erot = 0.612527933401747 | epot = -15.4506049752447 | etot = -14.6175140349253 +358000 ekin = 0.22001033319751 | erot = 0.60913185554411 | epot = -15.4466562236463 | etot = -14.6175140349046 +359000 ekin = 0.221770268739896 | erot = 0.604273418957587 | epot = -15.4435577225855 | etot = -14.617514034888 +360000 ekin = 0.225788163653238 | erot = 0.598262925571301 | epot = -15.4415651241022 | etot = -14.6175140348777 +361000 ekin = 0.231948578437327 | erot = 0.591373251984918 | epot = -15.4408358652977 | etot = -14.6175140348754 +362000 ekin = 0.240071331017989 | erot = 0.583815109039703 | epot = -15.4414004749403 | etot = -14.6175140348826 +363000 ekin = 0.249908988057725 | erot = 0.5757194066129 | epot = -15.4431424295705 | etot = -14.6175140348999 +364000 ekin = 0.261146140581906 | erot = 0.567127906486804 | epot = -15.445788081996 | etot = -14.6175140349273 +365000 ekin = 0.273400773645715 | erot = 0.55799265360587 | epot = -15.4489074622158 | etot = -14.6175140349642 +366000 ekin = 0.286228056503678 | erot = 0.548184015759183 | epot = -15.4519261072721 | etot = -14.6175140350092 +367000 ekin = 0.299126926925909 | erot = 0.537506547612528 | epot = -15.454147509599 | etot = -14.6175140350606 +368000 ekin = 0.311549892638302 | erot = 0.525721330953642 | epot = -15.4547852587076 | etot = -14.6175140351156 +369000 ekin = 0.32291649334207 | erot = 0.512572942756027 | epot = -15.4530034712696 | etot = -14.6175140351715 +370000 ekin = 0.332630833323927 | erot = 0.497818805483382 | epot = -15.4479636740324 | etot = -14.6175140352251 +371000 ekin = 0.340103492446064 | erot = 0.481258447418256 | epot = -15.4388759751374 | etot = -14.617514035273 +372000 ekin = 0.344777943663672 | erot = 0.462760223985855 | epot = -15.4250522029614 | etot = -14.6175140353119 +373000 ekin = 0.346161332161602 | erot = 0.442283380419715 | epot = -15.4059587479198 | etot = -14.6175140353385 +374000 ekin = 0.343859062980226 | erot = 0.419893962768359 | epot = -15.3812670610984 | etot = -14.6175140353498 +375000 ekin = 0.337612023151089 | erot = 0.395773904237503 | epot = -15.3508999627316 | etot = -14.617514035343 +376000 ekin = 0.327334336193297 | erot = 0.370223433837585 | epot = -15.3150718053467 | etot = -14.6175140353159 +377000 ekin = 0.31314826371265 | erot = 0.343657545338067 | epot = -15.2743198443178 | etot = -14.6175140352671 +378000 ekin = 0.295411338277465 | erot = 0.316597454538877 | epot = -15.2295228280127 | etot = -14.6175140351964 +379000 ekin = 0.274729408510311 | erot = 0.289657740940239 | epot = -15.1819011845556 | etot = -14.6175140351051 +380000 ekin = 0.251948675267255 | erot = 0.263529414055484 | epot = -15.1329921243191 | etot = -14.6175140349963 +381000 ekin = 0.228120837035106 | erot = 0.238958749468258 | epot = -15.0845936213795 | etot = -14.6175140348762 +382000 ekin = 0.204438854506711 | erot = 0.21672127051921 | epot = -15.0386741597778 | etot = -14.6175140347519 +383000 ekin = 0.182146263755408 | erot = 0.197591880984099 | epot = -14.9972521793719 | etot = -14.6175140346324 +384000 ekin = 0.162429780679591 | erot = 0.182311896923862 | epot = -14.9622557121303 | etot = -14.6175140345269 +385000 ekin = 0.14631062212392 | erot = 0.171555128910903 | epot = -14.9353797854787 | etot = -14.6175140344438 +386000 ekin = 0.134552389652504 | erot = 0.165895597224072 | epot = -14.9179620212652 | etot = -14.6175140343886 +387000 ekin = 0.127600986328474 | erot = 0.165779213533691 | epot = -14.9108942342261 | etot = -14.6175140343639 +388000 ekin = 0.125565151523057 | erot = 0.171500950984465 | epot = -14.9145801368767 | etot = -14.6175140343691 +389000 ekin = 0.128237001096924 | erot = 0.183188026636153 | epot = -14.9289390621345 | etot = -14.6175140344014 +390000 ekin = 0.135143637923019 | erot = 0.200788930663243 | epot = -14.953446603043 | etot = -14.6175140344567 +391000 ekin = 0.145616156499687 | erot = 0.224068074688667 | epot = -14.9871982657189 | etot = -14.6175140345306 +392000 ekin = 0.158862235246419 | erot = 0.252606362172197 | epot = -15.028982632037 | etot = -14.6175140346184 +393000 ekin = 0.174032087603182 | erot = 0.285808726840173 | epot = -15.0773548491589 | etot = -14.6175140347155 +394000 ekin = 0.190272707003279 | erot = 0.32292010751355 | epot = -15.130706849335 | etot = -14.6175140348181 +395000 ekin = 0.206769905101682 | erot = 0.363051013228993 | epot = -15.1873349532528 | etot = -14.6175140349222 +396000 ekin = 0.222780272469837 | erot = 0.405212687948367 | epot = -15.2455069954416 | etot = -14.6175140350234 +397000 ekin = 0.237655698718666 | erot = 0.448360183483368 | epot = -15.3035299173201 | etot = -14.6175140351181 +398000 ekin = 0.250862154069819 | erot = 0.491439914330298 | epot = -15.3598161036023 | etot = -14.6175140352022 +399000 ekin = 0.261993055953367 | erot = 0.533437059171161 | epot = -15.4129441503973 | etot = -14.6175140352727 +400000 ekin = 0.27077655050685 | erot = 0.573417887950022 | epot = -15.4617084737844 | etot = -14.6175140353276 +401000 ekin = 0.277075831015552 | erot = 0.610562842824378 | epot = -15.505152709206 | etot = -14.6175140353661 +402000 ekin = 0.280882158891387 | erot = 0.644187798759806 | epot = -15.5425839930396 | etot = -14.6175140353885 +403000 ekin = 0.282301228578668 | erot = 0.673752968642337 | epot = -15.5735682326172 | etot = -14.6175140353962 +404000 ekin = 0.281534519811851 | erot = 0.698860907482421 | epot = -15.5979094626856 | etot = -14.6175140353913 +405000 ekin = 0.278857975736577 | erot = 0.719246574878491 | epot = -15.6156185859914 | etot = -14.6175140353763 +406000 ekin = 0.27460055575904 | erot = 0.734763157396981 | epot = -15.6268777485092 | etot = -14.6175140353531 +407000 ekin = 0.269124923358191 | erot = 0.745367259285135 | epot = -15.632006217967 | etot = -14.6175140353237 +408000 ekin = 0.262811853165513 | erot = 0.75110627666519 | epot = -15.6314321651198 | etot = -14.6175140352891 +409000 ekin = 0.256049112192014 | erot = 0.752109968276038 | epot = -15.6256731157183 | etot = -14.6175140352503 +410000 ekin = 0.249224269809724 | erot = 0.748584332259421 | epot = -15.6153226372766 | etot = -14.6175140352074 +411000 ekin = 0.242720888553515 | erot = 0.74080910391814 | epot = -15.6010440276324 | etot = -14.6175140351607 +412000 ekin = 0.236916379506249 | erot = 0.729136085380527 | epot = -15.5835664999973 | etot = -14.6175140351105 +413000 ekin = 0.232179735243875 | erot = 0.713985498456682 | epot = -15.5636792687578 | etot = -14.6175140350572 +414000 ekin = 0.228867632642529 | erot = 0.695838652585608 | epot = -15.5422203202303 | etot = -14.6175140350022 +415000 ekin = 0.227317772308198 | erot = 0.675225695396014 | epot = -15.5200575026511 | etot = -14.6175140349469 +416000 ekin = 0.227838940778005 | erot = 0.65270826110506 | epot = -15.4980612367768 | etot = -14.6175140348937 +417000 ekin = 0.23069797086734 | erot = 0.628857925336074 | epot = -15.4770699310485 | etot = -14.6175140348451 +418000 ekin = 0.236104416121177 | erot = 0.604232291329939 | epot = -15.4578507422545 | etot = -14.6175140348034 +419000 ekin = 0.244194252200936 | erot = 0.579351108945467 | epot = -15.4410593959176 | etot = -14.6175140347712 +420000 ekin = 0.255014214169025 | erot = 0.554674986841681 | epot = -15.427203235761 | etot = -14.6175140347503 +421000 ekin = 0.268508458340867 | erot = 0.530589008737006 | epot = -15.4166115018197 | etot = -14.6175140347419 +422000 ekin = 0.284509119561056 | erot = 0.507392982381358 | epot = -15.4094161366888 | etot = -14.6175140347464 +423000 ekin = 0.302732060427453 | erot = 0.485299248119848 | epot = -15.4055453433108 | etot = -14.6175140347635 +424000 ekin = 0.322778728051846 | erot = 0.464438075671392 | epot = -15.4047308385151 | etot = -14.6175140347918 +425000 ekin = 0.344144594922978 | erot = 0.444869796713037 | epot = -15.4065284264654 | etot = -14.6175140348294 +426000 ekin = 0.366234204300236 | erot = 0.426602052984558 | epot = -15.4103502921584 | etot = -14.6175140348736 +427000 ekin = 0.388382398339839 | erot = 0.409609962240785 | epot = -15.4155063955021 | etot = -14.6175140349215 +428000 ekin = 0.409880900047347 | erot = 0.393856678092514 | epot = -15.4212516131098 | etot = -14.61751403497 +429000 ekin = 0.430009061106081 | erot = 0.379311788382045 | epot = -15.4268348845042 | etot = -14.617514035016 +430000 ekin = 0.448067283635938 | erot = 0.365965282400769 | epot = -15.4315466010937 | etot = -14.617514035057 +431000 ekin = 0.463411378722709 | erot = 0.353835411175237 | epot = -15.4347608249887 | etot = -14.6175140350907 +432000 ekin = 0.47548594153415 | erot = 0.342969616703567 | epot = -15.4359695933534 | etot = -14.6175140351157 +433000 ekin = 0.483854704019995 | erot = 0.333438714396017 | epot = -15.4348074535468 | etot = -14.6175140351308 +434000 ekin = 0.488225698517989 | erot = 0.325325491781988 | epot = -15.4310652254358 | etot = -14.6175140351358 +435000 ekin = 0.488469615216989 | erot = 0.318709988965469 | epot = -15.4246936393136 | etot = -14.6175140351312 +436000 ekin = 0.48462910079659 | erot = 0.313653867974335 | epot = -15.4157970038886 | etot = -14.6175140351176 +437000 ekin = 0.476917712283315 | erot = 0.310186654190433 | epot = -15.4046184015705 | etot = -14.6175140350967 +438000 ekin = 0.465707830234525 | erot = 0.308296241622533 | epot = -15.3915181069269 | etot = -14.6175140350699 +439000 ekin = 0.451507536799582 | erot = 0.307925153770196 | epot = -15.376946725609 | etot = -14.6175140350392 +440000 ekin = 0.434927659012326 | erot = 0.308973010492473 | epot = -15.3614147045113 | etot = -14.6175140350065 +441000 ekin = 0.416641657348227 | erot = 0.311304747383323 | epot = -15.3454604397054 | etot = -14.6175140349739 +442000 ekin = 0.397341542599983 | erot = 0.3147626187362 | epot = -15.3296181962795 | etot = -14.6175140349433 +443000 ekin = 0.377694362714098 | erot = 0.319179725729427 | epot = -15.3143881233596 | etot = -14.6175140349161 +444000 ekin = 0.358304425135514 | erot = 0.324393298190365 | epot = -15.3002117582193 | etot = -14.6175140348935 +445000 ekin = 0.339684383333994 | erot = 0.330254911560057 | epot = -15.2874533297702 | etot = -14.6175140348761 +446000 ekin = 0.322237701350787 | erot = 0.336636009508874 | epot = -15.276387745724 | etot = -14.6175140348643 +447000 ekin = 0.306253086582787 | erot = 0.343428242758822 | epot = -15.2671953641996 | etot = -14.617514034858 +448000 ekin = 0.291909091343146 | erot = 0.350538602021414 | epot = -15.2599617282214 | etot = -14.6175140348569 +449000 ekin = 0.279285717663623 | erot = 0.35788026308961 | epot = -15.2546800156141 | etot = -14.6175140348608 +450000 ekin = 0.268379332693062 | erot = 0.365360767817965 | epot = -15.2512541353807 | etot = -14.6175140348697 +451000 ekin = 0.259117719162389 | erot = 0.372869677561009 | epot = -15.2495014316067 | etot = -14.6175140348833 +452000 ekin = 0.251373384973236 | erot = 0.380268095671436 | epot = -15.2491555155464 | etot = -14.6175140349017 +453000 ekin = 0.244974824127414 | erot = 0.387382402365197 | epot = -15.249871261417 | etot = -14.6175140349243 +454000 ekin = 0.239716691076083 | erot = 0.39400413186188 | epot = -15.2512348578882 | etot = -14.6175140349502 +455000 ekin = 0.235370413814051 | erot = 0.399897145642462 | epot = -15.2527815944342 | etot = -14.6175140349777 +456000 ekin = 0.231696513790449 | erot = 0.40481218842498 | epot = -15.2540227372201 | etot = -14.6175140350047 +457000 ekin = 0.228459014431981 | erot = 0.40850770951526 | epot = -15.2544807589758 | etot = -14.6175140350286 +458000 ekin = 0.225441196082345 | erot = 0.410774705624049 | epot = -15.2537299367533 | etot = -14.6175140350469 +459000 ekin = 0.222461018940529 | erot = 0.411462514811891 | epot = -15.2514375688097 | etot = -14.6175140350572 +460000 ekin = 0.219384094438522 | erot = 0.410502136529 | epot = -15.2474002660254 | etot = -14.6175140350579 +461000 ekin = 0.216132245240083 | erot = 0.40792384413244 | epot = -15.2415701244207 | etot = -14.6175140350482 +462000 ekin = 0.212686361973293 | erot = 0.403866554423589 | epot = -15.2340669514251 | etot = -14.6175140350283 +463000 ekin = 0.209083218482802 | erot = 0.398577486489706 | epot = -15.2251747399718 | etot = -14.6175140349993 +464000 ekin = 0.205406888263705 | erot = 0.392401883856904 | epot = -15.2153228070839 | etot = -14.6175140349633 +465000 ekin = 0.201776197881055 | erot = 0.385763783461981 | epot = -15.205054016266 | etot = -14.617514034923 +466000 ekin = 0.198330130961163 | erot = 0.379139817336875 | epot = -15.1949839831792 | etot = -14.6175140348812 +467000 ekin = 0.195213224017084 | erot = 0.373028711257248 | epot = -15.1857559701149 | etot = -14.6175140348406 +468000 ekin = 0.192562810062079 | erot = 0.367919448414624 | epot = -15.1779962932805 | etot = -14.6175140348038 +469000 ekin = 0.190499545154634 | erot = 0.364261004085315 | epot = -15.1722745840127 | etot = -14.6175140347728 +470000 ekin = 0.189122086032537 | erot = 0.362436180586744 | epot = -15.1690723013681 | etot = -14.6175140347488 +471000 ekin = 0.188506156938585 | erot = 0.362741456207124 | epot = -15.1687616478783 | etot = -14.6175140347325 +472000 ekin = 0.188707621222025 | erot = 0.365373993438314 | epot = -15.1715956493842 | etot = -14.6175140347239 +473000 ekin = 0.189768618621823 | erot = 0.370426120543997 | epot = -15.1777087738881 | etot = -14.6175140347222 +474000 ekin = 0.191725397341228 | erot = 0.377886798112909 | epot = -15.1871262301805 | etot = -14.6175140347264 +475000 ekin = 0.194616213070748 | erot = 0.387648901412907 | epot = -15.1997791492191 | etot = -14.6175140347355 +476000 ekin = 0.19848763616064 | erot = 0.39952067815615 | epot = -15.2155223490651 | etot = -14.6175140347483 +477000 ekin = 0.203397790429832 | erot = 0.413239540255182 | epot = -15.2341513654491 | etot = -14.6175140347641 +478000 ekin = 0.209415519783212 | erot = 0.428486466927375 | epot = -15.2554160214929 | etot = -14.6175140347823 +479000 ekin = 0.216615156594683 | erot = 0.444899686772466 | epot = -15.2790288781699 | etot = -14.6175140348028 +480000 ekin = 0.225067223157677 | erot = 0.462086880018489 | epot = -15.3046681380017 | etot = -14.6175140348255 +481000 ekin = 0.234826185147703 | erot = 0.479635803739713 | epot = -15.3319760237384 | etot = -14.617514034851 +482000 ekin = 0.245916939355107 | erot = 0.497123799838186 | epot = -15.3605547740726 | etot = -14.6175140348793 +483000 ekin = 0.258322039580648 | erot = 0.514126984881418 | epot = -15.3899630593725 | etot = -14.6175140349104 +484000 ekin = 0.27197166705463 | erot = 0.530229960568927 | epot = -15.4197156625676 | etot = -14.6175140349441 +485000 ekin = 0.286738030809397 | erot = 0.545036619609846 | epot = -15.4492886853987 | etot = -14.6175140349795 +486000 ekin = 0.302435294441744 | erot = 0.55818212519067 | epot = -15.4781314546478 | etot = -14.6175140350154 +487000 ekin = 0.31882536985775 | erot = 0.569345540302742 | epot = -15.5056849452109 | etot = -14.6175140350504 +488000 ekin = 0.33562912085568 | erot = 0.578262027782569 | epot = -15.531405183721 | etot = -14.6175140350828 +489000 ekin = 0.352541803824768 | erot = 0.584733173542191 | epot = -15.5547890124778 | etot = -14.6175140351108 +490000 ekin = 0.369251041132819 | erot = 0.588633902375943 | epot = -15.575398978642 | etot = -14.6175140351332 +491000 ekin = 0.38545533994301 | erot = 0.589914693969638 | epot = -15.5928840690618 | etot = -14.6175140351491 +492000 ekin = 0.400881156477994 | erot = 0.588598334680196 | epot = -15.6069935263164 | etot = -14.6175140351582 +493000 ekin = 0.41529674637658 | erot = 0.584771169136983 | epot = -15.6175819506742 | etot = -14.6175140351607 +494000 ekin = 0.42852150310201 | erot = 0.578569614095072 | epot = -15.6246051523544 | etot = -14.6175140351573 +495000 ekin = 0.440430011857935 | erot = 0.570163426567811 | epot = -15.6281074735753 | etot = -14.6175140351496 +496000 ekin = 0.45095070631601 | erot = 0.559737766476832 | epot = -15.6282025079316 | etot = -14.6175140351387 +497000 ekin = 0.460059581797609 | erot = 0.547476355485017 | epot = -15.6250499724091 | etot = -14.6175140351264 +498000 ekin = 0.467769906491902 | erot = 0.533547985554597 | epot = -15.6188319271606 | etot = -14.6175140351141 +499000 ekin = 0.474119221072851 | erot = 0.51809827733209 | epot = -15.6097315335077 | etot = -14.6175140351027 +500000 ekin = 0.47915510663515 | erot = 0.501247978936972 | epot = -15.5979171206651 | etot = -14.617514035093 +501000 ekin = 0.482921233339145 | erot = 0.48309830408219 | epot = -15.5835335725062 | etot = -14.6175140350848 +502000 ekin = 0.485445093649468 | erot = 0.463742920559152 | epot = -15.5667020492864 | etot = -14.6175140350778 +503000 ekin = 0.486728599210218 | erot = 0.443285305605287 | epot = -15.5475279398865 | etot = -14.617514035071 +504000 ekin = 0.486742408088666 | erot = 0.421859374631512 | epot = -15.5261158177833 | etot = -14.6175140350632 +505000 ekin = 0.485424480828576 | erot = 0.399650657767878 | epot = -15.5025891736495 | etot = -14.617514035053 +506000 ekin = 0.482682973412862 | erot = 0.376914939267073 | epot = -15.4771119477192 | etot = -14.6175140350392 +507000 ekin = 0.478403198155678 | erot = 0.353991273960951 | epot = -15.4499085071374 | etot = -14.6175140350208 +508000 ekin = 0.472458052936543 | erot = 0.331306710133899 | epot = -15.4212787980677 | etot = -14.6175140349973 +509000 ekin = 0.464721062856492 | erot = 0.309370883447797 | epot = -15.3916059812731 | etot = -14.6175140349688 +510000 ekin = 0.455081004105159 | erot = 0.288759823578861 | epot = -15.3613548626198 | etot = -14.6175140349358 +511000 ekin = 0.443456979181393 | erot = 0.270089690707588 | epot = -15.3310607047887 | etot = -14.6175140348997 +512000 ekin = 0.42981284822046 | erot = 0.253982534898902 | epot = -15.3013094179813 | etot = -14.6175140348619 +513000 ekin = 0.414169942619743 | erot = 0.241027258547542 | epot = -15.2727112359918 | etot = -14.6175140348246 +514000 ekin = 0.396617122320061 | erot = 0.231739657368506 | epot = -15.2458708144779 | etot = -14.6175140347893 +515000 ekin = 0.377317407139222 | erot = 0.226525548757325 | epot = -15.2213569906545 | etot = -14.6175140347579 +516000 ekin = 0.356510629533878 | erot = 0.225650587239722 | epot = -15.1996752515054 | etot = -14.6175140347318 +517000 ekin = 0.334511811731657 | erot = 0.2292195098864 | epot = -15.1812453563299 | etot = -14.6175140347119 +518000 ekin = 0.311705249159968 | erot = 0.237166415926506 | epot = -15.1663856997852 | etot = -14.6175140346987 +519000 ekin = 0.288534562405324 | erot = 0.249256456193412 | epot = -15.1553050532911 | etot = -14.6175140346924 +520000 ekin = 0.265489234982117 | erot = 0.265098165450665 | epot = -15.1481014351253 | etot = -14.6175140346926 +521000 ekin = 0.243088358087376 | erot = 0.28416474515935 | epot = -15.1447671379453 | etot = -14.6175140346986 +522000 ekin = 0.221862437060409 | erot = 0.305821970139557 | epot = -15.1451984419098 | etot = -14.6175140347099 +523000 ekin = 0.202334169775844 | erot = 0.329360070796281 | epot = -15.1492082752976 | etot = -14.6175140347255 +524000 ekin = 0.18499909107587 | erot = 0.354026911469942 | epot = -15.1565400372904 | etot = -14.6175140347446 +525000 ekin = 0.170306912739125 | erot = 0.379059948770509 | epot = -15.1668808962761 | etot = -14.6175140347665 +526000 ekin = 0.158644243148338 | erot = 0.403715126924459 | epot = -15.1798734048633 | etot = -14.6175140347905 +527000 ekin = 0.150319367666652 | erot = 0.427291025811595 | epot = -15.1951244282948 | etot = -14.6175140348166 +528000 ekin = 0.145549592055536 | erot = 0.449147424932796 | epot = -15.2122110518326 | etot = -14.6175140348442 +529000 ekin = 0.144451603985221 | erot = 0.468718121850073 | epot = -15.2306837607087 | etot = -14.6175140348734 +530000 ekin = 0.14703526713895 | erot = 0.485518371010905 | epot = -15.2500676730542 | etot = -14.6175140349043 +531000 ekin = 0.153201203685084 | erot = 0.499147835496798 | epot = -15.2698630741185 | etot = -14.6175140349366 +532000 ekin = 0.162742448480689 | erot = 0.509290301682419 | epot = -15.2895467851334 | etot = -14.6175140349703 +533000 ekin = 0.175350354883052 | erot = 0.515711587206659 | epot = -15.3085759770945 | etot = -14.6175140350048 +534000 ekin = 0.190624856014791 | erot = 0.518257146630773 | epot = -15.3263960376849 | etot = -14.6175140350393 +535000 ekin = 0.2080884935382 | erot = 0.516850140105121 | epot = -15.342452668716 | etot = -14.6175140350727 +536000 ekin = 0.227204325844129 | erot = 0.511491240066285 | epot = -15.356209601014 | etot = -14.6175140351035 +537000 ekin = 0.247396768814447 | erot = 0.502260311074919 | epot = -15.3671711150196 | etot = -14.6175140351302 +538000 ekin = 0.268074342414832 | erot = 0.489319600962367 | epot = -15.374907978528 | etot = -14.6175140351508 +539000 ekin = 0.288653182934819 | erot = 0.472917679673217 | epot = -15.3790848977717 | etot = -14.6175140351637 +540000 ekin = 0.308579985827036 | erot = 0.453392904740712 | epot = -15.3794869257353 | etot = -14.6175140351676 +541000 ekin = 0.32735300819234 | erot = 0.431174973012169 | epot = -15.3760420163656 | etot = -14.6175140351611 +542000 ekin = 0.344539853507862 | erot = 0.406783142890278 | epot = -15.368837031542 | etot = -14.6175140351439 +543000 ekin = 0.359790986514659 | erot = 0.380819988065077 | epot = -15.3581250096959 | etot = -14.6175140351161 +544000 ekin = 0.372848263091261 | erot = 0.353960030673725 | epot = -15.3443223288437 | etot = -14.6175140350787 +545000 ekin = 0.383548167009949 | erot = 0.326933212483018 | epot = -15.3279954145262 | etot = -14.6175140350332 +546000 ekin = 0.391819867385597 | erot = 0.30050378423916 | epot = -15.3098376866063 | etot = -14.6175140349815 +547000 ekin = 0.397678590181961 | erot = 0.275445713888184 | epot = -15.2906383389964 | etot = -14.6175140349263 +548000 ekin = 0.401215088504123 | erot = 0.252516050367 | epot = -15.2712451737411 | etot = -14.6175140348699 +549000 ekin = 0.402582175511822 | erot = 0.232427794768509 | epot = -15.2525240050958 | etot = -14.6175140348155 +550000 ekin = 0.401979352686767 | erot = 0.215823740833757 | epot = -15.2353171282858 | etot = -14.6175140347652 +551000 ekin = 0.399636550192594 | erot = 0.203252510910356 | epot = -15.2204030958242 | etot = -14.6175140347213 +552000 ekin = 0.39579793483933 | erot = 0.19514771457426 | epot = -15.2084596840996 | etot = -14.617514034686 +553000 ekin = 0.390706676474511 | erot = 0.191810879117678 | epot = -15.2000315902533 | etot = -14.6175140346611 +554000 ekin = 0.384591526956334 | erot = 0.193398609454572 | epot = -15.1955041710586 | etot = -14.6175140346477 +555000 ekin = 0.37765606833088 | erot = 0.19991436289407 | epot = -15.1950844658717 | etot = -14.6175140346467 +556000 ekin = 0.370071512613894 | erot = 0.211205266307038 | epot = -15.1987908135787 | etot = -14.6175140346578 +557000 ekin = 0.361973939271072 | erot = 0.22696451510277 | epot = -15.2064524890543 | etot = -14.6175140346805 +558000 ekin = 0.353466765019157 | erot = 0.246739996101886 | epot = -15.2177207958342 | etot = -14.6175140347132 +559000 ekin = 0.344628961763677 | erot = 0.269949765670226 | epot = -15.2320927621875 | etot = -14.6175140347536 +560000 ekin = 0.335528980566657 | erot = 0.295904778795777 | epot = -15.2489477941611 | etot = -14.6175140347987 +561000 ekin = 0.326243446080443 | erot = 0.323838714908469 | epot = -15.2675961958334 | etot = -14.6175140348445 +562000 ekin = 0.31687848681263 | erot = 0.35294385755285 | epot = -15.2873363792525 | etot = -14.617514034887 +563000 ekin = 0.307590234581101 | erot = 0.382410843957197 | epot = -15.3075151134611 | etot = -14.6175140349228 +564000 ekin = 0.298599911427017 | erot = 0.411468934029061 | epot = -15.3275828804049 | etot = -14.6175140349488 +565000 ekin = 0.290198521501092 | erot = 0.439422606477171 | epot = -15.3471351629423 | etot = -14.617514034964 +566000 ekin = 0.282736992095573 | erot = 0.46568015891933 | epot = -15.365931185984 | etot = -14.6175140349691 +567000 ekin = 0.276599956454062 | erot = 0.489770841522339 | epot = -15.3838848329429 | etot = -14.6175140349665 +568000 ekin = 0.272165052790826 | erot = 0.511348887820125 | epot = -15.4010279755712 | etot = -14.6175140349602 +569000 ekin = 0.269753809413461 | erot = 0.530185258476706 | epot = -15.4174531028449 | etot = -14.6175140349547 +570000 ekin = 0.269583567607582 | erot = 0.546150320474166 | epot = -15.4332479230358 | etot = -14.617514034954 +571000 ekin = 0.271731068578169 | erot = 0.559192265325146 | epot = -15.4484373688639 | etot = -14.6175140349606 +572000 ekin = 0.27611649568743 | erot = 0.569316321633573 | epot = -15.4629468522957 | etot = -14.6175140349747 +573000 ekin = 0.282512256444883 | erot = 0.576569321997748 | epot = -15.4765956134373 | etot = -14.6175140349947 +574000 ekin = 0.290574483947772 | erot = 0.581030490761115 | epot = -15.4891190097262 | etot = -14.6175140350173 +575000 ekin = 0.299890113326873 | erot = 0.582808418137228 | epot = -15.5002125665028 | etot = -14.6175140350387 +576000 ekin = 0.310029076131071 | erot = 0.582041678954515 | epot = -15.5095847901411 | etot = -14.6175140350555 +577000 ekin = 0.320591144135804 | erot = 0.578899817193121 | epot = -15.5170049963945 | etot = -14.6175140350656 +578000 ekin = 0.331239680817777 | erot = 0.573581904321184 | epot = -15.5223356202071 | etot = -14.6175140350681 +579000 ekin = 0.341718767395671 | erot = 0.566311213814667 | epot = -15.5255440162741 | etot = -14.6175140350637 +580000 ekin = 0.351854361646072 | erot = 0.557326170820678 | epot = -15.5266945675208 | etot = -14.6175140350541 +581000 ekin = 0.361543170719775 | erot = 0.54686904311153 | epot = -15.5259262488726 | etot = -14.6175140350413 +582000 ekin = 0.370734291431498 | erot = 0.535174473618245 | epot = -15.5234228000773 | etot = -14.6175140350275 +583000 ekin = 0.37940854514609 | erot = 0.522459863754552 | epot = -15.5193824439152 | etot = -14.6175140350145 +584000 ekin = 0.38755933833177 | erot = 0.50891899994006 | epot = -15.5139923732754 | etot = -14.6175140350036 +585000 ekin = 0.395177418309126 | erot = 0.494719483695348 | epot = -15.5074109369997 | etot = -14.6175140349952 +586000 ekin = 0.402240533516271 | erot = 0.480003760425467 | epot = -15.4997583289313 | etot = -14.6175140349896 +587000 ekin = 0.408707997144929 | erot = 0.464893014295021 | epot = -15.4911150464262 | etot = -14.6175140349863 +588000 ekin = 0.414519545772604 | erot = 0.449492951761529 | epot = -15.4815265325189 | etot = -14.6175140349848 +589000 ekin = 0.419597612554971 | erot = 0.433900487906506 | epot = -15.4710121354457 | etot = -14.6175140349842 +590000 ekin = 0.423852083806182 | erot = 0.418210489544302 | epot = -15.4595766083342 | etot = -14.6175140349837 +591000 ekin = 0.42718667151707 | erot = 0.402521929659384 | epot = -15.4472226361591 | etot = -14.6175140349827 +592000 ekin = 0.429506137373247 | erot = 0.386943005730352 | epot = -15.4339631780839 | etot = -14.6175140349803 +593000 ekin = 0.430723706116147 | erot = 0.371594936610811 | epot = -15.4198326777029 | etot = -14.617514034976 +594000 ekin = 0.430768094953345 | erot = 0.356614269838259 | epot = -15.4048963997609 | etot = -14.6175140349693 +595000 ekin = 0.429589664829847 | erot = 0.342153609171636 | epot = -15.3892573089616 | etot = -14.6175140349601 +596000 ekin = 0.427165296133148 | erot = 0.328380718542492 | epot = -15.3730600496239 | etot = -14.6175140349483 +597000 ekin = 0.42350165849966 | erot = 0.315475989403582 | epot = -15.3564916828373 | etot = -14.6175140349341 +598000 ekin = 0.418636501255305 | erot = 0.303628359581859 | epot = -15.339778895755 | etot = -14.6175140349179 +599000 ekin = 0.412638207582272 | erot = 0.293029673723798 | epot = -15.3231819162063 | etot = -14.6175140349002 +600000 ekin = 0.405603414753522 | erot = 0.28386763722636 | epot = -15.3069850868619 | etot = -14.617514034882 +601000 ekin = 0.397652939448492 | erot = 0.276317573361084 | epot = -15.2914845476736 | etot = -14.617514034864 +602000 ekin = 0.388926339151588 | erot = 0.270533300128844 | epot = -15.2769736741277 | etot = -14.6175140348473 +603000 ekin = 0.379575547710976 | erot = 0.266637582798786 | epot = -15.2637271653425 | etot = -14.6175140348328 +604000 ekin = 0.369758112224373 | erot = 0.264712769809576 | epot = -15.2519849168554 | etot = -14.6175140348215 +605000 ekin = 0.35963061496451 | erot = 0.264792359550224 | epot = -15.2419370093288 | etot = -14.6175140348141 +606000 ekin = 0.349342882571248 | erot = 0.266854337886836 | epot = -15.2337112552692 | etot = -14.6175140348112 +607000 ekin = 0.339033558751512 | erot = 0.270817131627415 | epot = -15.2273647251918 | etot = -14.6175140348128 +608000 ekin = 0.32882753825937 | erot = 0.276538908097057 | epot = -15.2228804811754 | etot = -14.617514034819 +609000 ekin = 0.318835621087622 | erot = 0.283820700144174 | epot = -15.2201703560608 | etot = -14.617514034829 +610000 ekin = 0.309156542568317 | erot = 0.292413461055651 | epot = -15.219084038466 | etot = -14.617514034842 +611000 ekin = 0.299881272108214 | erot = 0.302028697869802 | epot = -15.2194240048347 | etot = -14.6175140348566 +612000 ekin = 0.291099167856268 | erot = 0.312351863789569 | epot = -15.2209650665173 | etot = -14.6175140348715 +613000 ekin = 0.282905257831642 | erot = 0.323057294042038 | epot = -15.2234765867589 | etot = -14.6175140348852 +614000 ekin = 0.275407632339941 | erot = 0.333823223652897 | epot = -15.2267448908892 | etot = -14.6175140348963 +615000 ekin = 0.26873372556727 | erot = 0.344345386320857 | epot = -15.2305931467922 | etot = -14.6175140349041 +616000 ekin = 0.263034181136603 | erot = 0.354347879927045 | epot = -15.2348960959716 | etot = -14.617514034908 +617000 ekin = 0.258483071857928 | erot = 0.363590372787296 | epot = -15.2395874795532 | etot = -14.617514034908 +618000 ekin = 0.255273496413749 | erot = 0.371871254538884 | epot = -15.2446587858574 | etot = -14.6175140349047 +619000 ekin = 0.253608004174875 | erot = 0.379026921287401 | epot = -15.2501489603618 | etot = -14.6175140348996 +620000 ekin = 0.253683881422301 | erot = 0.384927934514049 | epot = -15.2561258508302 | etot = -14.6175140348939 +621000 ekin = 0.255674023710173 | erot = 0.389473226072584 | epot = -15.2626612846724 | etot = -14.6175140348896 +622000 ekin = 0.25970485336799 | erot = 0.392583779640473 | epot = -15.269802667897 | etot = -14.6175140348886 +623000 ekin = 0.265833429999859 | erot = 0.394197274406549 | epot = -15.2775447392987 | etot = -14.6175140348923 +624000 ekin = 0.274026439188702 | erot = 0.394265031625425 | epot = -15.2858055057161 | etot = -14.6175140349019 +625000 ekin = 0.28414401573885 | erot = 0.392752285177019 | epot = -15.2944103358336 | etot = -14.6175140349177 +626000 ekin = 0.295931256226573 | erot = 0.389642344381245 | epot = -15.303087635547 | etot = -14.6175140349392 +627000 ekin = 0.309019727830035 | erot = 0.384944676505037 | epot = -15.3114784393 | etot = -14.6175140349649 +628000 ekin = 0.322940275279346 | erot = 0.378706350960174 | epot = -15.3191606612318 | etot = -14.6175140349923 +629000 ekin = 0.337147043698441 | erot = 0.371025698974895 | epot = -15.3256867776918 | etot = -14.6175140350184 +630000 ekin = 0.351051052995002 | erot = 0.362066500827022 | epot = -15.330631588862 | etot = -14.61751403504 +631000 ekin = 0.364060148818953 | erot = 0.352070586246035 | epot = -15.3336447701185 | etot = -14.6175140350535 +632000 ekin = 0.375621025661416 | erot = 0.341366514681189 | epot = -15.334501575399 | etot = -14.6175140350563 +633000 ekin = 0.385258541224309 | erot = 0.330372092305621 | epot = -15.3331446685767 | etot = -14.6175140350468 +634000 ekin = 0.392607865616072 | erot = 0.319588956493667 | epot = -15.329710857134 | etot = -14.6175140350243 +635000 ekin = 0.397436097277817 | erot = 0.309588318033289 | epot = -15.3245384503008 | etot = -14.6175140349897 +636000 ekin = 0.399651602684335 | erot = 0.300988094378234 | epot = -15.3181537320079 | etot = -14.6175140349453 +637000 ekin = 0.399301141331978 | erot = 0.294422893568735 | epot = -15.3112380697947 | etot = -14.617514034894 +638000 ekin = 0.396556439146157 | erot = 0.290509369489293 | epot = -15.3045798434752 | etot = -14.6175140348397 +639000 ekin = 0.391692975512685 | erot = 0.289810143796979 | epot = -15.2990171540957 | etot = -14.6175140347861 +640000 ekin = 0.385064212932825 | erot = 0.29279965311316 | epot = -15.2953779007829 | etot = -14.6175140347369 +641000 ekin = 0.377074355549984 | erot = 0.299834934662478 | epot = -15.2944233249076 | etot = -14.6175140346951 +642000 ekin = 0.368152133960252 | erot = 0.311133625025682 | epot = -15.2967997936491 | etot = -14.6175140346632 +643000 ekin = 0.35872729827394 | erot = 0.326760494743215 | epot = -15.3030018276596 | etot = -14.6175140346425 +644000 ekin = 0.349210670242454 | erot = 0.346622862553666 | epot = -15.3133475674301 | etot = -14.6175140346339 +645000 ekin = 0.339977915473995 | erot = 0.370474376279531 | epot = -15.3279663263912 | etot = -14.6175140346376 +646000 ekin = 0.331356734048571 | erot = 0.397926004728945 | epot = -15.3467967734306 | etot = -14.6175140346531 +647000 ekin = 0.323616951061498 | erot = 0.428462692621698 | epot = -15.3695936783626 | etot = -14.6175140346794 +648000 ekin = 0.316962984679426 | erot = 0.461463981263885 | epot = -15.395941000659 | etot = -14.6175140347157 +649000 ekin = 0.311528303721651 | erot = 0.496226945505972 | epot = -15.4252692839882 | etot = -14.6175140347606 +650000 ekin = 0.307371814502134 | erot = 0.531990113311391 | epot = -15.4568759626263 | etot = -14.6175140348127 +651000 ekin = 0.304476169211803 | erot = 0.567957247022998 | epot = -15.4899474511054 | etot = -14.6175140348706 +652000 ekin = 0.302748327843514 | erot = 0.603320352538697 | epot = -15.5235827153148 | etot = -14.6175140349326 +653000 ekin = 0.302022769690169 | erot = 0.637281675063339 | epot = -15.5568184797505 | etot = -14.617514034997 +654000 ekin = 0.302067723594894 | erot = 0.669074745115614 | epot = -15.5886565037725 | etot = -14.617514035062 +655000 ekin = 0.30259467177562 | erot = 0.697984728109731 | epot = -15.6180934350106 | etot = -14.6175140351253 +656000 ekin = 0.30327116127458 | erot = 0.723368330431443 | epot = -15.6441535268905 | etot = -14.6175140351845 +657000 ekin = 0.303736663271753 | erot = 0.744673311811842 | epot = -15.665924010321 | etot = -14.6175140352374 +658000 ekin = 0.303620889263354 | erot = 0.761457272709825 | epot = -15.6825921972547 | etot = -14.6175140352815 +659000 ekin = 0.302563666908929 | erot = 0.773404945480537 | epot = -15.6934826477038 | etot = -14.6175140353143 +660000 ekin = 0.300235395695977 | erot = 0.780343280385416 | epot = -15.6980927114156 | etot = -14.6175140353342 +661000 ekin = 0.2963557105327 | erot = 0.782250083092817 | epot = -15.6961198289653 | etot = -14.6175140353398 +662000 ekin = 0.290710478297869 | erot = 0.779257959177475 | epot = -15.6874824728057 | etot = -14.6175140353303 +663000 ekin = 0.283165147464189 | erot = 0.771650651991606 | epot = -15.672329834762 | etot = -14.6175140353062 +664000 ekin = 0.27367342717685 | erot = 0.75985056245593 | epot = -15.6510380249012 | etot = -14.6175140352684 +665000 ekin = 0.262280913452633 | erot = 0.744397727319261 | epot = -15.6241926759909 | etot = -14.617514035219 +666000 ekin = 0.249123647022576 | erot = 0.725921231745041 | epot = -15.5925589139283 | etot = -14.6175140351607 +667000 ekin = 0.234422061210095 | erot = 0.705104954965518 | epot = -15.5570410512721 | etot = -14.6175140350965 +668000 ekin = 0.218471158369142 | erot = 0.682650243125394 | epot = -15.5186354365242 | etot = -14.6175140350297 +669000 ekin = 0.201627981911554 | erot = 0.659238455807285 | epot = -15.4783804726821 | etot = -14.6175140349633 +670000 ekin = 0.184297501938695 | erot = 0.635496303881749 | epot = -15.4373078407206 | etot = -14.6175140349002 +671000 ekin = 0.166917915804586 | erot = 0.611966525748987 | epot = -15.3963984763963 | etot = -14.6175140348427 +672000 ekin = 0.149946120673763 | erot = 0.589085832362546 | epot = -15.3565459878289 | etot = -14.6175140347926 +673000 ekin = 0.133843801904168 | erot = 0.567171306813735 | epot = -15.3185291434688 | etot = -14.6175140347509 +674000 ekin = 0.119064262674211 | erot = 0.546415679822031 | epot = -15.2829939772145 | etot = -14.6175140347182 +675000 ekin = 0.106039855016797 | erot = 0.526891195483695 | epot = -15.250445085195 | etot = -14.6175140346945 +676000 ekin = 0.0951697078771964 | erot = 0.508561175679673 | epot = -15.2212449182363 | etot = -14.6175140346794 +677000 ekin = 0.0868074519861108 | erot = 0.491297978911151 | epot = -15.1956194655695 | etot = -14.6175140346723 +678000 ekin = 0.0812485969713162 | erot = 0.47490530110032 | epot = -15.173667932744 | etot = -14.6175140346723 +679000 ekin = 0.0787177619801643 | erot = 0.459143233465844 | epot = -15.1553750301248 | etot = -14.6175140346788 +680000 ekin = 0.079356202465094 | erot = 0.443753980650321 | epot = -15.1406242178063 | etot = -14.6175140346909 +681000 ekin = 0.0832104900793129 | erot = 0.428486254342671 | epot = -15.1292107791298 | etot = -14.6175140347078 +682000 ekin = 0.0902236865228784 | erot = 0.41311688093406 | epot = -15.1208546021859 | etot = -14.617514034729 +683000 ekin = 0.100230543462783 | erot = 0.397468585264983 | epot = -15.1152131634811 | etot = -14.6175140347533 +684000 ekin = 0.112958164259223 | erot = 0.38142345901904 | epot = -15.1118956580582 | etot = -14.61751403478 +685000 ekin = 0.128033094046448 | erot = 0.364932120277571 | epot = -15.1104792491317 | etot = -14.6175140348077 +686000 ekin = 0.144995008361815 | erot = 0.348018922992721 | epot = -15.1105279661897 | etot = -14.6175140348351 +687000 ekin = 0.163316207854869 | erot = 0.330783730220898 | epot = -15.1116139729366 | etot = -14.6175140348608 +688000 ekin = 0.18242523421552 | erot = 0.313400732953528 | epot = -15.1133400020522 | etot = -14.6175140348832 +689000 ekin = 0.201732335852404 | erot = 0.296114640200911 | epot = -15.1153610109544 | etot = -14.6175140349011 +690000 ekin = 0.220654383890837 | erot = 0.2792343742397 | epot = -15.1174027930443 | etot = -14.6175140349138 +691000 ekin = 0.238637189924079 | erot = 0.263124260135935 | epot = -15.1192754849806 | etot = -14.6175140349206 +692000 ekin = 0.255173895595862 | erot = 0.248192653896372 | epot = -15.120880584414 | etot = -14.6175140349217 +693000 ekin = 0.269818995117389 | erot = 0.23487802400786 | epot = -15.1222110540428 | etot = -14.6175140349175 +694000 ekin = 0.282198402188406 | erot = 0.223632668705058 | epot = -15.1233451058024 | etot = -14.6175140349089 +695000 ekin = 0.292016609392508 | erot = 0.214904477347547 | epot = -15.1244351216369 | etot = -14.6175140348968 +696000 ekin = 0.299062308190414 | erot = 0.209117382946464 | epot = -15.125693726019 | etot = -14.6175140348821 +697000 ekin = 0.303213809971508 | erot = 0.20665136156702 | epot = -15.1273792064044 | etot = -14.6175140348658 +698000 ekin = 0.304445256191661 | erot = 0.207822979228463 | epot = -15.1297822702686 | etot = -14.6175140348484 +699000 ekin = 0.302833983904557 | erot = 0.212867544423975 | epot = -15.133215563159 | etot = -14.6175140348305 +700000 ekin = 0.298568596343091 | erot = 0.221923881122192 | epot = -15.1380065122771 | etot = -14.6175140348118 +701000 ekin = 0.291956369738192 | erot = 0.235022588975887 | epot = -15.1444929935065 | etot = -14.6175140347924 +702000 ekin = 0.283427734153971 | erot = 0.252078414120766 | epot = -15.1530201830474 | etot = -14.6175140347727 +703000 ekin = 0.273534855577063 | erot = 0.272887068860917 | epot = -15.1639359591908 | etot = -14.6175140347528 +704000 ekin = 0.262941046164718 | erot = 0.297126498876258 | epot = -15.1775815797747 | etot = -14.6175140347337 +705000 ekin = 0.252398060444993 | erot = 0.324362359960494 | epot = -15.1942744551228 | etot = -14.6175140347173 +706000 ekin = 0.242709489752809 | erot = 0.35405734989386 | epot = -15.2142808743525 | etot = -14.6175140347058 +707000 ekin = 0.23468046525944 | erot = 0.385584073394854 | epot = -15.2377785733566 | etot = -14.6175140347023 +708000 ekin = 0.229056562326985 | erot = 0.418241319395694 | epot = -15.2648119164327 | etot = -14.61751403471 +709000 ekin = 0.226457657534062 | erot = 0.451273895784643 | epot = -15.2952455880503 | etot = -14.6175140347316 +710000 ekin = 0.227314828596047 | erot = 0.483896330832059 | epot = -15.3287251941968 | etot = -14.6175140347687 +711000 ekin = 0.231819479497758 | erot = 0.51532074217238 | epot = -15.3646542564917 | etot = -14.6175140348216 +712000 ekin = 0.239893150549453 | erot = 0.544788749313893 | epot = -15.4021959347515 | etot = -14.6175140348881 +713000 ekin = 0.251183758823612 | erot = 0.571606341189966 | epot = -15.4403041349782 | etot = -14.6175140349646 +714000 ekin = 0.265090036185669 | erot = 0.595179886373849 | epot = -15.4777839576048 | etot = -14.6175140350453 +715000 ekin = 0.280811306968513 | erot = 0.615050345045216 | epot = -15.5133756871376 | etot = -14.6175140351238 +716000 ekin = 0.297415784950172 | erot = 0.63092216570443 | epot = -15.5458519858484 | etot = -14.6175140351938 +717000 ekin = 0.313918116237496 | erot = 0.642683345317361 | epot = -15.5741154968044 | etot = -14.6175140352495 +718000 ekin = 0.329356373326515 | erot = 0.650413757300699 | epot = -15.597284165914 | etot = -14.6175140352868 +719000 ekin = 0.342860093483698 | erot = 0.654380316354833 | epot = -15.6147544451418 | etot = -14.6175140353033 +720000 ekin = 0.353703497402146 | erot = 0.655019233384794 | epot = -15.6262367660857 | etot = -14.6175140352987 +721000 ekin = 0.361340844904821 | erot = 0.652906431496425 | epot = -15.6317613116759 | etot = -14.6175140352746 +722000 ekin = 0.365423978940444 | erot = 0.648719378780955 | epot = -15.6316573929551 | etot = -14.6175140352337 +723000 ekin = 0.365803989071099 | erot = 0.643193727890457 | epot = -15.6265117521414 | etot = -14.6175140351799 +724000 ekin = 0.362520178744054 | erot = 0.637078359572984 | epot = -15.6171125734343 | etot = -14.6175140351172 +725000 ekin = 0.355779938479084 | erot = 0.631092082280464 | epot = -15.6043860558097 | etot = -14.6175140350502 +726000 ekin = 0.345932952940548 | erot = 0.625884613514222 | epot = -15.5893316014373 | etot = -14.6175140349826 +727000 ekin = 0.333442641404433 | erot = 0.622003743386452 | epot = -15.572960419709 | etot = -14.6175140349181 +728000 ekin = 0.31885705049608 | erot = 0.619869891937983 | epot = -15.5562409772938 | etot = -14.6175140348597 +729000 ekin = 0.30278072495631 | erot = 0.61975869169039 | epot = -15.5400534514564 | etot = -14.6175140348097 +730000 ekin = 0.285848455040377 | erot = 0.621791770571061 | epot = -15.5251542603808 | etot = -14.6175140347694 +731000 ekin = 0.26870127220438 | erot = 0.625935552811994 | epot = -15.5121508597562 | etot = -14.6175140347399 +732000 ekin = 0.251964649663544 | erot = 0.632007594592584 | epot = -15.5014862789777 | etot = -14.6175140347215 +733000 ekin = 0.236228569496369 | erot = 0.639689689353592 | epot = -15.4934322935641 | etot = -14.6175140347141 +734000 ekin = 0.2220289607466 | erot = 0.64854669871573 | epot = -15.4880896941798 | etot = -14.6175140347175 +735000 ekin = 0.209830023527896 | erot = 0.658049804518268 | epot = -15.4853938627768 | etot = -14.6175140347306 +736000 ekin = 0.20000716676131 | erot = 0.667602683400117 | epot = -15.4851238849144 | etot = -14.6175140347529 +737000 ekin = 0.192830719625365 | erot = 0.676569044421737 | epot = -15.4869137988309 | etot = -14.6175140347838 +738000 ekin = 0.188451200585985 | erot = 0.684300102138329 | epot = -15.4902653375465 | etot = -14.6175140348222 +739000 ekin = 0.186887639937117 | erot = 0.6901609006521 | epot = -15.4945625754563 | etot = -14.6175140348671 +740000 ekin = 0.18802106841102 | erot = 0.693554915035337 | epot = -15.4990900183636 | etot = -14.6175140349173 +741000 ekin = 0.191595568995591 | erot = 0.693946922730827 | epot = -15.5030565266968 | etot = -14.6175140349704 +742000 ekin = 0.197228843628703 | erot = 0.690884208638806 | epot = -15.5056270872919 | etot = -14.6175140350244 +743000 ekin = 0.204433503637974 | erot = 0.684016821527692 | epot = -15.5059643602413 | etot = -14.6175140350756 +744000 ekin = 0.212648433381792 | erot = 0.673116668202608 | epot = -15.503279136705 | etot = -14.6175140351206 +745000 ekin = 0.221277722248228 | erot = 0.658094727364962 | epot = -15.4968864847688 | etot = -14.6175140351556 +746000 ekin = 0.229733012317398 | erot = 0.639014583780834 | epot = -15.4862616312757 | etot = -14.6175140351775 +747000 ekin = 0.23747404414407 | erot = 0.616100096672176 | epot = -15.4710881760002 | etot = -14.6175140351839 +748000 ekin = 0.244042266762415 | erot = 0.589734872786552 | epot = -15.4512911747231 | etot = -14.6175140351741 +749000 ekin = 0.249083597952522 | erot = 0.560451518402465 | epot = -15.4270491515038 | etot = -14.6175140351488 +750000 ekin = 0.25235833014632 | erot = 0.528910066810374 | epot = -15.3987824320668 | etot = -14.6175140351102 +751000 ekin = 0.253738423480709 | erot = 0.495866496253692 | epot = -15.3671189547962 | etot = -14.6175140350618 +752000 ekin = 0.253194394014668 | erot = 0.462133785332355 | epot = -15.3328422143545 | etot = -14.6175140350075 +753000 ekin = 0.250775308154698 | erot = 0.428539072349797 | epot = -15.2968284154564 | etot = -14.6175140349519 +754000 ekin = 0.246585878545855 | erot = 0.395880964578259 | epot = -15.2599808780229 | etot = -14.6175140348988 +755000 ekin = 0.240764398112151 | erot = 0.364890850085332 | epot = -15.2231692830489 | etot = -14.6175140348514 +756000 ekin = 0.233464471042371 | erot = 0.33620133003052 | epot = -15.1871798358848 | etot = -14.6175140348119 +757000 ekin = 0.224842467157428 | erot = 0.310323830730607 | epot = -15.1526803326694 | etot = -14.6175140347814 +758000 ekin = 0.215051562420606 | erot = 0.287636293953365 | epot = -15.1202018911339 | etot = -14.61751403476 +759000 ekin = 0.204242275875609 | erot = 0.268380753510832 | epot = -15.090137064133 | etot = -14.6175140347465 +760000 ekin = 0.192568636064991 | erot = 0.252669695564108 | epot = -15.0627523663688 | etot = -14.6175140347397 +761000 ekin = 0.180198520175589 | erot = 0.240499428913179 | epot = -15.038211983826 | etot = -14.6175140347373 +762000 ekin = 0.167326299029085 | erot = 0.231768292969539 | epot = -15.0166086267357 | etot = -14.617514034737 +763000 ekin = 0.15418568590204 | erot = 0.226297425418118 | epot = -14.997997146057 | etot = -14.6175140347368 +764000 ekin = 0.141060632749147 | erot = 0.223852003350697 | epot = -14.9824266708347 | etot = -14.6175140347349 +765000 ekin = 0.128292252297103 | erot = 0.224161332820243 | epot = -14.9699676198474 | etot = -14.61751403473 +766000 ekin = 0.116280064488639 | erot = 0.226936813025351 | epot = -14.9607309122354 | etot = -14.6175140347214 +767000 ekin = 0.105476340627594 | erot = 0.231887507272404 | epot = -14.9548778826094 | etot = -14.6175140347094 +768000 ekin = 0.0963728909465988 | erot = 0.23873364134698 | epot = -14.952620566988 | etot = -14.6175140346944 +769000 ekin = 0.0894802427438104 | erot = 0.247218655410706 | epot = -14.9542129328319 | etot = -14.6175140346774 +770000 ekin = 0.0852997361098734 | erot = 0.257120353609604 | epot = -14.9599341243794 | etot = -14.6175140346599 +771000 ekin = 0.0842896183574806 | erot = 0.268261228609983 | epot = -14.9700648816113 | etot = -14.6175140346438 +772000 ekin = 0.0868267987479503 | erot = 0.280517313420827 | epot = -14.9848581468001 | etot = -14.6175140346313 +773000 ekin = 0.0931666172479738 | erot = 0.29382416266062 | epot = -15.0045048145334 | etot = -14.6175140346248 +774000 ekin = 0.103403843826315 | erot = 0.308178073397328 | epot = -15.0290959518505 | etot = -14.6175140346269 +775000 ekin = 0.117439110045059 | erot = 0.323630675217718 | epot = -15.0585838199028 | etot = -14.61751403464 +776000 ekin = 0.134955835364923 | erot = 0.340275613675133 | epot = -15.0927454837062 | etot = -14.6175140346661 +777000 ekin = 0.155413263634583 | erot = 0.3582278427454 | epot = -15.1311551410863 | etot = -14.6175140347063 +778000 ekin = 0.178060391220183 | erot = 0.377596905888865 | epot = -15.1731713318691 | etot = -14.6175140347601 +779000 ekin = 0.201973803863677 | erot = 0.398457850157374 | epot = -15.2179456888463 | etot = -14.6175140348253 +780000 ekin = 0.226119091212116 | erot = 0.420824480237598 | epot = -15.2644576063476 | etot = -14.6175140348979 +781000 ekin = 0.249431156624362 | erot = 0.444629585314245 | epot = -15.3115747769111 | etot = -14.6175140349725 +782000 ekin = 0.27090447026737 | erot = 0.469715692367108 | epot = -15.3581341976774 | etot = -14.617514035043 +783000 ekin = 0.289681273781371 | erot = 0.495837747641005 | epot = -15.4030330565255 | etot = -14.6175140351031 +784000 ekin = 0.305125009984925 | erot = 0.522676532161846 | epot = -15.4453155772951 | etot = -14.6175140351483 +785000 ekin = 0.316868262921689 | erot = 0.549859353707494 | epot = -15.4842416518049 | etot = -14.6175140351757 +786000 ekin = 0.324828845887827 | erot = 0.57698331002341 | epot = -15.5193261910962 | etot = -14.617514035185 +787000 ekin = 0.32919323387832 | erot = 0.60363650580216 | epot = -15.5503437748586 | etot = -14.6175140351781 +788000 ekin = 0.33037186485146 | erot = 0.629413875564563 | epot = -15.5772997755749 | etot = -14.6175140351589 +789000 ekin = 0.328934711355184 | erot = 0.653926193133396 | epot = -15.6003749396209 | etot = -14.6175140351323 +790000 ekin = 0.325537319473833 | erot = 0.676802790007515 | epot = -15.619854144585 | etot = -14.6175140351037 +791000 ekin = 0.320847267933844 | erot = 0.697689943212853 | epot = -15.6360512462245 | etot = -14.6175140350778 +792000 ekin = 0.315479253540059 | erot = 0.716247584425432 | epot = -15.6492408730237 | etot = -14.6175140350582 +793000 ekin = 0.309944490982995 | erot = 0.732146955923568 | epot = -15.659605481954 | etot = -14.6175140350475 +794000 ekin = 0.304617480926279 | erot = 0.745071299200936 | epot = -15.6672028151733 | etot = -14.6175140350461 +795000 ekin = 0.299720880977542 | erot = 0.754720862086076 | epot = -15.6719557781174 | etot = -14.6175140350538 +796000 ekin = 0.295327396181288 | erot = 0.760822658788699 | epot = -15.6736640900385 | etot = -14.6175140350685 +797000 ekin = 0.291376296852734 | erot = 0.763144639346229 | epot = -15.6720349712862 | etot = -14.6175140350872 +798000 ekin = 0.287701294704638 | erot = 0.761513269132583 | epot = -15.6667285989436 | etot = -14.6175140351064 +799000 ekin = 0.284065979572969 | erot = 0.755832991337638 | epot = -15.6574130060325 | etot = -14.6175140351219 +800000 ekin = 0.280202790632173 | erot = 0.746105645864818 | epot = -15.6438224716274 | etot = -14.6175140351304 +801000 ekin = 0.275851560112921 | erot = 0.732447665813908 | epot = -15.6258132610552 | etot = -14.6175140351284 +802000 ekin = 0.270794034433598 | erot = 0.715102809072986 | epot = -15.6034108786203 | etot = -14.6175140351137 +803000 ekin = 0.264881442636211 | erot = 0.694448356025999 | epot = -15.5768438337475 | etot = -14.6175140350853 +804000 ekin = 0.258053167890611 | erot = 0.670993199746564 | epot = -15.5465604026803 | etot = -14.6175140350431 +805000 ekin = 0.250345604727777 | erot = 0.645366941436383 | epot = -15.5132265811527 | etot = -14.6175140349885 +806000 ekin = 0.241890533711227 | erot = 0.618299214643911 | epot = -15.4777037832789 | etot = -14.6175140349238 +807000 ekin = 0.232905655206386 | erot = 0.59059128773573 | epot = -15.4410109777945 | etot = -14.6175140348524 +808000 ekin = 0.223678061732307 | erot = 0.563080896687569 | epot = -15.404272993198 | etot = -14.6175140347781 +809000 ekin = 0.21454303522989 | erot = 0.536602758841035 | epot = -15.3686598287761 | etot = -14.6175140347052 +810000 ekin = 0.205860488312487 | erot = 0.511947500022813 | epot = -15.335322022973 | etot = -14.6175140346377 +811000 ekin = 0.197991117804985 | erot = 0.489821758276953 | epot = -15.3053269106614 | etot = -14.6175140345795 +812000 ekin = 0.191273941670598 | erot = 0.470812030933133 | epot = -15.2796000071373 | etot = -14.6175140345336 +813000 ekin = 0.18600640436918 | erot = 0.455354451061547 | epot = -15.2588748899335 | etot = -14.6175140345028 +814000 ekin = 0.182427753711695 | erot = 0.443712201373049 | epot = -15.2436539895733 | etot = -14.6175140344886 +815000 ekin = 0.180705986334899 | erot = 0.435961774090678 | epot = -15.2341817949176 | etot = -14.617514034492 +816000 ekin = 0.180928373605138 | erot = 0.431988814112469 | epot = -15.2304312222306 | etot = -14.617514034513 +817000 ekin = 0.183095431233989 | erot = 0.431493858262917 | epot = -15.2321033240477 | etot = -14.6175140345508 +818000 ekin = 0.187118173911423 | erot = 0.43400789506895 | epot = -15.2386401035843 | etot = -14.6175140346039 +819000 ekin = 0.192818568053485 | erot = 0.438917286806367 | epot = -15.2492498895297 | etot = -14.6175140346698 +820000 ekin = 0.199933211815007 | erot = 0.445497181488063 | epot = -15.2629444280486 | etot = -14.6175140347455 +821000 ekin = 0.208120374082307 | erot = 0.452952069483619 | epot = -15.2785864783934 | etot = -14.6175140348274 +822000 ekin = 0.216970558498724 | erot = 0.460461605795572 | epot = -15.2949461992058 | etot = -14.6175140349115 +823000 ekin = 0.226020685629653 | erot = 0.467229260922794 | epot = -15.3107639815457 | etot = -14.6175140349933 +824000 ekin = 0.234771793852154 | erot = 0.472530858216694 | epot = -15.3248166871376 | etot = -14.6175140350687 +825000 ekin = 0.242709867662635 | erot = 0.475759712130466 | epot = -15.3359836149267 | etot = -14.6175140351336 +826000 ekin = 0.249329060858575 | erot = 0.476465014357238 | epot = -15.3433081104001 | etot = -14.6175140351843 +827000 ekin = 0.25415625948642 | erot = 0.474380409602698 | epot = -15.3460507043074 | etot = -14.6175140352183 +828000 ekin = 0.256775693171424 | erot = 0.469440383344404 | epot = -15.3437301117495 | etot = -14.6175140352337 +829000 ekin = 0.256852201217284 | erot = 0.46178309210187 | epot = -15.336149328549 | etot = -14.6175140352299 +830000 ekin = 0.254151805817283 | erot = 0.451739467040903 | epot = -15.3234053080654 | etot = -14.6175140352073 +831000 ekin = 0.248558416434218 | erot = 0.439809632306185 | epot = -15.3058820839079 | etot = -14.6175140351675 +832000 ekin = 0.240085737091441 | erot = 0.426628719075599 | epot = -15.2842284912797 | etot = -14.6175140351126 +833000 ekin = 0.228883712687973 | erot = 0.412924890623741 | epot = -15.2593226383575 | etot = -14.6175140350458 +834000 ekin = 0.215239082682017 | erot = 0.399472764055522 | epot = -15.2322258817081 | etot = -14.6175140349705 +835000 ekin = 0.199569787294727 | erot = 0.387045440519038 | epot = -15.2041292627042 | etot = -14.6175140348904 +836000 ekin = 0.182413100763729 | erot = 0.376368114580306 | epot = -15.1762952501535 | etot = -14.6175140348094 +837000 ekin = 0.164407483062571 | erot = 0.368075825930997 | epot = -15.149997343725 | etot = -14.6175140347315 +838000 ekin = 0.146268295773245 | erot = 0.362677435797452 | epot = -15.1264597662308 | etot = -14.6175140346601 +839000 ekin = 0.128757768426142 | erot = 0.360527421580312 | epot = -15.1067992246053 | etot = -14.6175140345989 +840000 ekin = 0.112649960717701 | erot = 0.36180661865639 | epot = -15.0919706139249 | etot = -14.6175140345508 +841000 ekin = 0.0986919456674289 | erot = 0.36651260392939 | epot = -15.0827185841154 | etot = -14.6175140345186 +842000 ekin = 0.0875630029231973 | erot = 0.374460003556307 | epot = -15.0795370409836 | etot = -14.6175140345041 +843000 ekin = 0.0798341847684568 | erot = 0.385290606533499 | epot = -15.0826388258105 | etot = -14.6175140345086 +844000 ekin = 0.0759310929906455 | erot = 0.398492769730518 | epot = -15.0919378972534 | etot = -14.6175140345322 +845000 ekin = 0.0761029610203614 | erot = 0.413429207169692 | epot = -15.1070462027642 | etot = -14.6175140345741 +846000 ekin = 0.0804010613291467 | erot = 0.429371869323724 | epot = -15.1272869652855 | etot = -14.6175140346326 +847000 ekin = 0.0886689809243283 | erot = 0.445542241999283 | epot = -15.151725257628 | etot = -14.6175140347044 +848000 ekin = 0.100546421460129 | erot = 0.46115503871289 | epot = -15.1792154949586 | etot = -14.6175140347856 +849000 ekin = 0.115486960011282 | erot = 0.475462945352927 | epot = -15.2084639402358 | etot = -14.6175140348716 +850000 ekin = 0.132788806696208 | erot = 0.487799837753942 | epot = -15.2381026794073 | etot = -14.6175140349572 +851000 ekin = 0.151636227786906 | erot = 0.497619785577632 | epot = -15.2667700484016 | etot = -14.6175140350371 +852000 ekin = 0.171148194576718 | erot = 0.504529242628412 | epot = -15.2931914723118 | etot = -14.6175140351066 +853000 ekin = 0.190430159396265 | erot = 0.50831015746196 | epot = -15.31625435202 | etot = -14.6175140351617 +854000 ekin = 0.208624756900111 | erot = 0.508932337651449 | epot = -15.3350711297509 | etot = -14.6175140351993 +855000 ekin = 0.224957674812678 | erot = 0.506554231539646 | epot = -15.3490259415702 | etot = -14.6175140352179 +856000 ekin = 0.238775816539412 | erot = 0.501512259960127 | epot = -15.3578021117162 | etot = -14.6175140352167 +857000 ekin = 0.249575992234284 | erot = 0.494299801981541 | epot = -15.3613898294126 | etot = -14.6175140351967 +858000 ekin = 0.257023502073991 | erot = 0.485537766821542 | epot = -15.3600753040553 | etot = -14.6175140351598 +859000 ekin = 0.260960921285794 | erot = 0.475939247615297 | epot = -15.3544142040096 | etot = -14.6175140351085 +860000 ekin = 0.261408037072425 | erot = 0.466270984603931 | epot = -15.3451930567221 | etot = -14.6175140350458 +861000 ekin = 0.258554187538353 | erot = 0.457314264402295 | epot = -15.3333824869156 | etot = -14.6175140349749 +862000 ekin = 0.252744258033141 | erot = 0.449827506885222 | epot = -15.3200857998177 | etot = -14.6175140348993 +863000 ekin = 0.244459417796683 | erot = 0.444512141833012 | epot = -15.3064855944521 | etot = -14.6175140348224 +864000 ekin = 0.23429336884036 | erot = 0.441983030938511 | epot = -15.2937904345263 | etot = -14.6175140347475 +865000 ekin = 0.222924696624272 | erot = 0.442744308393629 | epot = -15.2831830396954 | etot = -14.6175140346775 +866000 ekin = 0.211086026109497 | erot = 0.447169652379628 | epot = -15.2757697131049 | etot = -14.6175140346158 +867000 ekin = 0.199530465893205 | erot = 0.455487658922675 | epot = -15.2725321593806 | etot = -14.6175140345647 +868000 ekin = 0.188996288427701 | erot = 0.467771811642206 | epot = -15.274282134597 | etot = -14.6175140345271 +869000 ekin = 0.180171161859839 | erot = 0.483934855625384 | epot = -15.2816200519904 | etot = -14.6175140345052 +870000 ekin = 0.173657413869083 | erot = 0.503727420428225 | epot = -15.2948988687979 | etot = -14.6175140345006 +871000 ekin = 0.169940429082826 | erot = 0.526741193130643 | epot = -15.3141956567281 | etot = -14.6175140345146 +872000 ekin = 0.169362274179231 | erot = 0.55241708894464 | epot = -15.3392933976713 | etot = -14.6175140345475 +873000 ekin = 0.172102391202432 | erot = 0.580058846013128 | epot = -15.3696752718142 | etot = -14.6175140345986 +874000 ekin = 0.178167002902699 | erot = 0.608852557306752 | epot = -15.404533594876 | etot = -14.6175140346666 +875000 ekin = 0.187388233891608 | erot = 0.637892396629037 | epot = -15.4427946652693 | etot = -14.6175140347487 +876000 ekin = 0.199433181368205 | erot = 0.666212376944565 | epot = -15.4831595931543 | etot = -14.6175140348416 +877000 ekin = 0.213822249051452 | erot = 0.69282332523737 | epot = -15.5241596092296 | etot = -14.6175140349407 +878000 ekin = 0.229955728386783 | erot = 0.716754212644293 | epot = -15.5642239760726 | etot = -14.6175140350415 +879000 ekin = 0.247146104645698 | erot = 0.737095186134375 | epot = -15.6017553259191 | etot = -14.617514035139 +880000 ekin = 0.264653797002906 | erot = 0.753040153405454 | epot = -15.6352079856366 | etot = -14.6175140352283 +881000 ekin = 0.28172378426185 | erot = 0.763926241590771 | epot = -15.6631640611577 | etot = -14.617514035305 +882000 ekin = 0.297620641607227 | erot = 0.769267373447333 | epot = -15.6844020504203 | etot = -14.6175140353657 +883000 ekin = 0.311659967166543 | erot = 0.768779581882131 | epot = -15.6979535844564 | etot = -14.6175140354077 +884000 ekin = 0.323234773768197 | erot = 0.762396270683944 | epot = -15.7031450798816 | etot = -14.6175140354294 +885000 ekin = 0.331836099625417 | erot = 0.750272396067174 | epot = -15.6996225311231 | etot = -14.6175140354305 +886000 ekin = 0.337067751564103 | erot = 0.732777385265373 | epot = -15.6873591722411 | etot = -14.6175140354117 +887000 ekin = 0.338655649766336 | erot = 0.710477420749848 | epot = -15.6666471058904 | etot = -14.6175140353742 +888000 ekin = 0.336452632420875 | erot = 0.684108417155686 | epot = -15.6380750848969 | etot = -14.6175140353203 +889000 ekin = 0.330439768515621 | erot = 0.654541548239603 | epot = -15.602495352008 | etot = -14.6175140352528 +890000 ekin = 0.320725208484741 | erot = 0.62274352002662 | epot = -15.5609827636857 | etot = -14.6175140351743 +891000 ekin = 0.307541386208895 | erot = 0.589733936087021 | epot = -15.514789357384 | etot = -14.6175140350881 +892000 ekin = 0.291240998129636 | erot = 0.556542080397485 | epot = -15.465297113524 | etot = -14.6175140349969 +893000 ekin = 0.272291667891092 | erot = 0.524165278720341 | epot = -15.4139709815152 | etot = -14.6175140349038 +894000 ekin = 0.251268620703177 | erot = 0.493530718297282 | epot = -15.3623133738115 | etot = -14.6175140348111 +895000 ekin = 0.228844131843334 | erot = 0.465462234286213 | epot = -15.311820400851 | etot = -14.6175140347214 +896000 ekin = 0.205772103521623 | erot = 0.440653137306931 | epot = -15.263939275466 | etot = -14.6175140346374 +897000 ekin = 0.18286601780276 | erot = 0.419645693758162 | epot = -15.2200257461227 | etot = -14.6175140345617 +898000 ekin = 0.160968870008327 | erot = 0.40281742524286 | epot = -15.1813003297482 | etot = -14.617514034497 +899000 ekin = 0.140914625128286 | erot = 0.390374024162985 | epot = -15.1488026837377 | etot = -14.6175140344464 +900000 ekin = 0.123482269337591 | erot = 0.382348451689304 | epot = -15.1233447554395 | etot = -14.6175140344126 +901000 ekin = 0.109345484385278 | erot = 0.378605737554559 | epot = -15.1054652563381 | etot = -14.6175140343982 +902000 ekin = 0.0990229789071406 | erot = 0.37885314016642 | epot = -15.0953901534788 | etot = -14.6175140344052 +903000 ekin = 0.0928360184568559 | erot = 0.382655585825979 | epot = -15.093005638717 | etot = -14.6175140344341 +904000 ekin = 0.0908801123885926 | erot = 0.389456554773827 | epot = -15.0978507016463 | etot = -14.6175140344838 +905000 ekin = 0.0930167096533132 | erot = 0.398604648850322 | epot = -15.1091353930552 | etot = -14.6175140345515 +906000 ekin = 0.0988880708470662 | erot = 0.409385812369458 | epot = -15.1257879178489 | etot = -14.6175140346324 +907000 ekin = 0.107954659148216 | erot = 0.421060528764254 | epot = -15.1465292226329 | etot = -14.6175140347204 +908000 ekin = 0.119550305155171 | erot = 0.432904367174519 | epot = -15.1699687071382 | etot = -14.6175140348085 +909000 ekin = 0.132947118365042 | erot = 0.444249232158093 | epot = -15.1947103854133 | etot = -14.6175140348902 +910000 ekin = 0.14742054333404 | erot = 0.45452187965619 | epot = -15.2194564579498 | etot = -14.6175140349596 +911000 ekin = 0.162305506309761 | erot = 0.463275978358842 | epot = -15.2430955196813 | etot = -14.6175140350127 +912000 ekin = 0.177037050913266 | erot = 0.470214361754283 | epot = -15.2647654477151 | etot = -14.6175140350476 +913000 ekin = 0.191172462463443 | erot = 0.475199092565798 | epot = -15.2838855900934 | etot = -14.6175140350642 +914000 ekin = 0.204395616840806 | erot = 0.478248345047313 | epot = -15.3001579969523 | etot = -14.6175140350642 +915000 ekin = 0.21650723869525 | erot = 0.479520616571472 | epot = -15.3135418903175 | etot = -14.6175140350508 +916000 ekin = 0.22740635239903 | erot = 0.479288139235308 | epot = -15.3242085266619 | etot = -14.6175140350276 +917000 ekin = 0.237068358847916 | erot = 0.477902392722287 | epot = -15.3324847865686 | etot = -14.6175140349984 +918000 ekin = 0.245524170398606 | erot = 0.475755244751368 | epot = -15.338793450117 | etot = -14.617514034967 +919000 ekin = 0.252843202023207 | erot = 0.473239468154926 | epot = -15.3435967051145 | etot = -14.6175140349364 +920000 ekin = 0.259121284814418 | erot = 0.470712244289352 | epot = -15.3473475640129 | etot = -14.6175140349091 +921000 ekin = 0.264473144075716 | erot = 0.468464808091652 | epot = -15.3504519870541 | etot = -14.6175140348868 +922000 ekin = 0.269028180853147 | erot = 0.466700668341421 | epot = -15.3532428840648 | etot = -14.6175140348703 +923000 ekin = 0.272927944744965 | erot = 0.465523908452019 | epot = -15.3559658880565 | etot = -14.6175140348596 +924000 ekin = 0.276323793828338 | erot = 0.464938026324942 | epot = -15.3587758550077 | etot = -14.6175140348544 +925000 ekin = 0.279373649322719 | erot = 0.464854721381143 | epot = -15.3617424055579 | etot = -14.6175140348541 +926000 ekin = 0.282237300897349 | erot = 0.465111106681717 | epot = -15.3648624424361 | etot = -14.6175140348571 +927000 ekin = 0.285070250341268 | erot = 0.465493135294266 | epot = -15.3680774204978 | etot = -14.6175140348623 +928000 ekin = 0.288016501944426 | erot = 0.465762600719312 | epot = -15.3712931375323 | etot = -14.6175140348686 +929000 ekin = 0.291201026098215 | erot = 0.465684740680354 | epot = -15.3743998016532 | etot = -14.6175140348747 +930000 ekin = 0.294722459179014 | erot = 0.465054261990702 | epot = -15.3772907560492 | etot = -14.6175140348795 +931000 ekin = 0.29864676401532 | erot = 0.463717248454336 | epot = -15.3798780473521 | etot = -14.6175140348824 +932000 ekin = 0.30300230463982 | erot = 0.461587311534142 | epot = -15.382103651057 | etot = -14.617514034883 +933000 ekin = 0.307776651095021 | erot = 0.458654945592281 | epot = -15.3839456315687 | etot = -14.6175140348814 +934000 ekin = 0.312915338272243 | erot = 0.454989722656041 | epot = -15.385419095806 | etot = -14.6175140348777 +935000 ekin = 0.318322768321537 | erot = 0.4507356255513 | epot = -15.3865724287453 | etot = -14.6175140348725 +936000 ekin = 0.323865441581232 | erot = 0.446100385695392 | epot = -15.3874798621431 | etot = -14.6175140348664 +937000 ekin = 0.329377658420751 | erot = 0.441340069470884 | epot = -15.3882317627517 | etot = -14.6175140348601 +938000 ekin = 0.334669609401342 | erot = 0.436740154638299 | epot = -15.3889237988938 | etot = -14.6175140348541 +939000 ekin = 0.339538182698431 | erot = 0.432595723627041 | epot = -15.3896479411745 | etot = -14.617514034849 +940000 ekin = 0.343779460434951 | erot = 0.429190561372456 | epot = -15.3904840566526 | etot = -14.6175140348452 +941000 ekin = 0.347202304173587 | erot = 0.426777065358565 | epot = -15.391493404375 | etot = -14.6175140348428 +942000 ekin = 0.349642062607373 | erot = 0.425558062624985 | epot = -15.3927141600744 | etot = -14.6175140348421 +943000 ekin = 0.350973206935267 | erot = 0.425671371650545 | epot = -15.3941586134289 | etot = -14.6175140348431 +944000 ekin = 0.351119786154239 | erot = 0.427178062458757 | epot = -15.3958118834587 | etot = -14.6175140348457 +945000 ekin = 0.350062816508182 | erot = 0.430055404932911 | epot = -15.397632256291 | etot = -14.6175140348499 +946000 ekin = 0.347844068536133 | erot = 0.434195447788936 | epot = -15.3995535511804 | etot = -14.6175140348553 +947000 ekin = 0.344566017440968 | erot = 0.439410327983271 | epot = -15.4014903802857 | etot = -14.6175140348614 +948000 ekin = 0.340388212506876 | erot = 0.445444378275944 | epot = -15.4033466256503 | etot = -14.6175140348675 +949000 ekin = 0.335520427168076 | erot = 0.451992965713332 | epot = -15.405027427754 | etot = -14.6175140348726 +950000 ekin = 0.330213181195925 | erot = 0.458727107974287 | epot = -15.4064543240458 | etot = -14.6175140348756 +951000 ekin = 0.324745816556271 | erot = 0.465321341195901 | epot = -15.4075811926278 | etot = -14.6175140348756 +952000 ekin = 0.319412679962131 | erot = 0.471482169175953 | epot = -15.4084088840101 | etot = -14.617514034872 +953000 ekin = 0.314508037100271 | erot = 0.476974139325801 | epot = -15.4089962112904 | etot = -14.6175140348643 +954000 ekin = 0.310309685024597 | erot = 0.481639431416524 | epot = -15.4094631512943 | etot = -14.6175140348532 +955000 ekin = 0.30706194776561 | erot = 0.485408201612597 | epot = -15.4099841842179 | etot = -14.6175140348397 +956000 ekin = 0.304958921289462 | erot = 0.488297803840355 | epot = -15.4107707599554 | etot = -14.6175140348255 +957000 ekin = 0.304129209169334 | erot = 0.490400499131601 | epot = -15.4120437431141 | etot = -14.6175140348131 +958000 ekin = 0.304623714620741 | erot = 0.491860923620763 | epot = -15.4139986730463 | etot = -14.6175140348048 +959000 ekin = 0.306408207892433 | erot = 0.492846142548468 | epot = -15.4167683852438 | etot = -14.6175140348029 +960000 ekin = 0.309362278814204 | erot = 0.493512316197963 | epot = -15.4203886298212 | etot = -14.617514034809 +961000 ekin = 0.313285873785893 | erot = 0.493972653387203 | epot = -15.4247725619971 | etot = -14.617514034824 +962000 ekin = 0.317913924785377 | erot = 0.494271324762721 | epot = -15.4296992843955 | etot = -14.6175140348474 +963000 ekin = 0.322938673954067 | erot = 0.494367337737335 | epot = -15.434820046569 | etot = -14.6175140348776 +964000 ekin = 0.32803828153202 | erot = 0.494131108238476 | epot = -15.4396834246822 | etot = -14.6175140349118 +965000 ekin = 0.332909295684033 | erot = 0.493354750676285 | epot = -15.4437780813066 | etot = -14.6175140349462 +966000 ekin = 0.337299689763766 | erot = 0.491775167781745 | epot = -15.4465888925225 | etot = -14.617514034977 +967000 ekin = 0.341038574327655 | erot = 0.489107134739062 | epot = -15.4476597440666 | etot = -14.6175140349999 +968000 ekin = 0.344058508087222 | erot = 0.485082040987952 | epot = -15.4466545840868 | etot = -14.6175140350117 +969000 ekin = 0.346406687227151 | erot = 0.479487053291702 | epot = -15.4434077755292 | etot = -14.6175140350103 +970000 ekin = 0.348242259951282 | erot = 0.472199376074787 | epot = -15.4379556710213 | etot = -14.6175140349953 +971000 ekin = 0.349818577908804 | erot = 0.463211040207177 | epot = -15.4305436530837 | etot = -14.6175140349678 +972000 ekin = 0.351451221504524 | erot = 0.452641107453752 | epot = -15.4216063638891 | etot = -14.6175140349308 +973000 ekin = 0.3534748518418 | erot = 0.440734047140215 | epot = -15.4117229338706 | etot = -14.6175140348885 +974000 ekin = 0.356193968986606 | erot = 0.427844962322964 | epot = -15.4015529661554 | etot = -14.6175140348458 +975000 ekin = 0.359834072252968 | erot = 0.414413971021433 | epot = -15.3917620780819 | etot = -14.6175140348075 +976000 ekin = 0.364500158164541 | erot = 0.400933139115399 | epot = -15.3829473320578 | etot = -14.6175140347778 +977000 ekin = 0.370148756531594 | erot = 0.387909813696784 | epot = -15.3755726049881 | etot = -14.6175140347597 +978000 ekin = 0.376577842832112 | erot = 0.37583005908299 | epot = -15.3699219366697 | etot = -14.6175140347546 +979000 ekin = 0.383436289098897 | erot = 0.365125297246974 | epot = -15.3660756211082 | etot = -14.6175140347623 +980000 ekin = 0.390251542221838 | erot = 0.356144397459927 | epot = -15.3639099744635 | etot = -14.6175140347817 +981000 ekin = 0.396471539315499 | erot = 0.349132547198626 | epot = -15.3631181213241 | etot = -14.61751403481 +982000 ekin = 0.401514997591354 | erot = 0.344217435800631 | epot = -15.3632464682362 | etot = -14.6175140348443 +983000 ekin = 0.404823458769612 | erot = 0.341402706417366 | epot = -15.3637402000685 | etot = -14.6175140348815 +984000 ekin = 0.405908866684804 | erot = 0.34056832459917 | epot = -15.3639912262027 | etot = -14.6175140349188 +985000 ekin = 0.404391803059605 | erot = 0.341477444721989 | epot = -15.3633832827353 | etot = -14.6175140349537 +986000 ekin = 0.400027422799988 | erot = 0.343789434463081 | epot = -15.3613308922474 | etot = -14.6175140349843 +987000 ekin = 0.392718180743718 | erot = 0.347078806740141 | epot = -15.357311022493 | etot = -14.6175140350092 +988000 ekin = 0.382514239213264 | erot = 0.350859769148604 | epot = -15.3508880433891 | etot = -14.6175140350273 +989000 ekin = 0.36960372665304 | erot = 0.354615837190747 | epot = -15.3417335988814 | etot = -14.6175140350376 +990000 ekin = 0.354295674460603 | erot = 0.357833454089941 | epot = -15.3296431635899 | etot = -14.6175140350393 +991000 ekin = 0.336998529350877 | erot = 0.360037895319979 | epot = -15.3145504597026 | etot = -14.6175140350318 +992000 ekin = 0.318196763890073 | erot = 0.360829065192576 | epot = -15.296539864097 | etot = -14.6175140350143 +993000 ekin = 0.298427479538382 | erot = 0.359914303090994 | epot = -15.2758558176161 | etot = -14.6175140349867 +994000 ekin = 0.278258203579966 | erot = 0.357135170966681 | epot = -15.2529074094957 | etot = -14.6175140349491 +995000 ekin = 0.258266471895044 | erot = 0.352485480213702 | epot = -15.2282659870109 | etot = -14.6175140349022 +996000 ekin = 0.239021351636038 | erot = 0.346118523028621 | epot = -15.2026539095118 | etot = -14.6175140348471 +997000 ekin = 0.221066818081191 | erot = 0.338342492443265 | epot = -15.1769233453106 | etot = -14.6175140347861 +998000 ekin = 0.204906835818307 | erot = 0.329604233509113 | epot = -15.152025104049 | etot = -14.6175140347215 +999000 ekin = 0.190992053959209 | erot = 0.320462575794744 | epot = -15.1289686644103 | etot = -14.6175140346563 +1000000 ekin = 0.179708146665587 | erot = 0.311553394428757 | epot = -15.1087755756882 | etot = -14.6175140345938 + 1000000 0.013311715 -1.5443684 0.033490821 -1.4929067 -3.7544839e-05 +Loop time of 28.9854 on 4 procs for 1000000 steps with 10 atoms + +Performance: 29808.075 tau/day, 34500.086 timesteps/s +96.6% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.85571 | 9.8341 | 18.111 | 228.8 | 33.93 +Bond | 0.12393 | 0.38078 | 0.62324 | 32.7 | 1.31 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 2.795 | 3.6269 | 4.4228 | 30.4 | 12.51 +Output | 1.8e-05 | 2.575e-05 | 2.9e-05 | 0.0 | 0.00 +Modify | 0.24721 | 1.1083 | 1.9206 | 64.1 | 3.82 +Other | | 14.04 | | | 48.42 + +Nlocal: 2.5 ave 5 max 0 min +Histogram: 1 0 1 0 0 0 0 0 1 1 +Nghost: 7.5 ave 10 max 5 min +Histogram: 1 0 1 0 0 0 0 0 1 1 +Neighs: 18.5 ave 35 max 0 min +Histogram: 1 0 1 0 0 0 0 0 1 1 + +Total # of neighbors = 74 +Ave neighs/atom = 7.4 +Ave special neighs/atom = 3.6 +Neighbor list builds = 0 +Dangerous builds = 0 + +#write_restart config.${number}.* +Total wall time: 0:00:28 diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex1/log.27Nov18.duplex1.g++.1 b/examples/USER/cgdna/examples/oxDNA2/duplex1/log.27Nov18.duplex1.g++.1 deleted file mode 100644 index 2c09a4f99d74733ad2e782cf07ad0c85bb04e5f9..0000000000000000000000000000000000000000 --- a/examples/USER/cgdna/examples/oxDNA2/duplex1/log.27Nov18.duplex1.g++.1 +++ /dev/null @@ -1,178 +0,0 @@ -LAMMPS (27 Nov 2018) - using 1 OpenMP thread(s) per MPI task -variable number equal 1 -variable ofreq equal 1000 -variable efreq equal 1000 - -units lj - -dimension 3 - -newton off - -boundary p p p - -atom_style hybrid bond ellipsoid -atom_modify sort 0 1.0 - -# Pair interactions require lists of neighbours to be calculated -neighbor 1.0 bin -neigh_modify every 1 delay 0 check yes - -read_data data.duplex1 - orthogonal box = (-20 -20 -20) to (20 20 20) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 10 atoms - reading velocities ... - 10 velocities - 10 ellipsoids - scanning bonds ... - 2 = max bonds/atom - reading bonds ... - 8 bonds - 2 = max # of 1-2 neighbors - 2 = max # of 1-3 neighbors - 2 = max # of 1-4 neighbors - 4 = max # of special neighbors - -set atom * mass 3.1575 - 10 settings made for mass - -group all type 1 4 -10 atoms in group all - -# oxDNA bond interactions - FENE backbone -bond_style oxdna2/fene -bond_coeff * 2.0 0.25 0.7564 - -# oxDNA pair interactions -pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh -pair_coeff * * oxdna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 -pair_coeff * * oxdna2/stk seqav 0.1 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 -pair_coeff * * oxdna2/hbond seqav 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 1 4 oxdna2/hbond seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 2 3 oxdna2/hbond seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff * * oxdna2/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 -pair_coeff * * oxdna2/coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793 -pair_coeff * * oxdna2/dh 0.1 1.0 0.815 - -# NVE ensemble -fix 1 all nve/dot -#fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10 -#fix 1 all nve/asphere -#fix 2 all langevin 0.1 0.1 0.03 457145 angmom 10 - -timestep 1e-5 - -#comm_style tiled -#fix 3 all balance 10000 1.1 rcb - -#compute mol all chunk/atom molecule -#compute mychunk all vcm/chunk mol -#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector - -#dump pos all xyz ${ofreq} traj.${number}.xyz - -#compute quat all property/atom quatw quati quatj quatk -#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4] -#dump_modify quat sort id -#dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le" - -compute erot all erotate/asphere -compute ekin all ke -compute epot all pe -variable erot equal c_erot -variable ekin equal c_ekin -variable epot equal c_epot -variable etot equal c_erot+c_ekin+c_epot -fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes -fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes - -#dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz -#dump_modify out sort id -#dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le" - -run 10000 -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 2.6274 - ghost atom cutoff = 2.6274 - binsize = 1.3137, bins = 31 31 31 - 6 neighbor lists, perpetual/occasional/extra = 6 0 0 - (1) pair oxdna2/excv, perpetual - attributes: half, newton off - pair build: half/bin/newtoff - stencil: half/bin/3d/newtoff - bin: standard - (2) pair oxdna2/stk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (3) pair oxdna2/hbond, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (4) pair oxdna2/xstk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (5) pair oxdna2/coaxstk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (6) pair oxdna2/dh, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 3.023 | 3.023 | 3.023 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0 -1.4712768 0.009525411 -1.4617514 -5.8922361e-05 -1000 ekin = 0.00113086229080528 | erot = 0.0043101016040658 | epot = -14.6229549982368 | etot = -14.617514034342 -2000 ekin = 0.0044853322434243 | erot = 0.0171407706505008 | epot = -14.6391401372615 | etot = -14.6175140343675 -3000 ekin = 0.00995035259649284 | erot = 0.0381961780846485 | epot = -14.6656605650904 | etot = -14.6175140344093 -4000 ekin = 0.0173418024862054 | erot = 0.0669935184860634 | epot = -14.7018493554381 | etot = -14.6175140344659 -5000 ekin = 0.0264109356286075 | erot = 0.102878288094517 | epot = -14.7468032582586 | etot = -14.6175140345355 -6000 ekin = 0.0368533113591442 | erot = 0.14504542056987 | epot = -14.7994127665447 | etot = -14.6175140346157 -7000 ekin = 0.0483200640564843 | erot = 0.19256586251551 | epot = -14.8583999612756 | etot = -14.6175140347036 -8000 ekin = 0.0604312317605998 | erot = 0.24441787013151 | epot = -14.9223631366883 | etot = -14.6175140347962 -9000 ekin = 0.0727907119671751 | erot = 0.299521949931843 | epot = -14.989826696789 | etot = -14.6175140348899 -10000 ekin = 0.0850022498875221 | erot = 0.356777997217908 | epot = -15.0592942820869 | etot = -14.6175140349815 - 10000 0.006296463 -1.5144685 0.0085391004 -1.4974292 -0.00010794792 -Loop time of 0.149406 on 1 procs for 10000 steps with 10 atoms - -Performance: 57828.835 tau/day, 66931.522 timesteps/s -99.9% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.11971 | 0.11971 | 0.11971 | 0.0 | 80.12 -Bond | 0.0051196 | 0.0051196 | 0.0051196 | 0.0 | 3.43 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.0013614 | 0.0013614 | 0.0013614 | 0.0 | 0.91 -Output | 5.0068e-06 | 5.0068e-06 | 5.0068e-06 | 0.0 | 0.00 -Modify | 0.018941 | 0.018941 | 0.018941 | 0.0 | 12.68 -Other | | 0.004268 | | | 2.86 - -Nlocal: 10 ave 10 max 10 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 45 ave 45 max 45 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 45 -Ave neighs/atom = 4.5 -Ave special neighs/atom = 3.6 -Neighbor list builds = 0 -Dangerous builds = 0 - -#write_restart config.${number}.* -Total wall time: 0:00:00 diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex1/log.27Nov18.duplex1.g++.4 b/examples/USER/cgdna/examples/oxDNA2/duplex1/log.27Nov18.duplex1.g++.4 deleted file mode 100644 index a326248cdb10326f8d2eba31e6a63258ed985c1b..0000000000000000000000000000000000000000 --- a/examples/USER/cgdna/examples/oxDNA2/duplex1/log.27Nov18.duplex1.g++.4 +++ /dev/null @@ -1,178 +0,0 @@ -LAMMPS (27 Nov 2018) - using 1 OpenMP thread(s) per MPI task -variable number equal 1 -variable ofreq equal 1000 -variable efreq equal 1000 - -units lj - -dimension 3 - -newton off - -boundary p p p - -atom_style hybrid bond ellipsoid -atom_modify sort 0 1.0 - -# Pair interactions require lists of neighbours to be calculated -neighbor 1.0 bin -neigh_modify every 1 delay 0 check yes - -read_data data.duplex1 - orthogonal box = (-20 -20 -20) to (20 20 20) - 1 by 2 by 2 MPI processor grid - reading atoms ... - 10 atoms - reading velocities ... - 10 velocities - 10 ellipsoids - scanning bonds ... - 2 = max bonds/atom - reading bonds ... - 8 bonds - 2 = max # of 1-2 neighbors - 2 = max # of 1-3 neighbors - 2 = max # of 1-4 neighbors - 4 = max # of special neighbors - -set atom * mass 3.1575 - 10 settings made for mass - -group all type 1 4 -10 atoms in group all - -# oxDNA bond interactions - FENE backbone -bond_style oxdna2/fene -bond_coeff * 2.0 0.25 0.7564 - -# oxDNA pair interactions -pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh -pair_coeff * * oxdna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 -pair_coeff * * oxdna2/stk seqav 0.1 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 -pair_coeff * * oxdna2/hbond seqav 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 1 4 oxdna2/hbond seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 2 3 oxdna2/hbond seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff * * oxdna2/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 -pair_coeff * * oxdna2/coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793 -pair_coeff * * oxdna2/dh 0.1 1.0 0.815 - -# NVE ensemble -fix 1 all nve/dot -#fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10 -#fix 1 all nve/asphere -#fix 2 all langevin 0.1 0.1 0.03 457145 angmom 10 - -timestep 1e-5 - -#comm_style tiled -#fix 3 all balance 10000 1.1 rcb - -#compute mol all chunk/atom molecule -#compute mychunk all vcm/chunk mol -#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector - -#dump pos all xyz ${ofreq} traj.${number}.xyz - -#compute quat all property/atom quatw quati quatj quatk -#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4] -#dump_modify quat sort id -#dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le" - -compute erot all erotate/asphere -compute ekin all ke -compute epot all pe -variable erot equal c_erot -variable ekin equal c_ekin -variable epot equal c_epot -variable etot equal c_erot+c_ekin+c_epot -fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes -fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes - -#dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz -#dump_modify out sort id -#dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le" - -run 10000 -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 2.6274 - ghost atom cutoff = 2.6274 - binsize = 1.3137, bins = 31 31 31 - 6 neighbor lists, perpetual/occasional/extra = 6 0 0 - (1) pair oxdna2/excv, perpetual - attributes: half, newton off - pair build: half/bin/newtoff - stencil: half/bin/3d/newtoff - bin: standard - (2) pair oxdna2/stk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (3) pair oxdna2/hbond, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (4) pair oxdna2/xstk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (5) pair oxdna2/coaxstk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (6) pair oxdna2/dh, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 7.652 | 7.834 | 8.016 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0 -1.4712768 0.009525411 -1.4617514 -5.8922361e-05 -1000 ekin = 0.00113086229080478 | erot = 0.00431010160406708 | epot = -14.6229549982368 | etot = -14.617514034342 -2000 ekin = 0.00448533224342286 | erot = 0.0171407706505013 | epot = -14.6391401372615 | etot = -14.6175140343675 -3000 ekin = 0.0099503525964896 | erot = 0.0381961780846438 | epot = -14.6656605650904 | etot = -14.6175140344093 -4000 ekin = 0.0173418024861991 | erot = 0.0669935184860479 | epot = -14.7018493554381 | etot = -14.6175140344659 -5000 ekin = 0.0264109356285965 | erot = 0.102878288094482 | epot = -14.7468032582586 | etot = -14.6175140345355 -6000 ekin = 0.0368533113591268 | erot = 0.145045420569809 | epot = -14.7994127665446 | etot = -14.6175140346156 -7000 ekin = 0.0483200640564584 | erot = 0.192565862515413 | epot = -14.8583999612755 | etot = -14.6175140347036 -8000 ekin = 0.0604312317605635 | erot = 0.24441787013137 | epot = -14.9223631366881 | etot = -14.6175140347962 -9000 ekin = 0.072790711967127 | erot = 0.299521949931654 | epot = -14.9898266967887 | etot = -14.6175140348899 -10000 ekin = 0.0850022498874609 | erot = 0.356777997217666 | epot = -15.0592942820866 | etot = -14.6175140349815 - 10000 0.006296463 -1.5144685 0.0085391004 -1.4974292 -0.00010794792 -Loop time of 0.14583 on 4 procs for 10000 steps with 10 atoms - -Performance: 59247.054 tau/day, 68572.979 timesteps/s -97.5% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.0034175 | 0.055587 | 0.10059 | 17.9 | 38.12 -Bond | 0.00064635 | 0.002131 | 0.0035357 | 2.5 | 1.46 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.014538 | 0.014932 | 0.015271 | 0.2 | 10.24 -Output | 5.7459e-05 | 5.7697e-05 | 5.7936e-05 | 0.0 | 0.04 -Modify | 0.0012829 | 0.0063873 | 0.011321 | 5.2 | 4.38 -Other | | 0.06674 | | | 45.76 - -Nlocal: 2.5 ave 5 max 0 min -Histogram: 1 0 1 0 0 0 0 0 1 1 -Nghost: 7.5 ave 10 max 5 min -Histogram: 1 0 1 0 0 0 0 0 1 1 -Neighs: 18.5 ave 35 max 0 min -Histogram: 1 0 1 0 0 0 0 0 1 1 - -Total # of neighbors = 74 -Ave neighs/atom = 7.4 -Ave special neighs/atom = 3.6 -Neighbor list builds = 0 -Dangerous builds = 0 - -#write_restart config.${number}.* -Total wall time: 0:00:00 diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex2/data.duplex2 b/examples/USER/cgdna/examples/oxDNA2/duplex2/data.duplex2 index 6547def9108674e1b8c598bb3d1c20401aeb70b5..72872d431ad9d96b36c3ee30761cf4015417f41b 100644 --- a/examples/USER/cgdna/examples/oxDNA2/duplex2/data.duplex2 +++ b/examples/USER/cgdna/examples/oxDNA2/duplex2/data.duplex2 @@ -38,7 +38,7 @@ Atoms 15 3 4.860249842674773e-01 3.518234140414733e-01 3.897628551303119e-01 2 1 1 16 4 5.999999999999995e-01 -3.330669073875470e-17 -3.330669073875470e-16 2 1 1 -# Atom-ID, translational, rotational velocity +# Atom-ID, translational velocity, angular momentum Velocities 1 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex2/in.duplex2 b/examples/USER/cgdna/examples/oxDNA2/duplex2/in.duplex2 index 3d4393e09b43c035f7b1b64902fda4e6dc01d472..3850dfcedf18aa2bb7fbae4b189d092cc9d6b1dc 100644 --- a/examples/USER/cgdna/examples/oxDNA2/duplex2/in.duplex2 +++ b/examples/USER/cgdna/examples/oxDNA2/duplex2/in.duplex2 @@ -1,7 +1,7 @@ variable number equal 2 variable ofreq equal 1000 variable efreq equal 1000 - +variable T equal 0.1 units lj dimension 3 @@ -30,19 +30,19 @@ bond_coeff * 2.0 0.25 0.7564 # oxDNA pair interactions pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh pair_coeff * * oxdna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 -pair_coeff * * oxdna2/stk seqav 0.1 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/stk seqav ${T} 1.3523 2.6717 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 pair_coeff * * oxdna2/hbond seqav 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 pair_coeff 1 4 oxdna2/hbond seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 pair_coeff 2 3 oxdna2/hbond seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 pair_coeff * * oxdna2/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 pair_coeff * * oxdna2/coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793 -pair_coeff * * oxdna2/dh 0.1 1.0 0.815 +pair_coeff * * oxdna2/dh ${T} 1.0 0.815 # NVE ensemble #fix 1 all nve/dot -fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10 +fix 1 all nve/dotc/langevin ${T} ${T} 0.03 457145 angmom 10 #fix 1 all nve/asphere -#fix 2 all langevin 0.1 0.1 0.03 457145 angmom 10 +#fix 2 all langevin ${T} ${T} 0.03 457145 angmom 10 timestep 1e-5 @@ -73,6 +73,6 @@ fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${e #dump_modify out sort id #dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le" -run 10000 +run 1000000 #write_restart config.${number}.* diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex2/log.18Jun19.duplex2.g++.1 b/examples/USER/cgdna/examples/oxDNA2/duplex2/log.18Jun19.duplex2.g++.1 new file mode 100644 index 0000000000000000000000000000000000000000..e4478a89420f1e46ce79711508a403c2f60d856c --- /dev/null +++ b/examples/USER/cgdna/examples/oxDNA2/duplex2/log.18Jun19.duplex2.g++.1 @@ -0,0 +1,1173 @@ +LAMMPS (18 Jun 2019) +variable number equal 2 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 0.1 +units lj + +dimension 3 + +newton off + +boundary p p p + +atom_style hybrid bond ellipsoid +atom_modify sort 0 1.0 + +# Pair interactions require lists of neighbours to be calculated +neighbor 1.0 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex2 + orthogonal box = (-20 -20 -20) to (20 20 20) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 16 atoms + reading velocities ... + 16 velocities + 16 ellipsoids + scanning bonds ... + 2 = max bonds/atom + reading bonds ... + 13 bonds + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 6 = max # of special neighbors + special bonds CPU = 0.000103 secs + read_data CPU = 0.00215 secs + +set atom * mass 3.1575 + 16 settings made for mass + +group all type 1 4 +16 atoms in group all + +# oxDNA bond interactions - FENE backbone +bond_style oxdna2/fene +bond_coeff * 2.0 0.25 0.7564 + +# oxDNA pair interactions +pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh +pair_coeff * * oxdna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 +pair_coeff * * oxdna2/stk seqav ${T} 1.3523 2.6717 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/stk seqav 0.1 1.3523 2.6717 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/hbond seqav 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 1 4 oxdna2/hbond seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 2 3 oxdna2/hbond seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff * * oxdna2/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 +pair_coeff * * oxdna2/coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793 +pair_coeff * * oxdna2/dh ${T} 1.0 0.815 +pair_coeff * * oxdna2/dh 0.1 1.0 0.815 + +# NVE ensemble +#fix 1 all nve/dot +fix 1 all nve/dotc/langevin ${T} ${T} 0.03 457145 angmom 10 +fix 1 all nve/dotc/langevin 0.1 ${T} 0.03 457145 angmom 10 +fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10 +#fix 1 all nve/asphere +#fix 2 all langevin ${T} ${T} 0.03 457145 angmom 10 + +timestep 1e-5 + +#comm_style tiled +#fix 3 all balance 10000 1.1 rcb + +#compute mol all chunk/atom molecule +#compute mychunk all vcm/chunk mol +#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector + +#dump pos all xyz ${ofreq} traj.${number}.xyz + +#compute quat all property/atom quatw quati quatj quatk +#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4] +#dump_modify quat sort id +#dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le" + +compute erot all erotate/asphere +compute ekin all ke +compute epot all pe +variable erot equal c_erot +variable ekin equal c_ekin +variable epot equal c_epot +variable etot equal c_erot+c_ekin+c_epot +fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes +fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes + +#dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz +#dump_modify out sort id +#dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le" + +run 1000000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.6274 + ghost atom cutoff = 2.6274 + binsize = 1.3137, bins = 31 31 31 + 6 neighbor lists, perpetual/occasional/extra = 6 0 0 + (1) pair oxdna2/excv, perpetual + attributes: half, newton off + pair build: half/bin/newtoff + stencil: half/bin/3d/newtoff + bin: standard + (2) pair oxdna2/stk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (3) pair oxdna2/hbond, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (4) pair oxdna2/xstk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (5) pair oxdna2/coaxstk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (6) pair oxdna2/dh, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 3.025 | 3.025 | 3.025 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -1.5358787 0.0096742456 -1.5262045 1.0127369e-05 +1000 ekin = 1.54282272464468 | erot = 1.71757897250772 | epot = -24.4403527731341 | etot = -21.1799510759817 +2000 ekin = 1.86109566690716 | erot = 1.93804145796026 | epot = -24.3759816748265 | etot = -20.5768445499591 +3000 ekin = 2.68769182431188 | erot = 2.14559269500086 | epot = -24.2916556822451 | etot = -19.4583711629324 +4000 ekin = 2.04710303757243 | erot = 1.48774072590987 | epot = -24.190371461807 | etot = -20.6555276983247 +5000 ekin = 1.77654023802719 | erot = 2.53418650522101 | epot = -24.1246365663843 | etot = -19.8139098231361 +6000 ekin = 3.12253137872527 | erot = 2.04028266818831 | epot = -24.0491248750916 | etot = -18.8863108281781 +7000 ekin = 3.22418765752177 | erot = 2.72037570174022 | epot = -23.9458569915548 | etot = -18.0012936322928 +8000 ekin = 2.83204202112963 | erot = 2.67060276413776 | epot = -23.9211291529766 | etot = -18.4184843677092 +9000 ekin = 2.69585642754481 | erot = 2.59559820250212 | epot = -23.8340823338302 | etot = -18.5426277037833 +10000 ekin = 2.66058119525512 | erot = 1.95965933336077 | epot = -23.7132443170725 | etot = -19.0930037884567 +11000 ekin = 2.34346978235591 | erot = 2.0608750207871 | epot = -23.5779637301072 | etot = -19.1736189269642 +12000 ekin = 2.71430148816282 | erot = 2.08352509995717 | epot = -23.4639027443831 | etot = -18.6660761562631 +13000 ekin = 2.61978682102879 | erot = 2.37135270083347 | epot = -23.3602247027812 | etot = -18.3690851809189 +14000 ekin = 3.07648218347461 | erot = 2.513719767243 | epot = -23.2345584968309 | etot = -17.6443565461133 +15000 ekin = 2.98155804409324 | erot = 1.87766202539412 | epot = -23.0833749664029 | etot = -18.2241548969156 +16000 ekin = 2.18215330648447 | erot = 2.12621179836828 | epot = -22.9601160092383 | etot = -18.6517509043856 +17000 ekin = 1.85636180329758 | erot = 2.31208745603367 | epot = -22.8022922969143 | etot = -18.633843037583 +18000 ekin = 2.26768559168017 | erot = 1.2389450409061 | epot = -22.668242963885 | etot = -19.1616123312987 +19000 ekin = 2.41605854545852 | erot = 2.44791952321404 | epot = -22.5387095337131 | etot = -17.6747314650405 +20000 ekin = 2.51175765558337 | erot = 2.15047735899709 | epot = -22.3909493829452 | etot = -17.7287143683647 +21000 ekin = 2.9915110961596 | erot = 2.41132105778464 | epot = -22.5047205397251 | etot = -17.1018883857809 +22000 ekin = 3.06067007914886 | erot = 1.83986675392832 | epot = -22.6049739626141 | etot = -17.7044371295369 +23000 ekin = 2.66061083480474 | erot = 2.22251362834379 | epot = -22.5979829967718 | etot = -17.7148585336233 +24000 ekin = 2.65745533322327 | erot = 2.79344397300952 | epot = -22.5688422615674 | etot = -17.1179429553346 +25000 ekin = 2.30064465907917 | erot = 2.20975367009042 | epot = -22.5633453862602 | etot = -18.0529470570906 +26000 ekin = 1.6282588103248 | erot = 2.51914272742421 | epot = -22.6015006270016 | etot = -18.4540990892526 +27000 ekin = 1.76021840072103 | erot = 3.70719293889859 | epot = -22.6409357152274 | etot = -17.1735243756077 +28000 ekin = 2.28064774169505 | erot = 2.34192414128161 | epot = -22.7124772012735 | etot = -18.0899053182968 +29000 ekin = 2.05883865245349 | erot = 1.85387249117169 | epot = -22.7242388348361 | etot = -18.811527691211 +30000 ekin = 2.41090888362676 | erot = 1.86304539977924 | epot = -22.6876650006964 | etot = -18.4137107172904 +31000 ekin = 2.76955959719985 | erot = 2.74117025737249 | epot = -22.6962463526981 | etot = -17.1855164981257 +32000 ekin = 2.08562644954365 | erot = 2.81609166367558 | epot = -22.7309387973059 | etot = -17.8292206840867 +33000 ekin = 2.08306771838837 | erot = 3.6412168312574 | epot = -22.671701882331 | etot = -16.9474173326852 +34000 ekin = 2.32648544880974 | erot = 3.09480128654123 | epot = -22.5637155764017 | etot = -17.1424288410507 +35000 ekin = 2.32492461599899 | erot = 2.02549181832456 | epot = -22.4811871522455 | etot = -18.1307707179219 +36000 ekin = 1.9160219633488 | erot = 1.97655634076097 | epot = -22.3849871062612 | etot = -18.4924088021514 +37000 ekin = 1.57338784336504 | erot = 2.62872199467344 | epot = -22.3528406869297 | etot = -18.1507308488912 +38000 ekin = 2.21547906806797 | erot = 2.89630123965964 | epot = -22.3056616105138 | etot = -17.1938813027862 +39000 ekin = 2.55049061085212 | erot = 2.46486573403212 | epot = -22.2602280028032 | etot = -17.244871657919 +40000 ekin = 2.25628181110086 | erot = 1.87515483835113 | epot = -22.2878959489406 | etot = -18.1564592994886 +41000 ekin = 2.46478791133629 | erot = 2.50742704532316 | epot = -22.3614598606398 | etot = -17.3892449039804 +42000 ekin = 2.69217693496336 | erot = 2.04021031621289 | epot = -22.3505245167544 | etot = -17.6181372655782 +43000 ekin = 2.40211339309477 | erot = 1.6668978842528 | epot = -22.353509525279 | etot = -18.2844982479314 +44000 ekin = 2.30891568897327 | erot = 2.40213237626172 | epot = -22.3871831090405 | etot = -17.6761350438055 +45000 ekin = 1.83275065976638 | erot = 2.26068140262528 | epot = -22.4994702091406 | etot = -18.406038146749 +46000 ekin = 1.97585087518641 | erot = 3.0186371421683 | epot = -22.4902643909032 | etot = -17.4957763735485 +47000 ekin = 1.30702141485601 | erot = 1.99592830992523 | epot = -22.4679405795691 | etot = -19.1649908547879 +48000 ekin = 2.58893650014613 | erot = 1.90050780837457 | epot = -22.5072015009757 | etot = -18.017757192455 +49000 ekin = 2.30293607053961 | erot = 2.71885537559561 | epot = -22.5026363414396 | etot = -17.4808448953044 +50000 ekin = 2.47053682632632 | erot = 3.4216531112208 | epot = -22.415032340787 | etot = -16.5228424032399 +51000 ekin = 2.70972992123879 | erot = 1.4301791663753 | epot = -22.3056750708571 | etot = -18.165765983243 +52000 ekin = 3.01390456844682 | erot = 1.97787470370191 | epot = -22.2827481318966 | etot = -17.2909688597479 +53000 ekin = 2.43796472406694 | erot = 4.25598325759163 | epot = -22.2611961774508 | etot = -15.5672481957922 +54000 ekin = 2.47286167616923 | erot = 2.3677730007818 | epot = -22.243519577301 | etot = -17.40288490035 +55000 ekin = 2.25994505035907 | erot = 1.91872181759988 | epot = -22.2996523252175 | etot = -18.1209854572585 +56000 ekin = 2.3461223108806 | erot = 2.20461695689782 | epot = -22.370356062429 | etot = -17.8196167946505 +57000 ekin = 2.51587877543148 | erot = 2.87451767129977 | epot = -22.4723343857415 | etot = -17.0819379390103 +58000 ekin = 2.49925674722554 | erot = 2.80569508565646 | epot = -22.5303780310556 | etot = -17.2254261981736 +59000 ekin = 2.75080755995156 | erot = 2.17181245800364 | epot = -22.5861118023788 | etot = -17.6634917844236 +60000 ekin = 3.2849676836621 | erot = 1.98487748777051 | epot = -22.5789662701264 | etot = -17.3091210986938 +61000 ekin = 2.4147550327795 | erot = 1.80972454908232 | epot = -22.5207352876114 | etot = -18.2962557057495 +62000 ekin = 2.82665653061546 | erot = 1.68517769072779 | epot = -22.4078181490349 | etot = -17.8959839276917 +63000 ekin = 3.70002607874218 | erot = 1.92704686824234 | epot = -22.2626867402007 | etot = -16.6356137932161 +64000 ekin = 3.61736288982706 | erot = 3.03600982585025 | epot = -22.2659045523542 | etot = -15.6125318366769 +65000 ekin = 3.40363639902008 | erot = 3.89044870099903 | epot = -22.2274777177663 | etot = -14.9333926177472 +66000 ekin = 2.94418257190202 | erot = 2.45963190668857 | epot = -22.1363667635561 | etot = -16.7325522849655 +67000 ekin = 2.60477940218663 | erot = 2.10479080523513 | epot = -22.038362895265 | etot = -17.3287926878432 +68000 ekin = 2.57158327795866 | erot = 2.46431755410219 | epot = -22.0244560205645 | etot = -16.9885551885036 +69000 ekin = 2.43845102321476 | erot = 2.85996177461682 | epot = -22.0620804569545 | etot = -16.7636676591229 +70000 ekin = 3.08348233524936 | erot = 2.49640850205841 | epot = -22.1433186271748 | etot = -16.563427789867 +71000 ekin = 2.5576093427884 | erot = 2.50957641127969 | epot = -22.2697187660694 | etot = -17.2025330120013 +72000 ekin = 1.7831483145096 | erot = 2.52806261120156 | epot = -22.3815818044114 | etot = -18.0703708787002 +73000 ekin = 1.86053585113659 | erot = 2.3350857968737 | epot = -22.4387359493251 | etot = -18.2431143013148 +74000 ekin = 3.14016175467449 | erot = 2.13186507521504 | epot = -22.447062887188 | etot = -17.1750360572984 +75000 ekin = 2.60368665360454 | erot = 2.18680067560206 | epot = -22.4438479629936 | etot = -17.653360633787 +76000 ekin = 1.9633244939079 | erot = 1.96057322365503 | epot = -22.4704022140376 | etot = -18.5465044964747 +77000 ekin = 2.09841107775422 | erot = 2.1471460143176 | epot = -22.4970899098551 | etot = -18.2515328177832 +78000 ekin = 2.49484391610508 | erot = 2.50538853212234 | epot = -22.4472882748805 | etot = -17.4470558266531 +79000 ekin = 3.10058476014063 | erot = 2.47637061915656 | epot = -22.3558276087081 | etot = -16.7788722294109 +80000 ekin = 2.52610159631253 | erot = 1.89085194000216 | epot = -22.2951000287249 | etot = -17.8781464924102 +81000 ekin = 2.34286765202483 | erot = 2.2376810918426 | epot = -22.2933034850974 | etot = -17.71275474123 +82000 ekin = 1.55517061572748 | erot = 2.02195112736337 | epot = -22.2470532436032 | etot = -18.6699315005123 +83000 ekin = 2.27421747802727 | erot = 3.34135950792192 | epot = -22.2406089881454 | etot = -16.6250320021963 +84000 ekin = 2.91603956429582 | erot = 2.09861057599124 | epot = -22.2305865946953 | etot = -17.2159364544083 +85000 ekin = 3.17172070756641 | erot = 2.91883241347319 | epot = -22.2381339647476 | etot = -16.147580843708 +86000 ekin = 3.48918734688943 | erot = 2.79711547316344 | epot = -22.2890012778608 | etot = -16.0026984578079 +87000 ekin = 3.648834525211 | erot = 2.30637362835037 | epot = -22.2817018896603 | etot = -16.3264937360989 +88000 ekin = 3.16156585935194 | erot = 2.24503314085539 | epot = -22.2225172277202 | etot = -16.8159182275129 +89000 ekin = 3.32092350591891 | erot = 1.79966969251215 | epot = -22.1549711261911 | etot = -17.03437792776 +90000 ekin = 2.41383485147934 | erot = 2.22694238351369 | epot = -21.9352492588881 | etot = -17.294472023895 +91000 ekin = 1.87769980964557 | erot = 2.50898156232204 | epot = -21.766796868726 | etot = -17.3801154967584 +92000 ekin = 2.06420930396832 | erot = 2.23853979300919 | epot = -21.6902828653619 | etot = -17.3875337683844 +93000 ekin = 1.94960374605101 | erot = 3.00245663654886 | epot = -21.6771969695753 | etot = -16.7251365869754 +94000 ekin = 2.07633340602167 | erot = 3.38669471112637 | epot = -21.7794316475531 | etot = -16.3164035304051 +95000 ekin = 2.09307446139111 | erot = 2.0811295310408 | epot = -21.9165143849258 | etot = -17.7423103924939 +96000 ekin = 2.66782345206074 | erot = 1.87453507536254 | epot = -21.9748225431664 | etot = -17.4324640157432 +97000 ekin = 1.93962158410337 | erot = 2.81228342262069 | epot = -22.0301811391172 | etot = -17.2782761323932 +98000 ekin = 1.98651083318125 | erot = 2.05358325550364 | epot = -22.1050988415859 | etot = -18.065004752901 +99000 ekin = 2.50729461715162 | erot = 3.55227490812968 | epot = -22.2148658268239 | etot = -16.1552963015426 +100000 ekin = 1.87954195221303 | erot = 2.38994009743578 | epot = -22.3826768493088 | etot = -18.11319479966 +101000 ekin = 1.66917867676911 | erot = 3.61296864361924 | epot = -22.4122779848186 | etot = -17.1301306644303 +102000 ekin = 1.63707836649616 | erot = 3.33958463197985 | epot = -22.3664797586262 | etot = -17.3898167601502 +103000 ekin = 2.00216132457488 | erot = 2.34409134088738 | epot = -22.338100531932 | etot = -17.9918478664698 +104000 ekin = 2.03704734920245 | erot = 2.74903331701925 | epot = -22.3478074938274 | etot = -17.5617268276057 +105000 ekin = 1.85601249652044 | erot = 2.00020228548217 | epot = -22.2937670136133 | etot = -18.4375522316107 +106000 ekin = 1.70582694215149 | erot = 1.90992656339968 | epot = -22.3252996603125 | etot = -18.7095461547614 +107000 ekin = 2.61183521416777 | erot = 1.56756438600251 | epot = -22.3815585845482 | etot = -18.2021589843779 +108000 ekin = 2.13345133147477 | erot = 2.1967764492834 | epot = -22.2873637709221 | etot = -17.9571359901639 +109000 ekin = 2.23517703897427 | erot = 2.12289589403282 | epot = -22.1519605830327 | etot = -17.7938876500256 +110000 ekin = 1.66340581480182 | erot = 2.52573727214601 | epot = -22.1681066766204 | etot = -17.9789635896725 +111000 ekin = 2.28529122032929 | erot = 2.24044883756493 | epot = -22.1711980210611 | etot = -17.6454579631669 +112000 ekin = 2.60405127944181 | erot = 2.43646974545776 | epot = -22.1582164438795 | etot = -17.11769541898 +113000 ekin = 2.40208651796091 | erot = 3.06270264515793 | epot = -22.1587051510952 | etot = -16.6939159879764 +114000 ekin = 2.34302229470158 | erot = 2.30426477746864 | epot = -22.1439772736805 | etot = -17.4966902015103 +115000 ekin = 1.69616053999229 | erot = 3.11049212247371 | epot = -22.1736739038021 | etot = -17.3670212413361 +116000 ekin = 1.51961045217859 | erot = 2.22203808801726 | epot = -22.2355447345615 | etot = -18.4938961943657 +117000 ekin = 1.69355164638512 | erot = 2.33913072714747 | epot = -22.2671845473364 | etot = -18.2345021738038 +118000 ekin = 2.1960991163694 | erot = 2.33815079858085 | epot = -22.2453229868293 | etot = -17.7110730718791 +119000 ekin = 2.55982892523823 | erot = 2.47378749563683 | epot = -22.2824155531543 | etot = -17.2487991322793 +120000 ekin = 1.76091001620491 | erot = 2.1741296357231 | epot = -22.2369948282136 | etot = -18.3019551762855 +121000 ekin = 2.80671234452976 | erot = 2.30128219469303 | epot = -22.2260257995407 | etot = -17.1180312603179 +122000 ekin = 3.23136903340218 | erot = 3.30036165167127 | epot = -22.2515019863338 | etot = -15.7197713012603 +123000 ekin = 2.8561114897291 | erot = 3.24294818442618 | epot = -22.2018342366988 | etot = -16.1027745625435 +124000 ekin = 2.14842162472016 | erot = 2.7693802805091 | epot = -22.0303368839078 | etot = -17.1125349786785 +125000 ekin = 1.83317468651689 | erot = 1.37271219749613 | epot = -21.8885764971633 | etot = -18.6826896131502 +126000 ekin = 2.45181092117661 | erot = 3.08753876167365 | epot = -21.8912653158441 | etot = -16.3519156329938 +127000 ekin = 2.39800706812202 | erot = 2.35255982488708 | epot = -21.8786845575463 | etot = -17.1281176645372 +128000 ekin = 2.72073389273301 | erot = 1.81206134758344 | epot = -21.8246886433981 | etot = -17.2918934030816 +129000 ekin = 2.76648233159587 | erot = 2.90133130407443 | epot = -21.9103698595755 | etot = -16.2425562239052 +130000 ekin = 3.26919771496399 | erot = 2.56804213542044 | epot = -22.0468205769693 | etot = -16.2095807265849 +131000 ekin = 2.65797021501453 | erot = 2.51912811588696 | epot = -22.1046945041584 | etot = -16.9275961732569 +132000 ekin = 2.60615175826329 | erot = 3.39821871959342 | epot = -22.1393658191679 | etot = -16.1349953413112 +133000 ekin = 2.01702653257964 | erot = 2.88164356754679 | epot = -22.1083395633022 | etot = -17.2096694631758 +134000 ekin = 1.62732528940444 | erot = 1.66916296573806 | epot = -22.0617984863721 | etot = -18.7653102312296 +135000 ekin = 2.44472224525446 | erot = 2.12100291286044 | epot = -22.0290071826116 | etot = -17.4632820244967 +136000 ekin = 2.29361895961086 | erot = 3.04813516280966 | epot = -21.9240579822781 | etot = -16.5823038598575 +137000 ekin = 2.71943103843212 | erot = 2.46250134466529 | epot = -21.759346222065 | etot = -16.5774138389676 +138000 ekin = 3.29026615453928 | erot = 1.74005246857097 | epot = -21.7424803627639 | etot = -16.7121617396537 +139000 ekin = 2.76078280183931 | erot = 1.72093988964439 | epot = -21.8915740702781 | etot = -17.4098513787944 +140000 ekin = 2.72717929836212 | erot = 2.46093572161851 | epot = -21.9730696792527 | etot = -16.784954659272 +141000 ekin = 2.79178566984556 | erot = 2.45152416051809 | epot = -21.9760531770405 | etot = -16.7327433466769 +142000 ekin = 3.51808959230238 | erot = 3.47662361887462 | epot = -21.9144706671159 | etot = -14.9197574559389 +143000 ekin = 2.56674276565954 | erot = 2.02320192154355 | epot = -21.887847774869 | etot = -17.2979030876659 +144000 ekin = 3.71876753045239 | erot = 3.03518010984555 | epot = -21.8693810552709 | etot = -15.115433414973 +145000 ekin = 3.61067898932004 | erot = 2.70461629179152 | epot = -21.7768865247848 | etot = -15.4615912436733 +146000 ekin = 3.85672431702576 | erot = 2.48360222237068 | epot = -21.7383083831155 | etot = -15.3979818437191 +147000 ekin = 3.26264642879795 | erot = 2.07790943830875 | epot = -21.612808589745 | etot = -16.2722527226383 +148000 ekin = 2.49411629896921 | erot = 1.64570933977901 | epot = -21.3601881264357 | etot = -17.2203624876875 +149000 ekin = 2.73353556199719 | erot = 2.27529903215971 | epot = -21.180923940444 | etot = -16.1720893462871 +150000 ekin = 2.6282457385967 | erot = 2.90058901460194 | epot = -21.0864924194498 | etot = -15.5576576662512 +151000 ekin = 2.07954165316093 | erot = 2.1164125590575 | epot = -20.9951076802445 | etot = -16.7991534680261 +152000 ekin = 2.41868973763601 | erot = 2.60413735099777 | epot = -20.8520585412647 | etot = -15.8292314526309 +153000 ekin = 2.12569822788918 | erot = 2.25674944787518 | epot = -20.8874716791535 | etot = -16.5050240033891 +154000 ekin = 2.34486280100484 | erot = 2.61050919353092 | epot = -20.9924730886396 | etot = -16.0371010941038 +155000 ekin = 2.06912274657395 | erot = 3.0299583491991 | epot = -21.0207700832301 | etot = -15.921688987457 +156000 ekin = 2.03235057930374 | erot = 3.18386486882217 | epot = -20.8574059636368 | etot = -15.6411905155109 +157000 ekin = 2.3579061324469 | erot = 1.91132393217369 | epot = -20.8256173876826 | etot = -16.556387323062 +158000 ekin = 2.17332819176356 | erot = 2.47832446500284 | epot = -20.9206749462161 | etot = -16.2690222894497 +159000 ekin = 2.87139796431922 | erot = 2.29125458595932 | epot = -21.0425793637301 | etot = -15.8799268134516 +160000 ekin = 2.19495281512895 | erot = 2.37206762182712 | epot = -21.12868212155 | etot = -16.5616616845939 +161000 ekin = 2.13209841436583 | erot = 2.44149028746738 | epot = -21.2267263358883 | etot = -16.6531376340551 +162000 ekin = 1.75046056470489 | erot = 2.66847316377717 | epot = -21.2792984888785 | etot = -16.8603647603965 +163000 ekin = 2.22203312194875 | erot = 2.03600602857084 | epot = -21.4244626156303 | etot = -17.1664234651107 +164000 ekin = 2.74926161019501 | erot = 1.42936965542836 | epot = -21.5631783920293 | etot = -17.384547126406 +165000 ekin = 2.66465183950737 | erot = 2.28908630196103 | epot = -21.572272285795 | etot = -16.6185341443266 +166000 ekin = 3.29267065001881 | erot = 2.38564084157004 | epot = -21.5039232020267 | etot = -15.8256117104378 +167000 ekin = 3.03664818915841 | erot = 2.03669674074452 | epot = -21.5747204885882 | etot = -16.5013755586853 +168000 ekin = 3.16556842965113 | erot = 1.85206282714724 | epot = -21.6223493129218 | etot = -16.6047180561234 +169000 ekin = 2.24511985727904 | erot = 2.66889068764969 | epot = -21.5368970033532 | etot = -16.6228864584245 +170000 ekin = 2.43734116474603 | erot = 2.49716986363814 | epot = -21.3912465276853 | etot = -16.4567354993011 +171000 ekin = 1.90620260936893 | erot = 2.39687883544744 | epot = -21.3008997539566 | etot = -16.9978183091402 +172000 ekin = 2.87444998880216 | erot = 3.21713663160875 | epot = -21.2616188758685 | etot = -15.1700322554576 +173000 ekin = 2.74942738368889 | erot = 2.14120450530294 | epot = -21.2850360200821 | etot = -16.3944041310903 +174000 ekin = 2.4529377396394 | erot = 2.23261644076142 | epot = -21.3299047479428 | etot = -16.644350567542 +175000 ekin = 2.84864650053625 | erot = 2.37733794803682 | epot = -21.2943230039461 | etot = -16.068338555373 +176000 ekin = 2.13647755199109 | erot = 1.89602819204849 | epot = -21.3605335602015 | etot = -17.3280278161619 +177000 ekin = 2.57740970525463 | erot = 2.74252419383388 | epot = -21.3306809364134 | etot = -16.0107470373249 +178000 ekin = 1.83680522170069 | erot = 2.5856914127028 | epot = -21.2632846497336 | etot = -16.8407880153301 +179000 ekin = 2.51484018139121 | erot = 2.38459479892641 | epot = -21.325303559771 | etot = -16.4258685794534 +180000 ekin = 1.88523508330591 | erot = 2.46381998482447 | epot = -21.4811020579528 | etot = -17.1320469898224 +181000 ekin = 1.75689043588625 | erot = 3.04324017089631 | epot = -21.474228259015 | etot = -16.6740976522324 +182000 ekin = 1.56534231241504 | erot = 2.04864866727399 | epot = -21.4129540971941 | etot = -17.798963117505 +183000 ekin = 2.00287899563344 | erot = 2.82515065812734 | epot = -21.49258719815 | etot = -16.6645575443892 +184000 ekin = 2.68544625765532 | erot = 2.43626281495748 | epot = -21.6103862218356 | etot = -16.4886771492228 +185000 ekin = 2.99891111533195 | erot = 3.19602779235331 | epot = -21.6822175762628 | etot = -15.4872786685775 +186000 ekin = 3.18195376963592 | erot = 2.43765957688182 | epot = -21.7117512273523 | etot = -16.0921378808346 +187000 ekin = 2.64722090162018 | erot = 3.43145857630564 | epot = -21.6694156065006 | etot = -15.5907361285748 +188000 ekin = 2.8593721905413 | erot = 3.05764002667605 | epot = -21.6129263142805 | etot = -15.6959140970631 +189000 ekin = 2.64258352431382 | erot = 1.81957536948003 | epot = -21.5503774009301 | etot = -17.0882185071363 +190000 ekin = 2.2190608435254 | erot = 1.84740673329965 | epot = -21.5105703637082 | etot = -17.4441027868831 +191000 ekin = 2.27442549063464 | erot = 2.06581774328105 | epot = -21.4485511972947 | etot = -17.108307963379 +192000 ekin = 2.27419285809427 | erot = 3.10822480468651 | epot = -21.4844439428341 | etot = -16.1020262800533 +193000 ekin = 1.95256612457884 | erot = 1.88944690058107 | epot = -21.4719648319093 | etot = -17.6299518067494 +194000 ekin = 2.46290863552507 | erot = 2.02714246570739 | epot = -21.3483686370757 | etot = -16.8583175358433 +195000 ekin = 3.12615833704228 | erot = 2.09882827884293 | epot = -21.2854694780647 | etot = -16.0604828621794 +196000 ekin = 2.70126861243405 | erot = 2.51307250710585 | epot = -21.2052184052664 | etot = -15.9908772857265 +197000 ekin = 2.55113347479427 | erot = 2.07490331769114 | epot = -21.0379488001649 | etot = -16.4119120076795 +198000 ekin = 2.7091171175815 | erot = 1.79542986755821 | epot = -21.0311079948236 | etot = -16.5265610096839 +199000 ekin = 2.57086088527333 | erot = 2.33194065149168 | epot = -21.0448935828999 | etot = -16.1420920461349 +200000 ekin = 2.89149033048946 | erot = 1.42165157230865 | epot = -21.03770919399 | etot = -16.7245672911919 +201000 ekin = 2.68304721320748 | erot = 1.55647352804279 | epot = -21.0368254418007 | etot = -16.7973047005504 +202000 ekin = 2.2656487707054 | erot = 2.24246330836477 | epot = -20.9783437689148 | etot = -16.4702316898446 +203000 ekin = 2.11263799464235 | erot = 2.0311722239375 | epot = -20.9045528293636 | etot = -16.7607426107837 +204000 ekin = 2.10289033168206 | erot = 1.89431766090034 | epot = -20.917707897003 | etot = -16.9204999044206 +205000 ekin = 1.32594040742044 | erot = 2.12787440210413 | epot = -20.9650467335179 | etot = -17.5112319239933 +206000 ekin = 1.37942510627947 | erot = 2.255876437166 | epot = -20.9344799697865 | etot = -17.299178426341 +207000 ekin = 1.89707208497052 | erot = 1.80792832329628 | epot = -21.0372131039119 | etot = -17.3322126956451 +208000 ekin = 1.82394216235567 | erot = 3.24636401083921 | epot = -21.2905133091558 | etot = -16.2202071359609 +209000 ekin = 2.80235035495642 | erot = 2.34817422826193 | epot = -21.4119988544966 | etot = -16.2614742712782 +210000 ekin = 3.17268831077415 | erot = 3.11920168004874 | epot = -21.4880486169942 | etot = -15.1961586261713 +211000 ekin = 2.46911290485391 | erot = 2.09583435351186 | epot = -21.6131156278285 | etot = -17.0481683694628 +212000 ekin = 2.36983963899524 | erot = 1.93490727968814 | epot = -21.6916906588951 | etot = -17.3869437402117 +213000 ekin = 1.90089387455099 | erot = 2.5187405361218 | epot = -21.7688631446424 | etot = -17.3492287339696 +214000 ekin = 1.97453946438608 | erot = 2.49804990679736 | epot = -21.7968032544022 | etot = -17.3242138832188 +215000 ekin = 1.97170537707849 | erot = 3.1720109210939 | epot = -21.7980499435109 | etot = -16.6543336453385 +216000 ekin = 1.89064429395263 | erot = 1.88113651267029 | epot = -21.7625464985643 | etot = -17.9907656919414 +217000 ekin = 2.0626433286583 | erot = 1.95286476791462 | epot = -21.8181895344454 | etot = -17.8026814378725 +218000 ekin = 2.31967181974704 | erot = 1.6896622434335 | epot = -21.7699992955268 | etot = -17.7606652323462 +219000 ekin = 2.46739391618502 | erot = 2.20775453602831 | epot = -21.776978875084 | etot = -17.1018304228706 +220000 ekin = 1.73785505731585 | erot = 3.0372433480804 | epot = -21.7321393101048 | etot = -16.9570409047086 +221000 ekin = 1.778697043089 | erot = 2.7846909329313 | epot = -21.7425830987872 | etot = -17.1791951227669 +222000 ekin = 2.62634865011186 | erot = 2.86077326472522 | epot = -21.7007933593054 | etot = -16.2136714444683 +223000 ekin = 3.04431297723215 | erot = 1.94008328047868 | epot = -21.7188465939138 | etot = -16.734450336203 +224000 ekin = 2.71939424183677 | erot = 2.42480251627533 | epot = -21.6866518782312 | etot = -16.5424551201191 +225000 ekin = 2.02593449761365 | erot = 3.37613250979673 | epot = -21.6919775986917 | etot = -16.2899105912813 +226000 ekin = 2.36496088602628 | erot = 2.39060577783945 | epot = -21.7612411053054 | etot = -17.0056744414397 +227000 ekin = 2.73527371921374 | erot = 2.63040468048003 | epot = -21.8235720454426 | etot = -16.4578936457488 +228000 ekin = 2.09009153610323 | erot = 2.26861924367323 | epot = -21.8859446312141 | etot = -17.5272338514377 +229000 ekin = 1.80131280326501 | erot = 1.7963110804324 | epot = -21.9677974652423 | etot = -18.3701735815449 +230000 ekin = 2.77436270232913 | erot = 2.22792046726092 | epot = -21.9902739646399 | etot = -16.9879907950498 +231000 ekin = 3.15789416871844 | erot = 2.77494856675301 | epot = -21.9771750398138 | etot = -16.0443323043424 +232000 ekin = 1.86920525086143 | erot = 1.70617009970185 | epot = -22.0127465263534 | etot = -18.4373711757901 +233000 ekin = 1.75915660001321 | erot = 1.56505378532405 | epot = -21.9936912811375 | etot = -18.6694808958002 +234000 ekin = 2.33631680564953 | erot = 2.05523369254154 | epot = -21.9151391633044 | etot = -17.5235886651133 +235000 ekin = 1.95729755108493 | erot = 2.52297007842176 | epot = -21.8622583087295 | etot = -17.3819906792228 +236000 ekin = 2.26174488772854 | erot = 1.90926942275389 | epot = -21.8776848863915 | etot = -17.7066705759091 +237000 ekin = 2.48859859508474 | erot = 2.6489237604941 | epot = -21.9479801146397 | etot = -16.8104577590608 +238000 ekin = 2.21074117955686 | erot = 2.74245988956904 | epot = -22.0027094279364 | etot = -17.0495083588105 +239000 ekin = 2.72897236706913 | erot = 2.49153579775713 | epot = -22.0211522435864 | etot = -16.8006440787602 +240000 ekin = 3.10410575629688 | erot = 2.19185039149975 | epot = -21.9285399490843 | etot = -16.6325838012877 +241000 ekin = 3.04659381738443 | erot = 2.65407823399251 | epot = -21.8553999209703 | etot = -16.1547278695933 +242000 ekin = 2.22634814860329 | erot = 2.33710119371497 | epot = -21.778295180705 | etot = -17.2148458383868 +243000 ekin = 1.53739989500925 | erot = 2.804422651144 | epot = -21.7210994015014 | etot = -17.3792768553481 +244000 ekin = 1.91594160283678 | erot = 2.43897673315061 | epot = -21.6239948430905 | etot = -17.2690765071031 +245000 ekin = 1.9573212108497 | erot = 2.60792757585164 | epot = -21.4969890421964 | etot = -16.931740255495 +246000 ekin = 2.07155268659352 | erot = 2.40712847472271 | epot = -21.4555802858827 | etot = -16.9768991245664 +247000 ekin = 1.55687592357629 | erot = 2.27937051296287 | epot = -21.415801560854 | etot = -17.5795551243148 +248000 ekin = 1.83815644169539 | erot = 2.56757546633135 | epot = -21.4396063392852 | etot = -17.0338744312585 +249000 ekin = 1.79880701831597 | erot = 2.0439839568354 | epot = -21.5116552123395 | etot = -17.6688642371882 +250000 ekin = 1.6819474109243 | erot = 3.39458382990459 | epot = -21.5432862054069 | etot = -16.466754964578 +251000 ekin = 2.13148829031636 | erot = 3.25959517865089 | epot = -21.5335137503413 | etot = -16.142430281374 +252000 ekin = 2.05395839402013 | erot = 2.53819950912971 | epot = -21.5603119938518 | etot = -16.9681540907019 +253000 ekin = 1.65837982841157 | erot = 3.21084156386521 | epot = -21.5856483774528 | etot = -16.716426985176 +254000 ekin = 2.32607189562296 | erot = 3.10904441141191 | epot = -21.5835562113995 | etot = -16.1484399043647 +255000 ekin = 2.50516183463011 | erot = 2.76806754476897 | epot = -21.5622650070292 | etot = -16.2890356276301 +256000 ekin = 1.97348594928106 | erot = 2.62554900973971 | epot = -21.5549569513865 | etot = -16.9559219923657 +257000 ekin = 2.23010268129159 | erot = 3.26394503338319 | epot = -21.5756937773404 | etot = -16.0816460626656 +258000 ekin = 2.0447966409083 | erot = 1.84671550533958 | epot = -21.6926265414806 | etot = -17.8011143952327 +259000 ekin = 2.87403716266236 | erot = 2.7890686554313 | epot = -21.799948240906 | etot = -16.1368424228124 +260000 ekin = 2.90780294403218 | erot = 2.19263097772001 | epot = -21.8560884935551 | etot = -16.7556545718029 +261000 ekin = 2.76828016335186 | erot = 2.34066383431491 | epot = -21.904753347489 | etot = -16.7958093498223 +262000 ekin = 3.52268021990509 | erot = 1.77075610541266 | epot = -21.923252751046 | etot = -16.6298164257282 +263000 ekin = 3.08420493567484 | erot = 2.42539400967894 | epot = -21.8573813915989 | etot = -16.3477824462451 +264000 ekin = 2.24745015945595 | erot = 2.03541588430139 | epot = -21.8692313889178 | etot = -17.5863653451605 +265000 ekin = 1.92522220276231 | erot = 2.5003676829468 | epot = -21.7418152763709 | etot = -17.3162253906618 +266000 ekin = 2.39641107663208 | erot = 3.25288398956727 | epot = -21.6961161037834 | etot = -16.046821037584 +267000 ekin = 1.71111784450077 | erot = 2.23671058890166 | epot = -21.6618183077995 | etot = -17.7139898743971 +268000 ekin = 2.10089423119538 | erot = 3.22434301936133 | epot = -21.6199098144813 | etot = -16.2946725639246 +269000 ekin = 1.9625053447265 | erot = 2.78709438989466 | epot = -21.512378343547 | etot = -16.7627786089258 +270000 ekin = 2.11347862898579 | erot = 2.66955708081142 | epot = -21.4131997021519 | etot = -16.6301639923547 +271000 ekin = 2.18755627878071 | erot = 3.10635949745237 | epot = -21.231195119641 | etot = -15.9372793434079 +272000 ekin = 2.53142755489725 | erot = 2.28018838604503 | epot = -21.0716416692008 | etot = -16.2600257282585 +273000 ekin = 1.9364743445402 | erot = 1.99261296885892 | epot = -21.007557675667 | etot = -17.0784703622679 +274000 ekin = 1.91013630831847 | erot = 2.2120127665723 | epot = -21.0477834541013 | etot = -16.9256343792105 +275000 ekin = 1.79273258693701 | erot = 3.10050032804429 | epot = -21.0858519409205 | etot = -16.1926190259392 +276000 ekin = 3.35719138398128 | erot = 2.41111345420191 | epot = -21.0304226706007 | etot = -15.2621178324176 +277000 ekin = 2.41774397151369 | erot = 1.50719443697989 | epot = -20.9759671563228 | etot = -17.0510287478292 +278000 ekin = 2.53951758510302 | erot = 2.14756601555722 | epot = -20.9653070148297 | etot = -16.2782234141694 +279000 ekin = 1.90856122527452 | erot = 2.38982437581387 | epot = -20.9745429336076 | etot = -16.6761573325192 +280000 ekin = 2.37131544290542 | erot = 3.59489996493466 | epot = -20.85613421052 | etot = -14.8899188026799 +281000 ekin = 1.76889591811704 | erot = 1.7951894912658 | epot = -20.9289254822807 | etot = -17.3648400728979 +282000 ekin = 2.27070827347114 | erot = 3.05009551199377 | epot = -20.8916515658568 | etot = -15.5708477803919 +283000 ekin = 2.18685960365006 | erot = 2.20812220616949 | epot = -20.8474969045899 | etot = -16.4525150947704 +284000 ekin = 1.91940159973892 | erot = 2.20890146173499 | epot = -20.8751887573221 | etot = -16.7468856958482 +285000 ekin = 3.15509933694634 | erot = 1.80738796351619 | epot = -21.0554892608396 | etot = -16.0930019603771 +286000 ekin = 3.87415003559708 | erot = 1.83530883692693 | epot = -21.2366462656484 | etot = -15.5271873931244 +287000 ekin = 3.65191681280166 | erot = 2.913547855761 | epot = -21.3085830740657 | etot = -14.7431184055031 +288000 ekin = 3.25566521528532 | erot = 1.61409275051713 | epot = -21.3016538192157 | etot = -16.4318958534132 +289000 ekin = 2.57277357969492 | erot = 2.7865509468974 | epot = -21.2753452951968 | etot = -15.9160207686044 +290000 ekin = 2.70842209282674 | erot = 2.41918512811132 | epot = -21.2877903800065 | etot = -16.1601831590685 +291000 ekin = 2.06014704473036 | erot = 2.36104758138505 | epot = -21.2845199368975 | etot = -16.8633253107821 +292000 ekin = 2.28556270655109 | erot = 2.04929815389926 | epot = -21.3435089189608 | etot = -17.0086480585104 +293000 ekin = 2.24999256733429 | erot = 2.35234276421049 | epot = -21.4532864362272 | etot = -16.8509511046824 +294000 ekin = 2.93128079968628 | erot = 2.88901294012339 | epot = -21.5344832077337 | etot = -15.7141894679241 +295000 ekin = 2.66786158124138 | erot = 2.29144551421467 | epot = -21.6972562684637 | etot = -16.7379491730076 +296000 ekin = 2.20703931624838 | erot = 2.91798090137806 | epot = -21.7499994740518 | etot = -16.6249792564254 +297000 ekin = 2.17711857895463 | erot = 3.3139407196584 | epot = -21.7438418246471 | etot = -16.2527825260341 +298000 ekin = 2.91263821701566 | erot = 2.35687557807243 | epot = -21.7003108484957 | etot = -16.4307970534076 +299000 ekin = 3.16765240032233 | erot = 2.23927360570976 | epot = -21.8111744518828 | etot = -16.4042484458507 +300000 ekin = 3.29571242152463 | erot = 1.38932168050636 | epot = -21.8854995787115 | etot = -17.2004654766805 +301000 ekin = 2.38336849338668 | erot = 3.30873138065989 | epot = -21.9040100279112 | etot = -16.2119101538647 +302000 ekin = 2.92546415072637 | erot = 3.247691767578 | epot = -21.8700812142841 | etot = -15.6969252959798 +303000 ekin = 2.4103373416559 | erot = 2.62018947425678 | epot = -21.8591741279587 | etot = -16.828647312046 +304000 ekin = 2.22974120288231 | erot = 2.69525972032883 | epot = -21.7977946057185 | etot = -16.8727936825074 +305000 ekin = 2.37900884029014 | erot = 2.39016080950149 | epot = -21.7722637572341 | etot = -17.0030941074424 +306000 ekin = 1.9446171443063 | erot = 2.89927908625624 | epot = -21.772518921465 | etot = -16.9286226909024 +307000 ekin = 2.51296678773709 | erot = 2.07871985749639 | epot = -21.7145354205816 | etot = -17.1228487753482 +308000 ekin = 2.81300442192371 | erot = 2.63068774502107 | epot = -21.7059595575782 | etot = -16.2622673906334 +309000 ekin = 2.33295752921531 | erot = 2.12114847477695 | epot = -21.6789859227475 | etot = -17.2248799187552 +310000 ekin = 2.52283407385729 | erot = 3.21577684610766 | epot = -21.6977338722704 | etot = -15.9591229523054 +311000 ekin = 2.34905401714491 | erot = 3.03961744974846 | epot = -21.7112095513776 | etot = -16.3225380844842 +312000 ekin = 1.82668239636477 | erot = 3.25882975871633 | epot = -21.5839087054203 | etot = -16.4983965503392 +313000 ekin = 1.63596397844578 | erot = 2.08106491982899 | epot = -21.6088054377576 | etot = -17.8917765394829 +314000 ekin = 2.27268061655198 | erot = 2.56861774872119 | epot = -21.622333325343 | etot = -16.7810349600698 +315000 ekin = 2.53123691731374 | erot = 2.1324731770604 | epot = -21.7018350864597 | etot = -17.0381249920856 +316000 ekin = 1.99511026234591 | erot = 1.80085053236165 | epot = -21.7165753862862 | etot = -17.9206145915787 +317000 ekin = 2.11342130166581 | erot = 2.00931752224566 | epot = -21.7049091699378 | etot = -17.5821703460263 +318000 ekin = 2.29657040201996 | erot = 1.9218952520588 | epot = -21.6732020643863 | etot = -17.4547364103076 +319000 ekin = 1.98100978177984 | erot = 1.68241530251755 | epot = -21.5700337503682 | etot = -17.9066086660708 +320000 ekin = 2.46277902525288 | erot = 3.0707129249839 | epot = -21.5118277867106 | etot = -15.9783358364738 +321000 ekin = 1.8533722862421 | erot = 2.67441728470359 | epot = -21.5413634192757 | etot = -17.01357384833 +322000 ekin = 1.94543884879318 | erot = 3.3613066315754 | epot = -21.4649757180038 | etot = -16.1582302376352 +323000 ekin = 1.92582236335168 | erot = 2.08582462630249 | epot = -21.5020070864549 | etot = -17.4903600968007 +324000 ekin = 2.21385975174577 | erot = 2.45972054558752 | epot = -21.6040339423077 | etot = -16.9304536449744 +325000 ekin = 2.71973574551436 | erot = 2.37172075216282 | epot = -21.7154750081878 | etot = -16.6240185105106 +326000 ekin = 1.88834012476607 | erot = 1.92160793718507 | epot = -21.7697066104337 | etot = -17.9597585484825 +327000 ekin = 3.03100650626309 | erot = 1.66914039489952 | epot = -21.8474776692767 | etot = -17.1473307681141 +328000 ekin = 2.74123304387623 | erot = 1.9170666048058 | epot = -21.8856206551572 | etot = -17.2273210064752 +329000 ekin = 2.94158338898171 | erot = 3.13997083102765 | epot = -21.9406516192959 | etot = -15.8590973992865 +330000 ekin = 2.91669398329971 | erot = 2.01301123001111 | epot = -21.9369752911326 | etot = -17.0072700778218 +331000 ekin = 2.28417665381006 | erot = 2.04960167200569 | epot = -21.927160006304 | etot = -17.5933816804883 +332000 ekin = 2.4148148688836 | erot = 3.18178691603942 | epot = -21.9797962539673 | etot = -16.3831944690443 +333000 ekin = 2.45630818257634 | erot = 2.70954264697347 | epot = -22.0834375892948 | etot = -16.917586759745 +334000 ekin = 2.37347521855933 | erot = 2.99534828037212 | epot = -22.119902754337 | etot = -16.7510792554055 +335000 ekin = 2.11274250313861 | erot = 3.56585847378427 | epot = -22.1620352555629 | etot = -16.48343427864 +336000 ekin = 2.63429420241716 | erot = 2.12841745309053 | epot = -22.1384285356293 | etot = -17.3757168801216 +337000 ekin = 2.74014146566976 | erot = 2.73588205536329 | epot = -22.1194416289215 | etot = -16.6434181078884 +338000 ekin = 1.84480508690214 | erot = 2.23455733552335 | epot = -22.1965093971539 | etot = -18.1171469747284 +339000 ekin = 1.56183988387053 | erot = 2.489100411134 | epot = -22.2396203002948 | etot = -18.1886800052903 +340000 ekin = 1.46409027371678 | erot = 4.0512372950447 | epot = -22.1584645354502 | etot = -16.6431369666887 +341000 ekin = 1.68589245970878 | erot = 2.79353148184118 | epot = -22.1393063295445 | etot = -17.6598823879945 +342000 ekin = 1.9632055547669 | erot = 2.74455536956775 | epot = -22.2008946996018 | etot = -17.4931337752671 +343000 ekin = 2.66782090058793 | erot = 3.18156117072004 | epot = -22.2922370675599 | etot = -16.4428549962519 +344000 ekin = 1.78878469299216 | erot = 2.18063379585249 | epot = -22.3229742728833 | etot = -18.3535557840387 +345000 ekin = 1.540972096623 | erot = 1.85836807653953 | epot = -22.3669594635967 | etot = -18.9676192904341 +346000 ekin = 1.69306131915114 | erot = 1.80797582028411 | epot = -22.3312791976866 | etot = -18.8302420582514 +347000 ekin = 1.37617258934979 | erot = 2.61616357123582 | epot = -22.3534264320593 | etot = -18.3610902714737 +348000 ekin = 2.13829045790164 | erot = 2.85908731375532 | epot = -22.3464198630052 | etot = -17.3490420913483 +349000 ekin = 1.82945196641201 | erot = 1.97678849263654 | epot = -22.3619223728943 | etot = -18.5556819138458 +350000 ekin = 1.78944470920989 | erot = 2.50950790539659 | epot = -22.3467767277336 | etot = -18.0478241131271 +351000 ekin = 1.68749587286921 | erot = 2.81742906170281 | epot = -22.4171372510498 | etot = -17.9122123164778 +352000 ekin = 2.77021178817643 | erot = 2.15256178979697 | epot = -22.5877268787862 | etot = -17.6649533008128 +353000 ekin = 3.5651579503159 | erot = 1.46627940614144 | epot = -22.6396840781933 | etot = -17.608246721736 +354000 ekin = 3.44763260550689 | erot = 2.25092776011915 | epot = -22.5553143373262 | etot = -16.8567539717001 +355000 ekin = 2.03402845200418 | erot = 2.90906782343746 | epot = -22.5137132330461 | etot = -17.5706169576044 +356000 ekin = 2.10644486273696 | erot = 3.31938387624324 | epot = -22.5442634045104 | etot = -17.1184346655302 +357000 ekin = 2.76535001946383 | erot = 2.50873330135166 | epot = -22.52215971412 | etot = -17.2480763933045 +358000 ekin = 2.53751054023787 | erot = 2.26477084741189 | epot = -22.5103746530379 | etot = -17.7080932653881 +359000 ekin = 3.23570364771486 | erot = 2.52813698122051 | epot = -22.6019986378314 | etot = -16.838158008896 +360000 ekin = 2.59175576606819 | erot = 1.97223576668381 | epot = -22.6470028729806 | etot = -18.0830113402286 +361000 ekin = 2.61182361704566 | erot = 2.50385714239847 | epot = -22.6927829246934 | etot = -17.5771021652493 +362000 ekin = 2.38475515872101 | erot = 3.84233912950958 | epot = -22.6454854809905 | etot = -16.4183911927599 +363000 ekin = 2.88487115582968 | erot = 1.98709532428838 | epot = -22.5316518293815 | etot = -17.6596853492635 +364000 ekin = 2.24456282663807 | erot = 1.87857741688963 | epot = -22.4065988337859 | etot = -18.2834585902582 +365000 ekin = 2.04295690198209 | erot = 2.81008642631349 | epot = -22.2314366274422 | etot = -17.3783932991466 +366000 ekin = 2.266544192376 | erot = 1.95642386899595 | epot = -22.1933765521819 | etot = -17.97040849081 +367000 ekin = 2.81580114465084 | erot = 2.51878026336671 | epot = -22.2503978612043 | etot = -16.9158164531867 +368000 ekin = 2.81616947616975 | erot = 2.18673959088794 | epot = -22.3700662776457 | etot = -17.367157210588 +369000 ekin = 2.31685128708704 | erot = 2.8485166214536 | epot = -22.4347113127671 | etot = -17.2693434042264 +370000 ekin = 2.66633369096824 | erot = 2.10373843245294 | epot = -22.5097473869516 | etot = -17.7396752635304 +371000 ekin = 2.19554700980946 | erot = 3.61136788339347 | epot = -22.5751109079912 | etot = -16.7681960147883 +372000 ekin = 1.77355024694411 | erot = 3.42422008956619 | epot = -22.6682235461143 | etot = -17.470453209604 +373000 ekin = 2.14882393689494 | erot = 2.79102164241389 | epot = -22.7183823639386 | etot = -17.7785367846297 +374000 ekin = 2.69471790401649 | erot = 3.57888941010137 | epot = -22.8644350080836 | etot = -16.5908276939657 +375000 ekin = 2.40588229328688 | erot = 2.98559431132055 | epot = -22.9231560989464 | etot = -17.5316794943389 +376000 ekin = 3.36525975858234 | erot = 3.24749522030667 | epot = -22.9448546765658 | etot = -16.3320996976767 +377000 ekin = 3.1898535090454 | erot = 2.65440981370779 | epot = -22.8890189773608 | etot = -17.0447556546076 +378000 ekin = 1.54661929765086 | erot = 2.66304115784623 | epot = -22.8894135140088 | etot = -18.6797530585117 +379000 ekin = 1.93848939303329 | erot = 2.54534330055222 | epot = -22.9081180555037 | etot = -18.4242853619182 +380000 ekin = 2.66258042260528 | erot = 2.88895789126712 | epot = -22.9376621442708 | etot = -17.3861238303984 +381000 ekin = 2.95374671041029 | erot = 2.1769850563328 | epot = -22.9816080577256 | etot = -17.8508762909825 +382000 ekin = 2.58850292280408 | erot = 2.01885613358327 | epot = -22.9279053853416 | etot = -18.3205463289542 +383000 ekin = 2.01542491830335 | erot = 2.50444856286716 | epot = -22.9509700194999 | etot = -18.4310965383294 +384000 ekin = 2.10088918623931 | erot = 2.19861971638621 | epot = -22.9637245689725 | etot = -18.664215666347 +385000 ekin = 1.91381637067085 | erot = 1.63023926713733 | epot = -22.9798616984434 | etot = -19.4358060606352 +386000 ekin = 1.55997375471681 | erot = 1.35864886272388 | epot = -23.026401230456 | etot = -20.1077786130153 +387000 ekin = 2.21265030198491 | erot = 1.7501227932087 | epot = -23.0266356759123 | etot = -19.0638625807187 +388000 ekin = 1.98732621523102 | erot = 1.96003045102707 | epot = -22.9343684877508 | etot = -18.9870118214927 +389000 ekin = 2.5418388293764 | erot = 2.33933777400626 | epot = -22.9288764120935 | etot = -18.0476998087109 +390000 ekin = 2.07840415144685 | erot = 1.88714080084969 | epot = -22.8368099519711 | etot = -18.8712649996745 +391000 ekin = 1.85201287716429 | erot = 2.41309749069991 | epot = -22.8035614550317 | etot = -18.5384510871675 +392000 ekin = 2.19897450334475 | erot = 2.90002030847564 | epot = -22.8026053664846 | etot = -17.7036105546642 +393000 ekin = 2.15250422129825 | erot = 3.1954140871906 | epot = -22.8935871868038 | etot = -17.5456688783149 +394000 ekin = 1.99220043003136 | erot = 2.14720550675182 | epot = -22.8839525821639 | etot = -18.7445466453807 +395000 ekin = 2.03384825587122 | erot = 2.5026704188622 | epot = -22.9355340107645 | etot = -18.3990153360311 +396000 ekin = 2.14388612805494 | erot = 1.95887569078926 | epot = -23.0314147787906 | etot = -18.9286529599464 +397000 ekin = 2.39817268086959 | erot = 1.65198489715495 | epot = -23.1381610188687 | etot = -19.0880034408442 +398000 ekin = 3.5848529329223 | erot = 2.5137795193631 | epot = -23.2493671328086 | etot = -17.1507346805232 +399000 ekin = 2.65690410152896 | erot = 1.78815540583896 | epot = -23.3551071826471 | etot = -18.9100476752792 +400000 ekin = 2.5116972230557 | erot = 2.10904464709597 | epot = -23.4242760069967 | etot = -18.803534136845 +401000 ekin = 2.05111703519218 | erot = 2.15375363886755 | epot = -23.4796569613041 | etot = -19.2747862872443 +402000 ekin = 2.43372934314587 | erot = 2.11260100954187 | epot = -23.4682554876931 | etot = -18.9219251350053 +403000 ekin = 2.53598880596584 | erot = 2.81278076880176 | epot = -23.5378775828587 | etot = -18.1891080080911 +404000 ekin = 2.18194702425602 | erot = 2.63711249102604 | epot = -23.6244518702206 | etot = -18.8053923549385 +405000 ekin = 2.45121967393562 | erot = 2.40500763090291 | epot = -23.6357713162683 | etot = -18.7795440114298 +406000 ekin = 2.21958671378093 | erot = 2.24922226746756 | epot = -23.6553601287 | etot = -19.1865511474515 +407000 ekin = 1.98564574231222 | erot = 2.77863717556005 | epot = -23.5607032705187 | etot = -18.7964203526464 +408000 ekin = 2.57646591315375 | erot = 2.58095218000659 | epot = -23.4398366413677 | etot = -18.2824185482073 +409000 ekin = 2.36945583486912 | erot = 2.25935935813466 | epot = -23.3294611001761 | etot = -18.7006459071724 +410000 ekin = 2.02254604345491 | erot = 1.96483214055515 | epot = -23.3122760741247 | etot = -19.3248978901146 +411000 ekin = 1.87895167522371 | erot = 2.65152784802951 | epot = -23.2919254735047 | etot = -18.7614459502515 +412000 ekin = 1.99369299492691 | erot = 2.68971636909523 | epot = -23.2559513781021 | etot = -18.57254201408 +413000 ekin = 2.38900558877156 | erot = 2.64564764432049 | epot = -23.2013938450539 | etot = -18.1667406119618 +414000 ekin = 2.42764300748033 | erot = 1.75174590229272 | epot = -23.1266922276306 | etot = -18.9473033178576 +415000 ekin = 2.76414124953308 | erot = 2.44215852210494 | epot = -23.1817305186064 | etot = -17.9754307469683 +416000 ekin = 2.08280868301927 | erot = 2.76578542751831 | epot = -23.1905832299196 | etot = -18.341989119382 +417000 ekin = 1.99968890800012 | erot = 1.95787693284286 | epot = -23.194417716001 | etot = -19.236851875158 +418000 ekin = 2.38298881868294 | erot = 2.55898711987873 | epot = -23.1586352965619 | etot = -18.2166593580002 +419000 ekin = 2.9839633883085 | erot = 2.57065203496089 | epot = -23.0544780894577 | etot = -17.4998626661883 +420000 ekin = 2.60178854557762 | erot = 2.46052060802045 | epot = -22.9622762729971 | etot = -17.899967119399 +421000 ekin = 2.51720276737396 | erot = 1.77804167911051 | epot = -22.9515897224038 | etot = -18.6563452759193 +422000 ekin = 2.7320348139792 | erot = 1.67298118116889 | epot = -22.9404137463627 | etot = -18.5353977512146 +423000 ekin = 2.13282380031375 | erot = 2.54987675813572 | epot = -22.8157706530705 | etot = -18.133070094621 +424000 ekin = 1.90610672595356 | erot = 2.31894231724673 | epot = -22.7787002443962 | etot = -18.553651201196 +425000 ekin = 2.37366400687573 | erot = 1.95578603620107 | epot = -22.7873996262579 | etot = -18.4579495831811 +426000 ekin = 2.23502410344739 | erot = 2.60951465135819 | epot = -22.8069525247999 | etot = -17.9624137699943 +427000 ekin = 1.88572309905852 | erot = 2.12675775194484 | epot = -22.973782602072 | etot = -18.9613017510686 +428000 ekin = 1.93180562731872 | erot = 2.45432362930894 | epot = -23.1062681387344 | etot = -18.7201388821067 +429000 ekin = 1.72618205037519 | erot = 2.1638575670951 | epot = -23.1203764425356 | etot = -19.2303368250654 +430000 ekin = 2.31236502680075 | erot = 2.14057167953237 | epot = -23.127316365141 | etot = -18.6743796588079 +431000 ekin = 2.45859340033276 | erot = 2.41557475448707 | epot = -23.137683007962 | etot = -18.2635148531422 +432000 ekin = 2.80043339920945 | erot = 2.19140888866301 | epot = -23.1459051340744 | etot = -18.1540628462019 +433000 ekin = 2.2038223816989 | erot = 1.62239062651454 | epot = -23.1902054552061 | etot = -19.3639924469927 +434000 ekin = 2.59117398719482 | erot = 2.35262979682601 | epot = -23.2174180769097 | etot = -18.2736142928889 +435000 ekin = 2.29283868462832 | erot = 2.54026007379789 | epot = -23.1968654207439 | etot = -18.3637666623176 +436000 ekin = 2.43256920688117 | erot = 2.74968424233253 | epot = -23.2466230085986 | etot = -18.0643695593849 +437000 ekin = 1.64425125112848 | erot = 3.23329270267647 | epot = -23.2380191669749 | etot = -18.3604752131699 +438000 ekin = 1.56124620606823 | erot = 2.60252333491232 | epot = -23.1341667906033 | etot = -18.9703972496228 +439000 ekin = 2.30501653948793 | erot = 1.93890022921162 | epot = -23.14170715719 | etot = -18.8977903884904 +440000 ekin = 2.52023257151789 | erot = 3.04669715760005 | epot = -23.2021590525686 | etot = -17.6352293234507 +441000 ekin = 2.79903748157629 | erot = 2.54578114158762 | epot = -23.1760357267403 | etot = -17.8312171035764 +442000 ekin = 2.93503932875119 | erot = 2.87674150367343 | epot = -23.1192988997858 | etot = -17.3075180673612 +443000 ekin = 1.96853850230447 | erot = 1.76444304280728 | epot = -23.0474504745021 | etot = -19.3144689293904 +444000 ekin = 2.00740903163919 | erot = 2.25338146232896 | epot = -22.9768126386128 | etot = -18.7160221446446 +445000 ekin = 2.22543241532629 | erot = 2.06325853122729 | epot = -22.8128736901554 | etot = -18.5241827436018 +446000 ekin = 2.44497213168066 | erot = 2.37296472072563 | epot = -22.7182187420116 | etot = -17.9002818896053 +447000 ekin = 2.27682912672612 | erot = 2.40590062157627 | epot = -22.73821768508 | etot = -18.0554879367776 +448000 ekin = 2.17717815648414 | erot = 1.94002353369628 | epot = -22.8515885285926 | etot = -18.7343868384122 +449000 ekin = 2.21957974285234 | erot = 2.34288028472299 | epot = -22.9413256171992 | etot = -18.3788655896239 +450000 ekin = 2.75054329798646 | erot = 1.97942707751151 | epot = -22.8960066852305 | etot = -18.1660363097325 +451000 ekin = 2.21127283509867 | erot = 2.13383865709095 | epot = -22.93012845553 | etot = -18.5850169633403 +452000 ekin = 2.54342208027875 | erot = 2.35725031977164 | epot = -22.9678192920236 | etot = -18.0671468919732 +453000 ekin = 2.22826691368246 | erot = 1.78505555998555 | epot = -22.9525856519538 | etot = -18.9392631782858 +454000 ekin = 2.43963081757063 | erot = 2.59545869820689 | epot = -22.8816014548474 | etot = -17.8465119390699 +455000 ekin = 2.04579285921012 | erot = 2.79600798010941 | epot = -22.6671256943706 | etot = -17.8253248550511 +456000 ekin = 2.02054568037702 | erot = 2.5142933737518 | epot = -22.4807651427491 | etot = -17.9459260886202 +457000 ekin = 2.62427297855768 | erot = 2.43881475758852 | epot = -22.3628471473124 | etot = -17.2997594111662 +458000 ekin = 2.00982157063058 | erot = 1.99237218757745 | epot = -22.2563036448067 | etot = -18.2541098865987 +459000 ekin = 1.75248702434071 | erot = 2.49686008961238 | epot = -22.2467888503062 | etot = -17.9974417363531 +460000 ekin = 1.91910131837566 | erot = 2.07619395094217 | epot = -22.2400567481829 | etot = -18.2447614788651 +461000 ekin = 1.56844353839394 | erot = 1.28973659789019 | epot = -22.2093526564538 | etot = -19.3511725201697 +462000 ekin = 2.45174884293064 | erot = 1.36031689293857 | epot = -22.3089787954009 | etot = -18.4969130595317 +463000 ekin = 2.64349839520108 | erot = 2.07831354185085 | epot = -22.4300376076151 | etot = -17.7082256705631 +464000 ekin = 2.67299819724031 | erot = 3.73615881795558 | epot = -22.554470130186 | etot = -16.1453131149901 +465000 ekin = 1.95390361110071 | erot = 2.23920710641231 | epot = -22.7384686297881 | etot = -18.545357912275 +466000 ekin = 2.13348556167989 | erot = 2.96280610170109 | epot = -22.8443072066537 | etot = -17.7480155432727 +467000 ekin = 2.46613760277875 | erot = 2.11616591175904 | epot = -23.0265043956358 | etot = -18.444200881098 +468000 ekin = 1.99036864211387 | erot = 1.62858187482038 | epot = -23.0961237334908 | etot = -19.4771732165565 +469000 ekin = 2.49659836745282 | erot = 2.63661728128629 | epot = -23.1411267023576 | etot = -18.0079110536185 +470000 ekin = 2.92199371715687 | erot = 3.21712399422296 | epot = -23.1457817109815 | etot = -17.0066639996017 +471000 ekin = 2.36477645073574 | erot = 1.72314859686431 | epot = -23.1045733261495 | etot = -19.0166482785494 +472000 ekin = 2.18519498855062 | erot = 2.00240720258206 | epot = -23.072627104452 | etot = -18.8850249133193 +473000 ekin = 2.3714321613692 | erot = 2.86124663404655 | epot = -23.0328429128019 | etot = -17.8001641173862 +474000 ekin = 2.1857949588469 | erot = 2.60051446256873 | epot = -22.9136735669303 | etot = -18.1273641455147 +475000 ekin = 2.39661135768768 | erot = 2.01358694537797 | epot = -22.813046501162 | etot = -18.4028481980963 +476000 ekin = 2.10676579065005 | erot = 2.60327856915634 | epot = -22.8119267991277 | etot = -18.1018824393213 +477000 ekin = 2.53295314095718 | erot = 3.55510942450984 | epot = -22.7955031957515 | etot = -16.7074406302845 +478000 ekin = 2.40630114318287 | erot = 2.73236241457618 | epot = -22.7034337758127 | etot = -17.5647702180536 +479000 ekin = 1.27745698905519 | erot = 2.99245403250463 | epot = -22.6605920931777 | etot = -18.3906810716179 +480000 ekin = 1.82390564518045 | erot = 2.13920354248295 | epot = -22.6299626931083 | etot = -18.6668535054449 +481000 ekin = 2.3880478628611 | erot = 3.18399864702822 | epot = -22.6553769169915 | etot = -17.0833304071022 +482000 ekin = 3.20116727691415 | erot = 2.41976760575225 | epot = -22.6125762236254 | etot = -16.991641340959 +483000 ekin = 3.03846588981692 | erot = 2.48627946336888 | epot = -22.5774232520165 | etot = -17.0526778988307 +484000 ekin = 2.70181776439228 | erot = 2.52677846233176 | epot = -22.6070502809988 | etot = -17.3784540542748 +485000 ekin = 3.27224317472663 | erot = 2.42431335826243 | epot = -22.5997277235211 | etot = -16.9031711905321 +486000 ekin = 1.96596043103987 | erot = 1.75891125021975 | epot = -22.642547970919 | etot = -18.9176762896594 +487000 ekin = 2.6234378417876 | erot = 2.50755895035553 | epot = -22.7339556642929 | etot = -17.6029588721497 +488000 ekin = 1.75208074499658 | erot = 2.6448687233026 | epot = -22.7917400975639 | etot = -18.3947906292648 +489000 ekin = 2.08733298303259 | erot = 2.9523180967106 | epot = -22.881879447047 | etot = -17.8422283673038 +490000 ekin = 2.30760030156363 | erot = 2.33161319100248 | epot = -22.8847649865187 | etot = -18.2455514939526 +491000 ekin = 2.48196214295004 | erot = 2.59523958504393 | epot = -22.8776771178079 | etot = -17.800475389814 +492000 ekin = 3.28209206383218 | erot = 2.1852502939697 | epot = -22.8577625078557 | etot = -17.3904201500538 +493000 ekin = 3.37967323337949 | erot = 2.35355143859173 | epot = -22.8047552632571 | etot = -17.0715305912858 +494000 ekin = 3.57464120696614 | erot = 2.24853455202993 | epot = -22.8042956353342 | etot = -16.9811198763381 +495000 ekin = 2.5052992174061 | erot = 2.15850924694968 | epot = -22.7996067752132 | etot = -18.1357983108574 +496000 ekin = 1.95429188426678 | erot = 3.5825937389492 | epot = -22.837298805698 | etot = -17.3004131824821 +497000 ekin = 2.22186292996358 | erot = 2.46502235984734 | epot = -22.8432554612651 | etot = -18.1563701714542 +498000 ekin = 1.72648192614392 | erot = 2.39641281876546 | epot = -22.7792810810776 | etot = -18.6563863361682 +499000 ekin = 2.44591165293457 | erot = 2.82720242160824 | epot = -22.7953427712295 | etot = -17.5222286966867 +500000 ekin = 2.7851302139546 | erot = 2.23270136622152 | epot = -22.8991185931508 | etot = -17.8812870129746 +501000 ekin = 2.99439211318652 | erot = 1.97783069072832 | epot = -22.9279475016441 | etot = -17.9557246977292 +502000 ekin = 2.9862206030979 | erot = 1.79973926744011 | epot = -22.956155459855 | etot = -18.170195589317 +503000 ekin = 2.51500932637374 | erot = 2.88863666961797 | epot = -22.9858023469845 | etot = -17.5821563509928 +504000 ekin = 2.84387999289216 | erot = 2.69340549636984 | epot = -22.9170131486245 | etot = -17.3797276593625 +505000 ekin = 2.95569075243612 | erot = 2.602585876956 | epot = -22.9907249028698 | etot = -17.4324482734777 +506000 ekin = 2.19812159740513 | erot = 1.96718410179931 | epot = -23.0318373952185 | etot = -18.8665316960141 +507000 ekin = 2.26250501037088 | erot = 2.70461320689487 | epot = -22.9974394720575 | etot = -18.0303212547917 +508000 ekin = 2.63634784309456 | erot = 2.05036585895923 | epot = -23.0090804345496 | etot = -18.3223667324958 +509000 ekin = 2.94151668821484 | erot = 2.91160221114196 | epot = -23.0621014211554 | etot = -17.2089825217986 +510000 ekin = 2.26258273420884 | erot = 2.8155823326395 | epot = -23.1767418648115 | etot = -18.0985767979631 +511000 ekin = 2.89871784417207 | erot = 2.15651428734314 | epot = -23.2992796007865 | etot = -18.2440474692713 +512000 ekin = 2.18241701331153 | erot = 2.32471024525139 | epot = -23.3744961479659 | etot = -18.867368889403 +513000 ekin = 1.69086971293502 | erot = 2.8783745660792 | epot = -23.3843289700052 | etot = -18.8150846909909 +514000 ekin = 1.72546832120935 | erot = 2.33325616873572 | epot = -23.3798363194193 | etot = -19.3211118294743 +515000 ekin = 1.99840202228396 | erot = 1.80255577214453 | epot = -23.3747953532199 | etot = -19.5738375587914 +516000 ekin = 3.02853898966319 | erot = 1.54004582498168 | epot = -23.3386782444955 | etot = -18.7700934298506 +517000 ekin = 2.46344499126943 | erot = 2.11388687673044 | epot = -23.3135548350045 | etot = -18.7362229670046 +518000 ekin = 2.0362169291028 | erot = 2.51796163147274 | epot = -23.2504637438686 | etot = -18.6962851832931 +519000 ekin = 1.58660977959654 | erot = 1.63211831489779 | epot = -23.2081782818072 | etot = -19.9894501873129 +520000 ekin = 2.16318611090781 | erot = 1.89658879288914 | epot = -23.2096974204855 | etot = -19.1499225166885 +521000 ekin = 1.97684804456375 | erot = 2.08731550434085 | epot = -23.2527315496486 | etot = -19.188568000744 +522000 ekin = 2.69827007409924 | erot = 2.19560826391663 | epot = -23.3133573112007 | etot = -18.4194789731848 +523000 ekin = 2.2478363305578 | erot = 1.67442261891177 | epot = -23.3604551637841 | etot = -19.4381962143146 +524000 ekin = 2.34895041229461 | erot = 2.10078601700867 | epot = -23.381233923661 | etot = -18.9314974943577 +525000 ekin = 2.13155817393156 | erot = 2.07239357304026 | epot = -23.4395046885398 | etot = -19.235552941568 +526000 ekin = 2.50234900291801 | erot = 2.25431525777582 | epot = -23.4988198653879 | etot = -18.7421556046941 +527000 ekin = 3.03511403104629 | erot = 1.80504692374136 | epot = -23.5562539149297 | etot = -18.7160929601421 +528000 ekin = 2.56074044727573 | erot = 2.54331285469023 | epot = -23.5735936308822 | etot = -18.4695403289162 +529000 ekin = 2.37500349152887 | erot = 1.93006279746846 | epot = -23.5580125050353 | etot = -19.252946216038 +530000 ekin = 3.34194424343389 | erot = 3.41373524710891 | epot = -23.4507267657596 | etot = -16.6950472752168 +531000 ekin = 2.42341072166937 | erot = 2.35978455298084 | epot = -23.1501712562452 | etot = -18.366975981595 +532000 ekin = 2.58886764526949 | erot = 1.86996947608086 | epot = -23.1663546344342 | etot = -18.7075175130839 +533000 ekin = 2.18022742299593 | erot = 2.16045486833456 | epot = -23.380637574335 | etot = -19.0399552830045 +534000 ekin = 2.34791679374047 | erot = 2.03855517230123 | epot = -23.463831563993 | etot = -19.0773595979513 +535000 ekin = 2.37817813408508 | erot = 2.07397219148902 | epot = -23.4832900392636 | etot = -19.0311397136895 +536000 ekin = 2.46210672665338 | erot = 1.8947790016655 | epot = -23.4672059982835 | etot = -19.1103202699646 +537000 ekin = 1.71186030024847 | erot = 2.1344462698512 | epot = -23.5555571897054 | etot = -19.7092506196057 +538000 ekin = 2.16671541009104 | erot = 2.76559932728314 | epot = -23.6609154290595 | etot = -18.7286006916853 +539000 ekin = 2.16621132370208 | erot = 2.29104148484627 | epot = -23.7377569804062 | etot = -19.2805041718579 +540000 ekin = 2.37610335621453 | erot = 1.63780764528448 | epot = -23.7325177726622 | etot = -19.7186067711632 +541000 ekin = 2.61201541528826 | erot = 2.52498155703037 | epot = -23.6623419839272 | etot = -18.5253450116085 +542000 ekin = 2.72898292667725 | erot = 2.10989431729706 | epot = -23.7000798212983 | etot = -18.861202577324 +543000 ekin = 2.72070152721044 | erot = 1.85641764017256 | epot = -23.6069628280622 | etot = -19.0298436606792 +544000 ekin = 2.11779438939827 | erot = 1.50576740930398 | epot = -23.5826778503359 | etot = -19.9591160516337 +545000 ekin = 1.70778076743634 | erot = 2.56995673058895 | epot = -23.583343914622 | etot = -19.3056064165967 +546000 ekin = 2.3805758278215 | erot = 1.86648142267507 | epot = -23.6114100683877 | etot = -19.3643528178911 +547000 ekin = 2.45245186799104 | erot = 2.45758854207408 | epot = -23.6611856045782 | etot = -18.7511451945131 +548000 ekin = 2.39042546399151 | erot = 2.39603897463391 | epot = -23.6735607421256 | etot = -18.8870963035002 +549000 ekin = 2.59234094316699 | erot = 2.03286284306236 | epot = -23.6646331709071 | etot = -19.0394293846778 +550000 ekin = 1.99320521419403 | erot = 1.84894458030441 | epot = -23.6669378249973 | etot = -19.8247880304988 +551000 ekin = 2.44898809443739 | erot = 2.0219242208942 | epot = -23.6235443659669 | etot = -19.1526320506353 +552000 ekin = 2.69502802037877 | erot = 1.40870700355959 | epot = -23.4610294466586 | etot = -19.3572944227202 +553000 ekin = 1.76133393557171 | erot = 2.61023484195893 | epot = -23.254624102607 | etot = -18.8830553250764 +554000 ekin = 2.30411800065654 | erot = 2.33064249173903 | epot = -23.2181242479504 | etot = -18.5833637555548 +555000 ekin = 3.27047384641377 | erot = 1.6422371773255 | epot = -23.1973795659522 | etot = -18.2846685422129 +556000 ekin = 2.90314776795354 | erot = 2.59897046564306 | epot = -23.1460736374982 | etot = -17.6439554039016 +557000 ekin = 2.91673821282758 | erot = 3.16411852075219 | epot = -23.1459806883625 | etot = -17.0651239547827 +558000 ekin = 2.82902946234823 | erot = 2.71147602500681 | epot = -23.1195640745749 | etot = -17.5790585872199 +559000 ekin = 2.44501247164481 | erot = 3.2946921444891 | epot = -23.1638653139107 | etot = -17.4241606977768 +560000 ekin = 2.31903153876872 | erot = 2.34794389762528 | epot = -23.1221343768987 | etot = -18.4551589405047 +561000 ekin = 2.04778211145284 | erot = 2.88230317636058 | epot = -23.0254469759625 | etot = -18.0953616881491 +562000 ekin = 2.23097749779459 | erot = 3.71637560430596 | epot = -22.8954878936692 | etot = -16.9481347915687 +563000 ekin = 3.13589796296721 | erot = 2.30360204009239 | epot = -22.9672461823823 | etot = -17.5277461793227 +564000 ekin = 2.43468506100309 | erot = 2.37780089042927 | epot = -22.9400399192094 | etot = -18.127553967777 +565000 ekin = 2.74707381978168 | erot = 2.07635638038451 | epot = -22.9404100305402 | etot = -18.116979830374 +566000 ekin = 2.4222424655432 | erot = 2.23675573588529 | epot = -22.964317030412 | etot = -18.3053188289835 +567000 ekin = 2.66075150820169 | erot = 2.00813116398473 | epot = -23.0598382212572 | etot = -18.3909555490708 +568000 ekin = 3.04180913535304 | erot = 1.98452490185762 | epot = -23.1129541055894 | etot = -18.0866200683787 +569000 ekin = 3.57499094364799 | erot = 2.06992850387417 | epot = -23.117960007112 | etot = -17.4730405595898 +570000 ekin = 2.66020768003306 | erot = 2.34012507933247 | epot = -23.1339632056245 | etot = -18.133630446259 +571000 ekin = 1.94924082891001 | erot = 2.84220462440654 | epot = -23.0609933320748 | etot = -18.2695478787583 +572000 ekin = 2.41536650984725 | erot = 2.40871845587551 | epot = -23.0560879925718 | etot = -18.232003026849 +573000 ekin = 1.75696177901838 | erot = 2.31680084915611 | epot = -23.107424588529 | etot = -19.0336619603545 +574000 ekin = 2.1071071848933 | erot = 2.59270710144433 | epot = -23.1966129698341 | etot = -18.4967986834965 +575000 ekin = 2.37668274547159 | erot = 2.79832262601946 | epot = -23.2697902014998 | etot = -18.0947848300088 +576000 ekin = 2.17648663043414 | erot = 3.28534323951364 | epot = -23.3035961850707 | etot = -17.8417663151229 +577000 ekin = 2.48653402473871 | erot = 2.29382004189646 | epot = -23.3348256872303 | etot = -18.5544716205951 +578000 ekin = 2.63497646120015 | erot = 2.38541222697017 | epot = -23.3938829535157 | etot = -18.3734942653454 +579000 ekin = 2.68807604490538 | erot = 1.70832449354964 | epot = -23.3711370904455 | etot = -18.9747365519905 +580000 ekin = 2.35405412912148 | erot = 2.8553242408976 | epot = -23.3804498064804 | etot = -18.1710714364613 +581000 ekin = 2.45622900796811 | erot = 2.60461398742566 | epot = -23.3507481421638 | etot = -18.28990514677 +582000 ekin = 2.33821855888559 | erot = 3.20610340688907 | epot = -23.4193095100182 | etot = -17.8749875442436 +583000 ekin = 1.96183085357235 | erot = 2.81826367270291 | epot = -23.5872275727996 | etot = -18.8071330465243 +584000 ekin = 2.00096559581716 | erot = 1.71662185522173 | epot = -23.6766993596687 | etot = -19.9591119086298 +585000 ekin = 2.2650842350347 | erot = 2.08204874292297 | epot = -23.7234738719865 | etot = -19.3763408940288 +586000 ekin = 2.20207640113325 | erot = 1.96861811478536 | epot = -23.6859240119471 | etot = -19.5152294960285 +587000 ekin = 3.67938790357027 | erot = 1.82484412869377 | epot = -23.6634672548209 | etot = -18.1592352225569 +588000 ekin = 3.48089636122829 | erot = 2.30691916064612 | epot = -23.5643712718911 | etot = -17.7765557500167 +589000 ekin = 2.63030533099327 | erot = 2.9702466869305 | epot = -23.3767694123201 | etot = -17.7762173943963 +590000 ekin = 1.60813837628253 | erot = 2.03263132264272 | epot = -23.1946522249358 | etot = -19.5538825260106 +591000 ekin = 1.81653381805571 | erot = 1.75591263591366 | epot = -23.1302877005862 | etot = -19.5578412466168 +592000 ekin = 2.57247249135485 | erot = 2.59257155085885 | epot = -23.1533569826366 | etot = -17.9883129404229 +593000 ekin = 2.43678836763256 | erot = 1.78797409267748 | epot = -23.1035527853187 | etot = -18.8787903250087 +594000 ekin = 2.12126425466624 | erot = 2.16319102375819 | epot = -23.0537965790237 | etot = -18.7693413005993 +595000 ekin = 2.61494655403376 | erot = 2.04015446622256 | epot = -23.041588630948 | etot = -18.3864876106917 +596000 ekin = 2.58385979830463 | erot = 2.125984026295 | epot = -23.0987578414776 | etot = -18.388914016878 +597000 ekin = 3.0356528884646 | erot = 3.13920569000609 | epot = -23.0959220060406 | etot = -16.92106342757 +598000 ekin = 3.448018111133 | erot = 2.86438132305443 | epot = -23.1524961324829 | etot = -16.8400966982954 +599000 ekin = 2.14568317629689 | erot = 3.49762367929462 | epot = -23.1236320419091 | etot = -17.4803251863176 +600000 ekin = 2.20856388598401 | erot = 2.50873295237986 | epot = -23.1229244675557 | etot = -18.4056276291918 +601000 ekin = 2.82305805419651 | erot = 2.82785171484619 | epot = -23.093817009667 | etot = -17.4429072406243 +602000 ekin = 2.33756515640057 | erot = 2.3814563165261 | epot = -23.0592036595801 | etot = -18.3401821866535 +603000 ekin = 1.93163217766375 | erot = 1.95544716703194 | epot = -22.941151667404 | etot = -19.0540723227083 +604000 ekin = 2.67918576808855 | erot = 3.14415640026539 | epot = -22.9119901406973 | etot = -17.0886479723434 +605000 ekin = 2.72017891571417 | erot = 2.06410352610178 | epot = -22.9250944568005 | etot = -18.1408120149845 +606000 ekin = 2.99653903957879 | erot = 2.03201724640129 | epot = -22.8426486789921 | etot = -17.814092393012 +607000 ekin = 2.88290327274547 | erot = 2.37629823895312 | epot = -22.8265624505584 | etot = -17.5673609388598 +608000 ekin = 3.6564890765792 | erot = 2.46096427245297 | epot = -22.7637531347954 | etot = -16.6462997857633 +609000 ekin = 2.67772613172483 | erot = 2.28052588350936 | epot = -22.784032519386 | etot = -17.8257805041518 +610000 ekin = 2.96660977711584 | erot = 2.13935236193287 | epot = -22.7753012812081 | etot = -17.6693391421594 +611000 ekin = 3.84936812341098 | erot = 2.13515328821562 | epot = -22.7555358965927 | etot = -16.7710144849661 +612000 ekin = 2.85991416578252 | erot = 2.46799936153364 | epot = -22.6670923038619 | etot = -17.3391787765458 +613000 ekin = 2.93458428860956 | erot = 2.15612272200133 | epot = -22.6620509726505 | etot = -17.5713439620396 +614000 ekin = 2.80109550846435 | erot = 2.03413630963325 | epot = -22.735929073337 | etot = -17.9006972552394 +615000 ekin = 2.29275572188425 | erot = 2.37295436060996 | epot = -22.8265717932651 | etot = -18.1608617107709 +616000 ekin = 1.78880182339297 | erot = 2.46512387757483 | epot = -22.9181914142038 | etot = -18.664265713236 +617000 ekin = 2.58548247747108 | erot = 2.53734413400793 | epot = -22.9371325341202 | etot = -17.8143059226412 +618000 ekin = 2.31891017470357 | erot = 2.68587322473765 | epot = -22.8737927646705 | etot = -17.8690093652293 +619000 ekin = 1.95260275466613 | erot = 2.00546202293513 | epot = -22.8346556656307 | etot = -18.8765908880295 +620000 ekin = 2.9312355259843 | erot = 2.17154966265513 | epot = -22.9093263040915 | etot = -17.806541115452 +621000 ekin = 2.92251791603671 | erot = 1.69365790820559 | epot = -22.9491849521548 | etot = -18.3330091279125 +622000 ekin = 2.04583493083921 | erot = 2.52347309118728 | epot = -22.8885087146283 | etot = -18.3192006926018 +623000 ekin = 1.97949309574552 | erot = 3.07796024634624 | epot = -22.899088756596 | etot = -17.8416354145043 +624000 ekin = 2.09648243468335 | erot = 2.65430331108241 | epot = -22.914733999871 | etot = -18.1639482541052 +625000 ekin = 2.53179488470072 | erot = 2.36095144458489 | epot = -22.9722766139489 | etot = -18.0795302846633 +626000 ekin = 2.71471201325311 | erot = 2.038002303651 | epot = -23.0006194176227 | etot = -18.2479051007186 +627000 ekin = 2.22374294193216 | erot = 2.35282114621755 | epot = -22.9588355159151 | etot = -18.3822714277654 +628000 ekin = 2.28003968408293 | erot = 2.28859673286464 | epot = -22.8537881524811 | etot = -18.2851517355335 +629000 ekin = 2.52123014813329 | erot = 1.89624895610832 | epot = -22.7908976494591 | etot = -18.3734185452175 +630000 ekin = 3.09551469183927 | erot = 2.51634259883875 | epot = -22.7156574639271 | etot = -17.1038001732491 +631000 ekin = 2.38491234780997 | erot = 3.31746706623938 | epot = -22.7274824388449 | etot = -17.0251030247955 +632000 ekin = 2.58509546960735 | erot = 2.52764681234154 | epot = -22.6801845001954 | etot = -17.5674422182465 +633000 ekin = 2.43450196234921 | erot = 1.9074646477535 | epot = -22.6545806388637 | etot = -18.312614028761 +634000 ekin = 2.22577935817066 | erot = 2.00781737526926 | epot = -22.5723806994747 | etot = -18.3387839660348 +635000 ekin = 2.21833116743445 | erot = 1.98256884900851 | epot = -22.5422908112103 | etot = -18.3413907947673 +636000 ekin = 2.25207449335774 | erot = 2.77890466668274 | epot = -22.5736742647701 | etot = -17.5426951047296 +637000 ekin = 1.94359576469155 | erot = 2.6121109986752 | epot = -22.6035657643129 | etot = -18.0478590009461 +638000 ekin = 2.53947002676468 | erot = 3.14006412371943 | epot = -22.5826147275244 | etot = -16.9030805770402 +639000 ekin = 2.37745481188141 | erot = 2.49540365345358 | epot = -22.5449630195302 | etot = -17.6721045541952 +640000 ekin = 2.08212454926531 | erot = 2.21940536991445 | epot = -22.453303862966 | etot = -18.1517739437862 +641000 ekin = 2.47971433110368 | erot = 3.55852071727848 | epot = -22.3500233136602 | etot = -16.3117882652781 +642000 ekin = 3.38958957156561 | erot = 2.18184701440171 | epot = -22.2389727056174 | etot = -16.6675361196501 +643000 ekin = 2.84881174665207 | erot = 2.413254877821 | epot = -22.1927147648616 | etot = -16.9306481403886 +644000 ekin = 2.9788163296922 | erot = 1.93799042516405 | epot = -22.1764728944767 | etot = -17.2596661396204 +645000 ekin = 4.12550859701587 | erot = 1.89960014649319 | epot = -22.1706973334318 | etot = -16.1455885899228 +646000 ekin = 2.52696357860359 | erot = 2.00637360005821 | epot = -22.1102258356952 | etot = -17.5768886570333 +647000 ekin = 2.55512268942677 | erot = 2.20922204555245 | epot = -22.1538572894812 | etot = -17.389512554502 +648000 ekin = 3.02957533574521 | erot = 2.11325139659861 | epot = -22.1575349215939 | etot = -17.0147081892501 +649000 ekin = 2.58453912449214 | erot = 3.20631221677863 | epot = -22.1339073532352 | etot = -16.3430560119644 +650000 ekin = 3.77204744414227 | erot = 2.43066777037188 | epot = -22.0837500061792 | etot = -15.8810347916651 +651000 ekin = 3.31369677202991 | erot = 2.36221103045568 | epot = -21.9243902112032 | etot = -16.2484824087176 +652000 ekin = 2.49262898649827 | erot = 3.02155153905954 | epot = -21.7253342697997 | etot = -16.2111537442419 +653000 ekin = 2.82559687485827 | erot = 2.53899564631137 | epot = -21.7211782659414 | etot = -16.3565857447718 +654000 ekin = 2.35170683287638 | erot = 2.15925543988734 | epot = -21.9219546077978 | etot = -17.4109923350341 +655000 ekin = 2.2746913368331 | erot = 2.12498780379593 | epot = -21.9020101665877 | etot = -17.5023310259586 +656000 ekin = 2.33856358324454 | erot = 2.10525554685067 | epot = -21.9227166217961 | etot = -17.4788974917008 +657000 ekin = 2.74434355807405 | erot = 2.19006149870653 | epot = -22.1368388094875 | etot = -17.2024337527069 +658000 ekin = 3.04721032533817 | erot = 2.59752520159664 | epot = -22.2936626687419 | etot = -16.6489271418071 +659000 ekin = 2.86427564828999 | erot = 3.42151988715138 | epot = -22.2986314842237 | etot = -16.0128359487823 +660000 ekin = 2.92506899234012 | erot = 1.63381738879488 | epot = -22.3375917964994 | etot = -17.7787054153644 +661000 ekin = 3.22051797741487 | erot = 1.86658559874782 | epot = -22.4692759662967 | etot = -17.382172390134 +662000 ekin = 3.06008561550976 | erot = 2.20194497946945 | epot = -22.5616874184536 | etot = -17.2996568234744 +663000 ekin = 1.91383924631387 | erot = 2.47155788641765 | epot = -22.6270449564058 | etot = -18.2416478236743 +664000 ekin = 1.43175220258741 | erot = 1.36481827202384 | epot = -22.714938601816 | etot = -19.9183681272047 +665000 ekin = 1.55751729325324 | erot = 2.30904543593978 | epot = -22.7903483651339 | etot = -18.9237856359409 +666000 ekin = 2.44554812999981 | erot = 1.7728381640758 | epot = -22.9292683336281 | etot = -18.7108820395525 +667000 ekin = 2.81292959120154 | erot = 2.33182461186713 | epot = -23.1152300896738 | etot = -17.9704758866051 +668000 ekin = 2.71701517852366 | erot = 3.1927510370022 | epot = -23.1898047541379 | etot = -17.2800385386121 +669000 ekin = 3.4211844979108 | erot = 2.4483988547294 | epot = -23.2367567149657 | etot = -17.3671733623255 +670000 ekin = 2.540272537006 | erot = 1.98108817711494 | epot = -23.1773017073799 | etot = -18.655940993259 +671000 ekin = 2.38054183576284 | erot = 2.98341127846263 | epot = -23.1403357669317 | etot = -17.7763826527062 +672000 ekin = 3.02714775234025 | erot = 2.54429912094893 | epot = -23.1240813931427 | etot = -17.5526345198536 +673000 ekin = 3.42342714962536 | erot = 2.36764796314287 | epot = -23.0365834633316 | etot = -17.2455083505634 +674000 ekin = 3.1787369792725 | erot = 2.10003598211897 | epot = -22.9565366380298 | etot = -17.6777636766383 +675000 ekin = 2.35379506516488 | erot = 1.53509045481238 | epot = -22.8504434741329 | etot = -18.9615579541557 +676000 ekin = 2.44888744246419 | erot = 2.24653163842729 | epot = -22.7725645250621 | etot = -18.0771454441706 +677000 ekin = 2.75831894151647 | erot = 1.93124166774781 | epot = -22.8527844251281 | etot = -18.1632238158638 +678000 ekin = 2.86751481243524 | erot = 1.65310315497864 | epot = -22.8648869805436 | etot = -18.3442690131297 +679000 ekin = 2.34238342331609 | erot = 2.69036620616395 | epot = -22.9330609670147 | etot = -17.9003113375347 +680000 ekin = 2.47092831167294 | erot = 2.90821987338148 | epot = -22.9893989293305 | etot = -17.610250744276 +681000 ekin = 1.90592213851373 | erot = 2.57738203916981 | epot = -22.9226803153478 | etot = -18.4393761376642 +682000 ekin = 2.11776015116235 | erot = 2.69956516894844 | epot = -22.8385618600593 | etot = -18.0212365399485 +683000 ekin = 2.36569744411279 | erot = 2.12377742206911 | epot = -22.7248964050232 | etot = -18.2354215388413 +684000 ekin = 2.87481829504096 | erot = 2.65568540935019 | epot = -22.6557781340276 | etot = -17.1252744296364 +685000 ekin = 3.04590812681261 | erot = 2.17384411148381 | epot = -22.6239841629455 | etot = -17.4042319246491 +686000 ekin = 2.45732454887051 | erot = 2.42727693460545 | epot = -22.5554269158738 | etot = -17.6708254323979 +687000 ekin = 2.74615797772517 | erot = 1.80419114366277 | epot = -22.4906419692597 | etot = -17.9402928478718 +688000 ekin = 1.7920739822545 | erot = 2.04572898801195 | epot = -22.4080555397627 | etot = -18.5702525694962 +689000 ekin = 2.87658871003945 | erot = 1.89509928788519 | epot = -22.4597913998897 | etot = -17.6881034019651 +690000 ekin = 2.12362847773645 | erot = 2.42433705189552 | epot = -22.5737079170673 | etot = -18.0257423874353 +691000 ekin = 2.15963929746743 | erot = 2.52975117929537 | epot = -22.5896382204305 | etot = -17.9002477436677 +692000 ekin = 2.88714768351631 | erot = 2.65189982514091 | epot = -22.4796475018852 | etot = -16.9405999932279 +693000 ekin = 2.30934205113368 | erot = 2.51896960835911 | epot = -22.3454093965687 | etot = -17.5170977370759 +694000 ekin = 2.90083400146798 | erot = 2.34214046553658 | epot = -22.2620689836397 | etot = -17.0190945166351 +695000 ekin = 2.9577943585455 | erot = 2.23887088042094 | epot = -22.303054593607 | etot = -17.1063893546405 +696000 ekin = 2.65803880066321 | erot = 2.33953886943022 | epot = -22.3444459486844 | etot = -17.3468682785909 +697000 ekin = 1.89104688866877 | erot = 1.78290264315477 | epot = -22.3519476787994 | etot = -18.6779981469758 +698000 ekin = 2.22763370474282 | erot = 2.82521193129044 | epot = -22.374966668557 | etot = -17.3221210325237 +699000 ekin = 2.35357258316915 | erot = 2.06864522211151 | epot = -22.302995332199 | etot = -17.8807775269184 +700000 ekin = 2.58206368687336 | erot = 2.33093601350411 | epot = -22.2613878464485 | etot = -17.3483881460711 +701000 ekin = 2.99704307093403 | erot = 1.89954183386767 | epot = -22.3232249760621 | etot = -17.4266400712604 +702000 ekin = 2.67512006336489 | erot = 2.64729282748452 | epot = -22.3604874692709 | etot = -17.0380745784215 +703000 ekin = 2.02348242287829 | erot = 2.03755058248806 | epot = -22.4348344343157 | etot = -18.3738014289493 +704000 ekin = 1.59657624705204 | erot = 1.63613322855987 | epot = -22.4674717825454 | etot = -19.2347623069335 +705000 ekin = 2.34019771505867 | erot = 1.91006554831154 | epot = -22.5441024225864 | etot = -18.2938391592161 +706000 ekin = 2.47926998793354 | erot = 3.26999075651193 | epot = -22.5117539612542 | etot = -16.7624932168087 +707000 ekin = 2.38604341038216 | erot = 2.41699636933021 | epot = -22.604009927914 | etot = -17.8009701482016 +708000 ekin = 1.68115636633466 | erot = 2.34002138995268 | epot = -22.7466665621618 | etot = -18.7254888058744 +709000 ekin = 1.80992626994918 | erot = 2.57911114058356 | epot = -23.0637398035031 | etot = -18.6747023929704 +710000 ekin = 2.07665974484992 | erot = 1.83617776589231 | epot = -23.1977961917903 | etot = -19.2849586810481 +711000 ekin = 1.95352231029107 | erot = 2.41454578486037 | epot = -23.2358193849337 | etot = -18.8677512897822 +712000 ekin = 2.13370686414587 | erot = 1.78661700982467 | epot = -23.2645434465923 | etot = -19.3442195726217 +713000 ekin = 2.90695161716251 | erot = 1.55091931636559 | epot = -23.1835772351912 | etot = -18.7257063016631 +714000 ekin = 2.06629801094757 | erot = 1.86611085535956 | epot = -23.2239032864041 | etot = -19.2914944200969 +715000 ekin = 2.52903922778277 | erot = 1.94261958015835 | epot = -23.1658397986034 | etot = -18.6941809906622 +716000 ekin = 3.03498992772823 | erot = 2.21064066235538 | epot = -23.2216970852983 | etot = -17.9760664952147 +717000 ekin = 3.07971375394894 | erot = 2.47094593918087 | epot = -23.3639588975855 | etot = -17.8132992044557 +718000 ekin = 3.49703192209654 | erot = 2.27170758510088 | epot = -23.4199184473786 | etot = -17.6511789401811 +719000 ekin = 4.06139770605771 | erot = 3.10418818480813 | epot = -23.4072026156126 | etot = -16.2416167247468 +720000 ekin = 2.49828440590245 | erot = 1.90909738802778 | epot = -23.262316602338 | etot = -18.8549348084078 +721000 ekin = 2.57931762358207 | erot = 1.98570897250437 | epot = -23.1440560046385 | etot = -18.579029408552 +722000 ekin = 2.01081836336836 | erot = 2.2747167647488 | epot = -23.1040519922181 | etot = -18.8185168641009 +723000 ekin = 2.44097316114449 | erot = 2.07630856281912 | epot = -23.1828606158314 | etot = -18.6655788918678 +724000 ekin = 1.90797367222605 | erot = 1.93592443836535 | epot = -23.2376437089983 | etot = -19.3937455984069 +725000 ekin = 2.19373210936071 | erot = 2.80513028222362 | epot = -23.2888134461385 | etot = -18.2899510545542 +726000 ekin = 2.2764864004673 | erot = 2.54378150467671 | epot = -23.3354979947709 | etot = -18.5152300896268 +727000 ekin = 1.72219216954142 | erot = 2.62563304726333 | epot = -23.3703740298761 | etot = -19.0225488130713 +728000 ekin = 2.25087046178847 | erot = 3.59486012962608 | epot = -23.435416924773 | etot = -17.5896863333584 +729000 ekin = 2.68839033328484 | erot = 1.72111131116557 | epot = -23.4784810452544 | etot = -19.0689794008039 +730000 ekin = 2.5329756962683 | erot = 2.7666773813211 | epot = -23.4899025882625 | etot = -18.1902495106731 +731000 ekin = 2.6760609901083 | erot = 2.04579712240261 | epot = -23.5241973416199 | etot = -18.802339229109 +732000 ekin = 2.77848516459028 | erot = 1.88432734797838 | epot = -23.5774208145874 | etot = -18.9146083020187 +733000 ekin = 2.18895381088671 | erot = 2.63471719118119 | epot = -23.6107634586383 | etot = -18.7870924565704 +734000 ekin = 1.69467760927658 | erot = 2.30338410687055 | epot = -23.5936446347431 | etot = -19.595582918596 +735000 ekin = 2.17749689272956 | erot = 2.71618098412724 | epot = -23.5330417303215 | etot = -18.6393638534647 +736000 ekin = 2.29375858428166 | erot = 1.1740900723812 | epot = -23.503450790287 | etot = -20.0356021336242 +737000 ekin = 2.20827752624533 | erot = 3.11531250945766 | epot = -23.4552023795231 | etot = -18.1316123438201 +738000 ekin = 1.72303720787712 | erot = 2.28747842674015 | epot = -23.3309270174989 | etot = -19.3204113828816 +739000 ekin = 1.39492824364512 | erot = 2.17488386602882 | epot = -23.28548996576 | etot = -19.7156778560861 +740000 ekin = 1.90426261774289 | erot = 2.27825159935278 | epot = -23.2514184467463 | etot = -19.0689042296506 +741000 ekin = 2.02024508457136 | erot = 2.72073546284876 | epot = -23.1876217096301 | etot = -18.4466411622099 +742000 ekin = 1.97487019042321 | erot = 1.87541960482772 | epot = -23.0929182320365 | etot = -19.2426284367856 +743000 ekin = 1.96486238454688 | erot = 2.76982785281128 | epot = -22.9318899502109 | etot = -18.1971997128528 +744000 ekin = 2.04909521933131 | erot = 2.34373814592941 | epot = -22.8510525613065 | etot = -18.4582191960458 +745000 ekin = 1.66771130319646 | erot = 1.87270341329448 | epot = -22.7977076876185 | etot = -19.2572929711276 +746000 ekin = 2.11650515037838 | erot = 2.03542197982564 | epot = -22.7785820280378 | etot = -18.6266548978338 +747000 ekin = 3.07964448387158 | erot = 1.66910106460583 | epot = -22.8037757029139 | etot = -18.0550301544365 +748000 ekin = 3.03811477337698 | erot = 1.85631102018694 | epot = -22.8436239146773 | etot = -17.9491981211133 +749000 ekin = 2.53753852426481 | erot = 2.01199117356573 | epot = -22.860297041716 | etot = -18.3107673438855 +750000 ekin = 2.77210902960465 | erot = 2.32628560304478 | epot = -22.9528220918576 | etot = -17.8544274592082 +751000 ekin = 2.52040431872467 | erot = 2.34903725042469 | epot = -23.0127359055533 | etot = -18.1432943364039 +752000 ekin = 2.46408285580806 | erot = 1.68868786663082 | epot = -22.9901282704654 | etot = -18.8373575480265 +753000 ekin = 2.47364326188914 | erot = 1.55776271670366 | epot = -23.1135680684223 | etot = -19.0821620898295 +754000 ekin = 2.5278916038673 | erot = 2.29496804643662 | epot = -23.2403939606523 | etot = -18.4175343103483 +755000 ekin = 1.52934303772527 | erot = 2.21322404979637 | epot = -23.262110017443 | etot = -19.5195429299214 +756000 ekin = 2.10423967353423 | erot = 2.40303050505255 | epot = -23.1685739957517 | etot = -18.6613038171649 +757000 ekin = 2.92559629660516 | erot = 2.0691293568206 | epot = -23.1502917576405 | etot = -18.1555661042147 +758000 ekin = 2.37300490719645 | erot = 2.51363215153151 | epot = -23.0495756460038 | etot = -18.1629385872758 +759000 ekin = 2.6014595730178 | erot = 2.39657042348208 | epot = -22.9025259489071 | etot = -17.9044959524072 +760000 ekin = 3.23086874355225 | erot = 2.77072134903012 | epot = -22.8089299952235 | etot = -16.8073399026412 +761000 ekin = 3.41475369307092 | erot = 1.70180532416599 | epot = -22.7404708369396 | etot = -17.6239118197027 +762000 ekin = 3.40874473404401 | erot = 2.52147443954634 | epot = -22.5276669204419 | etot = -16.5974477468515 +763000 ekin = 2.64281892112082 | erot = 1.82464895439093 | epot = -22.3890167593186 | etot = -17.9215488838069 +764000 ekin = 2.38098664175603 | erot = 2.71455563654527 | epot = -22.2309521785191 | etot = -17.1354099002178 +765000 ekin = 2.24221473762586 | erot = 1.94826539133556 | epot = -22.122583392123 | etot = -17.9321032631616 +766000 ekin = 2.50645584526003 | erot = 1.96129579948818 | epot = -21.9857907119498 | etot = -17.5180390672015 +767000 ekin = 2.34028568638226 | erot = 2.64592471376141 | epot = -21.9051815399867 | etot = -16.918971139843 +768000 ekin = 1.86752761821211 | erot = 2.06138447840236 | epot = -21.8874171216963 | etot = -17.9585050250818 +769000 ekin = 3.03590459157853 | erot = 2.66440802561784 | epot = -21.8247140853503 | etot = -16.124401468154 +770000 ekin = 2.42567220683552 | erot = 1.97830158892933 | epot = -21.8110526122117 | etot = -17.4070788164468 +771000 ekin = 2.20056711884501 | erot = 2.53255190976195 | epot = -21.7341162461991 | etot = -17.0009972175921 +772000 ekin = 2.75016173617492 | erot = 1.98403019503999 | epot = -21.8164316952287 | etot = -17.0822397640138 +773000 ekin = 2.14723076845117 | erot = 2.41512334908793 | epot = -21.9576017041203 | etot = -17.3952475865812 +774000 ekin = 2.20536023895281 | erot = 1.98379412617599 | epot = -22.043759647449 | etot = -17.8546052823202 +775000 ekin = 2.53158393271132 | erot = 2.8225938280108 | epot = -22.2469056379858 | etot = -16.8927278772637 +776000 ekin = 3.15988726149912 | erot = 2.46223044860468 | epot = -22.4204382258798 | etot = -16.798320515776 +777000 ekin = 1.91542872566335 | erot = 1.75408058586262 | epot = -22.4517075164596 | etot = -18.7821982049336 +778000 ekin = 2.94665474162607 | erot = 2.31805831302194 | epot = -22.4632153304498 | etot = -17.1985022758018 +779000 ekin = 3.10970934270731 | erot = 2.04446179405629 | epot = -22.4851490287702 | etot = -17.3309778920066 +780000 ekin = 2.85215832341045 | erot = 3.13312086675091 | epot = -22.4501531708741 | etot = -16.4648739807127 +781000 ekin = 2.36733074493229 | erot = 3.56399648845806 | epot = -22.4171363625471 | etot = -16.4858091291567 +782000 ekin = 2.32796510372074 | erot = 2.86343667143255 | epot = -22.3438054250098 | etot = -17.1524036498565 +783000 ekin = 1.86439500745061 | erot = 3.05233385447291 | epot = -22.2079509833896 | etot = -17.2912221214661 +784000 ekin = 2.05476588420882 | erot = 2.29789997988689 | epot = -22.1006364427793 | etot = -17.7479705786836 +785000 ekin = 2.03879516593738 | erot = 2.15052527915338 | epot = -22.0056061371158 | etot = -17.816285692025 +786000 ekin = 2.3752160296601 | erot = 2.32156698168742 | epot = -21.9727988200248 | etot = -17.2760158086773 +787000 ekin = 2.76686314352376 | erot = 2.23625261993099 | epot = -21.8969600931556 | etot = -16.8938443297008 +788000 ekin = 2.13318993659091 | erot = 2.25162748275281 | epot = -21.8604178455632 | etot = -17.4756004262194 +789000 ekin = 1.98216852118508 | erot = 1.98058785261598 | epot = -21.844134033761 | etot = -17.8813776599599 +790000 ekin = 1.67847851427146 | erot = 1.42560334440858 | epot = -21.941301490604 | etot = -18.837219631924 +791000 ekin = 2.12689982203095 | erot = 2.53200907087448 | epot = -22.0864434478656 | etot = -17.4275345549602 +792000 ekin = 1.72797703494859 | erot = 2.22448376175168 | epot = -22.1854190028922 | etot = -18.2329582061919 +793000 ekin = 3.18409314211953 | erot = 1.94056710411296 | epot = -22.3760603901177 | etot = -17.2514001438852 +794000 ekin = 2.49071782059139 | erot = 3.01186430180266 | epot = -22.4315505782774 | etot = -16.9289684558833 +795000 ekin = 2.89844296027926 | erot = 3.07659510288655 | epot = -22.5164404652995 | etot = -16.5414024021337 +796000 ekin = 2.32845268798927 | erot = 1.62708270564126 | epot = -22.5660647482766 | etot = -18.6105293546461 +797000 ekin = 2.20766900620157 | erot = 3.6597733457204 | epot = -22.5351911425215 | etot = -16.6677487905995 +798000 ekin = 2.12139450500735 | erot = 2.94419809776829 | epot = -22.53586560158 | etot = -17.4702729988044 +799000 ekin = 2.48452434226029 | erot = 2.7415786036137 | epot = -22.4941328101442 | etot = -17.2680298642702 +800000 ekin = 2.17521613585505 | erot = 2.96480330538541 | epot = -22.3818079549674 | etot = -17.2417885137269 +801000 ekin = 2.54690065539559 | erot = 2.74966931670846 | epot = -22.3008594124712 | etot = -17.0042894403671 +802000 ekin = 3.02823775407486 | erot = 2.8915936784506 | epot = -22.2024149184001 | etot = -16.2825834858746 +803000 ekin = 2.21042161290743 | erot = 2.51594019231142 | epot = -22.1069208353333 | etot = -17.3805590301145 +804000 ekin = 2.91061289296152 | erot = 1.5830418961718 | epot = -22.0839512655924 | etot = -17.5902964764591 +805000 ekin = 2.67762522194669 | erot = 3.06970455948968 | epot = -22.0793101970619 | etot = -16.3319804156255 +806000 ekin = 2.75979804034939 | erot = 2.2176860954027 | epot = -22.0549669082474 | etot = -17.0774827724953 +807000 ekin = 2.11041519443391 | erot = 2.83915265443807 | epot = -22.1073292774231 | etot = -17.1577614285511 +808000 ekin = 1.84392510139081 | erot = 2.29797054411878 | epot = -22.0753255923415 | etot = -17.9334299468319 +809000 ekin = 1.93171652686567 | erot = 1.94021167949754 | epot = -22.0668297694372 | etot = -18.194901563074 +810000 ekin = 1.97774334424761 | erot = 2.6472977913531 | epot = -22.1020544833021 | etot = -17.4770133477014 +811000 ekin = 2.2417092413671 | erot = 1.75505259459069 | epot = -22.1062654329495 | etot = -18.1095035969917 +812000 ekin = 2.49053159164605 | erot = 2.33986799245713 | epot = -22.124141511127 | etot = -17.2937419270238 +813000 ekin = 3.01755249739549 | erot = 2.24004680047387 | epot = -22.1167722656682 | etot = -16.8591729677989 +814000 ekin = 2.86045886242639 | erot = 2.24119269343823 | epot = -22.1084535534804 | etot = -17.0068019976158 +815000 ekin = 2.57503557502156 | erot = 2.76212054641368 | epot = -21.9950519676046 | etot = -16.6578958461694 +816000 ekin = 2.19961906931023 | erot = 2.59194277056134 | epot = -22.0843443380244 | etot = -17.2927824981528 +817000 ekin = 1.75062364873707 | erot = 2.66165019507354 | epot = -22.3739862599355 | etot = -17.9617124161249 +818000 ekin = 2.24809257416679 | erot = 2.59026399650675 | epot = -22.5610524731389 | etot = -17.7226959024654 +819000 ekin = 2.12537334404071 | erot = 2.59618311382673 | epot = -22.5606510650104 | etot = -17.839094607143 +820000 ekin = 1.93414650390356 | erot = 2.29085663493509 | epot = -22.4839314706954 | etot = -18.2589283318568 +821000 ekin = 2.11382182469737 | erot = 2.38685226676536 | epot = -22.47627897247 | etot = -17.9756048810073 +822000 ekin = 2.2613431095799 | erot = 2.12056938305333 | epot = -22.370909843474 | etot = -17.9889973508408 +823000 ekin = 2.31560863750917 | erot = 2.60350436456086 | epot = -22.4988996092736 | etot = -17.5797866072036 +824000 ekin = 1.73697879038959 | erot = 1.5185057021212 | epot = -22.6200401147494 | etot = -19.3645556222386 +825000 ekin = 1.63614248894086 | erot = 1.97731468932685 | epot = -22.6198150724223 | etot = -19.0063578941546 +826000 ekin = 2.00841233147246 | erot = 2.17850248200248 | epot = -22.5466518143203 | etot = -18.3597370008454 +827000 ekin = 2.18457105279113 | erot = 2.44711764942285 | epot = -22.4005870169979 | etot = -17.7688983147839 +828000 ekin = 1.91039404464085 | erot = 2.73449242191012 | epot = -22.3948651441296 | etot = -17.7499786775786 +829000 ekin = 2.07228257188588 | erot = 2.97134747466499 | epot = -22.4347910090961 | etot = -17.3911609625452 +830000 ekin = 1.99293621346915 | erot = 2.15765133255911 | epot = -22.4843800017124 | etot = -18.3337924556842 +831000 ekin = 2.33241187954984 | erot = 2.37634533076884 | epot = -22.5757045912718 | etot = -17.8669473809531 +832000 ekin = 2.02856108052035 | erot = 1.94729581180225 | epot = -22.6670251626246 | etot = -18.691168270302 +833000 ekin = 2.28623411522758 | erot = 2.15108044390973 | epot = -22.7566850878713 | etot = -18.319370528734 +834000 ekin = 2.12105013529711 | erot = 1.5116778668129 | epot = -22.7735851481702 | etot = -19.1408571460602 +835000 ekin = 2.88531776933573 | erot = 2.74027641398136 | epot = -22.8585330533172 | etot = -17.2329388700001 +836000 ekin = 3.32070208623905 | erot = 2.42231134749978 | epot = -22.8959107751695 | etot = -17.1528973414306 +837000 ekin = 2.74149226799164 | erot = 2.32127198719276 | epot = -22.8906677110002 | etot = -17.8279034558158 +838000 ekin = 3.13302338440878 | erot = 3.19829232559053 | epot = -22.9166668544453 | etot = -16.585351144446 +839000 ekin = 2.73522885875602 | erot = 2.61100294075548 | epot = -22.8499426413711 | etot = -17.5037108418596 +840000 ekin = 2.97139629828009 | erot = 1.43157972743722 | epot = -22.7763904271576 | etot = -18.3734144014403 +841000 ekin = 2.9571795545775 | erot = 2.67280681737836 | epot = -22.7408850128302 | etot = -17.1108986408743 +842000 ekin = 2.17222575948606 | erot = 2.30478646820068 | epot = -22.7382440804492 | etot = -18.2612318527624 +843000 ekin = 2.83292824269634 | erot = 2.04165126380544 | epot = -22.7426687858571 | etot = -17.8680892793554 +844000 ekin = 2.95938970875204 | erot = 1.50198210425589 | epot = -22.783719790782 | etot = -18.3223479777741 +845000 ekin = 3.16076837184522 | erot = 2.28216144351779 | epot = -22.7913524647186 | etot = -17.3484226493555 +846000 ekin = 3.3398977708405 | erot = 2.53602189023877 | epot = -22.7943227793905 | etot = -16.9184031183113 +847000 ekin = 2.14145435242079 | erot = 2.75036267291773 | epot = -22.7255800042885 | etot = -17.83376297895 +848000 ekin = 2.48912550447967 | erot = 2.81875176956459 | epot = -22.5834297802211 | etot = -17.2755525061768 +849000 ekin = 1.98023552181666 | erot = 2.5692134285068 | epot = -22.4587431120173 | etot = -17.9092941616939 +850000 ekin = 2.0475383789703 | erot = 1.80627608629883 | epot = -22.442868440532 | etot = -18.5890539752628 +851000 ekin = 2.09704360250612 | erot = 1.85768640504848 | epot = -22.4344168330881 | etot = -18.4796868255335 +852000 ekin = 1.70813487206096 | erot = 1.42387059402563 | epot = -22.3764553852037 | etot = -19.2444499191171 +853000 ekin = 2.00140314580349 | erot = 3.04689599134399 | epot = -22.4103147041128 | etot = -17.3620155669653 +854000 ekin = 3.02149896921022 | erot = 2.22990677084323 | epot = -22.4965128093929 | etot = -17.2451070693394 +855000 ekin = 2.19607047478225 | erot = 2.83672007906388 | epot = -22.5083573431917 | etot = -17.4755667893456 +856000 ekin = 2.44947669543341 | erot = 1.52884872890501 | epot = -22.4898047833717 | etot = -18.5114793590332 +857000 ekin = 2.53345481305323 | erot = 2.80399799726174 | epot = -22.39864736443 | etot = -17.061194554115 +858000 ekin = 2.20266598505728 | erot = 2.82477658278041 | epot = -22.322749893257 | etot = -17.2953073254193 +859000 ekin = 2.30655855498922 | erot = 2.31428920065484 | epot = -22.299458676259 | etot = -17.6786109206149 +860000 ekin = 1.99697183524065 | erot = 1.95028062775308 | epot = -22.3156691349687 | etot = -18.3684166719749 +861000 ekin = 2.69687116915107 | erot = 2.24433771449493 | epot = -22.3086232893581 | etot = -17.3674144057121 +862000 ekin = 2.86022987586877 | erot = 2.41684736135787 | epot = -22.2874375572893 | etot = -17.0103603200626 +863000 ekin = 2.60871204568914 | erot = 3.3557366458487 | epot = -22.2313024399491 | etot = -16.2668537484113 +864000 ekin = 2.90978326967391 | erot = 2.29745178043259 | epot = -22.1985713670251 | etot = -16.9913363169186 +865000 ekin = 1.92892881804686 | erot = 2.15731715168145 | epot = -22.0984656787339 | etot = -18.0122197090056 +866000 ekin = 1.96990768776308 | erot = 1.64764578107637 | epot = -21.9980087709689 | etot = -18.3804553021294 +867000 ekin = 1.75218832670564 | erot = 3.37220276943672 | epot = -21.9060579112704 | etot = -16.781666815128 +868000 ekin = 1.82818126605702 | erot = 2.79449094294287 | epot = -21.9401796601767 | etot = -17.3175074511768 +869000 ekin = 2.38095838431442 | erot = 2.38587739965205 | epot = -22.0329803939138 | etot = -17.2661446099473 +870000 ekin = 1.91334960398162 | erot = 3.22058637313173 | epot = -22.0372634175766 | etot = -16.9033274404632 +871000 ekin = 3.11762256076551 | erot = 2.95337521110721 | epot = -21.9585521021423 | etot = -15.8875543302696 +872000 ekin = 2.97995457097216 | erot = 1.38589789821627 | epot = -21.8388140547637 | etot = -17.4729615855753 +873000 ekin = 2.75063242740213 | erot = 2.24384409185972 | epot = -21.7621446383558 | etot = -16.767668119094 +874000 ekin = 2.42548187796032 | erot = 2.11160399589529 | epot = -21.6726796153781 | etot = -17.1355937415225 +875000 ekin = 2.99029080863986 | erot = 2.74119845235593 | epot = -21.6681717382462 | etot = -15.9366824772504 +876000 ekin = 2.13275197859305 | erot = 2.233203194222 | epot = -21.6687594523732 | etot = -17.3028042795581 +877000 ekin = 1.83070162423874 | erot = 1.6010526911626 | epot = -21.6263742280813 | etot = -18.19461991268 +878000 ekin = 2.01997494895548 | erot = 2.72070409004295 | epot = -21.632105565574 | etot = -16.8914265265756 +879000 ekin = 1.43444833027133 | erot = 2.17422677437648 | epot = -21.5501867528963 | etot = -17.9415116482485 +880000 ekin = 2.09181862571921 | erot = 2.57771231025419 | epot = -21.4847603093162 | etot = -16.8152293733428 +881000 ekin = 1.54081572899847 | erot = 1.98591498012594 | epot = -21.5197472943257 | etot = -17.9930165852013 +882000 ekin = 2.2061903789583 | erot = 2.64808794630213 | epot = -21.6149395754995 | etot = -16.760661250239 +883000 ekin = 2.22398786469444 | erot = 2.23146516226547 | epot = -21.6814015671086 | etot = -17.2259485401487 +884000 ekin = 2.78668802039765 | erot = 2.10130089852047 | epot = -21.7272273228039 | etot = -16.8392384038858 +885000 ekin = 1.92361997638943 | erot = 1.77572378933155 | epot = -21.7696517903878 | etot = -18.0703080246668 +886000 ekin = 1.99836032534883 | erot = 3.11596676947403 | epot = -21.7879382713548 | etot = -16.673611176532 +887000 ekin = 1.98879909318866 | erot = 2.81589132946027 | epot = -21.7923091863043 | etot = -16.9876187636554 +888000 ekin = 1.92041141945741 | erot = 2.3252911526479 | epot = -21.8607011941373 | etot = -17.614998622032 +889000 ekin = 1.8806357075667 | erot = 2.46119753007268 | epot = -21.9506056361693 | etot = -17.6087723985299 +890000 ekin = 1.86005551534237 | erot = 2.25705356539098 | epot = -22.0523870894554 | etot = -17.9352780087221 +891000 ekin = 2.60384568426052 | erot = 2.35330960558484 | epot = -22.1900620535717 | etot = -17.2329067637263 +892000 ekin = 2.68682478776143 | erot = 2.69192226449536 | epot = -22.2913421142228 | etot = -16.9125950619661 +893000 ekin = 2.17360632388892 | erot = 2.98553431183659 | epot = -22.2913111245685 | etot = -17.132170488843 +894000 ekin = 2.52600330506545 | erot = 2.45861329518365 | epot = -22.2813523194117 | etot = -17.2967357191626 +895000 ekin = 2.51964265942842 | erot = 2.458508768977 | epot = -22.3090530666537 | etot = -17.3309016382482 +896000 ekin = 1.83970949418621 | erot = 2.7876698428861 | epot = -22.2816769795447 | etot = -17.6542976424724 +897000 ekin = 2.36177466310812 | erot = 2.0208895092276 | epot = -22.2244555724411 | etot = -17.8417914001054 +898000 ekin = 2.11475930620727 | erot = 1.90142689771282 | epot = -22.1399515435435 | etot = -18.1237653396234 +899000 ekin = 2.62628238826603 | erot = 2.33607509693707 | epot = -22.040854543184 | etot = -17.0784970579809 +900000 ekin = 2.1134311489616 | erot = 2.28923041198217 | epot = -22.042922147544 | etot = -17.6402605866003 +901000 ekin = 1.9156742929676 | erot = 1.81441237665855 | epot = -22.0776682049659 | etot = -18.3475815353397 +902000 ekin = 2.56902181313363 | erot = 2.49856756454338 | epot = -22.0065137105888 | etot = -16.9389243329118 +903000 ekin = 1.85774740371253 | erot = 2.17490444163848 | epot = -21.9440961512363 | etot = -17.9114443058853 +904000 ekin = 1.86493397406833 | erot = 2.32873873815716 | epot = -21.8931358584844 | etot = -17.6994631462589 +905000 ekin = 2.31979070947169 | erot = 2.14360558294755 | epot = -21.824385320242 | etot = -17.3609890278228 +906000 ekin = 2.49844805906095 | erot = 2.24842339845928 | epot = -21.8343155675942 | etot = -17.087444110074 +907000 ekin = 4.2050069684007 | erot = 2.50213003512293 | epot = -21.926981437738 | etot = -15.2198444342144 +908000 ekin = 3.27384188266606 | erot = 2.113986364986 | epot = -22.0851390841283 | etot = -16.6973108364762 +909000 ekin = 2.63126156907554 | erot = 1.92589592890071 | epot = -22.2067426627273 | etot = -17.649585164751 +910000 ekin = 2.59247391196527 | erot = 2.91530974700789 | epot = -22.3083595488238 | etot = -16.8005758898507 +911000 ekin = 2.58542931349158 | erot = 4.35273181589072 | epot = -22.3703725466068 | etot = -15.4322114172245 +912000 ekin = 3.05788115941417 | erot = 3.70629270837706 | epot = -22.3924331468687 | etot = -15.6282592790774 +913000 ekin = 2.82179099955174 | erot = 2.17271040546975 | epot = -22.3592523787226 | etot = -17.3647509737011 +914000 ekin = 2.15502438011904 | erot = 1.21668409626845 | epot = -22.2678100512732 | etot = -18.8961015748857 +915000 ekin = 1.59606663662058 | erot = 2.96270026674799 | epot = -22.1740650061606 | etot = -17.615298102792 +916000 ekin = 2.59113116114426 | erot = 3.74925276784446 | epot = -22.2376802645764 | etot = -15.8972963355877 +917000 ekin = 3.04931771481537 | erot = 2.87183708314021 | epot = -22.2631766381559 | etot = -16.3420218402004 +918000 ekin = 2.92188996322642 | erot = 2.63336986904281 | epot = -22.2586011448583 | etot = -16.7033413125891 +919000 ekin = 3.21078589975638 | erot = 2.75946192406924 | epot = -22.2354679015341 | etot = -16.2652200777085 +920000 ekin = 2.28588196467068 | erot = 2.37332214874002 | epot = -22.2033589800159 | etot = -17.5441548666052 +921000 ekin = 2.38962275209347 | erot = 2.43661594631483 | epot = -22.1850468087942 | etot = -17.3588081103859 +922000 ekin = 2.30444121290069 | erot = 2.41446680487179 | epot = -22.1364838134968 | etot = -17.4175757957243 +923000 ekin = 2.49328668364371 | erot = 2.66692739305866 | epot = -22.1214525565084 | etot = -16.961238479806 +924000 ekin = 1.53749552443357 | erot = 2.96826070169594 | epot = -22.0894201538095 | etot = -17.58366392768 +925000 ekin = 1.85840160112661 | erot = 1.96300614534087 | epot = -22.0261080308484 | etot = -18.2047002843809 +926000 ekin = 1.36444139420093 | erot = 2.1171911056521 | epot = -22.0105169062661 | etot = -18.5288844064131 +927000 ekin = 2.55080456695379 | erot = 2.08771192494034 | epot = -22.0296775970306 | etot = -17.3911611051365 +928000 ekin = 2.08687563155734 | erot = 2.73937352627042 | epot = -22.0655254209395 | etot = -17.2392762631117 +929000 ekin = 1.85842465674464 | erot = 1.85229951899858 | epot = -22.161879510768 | etot = -18.4511553350248 +930000 ekin = 1.98312460976539 | erot = 2.1107410982594 | epot = -22.14836282055 | etot = -18.0544971125252 +931000 ekin = 2.44403538776918 | erot = 1.87099700190232 | epot = -22.0455015122594 | etot = -17.7304691225879 +932000 ekin = 2.7450847259232 | erot = 2.34428750425033 | epot = -22.0610452671158 | etot = -16.9716730369423 +933000 ekin = 3.03611053551161 | erot = 2.51768120120295 | epot = -21.9625013660046 | etot = -16.4087096292901 +934000 ekin = 2.94656859108538 | erot = 2.48807299457996 | epot = -21.861427363924 | etot = -16.4267857782587 +935000 ekin = 2.79276097099932 | erot = 2.14683659927043 | epot = -21.8273092000012 | etot = -16.8877116297315 +936000 ekin = 2.97178317336133 | erot = 2.07585468409967 | epot = -21.8285263420326 | etot = -16.7808884845716 +937000 ekin = 3.04678623330025 | erot = 2.3469475727902 | epot = -21.7540111620946 | etot = -16.3602773560041 +938000 ekin = 2.98751343731959 | erot = 2.36094469095133 | epot = -21.6698990656412 | etot = -16.3214409373703 +939000 ekin = 2.58148991378899 | erot = 2.28540307033942 | epot = -21.641624391377 | etot = -16.7747314072486 +940000 ekin = 2.64449140269543 | erot = 2.76444805229845 | epot = -21.5519193090555 | etot = -16.1429798540616 +941000 ekin = 2.27119597888968 | erot = 2.6047011226429 | epot = -21.4613787017959 | etot = -16.5854816002633 +942000 ekin = 1.87372343217533 | erot = 2.80846718394805 | epot = -21.3627475231486 | etot = -16.6805569070252 +943000 ekin = 2.47144243861285 | erot = 2.33780411758964 | epot = -21.3635196463293 | etot = -16.5542730901269 +944000 ekin = 2.13395812695593 | erot = 1.92152946754219 | epot = -21.3250397924826 | etot = -17.2695521979844 +945000 ekin = 2.55906013749132 | erot = 2.2064112111687 | epot = -21.3688330068161 | etot = -16.6033616581561 +946000 ekin = 2.36057360323902 | erot = 2.87561909021941 | epot = -21.3642087487724 | etot = -16.128016055314 +947000 ekin = 2.0664007802554 | erot = 1.8712733843037 | epot = -21.3615863875836 | etot = -17.4239122230245 +948000 ekin = 1.84827298766581 | erot = 1.37746869479931 | epot = -21.4042186851624 | etot = -18.1784770026972 +949000 ekin = 1.76268582715986 | erot = 2.31704980534492 | epot = -21.4240851264671 | etot = -17.3443494939624 +950000 ekin = 1.71596526195605 | erot = 2.24238613701562 | epot = -21.4136184248624 | etot = -17.4552670258908 +951000 ekin = 1.97739431794919 | erot = 2.32356723589743 | epot = -21.4746626443703 | etot = -17.1737010905236 +952000 ekin = 2.93969915889367 | erot = 2.72641565709973 | epot = -21.5183559681327 | etot = -15.8522411521393 +953000 ekin = 2.94576770934606 | erot = 2.38856498634115 | epot = -21.5141407104899 | etot = -16.1798080148027 +954000 ekin = 3.09120782928501 | erot = 1.98547863545544 | epot = -21.4220978424351 | etot = -16.3454113776947 +955000 ekin = 3.57635302907509 | erot = 2.07344226252239 | epot = -21.3055276294275 | etot = -15.65573233783 +956000 ekin = 2.96199697760255 | erot = 3.68176573533001 | epot = -21.1569123839441 | etot = -14.5131496710115 +957000 ekin = 2.99343140156395 | erot = 2.6641673976979 | epot = -20.9767503534011 | etot = -15.3191515541393 +958000 ekin = 2.66519710291016 | erot = 2.94296730915348 | epot = -20.778322783175 | etot = -15.1701583711114 +959000 ekin = 1.92859078964251 | erot = 2.44737003089627 | epot = -20.7022563699757 | etot = -16.3262955494369 +960000 ekin = 1.49451727360012 | erot = 3.13583888779427 | epot = -20.7118848436939 | etot = -16.0815286822995 +961000 ekin = 1.95030797402212 | erot = 2.08601754519332 | epot = -20.7116280307748 | etot = -16.6753025115593 +962000 ekin = 2.02519672504697 | erot = 1.8993614904036 | epot = -20.7772856698007 | etot = -16.8527274543501 +963000 ekin = 1.81866098250674 | erot = 2.47413067985077 | epot = -20.8446590259958 | etot = -16.5518673636383 +964000 ekin = 2.82274927013719 | erot = 2.43518028535965 | epot = -20.9038261011269 | etot = -15.64589654563 +965000 ekin = 2.55107687208175 | erot = 2.29878175210651 | epot = -20.9717669792334 | etot = -16.1219083550452 +966000 ekin = 2.1200913755337 | erot = 2.2846988725502 | epot = -21.0606259488472 | etot = -16.6558357007633 +967000 ekin = 1.58229605946639 | erot = 3.55757301639252 | epot = -21.1224849810159 | etot = -15.982615905157 +968000 ekin = 1.95011274740584 | erot = 2.3752003899703 | epot = -21.1147445818894 | etot = -16.7894314445132 +969000 ekin = 2.19259033480515 | erot = 2.45911844664679 | epot = -21.0841141670188 | etot = -16.4324053855669 +970000 ekin = 1.87048608890169 | erot = 2.95646346755995 | epot = -21.0142741201673 | etot = -16.1873245637056 +971000 ekin = 1.950153162929 | erot = 3.0717285905854 | epot = -20.9854323440231 | etot = -15.9635505905087 +972000 ekin = 1.93197938125398 | erot = 2.56232300543577 | epot = -20.9700672251306 | etot = -16.4757648384409 +973000 ekin = 2.21536036218028 | erot = 2.92680374210101 | epot = -20.9735070987956 | etot = -15.8313429945143 +974000 ekin = 2.53787477442507 | erot = 2.68950390909793 | epot = -20.9249780227203 | etot = -15.6975993391973 +975000 ekin = 3.3832404833891 | erot = 2.33888514036507 | epot = -20.8975294326534 | etot = -15.1754038088992 +976000 ekin = 2.84644457799265 | erot = 3.11578234174529 | epot = -20.8919958508098 | etot = -14.9297689310719 +977000 ekin = 2.71728271399263 | erot = 2.50842582300821 | epot = -20.8689034899506 | etot = -15.6431949529497 +978000 ekin = 1.79447160570111 | erot = 2.0736426807417 | epot = -20.8420102217514 | etot = -16.9738959353086 +979000 ekin = 1.87121723303036 | erot = 2.21930404593537 | epot = -20.7748213462523 | etot = -16.6843000672865 +980000 ekin = 1.92329753072694 | erot = 1.58075512357095 | epot = -20.7449893755876 | etot = -17.2409367212897 +981000 ekin = 1.54378956643562 | erot = 2.05667260838343 | epot = -20.8055475552994 | etot = -17.2050853804803 +982000 ekin = 1.84106018589786 | erot = 1.96434982363189 | epot = -20.9115392638984 | etot = -17.1061292543687 +983000 ekin = 2.72419781781661 | erot = 1.79041192395563 | epot = -20.935370561762 | etot = -16.4207608199898 +984000 ekin = 3.62592878226169 | erot = 2.63360520982709 | epot = -21.0391300854773 | etot = -14.7795960933885 +985000 ekin = 2.94852029277516 | erot = 2.17123324675229 | epot = -21.210668025134 | etot = -16.0909144856065 +986000 ekin = 2.87308205004233 | erot = 2.17802315487852 | epot = -21.3375937115616 | etot = -16.2864885066408 +987000 ekin = 3.37012638403781 | erot = 2.51985184465596 | epot = -21.4043627880157 | etot = -15.514384559322 +988000 ekin = 3.46870329025365 | erot = 3.24288958557111 | epot = -21.4574256625201 | etot = -14.7458327866953 +989000 ekin = 2.84167714920458 | erot = 2.20794124486355 | epot = -21.6063889534189 | etot = -16.5567705593508 +990000 ekin = 2.79616762915596 | erot = 1.83962543905575 | epot = -21.6049428673847 | etot = -16.969149799173 +991000 ekin = 3.12376374867622 | erot = 3.19217780569165 | epot = -21.5124272449002 | etot = -15.1964856905324 +992000 ekin = 3.28266282243327 | erot = 2.63435990952508 | epot = -21.3973672594977 | etot = -15.4803445275393 +993000 ekin = 3.03845590773447 | erot = 2.22451011589011 | epot = -21.3214832241627 | etot = -16.0585172005382 +994000 ekin = 3.17417330085466 | erot = 2.79358287085479 | epot = -21.2400043434466 | etot = -15.2722481717371 +995000 ekin = 3.20646780888655 | erot = 1.72565517852613 | epot = -21.1372155372729 | etot = -16.2050925498602 +996000 ekin = 3.05109485375234 | erot = 3.18000631651671 | epot = -21.0952864235923 | etot = -14.8641852533233 +997000 ekin = 2.95625677593347 | erot = 3.15916554858247 | epot = -21.058148007987 | etot = -14.942725683471 +998000 ekin = 3.06605914614908 | erot = 1.97682176881012 | epot = -20.9834240684974 | etot = -15.9405431535382 +999000 ekin = 2.08919327368179 | erot = 2.76364485800616 | epot = -20.9705413117635 | etot = -16.1177031800756 +1000000 ekin = 2.11761701334905 | erot = 2.1409630347026 | epot = -20.9096627221725 | etot = -16.6510826741208 + 1000000 0.094116312 -1.3659956 0.059141691 -1.1745029 -3.0654283e-05 +Loop time of 43.6978 on 1 procs for 1000000 steps with 16 atoms + +Performance: 19772.150 tau/day, 22884.433 timesteps/s +98.6% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 32.769 | 32.769 | 32.769 | 0.0 | 74.99 +Bond | 0.93071 | 0.93071 | 0.93071 | 0.0 | 2.13 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.19584 | 0.19584 | 0.19584 | 0.0 | 0.45 +Output | 1e-05 | 1e-05 | 1e-05 | 0.0 | 0.00 +Modify | 9.4507 | 9.4507 | 9.4507 | 0.0 | 21.63 +Other | | 0.3515 | | | 0.80 + +Nlocal: 16 ave 16 max 16 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 116 ave 116 max 116 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 116 +Ave neighs/atom = 7.25 +Ave special neighs/atom = 3.75 +Neighbor list builds = 0 +Dangerous builds = 0 + +#write_restart config.${number}.* +Total wall time: 0:00:43 diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex2/log.18Jun19.duplex2.g++.4 b/examples/USER/cgdna/examples/oxDNA2/duplex2/log.18Jun19.duplex2.g++.4 new file mode 100644 index 0000000000000000000000000000000000000000..8989bce5efb0ddf39bf95854a36bc2cd50dd58ac --- /dev/null +++ b/examples/USER/cgdna/examples/oxDNA2/duplex2/log.18Jun19.duplex2.g++.4 @@ -0,0 +1,1173 @@ +LAMMPS (18 Jun 2019) +variable number equal 2 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 0.1 +units lj + +dimension 3 + +newton off + +boundary p p p + +atom_style hybrid bond ellipsoid +atom_modify sort 0 1.0 + +# Pair interactions require lists of neighbours to be calculated +neighbor 1.0 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex2 + orthogonal box = (-20 -20 -20) to (20 20 20) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 16 atoms + reading velocities ... + 16 velocities + 16 ellipsoids + scanning bonds ... + 2 = max bonds/atom + reading bonds ... + 13 bonds + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 6 = max # of special neighbors + special bonds CPU = 0.000162 secs + read_data CPU = 0.002971 secs + +set atom * mass 3.1575 + 16 settings made for mass + +group all type 1 4 +16 atoms in group all + +# oxDNA bond interactions - FENE backbone +bond_style oxdna2/fene +bond_coeff * 2.0 0.25 0.7564 + +# oxDNA pair interactions +pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh +pair_coeff * * oxdna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 +pair_coeff * * oxdna2/stk seqav ${T} 1.3523 2.6717 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/stk seqav 0.1 1.3523 2.6717 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/hbond seqav 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 1 4 oxdna2/hbond seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 2 3 oxdna2/hbond seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff * * oxdna2/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 +pair_coeff * * oxdna2/coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793 +pair_coeff * * oxdna2/dh ${T} 1.0 0.815 +pair_coeff * * oxdna2/dh 0.1 1.0 0.815 + +# NVE ensemble +#fix 1 all nve/dot +fix 1 all nve/dotc/langevin ${T} ${T} 0.03 457145 angmom 10 +fix 1 all nve/dotc/langevin 0.1 ${T} 0.03 457145 angmom 10 +fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10 +#fix 1 all nve/asphere +#fix 2 all langevin ${T} ${T} 0.03 457145 angmom 10 + +timestep 1e-5 + +#comm_style tiled +#fix 3 all balance 10000 1.1 rcb + +#compute mol all chunk/atom molecule +#compute mychunk all vcm/chunk mol +#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector + +#dump pos all xyz ${ofreq} traj.${number}.xyz + +#compute quat all property/atom quatw quati quatj quatk +#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4] +#dump_modify quat sort id +#dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le" + +compute erot all erotate/asphere +compute ekin all ke +compute epot all pe +variable erot equal c_erot +variable ekin equal c_ekin +variable epot equal c_epot +variable etot equal c_erot+c_ekin+c_epot +fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes +fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes + +#dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz +#dump_modify out sort id +#dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le" + +run 1000000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.6274 + ghost atom cutoff = 2.6274 + binsize = 1.3137, bins = 31 31 31 + 6 neighbor lists, perpetual/occasional/extra = 6 0 0 + (1) pair oxdna2/excv, perpetual + attributes: half, newton off + pair build: half/bin/newtoff + stencil: half/bin/3d/newtoff + bin: standard + (2) pair oxdna2/stk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (3) pair oxdna2/hbond, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (4) pair oxdna2/xstk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (5) pair oxdna2/coaxstk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (6) pair oxdna2/dh, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 7.777 | 7.959 | 8.142 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -1.5358787 0.0096742456 -1.5262045 1.0127369e-05 +1000 ekin = 1.34554291364716 | erot = 2.30525041754444 | epot = -24.3924150888896 | etot = -20.741621757698 +2000 ekin = 2.15972469811184 | erot = 2.1628675965276 | epot = -24.3548203354875 | etot = -20.0322280408481 +3000 ekin = 3.26433550542939 | erot = 2.76107866472087 | epot = -24.2947953202752 | etot = -18.269381150125 +4000 ekin = 1.9203212531997 | erot = 2.133394384253 | epot = -24.234098584123 | etot = -20.1803829466703 +5000 ekin = 1.35481075814721 | erot = 2.00854026688447 | epot = -24.1768963201279 | etot = -20.8135452950963 +6000 ekin = 2.18974627635306 | erot = 1.73271671162436 | epot = -24.1096616118305 | etot = -20.1871986238531 +7000 ekin = 2.65472853187395 | erot = 1.73258720631297 | epot = -24.0561118130561 | etot = -19.6687960748691 +8000 ekin = 2.51192327964357 | erot = 2.34132844779952 | epot = -23.9708695663488 | etot = -19.1176178389058 +9000 ekin = 2.24554900802464 | erot = 2.0522939078286 | epot = -23.874757758319 | etot = -19.5769148424658 +10000 ekin = 2.36227360512089 | erot = 1.80185994066737 | epot = -23.7793375260418 | etot = -19.6152039802535 +11000 ekin = 2.03264234985168 | erot = 1.68707706801736 | epot = -23.7396221351636 | etot = -20.0199027172945 +12000 ekin = 2.66329111303325 | erot = 2.49804687909781 | epot = -23.7366995564469 | etot = -18.5753615643158 +13000 ekin = 1.89677055811531 | erot = 2.34624821263612 | epot = -23.6591067615901 | etot = -19.4160879908387 +14000 ekin = 1.91279445145792 | erot = 2.13129118502405 | epot = -23.6468743458148 | etot = -19.6027887093328 +15000 ekin = 2.41876331112169 | erot = 2.07362128417238 | epot = -23.5767792498568 | etot = -19.0843946545628 +16000 ekin = 2.76615310647131 | erot = 1.19495009524763 | epot = -23.4862363509196 | etot = -19.5251331492006 +17000 ekin = 2.45632569069911 | erot = 2.37627186077148 | epot = -23.500787861849 | etot = -18.6681903103784 +18000 ekin = 2.18348858414473 | erot = 2.46933014500077 | epot = -23.5223047738331 | etot = -18.8694860446876 +19000 ekin = 2.2074746303434 | erot = 2.45349372324724 | epot = -23.4618353655003 | etot = -18.8008670119096 +20000 ekin = 2.06964129991908 | erot = 1.80832666230414 | epot = -23.4930879797962 | etot = -19.615120017573 +21000 ekin = 2.26572194434983 | erot = 2.76680470094409 | epot = -23.5023070260553 | etot = -18.4697803807614 +22000 ekin = 2.69295306575102 | erot = 1.86984875574017 | epot = -23.4463493063166 | etot = -18.8835474848254 +23000 ekin = 1.99930153068661 | erot = 2.27735339437466 | epot = -23.3493214662276 | etot = -19.0726665411663 +24000 ekin = 2.20679650752062 | erot = 2.98147599881873 | epot = -23.273517698415 | etot = -18.0852451920757 +25000 ekin = 2.28085541692287 | erot = 2.99165466281124 | epot = -23.2072100929465 | etot = -17.9347000132124 +26000 ekin = 1.9530124305314 | erot = 2.81680126246586 | epot = -23.0636678500934 | etot = -18.2938541570962 +27000 ekin = 1.96948983508855 | erot = 2.69266617300682 | epot = -22.9870601707012 | etot = -18.3249041626058 +28000 ekin = 2.02061868464074 | erot = 2.37038530969117 | epot = -22.9383598315964 | etot = -18.5473558372645 +29000 ekin = 2.51387846128098 | erot = 2.0265039132053 | epot = -22.888959880923 | etot = -18.3485775064367 +30000 ekin = 1.95889729807242 | erot = 2.1170713545074 | epot = -22.7896312662562 | etot = -18.7136626136764 +31000 ekin = 1.81775203419098 | erot = 2.326796842935 | epot = -22.7561124537192 | etot = -18.6115635765932 +32000 ekin = 1.87947265787065 | erot = 2.0009346769358 | epot = -22.8533570528062 | etot = -18.9729497179997 +33000 ekin = 1.77435214491107 | erot = 1.82826131933673 | epot = -22.8632647352802 | etot = -19.2606512710324 +34000 ekin = 2.27098719472917 | erot = 3.11275511420439 | epot = -22.9527052663856 | etot = -17.5689629574521 +35000 ekin = 2.88921171289845 | erot = 1.82538384737236 | epot = -23.0316569923336 | etot = -18.3170614320628 +36000 ekin = 2.40471013682393 | erot = 2.59817148723643 | epot = -23.1277697887139 | etot = -18.1248881646536 +37000 ekin = 2.23499312928139 | erot = 1.74662115184433 | epot = -23.1542126827759 | etot = -19.1725984016501 +38000 ekin = 2.13875747252781 | erot = 3.07733571118648 | epot = -23.0916051545794 | etot = -17.8755119708651 +39000 ekin = 2.08901196654187 | erot = 2.81975762995374 | epot = -23.0796147800379 | etot = -18.1708451835423 +40000 ekin = 2.95155149177527 | erot = 2.19459039829335 | epot = -23.141500571363 | etot = -17.9953586812944 +41000 ekin = 2.49235596566196 | erot = 3.45295839915509 | epot = -23.115526015811 | etot = -17.1702116509939 +42000 ekin = 2.58401591894786 | erot = 3.0976076851145 | epot = -23.0181097727229 | etot = -17.3364861686605 +43000 ekin = 2.17593293893362 | erot = 2.65403748718844 | epot = -22.8962504257564 | etot = -18.0662799996343 +44000 ekin = 2.34068034665607 | erot = 3.294882771572 | epot = -22.8143844644656 | etot = -17.1788213462375 +45000 ekin = 1.87200112415306 | erot = 3.49863859200052 | epot = -22.6989374637074 | etot = -17.3282977475538 +46000 ekin = 2.60943921333194 | erot = 2.23170007842725 | epot = -22.5884035122493 | etot = -17.7472642204901 +47000 ekin = 1.89594756436345 | erot = 3.4002587629387 | epot = -22.4938472923117 | etot = -17.1976409650096 +48000 ekin = 2.49339593279701 | erot = 2.5104785556399 | epot = -22.5372062210456 | etot = -17.5333317326087 +49000 ekin = 3.2041407554348 | erot = 2.17669016194865 | epot = -22.5688036423094 | etot = -17.1879727249259 +50000 ekin = 2.93024070185999 | erot = 1.55416219951966 | epot = -22.6087903765995 | etot = -18.1243874752199 +51000 ekin = 2.8585759501124 | erot = 2.69193261792584 | epot = -22.6228353253324 | etot = -17.0723267572942 +52000 ekin = 2.3079418078843 | erot = 1.84260643306147 | epot = -22.6230480697441 | etot = -18.4724998287983 +53000 ekin = 3.1803685919024 | erot = 1.67451273370508 | epot = -22.6834814309773 | etot = -17.8286001053698 +54000 ekin = 2.6151376953128 | erot = 1.96091197875017 | epot = -22.7484551927013 | etot = -18.1724055186384 +55000 ekin = 3.1639577845443 | erot = 2.86286196426802 | epot = -22.7917236196438 | etot = -16.7649038708315 +56000 ekin = 2.52994034294643 | erot = 3.05544364249365 | epot = -22.7651844773103 | etot = -17.1798004918702 +57000 ekin = 2.40889871674401 | erot = 3.4525690879514 | epot = -22.7113139496974 | etot = -16.849846145002 +58000 ekin = 1.9363727739706 | erot = 2.52762778976703 | epot = -22.6468058892224 | etot = -18.1828053254848 +59000 ekin = 2.55505415922972 | erot = 3.52385701835933 | epot = -22.6037443858311 | etot = -16.5248332082421 +60000 ekin = 2.80945252332612 | erot = 2.88606183204889 | epot = -22.5227874119079 | etot = -16.8272730565329 +61000 ekin = 2.69750183117722 | erot = 2.55373633146433 | epot = -22.4306469225965 | etot = -17.1794087599549 +62000 ekin = 2.74494354639602 | erot = 2.23074517653766 | epot = -22.3675792436719 | etot = -17.3918905207383 +63000 ekin = 2.66335513293138 | erot = 2.46159865380861 | epot = -22.3527707145482 | etot = -17.2278169278082 +64000 ekin = 2.12832019835147 | erot = 2.78772793164811 | epot = -22.3048690294469 | etot = -17.3888208994473 +65000 ekin = 1.88429801911228 | erot = 2.70719871478483 | epot = -22.3342736701749 | etot = -17.7427769362778 +66000 ekin = 2.77106091929282 | erot = 1.94126620531915 | epot = -22.338257942783 | etot = -17.625930818171 +67000 ekin = 2.53561386235746 | erot = 2.45901054739082 | epot = -22.3780784743028 | etot = -17.3834540645545 +68000 ekin = 2.9678648663671 | erot = 1.95502711706149 | epot = -22.4420512915713 | etot = -17.5191593081427 +69000 ekin = 2.61501630036274 | erot = 2.2429513448561 | epot = -22.3607835407198 | etot = -17.502815895501 +70000 ekin = 2.41492598760663 | erot = 2.80885610657203 | epot = -22.2905725083407 | etot = -17.066790414162 +71000 ekin = 2.65062529541957 | erot = 2.88868401392431 | epot = -22.2951070257787 | etot = -16.7557977164349 +72000 ekin = 2.93273744051009 | erot = 2.82552508252073 | epot = -22.4016757930526 | etot = -16.6434132700218 +73000 ekin = 2.18922665452238 | erot = 3.03559183860538 | epot = -22.4509770394845 | etot = -17.2261585463568 +74000 ekin = 2.16074843540078 | erot = 2.83668185121384 | epot = -22.4374624006144 | etot = -17.4400321139998 +75000 ekin = 1.52329638473031 | erot = 1.91520672578907 | epot = -22.5623153080324 | etot = -19.123812197513 +76000 ekin = 1.89250964827726 | erot = 2.83358650938892 | epot = -22.6698326202442 | etot = -17.943736462578 +77000 ekin = 2.82066630152179 | erot = 3.19779433197964 | epot = -22.7402096770599 | etot = -16.7217490435584 +78000 ekin = 2.42603824235662 | erot = 2.82319136688957 | epot = -22.7334053911689 | etot = -17.4841757819227 +79000 ekin = 2.1571494738421 | erot = 1.67722302323495 | epot = -22.7616861631187 | etot = -18.9273136660417 +80000 ekin = 2.3760789053548 | erot = 2.58372913427157 | epot = -22.6889139769023 | etot = -17.729105937276 +81000 ekin = 2.73468961033338 | erot = 1.92748741387075 | epot = -22.6388260929897 | etot = -17.9766490687856 +82000 ekin = 1.90565370838817 | erot = 1.71715050303634 | epot = -22.5547415381056 | etot = -18.9319373266811 +83000 ekin = 1.63698443616271 | erot = 1.88092293220519 | epot = -22.4792739412377 | etot = -18.9613665728698 +84000 ekin = 1.65571812906993 | erot = 2.10290321918187 | epot = -22.4031972735297 | etot = -18.6445759252779 +85000 ekin = 2.40863681830855 | erot = 2.04741059095057 | epot = -22.321221903585 | etot = -17.8651744943259 +86000 ekin = 2.50560893716733 | erot = 1.80624308622105 | epot = -22.3789065133115 | etot = -18.0670544899231 +87000 ekin = 2.13576456371582 | erot = 1.97115993651017 | epot = -22.4335511413526 | etot = -18.3266266411266 +88000 ekin = 1.74897318407528 | erot = 2.37233945814529 | epot = -22.4142028246849 | etot = -18.2928901824643 +89000 ekin = 1.85559683216276 | erot = 3.29559734355419 | epot = -22.4519626048678 | etot = -17.3007684291509 +90000 ekin = 2.22181579992018 | erot = 2.33948779846394 | epot = -22.5289826258985 | etot = -17.9676790275144 +91000 ekin = 2.40596540834273 | erot = 3.11545124680293 | epot = -22.4975752624166 | etot = -16.9761586072709 +92000 ekin = 2.6773157744569 | erot = 3.00279439655287 | epot = -22.4834827179575 | etot = -16.8033725469477 +93000 ekin = 3.0427813598525 | erot = 3.03722776158512 | epot = -22.4121259471479 | etot = -16.3321168257103 +94000 ekin = 3.20507830840023 | erot = 1.86440047317737 | epot = -22.5079833350679 | etot = -17.4385045534903 +95000 ekin = 3.4839955648833 | erot = 2.87934575393031 | epot = -22.5675869456428 | etot = -16.2042456268292 +96000 ekin = 2.8873631080951 | erot = 2.38554372248299 | epot = -22.5453635283434 | etot = -17.2724566977653 +97000 ekin = 1.92899149350272 | erot = 2.09886479790579 | epot = -22.5208382020819 | etot = -18.4929819106733 +98000 ekin = 2.21420868967462 | erot = 3.66528252896999 | epot = -22.4426781355708 | etot = -16.5631869169262 +99000 ekin = 1.98238051924192 | erot = 2.77358159119584 | epot = -22.3579409961467 | etot = -17.6019788857089 +100000 ekin = 1.80278462349605 | erot = 2.65457154995031 | epot = -22.2926900475079 | etot = -17.8353338740616 +101000 ekin = 2.14042196591663 | erot = 2.38610603254675 | epot = -22.2789462117326 | etot = -17.7524182132692 +102000 ekin = 1.54923043145398 | erot = 2.30485616158943 | epot = -22.27519637673 | etot = -18.4211097836866 +103000 ekin = 1.66618004359352 | erot = 2.82192794888076 | epot = -22.3284746660305 | etot = -17.8403666735562 +104000 ekin = 1.8840390723585 | erot = 3.37607054348826 | epot = -22.4068162519772 | etot = -17.1467066361304 +105000 ekin = 2.08970806137592 | erot = 2.01278733908098 | epot = -22.450865561264 | etot = -18.3483701608071 +106000 ekin = 2.87186619049714 | erot = 1.95029477179727 | epot = -22.46479383237 | etot = -17.6426328700756 +107000 ekin = 2.28516102595382 | erot = 1.55115426482475 | epot = -22.420448971169 | etot = -18.5841336803904 +108000 ekin = 2.4440862469061 | erot = 1.71323205815914 | epot = -22.4934628688132 | etot = -18.336144563748 +109000 ekin = 2.33376449416318 | erot = 2.92962175925398 | epot = -22.4792154966925 | etot = -17.2158292432753 +110000 ekin = 2.7815613020599 | erot = 2.36483486971455 | epot = -22.4384263756784 | etot = -17.2920302039039 +111000 ekin = 2.32472851347632 | erot = 2.09554567134105 | epot = -22.3756448055424 | etot = -17.955370620725 +112000 ekin = 2.91126509700492 | erot = 1.8278781240038 | epot = -22.2278235937356 | etot = -17.4886803727269 +113000 ekin = 2.82522334536064 | erot = 1.67936756938672 | epot = -22.2030639545535 | etot = -17.6984730398062 +114000 ekin = 3.42964629994365 | erot = 2.67287683722422 | epot = -22.3274259722919 | etot = -16.224902835124 +115000 ekin = 3.0542495603856 | erot = 1.72370226125566 | epot = -22.3530732875163 | etot = -17.575121465875 +116000 ekin = 3.19934505541307 | erot = 3.20304074939432 | epot = -22.4112422200445 | etot = -16.0088564152371 +117000 ekin = 3.03942349360439 | erot = 2.40720645224432 | epot = -22.3646852618703 | etot = -16.9180553160216 +118000 ekin = 3.21704225120818 | erot = 1.46425401673931 | epot = -22.2864155249032 | etot = -17.6051192569557 +119000 ekin = 2.33989996826882 | erot = 3.07668030790319 | epot = -22.2283862990246 | etot = -16.8118060228526 +120000 ekin = 1.93772242476321 | erot = 2.20130457047854 | epot = -22.1620199969907 | etot = -18.022993001749 +121000 ekin = 1.94013950333198 | erot = 3.08987281123525 | epot = -22.1565667857742 | etot = -17.126554471207 +122000 ekin = 1.68663003450368 | erot = 1.73461876453175 | epot = -22.2565715090021 | etot = -18.8353227099667 +123000 ekin = 1.72841976989173 | erot = 2.32750063038672 | epot = -22.3665160016578 | etot = -18.3105956013793 +124000 ekin = 2.73468934475335 | erot = 1.93313584543739 | epot = -22.378088078826 | etot = -17.7102628886353 +125000 ekin = 2.77507735763211 | erot = 1.95244582221334 | epot = -22.3863676939847 | etot = -17.6588445141392 +126000 ekin = 2.04549959008918 | erot = 1.485897173428 | epot = -22.4226219879524 | etot = -18.8912252244352 +127000 ekin = 1.86410777734907 | erot = 1.58829497411524 | epot = -22.4027380289015 | etot = -18.9503352774372 +128000 ekin = 1.63329448006254 | erot = 1.88032753965974 | epot = -22.3918784566533 | etot = -18.8782564369311 +129000 ekin = 2.51522192674941 | erot = 2.38822614049102 | epot = -22.396225517968 | etot = -17.4927774507275 +130000 ekin = 1.61191166117177 | erot = 2.81688343133435 | epot = -22.341565060394 | etot = -17.9127699678878 +131000 ekin = 2.29569747740708 | erot = 2.2886876976091 | epot = -22.2184139794107 | etot = -17.6340288043945 +132000 ekin = 2.97393694467802 | erot = 2.3613525440602 | epot = -22.1410658382525 | etot = -16.8057763495143 +133000 ekin = 2.01357676743257 | erot = 2.125828419273 | epot = -22.1312019600638 | etot = -17.9917967733582 +134000 ekin = 1.56048037412857 | erot = 2.84208065022547 | epot = -22.0682869067536 | etot = -17.6657258823995 +135000 ekin = 1.79811942319758 | erot = 2.40075843487508 | epot = -22.0853555614258 | etot = -17.8864777033532 +136000 ekin = 1.63631696233012 | erot = 2.13166656554854 | epot = -22.0879615470249 | etot = -18.3199780191463 +137000 ekin = 2.36040439516093 | erot = 1.93785486632901 | epot = -22.1234845924018 | etot = -17.8252253309118 +138000 ekin = 2.94591421775872 | erot = 1.58866111192914 | epot = -22.1783168558241 | etot = -17.6437415261363 +139000 ekin = 3.17560544591524 | erot = 2.24933296614107 | epot = -22.2966418842012 | etot = -16.8717034721449 +140000 ekin = 2.24781162873235 | erot = 3.05934139328612 | epot = -22.4681108223249 | etot = -17.1609578003064 +141000 ekin = 1.89078628042285 | erot = 3.13246933186326 | epot = -22.730922227649 | etot = -17.7076666153629 +142000 ekin = 2.51033894675651 | erot = 2.4942894309123 | epot = -22.8404165502847 | etot = -17.8357881726159 +143000 ekin = 2.40438807844298 | erot = 2.71461817456284 | epot = -22.8207220890738 | etot = -17.7017158360679 +144000 ekin = 1.9307425487964 | erot = 2.67760329085926 | epot = -22.6973757396236 | etot = -18.0890298999679 +145000 ekin = 1.82681171280412 | erot = 1.73674169257736 | epot = -22.6628534675149 | etot = -19.0993000621335 +146000 ekin = 2.42423538163981 | erot = 2.0908776294658 | epot = -22.6072904345337 | etot = -18.0921774234281 +147000 ekin = 1.44607209743073 | erot = 1.8801263906251 | epot = -22.5001275476876 | etot = -19.1739290596318 +148000 ekin = 1.9349809420382 | erot = 2.57774390934154 | epot = -22.4721664357448 | etot = -17.9594415843651 +149000 ekin = 2.02370265642699 | erot = 3.3179576458013 | epot = -22.3745153112138 | etot = -17.0328550089855 +150000 ekin = 2.48124469844233 | erot = 2.68185291250579 | epot = -22.1950329772129 | etot = -17.0319353662648 +151000 ekin = 2.76319440452884 | erot = 1.87355938382631 | epot = -21.986630645846 | etot = -17.3498768574909 +152000 ekin = 2.77453107952051 | erot = 1.77016628972892 | epot = -21.7977108098427 | etot = -17.2530134405933 +153000 ekin = 3.08827014622555 | erot = 1.80976617511255 | epot = -21.6910123469878 | etot = -16.7929760256497 +154000 ekin = 2.32051051770812 | erot = 2.18004857730092 | epot = -21.6406733490634 | etot = -17.1401142540543 +155000 ekin = 1.95766873014157 | erot = 2.67064554154836 | epot = -21.7315745360126 | etot = -17.1032602643227 +156000 ekin = 2.69830438989808 | erot = 2.24987636164771 | epot = -21.7962907570244 | etot = -16.8481100054786 +157000 ekin = 3.89340900899948 | erot = 2.73733315325155 | epot = -21.8437967078712 | etot = -15.2130545456202 +158000 ekin = 2.84737207100033 | erot = 2.70157958556583 | epot = -21.878244439129 | etot = -16.3292927825628 +159000 ekin = 3.1312088996125 | erot = 2.65375527842548 | epot = -21.8350703791794 | etot = -16.0501062011414 +160000 ekin = 2.54316260055464 | erot = 3.27950281054041 | epot = -21.8888467298127 | etot = -16.0661813187176 +161000 ekin = 2.49549109190181 | erot = 2.45028506429479 | epot = -21.8585593359585 | etot = -16.9127831797619 +162000 ekin = 3.05200272259994 | erot = 2.59164651185653 | epot = -21.8439750046483 | etot = -16.2003257701918 +163000 ekin = 3.30374280597553 | erot = 2.24193960212662 | epot = -21.8717863279577 | etot = -16.3261039198555 +164000 ekin = 3.53081155329031 | erot = 2.22419322011391 | epot = -21.8162094860939 | etot = -16.0612047126897 +165000 ekin = 2.48919804649027 | erot = 2.59105984700639 | epot = -21.7395563276218 | etot = -16.6592984341251 +166000 ekin = 2.14880495285182 | erot = 3.05770380831398 | epot = -21.6850566092694 | etot = -16.4785478481036 +167000 ekin = 2.78181890034675 | erot = 2.90402826001928 | epot = -21.5971987360122 | etot = -15.9113515756462 +168000 ekin = 1.74726050172142 | erot = 2.76898886506121 | epot = -21.490566893224 | etot = -16.9743175264414 +169000 ekin = 1.8134289785439 | erot = 2.45780601602371 | epot = -21.4680710936728 | etot = -17.1968360991052 +170000 ekin = 1.69364478039988 | erot = 2.87928997590297 | epot = -21.4668806356843 | etot = -16.8939458793814 +171000 ekin = 2.14879448642638 | erot = 1.61442218455815 | epot = -21.3172106430715 | etot = -17.553993972087 +172000 ekin = 1.68431962963431 | erot = 2.36087816720612 | epot = -21.1539793618528 | etot = -17.1087815650124 +173000 ekin = 2.05784071815669 | erot = 2.17142592689102 | epot = -21.0926393885011 | etot = -16.8633727434534 +174000 ekin = 2.49611606122761 | erot = 3.09665692560806 | epot = -20.9460348670979 | etot = -15.3532618802622 +175000 ekin = 2.61673440848865 | erot = 2.88720331620426 | epot = -20.8525764091519 | etot = -15.348638684459 +176000 ekin = 2.16190213742438 | erot = 2.672518464664 | epot = -20.8442274508468 | etot = -16.0098068487584 +177000 ekin = 2.83236394902013 | erot = 2.81489135382763 | epot = -20.925759607446 | etot = -15.2785043045983 +178000 ekin = 3.17804494293424 | erot = 1.88346790512585 | epot = -21.0677853312893 | etot = -16.0062724832292 +179000 ekin = 2.33267448424065 | erot = 2.85731052069525 | epot = -21.1181390109479 | etot = -15.928154006012 +180000 ekin = 2.39061531304011 | erot = 2.93791308776 | epot = -21.1146449531392 | etot = -15.786116552339 +181000 ekin = 2.79990361156737 | erot = 3.28891520287386 | epot = -21.0834365456108 | etot = -14.9946177311695 +182000 ekin = 3.02616507870526 | erot = 2.3341432703009 | epot = -21.0600545808659 | etot = -15.6997462318597 +183000 ekin = 2.45290144562467 | erot = 2.21141617846262 | epot = -20.911866387917 | etot = -16.2475487638297 +184000 ekin = 2.56560515060991 | erot = 2.7739810551646 | epot = -20.6989716212004 | etot = -15.3593854154259 +185000 ekin = 2.17586139274635 | erot = 1.95913868179524 | epot = -20.5985322435751 | etot = -16.4635321690335 +186000 ekin = 2.07303044902321 | erot = 3.15122816264525 | epot = -20.4965070011281 | etot = -15.2722483894597 +187000 ekin = 2.44319481307615 | erot = 1.92784212082443 | epot = -20.5124982035642 | etot = -16.1414612696636 +188000 ekin = 2.28870879542405 | erot = 2.8871121346017 | epot = -20.6323506293031 | etot = -15.4565296992773 +189000 ekin = 1.68047280237829 | erot = 3.05535775765803 | epot = -20.6378101864803 | etot = -15.901979626444 +190000 ekin = 1.97184665786397 | erot = 2.95271452778009 | epot = -20.6376534135265 | etot = -15.7130922278825 +191000 ekin = 2.30626539196432 | erot = 2.64854814117512 | epot = -20.6037323569656 | etot = -15.6489188238262 +192000 ekin = 3.54976671698926 | erot = 2.91090725702116 | epot = -20.5525508832509 | etot = -14.0918769092405 +193000 ekin = 2.63938438600422 | erot = 3.14409581682352 | epot = -20.5892132844066 | etot = -14.8057330815789 +194000 ekin = 2.67903757365037 | erot = 2.30768318132376 | epot = -20.4753987179501 | etot = -15.488677962976 +195000 ekin = 1.89257615363314 | erot = 2.64508051866103 | epot = -20.4197880125065 | etot = -15.8821313402123 +196000 ekin = 2.29151017050607 | erot = 2.32636787964875 | epot = -20.4440761857987 | etot = -15.8261981356438 +197000 ekin = 2.48344018982905 | erot = 2.5654400941963 | epot = -20.516126938087 | etot = -15.4672466540616 +198000 ekin = 2.01386156849612 | erot = 1.52779840514975 | epot = -20.537160292649 | etot = -16.9955003190031 +199000 ekin = 1.50729232131931 | erot = 2.19878124720506 | epot = -20.5584754599868 | etot = -16.8524018914625 +200000 ekin = 1.64236235330806 | erot = 2.46736341802316 | epot = -20.5387924113648 | etot = -16.4290666400336 +201000 ekin = 2.627066472214 | erot = 2.61321940355396 | epot = -20.6089911163939 | etot = -15.3687052406259 +202000 ekin = 2.3129503751722 | erot = 2.54874856259559 | epot = -20.6732219111123 | etot = -15.8115229733445 +203000 ekin = 1.63961009223968 | erot = 2.10835750593015 | epot = -20.7002051999767 | etot = -16.9522376018069 +204000 ekin = 2.0558049009161 | erot = 1.9161072834091 | epot = -20.8154459612946 | etot = -16.8435337769694 +205000 ekin = 3.04603860094189 | erot = 3.24233043438682 | epot = -20.9297600758299 | etot = -14.6413910405012 +206000 ekin = 2.56775422508359 | erot = 2.20992928465512 | epot = -21.0192669133083 | etot = -16.2415834035696 +207000 ekin = 3.46597997409567 | erot = 2.48427015330086 | epot = -21.151399026488 | etot = -15.2011488990915 +208000 ekin = 2.51159742060494 | erot = 2.22948191756652 | epot = -21.2942477400986 | etot = -16.5531684019271 +209000 ekin = 3.78908644724162 | erot = 2.17660742759513 | epot = -21.4499700336111 | etot = -15.4842761587743 +210000 ekin = 3.03133642129733 | erot = 2.21595982730352 | epot = -21.5648709610245 | etot = -16.3175747124237 +211000 ekin = 1.63075564056512 | erot = 2.12650387194819 | epot = -21.6099552204253 | etot = -17.852695707912 +212000 ekin = 2.67694215598975 | erot = 2.47186432110288 | epot = -21.8481434074352 | etot = -16.6993369303425 +213000 ekin = 2.70688282449408 | erot = 1.96666534072978 | epot = -22.1170796448084 | etot = -17.4435314795845 +214000 ekin = 2.88993887341392 | erot = 3.16392577542175 | epot = -22.1689844550676 | etot = -16.1151198062319 +215000 ekin = 2.59587305508913 | erot = 1.84775314628517 | epot = -22.0799472955547 | etot = -17.6363210941804 +216000 ekin = 2.59710486720184 | erot = 2.79170232594871 | epot = -22.123050002636 | etot = -16.7342428094855 +217000 ekin = 2.50043297628753 | erot = 1.89569946865143 | epot = -22.2232445790842 | etot = -17.8271121341452 +218000 ekin = 2.42608117861514 | erot = 2.42380011003409 | epot = -22.2442965405807 | etot = -17.3944152519314 +219000 ekin = 2.31038806457503 | erot = 2.64910389607574 | epot = -22.2862511100887 | etot = -17.3267591494379 +220000 ekin = 1.69989575631519 | erot = 2.34717348369245 | epot = -22.2936253261379 | etot = -18.2465560861303 +221000 ekin = 2.0597604328414 | erot = 2.4617257870959 | epot = -22.2693428350923 | etot = -17.747856615155 +222000 ekin = 1.56778478035701 | erot = 2.12765432596982 | epot = -22.1639011265163 | etot = -18.4684620201895 +223000 ekin = 1.84761048251748 | erot = 1.88006246465219 | epot = -22.0932628941083 | etot = -18.3655899469387 +224000 ekin = 2.59436846043989 | erot = 2.94714248251079 | epot = -22.1101977210218 | etot = -16.5686867780711 +225000 ekin = 3.30446830369106 | erot = 2.86069163428051 | epot = -22.1130335717329 | etot = -15.9478736337614 +226000 ekin = 3.03148439961004 | erot = 2.0857715841185 | epot = -22.1515480756285 | etot = -17.0342920918999 +227000 ekin = 2.52473737037052 | erot = 3.1515233037479 | epot = -22.2272979755786 | etot = -16.5510373014602 +228000 ekin = 2.32773029487822 | erot = 2.67887550863523 | epot = -22.3289846157579 | etot = -17.3223788122445 +229000 ekin = 2.908632187774 | erot = 2.89972099244786 | epot = -22.4590990625921 | etot = -16.6507458823703 +230000 ekin = 2.30901008738396 | erot = 3.48892218468534 | epot = -22.5811133380347 | etot = -16.7831810659654 +231000 ekin = 2.09445974553368 | erot = 3.10137653837903 | epot = -22.6273628788262 | etot = -17.4315265949135 +232000 ekin = 2.11347252785341 | erot = 1.99214840222577 | epot = -22.6148559367411 | etot = -18.5092350066619 +233000 ekin = 2.31469131808302 | erot = 2.82702779723524 | epot = -22.573468078272 | etot = -17.4317489629538 +234000 ekin = 2.08691986790862 | erot = 2.09006771152617 | epot = -22.5768924885421 | etot = -18.3999049091073 +235000 ekin = 2.43602788311011 | erot = 2.79756094595935 | epot = -22.5841308018507 | etot = -17.3505419727812 +236000 ekin = 2.93232983655883 | erot = 3.05945149934941 | epot = -22.5011281720659 | etot = -16.5093468361576 +237000 ekin = 3.2236915032749 | erot = 3.26810349425041 | epot = -22.3869936414794 | etot = -15.8951986439541 +238000 ekin = 2.4674995923353 | erot = 2.31630563795609 | epot = -22.3210409459325 | etot = -17.5372357156411 +239000 ekin = 2.10887317283391 | erot = 2.47562990634415 | epot = -22.3008221039947 | etot = -17.7163190248166 +240000 ekin = 1.76092230208337 | erot = 2.62077674301801 | epot = -22.2503883436816 | etot = -17.8686892985802 +241000 ekin = 1.93966929781469 | erot = 1.41063904300121 | epot = -22.2367099354244 | etot = -18.8864015946085 +242000 ekin = 3.03220831764684 | erot = 2.02809667614523 | epot = -22.2529237351145 | etot = -17.1926187413224 +243000 ekin = 2.84396619393303 | erot = 1.7910064306681 | epot = -22.2768680265869 | etot = -17.6418954019858 +244000 ekin = 1.94630661585721 | erot = 2.3722540427007 | epot = -22.2272698315535 | etot = -17.9087091729956 +245000 ekin = 2.21268964174709 | erot = 2.75899365563147 | epot = -22.1926413343766 | etot = -17.2209580369981 +246000 ekin = 2.07547606015104 | erot = 2.22089229769683 | epot = -22.119471822751 | etot = -17.8231034649032 +247000 ekin = 1.58341517009487 | erot = 3.06778333448391 | epot = -22.0033087190277 | etot = -17.3521102144489 +248000 ekin = 2.1365138975527 | erot = 3.53502738921423 | epot = -21.8495423719646 | etot = -16.1780010851977 +249000 ekin = 2.17149547481658 | erot = 3.29316066315612 | epot = -21.813933670884 | etot = -16.3492775329113 +250000 ekin = 2.39365756609179 | erot = 2.39580124119371 | epot = -21.767733544404 | etot = -16.9782747371185 +251000 ekin = 1.2828204065042 | erot = 2.24293125468609 | epot = -21.7209613352709 | etot = -18.1952096740806 +252000 ekin = 1.76792385357404 | erot = 2.13774913157991 | epot = -21.715743646839 | etot = -17.8100706616851 +253000 ekin = 2.15844787240193 | erot = 2.59910839140098 | epot = -21.6939194867273 | etot = -16.9363632229244 +254000 ekin = 2.46988601582316 | erot = 1.99393049965303 | epot = -21.6738244724958 | etot = -17.2100079570196 +255000 ekin = 2.31014544453096 | erot = 2.03140480982291 | epot = -21.6888108217887 | etot = -17.3472605674348 +256000 ekin = 2.90570988017011 | erot = 2.61779108741197 | epot = -21.6304219101588 | etot = -16.1069209425767 +257000 ekin = 2.87227426842454 | erot = 2.08598550349753 | epot = -21.5998306482426 | etot = -16.6415708763206 +258000 ekin = 2.06365418401471 | erot = 2.33103720962373 | epot = -21.5019981919811 | etot = -17.1073067983427 +259000 ekin = 2.23106413601668 | erot = 2.88992031738565 | epot = -21.4929751490585 | etot = -16.3719906956562 +260000 ekin = 2.49064109684832 | erot = 2.38083177290805 | epot = -21.4659963710747 | etot = -16.5945235013183 +261000 ekin = 2.09140199827797 | erot = 2.40209752473156 | epot = -21.4076397934529 | etot = -16.9141402704433 +262000 ekin = 2.36091906713393 | erot = 2.66652490187927 | epot = -21.359937125592 | etot = -16.3324931565788 +263000 ekin = 2.2112169796158 | erot = 2.73059503173094 | epot = -21.4187723839513 | etot = -16.4769603726046 +264000 ekin = 2.28961718487933 | erot = 2.75455515229635 | epot = -21.370776058554 | etot = -16.3266037213783 +265000 ekin = 1.71596203334806 | erot = 1.76104932073225 | epot = -21.2034176623527 | etot = -17.7264063082724 +266000 ekin = 2.51424635704546 | erot = 2.09488481391075 | epot = -21.0818656942669 | etot = -16.4727345233107 +267000 ekin = 2.81393895925601 | erot = 2.14232705328249 | epot = -21.1259701200622 | etot = -16.1697041075237 +268000 ekin = 3.10191854871686 | erot = 2.80451383793942 | epot = -21.0933882633302 | etot = -15.1869558766739 +269000 ekin = 3.52550118014125 | erot = 2.35973600910593 | epot = -21.0585255577117 | etot = -15.1732883684645 +270000 ekin = 3.50731584216641 | erot = 1.86855463358785 | epot = -21.093710946541 | etot = -15.7178404707867 +271000 ekin = 3.5675331453682 | erot = 2.0823459971557 | epot = -21.1717850302959 | etot = -15.521905887772 +272000 ekin = 2.43382567191708 | erot = 3.09591378837425 | epot = -21.2584464912718 | etot = -15.7287070309805 +273000 ekin = 2.38177594135517 | erot = 3.14028416008422 | epot = -21.3418702267283 | etot = -15.8198101252889 +274000 ekin = 2.46408091312732 | erot = 2.01407385193325 | epot = -21.3513679347441 | etot = -16.8732131696836 +275000 ekin = 2.45653813926169 | erot = 3.06780010281641 | epot = -21.3769507768006 | etot = -15.8526125347225 +276000 ekin = 2.79508720985829 | erot = 2.87011619931109 | epot = -21.3368600634473 | etot = -15.671656654278 +277000 ekin = 2.21394865880382 | erot = 2.19504097967885 | epot = -21.2606836087454 | etot = -16.8516939702627 +278000 ekin = 2.75723780567064 | erot = 3.25107227641375 | epot = -21.1755556732391 | etot = -15.1672455911547 +279000 ekin = 2.50738352588257 | erot = 1.80312795092014 | epot = -21.119949297869 | etot = -16.8094378210662 +280000 ekin = 2.35419479075042 | erot = 1.7566104351529 | epot = -21.0612865360217 | etot = -16.9504813101184 +281000 ekin = 2.54091624756361 | erot = 2.29354970120309 | epot = -21.0950091005497 | etot = -16.260543151783 +282000 ekin = 2.99712896075656 | erot = 2.42094408338315 | epot = -21.2220089565004 | etot = -15.8039359123607 +283000 ekin = 2.56696810638689 | erot = 2.10068113035835 | epot = -21.403161576838 | etot = -16.7355123400928 +284000 ekin = 2.50149529685552 | erot = 3.12894850572552 | epot = -21.5256946024495 | etot = -15.8952507998684 +285000 ekin = 2.42104861452631 | erot = 1.7773884250687 | epot = -21.6343236201921 | etot = -17.4358865805971 +286000 ekin = 1.95703367775988 | erot = 2.02947038358402 | epot = -21.6777606373854 | etot = -17.6912565760415 +287000 ekin = 2.563069553437 | erot = 2.57822888294094 | epot = -21.7096788412169 | etot = -16.568380404839 +288000 ekin = 2.18408141161779 | erot = 1.69724000161796 | epot = -21.6059228036045 | etot = -17.7246013903687 +289000 ekin = 2.32975723406079 | erot = 1.67288237726622 | epot = -21.4690249265465 | etot = -17.4663853152195 +290000 ekin = 2.22773933829104 | erot = 2.00568808096403 | epot = -21.3936416309443 | etot = -17.1602142116892 +291000 ekin = 1.46140048209222 | erot = 2.68187349132486 | epot = -21.320309661152 | etot = -17.177035687735 +292000 ekin = 2.07752653885401 | erot = 2.42042811850752 | epot = -21.2225710152689 | etot = -16.7246163579074 +293000 ekin = 2.14598735312316 | erot = 1.87232699516306 | epot = -21.1503112105659 | etot = -17.1319968622797 +294000 ekin = 2.15249843510191 | erot = 2.17548638187737 | epot = -21.1209057143321 | etot = -16.7929208973528 +295000 ekin = 2.13417246804068 | erot = 2.31578295657371 | epot = -21.023273761855 | etot = -16.5733183372406 +296000 ekin = 1.52381700282724 | erot = 2.92433462308731 | epot = -21.0839283123442 | etot = -16.6357766864297 +297000 ekin = 2.45165869902145 | erot = 2.17953392904489 | epot = -21.0491333291916 | etot = -16.4179407011252 +298000 ekin = 1.77920935759369 | erot = 2.01251348063453 | epot = -21.0971977522748 | etot = -17.3054749140465 +299000 ekin = 1.87538650376616 | erot = 1.65135039658661 | epot = -21.119277949862 | etot = -17.5925410495092 +300000 ekin = 2.3167056751994 | erot = 1.510902648654 | epot = -21.178913099451 | etot = -17.3513047755976 +301000 ekin = 2.00567209290794 | erot = 2.01270349508404 | epot = -21.2857234594098 | etot = -17.2673478714178 +302000 ekin = 1.78598592595272 | erot = 2.2354055492879 | epot = -21.3905601140029 | etot = -17.3691686387622 +303000 ekin = 2.73278841880507 | erot = 1.64856089415774 | epot = -21.3608973804115 | etot = -16.9795480674487 +304000 ekin = 2.5809493598196 | erot = 2.00558555026353 | epot = -21.400198286629 | etot = -16.8136633765459 +305000 ekin = 2.43647384348742 | erot = 2.28275438290435 | epot = -21.3863075230184 | etot = -16.6670792966266 +306000 ekin = 2.14332823539982 | erot = 2.4338461634411 | epot = -21.3233075109442 | etot = -16.7461331121032 +307000 ekin = 3.21424191196812 | erot = 3.27591538479569 | epot = -21.289790084126 | etot = -14.7996327873622 +308000 ekin = 3.45838026839176 | erot = 2.68116130354006 | epot = -21.3419403426811 | etot = -15.2023987707493 +309000 ekin = 2.38041738433959 | erot = 2.92081370932153 | epot = -21.4463399141034 | etot = -16.1451088204423 +310000 ekin = 2.50977269558789 | erot = 2.34824464102402 | epot = -21.4648074532888 | etot = -16.6067901166769 +311000 ekin = 2.57488628819259 | erot = 2.293754673538 | epot = -21.5151382155269 | etot = -16.6464972537963 +312000 ekin = 2.09623150906876 | erot = 2.93795890592974 | epot = -21.6260240426366 | etot = -16.5918336276381 +313000 ekin = 1.8184499729194 | erot = 2.28463898505893 | epot = -21.6999003790643 | etot = -17.5968114210859 +314000 ekin = 2.3228324174232 | erot = 2.19580475273396 | epot = -21.6870491287185 | etot = -17.1684119585613 +315000 ekin = 1.84546653836013 | erot = 2.13886071139629 | epot = -21.7312132691438 | etot = -17.7468860193873 +316000 ekin = 2.1657114199577 | erot = 3.03124199276298 | epot = -21.7430929234306 | etot = -16.5461395107099 +317000 ekin = 2.42793755919909 | erot = 3.57187833839244 | epot = -21.8303487369249 | etot = -15.8305328393334 +318000 ekin = 2.31418145055206 | erot = 3.02858542885927 | epot = -21.9347898317926 | etot = -16.5920229523813 +319000 ekin = 2.35032973997068 | erot = 3.16078759112674 | epot = -22.0387665246751 | etot = -16.5276491935776 +320000 ekin = 1.78202525445684 | erot = 2.83297321443624 | epot = -22.1187616541783 | etot = -17.5037631852852 +321000 ekin = 2.87441941784728 | erot = 2.26223197636944 | epot = -22.1065455913123 | etot = -16.9698941970956 +322000 ekin = 2.79013397204362 | erot = 2.68769432639935 | epot = -22.1121405540937 | etot = -16.6343122556507 +323000 ekin = 2.070121980457 | erot = 2.31830584817612 | epot = -22.1539458855415 | etot = -17.7655180569083 +324000 ekin = 2.58383941134683 | erot = 2.58296807603305 | epot = -22.1539753505051 | etot = -16.9871678631253 +325000 ekin = 3.43451304817783 | erot = 2.45405386180802 | epot = -21.938960387404 | etot = -16.0503934774181 +326000 ekin = 3.49680929786584 | erot = 2.85196633398113 | epot = -21.8204400999953 | etot = -15.4716644681484 +327000 ekin = 2.68799300805475 | erot = 2.21805195956654 | epot = -21.7892073548558 | etot = -16.8831623872345 +328000 ekin = 1.81477491971657 | erot = 2.35891534842888 | epot = -21.7275637950057 | etot = -17.5538735268602 +329000 ekin = 2.19319322627006 | erot = 2.40717958919081 | epot = -21.6826095784948 | etot = -17.0822367630339 +330000 ekin = 1.87131927244382 | erot = 2.03694340108429 | epot = -21.5934239674847 | etot = -17.6851612939566 +331000 ekin = 2.37197683084608 | erot = 1.80087022346348 | epot = -21.5641185835514 | etot = -17.3912715292419 +332000 ekin = 1.69601394569048 | erot = 2.54947032294377 | epot = -21.5986464339748 | etot = -17.3531621653406 +333000 ekin = 1.59867443991714 | erot = 2.14911483871162 | epot = -21.7162173059518 | etot = -17.9684280273231 +334000 ekin = 2.25811733625553 | erot = 2.62323988136568 | epot = -21.7749416190679 | etot = -16.8935844014467 +335000 ekin = 2.93433632601273 | erot = 3.10350297573268 | epot = -21.7966831809595 | etot = -15.7588438792141 +336000 ekin = 2.76337640462581 | erot = 2.54930710489019 | epot = -21.7180312833467 | etot = -16.4053477738307 +337000 ekin = 3.19235531401951 | erot = 3.87146146874103 | epot = -21.8022396262892 | etot = -14.7384228435286 +338000 ekin = 2.33305125173566 | erot = 2.13094194678887 | epot = -21.8068682042896 | etot = -17.3428750057651 +339000 ekin = 1.71673308889604 | erot = 2.30964121170968 | epot = -21.7941224580796 | etot = -17.7677481574739 +340000 ekin = 1.59424151294027 | erot = 3.16324993863714 | epot = -21.7679173396748 | etot = -17.0104258880973 +341000 ekin = 1.69465464335694 | erot = 3.18694861883744 | epot = -21.7067352043109 | etot = -16.8251319421165 +342000 ekin = 1.81243763026219 | erot = 2.60448215582795 | epot = -21.5993126794634 | etot = -17.1823928933732 +343000 ekin = 3.08243814047349 | erot = 2.9217466333323 | epot = -21.5855979229594 | etot = -15.5814131491536 +344000 ekin = 2.94964594107348 | erot = 3.10231272046816 | epot = -21.5506154266351 | etot = -15.4986567650935 +345000 ekin = 2.34525111670595 | erot = 2.88045261854212 | epot = -21.530734043011 | etot = -16.3050303077629 +346000 ekin = 2.03136740406842 | erot = 3.44352096435563 | epot = -21.4703041890966 | etot = -15.9954158206726 +347000 ekin = 2.34515762081498 | erot = 1.91414074840886 | epot = -21.3488386855954 | etot = -17.0895403163716 +348000 ekin = 2.76763212340836 | erot = 2.78035348102326 | epot = -21.3102796687364 | etot = -15.7622940643048 +349000 ekin = 2.29342234253801 | erot = 3.14526664575919 | epot = -21.3922932631024 | etot = -15.9536042748052 +350000 ekin = 2.17828641691343 | erot = 2.38211689163937 | epot = -21.3570978647003 | etot = -16.7966945561475 +351000 ekin = 2.2787342054874 | erot = 2.85568682453813 | epot = -21.3165609660186 | etot = -16.182139935993 +352000 ekin = 2.70894563927919 | erot = 2.77656375044279 | epot = -21.3565059314145 | etot = -15.8709965416925 +353000 ekin = 1.74748047732915 | erot = 2.14191122851256 | epot = -21.3195625770357 | etot = -17.430170871194 +354000 ekin = 2.30492780756568 | erot = 2.37159952583724 | epot = -21.3742968901642 | etot = -16.6977695567612 +355000 ekin = 2.32493886573112 | erot = 2.38411746089983 | epot = -21.339340741587 | etot = -16.6302844149561 +356000 ekin = 2.9749649543268 | erot = 2.9916655517553 | epot = -21.2468948072712 | etot = -15.2802643011891 +357000 ekin = 1.79541671946026 | erot = 2.13971792108731 | epot = -21.2216819829681 | etot = -17.2865473424205 +358000 ekin = 2.06637919290965 | erot = 1.9076530715578 | epot = -21.2447441674953 | etot = -17.2707119030278 +359000 ekin = 2.02344077580052 | erot = 2.11726163321539 | epot = -21.2183688961264 | etot = -17.0776664871105 +360000 ekin = 2.64012587839158 | erot = 2.43776362828977 | epot = -21.1472477161847 | etot = -16.0693582095033 +361000 ekin = 2.41850555983882 | erot = 2.39054736245265 | epot = -21.2133787743639 | etot = -16.4043258520724 +362000 ekin = 2.2486199222758 | erot = 2.04489136793498 | epot = -21.2088914287919 | etot = -16.9153801385811 +363000 ekin = 3.21904252076974 | erot = 1.79717950163013 | epot = -21.2620537293498 | etot = -16.24583170695 +364000 ekin = 2.9845697448498 | erot = 2.18316673460243 | epot = -21.2883338312843 | etot = -16.120597351832 +365000 ekin = 2.49427392981412 | erot = 2.31205455481896 | epot = -21.4001153296815 | etot = -16.5937868450484 +366000 ekin = 2.61706523565788 | erot = 2.20229130507574 | epot = -21.4506718008962 | etot = -16.6313152601626 +367000 ekin = 2.24650816549397 | erot = 1.87906237362998 | epot = -21.5207044850599 | etot = -17.3951339459359 +368000 ekin = 2.46672276241562 | erot = 2.37638546053105 | epot = -21.5628581383216 | etot = -16.7197499153749 +369000 ekin = 2.03614635149851 | erot = 2.85426887707092 | epot = -21.6803034764487 | etot = -16.7898882478793 +370000 ekin = 2.13410724028005 | erot = 2.17304603842012 | epot = -21.7343761700058 | etot = -17.4272228913057 +371000 ekin = 2.21722409826115 | erot = 2.11058746733929 | epot = -21.6422617131998 | etot = -17.3144501475994 +372000 ekin = 1.88083333566673 | erot = 1.90617172826127 | epot = -21.6005499693118 | etot = -17.8135449053838 +373000 ekin = 1.98298204516521 | erot = 1.78267682128409 | epot = -21.5708808628646 | etot = -17.8052219964153 +374000 ekin = 2.88981201933268 | erot = 1.90326894499807 | epot = -21.4624711307906 | etot = -16.6693901664599 +375000 ekin = 2.31951869092549 | erot = 1.92779670517485 | epot = -21.3521768069862 | etot = -17.1048614108859 +376000 ekin = 2.60113015271722 | erot = 2.31181306588444 | epot = -21.34681055463 | etot = -16.4338673360283 +377000 ekin = 2.23867315344604 | erot = 1.65923992926403 | epot = -21.2611852709131 | etot = -17.363272188203 +378000 ekin = 2.38125181613766 | erot = 2.54002618279121 | epot = -21.2390275318703 | etot = -16.3177495329414 +379000 ekin = 2.06952281308678 | erot = 2.11888196225292 | epot = -21.194025606577 | etot = -17.0056208312373 +380000 ekin = 2.59961269461524 | erot = 2.3751200788503 | epot = -21.1885781090515 | etot = -16.2138453355859 +381000 ekin = 2.42019573552876 | erot = 2.20667402504614 | epot = -21.1989968748535 | etot = -16.5721271142786 +382000 ekin = 2.04746564398744 | erot = 3.34439482672214 | epot = -21.2903574441545 | etot = -15.8984969734449 +383000 ekin = 2.65699216362738 | erot = 1.56546061375907 | epot = -21.3572338418187 | etot = -17.1347810644322 +384000 ekin = 2.43156675693926 | erot = 2.00097327452753 | epot = -21.3434156392382 | etot = -16.9108756077714 +385000 ekin = 1.95152101616516 | erot = 3.28345377140313 | epot = -21.4173973675698 | etot = -16.1824225800015 +386000 ekin = 2.10919215730741 | erot = 2.90700736383436 | epot = -21.3963452767614 | etot = -16.3801457556197 +387000 ekin = 2.34448447096483 | erot = 2.50155013212484 | epot = -21.3487258248084 | etot = -16.5026912217187 +388000 ekin = 2.71771591111729 | erot = 2.76803950274557 | epot = -21.3515918112166 | etot = -15.8658363973537 +389000 ekin = 3.06825183100775 | erot = 3.06148533146046 | epot = -21.4826430036711 | etot = -15.3529058412029 +390000 ekin = 2.56997560639923 | erot = 2.05646161654304 | epot = -21.5623801506968 | etot = -16.9359429277546 +391000 ekin = 2.1110114400687 | erot = 2.44612603817531 | epot = -21.6052888202632 | etot = -17.0481513420191 +392000 ekin = 2.58328475785099 | erot = 2.75249392862464 | epot = -21.7336094646938 | etot = -16.3978307782182 +393000 ekin = 2.03977041996533 | erot = 1.67448219405536 | epot = -21.8740604202474 | etot = -18.1598078062267 +394000 ekin = 2.1229408356241 | erot = 2.43410977254954 | epot = -21.9094739378951 | etot = -17.3524233297214 +395000 ekin = 2.48696003315341 | erot = 2.48225062557349 | epot = -21.8799685903484 | etot = -16.9107579316215 +396000 ekin = 3.18909661029635 | erot = 1.62675064803775 | epot = -21.8520000277039 | etot = -17.0361527693698 +397000 ekin = 2.39161566907255 | erot = 2.17052346752458 | epot = -21.7939512244376 | etot = -17.2318120878404 +398000 ekin = 2.29946433742664 | erot = 2.18115834594542 | epot = -21.7285069861955 | etot = -17.2478843028235 +399000 ekin = 2.65449075133045 | erot = 2.80318185995816 | epot = -21.6503181327212 | etot = -16.1926455214325 +400000 ekin = 1.800915604111 | erot = 2.76596769548035 | epot = -21.6418619272709 | etot = -17.0749786276795 +401000 ekin = 2.35073130822393 | erot = 3.1229922205774 | epot = -21.6675586342212 | etot = -16.1938351054199 +402000 ekin = 3.95550191914708 | erot = 3.58855023837881 | epot = -21.5840051268208 | etot = -14.0399529692949 +403000 ekin = 3.59615502379622 | erot = 3.44558176696768 | epot = -21.5781150073617 | etot = -14.5363782165978 +404000 ekin = 2.50360365952137 | erot = 3.01285184176069 | epot = -21.6258060641303 | etot = -16.1093505628483 +405000 ekin = 2.77241560720113 | erot = 3.10596549510783 | epot = -21.704678917892 | etot = -15.826297815583 +406000 ekin = 2.33934923007339 | erot = 2.04671975867729 | epot = -21.819104286388 | etot = -17.4330352976373 +407000 ekin = 2.34277955096234 | erot = 1.89301717692526 | epot = -21.8450916691373 | etot = -17.6092949412497 +408000 ekin = 1.91561948833426 | erot = 2.19551604353608 | epot = -21.8744041835349 | etot = -17.7632686516646 +409000 ekin = 1.98819074442449 | erot = 1.93870533007334 | epot = -21.921903026697 | etot = -17.9950069521992 +410000 ekin = 1.59047218684375 | erot = 1.93259851333214 | epot = -21.969890787558 | etot = -18.4468200873821 +411000 ekin = 1.88305362601542 | erot = 2.47249081001963 | epot = -22.0985208042931 | etot = -17.742976368258 +412000 ekin = 2.51301623282815 | erot = 2.67550740966365 | epot = -22.2078537029906 | etot = -17.0193300604988 +413000 ekin = 2.81407439938451 | erot = 3.21402559358062 | epot = -22.1310120840187 | etot = -16.1029120910536 +414000 ekin = 2.79247479268938 | erot = 2.73425265524033 | epot = -22.0977113063587 | etot = -16.570983858429 +415000 ekin = 2.47916660937974 | erot = 2.2538291443672 | epot = -22.1646477745644 | etot = -17.4316520208175 +416000 ekin = 3.33232223339091 | erot = 1.56386062957 | epot = -22.1461937000839 | etot = -17.250010837123 +417000 ekin = 3.95877285814837 | erot = 2.43917045295873 | epot = -22.0789469190762 | etot = -15.6810036079691 +418000 ekin = 2.77978041892218 | erot = 2.67961998913593 | epot = -21.9429456651673 | etot = -16.4835452571092 +419000 ekin = 2.38024484823696 | erot = 2.99229133054455 | epot = -21.8677152868896 | etot = -16.4951791081081 +420000 ekin = 1.80871194953159 | erot = 1.84151089264678 | epot = -21.8596865313185 | etot = -18.2094636891401 +421000 ekin = 1.25971024821532 | erot = 1.84154088985399 | epot = -21.8144945739243 | etot = -18.713243435855 +422000 ekin = 1.38801644153196 | erot = 2.76287955544763 | epot = -21.9448046693442 | etot = -17.7939086723646 +423000 ekin = 1.61378102360038 | erot = 3.08643589903684 | epot = -21.9876910184367 | etot = -17.2874740957995 +424000 ekin = 2.38187559636676 | erot = 2.03497345340564 | epot = -22.0529622043822 | etot = -17.6361131546098 +425000 ekin = 2.30172600419957 | erot = 2.56124787306544 | epot = -22.0909144547264 | etot = -17.2279405774613 +426000 ekin = 2.08135734353848 | erot = 3.11029155110106 | epot = -22.0318884881515 | etot = -16.8402395935119 +427000 ekin = 2.14905284759742 | erot = 2.44063059706749 | epot = -21.9221859408584 | etot = -17.3325024961935 +428000 ekin = 1.77884336055357 | erot = 1.65616500997461 | epot = -21.9003025672496 | etot = -18.4652941967214 +429000 ekin = 1.64634843235491 | erot = 2.54977814749917 | epot = -21.8505053104909 | etot = -17.6543787306368 +430000 ekin = 2.66566369380165 | erot = 2.85826638798746 | epot = -21.8749831872768 | etot = -16.3510531054877 +431000 ekin = 2.77262842672213 | erot = 1.57008239418362 | epot = -21.8682859290024 | etot = -17.5255751080967 +432000 ekin = 2.55459213758159 | erot = 1.62943387255927 | epot = -21.8357562133881 | etot = -17.6517302032472 +433000 ekin = 1.99645419170627 | erot = 2.46386731011038 | epot = -21.9426115259012 | etot = -17.4822900240846 +434000 ekin = 3.03855037499723 | erot = 2.70114732868002 | epot = -22.0521183162706 | etot = -16.3124206125934 +435000 ekin = 3.56249359412514 | erot = 1.3916907800745 | epot = -22.1907087359577 | etot = -17.236524361758 +436000 ekin = 2.9919519436941 | erot = 2.00780906096746 | epot = -22.1944569501235 | etot = -17.194695945462 +437000 ekin = 3.22983002449305 | erot = 1.78457838368284 | epot = -22.2079862630257 | etot = -17.1935778548498 +438000 ekin = 2.89357954274282 | erot = 1.84712438388029 | epot = -22.1640149633625 | etot = -17.4233110367394 +439000 ekin = 2.43548109922482 | erot = 2.69725667220989 | epot = -22.15552566419 | etot = -17.0227878927552 +440000 ekin = 2.2623759777343 | erot = 3.0053291392984 | epot = -22.1911581748161 | etot = -16.9234530577834 +441000 ekin = 2.91169601545459 | erot = 2.87109172357543 | epot = -22.3349024428918 | etot = -16.5521147038618 +442000 ekin = 2.09099397022228 | erot = 1.73520313922453 | epot = -22.4051258365299 | etot = -18.5789287270831 +443000 ekin = 1.89190436364779 | erot = 2.00338805773041 | epot = -22.4571595679749 | etot = -18.5618671465967 +444000 ekin = 2.07260612589383 | erot = 2.15261859961606 | epot = -22.4762155543905 | etot = -18.2509908288806 +445000 ekin = 2.10794043544074 | erot = 2.27849500108989 | epot = -22.5289113655649 | etot = -18.1424759290343 +446000 ekin = 2.43249129570082 | erot = 2.85798785841701 | epot = -22.5578450371516 | etot = -17.2673658830337 +447000 ekin = 2.18427449291498 | erot = 2.99487058702881 | epot = -22.633209665243 | etot = -17.4540645852992 +448000 ekin = 2.33125251154888 | erot = 2.9537271150568 | epot = -22.6544934614541 | etot = -17.3695138348484 +449000 ekin = 2.34830834177129 | erot = 2.93433423081578 | epot = -22.6524261630772 | etot = -17.3697835904901 +450000 ekin = 1.83059864091627 | erot = 1.69583085832556 | epot = -22.5959718193007 | etot = -19.0695423200588 +451000 ekin = 1.97008420530444 | erot = 1.93005789483906 | epot = -22.6042016377466 | etot = -18.7040595376031 +452000 ekin = 1.36031716300771 | erot = 1.88416646481667 | epot = -22.5654500281941 | etot = -19.3209664003698 +453000 ekin = 2.08394677326601 | erot = 2.55637003071468 | epot = -22.3996731437447 | etot = -17.759356339764 +454000 ekin = 1.46122132979162 | erot = 2.1932504558799 | epot = -22.2559783518549 | etot = -18.6015065661834 +455000 ekin = 1.66159562683808 | erot = 2.72214658377912 | epot = -22.1100881227337 | etot = -17.7263459121165 +456000 ekin = 2.35139002285135 | erot = 1.99736695780608 | epot = -22.0265180206658 | etot = -17.6777610400084 +457000 ekin = 2.02337666353787 | erot = 2.36288174917835 | epot = -21.9870419865869 | etot = -17.6007835738707 +458000 ekin = 1.74388716034853 | erot = 2.25704341258625 | epot = -22.0124765184275 | etot = -18.0115459454927 +459000 ekin = 2.51302694941202 | erot = 2.31610812350976 | epot = -22.0905335599533 | etot = -17.2613984870315 +460000 ekin = 2.20235980851235 | erot = 2.00073208070752 | epot = -22.0624281815267 | etot = -17.8593362923069 +461000 ekin = 2.27697813860512 | erot = 2.92153186175593 | epot = -22.0043780203814 | etot = -16.8058680200203 +462000 ekin = 2.61751250591993 | erot = 1.79446367088042 | epot = -22.034566251344 | etot = -17.6225900745436 +463000 ekin = 2.59076396942114 | erot = 3.29959067151568 | epot = -21.9680597931617 | etot = -16.0777051522249 +464000 ekin = 2.18897688760924 | erot = 2.37342380725927 | epot = -21.9014176363544 | etot = -17.3390169414859 +465000 ekin = 2.55336811292171 | erot = 3.60208553232432 | epot = -21.8218243406516 | etot = -15.6663706954055 +466000 ekin = 1.98087073364117 | erot = 2.88377492118972 | epot = -21.8240279062597 | etot = -16.9593822514288 +467000 ekin = 1.63963444033068 | erot = 2.61720118783829 | epot = -21.9072568806945 | etot = -17.6504212525255 +468000 ekin = 1.11353612829142 | erot = 3.36362638075105 | epot = -21.9675488944805 | etot = -17.490386385438 +469000 ekin = 1.72228182007047 | erot = 2.77659856111655 | epot = -21.9967286251288 | etot = -17.4978482439417 +470000 ekin = 1.86957223270987 | erot = 2.88200736733016 | epot = -22.0532435258199 | etot = -17.3016639257798 +471000 ekin = 2.73889257490363 | erot = 2.33805868565127 | epot = -22.1018048913227 | etot = -17.0248536307678 +472000 ekin = 2.69336835751318 | erot = 2.14497398823592 | epot = -22.1783319655624 | etot = -17.3399896198133 +473000 ekin = 2.2834012228809 | erot = 2.08779065134065 | epot = -22.2062566289287 | etot = -17.8350647547071 +474000 ekin = 2.23753393343421 | erot = 2.18021358366907 | epot = -22.2186470965394 | etot = -17.8008995794361 +475000 ekin = 2.52144972759887 | erot = 2.10742888877791 | epot = -22.2200376200674 | etot = -17.5911590036907 +476000 ekin = 2.21750839437398 | erot = 1.76993465858266 | epot = -22.1228407781581 | etot = -18.1353977252014 +477000 ekin = 2.49639604606981 | erot = 2.38997154938614 | epot = -22.0914213950017 | etot = -17.2050537995458 +478000 ekin = 1.92476411077776 | erot = 2.05068061613981 | epot = -22.1165013146126 | etot = -18.141056587695 +479000 ekin = 2.27814065534966 | erot = 3.09902158675158 | epot = -22.1039609371193 | etot = -16.726798695018 +480000 ekin = 1.67684718675217 | erot = 2.75298455656157 | epot = -22.107572084908 | etot = -17.6777403415942 +481000 ekin = 1.82004035403442 | erot = 2.94243611851488 | epot = -22.0570042571709 | etot = -17.2945277846216 +482000 ekin = 2.15620792762657 | erot = 2.07225318674483 | epot = -22.0195504604851 | etot = -17.7910893461137 +483000 ekin = 1.49597937205778 | erot = 1.99748154603235 | epot = -21.9846691787552 | etot = -18.4912082606651 +484000 ekin = 1.84801031899852 | erot = 2.3383930614213 | epot = -22.057622803598 | etot = -17.8712194231781 +485000 ekin = 1.63994449952444 | erot = 2.49474020960602 | epot = -22.0873319631203 | etot = -17.9526472539898 +486000 ekin = 1.86878710017944 | erot = 2.15121977781065 | epot = -22.0738722433192 | etot = -18.0538653653291 +487000 ekin = 2.36575535267025 | erot = 3.10125401276719 | epot = -22.1449283981519 | etot = -16.6779190327145 +488000 ekin = 2.28442246943194 | erot = 3.25683393002513 | epot = -22.0988506325681 | etot = -16.557594233111 +489000 ekin = 2.42271484675 | erot = 2.54542145912102 | epot = -22.0089541135478 | etot = -17.0408178076768 +490000 ekin = 2.15700463004959 | erot = 3.54046810332719 | epot = -21.9046622319151 | etot = -16.2071894985383 +491000 ekin = 2.21877065503535 | erot = 2.48745097433189 | epot = -21.7908019627883 | etot = -17.084580333421 +492000 ekin = 2.42517437413502 | erot = 2.76311171529555 | epot = -21.7601749752715 | etot = -16.5718888858409 +493000 ekin = 1.78704503482097 | erot = 2.27560531894265 | epot = -21.8193757259442 | etot = -17.7567253721806 +494000 ekin = 2.08676036701357 | erot = 2.99995787427429 | epot = -21.8611051542237 | etot = -16.7743869129358 +495000 ekin = 2.13526814465422 | erot = 2.49327519100043 | epot = -21.9512664264056 | etot = -17.322723090751 +496000 ekin = 2.04396376951351 | erot = 2.616205394925 | epot = -21.9926597066748 | etot = -17.3324905422363 +497000 ekin = 2.5138400992253 | erot = 1.7082513952147 | epot = -21.9316573881385 | etot = -17.7095658936985 +498000 ekin = 2.15599563393455 | erot = 1.7954584756616 | epot = -21.8684844569259 | etot = -17.9170303473298 +499000 ekin = 3.01748439271979 | erot = 1.75754764004202 | epot = -21.8933218662966 | etot = -17.1182898335348 +500000 ekin = 2.75260982901106 | erot = 2.51842805388796 | epot = -21.8943946135574 | etot = -16.6233567306584 +501000 ekin = 2.67931288903133 | erot = 3.01160406637169 | epot = -21.7750232065095 | etot = -16.0841062511065 +502000 ekin = 1.89360306182664 | erot = 3.89791941021244 | epot = -21.6573468922303 | etot = -15.8658244201912 +503000 ekin = 1.79321931974651 | erot = 2.94204976962205 | epot = -21.4684952360274 | etot = -16.7332261466588 +504000 ekin = 1.67757593959819 | erot = 3.03667519772553 | epot = -21.3740498051044 | etot = -16.6597986677806 +505000 ekin = 2.71879314198246 | erot = 2.13553052885653 | epot = -21.3748517524097 | etot = -16.5205280815707 +506000 ekin = 2.26416011641767 | erot = 2.0398390357387 | epot = -21.3744734731022 | etot = -17.0704743209458 +507000 ekin = 3.1361217829786 | erot = 2.43598082432092 | epot = -21.4637546760327 | etot = -15.8916520687332 +508000 ekin = 2.50986106907072 | erot = 2.54739392181407 | epot = -21.6231060681634 | etot = -16.5658510772786 +509000 ekin = 2.11468804004737 | erot = 2.82565642150503 | epot = -21.7737120459513 | etot = -16.8333675843989 +510000 ekin = 2.15001055304937 | erot = 1.42727017491937 | epot = -21.8417870574445 | etot = -18.2645063294758 +511000 ekin = 2.52545394756595 | erot = 2.75161712587392 | epot = -21.9086876613652 | etot = -16.6316165879253 +512000 ekin = 2.30866784309731 | erot = 2.74554976662385 | epot = -21.9096028664776 | etot = -16.8553852567564 +513000 ekin = 2.48902345599678 | erot = 2.14823762928075 | epot = -21.8729373600799 | etot = -17.2356762748023 +514000 ekin = 2.80071109914887 | erot = 2.54489890263222 | epot = -22.0260959105663 | etot = -16.6804859087852 +515000 ekin = 2.54951114466539 | erot = 1.81830545608794 | epot = -22.1182236024141 | etot = -17.7504070016608 +516000 ekin = 2.82429114749713 | erot = 2.22223190254033 | epot = -22.2027443448738 | etot = -17.1562212948364 +517000 ekin = 2.0440652856654 | erot = 2.05268379810237 | epot = -22.2270328001489 | etot = -18.1302837163811 +518000 ekin = 2.19098614618396 | erot = 2.7523349010516 | epot = -22.2209877154936 | etot = -17.2776666682581 +519000 ekin = 2.24036502705842 | erot = 2.22532553600967 | epot = -22.3180679614818 | etot = -17.8523773984137 +520000 ekin = 1.89058003919379 | erot = 2.20041260684313 | epot = -22.4024099853452 | etot = -18.3114173393082 +521000 ekin = 2.59235690452872 | erot = 1.87867658572832 | epot = -22.562076955749 | etot = -18.0910434654919 +522000 ekin = 3.47612340255834 | erot = 1.7709131526267 | epot = -22.6560013672146 | etot = -17.4089648120295 +523000 ekin = 2.8697331156896 | erot = 2.45931135481363 | epot = -22.7015468187877 | etot = -17.3725023482845 +524000 ekin = 2.43256318748704 | erot = 2.35726786724124 | epot = -22.6382055947878 | etot = -17.8483745400596 +525000 ekin = 1.5862220801759 | erot = 2.67712917770356 | epot = -22.6016118927226 | etot = -18.3382606348432 +526000 ekin = 1.68941966580457 | erot = 1.5638733848976 | epot = -22.5489288531345 | etot = -19.2956358024323 +527000 ekin = 2.25322718958956 | erot = 1.91908592764601 | epot = -22.4417549635527 | etot = -18.2694418463171 +528000 ekin = 2.66412422381676 | erot = 2.81704928468163 | epot = -22.4249217233809 | etot = -16.9437482148825 +529000 ekin = 2.68379060052796 | erot = 3.01205280488721 | epot = -22.4295574265689 | etot = -16.7337140211537 +530000 ekin = 2.58073227215729 | erot = 2.12870295195894 | epot = -22.2883086480464 | etot = -17.5788734239302 +531000 ekin = 2.96770457160389 | erot = 2.35391742452841 | epot = -22.1856711738739 | etot = -16.8640491777416 +532000 ekin = 2.56038964370913 | erot = 2.30878740571672 | epot = -22.1997799918585 | etot = -17.3306029424327 +533000 ekin = 2.47143825522096 | erot = 2.96338918263318 | epot = -22.2065233272061 | etot = -16.7716958893519 +534000 ekin = 2.10112886915673 | erot = 2.06170735341251 | epot = -22.2366529232829 | etot = -18.0738167007137 +535000 ekin = 3.76894732289841 | erot = 2.64646203076619 | epot = -22.2276744548843 | etot = -15.8122651012197 +536000 ekin = 2.7696162230836 | erot = 1.95805234771211 | epot = -22.1654529173378 | etot = -17.4377843465421 +537000 ekin = 2.84154244437419 | erot = 2.62704512023094 | epot = -22.0849688339382 | etot = -16.6163812693331 +538000 ekin = 2.68442563578381 | erot = 2.11441739965432 | epot = -22.0125688846837 | etot = -17.2137258492456 +539000 ekin = 2.71421145807769 | erot = 2.40915133591281 | epot = -22.1313332530722 | etot = -17.0079704590817 +540000 ekin = 2.43518407250594 | erot = 2.49363815768251 | epot = -22.2749632551308 | etot = -17.3461410249423 +541000 ekin = 3.40444579850308 | erot = 2.79359613706622 | epot = -22.3466180642397 | etot = -16.1485761286704 +542000 ekin = 2.43275262454037 | erot = 2.8926712949891 | epot = -22.3556133688796 | etot = -17.0301894493501 +543000 ekin = 2.33375802900842 | erot = 2.87822266703542 | epot = -22.354503031092 | etot = -17.1425223350481 +544000 ekin = 2.20372430185484 | erot = 1.45976141003991 | epot = -22.3227611685585 | etot = -18.6592754566638 +545000 ekin = 2.44172510086271 | erot = 2.14426798374485 | epot = -22.3064237448696 | etot = -17.720430660262 +546000 ekin = 1.97339115566054 | erot = 2.22847557914697 | epot = -22.2636677476263 | etot = -18.0618010128188 +547000 ekin = 2.54002001617723 | erot = 1.88945501268906 | epot = -22.2158143598027 | etot = -17.7863393309365 +548000 ekin = 1.68526456618955 | erot = 1.65049155866197 | epot = -22.1214578510425 | etot = -18.785701726191 +549000 ekin = 1.87014690614356 | erot = 2.68376307045224 | epot = -22.3040985050477 | etot = -17.7501885284519 +550000 ekin = 1.81229877740871 | erot = 1.59166644509217 | epot = -22.4560870327802 | etot = -19.0521218102793 +551000 ekin = 2.18773128797504 | erot = 2.27087388044657 | epot = -22.5158361799812 | etot = -18.0572310115596 +552000 ekin = 2.05249497087455 | erot = 2.50761265901319 | epot = -22.5719393540102 | etot = -18.0118317241225 +553000 ekin = 2.95454924363313 | erot = 2.14558063826841 | epot = -22.6616695566088 | etot = -17.5615396747072 +554000 ekin = 2.82907288726943 | erot = 1.93583607418193 | epot = -22.8114472173086 | etot = -18.0465382558572 +555000 ekin = 2.39144194814065 | erot = 2.2690346714923 | epot = -22.8607776699892 | etot = -18.2003010503562 +556000 ekin = 2.29377130416531 | erot = 2.58082229477443 | epot = -22.9123559572369 | etot = -18.0377623582971 +557000 ekin = 2.83942594504113 | erot = 1.46630323732685 | epot = -22.9955247836668 | etot = -18.6897956012988 +558000 ekin = 2.74466783679159 | erot = 2.01704787654692 | epot = -23.0269943374553 | etot = -18.2652786241168 +559000 ekin = 3.32013685758138 | erot = 2.33070588278053 | epot = -23.0724440783111 | etot = -17.4216013379492 +560000 ekin = 3.06575014862304 | erot = 2.3240772361437 | epot = -23.058452120381 | etot = -17.6686247356143 +561000 ekin = 2.86678914129224 | erot = 2.08494050984238 | epot = -22.9757329649367 | etot = -18.0240033138021 +562000 ekin = 3.27279507804287 | erot = 2.51484206553918 | epot = -22.8763400547029 | etot = -17.0887029111208 +563000 ekin = 2.66038070150058 | erot = 1.64116530766161 | epot = -22.8496252506975 | etot = -18.5480792415353 +564000 ekin = 2.80463843262516 | erot = 2.5266606313835 | epot = -22.8040898690867 | etot = -17.4727908050781 +565000 ekin = 2.64623234011006 | erot = 2.04560086917498 | epot = -22.7528472206811 | etot = -18.061014011396 +566000 ekin = 2.31861442156789 | erot = 2.17941765713979 | epot = -22.7559143900141 | etot = -18.2578823113064 +567000 ekin = 1.93226018038665 | erot = 2.82020539323088 | epot = -22.7113049006743 | etot = -17.9588393270567 +568000 ekin = 2.20139908423163 | erot = 2.2173471641442 | epot = -22.7309883250972 | etot = -18.3122420767214 +569000 ekin = 2.47190977966691 | erot = 2.65968832242268 | epot = -22.6724326928842 | etot = -17.5408345907946 +570000 ekin = 2.43697670060318 | erot = 1.88669477532771 | epot = -22.6652860601546 | etot = -18.3416145842237 +571000 ekin = 2.89014026085716 | erot = 2.95617526869999 | epot = -22.6585089246084 | etot = -16.8121933950513 +572000 ekin = 1.93596118948626 | erot = 3.77290573984751 | epot = -22.617986049283 | etot = -16.9091191199493 +573000 ekin = 2.4045463471171 | erot = 2.31316721466246 | epot = -22.5941857447927 | etot = -17.8764721830131 +574000 ekin = 1.69171540489496 | erot = 2.32939319863948 | epot = -22.6485181547002 | etot = -18.6274095511658 +575000 ekin = 1.84147438222145 | erot = 1.86451086977537 | epot = -22.7257563443532 | etot = -19.0197710923563 +576000 ekin = 3.22125710715105 | erot = 2.95826776175095 | epot = -22.6735851458116 | etot = -16.4940602769096 +577000 ekin = 2.86653117003728 | erot = 2.88010628292138 | epot = -22.6061554079341 | etot = -16.8595179549754 +578000 ekin = 2.38032268318987 | erot = 2.76710196021751 | epot = -22.4015577816723 | etot = -17.2541331382649 +579000 ekin = 2.40088404436444 | erot = 1.99411758494037 | epot = -22.2441807849414 | etot = -17.8491791556366 +580000 ekin = 2.62022193893445 | erot = 1.97772953708398 | epot = -22.0981459564787 | etot = -17.5001944804602 +581000 ekin = 2.04609920382364 | erot = 3.0202197191752 | epot = -21.9713515823037 | etot = -16.9050326593048 +582000 ekin = 2.17556767215606 | erot = 3.10885810822424 | epot = -21.8451828402321 | etot = -16.5607570598518 +583000 ekin = 2.12792577884129 | erot = 2.7142175246668 | epot = -21.8090540347999 | etot = -16.9669107312918 +584000 ekin = 2.99197492146328 | erot = 2.6185428756741 | epot = -21.8014711662179 | etot = -16.1909533690805 +585000 ekin = 2.41600413666429 | erot = 2.49968403996098 | epot = -21.7582079751419 | etot = -16.8425197985166 +586000 ekin = 3.57880609498067 | erot = 1.99026777936244 | epot = -21.7793800190221 | etot = -16.210306144679 +587000 ekin = 3.53569318795882 | erot = 1.96660845702856 | epot = -21.7574182658133 | etot = -16.255116620826 +588000 ekin = 2.80385841316338 | erot = 1.58927534150911 | epot = -21.7290695763864 | etot = -17.3359358217139 +589000 ekin = 2.31178332958482 | erot = 2.19605556561577 | epot = -21.7771889269559 | etot = -17.2693500317553 +590000 ekin = 2.57159955455667 | erot = 1.71441305781987 | epot = -21.7801644206484 | etot = -17.4941518082718 +591000 ekin = 1.90027597697965 | erot = 3.80794292513097 | epot = -21.8693595444135 | etot = -16.1611406423028 +592000 ekin = 2.10287592275467 | erot = 2.85572724854609 | epot = -21.913245820329 | etot = -16.9546426490283 +593000 ekin = 1.6630679389305 | erot = 2.45937970675131 | epot = -21.9499391362603 | etot = -17.8274914905785 +594000 ekin = 1.85147249869391 | erot = 2.37596539021724 | epot = -22.0748010854883 | etot = -17.8473631965771 +595000 ekin = 1.62801913987931 | erot = 2.13760745860405 | epot = -22.2650343535207 | etot = -18.4994077550374 +596000 ekin = 1.8507787756783 | erot = 1.55277904845736 | epot = -22.3618759263936 | etot = -18.9583181022579 +597000 ekin = 2.21873580046471 | erot = 2.31247364510899 | epot = -22.4218283315557 | etot = -17.890618885982 +598000 ekin = 1.87152940931079 | erot = 3.02770945247868 | epot = -22.4928956008977 | etot = -17.5936567391082 +599000 ekin = 2.84160333456022 | erot = 2.19202304201413 | epot = -22.5210806388342 | etot = -17.4874542622599 +600000 ekin = 2.63824255094171 | erot = 2.13280883838531 | epot = -22.4361553764614 | etot = -17.6651039871344 +601000 ekin = 2.95991744971104 | erot = 3.20891387142304 | epot = -22.3089419175364 | etot = -16.1401105964023 +602000 ekin = 2.94287171911394 | erot = 2.6801544694314 | epot = -22.2205146380182 | etot = -16.5974884494729 +603000 ekin = 2.59651768027528 | erot = 2.70994674634417 | epot = -22.1626040385702 | etot = -16.8561396119508 +604000 ekin = 1.79237423166219 | erot = 2.11638057359598 | epot = -22.1934477586593 | etot = -18.2846929534011 +605000 ekin = 1.83068473031177 | erot = 2.2795743818689 | epot = -22.2254684973409 | etot = -18.1152093851602 +606000 ekin = 2.3318585405123 | erot = 2.19626289047853 | epot = -22.1692552740621 | etot = -17.6411338430713 +607000 ekin = 2.71184010988538 | erot = 2.97108975720824 | epot = -22.1536579122904 | etot = -16.4707280451968 +608000 ekin = 2.42009843612052 | erot = 2.41609650030392 | epot = -22.110570505977 | etot = -17.2743755695526 +609000 ekin = 1.88829617874732 | erot = 2.63290748875975 | epot = -21.9999822454274 | etot = -17.4787785779203 +610000 ekin = 3.00361337450473 | erot = 2.17709909276457 | epot = -21.9226199750059 | etot = -16.7419075077366 +611000 ekin = 2.45804405292799 | erot = 2.74756316868512 | epot = -21.9190479764513 | etot = -16.7134407548382 +612000 ekin = 2.52217588638913 | erot = 2.13391253924555 | epot = -21.9544188877756 | etot = -17.2983304621409 +613000 ekin = 3.03676008822021 | erot = 2.11841016157454 | epot = -22.0017416346015 | etot = -16.8465713848068 +614000 ekin = 2.28555718180926 | erot = 3.0054092802111 | epot = -22.0761965028491 | etot = -16.7852300408287 +615000 ekin = 1.68510287809685 | erot = 2.62386193001633 | epot = -22.0327006368424 | etot = -17.7237358287293 +616000 ekin = 1.93880828018173 | erot = 2.84237691352502 | epot = -22.0612297066235 | etot = -17.2800445129167 +617000 ekin = 2.16704933019324 | erot = 2.51662857724103 | epot = -22.0595683849495 | etot = -17.3758904775152 +618000 ekin = 3.09933970351517 | erot = 2.74545743402536 | epot = -22.0170483082271 | etot = -16.1722511706866 +619000 ekin = 3.43176670397203 | erot = 2.12195823326365 | epot = -21.9875785418916 | etot = -16.4338536046559 +620000 ekin = 4.28780554984769 | erot = 2.22709196760532 | epot = -21.9605251543896 | etot = -15.4456276369365 +621000 ekin = 3.08171244822519 | erot = 2.57159564010567 | epot = -21.9025163812385 | etot = -16.2492082929076 +622000 ekin = 2.7316886075754 | erot = 2.62820058118157 | epot = -21.8412338594045 | etot = -16.4813446706475 +623000 ekin = 2.85452079274903 | erot = 2.89943500147414 | epot = -21.6852443941174 | etot = -15.9312885998942 +624000 ekin = 2.03273271064347 | erot = 3.41737453659275 | epot = -21.5180611078538 | etot = -16.0679538606176 +625000 ekin = 2.93860287466086 | erot = 2.6777302302364 | epot = -21.3855450802948 | etot = -15.7692119753975 +626000 ekin = 2.62772208534213 | erot = 2.18165419852424 | epot = -21.3747765229082 | etot = -16.5654002390418 +627000 ekin = 2.31977818310487 | erot = 2.39484209061113 | epot = -21.4372090577008 | etot = -16.7225887839848 +628000 ekin = 2.22183190227213 | erot = 2.76412054255638 | epot = -21.5969078027883 | etot = -16.6109553579598 +629000 ekin = 2.21761787409423 | erot = 1.98066149405245 | epot = -21.7578561859453 | etot = -17.5595768177986 +630000 ekin = 2.47350494176362 | erot = 2.13931642231374 | epot = -21.7773766650218 | etot = -17.1645553009445 +631000 ekin = 2.05047278007876 | erot = 1.79296462014617 | epot = -21.7869475538217 | etot = -17.9435101535968 +632000 ekin = 1.64845667747476 | erot = 3.28396465847893 | epot = -21.8333012025329 | etot = -16.9008798665792 +633000 ekin = 2.3500132343185 | erot = 2.3390975332878 | epot = -21.9539301797825 | etot = -17.2648194121762 +634000 ekin = 2.35704893279043 | erot = 2.46483254513169 | epot = -22.0204072629832 | etot = -17.1985257850611 +635000 ekin = 1.98907577162676 | erot = 3.37071781675284 | epot = -22.0690924871448 | etot = -16.7092988987652 +636000 ekin = 2.50984196335062 | erot = 2.48688994533939 | epot = -22.0714906026256 | etot = -17.0747586939356 +637000 ekin = 2.77501317112847 | erot = 2.80709332215511 | epot = -21.9923972278242 | etot = -16.4102907345407 +638000 ekin = 2.43799129572064 | erot = 2.7900719850463 | epot = -22.0591413868446 | etot = -16.8310781060777 +639000 ekin = 1.88073995546173 | erot = 2.09679843998312 | epot = -22.0499554202513 | etot = -18.0724170248065 +640000 ekin = 2.08188045172846 | erot = 3.35894090591918 | epot = -21.9976614802368 | etot = -16.5568401225891 +641000 ekin = 2.09182367506332 | erot = 2.24091541077085 | epot = -22.0969663672431 | etot = -17.7642272814089 +642000 ekin = 2.29630816296813 | erot = 2.69496533496291 | epot = -22.1529742829376 | etot = -17.1617007850065 +643000 ekin = 2.73580847855276 | erot = 2.20074971448877 | epot = -22.0965451673466 | etot = -17.1599869743051 +644000 ekin = 2.877547382531 | erot = 3.41752705378106 | epot = -22.1314614085221 | etot = -15.8363869722101 +645000 ekin = 2.42917363330758 | erot = 2.10617126422418 | epot = -22.0684179655268 | etot = -17.533073067995 +646000 ekin = 2.69471397724187 | erot = 1.80009045225372 | epot = -21.8990804127739 | etot = -17.4042759832783 +647000 ekin = 2.47700110999565 | erot = 1.99221351689819 | epot = -21.6986646197608 | etot = -17.229449992867 +648000 ekin = 2.27330015032657 | erot = 1.67398094476719 | epot = -21.7984825454864 | etot = -17.8512014503927 +649000 ekin = 2.5628574039565 | erot = 1.74923984575743 | epot = -22.1937498986979 | etot = -17.881652648984 +650000 ekin = 2.76035969172866 | erot = 2.20984080080438 | epot = -22.3536470081185 | etot = -17.3834465155854 +651000 ekin = 2.262551545237 | erot = 3.27496991661067 | epot = -22.4274148303114 | etot = -16.8898933684638 +652000 ekin = 2.3727982819665 | erot = 2.29630046443082 | epot = -22.4456643066011 | etot = -17.7765655602038 +653000 ekin = 2.07651844100825 | erot = 2.14699861111497 | epot = -22.4487464586908 | etot = -18.2252294065676 +654000 ekin = 2.31499263290336 | erot = 1.84798657187726 | epot = -22.471548114837 | etot = -18.3085689100564 +655000 ekin = 2.12344600536595 | erot = 1.79742316518918 | epot = -22.4407504825061 | etot = -18.519881311951 +656000 ekin = 2.44238672537433 | erot = 2.33314467296101 | epot = -22.4050518721077 | etot = -17.6295204737724 +657000 ekin = 2.44684720738067 | erot = 2.87010904355218 | epot = -22.3954429054341 | etot = -17.0784866545012 +658000 ekin = 2.49369435044193 | erot = 2.86933833355583 | epot = -22.3577847118898 | etot = -16.9947520278921 +659000 ekin = 3.38707666874149 | erot = 2.79117377884123 | epot = -22.2233688708269 | etot = -16.0451184232442 +660000 ekin = 2.69464750718905 | erot = 1.98877163007961 | epot = -22.0868371976707 | etot = -17.403418060402 +661000 ekin = 2.2148438610813 | erot = 2.52686187560576 | epot = -21.9324475602905 | etot = -17.1907418236035 +662000 ekin = 2.04483468145689 | erot = 2.52786214958084 | epot = -21.8656118118386 | etot = -17.2929149808009 +663000 ekin = 2.25554994547888 | erot = 2.29981193022507 | epot = -21.812115133329 | etot = -17.256753257625 +664000 ekin = 2.38378154392877 | erot = 1.87242521142835 | epot = -21.7163692740767 | etot = -17.4601625187195 +665000 ekin = 2.64936843119576 | erot = 2.2989986114753 | epot = -21.6597356727187 | etot = -16.7113686300476 +666000 ekin = 1.64494457505824 | erot = 2.30638161556456 | epot = -21.5641898301393 | etot = -17.6128636395165 +667000 ekin = 1.65735220589392 | erot = 2.82614341732318 | epot = -21.4751653585362 | etot = -16.9916697353191 +668000 ekin = 2.49844825113869 | erot = 3.27950898400314 | epot = -21.3387145475146 | etot = -15.5607573123727 +669000 ekin = 1.61611201967415 | erot = 2.67203522811057 | epot = -21.2655442255718 | etot = -16.9773969777871 +670000 ekin = 2.23077474650818 | erot = 2.61363425835144 | epot = -21.2008892493679 | etot = -16.3564802445083 +671000 ekin = 2.26765830930916 | erot = 2.16388121545907 | epot = -21.1515274648835 | etot = -16.7199879401153 +672000 ekin = 1.94916146819698 | erot = 1.65479713709716 | epot = -21.0650678898704 | etot = -17.4611092845762 +673000 ekin = 1.92556066199439 | erot = 2.07900172108796 | epot = -21.0394363569888 | etot = -17.0348739739065 +674000 ekin = 2.12432357869025 | erot = 2.16781085660272 | epot = -21.0725830613714 | etot = -16.7804486260784 +675000 ekin = 2.06851819258986 | erot = 2.48317287761026 | epot = -21.1036073609477 | etot = -16.5519162907476 +676000 ekin = 2.45484997181755 | erot = 2.79183078710855 | epot = -21.1301283632782 | etot = -15.8834476043521 +677000 ekin = 2.20334154136532 | erot = 2.62444584525113 | epot = -21.1495626618894 | etot = -16.321775275273 +678000 ekin = 2.1472401432145 | erot = 2.79545747432262 | epot = -21.0405241444794 | etot = -16.0978265269423 +679000 ekin = 2.17033413623502 | erot = 2.18513653140294 | epot = -20.9421185444833 | etot = -16.5866478768454 +680000 ekin = 2.0995303513191 | erot = 2.68744418062154 | epot = -20.96987060062 | etot = -16.1828960686793 +681000 ekin = 2.18304447310098 | erot = 1.84812119436561 | epot = -21.0743862151371 | etot = -17.0432205476705 +682000 ekin = 3.04278123794939 | erot = 2.40409586716963 | epot = -21.0797568548333 | etot = -15.6328797497143 +683000 ekin = 2.86269023881706 | erot = 2.09728443896194 | epot = -21.0991655055583 | etot = -16.1391908277793 +684000 ekin = 1.98767037715953 | erot = 2.99591968828981 | epot = -21.1362036730577 | etot = -16.1526136076083 +685000 ekin = 1.57295457528713 | erot = 2.03034771002018 | epot = -21.146987158564 | etot = -17.5436848732567 +686000 ekin = 2.37743960028747 | erot = 2.54064910359146 | epot = -21.1479154694211 | etot = -16.2298267655421 +687000 ekin = 1.90905424981708 | erot = 2.87649471802563 | epot = -21.1390488337729 | etot = -16.3534998659302 +688000 ekin = 2.6274055742777 | erot = 2.25087525520177 | epot = -21.1259808926564 | etot = -16.2477000631769 +689000 ekin = 2.6802663035185 | erot = 2.65264291183039 | epot = -21.2405393346747 | etot = -15.9076301193258 +690000 ekin = 2.56393304559926 | erot = 2.48495065222978 | epot = -21.4016015121778 | etot = -16.3527178143488 +691000 ekin = 2.1927043501829 | erot = 2.52704457861404 | epot = -21.506826556612 | etot = -16.787077627815 +692000 ekin = 2.34077396593209 | erot = 3.24867065054243 | epot = -21.5176021816804 | etot = -15.9281575652059 +693000 ekin = 2.29029075483228 | erot = 3.0057489559252 | epot = -21.5358866889499 | etot = -16.2398469781924 +694000 ekin = 2.65674046511192 | erot = 2.58629868712489 | epot = -21.7490636357026 | etot = -16.5060244834658 +695000 ekin = 2.43126197328691 | erot = 1.19706323700546 | epot = -21.9401398969726 | etot = -18.3118146866802 +696000 ekin = 1.81474808623754 | erot = 1.46920096781106 | epot = -21.9089223337524 | etot = -18.6249732797038 +697000 ekin = 2.39476771383886 | erot = 2.11183502257124 | epot = -21.9420332766104 | etot = -17.4354305402003 +698000 ekin = 2.35926337724266 | erot = 1.92783320549514 | epot = -22.0277191263435 | etot = -17.7406225436058 +699000 ekin = 2.48176872675362 | erot = 2.56000644090342 | epot = -22.0212596021869 | etot = -16.9794844345298 +700000 ekin = 2.14129959772679 | erot = 2.29861037684922 | epot = -21.9318234409146 | etot = -17.4919134663386 +701000 ekin = 2.17049668499625 | erot = 2.20225192400486 | epot = -21.8245513288874 | etot = -17.4518027198863 +702000 ekin = 1.5627527155292 | erot = 2.01171151000641 | epot = -21.7865003044461 | etot = -18.2120360789105 +703000 ekin = 2.06065227779357 | erot = 2.17329473717683 | epot = -21.8026608939335 | etot = -17.5687138789631 +704000 ekin = 2.81952809577903 | erot = 1.94266087393333 | epot = -21.8212186788769 | etot = -17.0590297091645 +705000 ekin = 2.82050127519937 | erot = 2.18154028834385 | epot = -21.7752102636878 | etot = -16.7731687001446 +706000 ekin = 1.98267828238497 | erot = 2.32706466032389 | epot = -21.7893242385512 | etot = -17.4795812958423 +707000 ekin = 1.9119199256382 | erot = 2.05897787647106 | epot = -21.8430722730707 | etot = -17.8721744709615 +708000 ekin = 2.5016490217549 | erot = 2.18383615173375 | epot = -21.8544847432183 | etot = -17.1689995697297 +709000 ekin = 2.87304116461984 | erot = 2.56843564623617 | epot = -21.904442472254 | etot = -16.462965661398 +710000 ekin = 2.19867234802447 | erot = 2.26714812026436 | epot = -21.8819798989583 | etot = -17.4161594306695 +711000 ekin = 2.3389229861775 | erot = 1.44633862250317 | epot = -21.9197827259336 | etot = -18.1345211172529 +712000 ekin = 2.57005480809076 | erot = 2.28706559960511 | epot = -22.0346026838636 | etot = -17.1774822761678 +713000 ekin = 1.98393390580317 | erot = 2.33525788511068 | epot = -22.1280127822608 | etot = -17.8088209913469 +714000 ekin = 2.59844561627729 | erot = 2.10769412707773 | epot = -22.1916311346269 | etot = -17.4854913912719 +715000 ekin = 2.41851974197058 | erot = 3.7488852557719 | epot = -22.1607861798611 | etot = -15.9933811821187 +716000 ekin = 2.8418023132582 | erot = 2.85971600497616 | epot = -22.0686589684412 | etot = -16.3671406502068 +717000 ekin = 3.4484144493586 | erot = 3.22605040091157 | epot = -21.9727882885698 | etot = -15.2983234382996 +718000 ekin = 3.10436184228427 | erot = 3.94950630255782 | epot = -21.8709253031511 | etot = -14.817057158309 +719000 ekin = 2.37806574336789 | erot = 2.95502686702168 | epot = -21.8563367317646 | etot = -16.523244121375 +720000 ekin = 2.2124258408194 | erot = 3.13473166149202 | epot = -21.832964450767 | etot = -16.4858069484555 +721000 ekin = 1.6946894391771 | erot = 2.23193742756367 | epot = -21.7424084526643 | etot = -17.8157815859235 +722000 ekin = 1.90287140868432 | erot = 2.80483524098531 | epot = -21.7497487144859 | etot = -17.0420420648163 +723000 ekin = 2.36731223380046 | erot = 2.56327951769445 | epot = -21.6831418267135 | etot = -16.7525500752186 +724000 ekin = 1.73555921199202 | erot = 2.45238016332295 | epot = -21.6581802464112 | etot = -17.4702408710962 +725000 ekin = 2.29059437023039 | erot = 2.94575894857246 | epot = -21.7174261464808 | etot = -16.481072827678 +726000 ekin = 1.63483147798521 | erot = 2.30383185500799 | epot = -21.7564933587679 | etot = -17.8178300257747 +727000 ekin = 2.48240653489464 | erot = 3.20354227059193 | epot = -21.7912108634863 | etot = -16.1052620579997 +728000 ekin = 2.22769215153326 | erot = 2.1648907299462 | epot = -21.7890771091799 | etot = -17.3964942277004 +729000 ekin = 1.89768095869013 | erot = 1.65721672588089 | epot = -21.828690265207 | etot = -18.273792580636 +730000 ekin = 1.81050835100381 | erot = 2.15777747975243 | epot = -21.8264469741817 | etot = -17.8581611434255 +731000 ekin = 2.19898236908282 | erot = 2.98408098832205 | epot = -21.78613179764 | etot = -16.6030684402352 +732000 ekin = 2.43355047343304 | erot = 2.27170844305628 | epot = -21.6883863408736 | etot = -16.9831274243842 +733000 ekin = 3.07212273972684 | erot = 2.56783751855608 | epot = -21.7364921079322 | etot = -16.0965318496493 +734000 ekin = 2.38307322516835 | erot = 2.02726646964742 | epot = -21.7939757502944 | etot = -17.3836360554786 +735000 ekin = 2.14195880954704 | erot = 1.55624807241878 | epot = -21.8426856981853 | etot = -18.1444788162195 +736000 ekin = 2.14667447582536 | erot = 3.43698049451811 | epot = -21.9502105525335 | etot = -16.36655558219 +737000 ekin = 1.74866123585724 | erot = 3.5826697540454 | epot = -21.968815658378 | etot = -16.6374846684753 +738000 ekin = 2.03996249374858 | erot = 2.50844136963082 | epot = -22.0013918784186 | etot = -17.4529880150392 +739000 ekin = 1.85238190118677 | erot = 2.20010970404146 | epot = -22.0186271684577 | etot = -17.9661355632295 +740000 ekin = 2.8386294530065 | erot = 2.79090377324796 | epot = -22.0338814904879 | etot = -16.4043482642334 +741000 ekin = 2.46678702773208 | erot = 2.91050038280044 | epot = -22.0853235069127 | etot = -16.7080360963801 +742000 ekin = 2.7152902937519 | erot = 3.273956530725 | epot = -22.2140748190892 | etot = -16.2248279946123 +743000 ekin = 2.22536600879677 | erot = 3.2117924712642 | epot = -22.3431375024118 | etot = -16.9059790223509 +744000 ekin = 2.01371736615449 | erot = 3.7760139384218 | epot = -22.4261509869247 | etot = -16.6364196823485 +745000 ekin = 3.15730296333415 | erot = 2.31558796250712 | epot = -22.4108926873302 | etot = -16.9380017614889 +746000 ekin = 2.9774013013854 | erot = 2.63107362961469 | epot = -22.3694265664286 | etot = -16.7609516354285 +747000 ekin = 2.34209064832563 | erot = 2.04683419375202 | epot = -22.3628627944521 | etot = -17.9739379523744 +748000 ekin = 2.37156256463875 | erot = 2.40538773919509 | epot = -22.3979208424336 | etot = -17.6209705385998 +749000 ekin = 2.06136855553991 | erot = 2.76585915349199 | epot = -22.3831536512816 | etot = -17.5559259422497 +750000 ekin = 1.64656775002689 | erot = 2.38368935068671 | epot = -22.444703911786 | etot = -18.4144468110724 +751000 ekin = 1.78122844885826 | erot = 2.81833836133587 | epot = -22.533438976529 | etot = -17.9338721663349 +752000 ekin = 1.34730592473948 | erot = 1.45838401317446 | epot = -22.6090848823224 | etot = -19.8033949444084 +753000 ekin = 1.87571626319838 | erot = 2.4535466519722 | epot = -22.5588053116254 | etot = -18.2295423964548 +754000 ekin = 1.7497031355263 | erot = 2.74314075044427 | epot = -22.4698920344377 | etot = -17.9770481484671 +755000 ekin = 2.42081076696332 | erot = 2.41217357398055 | epot = -22.3964223120253 | etot = -17.5634379710815 +756000 ekin = 1.85475003398 | erot = 2.78259891044772 | epot = -22.3205962727121 | etot = -17.6832473282843 +757000 ekin = 1.97578050121357 | erot = 2.51781218539581 | epot = -22.1263927786386 | etot = -17.6328000920292 +758000 ekin = 1.22826853890876 | erot = 2.60763168332874 | epot = -21.9863700054334 | etot = -18.1504697831958 +759000 ekin = 2.21637457917735 | erot = 1.43949125248239 | epot = -22.1514665432947 | etot = -18.495600711635 +760000 ekin = 2.68033406797323 | erot = 2.41719679588396 | epot = -22.2590376675296 | etot = -17.1615068036724 +761000 ekin = 2.1753744063555 | erot = 2.27171718649737 | epot = -22.3344047362676 | etot = -17.8873131434147 +762000 ekin = 2.18577068124737 | erot = 1.66829735822053 | epot = -22.3621686129861 | etot = -18.5081005735182 +763000 ekin = 2.45478818575913 | erot = 3.35299551820638 | epot = -22.4281249366375 | etot = -16.620341232672 +764000 ekin = 2.82872579097199 | erot = 2.78775814269904 | epot = -22.4216595904294 | etot = -16.8051756567583 +765000 ekin = 1.82575545759014 | erot = 2.7623896973924 | epot = -22.3222506299713 | etot = -17.7341054749887 +766000 ekin = 2.64667028577447 | erot = 2.30816231818549 | epot = -22.1784504992491 | etot = -17.2236178952891 +767000 ekin = 2.5751886312018 | erot = 2.85636091304187 | epot = -22.0829371218307 | etot = -16.651387577587 +768000 ekin = 1.86419535586237 | erot = 2.77038508826208 | epot = -22.1032134089885 | etot = -17.4686329648641 +769000 ekin = 2.39682103653439 | erot = 2.30725355924694 | epot = -22.1808553751715 | etot = -17.4767807793902 +770000 ekin = 2.47007838986712 | erot = 3.23244425991329 | epot = -22.2845706013469 | etot = -16.5820479515665 +771000 ekin = 2.32978280625416 | erot = 2.29082247939232 | epot = -22.3223780040389 | etot = -17.7017727183924 +772000 ekin = 2.26109456847871 | erot = 3.00930315380545 | epot = -22.420252339108 | etot = -17.1498546168239 +773000 ekin = 2.23291379974972 | erot = 1.81993150945886 | epot = -22.4876821856977 | etot = -18.4348368764892 +774000 ekin = 2.82112723374611 | erot = 2.20399964233337 | epot = -22.478004597296 | etot = -17.4528777212165 +775000 ekin = 1.80765894464447 | erot = 1.85918506821001 | epot = -22.4072882679054 | etot = -18.7404442550509 +776000 ekin = 1.40021367363829 | erot = 3.15411215412014 | epot = -22.3650958887673 | etot = -17.8107700610088 +777000 ekin = 1.64184304615234 | erot = 2.80565056199556 | epot = -22.2758630382018 | etot = -17.8283694300539 +778000 ekin = 1.48552010960747 | erot = 2.23385655322065 | epot = -22.280627961357 | etot = -18.5612512985288 +779000 ekin = 1.8612416844269 | erot = 1.89467011122749 | epot = -22.3098169150752 | etot = -18.5539051194208 +780000 ekin = 1.69992943470698 | erot = 2.31253245347 | epot = -22.3678364729486 | etot = -18.3553745847716 +781000 ekin = 2.09952906112345 | erot = 2.56012058482576 | epot = -22.4462778123775 | etot = -17.7866281664283 +782000 ekin = 2.5656681981454 | erot = 1.9584872929859 | epot = -22.3478635193415 | etot = -17.8237080282102 +783000 ekin = 2.16529384416182 | erot = 2.88344914114146 | epot = -22.2446053910143 | etot = -17.1958624057111 +784000 ekin = 2.82003342353258 | erot = 2.22795791523759 | epot = -22.2211041777196 | etot = -17.1731128389495 +785000 ekin = 3.1175846654813 | erot = 2.90935771938994 | epot = -22.2344563156641 | etot = -16.2075139307928 +786000 ekin = 2.80016717549673 | erot = 3.42867564957491 | epot = -22.2496451559719 | etot = -16.0208023309003 +787000 ekin = 2.38498105317564 | erot = 3.01080705704523 | epot = -22.1644901078413 | etot = -16.7687019976204 +788000 ekin = 1.98689482841944 | erot = 2.00265266168408 | epot = -22.1102205855985 | etot = -18.120673095495 +789000 ekin = 2.4429381578802 | erot = 2.28303571912852 | epot = -22.0438356575627 | etot = -17.317861780554 +790000 ekin = 3.54942607073523 | erot = 2.80791853998027 | epot = -21.9672470303852 | etot = -15.6099024196697 +791000 ekin = 3.07978044254695 | erot = 2.4184479370232 | epot = -21.9558944305006 | etot = -16.4576660509305 +792000 ekin = 3.91878473045569 | erot = 1.9731825502165 | epot = -21.8851857762129 | etot = -15.9932184955407 +793000 ekin = 2.24379464034279 | erot = 2.58359475602037 | epot = -21.774610681239 | etot = -16.9472212848759 +794000 ekin = 2.14799943871595 | erot = 2.45378042225321 | epot = -21.6055963838422 | etot = -17.0038165228731 +795000 ekin = 1.62858645550717 | erot = 2.41208539626204 | epot = -21.4428264365968 | etot = -17.4021545848276 +796000 ekin = 2.20626767900772 | erot = 2.13905661758329 | epot = -21.3317362060421 | etot = -16.9864119094511 +797000 ekin = 1.82996184067328 | erot = 1.99906119944911 | epot = -21.3393574083459 | etot = -17.5103343682236 +798000 ekin = 2.25667499558209 | erot = 2.51245793531 | epot = -21.3768565865699 | etot = -16.6077236556778 +799000 ekin = 1.90911035219009 | erot = 2.87369878279891 | epot = -21.3617435253194 | etot = -16.5789343903304 +800000 ekin = 2.1677625897713 | erot = 2.34740172956008 | epot = -21.2761013083254 | etot = -16.7609369889941 +801000 ekin = 1.87638787205728 | erot = 1.64434088909028 | epot = -21.119685062831 | etot = -17.5989563016834 +802000 ekin = 2.22686790237101 | erot = 2.21112245128271 | epot = -21.0065136937552 | etot = -16.5685233401014 +803000 ekin = 2.68797844582697 | erot = 1.9055042783616 | epot = -20.977533512373 | etot = -16.3840507881845 +804000 ekin = 2.34860603481643 | erot = 2.89571698053518 | epot = -20.9203141084123 | etot = -15.6759910930607 +805000 ekin = 1.76197291834029 | erot = 2.71253740465393 | epot = -20.7889998983483 | etot = -16.3144895753541 +806000 ekin = 1.7473508020381 | erot = 2.06758975379032 | epot = -20.7361939926422 | etot = -16.9212534368137 +807000 ekin = 1.56935370454674 | erot = 1.70438269927346 | epot = -20.7922156879383 | etot = -17.5184792841181 +808000 ekin = 2.10918656723178 | erot = 2.39856508826456 | epot = -20.8730295437323 | etot = -16.3652778882359 +809000 ekin = 2.64218178293791 | erot = 1.51718119689586 | epot = -20.8620425969582 | etot = -16.7026796171244 +810000 ekin = 3.0961523233869 | erot = 2.66382304688042 | epot = -20.7945446198551 | etot = -15.0345692495878 +811000 ekin = 3.04477285154901 | erot = 3.63336291459452 | epot = -20.8540215443024 | etot = -14.1758857781589 +812000 ekin = 2.15160716251188 | erot = 2.79673763715996 | epot = -20.9409883926875 | etot = -15.9926435930157 +813000 ekin = 2.1868093512261 | erot = 3.1736283575579 | epot = -21.1408022790474 | etot = -15.7803645702634 +814000 ekin = 1.7209257269681 | erot = 2.995751260245 | epot = -21.2437075371712 | etot = -16.5270305499581 +815000 ekin = 2.15299829462668 | erot = 2.27035656487164 | epot = -21.2458654890398 | etot = -16.8225106295415 +816000 ekin = 2.708122450654 | erot = 1.52125307187336 | epot = -21.2616781989935 | etot = -17.0323026764662 +817000 ekin = 2.58901717437677 | erot = 2.58536627670115 | epot = -21.3956545078514 | etot = -16.2212710567734 +818000 ekin = 2.27875756856437 | erot = 2.24624264725757 | epot = -21.4318935062254 | etot = -16.9068932904035 +819000 ekin = 2.10656184615865 | erot = 3.01130039050673 | epot = -21.4327594058408 | etot = -16.3148971691754 +820000 ekin = 2.45661353119087 | erot = 2.7077529494413 | epot = -21.3798106611917 | etot = -16.2154441805595 +821000 ekin = 2.56789243532195 | erot = 2.54922758508947 | epot = -21.3170915318809 | etot = -16.1999715114695 +822000 ekin = 3.57333066089329 | erot = 2.21054956102185 | epot = -21.2861057645663 | etot = -15.5022255426512 +823000 ekin = 3.55383413213106 | erot = 2.72435850620162 | epot = -21.2727846567927 | etot = -14.99459201846 +824000 ekin = 4.1160622349429 | erot = 3.29139599112171 | epot = -21.2039659493683 | etot = -13.7965077233036 +825000 ekin = 2.91568774544338 | erot = 3.47057612959321 | epot = -21.0618933558847 | etot = -14.6756294808481 +826000 ekin = 1.71667097443836 | erot = 1.97830555981831 | epot = -20.8776766681461 | etot = -17.1827001338894 +827000 ekin = 1.87676981471836 | erot = 2.56467088925009 | epot = -20.7862250182709 | etot = -16.3447843143025 +828000 ekin = 2.38071607948713 | erot = 2.54624446499464 | epot = -20.7057379171108 | etot = -15.778777372629 +829000 ekin = 2.23087866970087 | erot = 1.78456567522682 | epot = -20.6078136299299 | etot = -16.5923692850022 +830000 ekin = 2.54758016482261 | erot = 2.32440405635605 | epot = -20.4881081818274 | etot = -15.6161239606488 +831000 ekin = 2.68445862644274 | erot = 2.08263260479755 | epot = -20.3542193485845 | etot = -15.5871281173442 +832000 ekin = 2.63412360308726 | erot = 2.01244922883234 | epot = -20.215817212176 | etot = -15.5692443802564 +833000 ekin = 2.52816532834198 | erot = 2.59604450500368 | epot = -20.1546011863619 | etot = -15.0303913530162 +834000 ekin = 2.89178882882708 | erot = 2.32656568068785 | epot = -20.154457994043 | etot = -14.9361034845281 +835000 ekin = 2.77377023733645 | erot = 2.76167763911259 | epot = -20.2925945781538 | etot = -14.7571467017048 +836000 ekin = 2.5461758373878 | erot = 2.86272526489883 | epot = -20.4572179712235 | etot = -15.0483168689368 +837000 ekin = 1.73852270651188 | erot = 1.97943492340463 | epot = -20.5100877279363 | etot = -16.7921300980198 +838000 ekin = 1.97190789156808 | erot = 2.79058337256635 | epot = -20.5305299708184 | etot = -15.7680387066839 +839000 ekin = 1.97773711155226 | erot = 2.72413991034567 | epot = -20.5265807034224 | etot = -15.8247036815245 +840000 ekin = 1.7232963874871 | erot = 2.96738113282628 | epot = -20.6321231069653 | etot = -15.9414455866519 +841000 ekin = 2.83071457484449 | erot = 2.84941397463216 | epot = -20.7926258530586 | etot = -15.112497303582 +842000 ekin = 2.59731855411368 | erot = 2.84178819703383 | epot = -20.8313063579289 | etot = -15.3921996067814 +843000 ekin = 2.04928376150596 | erot = 2.6128843549826 | epot = -20.8099267672999 | etot = -16.1477586508114 +844000 ekin = 1.54583411960153 | erot = 1.93893729147582 | epot = -20.8613105352918 | etot = -17.3765391242145 +845000 ekin = 2.313825406008 | erot = 2.32466241883302 | epot = -20.9823282893206 | etot = -16.3438404644796 +846000 ekin = 2.08903634512998 | erot = 2.31578856009952 | epot = -21.0646153757685 | etot = -16.659790470539 +847000 ekin = 2.4800137362118 | erot = 2.63006614696695 | epot = -21.0262265568772 | etot = -15.9161466736984 +848000 ekin = 2.15184282735255 | erot = 1.47311006297176 | epot = -21.0583979355086 | etot = -17.4334450451843 +849000 ekin = 2.01842760273387 | erot = 2.48110730715332 | epot = -21.0805165806607 | etot = -16.5809816707735 +850000 ekin = 2.55741512224125 | erot = 2.68263416508461 | epot = -21.0773082596903 | etot = -15.8372589723645 +851000 ekin = 2.18005669935449 | erot = 2.93569398882535 | epot = -21.0924777064982 | etot = -15.9767270183184 +852000 ekin = 2.4696261459638 | erot = 2.4702657660563 | epot = -21.121182921383 | etot = -16.1812910093629 +853000 ekin = 2.39950550338299 | erot = 2.98750142132015 | epot = -21.0612995182632 | etot = -15.67429259356 +854000 ekin = 2.33465924490093 | erot = 2.85274307519464 | epot = -20.968723969517 | etot = -15.7813216494214 +855000 ekin = 2.34227388182979 | erot = 2.06894784165371 | epot = -20.9841257021182 | etot = -16.5729039786347 +856000 ekin = 2.50117711580693 | erot = 2.74791206324422 | epot = -20.8738269143244 | etot = -15.6247377352733 +857000 ekin = 2.54090672086302 | erot = 3.01990349760065 | epot = -20.7453092144205 | etot = -15.1844989959569 +858000 ekin = 3.06946696795817 | erot = 2.15496603972173 | epot = -20.6851307548641 | etot = -15.4606977471842 +859000 ekin = 2.8502330341827 | erot = 2.24419946408453 | epot = -20.6787263175177 | etot = -15.5842938192505 +860000 ekin = 2.81341243833324 | erot = 1.5197461937082 | epot = -20.6783502445099 | etot = -16.3451916124685 +861000 ekin = 2.27419936469317 | erot = 2.84736568193217 | epot = -20.6476685348769 | etot = -15.5261034882516 +862000 ekin = 2.99814535919906 | erot = 1.87200304458178 | epot = -20.6714218686896 | etot = -15.8012734649088 +863000 ekin = 2.82320132781549 | erot = 1.77959785908837 | epot = -20.7642045825074 | etot = -16.1614053956036 +864000 ekin = 2.91892607599648 | erot = 2.64325528924267 | epot = -20.9317153856013 | etot = -15.3695340203621 +865000 ekin = 3.32989545880503 | erot = 2.25510784979563 | epot = -21.0557741374338 | etot = -15.4707708288331 +866000 ekin = 2.85710406140164 | erot = 3.16185395635697 | epot = -21.1425088224093 | etot = -15.1235508046507 +867000 ekin = 2.74742982523498 | erot = 3.06773761977147 | epot = -21.134531707449 | etot = -15.3193642624426 +868000 ekin = 2.1948650568198 | erot = 2.22458860510737 | epot = -21.0697126630058 | etot = -16.6502590010787 +869000 ekin = 2.92239964068215 | erot = 2.50065925324415 | epot = -21.0149378764857 | etot = -15.5918789825594 +870000 ekin = 2.48931117933877 | erot = 2.13038554226924 | epot = -20.9976655364141 | etot = -16.3779688148061 +871000 ekin = 2.19107246828585 | erot = 2.37839051284131 | epot = -20.8765191273408 | etot = -16.3070561462136 +872000 ekin = 1.55081886521514 | erot = 2.09762459684259 | epot = -20.8521940121747 | etot = -17.2037505501169 +873000 ekin = 1.3896067615701 | erot = 2.27757856660909 | epot = -20.9255865429236 | etot = -17.2584012147444 +874000 ekin = 1.41282979514325 | erot = 2.76881886831623 | epot = -21.0901483490343 | etot = -16.9084996855748 +875000 ekin = 1.18979270807644 | erot = 2.71872907877545 | epot = -21.2270266717576 | etot = -17.3185048849058 +876000 ekin = 1.81100671707876 | erot = 2.98963277694409 | epot = -21.2472610575188 | etot = -16.4466215634959 +877000 ekin = 2.36243541111364 | erot = 2.03609143795483 | epot = -21.3277863705839 | etot = -16.9292595215154 +878000 ekin = 2.1245196182468 | erot = 1.75451707226955 | epot = -21.3222506595257 | etot = -17.4432139690093 +879000 ekin = 2.2716997631568 | erot = 2.70191568133046 | epot = -21.3119311913778 | etot = -16.3383157468906 +880000 ekin = 2.68326313012635 | erot = 2.77340532358103 | epot = -21.3535728447366 | etot = -15.8969043910292 +881000 ekin = 2.87483307600208 | erot = 2.33652901733377 | epot = -21.3292700652532 | etot = -16.1179079719173 +882000 ekin = 2.32758906799515 | erot = 2.16795489269516 | epot = -21.2584233833351 | etot = -16.7628794226448 +883000 ekin = 2.35908631800798 | erot = 1.97904048991531 | epot = -21.0655746410777 | etot = -16.7274478331544 +884000 ekin = 2.52269362644082 | erot = 2.25025361307445 | epot = -20.9641879640375 | etot = -16.1912407245222 +885000 ekin = 2.8471189843883 | erot = 2.26506458535077 | epot = -20.9641383727441 | etot = -15.8519548030051 +886000 ekin = 3.18322288605135 | erot = 1.73470875511279 | epot = -21.0012427194847 | etot = -16.0833110783206 +887000 ekin = 2.68813414464725 | erot = 2.50204216522368 | epot = -21.067976555709 | etot = -15.8778002458381 +888000 ekin = 2.15187544250473 | erot = 2.83221089603913 | epot = -21.17639007923 | etot = -16.1923037406862 +889000 ekin = 2.16956995574787 | erot = 2.20198656261183 | epot = -21.1017572530618 | etot = -16.7302007347021 +890000 ekin = 1.78556825977743 | erot = 2.98410700070926 | epot = -21.186208638226 | etot = -16.4165333777393 +891000 ekin = 1.64917016933854 | erot = 2.27750403923458 | epot = -21.3189640243096 | etot = -17.3922898157365 +892000 ekin = 1.96583947510742 | erot = 2.36271973263346 | epot = -21.4596361006042 | etot = -17.1310768928633 +893000 ekin = 1.79314340564254 | erot = 1.8411107489992 | epot = -21.5470179462123 | etot = -17.9127637915705 +894000 ekin = 2.81442382935654 | erot = 2.80759818283316 | epot = -21.6538835081476 | etot = -16.0318614959579 +895000 ekin = 2.0070369904664 | erot = 2.75374249882318 | epot = -21.7499760057857 | etot = -16.9891965164961 +896000 ekin = 1.6507008342202 | erot = 2.56296228195539 | epot = -21.8927812332095 | etot = -17.6791181170339 +897000 ekin = 1.78139405234358 | erot = 2.35356223356246 | epot = -22.0286409132692 | etot = -17.8936846273632 +898000 ekin = 1.85207490030026 | erot = 2.3928555728648 | epot = -22.0495390022753 | etot = -17.8046085291102 +899000 ekin = 1.66216066819287 | erot = 3.04222938639382 | epot = -21.9579747350567 | etot = -17.25358468047 +900000 ekin = 2.15165827067079 | erot = 2.62356927804175 | epot = -21.9156104880732 | etot = -17.1403829393607 +901000 ekin = 2.41248642142908 | erot = 2.69714418093217 | epot = -21.9837417963999 | etot = -16.8741111940386 +902000 ekin = 2.57545214239909 | erot = 2.40635843208183 | epot = -21.996436412966 | etot = -17.0146258384851 +903000 ekin = 2.40335601179059 | erot = 2.4057541752901 | epot = -22.0230111828253 | etot = -17.2139009957446 +904000 ekin = 1.99365997109403 | erot = 3.12264199705152 | epot = -22.0954468558152 | etot = -16.9791448876697 +905000 ekin = 2.45160047861299 | erot = 2.11889478277434 | epot = -22.0620083174753 | etot = -17.4915130560879 +906000 ekin = 2.69446662881178 | erot = 1.66991631401456 | epot = -22.0555442490735 | etot = -17.6911613062471 +907000 ekin = 2.5734498863711 | erot = 2.16877319112329 | epot = -22.0376984236082 | etot = -17.2954753461138 +908000 ekin = 2.9646776076989 | erot = 2.40252252045294 | epot = -22.0191047803794 | etot = -16.6519046522276 +909000 ekin = 3.12793409264582 | erot = 2.12009742665766 | epot = -22.0610667288554 | etot = -16.8130352095519 +910000 ekin = 2.92206025021313 | erot = 3.50302372345592 | epot = -22.1277774480557 | etot = -15.7026934743867 +911000 ekin = 1.85381948048669 | erot = 2.73401011795404 | epot = -22.1683975531304 | etot = -17.5805679546896 +912000 ekin = 2.64405242900445 | erot = 1.86324838607163 | epot = -22.2002570143971 | etot = -17.692956199321 +913000 ekin = 2.46824283660223 | erot = 2.0308633546605 | epot = -22.3203806242275 | etot = -17.8212744329647 +914000 ekin = 2.01871966356282 | erot = 2.94283156821207 | epot = -22.3513452914152 | etot = -17.3897940596404 +915000 ekin = 2.82676643872102 | erot = 2.11643553756712 | epot = -22.3640471312087 | etot = -17.4208451549205 +916000 ekin = 2.54227707175729 | erot = 3.23335822897873 | epot = -22.4652663102875 | etot = -16.6896310095515 +917000 ekin = 2.31676859881433 | erot = 2.2427200582576 | epot = -22.463585281336 | etot = -17.9040966242641 +918000 ekin = 2.08681780124233 | erot = 2.05685815910104 | epot = -22.3748058531193 | etot = -18.231129892776 +919000 ekin = 2.60282015977208 | erot = 2.38968293687319 | epot = -22.3822670579485 | etot = -17.3897639613032 +920000 ekin = 3.21847224306531 | erot = 2.75010700480466 | epot = -22.4646189595793 | etot = -16.4960397117093 +921000 ekin = 2.67829101318104 | erot = 1.98386933580364 | epot = -22.5250186592845 | etot = -17.8628583102998 +922000 ekin = 1.43283799739773 | erot = 1.5210967069851 | epot = -22.5925015236451 | etot = -19.6385668192623 +923000 ekin = 1.69052063428542 | erot = 1.88300391650268 | epot = -22.66377714455 | etot = -19.0902525937619 +924000 ekin = 2.14340021014736 | erot = 1.52248843908134 | epot = -22.6402388027506 | etot = -18.9743501535219 +925000 ekin = 2.26091939109784 | erot = 1.33050454776921 | epot = -22.5227280014394 | etot = -18.9313040625724 +926000 ekin = 2.00930540350536 | erot = 2.07372939007629 | epot = -22.4428200376094 | etot = -18.3597852440277 +927000 ekin = 2.53289082621251 | erot = 1.99783542507574 | epot = -22.5727269691716 | etot = -18.0420007178833 +928000 ekin = 2.57275295957812 | erot = 2.50503787417693 | epot = -22.7397714760282 | etot = -17.6619806422732 +929000 ekin = 2.66131598383108 | erot = 1.82871097568713 | epot = -22.7889092091996 | etot = -18.2988822496814 +930000 ekin = 2.41369096322635 | erot = 2.00598415451171 | epot = -22.802343205586 | etot = -18.3826680878479 +931000 ekin = 3.02636364754007 | erot = 2.115962250161 | epot = -22.7562575819635 | etot = -17.6139316842625 +932000 ekin = 2.34573343934799 | erot = 1.88269819474441 | epot = -22.8028018252265 | etot = -18.5743701911341 +933000 ekin = 2.16951834533283 | erot = 2.85677231086964 | epot = -22.8240172791919 | etot = -17.7977266229894 +934000 ekin = 2.17177152489559 | erot = 2.1194660688678 | epot = -22.8652321779361 | etot = -18.5739945841727 +935000 ekin = 2.34485090948927 | erot = 2.23417606918545 | epot = -22.85888707632 | etot = -18.2798600976452 +936000 ekin = 2.28188124919415 | erot = 2.53015822921572 | epot = -22.9782518612072 | etot = -18.1662123827973 +937000 ekin = 2.3061925494295 | erot = 2.82857457174385 | epot = -23.071665648819 | etot = -17.9368985276457 +938000 ekin = 2.44229226509271 | erot = 2.00737414808353 | epot = -23.1363676072136 | etot = -18.6867011940373 +939000 ekin = 2.97744015155649 | erot = 2.1021287084213 | epot = -23.1206613400026 | etot = -18.0410924800248 +940000 ekin = 3.74219661265262 | erot = 2.68184060115531 | epot = -23.0494489680042 | etot = -16.6254117541962 +941000 ekin = 3.1130700754106 | erot = 2.2870034463699 | epot = -22.9451834918749 | etot = -17.5451099700944 +942000 ekin = 3.46654816859628 | erot = 1.87509182259239 | epot = -22.9048558084884 | etot = -17.5632158172997 +943000 ekin = 3.79224818385641 | erot = 2.70927084823339 | epot = -22.8698482349086 | etot = -16.3683292028188 +944000 ekin = 2.65995525590795 | erot = 2.74912726816423 | epot = -22.8317889960132 | etot = -17.422706471941 +945000 ekin = 2.54659137616624 | erot = 2.02239421261018 | epot = -22.725938832337 | etot = -18.1569532435606 +946000 ekin = 2.46388617435412 | erot = 1.67037983156324 | epot = -22.5545307163887 | etot = -18.4202647104713 +947000 ekin = 2.40803821488282 | erot = 1.99424876436282 | epot = -22.4581247656853 | etot = -18.0558377864397 +948000 ekin = 3.53604042034895 | erot = 2.57997877434838 | epot = -22.3226574127033 | etot = -16.206638218006 +949000 ekin = 2.98854271807069 | erot = 2.434764866082 | epot = -22.1081978358246 | etot = -16.6848902516719 +950000 ekin = 1.85098760333696 | erot = 3.0113849918017 | epot = -21.9481390655564 | etot = -17.0857664704178 +951000 ekin = 2.24140231384639 | erot = 2.36101456496684 | epot = -21.9054305662226 | etot = -17.3030136874094 +952000 ekin = 2.1767459614223 | erot = 1.66164476273624 | epot = -21.8857446244283 | etot = -18.0473539002697 +953000 ekin = 2.32434436644844 | erot = 1.96780923551529 | epot = -21.864089307184 | etot = -17.5719357052203 +954000 ekin = 1.49071594272054 | erot = 3.34931219540537 | epot = -21.7966718941878 | etot = -16.9566437560618 +955000 ekin = 1.88457697665867 | erot = 2.69006961792184 | epot = -21.7221575712775 | etot = -17.147510976697 +956000 ekin = 1.69307087749046 | erot = 2.16469646035311 | epot = -21.6721199805376 | etot = -17.814352642694 +957000 ekin = 1.73487330688787 | erot = 1.64307450157792 | epot = -21.6559256952543 | etot = -18.2779778867885 +958000 ekin = 1.60385894866933 | erot = 2.19168737006627 | epot = -21.6476897105175 | etot = -17.8521433917819 +959000 ekin = 2.59262245343361 | erot = 2.48219361032086 | epot = -21.6596277279706 | etot = -16.5848116642161 +960000 ekin = 2.55386671368679 | erot = 2.05771846301768 | epot = -21.6626200672138 | etot = -17.0510348905093 +961000 ekin = 2.27765806186204 | erot = 2.17958354193562 | epot = -21.6544957188758 | etot = -17.1972541150782 +962000 ekin = 1.66004639932187 | erot = 3.51004740828816 | epot = -21.6650529510449 | etot = -16.4949591434349 +963000 ekin = 1.98935936955203 | erot = 1.50490949194663 | epot = -21.6088711497269 | etot = -18.1146022882282 +964000 ekin = 2.17983717879189 | erot = 2.29031074234418 | epot = -21.5586262428098 | etot = -17.0884783216737 +965000 ekin = 2.10787439045543 | erot = 2.3221077885109 | epot = -21.5497920382512 | etot = -17.1198098592849 +966000 ekin = 3.1408040905672 | erot = 3.41823133718854 | epot = -21.5836404263088 | etot = -15.024604998553 +967000 ekin = 3.0568623124503 | erot = 2.1733206632131 | epot = -21.5260931467358 | etot = -16.2959101710724 +968000 ekin = 2.05064192877792 | erot = 2.14124924922397 | epot = -21.4479972163209 | etot = -17.256106038319 +969000 ekin = 2.21517858837652 | erot = 2.21735686304378 | epot = -21.3822587820383 | etot = -16.949723330618 +970000 ekin = 2.44665062708039 | erot = 2.63919176763313 | epot = -21.3192840477868 | etot = -16.2334416530733 +971000 ekin = 2.47241679333997 | erot = 2.68621090896417 | epot = -21.3036698600044 | etot = -16.1450421577003 +972000 ekin = 3.18976408247808 | erot = 2.45901954667695 | epot = -21.2523934460448 | etot = -15.6036098168898 +973000 ekin = 3.35475115149161 | erot = 2.61012752320778 | epot = -21.183068859057 | etot = -15.2181901843576 +974000 ekin = 2.71127807449815 | erot = 2.12974355852032 | epot = -21.0816906098712 | etot = -16.2406689768528 +975000 ekin = 1.81295894463494 | erot = 2.0759564976921 | epot = -20.9964165264669 | etot = -17.1075010841398 +976000 ekin = 2.37619926790761 | erot = 1.37981441384236 | epot = -20.8930101654836 | etot = -17.1369964837336 +977000 ekin = 2.85555210767404 | erot = 3.03619369635208 | epot = -21.0095574945917 | etot = -15.1178116905656 +978000 ekin = 3.13849116757388 | erot = 3.01118356119965 | epot = -21.0732326779663 | etot = -14.9235579491928 +979000 ekin = 3.64170438280054 | erot = 2.4612126795782 | epot = -20.9593695826044 | etot = -14.8564525202257 +980000 ekin = 3.43680535726821 | erot = 3.27333588575053 | epot = -20.9004670674903 | etot = -14.1903258244715 +981000 ekin = 2.95806185202903 | erot = 2.46811293942083 | epot = -20.9868038459701 | etot = -15.5606290545202 +982000 ekin = 2.05823037945997 | erot = 2.23573651589999 | epot = -21.0420814071854 | etot = -16.7481145118254 +983000 ekin = 2.5553610304344 | erot = 1.97272050888114 | epot = -21.0434200461188 | etot = -16.5153385068032 +984000 ekin = 2.32140326985734 | erot = 2.58284655378618 | epot = -21.0826601835729 | etot = -16.1784103599294 +985000 ekin = 2.30327577152247 | erot = 3.01569210622987 | epot = -21.1731422974947 | etot = -15.8541744197424 +986000 ekin = 2.0247579133688 | erot = 2.17885674714069 | epot = -21.2745593334952 | etot = -17.0709446729857 +987000 ekin = 2.38610984160001 | erot = 1.60437579739602 | epot = -21.2569575649582 | etot = -17.2664719259622 +988000 ekin = 2.73926231299059 | erot = 2.71146350841208 | epot = -21.1552791211025 | etot = -15.7045532996999 +989000 ekin = 2.26697151561908 | erot = 2.87750604798637 | epot = -21.0937789068058 | etot = -15.9493013432004 +990000 ekin = 2.20943106152859 | erot = 2.59684886899357 | epot = -21.0203331776818 | etot = -16.2140532471596 +991000 ekin = 2.18249266283082 | erot = 2.54649657411172 | epot = -20.9130337682104 | etot = -16.1840445312679 +992000 ekin = 1.6979885228163 | erot = 2.49592807829765 | epot = -20.97584958751 | etot = -16.781932986396 +993000 ekin = 1.37413745875443 | erot = 1.97736806672932 | epot = -21.0653195519547 | etot = -17.713814026471 +994000 ekin = 1.46489942286098 | erot = 2.9578292103502 | epot = -21.126186746174 | etot = -16.7034581129629 +995000 ekin = 2.313206084368 | erot = 1.68064795849453 | epot = -21.1907262676309 | etot = -17.1968722247684 +996000 ekin = 2.91635623044139 | erot = 2.86817278212845 | epot = -21.1749728841882 | etot = -15.3904438716184 +997000 ekin = 3.14117227050211 | erot = 2.13892951607983 | epot = -21.1714996184258 | etot = -15.8913978318439 +998000 ekin = 2.24297046385175 | erot = 3.02327291553881 | epot = -21.1032039558864 | etot = -15.8369605764958 +999000 ekin = 2.61553981530106 | erot = 1.7387289184571 | epot = -21.0217257279766 | etot = -16.6674569942185 +1000000 ekin = 2.34012577497833 | erot = 2.86436388995813 | epot = -21.0201566044041 | etot = -15.8156669394676 + 1000000 0.10400559 -1.3746133 0.060853481 -1.1675019 0.00013752759 +Loop time of 59.4195 on 4 procs for 1000000 steps with 16 atoms + +Performance: 14540.686 tau/day, 16829.497 timesteps/s +96.3% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 1.0304 | 20.212 | 37.839 | 369.5 | 34.02 +Bond | 0.12844 | 0.57006 | 0.95643 | 49.6 | 0.96 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 4.3935 | 5.5635 | 6.7052 | 44.2 | 9.36 +Output | 2.3e-05 | 3.575e-05 | 4.1e-05 | 0.0 | 0.00 +Modify | 0.3513 | 3.4695 | 6.4366 | 144.3 | 5.84 +Other | | 29.6 | | | 49.82 + +Nlocal: 4 ave 8 max 0 min +Histogram: 1 1 0 0 0 0 0 0 1 1 +Nghost: 11 ave 14 max 8 min +Histogram: 1 1 0 0 0 0 0 0 1 1 +Neighs: 46 ave 89 max 0 min +Histogram: 1 1 0 0 0 0 0 0 0 2 + +Total # of neighbors = 184 +Ave neighs/atom = 11.5 +Ave special neighs/atom = 3.75 +Neighbor list builds = 0 +Dangerous builds = 0 + +#write_restart config.${number}.* +Total wall time: 0:00:59 diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex2/log.27Nov18.duplex2.g++.1 b/examples/USER/cgdna/examples/oxDNA2/duplex2/log.27Nov18.duplex2.g++.1 deleted file mode 100644 index ba36d696fb63ea7c70efa4c6dc3cf539d74f7eed..0000000000000000000000000000000000000000 --- a/examples/USER/cgdna/examples/oxDNA2/duplex2/log.27Nov18.duplex2.g++.1 +++ /dev/null @@ -1,178 +0,0 @@ -LAMMPS (27 Nov 2018) - using 1 OpenMP thread(s) per MPI task -variable number equal 2 -variable ofreq equal 1000 -variable efreq equal 1000 - -units lj - -dimension 3 - -newton off - -boundary p p p - -atom_style hybrid bond ellipsoid -atom_modify sort 0 1.0 - -# Pair interactions require lists of neighbours to be calculated -neighbor 1.0 bin -neigh_modify every 1 delay 0 check yes - -read_data data.duplex2 - orthogonal box = (-20 -20 -20) to (20 20 20) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 16 atoms - reading velocities ... - 16 velocities - 16 ellipsoids - scanning bonds ... - 2 = max bonds/atom - reading bonds ... - 13 bonds - 2 = max # of 1-2 neighbors - 2 = max # of 1-3 neighbors - 4 = max # of 1-4 neighbors - 6 = max # of special neighbors - -set atom * mass 3.1575 - 16 settings made for mass - -group all type 1 4 -16 atoms in group all - -# oxDNA bond interactions - FENE backbone -bond_style oxdna2/fene -bond_coeff * 2.0 0.25 0.7564 - -# oxDNA pair interactions -pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh -pair_coeff * * oxdna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 -pair_coeff * * oxdna2/stk seqav 0.1 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 -pair_coeff * * oxdna2/hbond seqav 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 1 4 oxdna2/hbond seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 2 3 oxdna2/hbond seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff * * oxdna2/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 -pair_coeff * * oxdna2/coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793 -pair_coeff * * oxdna2/dh 0.1 1.0 0.815 - -# NVE ensemble -#fix 1 all nve/dot -fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10 -#fix 1 all nve/asphere -#fix 2 all langevin 0.1 0.1 0.03 457145 angmom 10 - -timestep 1e-5 - -#comm_style tiled -#fix 3 all balance 10000 1.1 rcb - -#compute mol all chunk/atom molecule -#compute mychunk all vcm/chunk mol -#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector - -#dump pos all xyz ${ofreq} traj.${number}.xyz - -#compute quat all property/atom quatw quati quatj quatk -#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4] -#dump_modify quat sort id -#dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le" - -compute erot all erotate/asphere -compute ekin all ke -compute epot all pe -variable erot equal c_erot -variable ekin equal c_ekin -variable epot equal c_epot -variable etot equal c_erot+c_ekin+c_epot -fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes -fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes - -#dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz -#dump_modify out sort id -#dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le" - -run 10000 -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 2.6274 - ghost atom cutoff = 2.6274 - binsize = 1.3137, bins = 31 31 31 - 6 neighbor lists, perpetual/occasional/extra = 6 0 0 - (1) pair oxdna2/excv, perpetual - attributes: half, newton off - pair build: half/bin/newtoff - stencil: half/bin/3d/newtoff - bin: standard - (2) pair oxdna2/stk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (3) pair oxdna2/hbond, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (4) pair oxdna2/xstk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (5) pair oxdna2/coaxstk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (6) pair oxdna2/dh, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 3.025 | 3.025 | 3.025 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0 -1.5358787 0.0096742456 -1.5262045 -7.9568629e-05 -1000 ekin = 1.54282272464468 | erot = 1.71757897250772 | epot = -24.4403527731341 | etot = -21.1799510759817 -2000 ekin = 1.86109566690716 | erot = 1.93804145796026 | epot = -24.3759816748265 | etot = -20.5768445499591 -3000 ekin = 2.68769182431188 | erot = 2.14559269500086 | epot = -24.2916556822451 | etot = -19.4583711629324 -4000 ekin = 2.04710303757243 | erot = 1.48774072590987 | epot = -24.190371461807 | etot = -20.6555276983247 -5000 ekin = 1.77654023802719 | erot = 2.534186505221 | epot = -24.1246365663843 | etot = -19.8139098231361 -6000 ekin = 3.12253137872527 | erot = 2.04028266818831 | epot = -24.0491248750916 | etot = -18.886310828178 -7000 ekin = 3.22418765752177 | erot = 2.72037570174023 | epot = -23.9458569915548 | etot = -18.0012936322928 -8000 ekin = 2.83204202112963 | erot = 2.67060276413777 | epot = -23.9211291529766 | etot = -18.4184843677092 -9000 ekin = 2.69585642754481 | erot = 2.59559820250212 | epot = -23.8340823338302 | etot = -18.5426277037833 -10000 ekin = 2.66058119525512 | erot = 1.95965933336077 | epot = -23.7132443170725 | etot = -19.0930037884566 - 10000 0.11824805 -1.4953627 0.013284973 -1.3157914 -0.00012999454 -Loop time of 0.32781 on 1 procs for 10000 steps with 16 atoms - -Performance: 26356.746 tau/day, 30505.493 timesteps/s -99.9% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.24211 | 0.24211 | 0.24211 | 0.0 | 73.86 -Bond | 0.0075173 | 0.0075173 | 0.0075173 | 0.0 | 2.29 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.0014515 | 0.0014515 | 0.0014515 | 0.0 | 0.44 -Output | 5.4836e-06 | 5.4836e-06 | 5.4836e-06 | 0.0 | 0.00 -Modify | 0.073331 | 0.073331 | 0.073331 | 0.0 | 22.37 -Other | | 0.003398 | | | 1.04 - -Nlocal: 16 ave 16 max 16 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 116 ave 116 max 116 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 116 -Ave neighs/atom = 7.25 -Ave special neighs/atom = 3.75 -Neighbor list builds = 0 -Dangerous builds = 0 - -#write_restart config.${number}.* -Total wall time: 0:00:00 diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex2/log.27Nov18.duplex2.g++.4 b/examples/USER/cgdna/examples/oxDNA2/duplex2/log.27Nov18.duplex2.g++.4 deleted file mode 100644 index 3237d4849e3760d0fff455ab0259f2a2a25ea6a5..0000000000000000000000000000000000000000 --- a/examples/USER/cgdna/examples/oxDNA2/duplex2/log.27Nov18.duplex2.g++.4 +++ /dev/null @@ -1,178 +0,0 @@ -LAMMPS (27 Nov 2018) - using 1 OpenMP thread(s) per MPI task -variable number equal 2 -variable ofreq equal 1000 -variable efreq equal 1000 - -units lj - -dimension 3 - -newton off - -boundary p p p - -atom_style hybrid bond ellipsoid -atom_modify sort 0 1.0 - -# Pair interactions require lists of neighbours to be calculated -neighbor 1.0 bin -neigh_modify every 1 delay 0 check yes - -read_data data.duplex2 - orthogonal box = (-20 -20 -20) to (20 20 20) - 1 by 2 by 2 MPI processor grid - reading atoms ... - 16 atoms - reading velocities ... - 16 velocities - 16 ellipsoids - scanning bonds ... - 2 = max bonds/atom - reading bonds ... - 13 bonds - 2 = max # of 1-2 neighbors - 2 = max # of 1-3 neighbors - 4 = max # of 1-4 neighbors - 6 = max # of special neighbors - -set atom * mass 3.1575 - 16 settings made for mass - -group all type 1 4 -16 atoms in group all - -# oxDNA bond interactions - FENE backbone -bond_style oxdna2/fene -bond_coeff * 2.0 0.25 0.7564 - -# oxDNA pair interactions -pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh -pair_coeff * * oxdna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 -pair_coeff * * oxdna2/stk seqav 0.1 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 -pair_coeff * * oxdna2/hbond seqav 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 1 4 oxdna2/hbond seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 2 3 oxdna2/hbond seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff * * oxdna2/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 -pair_coeff * * oxdna2/coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793 -pair_coeff * * oxdna2/dh 0.1 1.0 0.815 - -# NVE ensemble -#fix 1 all nve/dot -fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10 -#fix 1 all nve/asphere -#fix 2 all langevin 0.1 0.1 0.03 457145 angmom 10 - -timestep 1e-5 - -#comm_style tiled -#fix 3 all balance 10000 1.1 rcb - -#compute mol all chunk/atom molecule -#compute mychunk all vcm/chunk mol -#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector - -#dump pos all xyz ${ofreq} traj.${number}.xyz - -#compute quat all property/atom quatw quati quatj quatk -#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4] -#dump_modify quat sort id -#dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le" - -compute erot all erotate/asphere -compute ekin all ke -compute epot all pe -variable erot equal c_erot -variable ekin equal c_ekin -variable epot equal c_epot -variable etot equal c_erot+c_ekin+c_epot -fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes -fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes - -#dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz -#dump_modify out sort id -#dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le" - -run 10000 -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 2.6274 - ghost atom cutoff = 2.6274 - binsize = 1.3137, bins = 31 31 31 - 6 neighbor lists, perpetual/occasional/extra = 6 0 0 - (1) pair oxdna2/excv, perpetual - attributes: half, newton off - pair build: half/bin/newtoff - stencil: half/bin/3d/newtoff - bin: standard - (2) pair oxdna2/stk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (3) pair oxdna2/hbond, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (4) pair oxdna2/xstk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (5) pair oxdna2/coaxstk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (6) pair oxdna2/dh, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 7.777 | 7.959 | 8.142 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0 -1.5358787 0.0096742456 -1.5262045 -7.9568629e-05 -1000 ekin = 1.34554291364716 | erot = 2.30525041754444 | epot = -24.3924150888896 | etot = -20.741621757698 -2000 ekin = 2.15972469811184 | erot = 2.1628675965276 | epot = -24.3548203354875 | etot = -20.0322280408481 -3000 ekin = 3.26433550542939 | erot = 2.76107866472085 | epot = -24.2947953202752 | etot = -18.269381150125 -4000 ekin = 1.9203212531997 | erot = 2.13339438425299 | epot = -24.234098584123 | etot = -20.1803829466703 -5000 ekin = 1.35481075814721 | erot = 2.00854026688447 | epot = -24.1768963201279 | etot = -20.8135452950963 -6000 ekin = 2.18974627635306 | erot = 1.73271671162435 | epot = -24.1096616118305 | etot = -20.1871986238531 -7000 ekin = 2.65472853187395 | erot = 1.73258720631296 | epot = -24.0561118130561 | etot = -19.6687960748691 -8000 ekin = 2.51192327964357 | erot = 2.34132844779952 | epot = -23.9708695663488 | etot = -19.1176178389058 -9000 ekin = 2.24554900802464 | erot = 2.0522939078286 | epot = -23.874757758319 | etot = -19.5769148424658 -10000 ekin = 2.36227360512089 | erot = 1.80185994066737 | epot = -23.7793375260418 | etot = -19.6152039802535 - 10000 0.10498994 -1.5020657 0.015857071 -1.3385665 -8.8930899e-05 -Loop time of 0.291642 on 4 procs for 10000 steps with 16 atoms - -Performance: 29625.313 tau/day, 34288.557 timesteps/s -96.6% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.0035026 | 0.1107 | 0.20674 | 28.3 | 37.96 -Bond | 0.00062203 | 0.0029532 | 0.0049176 | 3.6 | 1.01 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.016712 | 0.018041 | 0.01914 | 0.7 | 6.19 -Output | 5.0306e-05 | 5.424e-05 | 5.579e-05 | 0.0 | 0.02 -Modify | 0.0013862 | 0.020914 | 0.039594 | 11.7 | 7.17 -Other | | 0.139 | | | 47.65 - -Nlocal: 4 ave 8 max 0 min -Histogram: 1 1 0 0 0 0 0 0 1 1 -Nghost: 11 ave 14 max 8 min -Histogram: 1 1 0 0 0 0 0 0 1 1 -Neighs: 46 ave 89 max 0 min -Histogram: 1 1 0 0 0 0 0 0 0 2 - -Total # of neighbors = 184 -Ave neighs/atom = 11.5 -Ave special neighs/atom = 3.75 -Neighbor list builds = 0 -Dangerous builds = 0 - -#write_restart config.${number}.* -Total wall time: 0:00:00 diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex3/data.duplex3 b/examples/USER/cgdna/examples/oxDNA2/duplex3/data.duplex3 new file mode 100644 index 0000000000000000000000000000000000000000..bbd584163ba2863eec1f61f6bd5cad8222711268 --- /dev/null +++ b/examples/USER/cgdna/examples/oxDNA2/duplex3/data.duplex3 @@ -0,0 +1,73 @@ +# LAMMPS data file +10 atoms +10 ellipsoids +8 bonds + +4 atom types +1 bond types + +# System size +-20.000000 20.000000 xlo xhi +-20.000000 20.000000 ylo yhi +-20.000000 20.000000 zlo zhi + +Masses + +1 1.0 +2 1.0 +3 1.0 +4 1.0 + +# Atom-ID, type, position, molecule-ID, ellipsoid flag, density +Atoms + +1 1 -6.000000000000001e-01 0.000000000000000e+00 0.000000000000000e+00 1 1 1 +2 2 -4.860249842674776e-01 -3.518234140414736e-01 3.897628551303122e-01 1 1 1 +3 3 -1.874009511073395e-01 -5.699832309147915e-01 7.795257102606244e-01 1 1 1 +4 4 1.824198365552941e-01 -5.715968887521518e-01 1.169288565390937e+00 1 1 1 +5 1 4.829362784135484e-01 -3.560513319622209e-01 1.559051420521249e+00 1 1 1 +6 4 -4.829362784135484e-01 3.560513319622209e-01 1.559051420521249e+00 2 1 1 +7 1 -1.824198365552941e-01 5.715968887521516e-01 1.169288565390937e+00 2 1 1 +8 2 1.874009511073395e-01 5.699832309147913e-01 7.795257102606243e-01 2 1 1 +9 3 4.860249842674775e-01 3.518234140414733e-01 3.897628551303121e-01 2 1 1 +10 4 5.999999999999996e-01 -1.332267629550188e-16 -1.110223024625157e-16 2 1 1 + +# Atom-ID, translational velocity, angular momentum +Velocities + +1 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 +2 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 +3 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 +4 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 +5 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 +6 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 +7 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 +8 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 +9 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 +10 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 + +# Atom-ID, shape, quaternion +Ellipsoids + +1 3.1622776601683795+00 3.1622776601683795+00 3.1622776601683795+00 1.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 +2 3.1622776601683795+00 3.1622776601683795+00 3.1622776601683795+00 9.513258223252946e-01 0.000000000000000e+00 0.000000000000000e+00 3.081869234362515e-01 +3 3.1622776601683795+00 3.1622776601683795+00 3.1622776601683795+00 8.100416404457962e-01 0.000000000000000e+00 0.000000000000000e+00 5.863723567357894e-01 +4 3.1622776601683795+00 3.1622776601683795+00 3.1622776601683795+00 5.899012371043606e-01 0.000000000000000e+00 0.000000000000000e+00 8.074754054847398e-01 +5 3.1622776601683795+00 3.1622776601683795+00 3.1622776601683795+00 3.123349185122326e-01 0.000000000000000e+00 0.000000000000000e+00 9.499720515246527e-01 +6 3.1622776601683795+00 3.1622776601683795+00 3.1622776601683795+00 0.000000000000000e+00 9.499720515246527e-01 -3.123349185122326e-01 -0.000000000000000e+00 +7 3.1622776601683795+00 3.1622776601683795+00 3.1622776601683795+00 0.000000000000000e+00 8.074754054847401e-01 -5.899012371043604e-01 0.000000000000000e+00 +8 3.1622776601683795+00 3.1622776601683795+00 3.1622776601683795+00 0.000000000000000e+00 5.863723567357896e-01 -8.100416404457959e-01 0.000000000000000e+00 +9 3.1622776601683795+00 3.1622776601683795+00 3.1622776601683795+00 -0.000000000000000e+00 -3.081869234362514e-01 9.513258223252947e-01 0.000000000000000e+00 +10 3.1622776601683795+00 3.1622776601683795+00 3.1622776601683795+00 -0.000000000000000e+00 1.110223024625157e-16 1.000000000000000e+00 -0.000000000000000e+00 + +# Bond topology +Bonds + +1 1 1 2 +2 1 2 3 +3 1 3 4 +4 1 4 5 +5 1 6 7 +6 1 7 8 +7 1 8 9 +8 1 9 10 diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex3/in.duplex3 b/examples/USER/cgdna/examples/oxDNA2/duplex3/in.duplex3 new file mode 100644 index 0000000000000000000000000000000000000000..51d6334f557dd8c4c42c0277cdb1d5598e11b3f9 --- /dev/null +++ b/examples/USER/cgdna/examples/oxDNA2/duplex3/in.duplex3 @@ -0,0 +1,79 @@ +variable number equal 1 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 0.1 + +units lj + +dimension 3 + +newton off + +boundary p p p + +atom_style hybrid bond ellipsoid +atom_modify sort 0 1.0 + +# Pair interactions require lists of neighbours to be calculated +neighbor 1.0 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex3 + +set atom * mass 1.0 + +group all type 1 4 + +# oxDNA bond interactions - FENE backbone +bond_style oxdna2/fene +bond_coeff * 2.0 0.25 0.7564 + +# oxDNA pair interactions +pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh +pair_coeff * * oxdna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 +pair_coeff * * oxdna2/stk seqdep ${T} 1.3523 2.6717 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/hbond seqdep 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 1 4 oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 2 3 oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff * * oxdna2/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 +pair_coeff * * oxdna2/coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793 +pair_coeff * * oxdna2/dh ${T} 1.0 0.815 + +# NVE ensemble +fix 1 all nve/dot +#fix 1 all nve/dotc/langevin ${T} ${T} 0.03 457145 angmom 10 +#fix 1 all nve/asphere +#fix 2 all langevin ${T} ${T} 0.03 457145 angmom 10 + +timestep 1e-5 + +#comm_style tiled +#fix 3 all balance 10000 1.1 rcb + +#compute mol all chunk/atom molecule +#compute mychunk all vcm/chunk mol +#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector + +#dump pos all xyz ${ofreq} traj.${number}.xyz + +#compute quat all property/atom quatw quati quatj quatk +#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4] +#dump_modify quat sort id +#dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le" + +compute erot all erotate/asphere +compute ekin all ke +compute epot all pe +variable erot equal c_erot +variable ekin equal c_ekin +variable epot equal c_epot +variable etot equal c_erot+c_ekin+c_epot +fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes + +#dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz +#dump_modify out sort id +#dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le" + +run 1000000 + +#write_restart config.${number}.* diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex3/log.18Jun19.duplex3.g++.1 b/examples/USER/cgdna/examples/oxDNA2/duplex3/log.18Jun19.duplex3.g++.1 new file mode 100644 index 0000000000000000000000000000000000000000..6b8b7161d50bee01da9225c0dfc8b96ac218af2b --- /dev/null +++ b/examples/USER/cgdna/examples/oxDNA2/duplex3/log.18Jun19.duplex3.g++.1 @@ -0,0 +1,1172 @@ +LAMMPS (18 Jun 2019) +variable number equal 1 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 0.1 + +units lj + +dimension 3 + +newton off + +boundary p p p + +atom_style hybrid bond ellipsoid +atom_modify sort 0 1.0 + +# Pair interactions require lists of neighbours to be calculated +neighbor 1.0 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex3 + orthogonal box = (-20 -20 -20) to (20 20 20) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 10 atoms + reading velocities ... + 10 velocities + 10 ellipsoids + scanning bonds ... + 2 = max bonds/atom + reading bonds ... + 8 bonds + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 2 = max # of 1-4 neighbors + 4 = max # of special neighbors + special bonds CPU = 0.000113 secs + read_data CPU = 0.00275 secs + +set atom * mass 1.0 + 10 settings made for mass + +group all type 1 4 +10 atoms in group all + +# oxDNA bond interactions - FENE backbone +bond_style oxdna2/fene +bond_coeff * 2.0 0.25 0.7564 + +# oxDNA pair interactions +pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh +pair_coeff * * oxdna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 +pair_coeff * * oxdna2/stk seqdep ${T} 1.3523 2.6717 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/stk seqdep 0.1 1.3523 2.6717 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/hbond seqdep 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 1 4 oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 2 3 oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff * * oxdna2/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 +pair_coeff * * oxdna2/coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793 +pair_coeff * * oxdna2/dh ${T} 1.0 0.815 +pair_coeff * * oxdna2/dh 0.1 1.0 0.815 + +# NVE ensemble +fix 1 all nve/dot +#fix 1 all nve/dotc/langevin ${T} ${T} 0.03 457145 angmom 10 +#fix 1 all nve/asphere +#fix 2 all langevin ${T} ${T} 0.03 457145 angmom 10 + +timestep 1e-5 + +#comm_style tiled +#fix 3 all balance 10000 1.1 rcb + +#compute mol all chunk/atom molecule +#compute mychunk all vcm/chunk mol +#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector + +#dump pos all xyz ${ofreq} traj.${number}.xyz + +#compute quat all property/atom quatw quati quatj quatk +#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4] +#dump_modify quat sort id +#dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le" + +compute erot all erotate/asphere +compute ekin all ke +compute epot all pe +variable erot equal c_erot +variable ekin equal c_ekin +variable epot equal c_epot +variable etot equal c_erot+c_ekin+c_epot +fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes +fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes + +#dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz +#dump_modify out sort id +#dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le" + +run 1000000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.6274 + ghost atom cutoff = 2.6274 + binsize = 1.3137, bins = 31 31 31 + 6 neighbor lists, perpetual/occasional/extra = 6 0 0 + (1) pair oxdna2/excv, perpetual + attributes: half, newton off + pair build: half/bin/newtoff + stencil: half/bin/3d/newtoff + bin: standard + (2) pair oxdna2/stk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (3) pair oxdna2/hbond, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (4) pair oxdna2/xstk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (5) pair oxdna2/coaxstk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (6) pair oxdna2/dh, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 3.023 | 3.023 | 3.023 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -1.4720158 0.009525411 -1.4624904 3.1370518e-06 +1000 ekin = 0.00366431201929618 | erot = 0.00193726360267488 | epot = -14.630505317301 | etot = -14.624903741679 +2000 ekin = 0.0144775076075466 | erot = 0.00770914672938582 | epot = -14.6470903960565 | etot = -14.6249037417196 +3000 ekin = 0.0319122186081549 | erot = 0.0171972328649101 | epot = -14.6740131932573 | etot = -14.6249037417842 +4000 ekin = 0.0551283043509704 | erot = 0.0302085305548002 | epot = -14.7102405767754 | etot = -14.6249037418696 +5000 ekin = 0.0830285165715823 | erot = 0.0464820547541705 | epot = -14.7544143132963 | etot = -14.6249037419705 +6000 ekin = 0.114331121546757 | erot = 0.0656980211282096 | epot = -14.8049328847556 | etot = -14.6249037420806 +7000 ekin = 0.147653866561892 | erot = 0.0874894888755386 | epot = -14.860047097631 | etot = -14.6249037421936 +8000 ekin = 0.181602099560207 | erot = 0.111456095727703 | epot = -14.9179619375911 | etot = -14.6249037423032 +9000 ekin = 0.214852894725919 | erot = 0.137179311245174 | epot = -14.9769359483746 | etot = -14.6249037424035 +10000 ekin = 0.246227151956033 | erot = 0.164238435218395 | epot = -15.0353693296648 | etot = -14.6249037424904 +11000 ekin = 0.274743080419051 | erot = 0.192226420003239 | epot = -15.0918732429829 | etot = -14.6249037425607 +12000 ekin = 0.2996471417657 | erot = 0.220764512146651 | epot = -15.1453153965252 | etot = -14.6249037426128 +13000 ekin = 0.320421918860966 | erot = 0.249514690530541 | epot = -15.1948403520385 | etot = -14.624903742647 +14000 ekin = 0.33677373488436 | erot = 0.27818893373049 | epot = -15.2398664112793 | etot = -14.6249037426645 +15000 ekin = 0.348605413762901 | erot = 0.306554508009418 | epot = -15.2800636644399 | etot = -14.6249037426675 +16000 ekin = 0.355980829097854 | erot = 0.334434770083744 | epot = -15.3153193418402 | etot = -14.6249037426586 +17000 ekin = 0.35908770105941 | erot = 0.361705441666512 | epot = -15.3456968853664 | etot = -14.6249037426405 +18000 ekin = 0.358203710992239 | erot = 0.388286889516313 | epot = -15.3713943431242 | etot = -14.6249037426156 +19000 ekin = 0.353668912555234 | erot = 0.414133518537107 | epot = -15.3927061736788 | etot = -14.6249037425864 +20000 ekin = 0.345865220775291 | erot = 0.439221805285432 | epot = -15.4099907686153 | etot = -14.6249037425546 +21000 ekin = 0.335201981146472 | erot = 0.463538642606515 | epot = -15.4236443662748 | etot = -14.6249037425218 +22000 ekin = 0.322105588834903 | erot = 0.487071492273063 | epot = -15.4340808235971 | etot = -14.6249037424892 +23000 ekin = 0.307010918596165 | erot = 0.509801406229371 | epot = -15.4417160672832 | etot = -14.6249037424577 +24000 ekin = 0.290352786033169 | erot = 0.531699400501692 | epot = -15.446955928963 | etot = -14.6249037424281 +25000 ekin = 0.272556500902037 | erot = 0.552726088759198 | epot = -15.4501863320622 | etot = -14.624903742401 +26000 ekin = 0.254027484079049 | erot = 0.572834017299018 | epot = -15.4517652437547 | etot = -14.6249037423766 +27000 ekin = 0.23514066521633 | erot = 0.591971851501221 | epot = -15.4520162590729 | etot = -14.6249037423553 +28000 ekin = 0.216230835846198 | erot = 0.610089455964333 | epot = -15.4512240341478 | etot = -14.6249037423373 +29000 ekin = 0.197585285158555 | erot = 0.627142960082633 | epot = -15.4496319875635 | etot = -14.6249037423223 +30000 ekin = 0.179439940173318 | erot = 0.643099062793407 | epot = -15.4474427452769 | etot = -14.6249037423102 +31000 ekin = 0.161979935826124 | erot = 0.657938056392308 | epot = -15.4448217345186 | etot = -14.6249037423001 +32000 ekin = 0.145345108983022 | erot = 0.671655297433962 | epot = -15.4419041487086 | etot = -14.6249037422916 +33000 ekin = 0.12964040034519 | erot = 0.684261083518556 | epot = -15.4388052261475 | etot = -14.6249037422838 +34000 ekin = 0.114950474500008 | erot = 0.695779112936504 | epot = -15.4356333297121 | etot = -14.6249037422756 +35000 ekin = 0.10135710346033 | erot = 0.706243888527894 | epot = -15.4325047342544 | etot = -14.6249037422662 +36000 ekin = 0.088957633457107 | erot = 0.715697403164625 | epot = -15.4295587788764 | etot = -14.6249037422546 +37000 ekin = 0.0778817390290652 | erot = 0.72418563863568 | epot = -15.4269711199052 | etot = -14.6249037422404 +38000 ekin = 0.068303709154812 | erot = 0.731755309647473 | epot = -15.4249627610255 | etot = -14.6249037422232 +39000 ekin = 0.0604476327394706 | erot = 0.738451228922909 | epot = -15.4238026038659 | etot = -14.6249037422035 +40000 ekin = 0.0545835914676979 | erot = 0.7443145576821 | epot = -15.4238018913318 | etot = -14.624903742182 +41000 ekin = 0.0510142787133839 | erot = 0.749382063190735 | epot = -15.4253000840641 | etot = -14.6249037421599 +42000 ekin = 0.0500531571157636 | erot = 0.753686350478931 | epot = -15.428643249734 | etot = -14.6249037421393 +43000 ekin = 0.0519969858278391 | erot = 0.757256889238991 | epot = -15.4341576171885 | etot = -14.6249037421217 +44000 ekin = 0.0570968352184469 | erot = 0.760121540481399 | epot = -15.4421221178085 | etot = -14.6249037421087 +45000 ekin = 0.065532155346979 | erot = 0.762308219230476 | epot = -15.4527441166789 | etot = -14.6249037421014 +46000 ekin = 0.077391880036746 | erot = 0.763846321567568 | epot = -15.4661419437049 | etot = -14.6249037421006 +47000 ekin = 0.0926650518887463 | erot = 0.764767599959976 | epot = -15.4823363939546 | etot = -14.6249037421059 +48000 ekin = 0.111241466891021 | erot = 0.76510628368957 | epot = -15.5012514926977 | etot = -14.6249037421171 +49000 ekin = 0.132920935183101 | erot = 0.764898395951945 | epot = -15.5227230732685 | etot = -14.6249037421334 +50000 ekin = 0.157428432862297 | erot = 0.764180392178817 | epot = -15.5465125671951 | etot = -14.624903742154 +51000 ekin = 0.184431879186394 | erot = 0.762987403181186 | epot = -15.5723230245453 | etot = -14.6249037421777 +52000 ekin = 0.213559336999611 | erot = 0.761351471408957 | epot = -15.5998145506125 | etot = -14.6249037422039 +53000 ekin = 0.244412677541745 | erot = 0.759300175100897 | epot = -15.6286165948748 | etot = -14.6249037422322 +54000 ekin = 0.276574826726797 | erot = 0.756855909736049 | epot = -15.6583344787255 | etot = -14.6249037422626 +55000 ekin = 0.30960770869724 | erot = 0.754035838659133 | epot = -15.6885472896526 | etot = -14.6249037422962 +56000 ekin = 0.343038597242155 | erot = 0.750852192167397 | epot = -15.7187945317444 | etot = -14.6249037423348 +57000 ekin = 0.376334705011604 | erot = 0.747312289063754 | epot = -15.7485507364561 | etot = -14.6249037423808 +58000 ekin = 0.408870193943412 | erot = 0.743417624903535 | epot = -15.7771915612832 | etot = -14.6249037424363 +59000 ekin = 0.439895666476021 | erot = 0.739161690570186 | epot = -15.803961099549 | etot = -14.6249037425028 +60000 ekin = 0.468524372325726 | erot = 0.734526514748657 | epot = -15.8279546296536 | etot = -14.6249037425792 +61000 ekin = 0.493750804630799 | erot = 0.729479048550173 | epot = -15.8481335958428 | etot = -14.6249037426618 +62000 ekin = 0.514511417905549 | erot = 0.723968952963015 | epot = -15.8633841136119 | etot = -14.6249037427433 +63000 ekin = 0.529785687820656 | erot = 0.717929490923262 | epot = -15.8726189215586 | etot = -14.6249037428146 +64000 ekin = 0.538722043349821 | erot = 0.711282639870032 | epot = -15.874908426086 | etot = -14.6249037428661 +65000 ekin = 0.540763046401741 | erot = 0.703948378732647 | epot = -15.8696151680245 | etot = -14.6249037428901 +66000 ekin = 0.535742115226795 | erot = 0.69585678068686 | epot = -15.856502638796 | etot = -14.6249037428824 +67000 ekin = 0.523930969354056 | erot = 0.686960578434575 | epot = -15.8357952906315 | etot = -14.6249037428429 +68000 ekin = 0.506029704478054 | erot = 0.677245632040232 | epot = -15.8081790792936 | etot = -14.6249037427753 +69000 ekin = 0.483104826199992 | erot = 0.666737270644537 | epot = -15.774745839531 | etot = -14.6249037426865 +70000 ekin = 0.456490218293252 | erot = 0.655501536743317 | epot = -15.7368954976212 | etot = -14.6249037425847 +71000 ekin = 0.427669918862549 | erot = 0.643641521526345 | epot = -15.6962151828672 | etot = -14.6249037424783 +72000 ekin = 0.398160338931557 | erot = 0.631289876691081 | epot = -15.654353957998 | etot = -14.6249037423754 +73000 ekin = 0.369405258276815 | erot = 0.618599034382849 | epot = -15.6129080349415 | etot = -14.6249037422819 +74000 ekin = 0.342691749042209 | erot = 0.605730669564501 | epot = -15.5733261608092 | etot = -14.6249037422025 +75000 ekin = 0.31909052680686 | erot = 0.59284563490598 | epot = -15.5368399038529 | etot = -14.62490374214 +76000 ekin = 0.299420611427412 | erot = 0.580095163563671 | epot = -15.5044195170868 | etot = -14.6249037420957 +77000 ekin = 0.284235504574989 | erot = 0.567613716752661 | epot = -15.4767529633973 | etot = -14.6249037420697 +78000 ekin = 0.273826140866561 | erot = 0.555513536864305 | epot = -15.454243419792 | etot = -14.6249037420611 +79000 ekin = 0.268234635497613 | erot = 0.54388078034572 | epot = -15.4370191579124 | etot = -14.624903742069 +80000 ekin = 0.267272602906451 | erot = 0.532773036269929 | epot = -15.4249493812687 | etot = -14.6249037420923 +81000 ekin = 0.270538934182559 | erot = 0.522218059775773 | epot = -15.4176607360884 | etot = -14.6249037421301 +82000 ekin = 0.277434574359295 | erot = 0.512213638248342 | epot = -15.4145519547894 | etot = -14.6249037421818 +83000 ekin = 0.287175732620333 | erot = 0.50272864056942 | epot = -15.414808115436 | etot = -14.6249037422462 +84000 ekin = 0.298811175848678 | erot = 0.493705451301681 | epot = -15.4174203694717 | etot = -14.6249037423214 +85000 ekin = 0.311252369949697 | erot = 0.485064122067565 | epot = -15.4212202344211 | etot = -14.6249037424038 +86000 ekin = 0.323325626375984 | erot = 0.476708618161036 | epot = -15.424937987025 | etot = -14.624903742488 +87000 ekin = 0.333851795518747 | erot = 0.468535420697862 | epot = -15.4272909587828 | etot = -14.6249037425662 +88000 ekin = 0.341751109758396 | erot = 0.460444399763919 | epot = -15.427099252152 | etot = -14.6249037426296 +89000 ekin = 0.346159825920001 | erot = 0.452351304178873 | epot = -15.4234148727693 | etot = -14.6249037426704 +90000 ekin = 0.346534667470265 | erot = 0.444200535918399 | epot = -15.4156389460718 | etot = -14.6249037426831 +91000 ekin = 0.342715665475867 | erot = 0.435976333753397 | epot = -15.4035957418967 | etot = -14.6249037426674 +92000 ekin = 0.3349227158513 | erot = 0.427710377227648 | epot = -15.3875368357071 | etot = -14.6249037426282 +93000 ekin = 0.323677844433752 | erot = 0.419484336039963 | epot = -15.3680659230484 | etot = -14.6249037425747 +94000 ekin = 0.30966978292125 | erot = 0.411426964072553 | epot = -15.3460004895119 | etot = -14.6249037425181 +95000 ekin = 0.293600014861622 | erot = 0.403706586473099 | epot = -15.3222103438021 | etot = -14.6249037424674 +96000 ekin = 0.276058284884091 | erot = 0.396520701306161 | epot = -15.2974827286175 | etot = -14.6249037424272 +97000 ekin = 0.25746445629565 | erot = 0.390084510982946 | epot = -15.2724527096753 | etot = -14.6249037423967 +98000 ekin = 0.238086767082953 | erot = 0.384619533405539 | epot = -15.2476100428595 | etot = -14.624903742371 +99000 ekin = 0.218116994125883 | erot = 0.380342481668092 | epot = -15.2233632181382 | etot = -14.6249037423442 +100000 ekin = 0.197764845956536 | erot = 0.377453964065333 | epot = -15.2001225523339 | etot = -14.624903742312 +101000 ekin = 0.177333852671335 | erot = 0.376126621697227 | epot = -15.1783642166414 | etot = -14.6249037422728 +102000 ekin = 0.157255732179445 | erot = 0.376493003927733 | epot = -15.1586524783356 | etot = -14.6249037422284 +103000 ekin = 0.138079925448889 | erot = 0.378634329970018 | epot = -15.1416179976015 | etot = -14.6249037421826 +104000 ekin = 0.120430234291316 | erot = 0.382571791335251 | epot = -15.1279057677665 | etot = -14.6249037421399 +105000 ekin = 0.10494672239352 | erot = 0.388261944551333 | epot = -15.118112409049 | etot = -14.6249037421041 +106000 ekin = 0.0922291289493497 | erot = 0.395597086392468 | epot = -15.11272995742 | etot = -14.6249037420782 +107000 ekin = 0.0827918191991084 | erot = 0.404410579138465 | epot = -15.112106140401 | etot = -14.6249037420634 +108000 ekin = 0.0770336430609741 | erot = 0.414486225075992 | epot = -15.116423610197 | etot = -14.62490374206 +109000 ekin = 0.075221312117861 | erot = 0.425570202879186 | epot = -15.1256952570646 | etot = -14.6249037420675 +110000 ekin = 0.0774826364247882 | erot = 0.437383858086522 | epot = -15.1397702365965 | etot = -14.6249037420852 +111000 ekin = 0.0838057148048547 | erot = 0.449635759436015 | epot = -15.1583452163526 | etot = -14.6249037421117 +112000 ekin = 0.0940411317710077 | erot = 0.462031808376879 | epot = -15.1809766822946 | etot = -14.6249037421467 +113000 ekin = 0.107905661684195 | erot = 0.474282718869093 | epot = -15.2070921227426 | etot = -14.6249037421893 +114000 ekin = 0.124987416380568 | erot = 0.486108767327343 | epot = -15.2359999259468 | etot = -14.6249037422389 +115000 ekin = 0.14475347442169 | erot = 0.497242253023055 | epot = -15.2668994697394 | etot = -14.6249037422947 +116000 ekin = 0.166561593123301 | erot = 0.507428522971045 | epot = -15.2988938584499 | etot = -14.6249037423555 +117000 ekin = 0.189677527330859 | erot = 0.516426638198687 | epot = -15.3310079079495 | etot = -14.6249037424199 +118000 ekin = 0.213298790897302 | erot = 0.524010758771369 | epot = -15.3622132921543 | etot = -14.6249037424857 +119000 ekin = 0.23658457696156 | erot = 0.529973112381439 | epot = -15.3914614318934 | etot = -14.6249037425504 +120000 ekin = 0.25869030185824 | erot = 0.534129034925715 | epot = -15.4177230793952 | etot = -14.6249037426113 +121000 ekin = 0.278804196532859 | erot = 0.536324108799716 | epot = -15.4400320479982 | etot = -14.6249037426656 +122000 ekin = 0.296182819519396 | erot = 0.536442962870823 | epot = -15.4575295251008 | etot = -14.6249037427106 +123000 ekin = 0.310182446405815 | erot = 0.534418915104236 | epot = -15.4695051042542 | etot = -14.6249037427442 +124000 ekin = 0.320283972930007 | erot = 0.530243389137678 | epot = -15.4754311048322 | etot = -14.6249037427645 +125000 ekin = 0.326110081462184 | erot = 0.523973945236141 | epot = -15.474987769469 | etot = -14.6249037427707 +126000 ekin = 0.327434709614433 | erot = 0.515739832556637 | epot = -15.4680782849335 | etot = -14.6249037427625 +127000 ekin = 0.324186046690112 | erot = 0.505744172152634 | epot = -15.4548339615826 | etot = -14.6249037427399 +128000 ekin = 0.316445106703942 | erot = 0.49426218578474 | epot = -15.4356110351922 | etot = -14.6249037427035 +129000 ekin = 0.304442167762443 | erot = 0.481635256753056 | epot = -15.4109811671698 | etot = -14.6249037426543 +130000 ekin = 0.288552887156219 | erot = 0.468261006625427 | epot = -15.381717636375 | etot = -14.6249037425933 +131000 ekin = 0.269294696165104 | erot = 0.454579955598623 | epot = -15.3487783942857 | etot = -14.624903742522 +132000 ekin = 0.247322351785515 | erot = 0.44105966132284 | epot = -15.3132857555502 | etot = -14.6249037424419 +133000 ekin = 0.223419723871429 | erot = 0.428177456066543 | epot = -15.276500922293 | etot = -14.6249037423551 +134000 ekin = 0.198483666316777 | erot = 0.416402982921072 | epot = -15.2397903915022 | etot = -14.6249037422644 +135000 ekin = 0.173495806295108 | erot = 0.40618164100245 | epot = -15.2045811894712 | etot = -14.6249037421736 +136000 ekin = 0.149479658252647 | erot = 0.397919790440824 | epot = -15.1723031907806 | etot = -14.6249037420871 +137000 ekin = 0.127443476996608 | erot = 0.391972186713592 | epot = -15.1443194057199 | etot = -14.6249037420097 +138000 ekin = 0.10831297052536 | erot = 0.388631700836367 | epot = -15.1218484133082 | etot = -14.6249037419464 +139000 ekin = 0.0928612988418002 | erot = 0.388121053034821 | epot = -15.1058860937783 | etot = -14.6249037419017 +140000 ekin = 0.0816456573910084 | erot = 0.390586148388801 | epot = -15.0971355476587 | etot = -14.6249037418789 +141000 ekin = 0.0749596349872437 | erot = 0.396090706683564 | epot = -15.0959540835505 | etot = -14.6249037418797 +142000 ekin = 0.0728085537690405 | erot = 0.404612196534891 | epot = -15.1023244922084 | etot = -14.6249037419044 +143000 ekin = 0.0749117535383842 | erot = 0.416039504837645 | epot = -15.1158550003269 | etot = -14.6249037419509 +144000 ekin = 0.0807320498020964 | erot = 0.43017313668478 | epot = -15.1358089285024 | etot = -14.6249037420156 +145000 ekin = 0.08952902558338 | erot = 0.446728893938156 | epot = -15.1611616616151 | etot = -14.6249037420935 +146000 ekin = 0.100429851263191 | erot = 0.465345829669622 | epot = -15.1906794231115 | etot = -14.6249037421787 +147000 ekin = 0.112509264558581 | erot = 0.485598823528122 | epot = -15.2230118303515 | etot = -14.6249037422648 +148000 ekin = 0.124869425792591 | erot = 0.507015469189552 | epot = -15.2567886373282 | etot = -14.6249037423461 +149000 ekin = 0.136710750658436 | erot = 0.529096273051187 | epot = -15.290710766127 | etot = -14.6249037424174 +150000 ekin = 0.147386480806171 | erot = 0.551336607352345 | epot = -15.323626830634 | etot = -14.6249037424755 +151000 ekin = 0.156436378416032 | erot = 0.573248570645276 | epot = -15.3545886915794 | etot = -14.6249037425181 +152000 ekin = 0.163597998371653 | erot = 0.594380933602923 | epot = -15.3828826745196 | etot = -14.624903742545 +153000 ekin = 0.168796920199611 | erot = 0.614335653334474 | epot = -15.4080363160912 | etot = -14.6249037425571 +154000 ekin = 0.172119667637745 | erot = 0.63277992909172 | epot = -15.4298033392862 | etot = -14.6249037425567 +155000 ekin = 0.173774602206285 | erot = 0.649453329865168 | epot = -15.448131674618 | etot = -14.6249037425466 +156000 ekin = 0.174046854480021 | erot = 0.664170048550552 | epot = -15.4631206455605 | etot = -14.62490374253 +157000 ekin = 0.173253451016122 | erot = 0.676816762702534 | epot = -15.4749739562284 | etot = -14.6249037425097 +158000 ekin = 0.171704281293749 | erot = 0.687346881268012 | epot = -15.48395490505 | etot = -14.6249037424883 +159000 ekin = 0.169673443699862 | erot = 0.695772131173121 | epot = -15.4903493173403 | etot = -14.6249037424673 +160000 ekin = 0.167383826014546 | erot = 0.702152502586509 | epot = -15.4944400710487 | etot = -14.6249037424476 +161000 ekin = 0.165005624031702 | erot = 0.706585545944493 | epot = -15.4964949124054 | etot = -14.6249037424292 +162000 ekin = 0.162667154471752 | erot = 0.709195914790859 | epot = -15.4967668116741 | etot = -14.6249037424115 +163000 ekin = 0.160474189581485 | erot = 0.710125892129829 | epot = -15.4955038241048 | etot = -14.6249037423935 +164000 ekin = 0.158532578972596 | erot = 0.709527441008927 | epot = -15.4929637623557 | etot = -14.6249037423742 +165000 ekin = 0.156968465370669 | erot = 0.707556101121189 | epot = -15.4894283088449 | etot = -14.624903742353 +166000 ekin = 0.155941053191124 | erot = 0.704366832058078 | epot = -15.4852116275794 | etot = -14.6249037423302 +167000 ekin = 0.155644496809548 | erot = 0.700111698658369 | epot = -15.4806599377741 | etot = -14.6249037423062 +168000 ekin = 0.156297672988182 | erot = 0.694939119112873 | epot = -15.4761405343834 | etot = -14.6249037422823 +169000 ekin = 0.158122923325456 | erot = 0.688994262094025 | epot = -15.4720209276801 | etot = -14.6249037422606 +170000 ekin = 0.161316852937676 | erot = 0.682420091513849 | epot = -15.4686406866943 | etot = -14.6249037422428 +171000 ekin = 0.166017619146822 | erot = 0.675358520304806 | epot = -15.4662798816825 | etot = -14.6249037422309 +172000 ekin = 0.172273671159511 | erot = 0.667951149520835 | epot = -15.4651285629069 | etot = -14.6249037422266 +173000 ekin = 0.180018623556049 | erot = 0.660339136127854 | epot = -15.4652615019149 | etot = -14.624903742231 +174000 ekin = 0.189056055744924 | erot = 0.65266185183192 | epot = -15.4666216498214 | etot = -14.6249037422445 +175000 ekin = 0.199056860650113 | erot = 0.645054167286172 | epot = -15.4690147702031 | etot = -14.6249037422668 +176000 ekin = 0.209570701317552 | erot = 0.637642422787005 | epot = -15.4721168664013 | etot = -14.6249037422967 +177000 ekin = 0.220052442974625 | erot = 0.630539423737628 | epot = -15.4754956090443 | etot = -14.6249037423321 +178000 ekin = 0.229904071991194 | erot = 0.623839102439311 | epot = -15.4786469168001 | etot = -14.6249037423696 +179000 ekin = 0.238532114427982 | erot = 0.617611757777875 | epot = -15.4810476146108 | etot = -14.624903742405 +180000 ekin = 0.245419064060292 | erot = 0.611900922402653 | epot = -15.4822237288957 | etot = -14.6249037424328 +181000 ekin = 0.250203926055771 | erot = 0.606722796615248 | epot = -15.4818304651186 | etot = -14.6249037424476 +182000 ekin = 0.252761402919565 | erot = 0.602068750131856 | epot = -15.4797338954959 | etot = -14.6249037424445 +183000 ekin = 0.253262634974054 | erot = 0.597910660168588 | epot = -15.4760770375641 | etot = -14.6249037424214 +184000 ekin = 0.252195762131878 | erot = 0.594208023726969 | epot = -15.4713075282387 | etot = -14.6249037423799 +185000 ekin = 0.250326113306321 | erot = 0.59091517967259 | epot = -15.4661450353052 | etot = -14.6249037423263 +186000 ekin = 0.248586758541649 | erot = 0.587986907734566 | epot = -15.4614774085478 | etot = -14.6249037422716 +187000 ekin = 0.247909630265846 | erot = 0.585381224303701 | epot = -15.4581945967982 | etot = -14.6249037422286 +188000 ekin = 0.2490290523945 | erot = 0.583059148733781 | epot = -15.4569919433378 | etot = -14.6249037422095 +189000 ekin = 0.252303803181127 | erot = 0.580982165409763 | epot = -15.4581897108128 | etot = -14.6249037422219 +190000 ekin = 0.25760376351551 | erot = 0.579108718145144 | epot = -15.4616162239281 | etot = -14.6249037422675 +191000 ekin = 0.264292655598098 | erot = 0.577391223758838 | epot = -15.4665876216975 | etot = -14.6249037423406 +192000 ekin = 0.271315385056409 | erot = 0.575774831089113 | epot = -15.4719939585751 | etot = -14.6249037424296 +193000 ekin = 0.277374539132748 | erot = 0.574198584868256 | epot = -15.4764768665202 | etot = -14.6249037425192 +194000 ekin = 0.281161076019677 | erot = 0.572598913484698 | epot = -15.478663732098 | etot = -14.6249037425936 +195000 ekin = 0.281592637347121 | erot = 0.570914645865623 | epot = -15.4774110258523 | etot = -14.6249037426396 +196000 ekin = 0.278011867235596 | erot = 0.569092314484759 | epot = -15.4720079243693 | etot = -14.624903742649 +197000 ekin = 0.270307527592762 | erot = 0.567090473639989 | epot = -15.4623017438531 | etot = -14.6249037426204 +198000 ekin = 0.258940359975855 | erot = 0.564882125458807 | epot = -15.4487262279927 | etot = -14.6249037425581 +199000 ekin = 0.244877476699234 | erot = 0.562454912721902 | epot = -15.4322361318925 | etot = -14.6249037424713 +200000 ekin = 0.229456931018641 | erot = 0.559809284042077 | epot = -15.4141699574324 | etot = -14.6249037423716 +201000 ekin = 0.214214012278847 | erot = 0.556955381706859 | epot = -15.3960731362566 | etot = -14.6249037422709 +202000 ekin = 0.200701376135036 | erot = 0.553909032488863 | epot = -15.3795141508034 | etot = -14.6249037421795 +203000 ekin = 0.190329688710817 | erot = 0.550687503827512 | epot = -15.3659209346435 | etot = -14.6249037421052 +204000 ekin = 0.184246973275337 | erot = 0.547306655840007 | epot = -15.356457371168 | etot = -14.6249037420527 +205000 ekin = 0.183262973705813 | erot = 0.543779043729278 | epot = -15.3519457594592 | etot = -14.6249037420241 +206000 ekin = 0.187816949073515 | erot = 0.540113432736619 | epot = -15.3528341238291 | etot = -14.624903742019 +207000 ekin = 0.197980929490512 | erot = 0.536315658388676 | epot = -15.3592003299145 | etot = -14.6249037420353 +208000 ekin = 0.213487612677366 | erot = 0.53239049820727 | epot = -15.3707818529549 | etot = -14.6249037420703 +209000 ekin = 0.233772362712521 | erot = 0.528344018725095 | epot = -15.3870201235584 | etot = -14.6249037421208 +210000 ekin = 0.258021408692355 | erot = 0.524185756556833 | epot = -15.4071109074329 | etot = -14.6249037421837 +211000 ekin = 0.285222208429996 | erot = 0.519930104708342 | epot = -15.4300560553942 | etot = -14.6249037422558 +212000 ekin = 0.314215813604987 | erot = 0.515596398128489 | epot = -15.454715954067 | etot = -14.6249037423335 +213000 ekin = 0.343753634043937 | erot = 0.511207450608882 | epot = -15.4798648270658 | etot = -14.624903742413 +214000 ekin = 0.372561594270316 | erot = 0.506786560075337 | epot = -15.5042518968352 | etot = -14.6249037424895 +215000 ekin = 0.399412456462858 | erot = 0.502353347158712 | epot = -15.5266695461799 | etot = -14.6249037425583 +216000 ekin = 0.423202666203616 | erot = 0.497919155944113 | epot = -15.5460255647623 | etot = -14.6249037426146 +217000 ekin = 0.443025226540025 | erot = 0.493483013679004 | epot = -15.5614119828738 | etot = -14.6249037426548 +218000 ekin = 0.458227302378849 | erot = 0.489029294856436 | epot = -15.5721603399122 | etot = -14.6249037426769 +219000 ekin = 0.46844301918404 | erot = 0.484528125251435 | epot = -15.5778748871159 | etot = -14.6249037426804 +220000 ekin = 0.473598483116685 | erot = 0.479939108990801 | epot = -15.5784413347739 | etot = -14.6249037426664 +221000 ekin = 0.473894168318713 | erot = 0.475218183432529 | epot = -15.5740160943878 | etot = -14.6249037426366 +222000 ekin = 0.46977401404952 | erot = 0.470326483973494 | epot = -15.565004240616 | etot = -14.624903742593 +223000 ekin = 0.461887320397438 | erot = 0.465239349169368 | epot = -15.552030412105 | etot = -14.6249037425382 +224000 ekin = 0.45104133642262 | erot = 0.459953336121611 | epot = -15.5358984150202 | etot = -14.624903742476 +225000 ekin = 0.438137198422833 | erot = 0.454489515561399 | epot = -15.5175304563959 | etot = -14.6249037424116 +226000 ekin = 0.424086332826247 | erot = 0.448892294163513 | epot = -15.4978823693413 | etot = -14.6249037423516 +227000 ekin = 0.409717105195145 | erot = 0.443224250669953 | epot = -15.4778450981665 | etot = -14.6249037423014 +228000 ekin = 0.395692916861505 | erot = 0.437558473222737 | epot = -15.4581551323492 | etot = -14.6249037422649 +229000 ekin = 0.382463318564619 | erot = 0.431970318931211 | epot = -15.4393373797385 | etot = -14.6249037422426 +230000 ekin = 0.370258116730603 | erot = 0.426530223272752 | epot = -15.421692082236 | etot = -14.6249037422326 +231000 ekin = 0.359118625017489 | erot = 0.421298440292615 | epot = -15.4053208075415 | etot = -14.6249037422314 +232000 ekin = 0.348949729121418 | erot = 0.416321816462733 | epot = -15.3901752878198 | etot = -14.6249037422357 +233000 ekin = 0.339575284188205 | erot = 0.411632247273789 | epot = -15.3761112737045 | etot = -14.6249037422425 +234000 ekin = 0.330784909163314 | erot = 0.407246384303571 | epot = -15.362935035717 | etot = -14.6249037422501 +235000 ekin = 0.322367248495157 | erot = 0.403166248673602 | epot = -15.350437239426 | etot = -14.6249037422572 +236000 ekin = 0.314129851889501 | erot = 0.399380677843556 | epot = -15.3384142719966 | etot = -14.6249037422635 +237000 ekin = 0.305908300164827 | erot = 0.395867600047935 | epot = -15.3266796424818 | etot = -14.624903742269 +238000 ekin = 0.297568064657773 | erot = 0.39259715720464 | epot = -15.3150689641361 | etot = -14.6249037422737 +239000 ekin = 0.289002756414808 | erot = 0.389535643317172 | epot = -15.3034421420093 | etot = -14.6249037422773 +240000 ekin = 0.280132201614557 | erot = 0.386650129641611 | epot = -15.291686073536 | etot = -14.6249037422798 +241000 ekin = 0.270903172980175 | erot = 0.383913574227223 | epot = -15.2797204894877 | etot = -14.6249037422803 +242000 ekin = 0.261294311101929 | erot = 0.381310019034114 | epot = -15.2675080724141 | etot = -14.624903742278 +243000 ekin = 0.251325265433967 | erot = 0.378839435319614 | epot = -15.255068443025 | etot = -14.6249037422714 +244000 ekin = 0.241068460184099 | erot = 0.376521662813181 | epot = -15.2424938652571 | etot = -14.6249037422598 +245000 ekin = 0.230660579660543 | erot = 0.374398842117411 | epot = -15.2299631640205 | etot = -14.6249037422425 +246000 ekin = 0.220310176855077 | erot = 0.372535772164605 | epot = -15.2177496912391 | etot = -14.6249037422194 +247000 ekin = 0.21029792040831 | erot = 0.371017759432739 | epot = -15.2062194220324 | etot = -14.6249037421913 +248000 ekin = 0.200966973970282 | erot = 0.369945779906298 | epot = -15.1958164960366 | etot = -14.62490374216 +249000 ekin = 0.19270275205643 | erot = 0.369429135338942 | epot = -15.1870356295232 | etot = -14.6249037421279 +250000 ekin = 0.18590352409262 | erot = 0.369576201101644 | epot = -15.1803834672921 | etot = -14.6249037420978 +251000 ekin = 0.180945546219597 | erot = 0.370484246994953 | epot = -15.1763335352872 | etot = -14.6249037420727 +252000 ekin = 0.178147956309677 | erot = 0.372229589272508 | epot = -15.1752812876371 | etot = -14.624903742055 +253000 ekin = 0.177743031465493 | erot = 0.374859230993345 | epot = -15.1775060045052 | etot = -14.6249037420463 +254000 ekin = 0.179856300055144 | erot = 0.378385037101541 | epot = -15.1831450792041 | etot = -14.6249037420475 +255000 ekin = 0.184498455786623 | erot = 0.382781080046676 | epot = -15.1921832778916 | etot = -14.6249037420583 +256000 ekin = 0.191568141873245 | erot = 0.387983970946509 | epot = -15.2044558548979 | etot = -14.6249037420781 +257000 ekin = 0.200862084874684 | erot = 0.39389562099413 | epot = -15.2196614479746 | etot = -14.6249037421058 +258000 ekin = 0.212087875567067 | erot = 0.400387498987617 | epot = -15.2373791166953 | etot = -14.6249037421406 +259000 ekin = 0.22487530619229 | erot = 0.407305396776974 | epot = -15.2570844451511 | etot = -14.6249037421818 +260000 ekin = 0.238784314763371 | erot = 0.414473950040919 | epot = -15.2781620070334 | etot = -14.6249037422291 +261000 ekin = 0.253310397642053 | erot = 0.42170059668304 | epot = -15.2999147366073 | etot = -14.6249037422822 +262000 ekin = 0.267890750412286 | erot = 0.428779149459046 | epot = -15.3215736422117 | etot = -14.6249037423403 +263000 ekin = 0.281915541777785 | erot = 0.435493571930371 | epot = -15.3423128561102 | etot = -14.6249037424021 +264000 ekin = 0.294748319449044 | erot = 0.441622773940652 | epot = -15.3612748358547 | etot = -14.624903742465 +265000 ekin = 0.305757851305137 | erot = 0.446947232466447 | epot = -15.3776088262971 | etot = -14.6249037425255 +266000 ekin = 0.314361275702132 | erot = 0.451257984268096 | epot = -15.3905230025497 | etot = -14.6249037425794 +267000 ekin = 0.320075758813841 | erot = 0.454368036195507 | epot = -15.3993475376314 | etot = -14.624903742622 +268000 ekin = 0.322573111285627 | erot = 0.456125517716869 | epot = -15.403602371651 | etot = -14.6249037426485 +269000 ekin = 0.321728949456794 | erot = 0.456427019949868 | epot = -15.403059712062 | etot = -14.6249037426553 +270000 ekin = 0.31765519820333 | erot = 0.45522869606994 | epot = -15.3977876369143 | etot = -14.624903742641 +271000 ekin = 0.310703151367432 | erot = 0.452552178355822 | epot = -15.3881590723309 | etot = -14.6249037426077 +272000 ekin = 0.301426233536413 | erot = 0.448482664562071 | epot = -15.3748126406594 | etot = -14.6249037425609 +273000 ekin = 0.290499502093209 | erot = 0.443158007811074 | epot = -15.3585612524138 | etot = -14.6249037425095 +274000 ekin = 0.278606962226069 | erot = 0.436750209657617 | epot = -15.3402609143468 | etot = -14.6249037424631 +275000 ekin = 0.26632348034077 | erot = 0.429443553158618 | epot = -15.3206707759287 | etot = -14.6249037424293 +276000 ekin = 0.254026977158081 | erot = 0.421415402004818 | epot = -15.3003461215739 | etot = -14.624903742411 +277000 ekin = 0.241871064453538 | erot = 0.412825312322111 | epot = -15.2796001191811 | etot = -14.6249037424054 +278000 ekin = 0.229828041579721 | erot = 0.403815416629946 | epot = -15.2585472006151 | etot = -14.6249037424054 +279000 ekin = 0.217786141146189 | erot = 0.394521119096963 | epot = -15.2372110026452 | etot = -14.624903742402 +280000 ekin = 0.205666064593732 | erot = 0.38508770303191 | epot = -15.2156575100133 | etot = -14.6249037423876 +281000 ekin = 0.19351860427424 | erot = 0.375686870762611 | epot = -15.194109217395 | etot = -14.6249037423581 +282000 ekin = 0.181576720747694 | erot = 0.366527860021383 | epot = -15.1730083230829 | etot = -14.6249037423139 +283000 ekin = 0.170254050626048 | erot = 0.357859944223912 | epot = -15.1530177371086 | etot = -14.6249037422586 +284000 ekin = 0.16009863107041 | erot = 0.349965713705531 | epot = -15.1349680869742 | etot = -14.6249037421982 +285000 ekin = 0.151720356670754 | erot = 0.343146625519695 | epot = -15.1197707243297 | etot = -14.6249037421393 +286000 ekin = 0.145712559183906 | erot = 0.337703485420487 | epot = -15.1083197866921 | etot = -14.6249037420877 +287000 ekin = 0.142584250545045 | erot = 0.33391483609244 | epot = -15.1014028286853 | etot = -14.6249037420479 +288000 ekin = 0.14271294134083 | erot = 0.33201595204223 | epot = -15.0996326354053 | etot = -14.6249037420222 +289000 ekin = 0.146320998448773 | erot = 0.332180585089635 | epot = -15.1034053255502 | etot = -14.6249037420118 +290000 ekin = 0.153472816921521 | erot = 0.334506983378674 | epot = -15.1128835423164 | etot = -14.6249037420162 +291000 ekin = 0.16408646566307 | erot = 0.339009144348004 | epot = -15.1279993520452 | etot = -14.6249037420341 +292000 ekin = 0.177952173600894 | erot = 0.345613807734655 | epot = -15.1484697233998 | etot = -14.6249037420642 +293000 ekin = 0.194750859969321 | erot = 0.354163344443058 | epot = -15.1738179465174 | etot = -14.624903742105 +294000 ekin = 0.214068309159694 | erot = 0.364424408222029 | epot = -15.2033964595369 | etot = -14.6249037421551 +295000 ekin = 0.23540371040359 | erot = 0.376101928511103 | epot = -15.2364093811279 | etot = -14.6249037422133 +296000 ekin = 0.258174229753498 | erot = 0.388857685536646 | epot = -15.2719356575678 | etot = -14.6249037422776 +297000 ekin = 0.281719360135706 | erot = 0.402332315571764 | epot = -15.3089554180538 | etot = -14.6249037423463 +298000 ekin = 0.305309684523697 | erot = 0.416169191335652 | epot = -15.3463826182759 | etot = -14.6249037424165 +299000 ekin = 0.328164426016654 | erot = 0.430038291827268 | epot = -15.3831064603292 | etot = -14.6249037424853 +300000 ekin = 0.349480947255048 | erot = 0.443657997414315 | epot = -15.4180426872181 | etot = -14.6249037425488 +301000 ekin = 0.368477349759193 | erot = 0.456812763608568 | epot = -15.4501938559701 | etot = -14.6249037426023 +302000 ekin = 0.384446573101124 | erot = 0.469364841860938 | epot = -15.4787151576043 | etot = -14.6249037426422 +303000 ekin = 0.396817065634558 | erot = 0.481258609604811 | epot = -15.5029794179039 | etot = -14.6249037426646 +304000 ekin = 0.405211709647007 | erot = 0.492516637287636 | epot = -15.5226320896017 | etot = -14.624903742667 +305000 ekin = 0.409494186865868 | erot = 0.503227368870062 | epot = -15.5376252983853 | etot = -14.6249037426493 +306000 ekin = 0.409791521882642 | erot = 0.513525227982917 | epot = -15.5482204924792 | etot = -14.6249037426137 +307000 ekin = 0.406484029567507 | erot = 0.523565033268454 | epot = -15.5549528054007 | etot = -14.6249037425647 +308000 ekin = 0.400159443093576 | erot = 0.533493670193517 | epot = -15.5585568557963 | etot = -14.6249037425092 +309000 ekin = 0.391535685673409 | erot = 0.543422788904487 | epot = -15.5598622170328 | etot = -14.6249037424549 +310000 ekin = 0.381364662749467 | erot = 0.553406603763533 | epot = -15.559675008922 | etot = -14.624903742409 +311000 ekin = 0.370335174700701 | erot = 0.563428434509133 | epot = -15.5586673515868 | etot = -14.624903742377 +312000 ekin = 0.358994462073939 | erot = 0.573398378860855 | epot = -15.5572965832959 | etot = -14.6249037423611 +313000 ekin = 0.347704062021925 | erot = 0.583162598674903 | epot = -15.5557704030573 | etot = -14.6249037423605 +314000 ekin = 0.33663740290675 | erot = 0.592522528333923 | epot = -15.5540636736116 | etot = -14.6249037423709 +315000 ekin = 0.325816357219143 | erot = 0.601260411441213 | epot = -15.5519805110473 | etot = -14.6249037423869 +316000 ekin = 0.31517501281672 | erot = 0.60916645196768 | epot = -15.5492452071863 | etot = -14.6249037424019 +317000 ekin = 0.304633856553889 | erot = 0.616062831072119 | epot = -15.5456004300365 | etot = -14.6249037424105 +318000 ekin = 0.294167456686821 | erot = 0.621820866636781 | epot = -15.5408920657325 | etot = -14.6249037424089 +319000 ekin = 0.283852816310689 | erot = 0.626369338624031 | epot = -15.5351258973307 | etot = -14.6249037423959 +320000 ekin = 0.273891844373646 | erot = 0.62969394858388 | epot = -15.5284895353295 | etot = -14.624903742372 +321000 ekin = 0.264607615830763 | erot = 0.631829520445007 | epot = -15.5213408786157 | etot = -14.6249037423399 +322000 ekin = 0.256418665980724 | erot = 0.632847556381818 | epot = -15.5141699646656 | etot = -14.6249037423031 +323000 ekin = 0.249797892887888 | erot = 0.632842055921319 | epot = -15.5075436910747 | etot = -14.6249037422655 +324000 ekin = 0.245223011939643 | erot = 0.631916211662829 | epot = -15.5020429658332 | etot = -14.6249037422308 +325000 ekin = 0.243124676660885 | erot = 0.630171930979599 | epot = -15.4982003498433 | etot = -14.6249037422029 +326000 ekin = 0.243837159968202 | erot = 0.62770331019607 | epot = -15.4964442123487 | etot = -14.6249037421844 +327000 ekin = 0.247555458534598 | erot = 0.624594349329564 | epot = -15.4970535500418 | etot = -14.6249037421777 +328000 ekin = 0.254302069317208 | erot = 0.620920422826662 | epot = -15.5001262343276 | etot = -14.6249037421837 +329000 ekin = 0.263906382978448 | erot = 0.616752378549749 | epot = -15.5055625037309 | etot = -14.6249037422027 +330000 ekin = 0.275999298196581 | erot = 0.612161709808553 | epot = -15.513064750239 | etot = -14.6249037422339 +331000 ekin = 0.290024872454518 | erot = 0.6072251384784 | epot = -15.5221537532081 | etot = -14.6249037422752 +332000 ekin = 0.305269328205317 | erot = 0.602027230533175 | epot = -15.5322003010622 | etot = -14.6249037423237 +333000 ekin = 0.32090561137506 | erot = 0.59666030333851 | epot = -15.5424696570894 | etot = -14.6249037423759 +334000 ekin = 0.336049438962957 | erot = 0.59122171045733 | epot = -15.5521748918481 | etot = -14.6249037424278 +335000 ekin = 0.349821102707528 | erot = 0.585809355783074 | epot = -15.5605342009664 | etot = -14.6249037424758 +336000 ekin = 0.361406827299004 | erot = 0.580516763971273 | epot = -15.5668273337865 | etot = -14.6249037425162 +337000 ekin = 0.370114335989199 | erot = 0.575429096256477 | epot = -15.570447174792 | etot = -14.6249037425463 +338000 ekin = 0.375418963131835 | erot = 0.570621177508979 | epot = -15.5709438832047 | etot = -14.6249037425639 +339000 ekin = 0.376998306684161 | erot = 0.566157982091391 | epot = -15.5680600313428 | etot = -14.6249037425673 +340000 ekin = 0.374754278532076 | erot = 0.562097189039027 | epot = -15.561755210127 | etot = -14.6249037425559 +341000 ekin = 0.368821588409674 | erot = 0.558493134368603 | epot = -15.5522184653082 | etot = -14.6249037425299 +342000 ekin = 0.359561251230654 | erot = 0.555400700218385 | epot = -15.5398656939398 | etot = -14.6249037424907 +343000 ekin = 0.347537853254552 | erot = 0.552877785918206 | epot = -15.5253193816135 | etot = -14.6249037424408 +344000 ekin = 0.333480374963866 | erot = 0.5509852684009 | epot = -15.5093693857484 | etot = -14.6249037423837 +345000 ekin = 0.318228359784356 | erot = 0.549783918348281 | epot = -15.4929160204566 | etot = -14.6249037423239 +346000 ekin = 0.302667555547469 | erot = 0.549328430110417 | epot = -15.4768997279243 | etot = -14.6249037422664 +347000 ekin = 0.28766105744341 | erot = 0.549659363310447 | epot = -15.4622241629696 | etot = -14.6249037422157 +348000 ekin = 0.273982878354205 | erot = 0.550794243902763 | epot = -15.4496808644331 | etot = -14.6249037421761 +349000 ekin = 0.262260631617843 | erot = 0.552719272009514 | epot = -15.439883645778 | etot = -14.6249037421507 +350000 ekin = 0.252932884528192 | erot = 0.555383042233133 | epot = -15.4332196689026 | etot = -14.6249037421413 +351000 ekin = 0.246225113234617 | erot = 0.55869341876511 | epot = -15.4298222741477 | etot = -14.624903742148 +352000 ekin = 0.242146418558379 | erot = 0.562518344425243 | epot = -15.4295685051533 | etot = -14.6249037421697 +353000 ekin = 0.240507191582831 | erot = 0.566690733134613 | epot = -15.4321016669209 | etot = -14.6249037422035 +354000 ekin = 0.240955911174275 | erot = 0.571016874087082 | epot = -15.4368765275071 | etot = -14.6249037422458 +355000 ekin = 0.243030568944454 | erot = 0.575286990707861 | epot = -15.4432213019444 | etot = -14.624903742292 +356000 ekin = 0.246218336341954 | erot = 0.579286102670435 | epot = -15.4504081813504 | etot = -14.6249037423381 +357000 ekin = 0.250015504867581 | erot = 0.58280308408374 | epot = -15.4577223313315 | etot = -14.6249037423802 +358000 ekin = 0.253980003728839 | erot = 0.585636256510467 | epot = -15.4645200026551 | etot = -14.6249037424158 +359000 ekin = 0.257771924238821 | erot = 0.587595069854197 | epot = -15.4702707365363 | etot = -14.6249037424433 +360000 ekin = 0.261178006692924 | erot = 0.588498175296143 | epot = -15.4745799244512 | etot = -14.6249037424621 +361000 ekin = 0.264121303804436 | erot = 0.588169931158563 | epot = -15.4771949774355 | etot = -14.6249037424725 +362000 ekin = 0.26665626894814 | erot = 0.586437607933123 | epot = -15.4779976193568 | etot = -14.6249037424755 +363000 ekin = 0.268947338174106 | erot = 0.583131261384995 | epot = -15.4769823420322 | etot = -14.6249037424731 +364000 ekin = 0.271226723299596 | erot = 0.578087502910441 | epot = -15.4742179686788 | etot = -14.6249037424688 +365000 ekin = 0.273728224388818 | erot = 0.571157191000725 | epot = -15.469789157857 | etot = -14.6249037424674 +366000 ekin = 0.27660157052003 | erot = 0.562216266683608 | epot = -15.4637215796777 | etot = -14.624903742474 +367000 ekin = 0.279824898676208 | erot = 0.551178529879214 | epot = -15.4559071710475 | etot = -14.6249037424921 +368000 ekin = 0.283144751011421 | erot = 0.538009090150606 | epot = -15.446057583683 | etot = -14.624903742521 +369000 ekin = 0.286073979195429 | erot = 0.522737270878628 | epot = -15.43371499263 | etot = -14.6249037425559 +370000 ekin = 0.287962637923178 | erot = 0.50546765170011 | epot = -15.4183340322108 | etot = -14.6249037425875 +371000 ekin = 0.288129562576893 | erot = 0.486387667907303 | epot = -15.3994209730894 | etot = -14.6249037426052 +372000 ekin = 0.286016270828215 | erot = 0.465769998081936 | epot = -15.3766900115109 | etot = -14.6249037426008 +373000 ekin = 0.281314492917267 | erot = 0.443968246943336 | epot = -15.3501864824312 | etot = -14.6249037425706 +374000 ekin = 0.274029637541304 | erot = 0.421405384813941 | epot = -15.3203387648723 | etot = -14.6249037425171 +375000 ekin = 0.264468317323927 | erot = 0.398555847613352 | epot = -15.2879279073837 | etot = -14.6249037424464 +376000 ekin = 0.253165169267974 | erot = 0.375923572596667 | epot = -15.2539924842319 | etot = -14.6249037423673 +377000 ekin = 0.240780733674519 | erot = 0.354018931407049 | epot = -15.2197034073693 | etot = -14.6249037422878 +378000 ekin = 0.228003530692849 | erot = 0.333337224177657 | epot = -15.1862444970844 | etot = -14.6249037422138 +379000 ekin = 0.215478669427367 | erot = 0.314340303318035 | epot = -15.1547227148943 | etot = -14.6249037421489 +380000 ekin = 0.203769466320298 | erot = 0.297441561967809 | epot = -15.1261147703827 | etot = -14.6249037420946 +381000 ekin = 0.193344913038602 | erot = 0.282993579610754 | epot = -15.1012422347007 | etot = -14.6249037420513 +382000 ekin = 0.1845790971167 | erot = 0.271277560103436 | epot = -15.0807603992401 | etot = -14.62490374202 +383000 ekin = 0.177749902922622 | erot = 0.26249431847454 | epot = -15.0651479633984 | etot = -14.6249037420012 +384000 ekin = 0.173031383434508 | erot = 0.256757595375745 | epot = -15.0546927208059 | etot = -14.6249037419956 +385000 ekin = 0.170483112154869 | erot = 0.254091341095724 | epot = -15.049478195254 | etot = -14.6249037420034 +386000 ekin = 0.170046361592442 | erot = 0.254432809989109 | epot = -15.0493829136049 | etot = -14.6249037420233 +387000 ekin = 0.171558026227206 | erot = 0.257642587604648 | epot = -15.0541043558835 | etot = -14.6249037420517 +388000 ekin = 0.174787865439128 | erot = 0.263521131370077 | epot = -15.0632127388927 | etot = -14.6249037420835 +389000 ekin = 0.179494526901848 | erot = 0.271829477565643 | epot = -15.0762277465811 | etot = -14.6249037421136 +390000 ekin = 0.185484901052496 | erot = 0.282310127810724 | epot = -15.0926987710012 | etot = -14.624903742138 +391000 ekin = 0.192654775276086 | erot = 0.294703495236184 | epot = -15.1122620126683 | etot = -14.624903742156 +392000 ekin = 0.200990711955861 | erot = 0.308756153372879 | epot = -15.1346506074993 | etot = -14.6249037421705 +393000 ekin = 0.210524629688573 | erot = 0.324219483681282 | epot = -15.1596478555577 | etot = -14.6249037421878 +394000 ekin = 0.22125039811835 | erot = 0.340840530849664 | epot = -15.1869946711827 | etot = -14.6249037422146 +395000 ekin = 0.233028912153826 | erot = 0.358349828151301 | epot = -15.2162824825616 | etot = -14.6249037422565 +396000 ekin = 0.2455168348482 | erot = 0.376452447324096 | epot = -15.2468730244869 | etot = -14.6249037423146 +397000 ekin = 0.25814964628924 | erot = 0.394827815017667 | epot = -15.2778812036919 | etot = -14.624903742385 +398000 ekin = 0.270192540270399 | erot = 0.4131410333725 | epot = -15.3082373161018 | etot = -14.6249037424589 +399000 ekin = 0.280849396853854 | erot = 0.431064534842813 | epot = -15.3368176742223 | etot = -14.6249037425256 +400000 ekin = 0.289399657315509 | erot = 0.448305349545533 | epot = -15.3626087494363 | etot = -14.6249037425752 +401000 ekin = 0.295323233787914 | erot = 0.464631356382232 | epot = -15.3848583327717 | etot = -14.6249037426015 +402000 ekin = 0.298377750401429 | erot = 0.479890206670972 | epot = -15.4031716996757 | etot = -14.6249037426033 +403000 ekin = 0.298608046776847 | erot = 0.494016844836358 | epot = -15.4175286341982 | etot = -14.624903742585 +404000 ekin = 0.296288720276099 | erot = 0.507028747324982 | epot = -15.4282212101551 | etot = -14.624903742554 +405000 ekin = 0.29181945089068 | erot = 0.519011022290344 | epot = -15.4357342157007 | etot = -14.6249037425197 +406000 ekin = 0.285604695316787 | erot = 0.530095491696252 | epot = -15.440603929503 | etot = -14.62490374249 +407000 ekin = 0.27795179501284 | erot = 0.540438449781457 | epot = -15.4432939872644 | etot = -14.6249037424701 +408000 ekin = 0.269015012492725 | erot = 0.550201084797105 | epot = -15.4441198397503 | etot = -14.6249037424605 +409000 ekin = 0.258799683406998 | erot = 0.559535019811799 | epot = -15.4432384456764 | etot = -14.6249037424576 +410000 ekin = 0.247223943172304 | erot = 0.568573648692186 | epot = -15.4407013343195 | etot = -14.624903742455 +411000 ekin = 0.234219542826644 | erot = 0.577428429926533 | epot = -15.4365517151989 | etot = -14.6249037424457 +412000 ekin = 0.219842320368382 | erot = 0.5861883861288 | epot = -15.4309344489209 | etot = -14.6249037424237 +413000 ekin = 0.204359948374925 | erot = 0.594920843620856 | epot = -15.4241845343826 | etot = -14.6249037423868 +414000 ekin = 0.188290368309528 | erot = 0.603671832826723 | epot = -15.4168659434726 | etot = -14.6249037423363 +415000 ekin = 0.17237708181679 | erot = 0.612465324291743 | epot = -15.4097461483867 | etot = -14.6249037422781 +416000 ekin = 0.157503657630917 | erot = 0.621301324615619 | epot = -15.4037087244673 | etot = -14.6249037422208 +417000 ekin = 0.144565276806003 | erot = 0.630153567596961 | epot = -15.3996225865765 | etot = -14.6249037421735 +418000 ekin = 0.134326161306162 | erot = 0.638967960411851 | epot = -15.3981978638625 | etot = -14.6249037421445 +419000 ekin = 0.127295713866961 | erot = 0.647663024756136 | epot = -15.3998624807615 | etot = -14.6249037421384 +420000 ekin = 0.123652074078926 | erot = 0.656133267678405 | epot = -15.404689083913 | etot = -14.6249037421557 +421000 ekin = 0.123230332545423 | erot = 0.664256043547052 | epot = -15.4123901182846 | etot = -14.6249037421921 +422000 ekin = 0.125576493084645 | erot = 0.671901405101299 | epot = -15.4223816404261 | etot = -14.6249037422401 +423000 ekin = 0.130051930466291 | erot = 0.678943694027994 | epot = -15.4338993667851 | etot = -14.6249037422908 +424000 ekin = 0.135961143238941 | erot = 0.68527308622734 | epot = -15.4461379718019 | etot = -14.6249037423356 +425000 ekin = 0.142671659965653 | erot = 0.690804983811737 | epot = -15.4583803861463 | etot = -14.6249037423689 +426000 ekin = 0.149699767318955 | erot = 0.69548556134855 | epot = -15.4700890710557 | etot = -14.6249037423882 +427000 ekin = 0.156747049208564 | erot = 0.699292628464386 | epot = -15.4809434200676 | etot = -14.6249037423947 +428000 ekin = 0.163686553654653 | erot = 0.702231990285693 | epot = -15.4908222863327 | etot = -14.6249037423924 +429000 ekin = 0.170509683514881 | erot = 0.704330315301697 | epot = -15.4997437412031 | etot = -14.6249037423865 +430000 ekin = 0.177252892951705 | erot = 0.705626025883602 | epot = -15.5077826612176 | etot = -14.6249037423823 +431000 ekin = 0.183925691222895 | erot = 0.706159951516283 | epot = -15.5149893851227 | etot = -14.6249037423835 +432000 ekin = 0.19045785108011 | erot = 0.705966883793978 | epot = -15.5213284772661 | etot = -14.624903742392 +433000 ekin = 0.196676887389506 | erot = 0.705069371776843 | epot = -15.5266500015735 | etot = -14.6249037424072 +434000 ekin = 0.202317433899842 | erot = 0.703474477741428 | epot = -15.5306956540681 | etot = -14.6249037424269 +435000 ekin = 0.207056046506956 | erot = 0.701173837003811 | epot = -15.5331336259585 | etot = -14.6249037424477 +436000 ekin = 0.210560164857125 | erot = 0.698146912242933 | epot = -15.5336108195661 | etot = -14.6249037424661 +437000 ekin = 0.212539330538931 | erot = 0.694366864819831 | epot = -15.5318099378377 | etot = -14.624903742479 +438000 ekin = 0.212789433625871 | erot = 0.689808070113593 | epot = -15.5275012462235 | etot = -14.624903742484 +439000 ekin = 0.211224885327214 | erot = 0.684454087056214 | epot = -15.5205827148631 | etot = -14.6249037424797 +440000 ekin = 0.207897417438809 | erot = 0.678304934040255 | epot = -15.5111060939441 | etot = -14.624903742465 +441000 ekin = 0.203002684917561 | erot = 0.671382822496918 | epot = -15.4992892498548 | etot = -14.6249037424403 +442000 ekin = 0.196876783893415 | erot = 0.66373594678721 | epot = -15.4855164730867 | etot = -14.6249037424061 +443000 ekin = 0.189984458135294 | erot = 0.655440346227568 | epot = -15.4703285467262 | etot = -14.6249037423634 +444000 ekin = 0.182899715135625 | erot = 0.646600090308741 | epot = -15.4544035477581 | etot = -14.6249037423138 +445000 ekin = 0.176278659807151 | erot = 0.637346059016373 | epot = -15.4385284610832 | etot = -14.6249037422597 +446000 ekin = 0.170824489262207 | erot = 0.627833490901199 | epot = -15.4235617223673 | etot = -14.6249037422039 +447000 ekin = 0.16724611578148 | erot = 0.618238375507256 | epot = -15.4103882334382 | etot = -14.6249037421495 +448000 ekin = 0.166214016011086 | erot = 0.608752709243579 | epot = -15.3998704673542 | etot = -14.6249037420995 +449000 ekin = 0.1683180025474 | erot = 0.599578546514547 | epot = -15.3928002911186 | etot = -14.6249037420567 +450000 ekin = 0.174030350885976 | erot = 0.590920601688637 | epot = -15.3898546945984 | etot = -14.6249037420238 +451000 ekin = 0.183674309612486 | erot = 0.582976972209394 | epot = -15.3915550238252 | etot = -14.6249037420033 +452000 ekin = 0.197394458885248 | erot = 0.575927582956616 | epot = -15.39822578384 | etot = -14.6249037419981 +453000 ekin = 0.215124290963754 | erot = 0.569920414705972 | epot = -15.4099484476811 | etot = -14.6249037420114 +454000 ekin = 0.236549344238332 | erot = 0.565056494271021 | epot = -15.4265095805559 | etot = -14.6249037420465 +455000 ekin = 0.261070666492934 | erot = 0.561375729612865 | epot = -15.4473501382115 | etot = -14.6249037421057 +456000 ekin = 0.287780783019101 | erot = 0.558846520705115 | epot = -15.4715310459133 | etot = -14.6249037421891 +457000 ekin = 0.315469350479039 | erot = 0.557362227354604 | epot = -15.4977353201268 | etot = -14.6249037422931 +458000 ekin = 0.342675461161211 | erot = 0.556746783054113 | epot = -15.5243259866255 | etot = -14.6249037424101 +459000 ekin = 0.367796771324328 | erot = 0.556770049266128 | epot = -15.5494705631189 | etot = -14.6249037425284 +460000 ekin = 0.3892528364295 | erot = 0.557171234683844 | epot = -15.5713278137471 | etot = -14.6249037426338 +461000 ekin = 0.405683830372718 | erot = 0.557686417732241 | epot = -15.5882739908163 | etot = -14.6249037427113 +462000 ekin = 0.416150509763905 | erot = 0.558074591842708 | epot = -15.5991288443566 | etot = -14.6249037427499 +463000 ekin = 0.420292029665246 | erot = 0.558136338549459 | epot = -15.6033321109587 | etot = -14.624903742744 +464000 ekin = 0.418399545178514 | erot = 0.557720582601952 | epot = -15.6010238704768 | etot = -14.6249037426963 +465000 ekin = 0.411377435968826 | erot = 0.55671776612672 | epot = -15.5929989447132 | etot = -14.6249037426177 +466000 ekin = 0.400588481170777 | erot = 0.555041504869193 | epot = -15.5805337285653 | etot = -14.6249037425253 +467000 ekin = 0.387608315925912 | erot = 0.552604267015981 | epot = -15.5651163253807 | etot = -14.6249037424389 +468000 ekin = 0.373939506071419 | erot = 0.549294716065778 | epot = -15.5481379645134 | etot = -14.6249037423762 +469000 ekin = 0.360748545285941 | erot = 0.544964338611031 | epot = -15.5306166262458 | etot = -14.6249037423488 +470000 ekin = 0.348685397522481 | erot = 0.539428754142283 | epot = -15.5130178940239 | etot = -14.6249037423591 +471000 ekin = 0.33782542530965 | erot = 0.53248528288589 | epot = -15.495214450596 | etot = -14.6249037424005 +472000 ekin = 0.327743216876187 | erot = 0.523944004295118 | epot = -15.4765909636299 | etot = -14.6249037424586 +473000 ekin = 0.317695625905249 | erot = 0.513665869846711 | epot = -15.4562652382675 | etot = -14.6249037425155 +474000 ekin = 0.306866206292903 | erot = 0.501599410558902 | epot = -15.4333693594053 | etot = -14.6249037425535 +475000 ekin = 0.294611572516014 | erot = 0.487807694339925 | epot = -15.4073230094157 | etot = -14.6249037425598 +476000 ekin = 0.280654133645735 | erot = 0.472479343853221 | epot = -15.3780372200274 | etot = -14.6249037425284 +477000 ekin = 0.265182667318346 | erot = 0.455920989277164 | epot = -15.3460073990571 | etot = -14.6249037424615 +478000 ekin = 0.248846579355896 | erot = 0.438532535944716 | epot = -15.3122828576688 | etot = -14.6249037423682 +479000 ekin = 0.232654569020801 | erot = 0.420770062233786 | epot = -15.2783283735167 | etot = -14.6249037422621 +480000 ekin = 0.217807844646274 | erot = 0.403103245642895 | epot = -15.2458148324472 | etot = -14.624903742158 +481000 ekin = 0.205508255202274 | erot = 0.385974572360121 | epot = -15.2163865696318 | etot = -14.6249037420694 +482000 ekin = 0.196781566941766 | erot = 0.36976631024765 | epot = -15.1914516191951 | etot = -14.6249037420057 +483000 ekin = 0.19234694356787 | erot = 0.354778814406374 | epot = -15.1720294999463 | etot = -14.6249037419721 +484000 ekin = 0.192548846646396 | erot = 0.341220938396507 | epot = -15.1586735270111 | etot = -14.6249037419682 +485000 ekin = 0.197351634264796 | erot = 0.329210924265182 | epot = -15.1514663005207 | etot = -14.6249037419907 +486000 ekin = 0.206384571112674 | erot = 0.318784712513058 | epot = -15.1500730256597 | etot = -14.624903742034 +487000 ekin = 0.219018661981128 | erot = 0.309908337315953 | epot = -15.1538307413883 | etot = -14.6249037420912 +488000 ekin = 0.234457053485615 | erot = 0.302491737711597 | epot = -15.1618525333532 | etot = -14.6249037421559 +489000 ekin = 0.251825722282228 | erot = 0.296402451840807 | epot = -15.1731319163449 | etot = -14.6249037422219 +490000 ekin = 0.270257579252373 | erot = 0.291478772534408 | epot = -15.1866400940707 | etot = -14.6249037422839 +491000 ekin = 0.288968023940477 | erot = 0.287542686829702 | epot = -15.2014144531066 | etot = -14.6249037423364 +492000 ekin = 0.307321746939982 | erot = 0.28441316533236 | epot = -15.2166386546473 | etot = -14.624903742375 +493000 ekin = 0.32488919226749 | erot = 0.281920128741024 | epot = -15.2317130634052 | etot = -14.6249037423967 +494000 ekin = 0.341487883386483 | erot = 0.279918789013753 | epot = -15.2463104147992 | etot = -14.624903742399 +495000 ekin = 0.35720080106069 | erot = 0.278303167954071 | epot = -15.2604077113969 | etot = -14.6249037423821 +496000 ekin = 0.372363075866133 | erot = 0.277016625443694 | epot = -15.274283443659 | etot = -14.6249037423491 +497000 ekin = 0.387510424729673 | erot = 0.276056483801325 | epot = -15.288470650837 | etot = -14.624903742306 +498000 ekin = 0.403287744735438 | erot = 0.275469725413168 | epot = -15.3036612124104 | etot = -14.6249037422618 +499000 ekin = 0.42032292393259 | erot = 0.275337682298044 | epot = -15.320564348458 | etot = -14.6249037422274 +500000 ekin = 0.43907820686993 | erot = 0.275749832423184 | epot = -15.3397317815074 | etot = -14.6249037422143 +501000 ekin = 0.459699055393576 | erot = 0.27677002458897 | epot = -15.3613728222153 | etot = -14.6249037422327 +502000 ekin = 0.481887975238202 | erot = 0.278401857022776 | epot = -15.3851935745495 | etot = -14.6249037422885 +503000 ekin = 0.504836001700849 | erot = 0.28056227342693 | epot = -15.410302017509 | etot = -14.6249037423813 +504000 ekin = 0.527242963721984 | erot = 0.283072520273731 | epot = -15.4352192264977 | etot = -14.624903742502 +505000 ekin = 0.547444055756082 | erot = 0.285672032586838 | epot = -15.458019830977 | etot = -14.6249037426341 +506000 ekin = 0.563636138784674 | erot = 0.288055811209927 | epot = -15.47659569275 | etot = -14.6249037427554 +507000 ekin = 0.574166796919909 | erot = 0.289928574131153 | epot = -15.4889991138946 | etot = -14.6249037428436 +508000 ekin = 0.577825151301095 | erot = 0.29106332686132 | epot = -15.4937922210437 | etot = -14.6249037428812 +509000 ekin = 0.574066827021787 | erot = 0.291350176078735 | epot = -15.4903207459605 | etot = -14.6249037428599 +510000 ekin = 0.563118031118052 | erot = 0.290823209378379 | epot = -15.478844983279 | etot = -14.6249037427826 +511000 ekin = 0.545937816053849 | erot = 0.289659846600108 | epot = -15.4605014053159 | etot = -14.624903742662 +512000 ekin = 0.524051924661522 | erot = 0.288153919329358 | epot = -15.4371095865082 | etot = -14.6249037425174 +513000 ekin = 0.49930007419802 | erot = 0.286670443869403 | epot = -15.4108742604374 | etot = -14.6249037423699 +514000 ekin = 0.473556830410389 | erot = 0.285593013544029 | epot = -15.3840535861934 | etot = -14.624903742239 +515000 ekin = 0.448481344234872 | erot = 0.285274677057468 | epot = -15.3586597634305 | etot = -14.6249037421382 +516000 ekin = 0.425336124988155 | erot = 0.286000471485139 | epot = -15.3362403385481 | etot = -14.6249037420748 +517000 ekin = 0.404895133580943 | erot = 0.2879658116616 | epot = -15.3177646872915 | etot = -14.6249037420489 +518000 ekin = 0.38744137195972 | erot = 0.291271247088022 | epot = -15.303616361103 | etot = -14.6249037420552 +519000 ekin = 0.372839035852851 | erot = 0.295931281214127 | epot = -15.2936740591517 | etot = -14.6249037420847 +520000 ekin = 0.360656186943069 | erot = 0.301893194868317 | epot = -15.2874531239377 | etot = -14.6249037421263 +521000 ekin = 0.350310207443456 | erot = 0.30906098360489 | epot = -15.284274933218 | etot = -14.6249037421697 +522000 ekin = 0.341208800539667 | erot = 0.3173194084493 | epot = -15.2834319511953 | etot = -14.6249037422063 +523000 ekin = 0.332862997936835 | erot = 0.326553653087588 | epot = -15.284320393256 | etot = -14.6249037422315 +524000 ekin = 0.324955020060083 | erot = 0.336661144000867 | epot = -15.2865199063051 | etot = -14.6249037422441 +525000 ekin = 0.317352570821523 | erot = 0.347553686772997 | epot = -15.2898099998415 | etot = -14.624903742247 +526000 ekin = 0.310071537936527 | erot = 0.359150063852877 | epot = -15.2941253440357 | etot = -14.6249037422463 +527000 ekin = 0.30319969763022 | erot = 0.371361343285068 | epot = -15.2994647831647 | etot = -14.6249037422494 +528000 ekin = 0.296802852838113 | erot = 0.38407297047912 | epot = -15.3057795655799 | etot = -14.6249037422627 +529000 ekin = 0.290839689447243 | erot = 0.397128838352394 | epot = -15.31287227009 | etot = -14.6249037422904 +530000 ekin = 0.285110822260533 | erot = 0.410322608856898 | epot = -15.3203371734496 | etot = -14.6249037423322 +531000 ekin = 0.279260366287321 | erot = 0.423400398731777 | epot = -15.3275645074024 | etot = -14.6249037423833 +532000 ekin = 0.2728357059054 | erot = 0.436076588369062 | epot = -15.3338160367096 | etot = -14.6249037424351 +533000 ekin = 0.265395406955423 | erot = 0.448061330488706 | epot = -15.3383604799205 | etot = -14.6249037424763 +534000 ekin = 0.25664035180014 | erot = 0.45909504502717 | epot = -15.3406391393241 | etot = -14.6249037424968 +535000 ekin = 0.24653363369425 | erot = 0.468982742180589 | epot = -15.3404201183648 | etot = -14.62490374249 +536000 ekin = 0.235373881374767 | erot = 0.477620282696299 | epot = -15.3378979065254 | etot = -14.6249037424543 +537000 ekin = 0.223795203401825 | erot = 0.485006039595742 | epot = -15.3337049853926 | etot = -14.624903742395 +538000 ekin = 0.212682661997717 | erot = 0.491234540507922 | epot = -15.32882094483 | etot = -14.6249037423243 +539000 ekin = 0.203011536568094 | erot = 0.496472671628212 | epot = -15.324387950454 | etot = -14.6249037422577 +540000 ekin = 0.195638496925756 | erot = 0.500922912276288 | epot = -15.3214651514142 | etot = -14.6249037422122 +541000 ekin = 0.191090437373868 | erot = 0.504781043299473 | epot = -15.3207752228743 | etot = -14.624903742201 +542000 ekin = 0.189407567632351 | erot = 0.508197267609666 | epot = -15.3225085774711 | etot = -14.6249037422291 +543000 ekin = 0.190094034780963 | erot = 0.511249275631094 | epot = -15.3262470527038 | etot = -14.6249037422917 +544000 ekin = 0.192205662500001 | erot = 0.513933300996131 | epot = -15.3310427058706 | etot = -14.6249037423745 +545000 ekin = 0.194562943958398 | erot = 0.516174993404786 | epot = -15.3356416798198 | etot = -14.6249037424566 +546000 ekin = 0.196033343259865 | erot = 0.517857026727595 | epot = -15.3387941125054 | etot = -14.624903742518 +547000 ekin = 0.195801439086576 | erot = 0.518856237019659 | epot = -15.3395614186507 | etot = -14.6249037425445 +548000 ekin = 0.193552178457624 | erot = 0.519081068513043 | epot = -15.3375369895016 | etot = -14.6249037425309 +549000 ekin = 0.189527872077782 | erot = 0.518500763845595 | epot = -15.3329323784042 | etot = -14.6249037424808 +550000 ekin = 0.18446469719282 | erot = 0.517160608016848 | epot = -15.326529047614 | etot = -14.6249037424043 +551000 ekin = 0.17944751961377 | erot = 0.515181377053922 | epot = -15.3195326389815 | etot = -14.6249037423138 +552000 ekin = 0.175731062295071 | erot = 0.512744588095586 | epot = -15.3133793926126 | etot = -14.6249037422219 +553000 ekin = 0.174564310046339 | erot = 0.510067400325356 | epot = -15.3095354525118 | etot = -14.6249037421401 +554000 ekin = 0.177036897101121 | erot = 0.507372062614127 | epot = -15.309312701793 | etot = -14.6249037420777 +555000 ekin = 0.183953653121541 | erot = 0.50485506124058 | epot = -15.3137124564044 | etot = -14.6249037420423 +556000 ekin = 0.195740677804154 | erot = 0.502660902828886 | epot = -15.3233053226714 | etot = -14.6249037420384 +557000 ekin = 0.212389174813395 | erot = 0.500864749566249 | epot = -15.3381576664467 | etot = -14.6249037420671 +558000 ekin = 0.233445020972978 | erot = 0.499466731744177 | epot = -15.3578154948427 | etot = -14.6249037421256 +559000 ekin = 0.258048678278145 | erot = 0.498398734229532 | epot = -15.381351154715 | etot = -14.6249037422073 +560000 ekin = 0.285022157939727 | erot = 0.497541950864641 | epot = -15.4074678511075 | etot = -14.6249037423031 +561000 ekin = 0.312990622171893 | erot = 0.496751658908829 | epot = -15.4346460234834 | etot = -14.6249037424027 +562000 ekin = 0.340519848730057 | erot = 0.495884310852853 | epot = -15.461307902079 | etot = -14.6249037424961 +563000 ekin = 0.366249237356341 | erot = 0.494821962715706 | epot = -15.4859749426471 | etot = -14.6249037425751 +564000 ekin = 0.389003340228864 | erot = 0.493490109026347 | epot = -15.5073971918896 | etot = -14.6249037426344 +565000 ekin = 0.407871381975787 | erot = 0.491866632343088 | epot = -15.5246417569901 | etot = -14.6249037426712 +566000 ekin = 0.422251605413063 | erot = 0.489981232303539 | epot = -15.537136580402 | etot = -14.6249037426854 +567000 ekin = 0.431863045464991 | erot = 0.487906470955931 | epot = -15.5446732590994 | etot = -14.6249037426785 +568000 ekin = 0.436733840918529 | erot = 0.485743252286281 | epot = -15.5473808358582 | etot = -14.6249037426534 +569000 ekin = 0.437172173179269 | erot = 0.483603786385196 | epot = -15.5456797021777 | etot = -14.6249037426133 +570000 ekin = 0.43372713864672 | erot = 0.48159597879343 | epot = -15.5402268600018 | etot = -14.6249037425617 +571000 ekin = 0.42714180814445 | erot = 0.479812578148079 | epot = -15.5318581287948 | etot = -14.6249037425023 +572000 ekin = 0.418294466662065 | erot = 0.478326721683348 | epot = -15.5215249307851 | etot = -14.6249037424397 +573000 ekin = 0.408121101336508 | erot = 0.477193277919927 | epot = -15.5102181216365 | etot = -14.6249037423801 +574000 ekin = 0.397514818218918 | erot = 0.476453234966625 | epot = -15.4988717955165 | etot = -14.624903742331 +575000 ekin = 0.387207144490505 | erot = 0.476137354469736 | epot = -15.4882482412605 | etot = -14.6249037423002 +576000 ekin = 0.377649119218454 | erot = 0.476266044932873 | epot = -15.4788189064457 | etot = -14.6249037422944 +577000 ekin = 0.368920817133122 | erot = 0.476844730976094 | epot = -15.4706692904255 | etot = -14.6249037423163 +578000 ekin = 0.360700785231361 | erot = 0.47785688313413 | epot = -15.4634614107286 | etot = -14.6249037423631 +579000 ekin = 0.352319179858645 | erot = 0.479258927576455 | epot = -15.4564818498607 | etot = -14.6249037424256 +580000 ekin = 0.342901425190256 | erot = 0.480981430412058 | epot = -15.4487865980916 | etot = -14.6249037424893 +581000 ekin = 0.331586894252413 | erot = 0.482939076923234 | epot = -15.4394297137118 | etot = -14.6249037425361 +582000 ekin = 0.317784488003658 | erot = 0.485048781538909 | epot = -15.427737012092 | etot = -14.6249037425495 +583000 ekin = 0.301409490235786 | erot = 0.487252029394123 | epot = -15.4135652621474 | etot = -14.6249037425175 +584000 ekin = 0.283039202393456 | erot = 0.489535511255409 | epot = -15.3974784560865 | etot = -14.6249037424376 +585000 ekin = 0.263933313486932 | erot = 0.491944128119358 | epot = -15.3807811839248 | etot = -14.6249037423185 +586000 ekin = 0.245890887800014 | erot = 0.494582820570716 | epot = -15.36537745055 | etot = -14.6249037421793 +587000 ekin = 0.230956405619767 | erot = 0.497607010278002 | epot = -15.3534671579441 | etot = -14.6249037420464 +588000 ekin = 0.221033841917334 | erot = 0.501205839010304 | epot = -15.3471434228726 | etot = -14.6249037419449 +589000 ekin = 0.217504428503198 | erot = 0.505584588307916 | epot = -15.3479927587054 | etot = -14.6249037418943 +590000 ekin = 0.220953423088802 | erot = 0.510952138425678 | epot = -15.3568093034149 | etot = -14.6249037419004 +591000 ekin = 0.231083134064877 | erot = 0.517515644130037 | epot = -15.3735025201503 | etot = -14.6249037419554 +592000 ekin = 0.246829245753809 | erot = 0.525479282586983 | epot = -15.3972122703829 | etot = -14.6249037420421 +593000 ekin = 0.266628949730648 | erot = 0.535039778666154 | epot = -15.4265724705373 | etot = -14.6249037421405 +594000 ekin = 0.288743434935948 | erot = 0.546371032865159 | epot = -15.4600182100359 | etot = -14.6249037422348 +595000 ekin = 0.311533695301854 | erot = 0.559594229359111 | epot = -15.4960316669784 | etot = -14.6249037423174 +596000 ekin = 0.333624348261494 | erot = 0.574736425374244 | epot = -15.5332645160249 | etot = -14.6249037423892 +597000 ekin = 0.353943370598259 | erot = 0.591686591895167 | epot = -15.5705337049495 | etot = -14.6249037424561 +598000 ekin = 0.371670846224399 | erot = 0.610160828223706 | epot = -15.6067354169733 | etot = -14.6249037425252 +599000 ekin = 0.386151688530232 | erot = 0.629687420924543 | epot = -15.6407428520551 | etot = -14.6249037426004 +600000 ekin = 0.396824670884392 | erot = 0.649618644309618 | epot = -15.6713470578743 | etot = -14.6249037426803 +601000 ekin = 0.403202067553724 | erot = 0.669171693344937 | epot = -15.6972775036568 | etot = -14.6249037427581 +602000 ekin = 0.404908528299605 | erot = 0.687495721385225 | epot = -15.7173079925077 | etot = -14.6249037428229 +603000 ekin = 0.401765041348441 | erot = 0.703757265562351 | epot = -15.7304260497729 | etot = -14.6249037428621 +604000 ekin = 0.393886240081566 | erot = 0.717231476889447 | epot = -15.7360214598369 | etot = -14.6249037428659 +605000 ekin = 0.381750384954784 | erot = 0.727382711583162 | epot = -15.7340368393681 | etot = -14.6249037428302 +606000 ekin = 0.366205114567235 | erot = 0.733917584159895 | epot = -15.725026441486 | etot = -14.6249037427589 +607000 ekin = 0.348389460815329 | erot = 0.736798185090343 | epot = -15.7100913885696 | etot = -14.624903742664 +608000 ekin = 0.329579787369629 | erot = 0.73621262347853 | epot = -15.6906961534103 | etot = -14.6249037425622 +609000 ekin = 0.310994196072014 | erot = 0.732511274794253 | epot = -15.6684092133371 | etot = -14.6249037424709 +610000 ekin = 0.29360483588481 | erot = 0.726125549058504 | epot = -15.644634127347 | etot = -14.6249037424037 +611000 ekin = 0.278004208602607 | erot = 0.717488389874772 | epot = -15.6203963408453 | etot = -14.624903742368 +612000 ekin = 0.264353214553523 | erot = 0.706972008379557 | epot = -15.5962289652967 | etot = -14.6249037423637 +613000 ekin = 0.252415280668682 | erot = 0.694851301360247 | epot = -15.5721703244136 | etot = -14.6249037423847 +614000 ekin = 0.241662201717183 | erot = 0.681294462599197 | epot = -15.5478604067366 | etot = -14.6249037424202 +615000 ekin = 0.231427318529533 | erot = 0.666377599991891 | epot = -15.5227086609789 | etot = -14.6249037424574 +616000 ekin = 0.221078258759054 | erot = 0.650117838828839 | epot = -15.496099840071 | etot = -14.6249037424831 +617000 ekin = 0.21018039046722 | erot = 0.632518274251072 | epot = -15.4676024072045 | etot = -14.6249037424862 +618000 ekin = 0.198621509656023 | erot = 0.613617132100535 | epot = -15.4371423842165 | etot = -14.6249037424599 +619000 ekin = 0.18667044221321 | erot = 0.593532504056809 | epot = -15.405106688674 | etot = -14.624903742404 +620000 ekin = 0.174951539061334 | erot = 0.572493952083576 | epot = -15.3723492334691 | etot = -14.6249037423242 +621000 ekin = 0.164335257151748 | erot = 0.550854196820334 | epot = -15.3400931962044 | etot = -14.6249037422324 +622000 ekin = 0.155768039681223 | erot = 0.529078173717901 | epot = -15.3097499555421 | etot = -14.6249037421429 +623000 ekin = 0.150083571178067 | erot = 0.507711807337581 | epot = -15.2826991205843 | etot = -14.6249037420687 +624000 ekin = 0.147843467415026 | erot = 0.487337070698877 | epot = -15.2600842801327 | etot = -14.6249037420188 +625000 ekin = 0.149245521580685 | erot = 0.468521842126521 | epot = -15.2426711057039 | etot = -14.6249037419967 +626000 ekin = 0.154116108891011 | erot = 0.451772481731706 | epot = -15.230792332623 | etot = -14.6249037420003 +627000 ekin = 0.161979086426243 | erot = 0.437494698740521 | epot = -15.2243775271906 | etot = -14.6249037420239 +628000 ekin = 0.172174902879429 | erot = 0.425965324893993 | epot = -15.2230439698331 | etot = -14.6249037420597 +629000 ekin = 0.183995029152745 | erot = 0.417314987668754 | epot = -15.2262137589225 | etot = -14.624903742101 +630000 ekin = 0.196798066695247 | erot = 0.411519917957055 | epot = -15.2332217267955 | etot = -14.6249037421432 +631000 ekin = 0.210082131922237 | erot = 0.408400457424511 | epot = -15.2433863315318 | etot = -14.6249037421851 +632000 ekin = 0.223500184826661 | erot = 0.407624312389748 | epot = -15.2560282394451 | etot = -14.6249037422287 +633000 ekin = 0.236818662197368 | erot = 0.40871410814115 | epot = -15.2704365126172 | etot = -14.6249037422787 +634000 ekin = 0.249833574953511 | erot = 0.411060882467202 | epot = -15.2857981997609 | etot = -14.6249037423402 +635000 ekin = 0.262270239999869 | erot = 0.413946987960319 | epot = -15.3011209703766 | etot = -14.6249037424164 +636000 ekin = 0.273700147362094 | erot = 0.41658241201687 | epot = -15.3151863018853 | etot = -14.6249037425063 +637000 ekin = 0.283507856899951 | erot = 0.418156955202178 | epot = -15.3265685547055 | etot = -14.6249037426034 +638000 ekin = 0.290930324554581 | erot = 0.417906927432974 | epot = -15.3337409946828 | etot = -14.6249037426952 +639000 ekin = 0.295171730169445 | erot = 0.415189912095163 | epot = -15.3352653850311 | etot = -14.6249037427665 +640000 ekin = 0.295573453214757 | erot = 0.409556450349425 | epot = -15.330033646366 | etot = -14.6249037428018 +641000 ekin = 0.291798784614159 | erot = 0.400805216305592 | epot = -15.3175077437094 | etot = -14.6249037427896 +642000 ekin = 0.283982821763191 | erot = 0.389009767281871 | epot = -15.2978963317709 | etot = -14.6249037427259 +643000 ekin = 0.272803834295014 | erot = 0.374510198235057 | epot = -15.2722177751454 | etot = -14.6249037426153 +644000 ekin = 0.259451287281783 | erot = 0.357870303235152 | epot = -15.242225332988 | etot = -14.6249037424711 +645000 ekin = 0.245490538509252 | erot = 0.339807577758131 | epot = -15.2102018585797 | etot = -14.6249037423123 +646000 ekin = 0.232646751226996 | erot = 0.321107525182603 | epot = -15.1786580185706 | etot = -14.624903742161 +647000 ekin = 0.22254581022401 | erot = 0.302534738054871 | epot = -15.1499842903174 | etot = -14.6249037420385 +648000 ekin = 0.216457466201459 | erot = 0.284752019408104 | epot = -15.1261132275716 | etot = -14.624903741962 +649000 ekin = 0.215087078764693 | erot = 0.268256849270417 | epot = -15.1082476699768 | etot = -14.6249037419417 +650000 ekin = 0.218457489209268 | erot = 0.253342374384922 | epot = -15.0967036055725 | etot = -14.6249037419783 +651000 ekin = 0.225910420497663 | erot = 0.240087663214968 | epot = -15.090901825775 | etot = -14.6249037420623 +652000 ekin = 0.236236377394858 | erot = 0.228379019530766 | epot = -15.0895191391013 | etot = -14.6249037421757 +653000 ekin = 0.247915496412395 | erot = 0.217959688822015 | epot = -15.0907789275287 | etot = -14.6249037422943 +654000 ekin = 0.259425494352476 | erot = 0.208500305716241 | epot = -15.0928295424619 | etot = -14.6249037423932 +655000 ekin = 0.26955455820855 | erot = 0.199677958220202 | epot = -15.0941362588805 | etot = -14.6249037424517 +656000 ekin = 0.277652649609351 | erot = 0.191249336850371 | epot = -15.0938057289177 | etot = -14.624903742458 +657000 ekin = 0.283765747905513 | erot = 0.183104207684416 | epot = -15.0917736980008 | etot = -14.6249037424109 +658000 ekin = 0.288620908153495 | erot = 0.175289536735997 | epot = -15.0888141872111 | etot = -14.6249037423216 +659000 ekin = 0.293459924910638 | erot = 0.168001027405567 | epot = -15.0863646945267 | etot = -14.6249037422105 +660000 ekin = 0.299750121924058 | erot = 0.16154591329551 | epot = -15.0861997773236 | etot = -14.624903742104 +661000 ekin = 0.30882794580118 | erot = 0.15628680849445 | epot = -15.0900184963236 | etot = -14.624903742028 +662000 ekin = 0.321550844182007 | erot = 0.152579955314563 | epot = -15.0990345414996 | etot = -14.624903742003 +663000 ekin = 0.338040404322879 | erot = 0.150721656676574 | epot = -15.1136658030369 | etot = -14.6249037420375 +664000 ekin = 0.357588696379433 | erot = 0.150913925254324 | epot = -15.1334063637592 | etot = -14.6249037421255 +665000 ekin = 0.378766116435926 | erot = 0.153254852725576 | epot = -15.1569247114086 | etot = -14.6249037422471 +666000 ekin = 0.399716130930416 | erot = 0.157752003176736 | epot = -15.1823718764813 | etot = -14.6249037423741 +667000 ekin = 0.418564373573455 | erot = 0.164350192887448 | epot = -15.2078183089391 | etot = -14.6249037424782 +668000 ekin = 0.433827740573898 | erot = 0.172960630436554 | epot = -15.2316921135493 | etot = -14.6249037425388 +669000 ekin = 0.444701001629873 | erot = 0.183478145302767 | epot = -15.2530828894839 | etot = -14.6249037425513 +670000 ekin = 0.451136418416049 | erot = 0.195778468141822 | epot = -15.2718186290842 | etot = -14.6249037425263 +671000 ekin = 0.453701004148981 | erot = 0.209695862328768 | epot = -15.2883006089635 | etot = -14.6249037424857 +672000 ekin = 0.453273827001077 | erot = 0.224990306458558 | epot = -15.3031678759134 | etot = -14.6249037424538 +673000 ekin = 0.450699702661522 | erot = 0.241319095058617 | epot = -15.3169225401686 | etot = -14.6249037424485 +674000 ekin = 0.446523488450417 | erot = 0.258227823778676 | epot = -15.3296550547043 | etot = -14.6249037424752 +675000 ekin = 0.44088962459253 | erot = 0.275170305159689 | epot = -15.3409636722772 | etot = -14.624903742525 +676000 ekin = 0.433624481153454 | erot = 0.291558306506453 | epot = -15.350086530239 | etot = -14.6249037425791 +677000 ekin = 0.424453634856828 | erot = 0.306833290383679 | epot = -15.3561906678562 | etot = -14.6249037426157 +678000 ekin = 0.41326517646593 | erot = 0.320546114279227 | epot = -15.3587150333616 | etot = -14.6249037426165 +679000 ekin = 0.400321537247193 | erot = 0.332428088763687 | epot = -15.3576533685842 | etot = -14.6249037425733 +680000 ekin = 0.386341988793522 | erot = 0.342437977068841 | epot = -15.3536837083529 | etot = -14.6249037424906 +681000 ekin = 0.372417408219175 | erot = 0.350774050474234 | epot = -15.3480952010788 | etot = -14.6249037423854 +682000 ekin = 0.35976964508921 | erot = 0.357847594354926 | epot = -15.342520981727 | etot = -14.6249037422829 +683000 ekin = 0.349419724484302 | erot = 0.364223142873746 | epot = -15.3385466095668 | etot = -14.6249037422088 +684000 ekin = 0.341867426589136 | erot = 0.370539083005818 | epot = -15.3373102517758 | etot = -14.6249037421809 +685000 ekin = 0.336892967752833 | erot = 0.37742728588017 | epot = -15.3392239958362 | etot = -14.6249037422032 +686000 ekin = 0.333560575456658 | erot = 0.385449795148896 | epot = -15.343914112869 | etot = -14.6249037422634 +687000 ekin = 0.330440845244727 | erot = 0.395064019974615 | epot = -15.3504086075565 | etot = -14.6249037423372 +688000 ekin = 0.325996654362847 | erot = 0.406617593545496 | epot = -15.3575179903034 | etot = -14.624903742395 +689000 ekin = 0.319023752377333 | erot = 0.420363991129467 | epot = -15.3642914859188 | etot = -14.624903742412 +690000 ekin = 0.309020969988424 | erot = 0.436483939357874 | epot = -15.3704086517213 | etot = -14.624903742375 +691000 ekin = 0.296388973948975 | erot = 0.455097572739774 | epot = -15.3763902889748 | etot = -14.6249037422861 +692000 ekin = 0.282408410636019 | erot = 0.476257707732204 | epot = -15.3835698605304 | etot = -14.6249037421622 +693000 ekin = 0.269008530851688 | erot = 0.499923033173812 | epot = -15.393835306056 | etot = -14.6249037420305 +694000 ekin = 0.258387685788622 | erot = 0.525918285140571 | epot = -15.4092097128506 | etot = -14.6249037419214 +695000 ekin = 0.25257627520821 | erot = 0.553894058809888 | epot = -15.43137407588 | etot = -14.6249037418619 +696000 ekin = 0.253038186235009 | erot = 0.583300660396584 | epot = -15.4612425885012 | etot = -14.6249037418696 +697000 ekin = 0.260392018277579 | erot = 0.613388418368988 | epot = -15.4986841785954 | etot = -14.6249037419489 +698000 ekin = 0.274304391463509 | erot = 0.64324187918294 | epot = -15.5424500127365 | etot = -14.6249037420901 +699000 ekin = 0.293570250406769 | erot = 0.671848180609457 | epot = -15.5903221732877 | etot = -14.6249037422715 +700000 ekin = 0.316355070233514 | erot = 0.698191700483047 | epot = -15.639450513181 | etot = -14.6249037424644 +701000 ekin = 0.340538337282332 | erot = 0.721359481466447 | epot = -15.6868015613885 | etot = -14.6249037426397 +702000 ekin = 0.364075443764615 | erot = 0.740637254695032 | epot = -15.7296164412337 | etot = -14.6249037427741 +703000 ekin = 0.385294321874606 | erot = 0.75557636945477 | epot = -15.7657744341848 | etot = -14.6249037428555 +704000 ekin = 0.40306671671928 | erot = 0.766018576887906 | epot = -15.7939890364911 | etot = -14.6249037428839 +705000 ekin = 0.416833588997184 | erot = 0.772075474100319 | epot = -15.8138128059668 | etot = -14.6249037428693 +706000 ekin = 0.426510451501955 | erot = 0.774072055032491 | epot = -15.8254862493611 | etot = -14.6249037428266 +707000 ekin = 0.432328070473605 | erot = 0.772470813770598 | epot = -15.8297026270152 | etot = -14.624903742771 +708000 ekin = 0.434671210546145 | erot = 0.767794279505844 | epot = -15.8273692327653 | etot = -14.6249037427133 +709000 ekin = 0.433963855683832 | erot = 0.760560754832635 | epot = -15.8194283531753 | etot = -14.6249037426588 +710000 ekin = 0.430621214402396 | erot = 0.751241421805773 | epot = -15.8067663788157 | etot = -14.6249037426076 +711000 ekin = 0.42506102881634 | erot = 0.740240555545717 | epot = -15.7902053269187 | etot = -14.6249037425567 +712000 ekin = 0.417748693286703 | erot = 0.727895913280697 | epot = -15.7705483490698 | etot = -14.6249037425024 +713000 ekin = 0.409245407745788 | erot = 0.714493617369859 | epot = -15.7486427675576 | etot = -14.624903742442 +714000 ekin = 0.400233112897398 | erot = 0.700290376394005 | epot = -15.7254272316667 | etot = -14.6249037423753 +715000 ekin = 0.391499218630518 | erot = 0.685535269234734 | epot = -15.7019382301705 | etot = -14.6249037423053 +716000 ekin = 0.383874653287396 | erot = 0.67048382480872 | epot = -15.6792622203348 | etot = -14.6249037422387 +717000 ekin = 0.378129665172728 | erot = 0.655399296057203 | epot = -15.6584327034143 | etot = -14.6249037421843 +718000 ekin = 0.374843116814185 | erot = 0.640539821856989 | epot = -15.640286680823 | etot = -14.6249037421519 +719000 ekin = 0.374271424141624 | erot = 0.626134666228549 | epot = -15.6253098325193 | etot = -14.6249037421492 +720000 ekin = 0.376249546442097 | erot = 0.612356169201246 | epot = -15.6135094578233 | etot = -14.62490374218 +721000 ekin = 0.380155783156075 | erot = 0.599295758360148 | epot = -15.6043552837583 | etot = -14.6249037422421 +722000 ekin = 0.38496276143876 | erot = 0.586951574249477 | epot = -15.5968180780148 | etot = -14.6249037423265 +723000 ekin = 0.389379823381561 | erot = 0.57523200329734 | epot = -15.5895155690971 | etot = -14.6249037424182 +724000 ekin = 0.392071125783968 | erot = 0.563975606696704 | epot = -15.5809504749797 | etot = -14.624903742499 +725000 ekin = 0.391913283458913 | erot = 0.552983740178136 | epot = -15.5698007661881 | etot = -14.624903742551 +726000 ekin = 0.388241956532947 | erot = 0.542058916015296 | epot = -15.5552046151089 | etot = -14.6249037425607 +727000 ekin = 0.381032991792247 | erot = 0.531040454531364 | epot = -15.5369771888453 | etot = -14.6249037425217 +728000 ekin = 0.370971903191936 | erot = 0.51982908237483 | epot = -15.5157047280045 | etot = -14.6249037424377 +729000 ekin = 0.359388263612697 | erot = 0.508395729808055 | epot = -15.4926877357429 | etot = -14.6249037423222 +730000 ekin = 0.348057580439693 | erot = 0.496773021024349 | epot = -15.4697343436589 | etot = -14.6249037421949 +731000 ekin = 0.338902689199426 | erot = 0.48503267140759 | epot = -15.4488391026866 | etot = -14.6249037420796 +732000 ekin = 0.333649662945475 | erot = 0.473255762296962 | epot = -15.4318091672413 | etot = -14.6249037419988 +733000 ekin = 0.333505576676606 | erot = 0.461504910073432 | epot = -15.4199142287184 | etot = -14.6249037419684 +734000 ekin = 0.338924758984327 | erot = 0.449807254483215 | epot = -15.4136357554618 | etot = -14.6249037419943 +735000 ekin = 0.349515468577354 | erot = 0.438154711902627 | epot = -15.412573922551 | etot = -14.624903742071 +736000 ekin = 0.364111355274983 | erot = 0.426523255164317 | epot = -15.4155383526214 | etot = -14.6249037421821 +737000 ekin = 0.380995719774913 | erot = 0.414906900972836 | epot = -15.4208063630518 | etot = -14.6249037423041 +738000 ekin = 0.398229414671756 | erot = 0.403356227833025 | epot = -15.4264893849167 | etot = -14.6249037424119 +739000 ekin = 0.41400586007365 | erot = 0.392007798568608 | epot = -15.4309174011284 | etot = -14.6249037424862 +740000 ekin = 0.426948743963044 | erot = 0.381091720704502 | epot = -15.4329442071847 | etot = -14.6249037425172 +741000 ekin = 0.436283647683231 | erot = 0.370910229391922 | epot = -15.4320976195822 | etot = -14.6249037425071 +742000 ekin = 0.441850001827036 | erot = 0.361789064611271 | epot = -15.4285428089074 | etot = -14.6249037424691 +743000 ekin = 0.443963491147379 | erot = 0.354012421291793 | epot = -15.4228796548618 | etot = -14.6249037424227 +744000 ekin = 0.443178108515845 | erot = 0.347758127978261 | epot = -15.4158399788819 | etot = -14.6249037423878 +745000 ekin = 0.440021184885117 | erot = 0.343050543545259 | epot = -15.4079754708099 | etot = -14.6249037423795 +746000 ekin = 0.434779146250806 | erot = 0.339744491074207 | epot = -15.3994273797282 | etot = -14.6249037424032 +747000 ekin = 0.427396883605164 | erot = 0.337545938413876 | epot = -15.3898465644715 | etot = -14.6249037424524 +748000 ekin = 0.417523045840964 | erot = 0.336066252171354 | epot = -15.378493040523 | etot = -14.6249037425106 +749000 ekin = 0.404692764111769 | erot = 0.334898725161342 | epot = -15.3644952318284 | etot = -14.6249037425553 +750000 ekin = 0.38859628761696 | erot = 0.333700338300268 | epot = -15.3472003684814 | etot = -14.6249037425641 +751000 ekin = 0.369348367994352 | erot = 0.332259621152217 | epot = -15.3265117316697 | etot = -14.6249037425232 +752000 ekin = 0.347662572337044 | erot = 0.330533807749388 | epot = -15.3031001225185 | etot = -14.6249037424321 +753000 ekin = 0.32485637347094 | erot = 0.328645172901279 | epot = -15.2784052886778 | etot = -14.6249037423055 +754000 ekin = 0.302664104351826 | erot = 0.326836116135493 | epot = -15.2544039626575 | etot = -14.6249037421702 +755000 ekin = 0.282898405306331 | erot = 0.32539267738901 | epot = -15.2331948247533 | etot = -14.6249037420579 +756000 ekin = 0.267052130149665 | erot = 0.324553861438981 | epot = -15.216509733585 | etot = -14.6249037419963 +757000 ekin = 0.255952872034765 | erot = 0.32442748097694 | epot = -15.2052840950137 | etot = -14.624903742002 +758000 ekin = 0.24956686325818 | erot = 0.324931841855881 | epot = -15.1994024471896 | etot = -14.6249037420755 +759000 ekin = 0.247007285742243 | erot = 0.325777353497121 | epot = -15.1976883814409 | etot = -14.6249037422016 +760000 ekin = 0.246749335490674 | erot = 0.326494279608963 | epot = -15.1981473574513 | etot = -14.6249037423517 +761000 ekin = 0.247004464362755 | erot = 0.32650345690093 | epot = -15.1984116637543 | etot = -14.6249037424906 +762000 ekin = 0.246168267682973 | erot = 0.325217160867496 | epot = -15.196289171135 | etot = -14.6249037425846 +763000 ekin = 0.243236270174414 | erot = 0.32214932288445 | epot = -15.1902893356681 | etot = -14.6249037426092 +764000 ekin = 0.238083572627797 | erot = 0.31701054114624 | epot = -15.1799978563308 | etot = -14.6249037425568 +765000 ekin = 0.231530329805837 | erot = 0.309765883620828 | epot = -15.1661999558649 | etot = -14.6249037424383 +766000 ekin = 0.225163449189513 | erot = 0.300642577937803 | epot = -15.1507097694085 | etot = -14.6249037422812 +767000 ekin = 0.22094703764136 | erot = 0.290087936283322 | epot = -15.1359387160482 | etot = -14.6249037421235 +768000 ekin = 0.220714417705591 | erot = 0.278690999515505 | epot = -15.1243091592243 | etot = -14.6249037420032 +769000 ekin = 0.225674230585282 | erot = 0.267090069999639 | epot = -15.1176680425329 | etot = -14.6249037419479 +770000 ekin = 0.236066860406118 | erot = 0.255889903618327 | epot = -15.1168605059916 | etot = -14.6249037419672 +771000 ekin = 0.251070223471381 | erot = 0.245606888556436 | epot = -15.1215808540782 | etot = -14.6249037420503 +772000 ekin = 0.268985032795184 | erot = 0.236650197272858 | epot = -15.130538972238 | etot = -14.6249037421699 +773000 ekin = 0.287649902236207 | erot = 0.229335047808925 | epot = -15.1418886923348 | etot = -14.6249037422896 +774000 ekin = 0.304971347443521 | erot = 0.223914516380439 | epot = -15.1537896061995 | etot = -14.6249037423755 +775000 ekin = 0.319422560281353 | erot = 0.220611402282044 | epot = -15.1649377049685 | etot = -14.6249037424051 +776000 ekin = 0.330375903029014 | erot = 0.219632840721417 | epot = -15.1749124861243 | etot = -14.6249037423739 +777000 ekin = 0.338182326481318 | erot = 0.221157252264488 | epot = -15.1842433210425 | etot = -14.6249037422967 +778000 ekin = 0.34398099350531 | erot = 0.22529363977163 | epot = -15.1941783754801 | etot = -14.6249037422031 +779000 ekin = 0.349294202147492 | erot = 0.232023926337254 | epot = -15.2062218706139 | etot = -14.6249037421291 +780000 ekin = 0.355517983707864 | erot = 0.241146781675322 | epot = -15.2215685074905 | etot = -14.6249037421074 +781000 ekin = 0.36344584750217 | erot = 0.25224414994015 | epot = -15.2405937395998 | etot = -14.6249037421575 +782000 ekin = 0.372957766808887 | erot = 0.264688770758124 | epot = -15.2625502798461 | etot = -14.6249037422791 +783000 ekin = 0.38296926774882 | erot = 0.277702579812121 | epot = -15.2855755900113 | etot = -14.6249037424504 +784000 ekin = 0.391670514066059 | erot = 0.290462881206425 | epot = -15.3070371379046 | etot = -14.6249037426321 +785000 ekin = 0.397003136152363 | erot = 0.302237882822127 | epot = -15.3241447617524 | etot = -14.6249037427779 +786000 ekin = 0.397244540913185 | erot = 0.312520082335045 | epot = -15.3346683660963 | etot = -14.6249037428481 +787000 ekin = 0.391525061079143 | erot = 0.321121025638669 | epot = -15.33754982954 | etot = -14.6249037428222 +788000 ekin = 0.380116514494114 | erot = 0.328198366844194 | epot = -15.3332186240437 | etot = -14.6249037427054 +789000 ekin = 0.364402868102804 | erot = 0.334204933643257 | epot = -15.323511544273 | etot = -14.6249037425269 +790000 ekin = 0.346547882835914 | erot = 0.339772664564402 | epot = -15.3112242897307 | etot = -14.6249037423304 +791000 ekin = 0.328969533926533 | erot = 0.345562661329726 | epot = -15.2994359374168 | etot = -14.6249037421606 +792000 ekin = 0.313783234687151 | erot = 0.352120250332853 | epot = -15.290807227072 | etot = -14.624903742052 +793000 ekin = 0.302371973145348 | erot = 0.359769001653092 | epot = -15.2870447168183 | etot = -14.6249037420198 +794000 ekin = 0.295192752069156 | erot = 0.368565036951925 | epot = -15.2886615310787 | etot = -14.6249037420576 +795000 ekin = 0.291854072001083 | erot = 0.378316728407065 | epot = -15.2950745425492 | etot = -14.624903742141 +796000 ekin = 0.291420477240231 | erot = 0.388659220599418 | epot = -15.3049834400759 | etot = -14.6249037422363 +797000 ekin = 0.292835767594049 | erot = 0.399160677915359 | epot = -15.3169001878201 | etot = -14.6249037423107 +798000 ekin = 0.295321690655136 | erot = 0.40942991973209 | epot = -15.3296553527312 | etot = -14.624903742344 +799000 ekin = 0.298615606685619 | erot = 0.419195269464138 | epot = -15.3427146184843 | etot = -14.6249037423346 +800000 ekin = 0.302963113079283 | erot = 0.428333265393292 | epot = -15.3562001207729 | etot = -14.6249037423003 +801000 ekin = 0.308869807419017 | erot = 0.436842111958073 | epot = -15.3706156616482 | etot = -14.6249037422711 +802000 ekin = 0.316711643346418 | erot = 0.444773620895252 | epot = -15.3863890065178 | etot = -14.6249037422762 +803000 ekin = 0.326365730602249 | erot = 0.452151664704984 | epot = -15.403421137639 | etot = -14.6249037423317 +804000 ekin = 0.337019280358016 | erot = 0.458909057451227 | epot = -15.4208320802433 | etot = -14.6249037424341 +805000 ekin = 0.347244531512768 | erot = 0.464865921886024 | epot = -15.4370141959588 | etot = -14.62490374256 +806000 ekin = 0.355321558015419 | erot = 0.469755825324061 | epot = -15.449981126015 | etot = -14.6249037426755 +807000 ekin = 0.359699244804511 | erot = 0.473288399899576 | epot = -15.457891387451 | etot = -14.6249037427469 +808000 ekin = 0.35944291943687 | erot = 0.475225772200724 | epot = -15.4595724343888 | etot = -14.6249037427512 +809000 ekin = 0.354532149711152 | erot = 0.475448148012716 | epot = -15.4548840404063 | etot = -14.6249037426824 +810000 ekin = 0.34592712151575 | erot = 0.473990365430488 | epot = -15.4448212294989 | etot = -14.6249037425527 +811000 ekin = 0.335391497319932 | erot = 0.47104235524006 | epot = -15.4313375949483 | etot = -14.6249037423883 +812000 ekin = 0.325122479809716 | erot = 0.466917662640269 | epot = -15.4169438846729 | etot = -14.624903742223 +813000 ekin = 0.317281832618796 | erot = 0.462001954841414 | epot = -15.4041875295496 | etot = -14.6249037420894 +814000 ekin = 0.313538689251802 | erot = 0.456696276151744 | epot = -15.3951387074161 | etot = -14.6249037420126 +815000 ekin = 0.314725301427551 | erot = 0.451368238943745 | epot = -15.3909972823755 | etot = -14.6249037420042 +816000 ekin = 0.320674745952841 | erot = 0.446320054204994 | epot = -15.3918985422197 | etot = -14.6249037420619 +817000 ekin = 0.330264402530169 | erot = 0.441777145070237 | epot = -15.3969452897705 | etot = -14.6249037421701 +818000 ekin = 0.341643112116294 | erot = 0.437896324121931 | epot = -15.4044431785426 | etot = -14.6249037423044 +819000 ekin = 0.352584467965985 | erot = 0.434788688971306 | epot = -15.4122768993744 | etot = -14.6249037424371 +820000 ekin = 0.360890006680584 | erot = 0.432549774287109 | epot = -15.4183435235104 | etot = -14.6249037425427 +821000 ekin = 0.364764924967109 | erot = 0.43128829359489 | epot = -15.420956961164 | etot = -14.624903742602 +822000 ekin = 0.363101323048021 | erot = 0.431144612410221 | epot = -15.419149678064 | etot = -14.6249037426058 +823000 ekin = 0.355627506071419 | erot = 0.43229307921143 | epot = -15.4128243278382 | etot = -14.6249037425554 +824000 ekin = 0.342909507999076 | erot = 0.434926118199362 | epot = -15.4027393686599 | etot = -14.6249037424615 +825000 ekin = 0.326218347990279 | erot = 0.439222871854997 | epot = -15.390344962187 | etot = -14.6249037423417 +826000 ekin = 0.307298067026364 | erot = 0.445309293137064 | epot = -15.3775111023799 | etot = -14.6249037422164 +827000 ekin = 0.288081469809457 | erot = 0.453218819733404 | epot = -15.3662040316486 | etot = -14.6249037421057 +828000 ekin = 0.270403517643933 | erot = 0.462862712071296 | epot = -15.358169971741 | etot = -14.6249037420258 +829000 ekin = 0.255756724313351 | erot = 0.474017347276038 | epot = -15.3546778135762 | etot = -14.6249037419868 +830000 ekin = 0.245120383539822 | erot = 0.48633201659407 | epot = -15.3563561421258 | etot = -14.624903741992 +831000 ekin = 0.238883956789673 | erot = 0.499357971990034 | epot = -15.3631456708166 | etot = -14.6249037420369 +832000 ekin = 0.236868645663221 | erot = 0.512595315427615 | epot = -15.3743677032019 | etot = -14.6249037421111 +833000 ekin = 0.238435989569064 | erot = 0.525550909042522 | epot = -15.3888906408114 | etot = -14.6249037421998 +834000 ekin = 0.242658569128244 | erot = 0.537797737790336 | epot = -15.405360049206 | etot = -14.6249037422874 +835000 ekin = 0.248518315376458 | erot = 0.549024910269567 | epot = -15.4224469680061 | etot = -14.62490374236 +836000 ekin = 0.255095050223297 | erot = 0.559068449138061 | epot = -15.4390672417691 | etot = -14.6249037424078 +837000 ekin = 0.261712817640754 | erot = 0.567916383627862 | epot = -15.4545329436951 | etot = -14.6249037424265 +838000 ekin = 0.268023056778799 | erot = 0.575686784519135 | epot = -15.468613583716 | etot = -14.6249037424181 +839000 ekin = 0.274018270323247 | erot = 0.582582979366575 | epot = -15.481504992079 | etot = -14.6249037423892 +840000 ekin = 0.279983100774044 | erot = 0.588834754839254 | epot = -15.493721597963 | etot = -14.6249037423497 +841000 ekin = 0.286398274628748 | erot = 0.594637024330571 | epot = -15.5059390412695 | etot = -14.6249037423102 +842000 ekin = 0.293816650983671 | erot = 0.600098453280244 | epot = -15.5188188465455 | etot = -14.6249037422816 +843000 ekin = 0.302726774569864 | erot = 0.605208920748267 | epot = -15.5328394375906 | etot = -14.6249037422725 +844000 ekin = 0.313421069061913 | erot = 0.609833296484503 | epot = -15.5481581078352 | etot = -14.6249037422888 +845000 ekin = 0.325887895395929 | erot = 0.613733577818103 | epot = -15.5645252155455 | etot = -14.6249037423314 +846000 ekin = 0.33975240096389 | erot = 0.616615984720062 | epot = -15.5812721280797 | etot = -14.6249037423957 +847000 ekin = 0.354292335350613 | erot = 0.618194079532099 | epot = -15.5973901573538 | etot = -14.624903742471 +848000 ekin = 0.368542667425734 | erot = 0.618254639141467 | epot = -15.6117010491094 | etot = -14.6249037425422 +849000 ekin = 0.381474241846711 | erot = 0.616711095272622 | epot = -15.6230890797133 | etot = -14.624903742594 +850000 ekin = 0.392198266664605 | erot = 0.613631554978577 | epot = -15.6307335642585 | etot = -14.6249037426153 +851000 ekin = 0.400129367739792 | erot = 0.609234588534973 | epot = -15.6342676988789 | etot = -14.6249037426041 +852000 ekin = 0.405049998800082 | erot = 0.603854451145949 | epot = -15.6338081925133 | etot = -14.6249037425673 +853000 ekin = 0.407056563943438 | erot = 0.597885334647268 | epot = -15.6298456411094 | etot = -14.6249037425187 +854000 ekin = 0.406415158940066 | erot = 0.591718979209663 | epot = -15.623037880623 | etot = -14.6249037424732 +855000 ekin = 0.403390043513582 | erot = 0.585690332508252 | epot = -15.6139841184641 | etot = -14.6249037424422 +856000 ekin = 0.398116166002876 | erot = 0.580042463524147 | epot = -15.6030623719562 | etot = -14.6249037424292 +857000 ekin = 0.39056801615961 | erot = 0.574915889724005 | epot = -15.5903876483121 | etot = -14.6249037424285 +858000 ekin = 0.380638245095305 | erot = 0.570361176879803 | epot = -15.5759031644036 | etot = -14.6249037424285 +859000 ekin = 0.368297168913566 | erot = 0.566367903414504 | epot = -15.5595688147431 | etot = -14.624903742415 +860000 ekin = 0.353771484485059 | erot = 0.56289933566622 | epot = -15.5415745625294 | etot = -14.6249037423781 +861000 ekin = 0.33766818907467 | erot = 0.559921190515333 | epot = -15.5224931219057 | etot = -14.6249037423157 +862000 ekin = 0.320982687533336 | erot = 0.557415114411014 | epot = -15.5033015441806 | etot = -14.6249037422363 +863000 ekin = 0.304965814690107 | erot = 0.555372641471618 | epot = -15.485242198319 | etot = -14.6249037421573 +864000 ekin = 0.290872653002407 | erot = 0.5537720825734 | epot = -15.4695484776756 | etot = -14.6249037420998 +865000 ekin = 0.27966077424891 | erot = 0.552546988654679 | epot = -15.4571115049861 | etot = -14.6249037420825 +866000 ekin = 0.271730646598884 | erot = 0.551558423385933 | epot = -15.4481928120997 | etot = -14.6249037421148 +867000 ekin = 0.266795961580335 | erot = 0.550582916185739 | epot = -15.442282619959 | etot = -14.6249037421929 +868000 ekin = 0.263936467175558 | erot = 0.549323573879739 | epot = -15.4381637833552 | etot = -14.6249037422999 +869000 ekin = 0.261831470221842 | erot = 0.547444696243082 | epot = -15.4341799088743 | etot = -14.6249037424094 +870000 ekin = 0.259116433169414 | erot = 0.544622620095275 | epot = -15.4286427957584 | etot = -14.6249037424937 +871000 ekin = 0.254766113418661 | erot = 0.540599894777671 | epot = -15.4202697507265 | etot = -14.6249037425302 +872000 ekin = 0.248397230691804 | erot = 0.535228153627548 | epot = -15.4085291268285 | etot = -14.6249037425092 +873000 ekin = 0.240403953826285 | erot = 0.528487826572583 | epot = -15.3937955228344 | etot = -14.6249037424355 +874000 ekin = 0.231884125783745 | erot = 0.520479317821078 | epot = -15.3772671859334 | etot = -14.6249037423285 +875000 ekin = 0.224371090313998 | erot = 0.511388489700788 | epot = -15.3606633222313 | etot = -14.6249037422165 +876000 ekin = 0.219440883380304 | erot = 0.501436812694108 | epot = -15.3457814382033 | etot = -14.6249037421289 +877000 ekin = 0.218302972736541 | erot = 0.490831150818269 | epot = -15.3340378656425 | etot = -14.6249037420877 +878000 ekin = 0.221492456263516 | erot = 0.479728387736696 | epot = -15.3261245861012 | etot = -14.624903742101 +879000 ekin = 0.228756262275047 | erot = 0.468225594693746 | epot = -15.3218855991288 | etot = -14.62490374216 +880000 ekin = 0.23916916008879 | erot = 0.456378166082174 | epot = -15.3204510684128 | etot = -14.6249037422418 +881000 ekin = 0.251443176614632 | erot = 0.444238659513065 | epot = -15.3205855784454 | etot = -14.6249037423177 +882000 ekin = 0.264330844663881 | erot = 0.43190128969608 | epot = -15.3211358767216 | etot = -14.6249037423616 +883000 ekin = 0.276992343361879 | erot = 0.419534292632584 | epot = -15.3214303783539 | etot = -14.6249037423594 +884000 ekin = 0.289210952362963 | erot = 0.407386172192775 | epot = -15.3215008668683 | etot = -14.6249037423126 +885000 ekin = 0.301394205511005 | erot = 0.395760928443894 | epot = -15.3220588761927 | etot = -14.6249037422378 +886000 ekin = 0.31436859920589 | erot = 0.384968165379889 | epot = -15.3242405067469 | etot = -14.6249037421611 +887000 ekin = 0.329038341775477 | erot = 0.375262338090619 | epot = -15.3292044219764 | etot = -14.6249037421103 +888000 ekin = 0.346015111155314 | erot = 0.366788650328168 | epot = -15.3377075035892 | etot = -14.6249037421057 +889000 ekin = 0.365329693883282 | erot = 0.35955094737734 | epot = -15.3497843834164 | etot = -14.6249037421558 +890000 ekin = 0.386310696216818 | erot = 0.353410826838142 | epot = -15.3646252653079 | etot = -14.6249037422529 +891000 ekin = 0.407668087054666 | erot = 0.348119126036796 | epot = -15.3806909554674 | etot = -14.6249037423759 +892000 ekin = 0.427761236102702 | erot = 0.343372786942168 | epot = -15.396037765541 | etot = -14.6249037424962 +893000 ekin = 0.444977236018704 | erot = 0.338883525692821 | epot = -15.4087645042964 | etot = -14.6249037425849 +894000 ekin = 0.458112158679596 | erot = 0.334441343917346 | epot = -15.4174572452184 | etot = -14.6249037426214 +895000 ekin = 0.466648008330968 | erot = 0.329956933565266 | epot = -15.4215086844955 | etot = -14.6249037425992 +896000 ekin = 0.470850232518833 | erot = 0.325472374552695 | epot = -15.421226349598 | etot = -14.6249037425264 +897000 ekin = 0.471664510487189 | erot = 0.321137893833246 | epot = -15.4177061467443 | etot = -14.6249037424239 +898000 ekin = 0.470447771985121 | erot = 0.31716128210791 | epot = -15.4125127964118 | etot = -14.6249037423187 +899000 ekin = 0.468609320535131 | erot = 0.31374324783162 | epot = -15.4072563106044 | etot = -14.6249037422377 +900000 ekin = 0.467255363896452 | erot = 0.311015004595572 | epot = -15.4031741106926 | etot = -14.6249037422006 +901000 ekin = 0.466923299456765 | erot = 0.308993431077939 | epot = -15.4008204727507 | etot = -14.624903742216 +902000 ekin = 0.467466399705909 | erot = 0.307564919774022 | epot = -15.3999350617589 | etot = -14.624903742279 +903000 ekin = 0.468112799245423 | erot = 0.30650258938551 | epot = -15.3995191310034 | etot = -14.6249037423724 +904000 ekin = 0.467682260081114 | erot = 0.305513914729626 | epot = -15.3980999172821 | etot = -14.6249037424714 +905000 ekin = 0.464906903208319 | erot = 0.304308207539406 | epot = -15.3941188532968 | etot = -14.6249037425491 +906000 ekin = 0.458775313350499 | erot = 0.302667437698498 | epot = -15.3863464936332 | etot = -14.6249037425842 +907000 ekin = 0.448811106797387 | erot = 0.300501710925559 | epot = -15.3742165602889 | etot = -14.624903742566 +908000 ekin = 0.435212888278633 | erot = 0.297873922704189 | epot = -15.3579905534804 | etot = -14.6249037424975 +909000 ekin = 0.418821166579361 | erot = 0.294986492955396 | epot = -15.3387114019291 | etot = -14.6249037423944 +910000 ekin = 0.400928155652502 | erot = 0.292134043124591 | epot = -15.3179659410567 | etot = -14.6249037422796 +911000 ekin = 0.38299073131904 | erot = 0.289635345607532 | epot = -15.2975298191036 | etot = -14.624903742177 +912000 ekin = 0.366329155570265 | erot = 0.287762457046 | epot = -15.2789953547218 | etot = -14.6249037421055 +913000 ekin = 0.351888443631644 | erot = 0.286683662572436 | epot = -15.263475848279 | etot = -14.6249037420749 +914000 ekin = 0.340111462795988 | erot = 0.286431278414276 | epot = -15.2514464832956 | etot = -14.6249037420854 +915000 ekin = 0.330936398540546 | erot = 0.286898247266849 | epot = -15.2427383879358 | etot = -14.6249037421284 +916000 ekin = 0.32389927160205 | erot = 0.287861143478129 | epot = -15.2366641572708 | etot = -14.6249037421907 +917000 ekin = 0.318302399047882 | erot = 0.289022784864801 | epot = -15.2322289261694 | etot = -14.6249037422567 +918000 ekin = 0.313403328232211 | erot = 0.290065205370544 | epot = -15.2283722759156 | etot = -14.6249037423128 +919000 ekin = 0.308582994047746 | erot = 0.290702987753655 | epot = -15.2241897241503 | etot = -14.6249037423489 +920000 ekin = 0.303462620955297 | erot = 0.290727692024701 | epot = -15.2190940553404 | etot = -14.6249037423604 +921000 ekin = 0.297952758523176 | erot = 0.290036267627134 | epot = -15.2128927684984 | etot = -14.624903742348 +922000 ekin = 0.292232329167479 | erot = 0.288639696922892 | epot = -15.2057757684081 | etot = -14.6249037423177 +923000 ekin = 0.286668877938219 | erot = 0.286652137103033 | epot = -15.1982247573198 | etot = -14.6249037422785 +924000 ekin = 0.281701868658443 | erot = 0.284264668755385 | epot = -15.1908702796542 | etot = -14.6249037422404 +925000 ekin = 0.277717553237889 | erot = 0.281710557644916 | epot = -15.1843318530949 | etot = -14.6249037422121 +926000 ekin = 0.274945509179126 | erot = 0.279230091666523 | epot = -15.1790793430443 | etot = -14.6249037421987 +927000 ekin = 0.273402631519641 | erot = 0.277042382113033 | epot = -15.1753487558335 | etot = -14.6249037422009 +928000 ekin = 0.272900230271313 | erot = 0.27532923254522 | epot = -15.1731332050308 | etot = -14.6249037422143 +929000 ekin = 0.273115271900815 | erot = 0.274232799537056 | epot = -15.1722518136686 | etot = -14.6249037422307 +930000 ekin = 0.273710515355576 | erot = 0.273865029643896 | epot = -15.1724792872395 | etot = -14.6249037422401 +931000 ekin = 0.274474107139751 | erot = 0.274323617228769 | epot = -15.1737014666023 | etot = -14.6249037422338 +932000 ekin = 0.275440857683152 | erot = 0.275707340216854 | epot = -15.176051940107 | etot = -14.624903742207 +933000 ekin = 0.276957575781874 | erot = 0.278123705988361 | epot = -15.1799850239313 | etot = -14.6249037421611 +934000 ekin = 0.279664435383878 | erot = 0.281683992543418 | epot = -15.1862521700318 | etot = -14.6249037421045 +935000 ekin = 0.284382433296915 | erot = 0.286484503522641 | epot = -15.1957706788708 | etot = -14.6249037420512 +936000 ekin = 0.291920557579979 | erot = 0.292577187598074 | epot = -15.2094014871964 | etot = -14.6249037420184 +937000 ekin = 0.302840159169775 | erot = 0.299936553990588 | epot = -15.2276804551825 | etot = -14.6249037420221 +938000 ekin = 0.317231541763407 | erot = 0.308432066638773 | epot = -15.2505673504752 | etot = -14.6249037420731 +939000 ekin = 0.334562734704664 | erot = 0.317815317270636 | epot = -15.2772817941479 | etot = -14.6249037421726 +940000 ekin = 0.353649521805238 | erot = 0.327729086105133 | epot = -15.3062823502217 | etot = -14.6249037423114 +941000 ekin = 0.372770367646981 | erot = 0.337741122003566 | epot = -15.3354152321204 | etot = -14.6249037424699 +942000 ekin = 0.389915662531947 | erot = 0.347399749799135 | epot = -15.3622191549531 | etot = -14.6249037426221 +943000 ekin = 0.403126345739486 | erot = 0.356302369934052 | epot = -15.3843324584141 | etot = -14.6249037427406 +944000 ekin = 0.410851754406517 | erot = 0.364163156178947 | epot = -15.3999186533885 | etot = -14.624903742803 +945000 ekin = 0.412247920960694 | erot = 0.370864511414574 | epot = -15.4080161751724 | etot = -14.6249037427972 +946000 ekin = 0.407348747780355 | erot = 0.376479254457633 | epot = -15.4087317449614 | etot = -14.6249037427235 +947000 ekin = 0.397071124217177 | erot = 0.381256899558804 | epot = -15.4032317663713 | etot = -14.6249037425953 +948000 ekin = 0.383053455726579 | erot = 0.385576026491136 | epot = -15.3935332246539 | etot = -14.6249037424362 +949000 ekin = 0.367364810070546 | erot = 0.389872987609663 | epot = -15.382141539954 | etot = -14.6249037422738 +950000 ekin = 0.352149150211141 | erot = 0.394562514443112 | epot = -15.371615406789 | etot = -14.6249037421348 +951000 ekin = 0.339280178143099 | erot = 0.399966938641359 | epot = -15.3641508588234 | etot = -14.6249037420389 +952000 ekin = 0.330096120379237 | erot = 0.406268489131811 | epot = -15.3612683515071 | etot = -14.6249037419961 +953000 ekin = 0.325261831669684 | erot = 0.413492937870729 | epot = -15.3636585115451 | etot = -14.6249037420047 +954000 ekin = 0.324774911929383 | erot = 0.421526046053159 | epot = -15.3712047000361 | etot = -14.6249037420535 +955000 ekin = 0.328098170459405 | erot = 0.43015685816017 | epot = -15.3831587707447 | etot = -14.6249037421252 +956000 ekin = 0.334370903123805 | erot = 0.439135698166764 | epot = -15.3984103434923 | etot = -14.6249037422018 +957000 ekin = 0.342633913360331 | erot = 0.448231239799098 | epot = -15.415768895429 | etot = -14.6249037422696 +958000 ekin = 0.352004139469646 | erot = 0.457271615167415 | epot = -15.4341794969597 | etot = -14.6249037423226 +959000 ekin = 0.361755395785228 | erot = 0.466159587643494 | epot = -15.4528187257923 | etot = -14.6249037423635 +960000 ekin = 0.371296348402955 | erot = 0.474860087932416 | epot = -15.4710601787363 | etot = -14.6249037424009 +961000 ekin = 0.380073790912418 | erot = 0.483367158174937 | epot = -15.4883446915324 | etot = -14.624903742445 +962000 ekin = 0.387455548950117 | erot = 0.491663490520803 | epot = -15.5040227819739 | etot = -14.624903742503 +963000 ekin = 0.392654097311874 | erot = 0.49968729563245 | epot = -15.5172451355191 | etot = -14.6249037425748 +964000 ekin = 0.394737939559185 | erot = 0.507318071995981 | epot = -15.5269597542072 | etot = -14.624903742652 +965000 ekin = 0.392748486467115 | erot = 0.514386334667554 | epot = -15.5320385638537 | etot = -14.6249037427191 +966000 ekin = 0.38590547325284 | erot = 0.520705106527849 | epot = -15.5315143225377 | etot = -14.624903742757 +967000 ekin = 0.373852021645421 | erot = 0.526114369234909 | epot = -15.5248701336288 | etot = -14.6249037427485 +968000 ekin = 0.356869417135994 | erot = 0.530525868585158 | epot = -15.5122990284054 | etot = -14.6249037426842 +969000 ekin = 0.335986889834556 | erot = 0.533955228284217 | epot = -15.4948458606857 | etot = -14.624903742567 +970000 ekin = 0.312927788672648 | erot = 0.536531428461786 | epot = -15.4743629595477 | etot = -14.6249037424133 +971000 ekin = 0.289872105907182 | erot = 0.538479668129509 | epot = -15.4532555162878 | etot = -14.6249037422511 +972000 ekin = 0.269070232407033 | erot = 0.540080898361602 | epot = -15.4340548728818 | etot = -14.6249037421131 +973000 ekin = 0.252397022945933 | erot = 0.54161782723094 | epot = -15.4189185922051 | etot = -14.6249037420282 +974000 ekin = 0.240964852823081 | erot = 0.543321042152107 | epot = -15.4091896369882 | etot = -14.624903742013 +975000 ekin = 0.23490216482483 | erot = 0.545328986458791 | epot = -15.4051348933517 | etot = -14.6249037420681 +976000 ekin = 0.233353466622718 | erot = 0.547671994180028 | epot = -15.4059292029808 | etot = -14.624903742178 +977000 ekin = 0.23469220109011 | erot = 0.550284513867316 | epot = -15.4098804572738 | etot = -14.6249037423163 +978000 ekin = 0.236887903181319 | erot = 0.553043053342949 | epot = -15.4148346989756 | etot = -14.6249037424513 +979000 ekin = 0.237945797132614 | erot = 0.555821040963938 | epot = -15.4186705806485 | etot = -14.624903742552 +980000 ekin = 0.236334546964098 | erot = 0.558547250125554 | epot = -15.4197855396836 | etot = -14.624903742594 +981000 ekin = 0.231322843924842 | erot = 0.561252158433111 | epot = -15.4174787449233 | etot = -14.6249037425653 +982000 ekin = 0.223154169545187 | erot = 0.564087592075058 | epot = -15.4121455040898 | etot = -14.6249037424696 +983000 ekin = 0.213008719539848 | erot = 0.567310103887051 | epot = -15.405222565754 | etot = -14.6249037423271 +984000 ekin = 0.202740628548823 | erot = 0.571227590062905 | epot = -15.3988719607832 | etot = -14.6249037421715 +985000 ekin = 0.19443566515497 | erot = 0.576119771488149 | epot = -15.395459178685 | etot = -14.6249037420419 +986000 ekin = 0.189894304519326 | erot = 0.582152858152867 | epot = -15.3969509046438 | etot = -14.6249037419716 +987000 ekin = 0.190182835425093 | erot = 0.589313613953994 | epot = -15.4044001913574 | etot = -14.6249037419783 +988000 ekin = 0.195390213187501 | erot = 0.597385005524193 | epot = -15.4176789607687 | etot = -14.624903742057 +989000 ekin = 0.204671362362471 | erot = 0.605974905403898 | epot = -15.4355500099488 | etot = -14.6249037421824 +990000 ekin = 0.216563394578787 | erot = 0.614593273597699 | epot = -15.4560604104926 | etot = -14.6249037423161 +991000 ekin = 0.229465191862139 | erot = 0.622757127490779 | epot = -15.4771260617733 | etot = -14.6249037424204 +992000 ekin = 0.242114271128949 | erot = 0.630092599917091 | epot = -15.4971106135164 | etot = -14.6249037424704 +993000 ekin = 0.253902581480084 | erot = 0.636403793831659 | epot = -15.5152101177729 | etot = -14.6249037424612 +994000 ekin = 0.264939510335902 | erot = 0.641689105048086 | epot = -15.5315323577919 | etot = -14.6249037424079 +995000 ekin = 0.275864888579236 | erot = 0.646102898208602 | epot = -15.5468715291263 | etot = -14.6249037423384 +996000 ekin = 0.287497820770256 | erot = 0.649877086441226 | epot = -15.5622786494954 | etot = -14.6249037422839 +997000 ekin = 0.300450307467438 | erot = 0.65322742357329 | epot = -15.5785814733092 | etot = -14.6249037422685 +998000 ekin = 0.314829914377602 | erot = 0.656270894957618 | epot = -15.5960045516385 | etot = -14.6249037423033 +999000 ekin = 0.330110494517114 | erot = 0.658973630822449 | epot = -15.6139878677246 | etot = -14.624903742385 +1000000 ekin = 0.345190458650495 | erot = 0.661138339466907 | epot = -15.6312325406154 | etot = -14.624903742498 + 1000000 0.025569664 -1.5839232 0.020799898 -1.5286042 -3.5789082e-06 +Loop time of 20.5464 on 1 procs for 1000000 steps with 10 atoms + +Performance: 42051.215 tau/day, 48670.388 timesteps/s +98.3% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 16.716 | 16.716 | 16.716 | 0.0 | 81.36 +Bond | 0.6285 | 0.6285 | 0.6285 | 0.0 | 3.06 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.187 | 0.187 | 0.187 | 0.0 | 0.91 +Output | 6e-06 | 6e-06 | 6e-06 | 0.0 | 0.00 +Modify | 2.7186 | 2.7186 | 2.7186 | 0.0 | 13.23 +Other | | 0.2965 | | | 1.44 + +Nlocal: 10 ave 10 max 10 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 45 ave 45 max 45 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 45 +Ave neighs/atom = 4.5 +Ave special neighs/atom = 3.6 +Neighbor list builds = 0 +Dangerous builds = 0 + +#write_restart config.${number}.* +Total wall time: 0:00:20 diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex3/log.18Jun19.duplex3.g++.4 b/examples/USER/cgdna/examples/oxDNA2/duplex3/log.18Jun19.duplex3.g++.4 new file mode 100644 index 0000000000000000000000000000000000000000..60722d106361b5389e9ddff31c97956721c44e72 --- /dev/null +++ b/examples/USER/cgdna/examples/oxDNA2/duplex3/log.18Jun19.duplex3.g++.4 @@ -0,0 +1,1172 @@ +LAMMPS (18 Jun 2019) +variable number equal 1 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 0.1 + +units lj + +dimension 3 + +newton off + +boundary p p p + +atom_style hybrid bond ellipsoid +atom_modify sort 0 1.0 + +# Pair interactions require lists of neighbours to be calculated +neighbor 1.0 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex3 + orthogonal box = (-20 -20 -20) to (20 20 20) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 10 atoms + reading velocities ... + 10 velocities + 10 ellipsoids + scanning bonds ... + 2 = max bonds/atom + reading bonds ... + 8 bonds + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 2 = max # of 1-4 neighbors + 4 = max # of special neighbors + special bonds CPU = 0.000189 secs + read_data CPU = 0.003302 secs + +set atom * mass 1.0 + 10 settings made for mass + +group all type 1 4 +10 atoms in group all + +# oxDNA bond interactions - FENE backbone +bond_style oxdna2/fene +bond_coeff * 2.0 0.25 0.7564 + +# oxDNA pair interactions +pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh +pair_coeff * * oxdna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 +pair_coeff * * oxdna2/stk seqdep ${T} 1.3523 2.6717 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/stk seqdep 0.1 1.3523 2.6717 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/hbond seqdep 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 1 4 oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 2 3 oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff * * oxdna2/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 +pair_coeff * * oxdna2/coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793 +pair_coeff * * oxdna2/dh ${T} 1.0 0.815 +pair_coeff * * oxdna2/dh 0.1 1.0 0.815 + +# NVE ensemble +fix 1 all nve/dot +#fix 1 all nve/dotc/langevin ${T} ${T} 0.03 457145 angmom 10 +#fix 1 all nve/asphere +#fix 2 all langevin ${T} ${T} 0.03 457145 angmom 10 + +timestep 1e-5 + +#comm_style tiled +#fix 3 all balance 10000 1.1 rcb + +#compute mol all chunk/atom molecule +#compute mychunk all vcm/chunk mol +#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector + +#dump pos all xyz ${ofreq} traj.${number}.xyz + +#compute quat all property/atom quatw quati quatj quatk +#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4] +#dump_modify quat sort id +#dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le" + +compute erot all erotate/asphere +compute ekin all ke +compute epot all pe +variable erot equal c_erot +variable ekin equal c_ekin +variable epot equal c_epot +variable etot equal c_erot+c_ekin+c_epot +fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes +fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes + +#dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz +#dump_modify out sort id +#dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le" + +run 1000000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.6274 + ghost atom cutoff = 2.6274 + binsize = 1.3137, bins = 31 31 31 + 6 neighbor lists, perpetual/occasional/extra = 6 0 0 + (1) pair oxdna2/excv, perpetual + attributes: half, newton off + pair build: half/bin/newtoff + stencil: half/bin/3d/newtoff + bin: standard + (2) pair oxdna2/stk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (3) pair oxdna2/hbond, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (4) pair oxdna2/xstk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (5) pair oxdna2/coaxstk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (6) pair oxdna2/dh, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 7.652 | 7.834 | 8.016 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -1.4720158 0.009525411 -1.4624904 3.1370518e-06 +1000 ekin = 0.00366431201929595 | erot = 0.00193726360268106 | epot = -14.630505317301 | etot = -14.624903741679 +2000 ekin = 0.0144775076075461 | erot = 0.00770914672939826 | epot = -14.6470903960565 | etot = -14.6249037417196 +3000 ekin = 0.0319122186081537 | erot = 0.017197232864929 | epot = -14.6740131932573 | etot = -14.6249037417842 +4000 ekin = 0.055128304350968 | erot = 0.0302085305548261 | epot = -14.7102405767754 | etot = -14.6249037418696 +5000 ekin = 0.0830285165715777 | erot = 0.0464820547542036 | epot = -14.7544143132963 | etot = -14.6249037419705 +6000 ekin = 0.11433112154675 | erot = 0.0656980211282502 | epot = -14.8049328847556 | etot = -14.6249037420806 +7000 ekin = 0.14765386656188 | erot = 0.0874894888755877 | epot = -14.8600470976311 | etot = -14.6249037421936 +8000 ekin = 0.18160209956019 | erot = 0.111456095727761 | epot = -14.9179619375912 | etot = -14.6249037423032 +9000 ekin = 0.214852894725897 | erot = 0.137179311245239 | epot = -14.9769359483746 | etot = -14.6249037424035 +10000 ekin = 0.246227151956005 | erot = 0.164238435218469 | epot = -15.0353693296649 | etot = -14.6249037424904 +11000 ekin = 0.274743080419017 | erot = 0.192226420003323 | epot = -15.091873242983 | etot = -14.6249037425607 +12000 ekin = 0.299647141765663 | erot = 0.220764512146746 | epot = -15.1453153965252 | etot = -14.6249037426128 +13000 ekin = 0.320421918860927 | erot = 0.249514690530647 | epot = -15.1948403520386 | etot = -14.624903742647 +14000 ekin = 0.336773734884323 | erot = 0.278188933730603 | epot = -15.2398664112794 | etot = -14.6249037426645 +15000 ekin = 0.34860541376287 | erot = 0.306554508009539 | epot = -15.2800636644399 | etot = -14.6249037426675 +16000 ekin = 0.355980829097832 | erot = 0.334434770083873 | epot = -15.3153193418403 | etot = -14.6249037426586 +17000 ekin = 0.359087701059401 | erot = 0.361705441666651 | epot = -15.3456968853665 | etot = -14.6249037426405 +18000 ekin = 0.358203710992248 | erot = 0.388286889516457 | epot = -15.3713943431244 | etot = -14.6249037426157 +19000 ekin = 0.353668912555266 | erot = 0.414133518537258 | epot = -15.3927061736789 | etot = -14.6249037425864 +20000 ekin = 0.345865220775347 | erot = 0.439221805285588 | epot = -15.4099907686155 | etot = -14.6249037425546 +21000 ekin = 0.335201981146553 | erot = 0.463538642606666 | epot = -15.423644366275 | etot = -14.6249037425218 +22000 ekin = 0.322105588835009 | erot = 0.487071492273222 | epot = -15.4340808235974 | etot = -14.6249037424892 +23000 ekin = 0.307010918596293 | erot = 0.509801406229522 | epot = -15.4417160672835 | etot = -14.6249037424577 +24000 ekin = 0.290352786033317 | erot = 0.53169940050183 | epot = -15.4469559289633 | etot = -14.6249037424281 +25000 ekin = 0.272556500902201 | erot = 0.552726088759337 | epot = -15.4501863320625 | etot = -14.624903742401 +26000 ekin = 0.254027484079225 | erot = 0.572834017299149 | epot = -15.451765243755 | etot = -14.6249037423766 +27000 ekin = 0.235140665216512 | erot = 0.591971851501351 | epot = -15.4520162590732 | etot = -14.6249037423553 +28000 ekin = 0.216230835846381 | erot = 0.610089455964456 | epot = -15.4512240341482 | etot = -14.6249037423373 +29000 ekin = 0.197585285158732 | erot = 0.627142960082751 | epot = -15.4496319875638 | etot = -14.6249037423223 +30000 ekin = 0.179439940173485 | erot = 0.643099062793524 | epot = -15.4474427452772 | etot = -14.6249037423102 +31000 ekin = 0.161979935826275 | erot = 0.657938056392414 | epot = -15.4448217345188 | etot = -14.6249037423001 +32000 ekin = 0.145345108983154 | erot = 0.671655297434073 | epot = -15.4419041487088 | etot = -14.6249037422916 +33000 ekin = 0.129640400345301 | erot = 0.684261083518649 | epot = -15.4388052261477 | etot = -14.6249037422838 +34000 ekin = 0.114950474500096 | erot = 0.695779112936577 | epot = -15.4356333297123 | etot = -14.6249037422756 +35000 ekin = 0.101357103460395 | erot = 0.706243888527945 | epot = -15.4325047342545 | etot = -14.6249037422661 +36000 ekin = 0.0889576334571495 | erot = 0.715697403164658 | epot = -15.4295587788764 | etot = -14.6249037422546 +37000 ekin = 0.0778817390290869 | erot = 0.724185638635694 | epot = -15.4269711199052 | etot = -14.6249037422404 +38000 ekin = 0.0683037091548152 | erot = 0.731755309647459 | epot = -15.4249627610255 | etot = -14.6249037422232 +39000 ekin = 0.0604476327394574 | erot = 0.738451228922887 | epot = -15.4238026038658 | etot = -14.6249037422035 +40000 ekin = 0.0545835914676698 | erot = 0.744314557682062 | epot = -15.4238018913317 | etot = -14.624903742182 +41000 ekin = 0.0510142787133431 | erot = 0.749382063190686 | epot = -15.425300084064 | etot = -14.6249037421599 +42000 ekin = 0.0500531571157122 | erot = 0.753686350478873 | epot = -15.4286432497339 | etot = -14.6249037421393 +43000 ekin = 0.0519969858277791 | erot = 0.757256889238925 | epot = -15.4341576171884 | etot = -14.6249037421217 +44000 ekin = 0.0570968352183795 | erot = 0.760121540481331 | epot = -15.4421221178083 | etot = -14.6249037421086 +45000 ekin = 0.0655321553469052 | erot = 0.762308219230389 | epot = -15.4527441166787 | etot = -14.6249037421014 +46000 ekin = 0.077391880036667 | erot = 0.763846321567477 | epot = -15.4661419437046 | etot = -14.6249037421005 +47000 ekin = 0.0926650518886644 | erot = 0.764767599959881 | epot = -15.4823363939543 | etot = -14.6249037421058 +48000 ekin = 0.111241466890937 | erot = 0.765106283689481 | epot = -15.5012514926974 | etot = -14.624903742117 +49000 ekin = 0.132920935183018 | erot = 0.764898395951864 | epot = -15.5227230732682 | etot = -14.6249037421333 +50000 ekin = 0.157428432862217 | erot = 0.764180392178735 | epot = -15.5465125671948 | etot = -14.6249037421538 +51000 ekin = 0.184431879186323 | erot = 0.762987403181098 | epot = -15.572323024545 | etot = -14.6249037421776 +52000 ekin = 0.213559336999553 | erot = 0.761351471408863 | epot = -15.5998145506122 | etot = -14.6249037422038 +53000 ekin = 0.244412677541706 | erot = 0.759300175100794 | epot = -15.6286165948746 | etot = -14.6249037422321 +54000 ekin = 0.276574826726782 | erot = 0.756855909735936 | epot = -15.6583344787253 | etot = -14.6249037422625 +55000 ekin = 0.309607708697251 | erot = 0.754035838659022 | epot = -15.6885472896524 | etot = -14.6249037422961 +56000 ekin = 0.343038597242195 | erot = 0.750852192167276 | epot = -15.7187945317442 | etot = -14.6249037423347 +57000 ekin = 0.376334705011675 | erot = 0.747312289063632 | epot = -15.748550736456 | etot = -14.6249037423806 +58000 ekin = 0.408870193943514 | erot = 0.743417624903406 | epot = -15.7771915612831 | etot = -14.6249037424361 +59000 ekin = 0.439895666476151 | erot = 0.739161690570044 | epot = -15.8039610995489 | etot = -14.6249037425027 +60000 ekin = 0.468524372325882 | erot = 0.734526514748492 | epot = -15.8279546296535 | etot = -14.6249037425791 +61000 ekin = 0.493750804630977 | erot = 0.729479048549992 | epot = -15.8481335958426 | etot = -14.6249037426617 +62000 ekin = 0.514511417905742 | erot = 0.723968952962828 | epot = -15.8633841136118 | etot = -14.6249037427432 +63000 ekin = 0.529785687820863 | erot = 0.717929490923054 | epot = -15.8726189215585 | etot = -14.6249037428146 +64000 ekin = 0.538722043350041 | erot = 0.711282639869802 | epot = -15.8749084260858 | etot = -14.624903742866 +65000 ekin = 0.540763046401972 | erot = 0.703948378732391 | epot = -15.8696151680244 | etot = -14.62490374289 +66000 ekin = 0.535742115227036 | erot = 0.695856780686584 | epot = -15.8565026387959 | etot = -14.6249037428823 +67000 ekin = 0.523930969354304 | erot = 0.68696057843429 | epot = -15.8357952906313 | etot = -14.6249037428428 +68000 ekin = 0.506029704478312 | erot = 0.677245632039928 | epot = -15.8081790792934 | etot = -14.6249037427752 +69000 ekin = 0.483104826200259 | erot = 0.666737270644213 | epot = -15.7747458395309 | etot = -14.6249037426864 +70000 ekin = 0.456490218293525 | erot = 0.655501536742973 | epot = -15.7368954976211 | etot = -14.6249037425846 +71000 ekin = 0.427669918862827 | erot = 0.643641521525979 | epot = -15.696215182867 | etot = -14.6249037424782 +72000 ekin = 0.398160338931837 | erot = 0.631289876690699 | epot = -15.6543539579978 | etot = -14.6249037423753 +73000 ekin = 0.369405258277091 | erot = 0.618599034382457 | epot = -15.6129080349413 | etot = -14.6249037422818 +74000 ekin = 0.342691749042478 | erot = 0.605730669564096 | epot = -15.573326160809 | etot = -14.6249037422024 +75000 ekin = 0.319090526807116 | erot = 0.592845634905565 | epot = -15.5368399038526 | etot = -14.6249037421399 +76000 ekin = 0.299420611427649 | erot = 0.580095163563256 | epot = -15.5044195170865 | etot = -14.6249037420956 +77000 ekin = 0.284235504575202 | erot = 0.567613716752232 | epot = -15.476752963397 | etot = -14.6249037420696 +78000 ekin = 0.273826140866745 | erot = 0.555513536863883 | epot = -15.4542434197916 | etot = -14.624903742061 +79000 ekin = 0.268234635497765 | erot = 0.54388078034531 | epot = -15.437019157912 | etot = -14.6249037420689 +80000 ekin = 0.267272602906572 | erot = 0.532773036269537 | epot = -15.4249493812683 | etot = -14.6249037420922 +81000 ekin = 0.270538934182649 | erot = 0.522218059775401 | epot = -15.417660736088 | etot = -14.62490374213 +82000 ekin = 0.27743457435936 | erot = 0.512213638247992 | epot = -15.414551954789 | etot = -14.6249037421817 +83000 ekin = 0.287175732620383 | erot = 0.502728640569106 | epot = -15.4148081154356 | etot = -14.6249037422461 +84000 ekin = 0.298811175848726 | erot = 0.493705451301405 | epot = -15.4174203694714 | etot = -14.6249037423213 +85000 ekin = 0.311252369949757 | erot = 0.485064122067327 | epot = -15.4212202344208 | etot = -14.6249037424038 +86000 ekin = 0.323325626376074 | erot = 0.476708618160845 | epot = -15.4249379870248 | etot = -14.6249037424879 +87000 ekin = 0.33385179551888 | erot = 0.468535420697723 | epot = -15.4272909587828 | etot = -14.6249037425662 +88000 ekin = 0.341751109758587 | erot = 0.460444399763838 | epot = -15.427099252152 | etot = -14.6249037426296 +89000 ekin = 0.346159825920252 | erot = 0.452351304178841 | epot = -15.4234148727694 | etot = -14.6249037426704 +90000 ekin = 0.346534667470577 | erot = 0.444200535918418 | epot = -15.4156389460721 | etot = -14.6249037426831 +91000 ekin = 0.342715665476236 | erot = 0.435976333753466 | epot = -15.4035957418971 | etot = -14.6249037426674 +92000 ekin = 0.334922715851711 | erot = 0.427710377227768 | epot = -15.3875368357076 | etot = -14.6249037426281 +93000 ekin = 0.323677844434189 | erot = 0.419484336040122 | epot = -15.368065923049 | etot = -14.6249037425747 +94000 ekin = 0.309669782921695 | erot = 0.411426964072737 | epot = -15.3460004895125 | etot = -14.624903742518 +95000 ekin = 0.293600014862055 | erot = 0.403706586473305 | epot = -15.3222103438027 | etot = -14.6249037424673 +96000 ekin = 0.2760582848845 | erot = 0.396520701306389 | epot = -15.297482728618 | etot = -14.6249037424272 +97000 ekin = 0.257464456296026 | erot = 0.390084510983188 | epot = -15.2724527096758 | etot = -14.6249037423966 +98000 ekin = 0.238086767083294 | erot = 0.384619533405776 | epot = -15.24761004286 | etot = -14.6249037423709 +99000 ekin = 0.218116994126189 | erot = 0.380342481668315 | epot = -15.2233632181387 | etot = -14.6249037423442 +100000 ekin = 0.197764845956813 | erot = 0.377453964065525 | epot = -15.2001225523343 | etot = -14.6249037423119 +101000 ekin = 0.177333852671588 | erot = 0.37612662169739 | epot = -15.1783642166417 | etot = -14.6249037422727 +102000 ekin = 0.157255732179676 | erot = 0.376493003927858 | epot = -15.1586524783359 | etot = -14.6249037422283 +103000 ekin = 0.138079925449103 | erot = 0.378634329970109 | epot = -15.1416179976017 | etot = -14.6249037421825 +104000 ekin = 0.120430234291513 | erot = 0.38257179133531 | epot = -15.1279057677667 | etot = -14.6249037421398 +105000 ekin = 0.104946722393699 | erot = 0.388261944551355 | epot = -15.1181124090491 | etot = -14.6249037421041 +106000 ekin = 0.0922291289495077 | erot = 0.395597086392455 | epot = -15.1127299574201 | etot = -14.6249037420781 +107000 ekin = 0.0827918191992449 | erot = 0.404410579138415 | epot = -15.112106140401 | etot = -14.6249037420633 +108000 ekin = 0.0770336430610872 | erot = 0.414486225075909 | epot = -15.116423610197 | etot = -14.62490374206 +109000 ekin = 0.0752213121179505 | erot = 0.425570202879076 | epot = -15.1256952570645 | etot = -14.6249037420675 +110000 ekin = 0.077482636424855 | erot = 0.437383858086389 | epot = -15.1397702365963 | etot = -14.6249037420851 +111000 ekin = 0.0838057148049012 | erot = 0.449635759435866 | epot = -15.1583452163524 | etot = -14.6249037421117 +112000 ekin = 0.094041131771038 | erot = 0.462031808376727 | epot = -15.1809766822944 | etot = -14.6249037421466 +113000 ekin = 0.107905661684216 | erot = 0.47428271886895 | epot = -15.2070921227424 | etot = -14.6249037421893 +114000 ekin = 0.124987416380585 | erot = 0.486108767327206 | epot = -15.2359999259466 | etot = -14.6249037422388 +115000 ekin = 0.144753474421712 | erot = 0.497242253022929 | epot = -15.2668994697393 | etot = -14.6249037422947 +116000 ekin = 0.166561593123338 | erot = 0.507428522970937 | epot = -15.2988938584497 | etot = -14.6249037423555 +117000 ekin = 0.189677527330919 | erot = 0.516426638198595 | epot = -15.3310079079494 | etot = -14.6249037424199 +118000 ekin = 0.213298790897393 | erot = 0.524010758771299 | epot = -15.3622132921543 | etot = -14.6249037424856 +119000 ekin = 0.236584576961686 | erot = 0.529973112381402 | epot = -15.3914614318934 | etot = -14.6249037425503 +120000 ekin = 0.258690301858407 | erot = 0.5341290349257 | epot = -15.4177230793954 | etot = -14.6249037426112 +121000 ekin = 0.278804196533067 | erot = 0.536324108799723 | epot = -15.4400320479983 | etot = -14.6249037426655 +122000 ekin = 0.296182819519644 | erot = 0.536442962870851 | epot = -15.4575295251011 | etot = -14.6249037427106 +123000 ekin = 0.310182446406097 | erot = 0.534418915104283 | epot = -15.4695051042545 | etot = -14.6249037427441 +124000 ekin = 0.320283972930319 | erot = 0.530243389137748 | epot = -15.4754311048325 | etot = -14.6249037427644 +125000 ekin = 0.326110081462518 | erot = 0.523973945236228 | epot = -15.4749877694694 | etot = -14.6249037427707 +126000 ekin = 0.32743470961478 | erot = 0.515739832556742 | epot = -15.468078284934 | etot = -14.6249037427624 +127000 ekin = 0.324186046690464 | erot = 0.505744172152755 | epot = -15.4548339615831 | etot = -14.6249037427398 +128000 ekin = 0.316445106704291 | erot = 0.494262185784872 | epot = -15.4356110351926 | etot = -14.6249037427034 +129000 ekin = 0.304442167762781 | erot = 0.481635256753188 | epot = -15.4109811671702 | etot = -14.6249037426542 +130000 ekin = 0.288552887156539 | erot = 0.468261006625544 | epot = -15.3817176363753 | etot = -14.6249037425933 +131000 ekin = 0.269294696165401 | erot = 0.45457995559872 | epot = -15.3487783942861 | etot = -14.6249037425219 +132000 ekin = 0.247322351785784 | erot = 0.441059661322916 | epot = -15.3132857555505 | etot = -14.6249037424418 +133000 ekin = 0.223419723871666 | erot = 0.428177456066593 | epot = -15.2765009222933 | etot = -14.624903742355 +134000 ekin = 0.19848366631698 | erot = 0.416402982921093 | epot = -15.2397903915024 | etot = -14.6249037422643 +135000 ekin = 0.173495806295277 | erot = 0.406181641002432 | epot = -15.2045811894713 | etot = -14.6249037421736 +136000 ekin = 0.149479658252776 | erot = 0.397919790440761 | epot = -15.1723031907806 | etot = -14.6249037420871 +137000 ekin = 0.127443476996694 | erot = 0.391972186713497 | epot = -15.1443194057198 | etot = -14.6249037420096 +138000 ekin = 0.108312970525399 | erot = 0.38863170083623 | epot = -15.121848413308 | etot = -14.6249037419464 +139000 ekin = 0.0928612988417865 | erot = 0.388121053034643 | epot = -15.1058860937781 | etot = -14.6249037419017 +140000 ekin = 0.0816456573909381 | erot = 0.390586148388578 | epot = -15.0971355476584 | etot = -14.6249037418789 +141000 ekin = 0.074959634987115 | erot = 0.396090706683305 | epot = -15.0959540835502 | etot = -14.6249037418797 +142000 ekin = 0.072808553768854 | erot = 0.404612196534598 | epot = -15.1023244922079 | etot = -14.6249037419044 +143000 ekin = 0.0749117535381453 | erot = 0.416039504837322 | epot = -15.1158550003263 | etot = -14.6249037419509 +144000 ekin = 0.0807320498018154 | erot = 0.430173136684429 | epot = -15.1358089285018 | etot = -14.6249037420155 +145000 ekin = 0.0895290255830711 | erot = 0.44672889393778 | epot = -15.1611616616143 | etot = -14.6249037420935 +146000 ekin = 0.100429851262872 | erot = 0.46534582966922 | epot = -15.1906794231108 | etot = -14.6249037421787 +147000 ekin = 0.112509264558272 | erot = 0.485598823527704 | epot = -15.2230118303508 | etot = -14.6249037422648 +148000 ekin = 0.124869425792311 | erot = 0.507015469189125 | epot = -15.2567886373275 | etot = -14.6249037423461 +149000 ekin = 0.136710750658201 | erot = 0.529096273050756 | epot = -15.2907107661264 | etot = -14.6249037424174 +150000 ekin = 0.147386480805994 | erot = 0.551336607351909 | epot = -15.3236268306334 | etot = -14.6249037424755 +151000 ekin = 0.156436378415923 | erot = 0.573248570644847 | epot = -15.3545886915789 | etot = -14.6249037425181 +152000 ekin = 0.163597998371616 | erot = 0.594380933602504 | epot = -15.3828826745191 | etot = -14.624903742545 +153000 ekin = 0.168796920199645 | erot = 0.614335653334077 | epot = -15.4080363160909 | etot = -14.6249037425571 +154000 ekin = 0.172119667637843 | erot = 0.632779929091333 | epot = -15.4298033392859 | etot = -14.6249037425567 +155000 ekin = 0.173774602206439 | erot = 0.649453329864798 | epot = -15.4481316746178 | etot = -14.6249037425466 +156000 ekin = 0.174046854480218 | erot = 0.664170048550206 | epot = -15.4631206455604 | etot = -14.62490374253 +157000 ekin = 0.17325345101635 | erot = 0.67681676270221 | epot = -15.4749739562283 | etot = -14.6249037425097 +158000 ekin = 0.171704281293994 | erot = 0.687346881267705 | epot = -15.48395490505 | etot = -14.6249037424883 +159000 ekin = 0.169673443700116 | erot = 0.695772131172833 | epot = -15.4903493173403 | etot = -14.6249037424673 +160000 ekin = 0.167383826014799 | erot = 0.702152502586226 | epot = -15.4944400710487 | etot = -14.6249037424476 +161000 ekin = 0.165005624031947 | erot = 0.706585545944227 | epot = -15.4964949124054 | etot = -14.6249037424292 +162000 ekin = 0.162667154471987 | erot = 0.7091959147906 | epot = -15.4967668116741 | etot = -14.6249037424115 +163000 ekin = 0.160474189581708 | erot = 0.710125892129571 | epot = -15.4955038241048 | etot = -14.6249037423935 +164000 ekin = 0.158532578972808 | erot = 0.709527441008673 | epot = -15.4929637623557 | etot = -14.6249037423742 +165000 ekin = 0.156968465370873 | erot = 0.707556101120943 | epot = -15.4894283088449 | etot = -14.624903742353 +166000 ekin = 0.155941053191322 | erot = 0.704366832057858 | epot = -15.4852116275794 | etot = -14.6249037423302 +167000 ekin = 0.15564449680974 | erot = 0.700111698658167 | epot = -15.4806599377741 | etot = -14.6249037423062 +168000 ekin = 0.156297672988367 | erot = 0.694939119112688 | epot = -15.4761405343834 | etot = -14.6249037422823 +169000 ekin = 0.158122923325633 | erot = 0.688994262093866 | epot = -15.4720209276801 | etot = -14.6249037422606 +170000 ekin = 0.161316852937839 | erot = 0.682420091513715 | epot = -15.4686406866943 | etot = -14.6249037422428 +171000 ekin = 0.166017619146964 | erot = 0.675358520304694 | epot = -15.4662798816826 | etot = -14.6249037422309 +172000 ekin = 0.172273671159624 | erot = 0.667951149520755 | epot = -15.465128562907 | etot = -14.6249037422266 +173000 ekin = 0.180018623556126 | erot = 0.660339136127817 | epot = -15.465261501915 | etot = -14.624903742231 +174000 ekin = 0.189056055744959 | erot = 0.652661851831919 | epot = -15.4666216498214 | etot = -14.6249037422446 +175000 ekin = 0.199056860650102 | erot = 0.645054167286212 | epot = -15.4690147702031 | etot = -14.6249037422668 +176000 ekin = 0.209570701317496 | erot = 0.637642422787083 | epot = -15.4721168664013 | etot = -14.6249037422968 +177000 ekin = 0.220052442974529 | erot = 0.630539423737744 | epot = -15.4754956090444 | etot = -14.6249037423321 +178000 ekin = 0.229904071991068 | erot = 0.623839102439468 | epot = -15.4786469168001 | etot = -14.6249037423696 +179000 ekin = 0.238532114427838 | erot = 0.617611757778078 | epot = -15.4810476146109 | etot = -14.624903742405 +180000 ekin = 0.245419064060145 | erot = 0.611900922402911 | epot = -15.4822237288958 | etot = -14.6249037424328 +181000 ekin = 0.250203926055637 | erot = 0.606722796615544 | epot = -15.4818304651187 | etot = -14.6249037424476 +182000 ekin = 0.252761402919458 | erot = 0.602068750132192 | epot = -15.4797338954962 | etot = -14.6249037424445 +183000 ekin = 0.253262634973987 | erot = 0.597910660168958 | epot = -15.4760770375644 | etot = -14.6249037424214 +184000 ekin = 0.252195762131854 | erot = 0.594208023727366 | epot = -15.4713075282391 | etot = -14.6249037423799 +185000 ekin = 0.250326113306337 | erot = 0.590915179672999 | epot = -15.4661450353057 | etot = -14.6249037423263 +186000 ekin = 0.248586758541696 | erot = 0.587986907734991 | epot = -15.4614774085483 | etot = -14.6249037422716 +187000 ekin = 0.247909630265907 | erot = 0.585381224304124 | epot = -15.4581945967987 | etot = -14.6249037422287 +188000 ekin = 0.249029052394555 | erot = 0.583059148734203 | epot = -15.4569919433383 | etot = -14.6249037422095 +189000 ekin = 0.25230380318116 | erot = 0.580982165410166 | epot = -15.4581897108133 | etot = -14.624903742222 +190000 ekin = 0.257603763515512 | erot = 0.579108718145525 | epot = -15.4616162239286 | etot = -14.6249037422675 +191000 ekin = 0.264292655598072 | erot = 0.577391223759195 | epot = -15.4665876216979 | etot = -14.6249037423406 +192000 ekin = 0.271315385056371 | erot = 0.575774831089445 | epot = -15.4719939585754 | etot = -14.6249037424296 +193000 ekin = 0.277374539132726 | erot = 0.574198584868558 | epot = -15.4764768665205 | etot = -14.6249037425192 +194000 ekin = 0.281161076019698 | erot = 0.572598913484966 | epot = -15.4786637320983 | etot = -14.6249037425936 +195000 ekin = 0.28159263734721 | erot = 0.570914645865857 | epot = -15.4774110258526 | etot = -14.6249037426396 +196000 ekin = 0.278011867235767 | erot = 0.569092314484949 | epot = -15.4720079243697 | etot = -14.624903742649 +197000 ekin = 0.270307527593016 | erot = 0.567090473640134 | epot = -15.4623017438535 | etot = -14.6249037426204 +198000 ekin = 0.258940359976181 | erot = 0.564882125458909 | epot = -15.4487262279932 | etot = -14.6249037425581 +199000 ekin = 0.244877476699608 | erot = 0.562454912721969 | epot = -15.432236131893 | etot = -14.6249037424714 +200000 ekin = 0.229456931019031 | erot = 0.559809284042109 | epot = -15.4141699574328 | etot = -14.6249037423717 +201000 ekin = 0.214214012279214 | erot = 0.556955381706857 | epot = -15.396073136257 | etot = -14.6249037422709 +202000 ekin = 0.200701376135343 | erot = 0.553909032488835 | epot = -15.3795141508038 | etot = -14.6249037421796 +203000 ekin = 0.190329688711031 | erot = 0.550687503827458 | epot = -15.3659209346438 | etot = -14.6249037421053 +204000 ekin = 0.184246973275431 | erot = 0.547306655839924 | epot = -15.3564573711681 | etot = -14.6249037420528 +205000 ekin = 0.183262973705765 | erot = 0.543779043729182 | epot = -15.3519457594592 | etot = -14.6249037420242 +206000 ekin = 0.187816949073314 | erot = 0.5401134327365 | epot = -15.3528341238289 | etot = -14.6249037420191 +207000 ekin = 0.197980929490155 | erot = 0.536315658388532 | epot = -15.3592003299141 | etot = -14.6249037420354 +208000 ekin = 0.213487612676859 | erot = 0.532390498207104 | epot = -15.3707818529543 | etot = -14.6249037420704 +209000 ekin = 0.23377236271188 | erot = 0.528344018724915 | epot = -15.3870201235577 | etot = -14.6249037421209 +210000 ekin = 0.258021408691598 | erot = 0.524185756556645 | epot = -15.4071109074321 | etot = -14.6249037421838 +211000 ekin = 0.285222208429149 | erot = 0.519930104708152 | epot = -15.4300560553932 | etot = -14.6249037422559 +212000 ekin = 0.314215813604078 | erot = 0.515596398128299 | epot = -15.454715954066 | etot = -14.6249037423336 +213000 ekin = 0.343753634042999 | erot = 0.511207450608694 | epot = -15.4798648270648 | etot = -14.6249037424131 +214000 ekin = 0.372561594269383 | erot = 0.506786560075164 | epot = -15.5042518968341 | etot = -14.6249037424896 +215000 ekin = 0.399412456461965 | erot = 0.502353347158559 | epot = -15.5266695461789 | etot = -14.6249037425584 +216000 ekin = 0.423202666202795 | erot = 0.497919155943979 | epot = -15.5460255647614 | etot = -14.6249037426146 +217000 ekin = 0.443025226539309 | erot = 0.49348301367888 | epot = -15.561411982873 | etot = -14.6249037426548 +218000 ekin = 0.458227302378268 | erot = 0.48902929485633 | epot = -15.5721603399116 | etot = -14.624903742677 +219000 ekin = 0.468443019183614 | erot = 0.484528125251351 | epot = -15.5778748871154 | etot = -14.6249037426804 +220000 ekin = 0.473598483116428 | erot = 0.479939108990727 | epot = -15.5784413347736 | etot = -14.6249037426664 +221000 ekin = 0.473894168318623 | erot = 0.475218183432471 | epot = -15.5740160943877 | etot = -14.6249037426366 +222000 ekin = 0.469774014049581 | erot = 0.470326483973439 | epot = -15.5650042406161 | etot = -14.6249037425931 +223000 ekin = 0.461887320397625 | erot = 0.465239349169327 | epot = -15.5520304121052 | etot = -14.6249037425383 +224000 ekin = 0.451041336422898 | erot = 0.459953336121568 | epot = -15.5358984150205 | etot = -14.6249037424761 +225000 ekin = 0.438137198423164 | erot = 0.454489515561359 | epot = -15.5175304563962 | etot = -14.6249037424117 +226000 ekin = 0.424086332826599 | erot = 0.448892294163476 | epot = -15.4978823693417 | etot = -14.6249037423516 +227000 ekin = 0.409717105195494 | erot = 0.443224250669919 | epot = -15.4778450981669 | etot = -14.6249037423015 +228000 ekin = 0.395692916861841 | erot = 0.437558473222699 | epot = -15.4581551323495 | etot = -14.624903742265 +229000 ekin = 0.382463318564939 | erot = 0.431970318931165 | epot = -15.4393373797388 | etot = -14.6249037422427 +230000 ekin = 0.37025811673091 | erot = 0.426530223272703 | epot = -15.4216920822363 | etot = -14.6249037422326 +231000 ekin = 0.359118625017792 | erot = 0.42129844029256 | epot = -15.4053208075418 | etot = -14.6249037422314 +232000 ekin = 0.348949729121723 | erot = 0.416321816462675 | epot = -15.3901752878201 | etot = -14.6249037422357 +233000 ekin = 0.339575284188518 | erot = 0.411632247273729 | epot = -15.3761112737048 | etot = -14.6249037422426 +234000 ekin = 0.330784909163637 | erot = 0.407246384303507 | epot = -15.3629350357173 | etot = -14.6249037422502 +235000 ekin = 0.322367248495492 | erot = 0.403166248673538 | epot = -15.3504372394263 | etot = -14.6249037422572 +236000 ekin = 0.314129851889848 | erot = 0.399380677843492 | epot = -15.3384142719969 | etot = -14.6249037422636 +237000 ekin = 0.305908300165184 | erot = 0.395867600047875 | epot = -15.3266796424821 | etot = -14.624903742269 +238000 ekin = 0.297568064658136 | erot = 0.392597157204584 | epot = -15.3150689641364 | etot = -14.6249037422737 +239000 ekin = 0.289002756415172 | erot = 0.389535643317114 | epot = -15.3034421420096 | etot = -14.6249037422774 +240000 ekin = 0.280132201614914 | erot = 0.386650129641556 | epot = -15.2916860735363 | etot = -14.6249037422798 +241000 ekin = 0.270903172980511 | erot = 0.383913574227165 | epot = -15.2797204894881 | etot = -14.6249037422804 +242000 ekin = 0.261294311102232 | erot = 0.381310019034049 | epot = -15.2675080724143 | etot = -14.6249037422781 +243000 ekin = 0.251325265434219 | erot = 0.378839435319532 | epot = -15.2550684430252 | etot = -14.6249037422715 +244000 ekin = 0.241068460184283 | erot = 0.376521662813082 | epot = -15.2424938652572 | etot = -14.6249037422598 +245000 ekin = 0.230660579660644 | erot = 0.374398842117291 | epot = -15.2299631640205 | etot = -14.6249037422425 +246000 ekin = 0.220310176855083 | erot = 0.372535772164452 | epot = -15.217749691239 | etot = -14.6249037422195 +247000 ekin = 0.210297920408214 | erot = 0.371017759432552 | epot = -15.2062194220322 | etot = -14.6249037421914 +248000 ekin = 0.200966973970082 | erot = 0.36994577990608 | epot = -15.1958164960362 | etot = -14.6249037421601 +249000 ekin = 0.192702752056133 | erot = 0.369429135338683 | epot = -15.1870356295227 | etot = -14.6249037421279 +250000 ekin = 0.185903524092239 | erot = 0.369576201101353 | epot = -15.1803834672915 | etot = -14.6249037420979 +251000 ekin = 0.180945546219151 | erot = 0.370484246994623 | epot = -15.1763335352865 | etot = -14.6249037420727 +252000 ekin = 0.178147956309189 | erot = 0.372229589272153 | epot = -15.1752812876364 | etot = -14.624903742055 +253000 ekin = 0.177743031464987 | erot = 0.374859230992971 | epot = -15.1775060045044 | etot = -14.6249037420464 +254000 ekin = 0.179856300054645 | erot = 0.378385037101156 | epot = -15.1831450792033 | etot = -14.6249037420475 +255000 ekin = 0.184498455786156 | erot = 0.382781080046288 | epot = -15.1921832778908 | etot = -14.6249037420584 +256000 ekin = 0.191568141872831 | erot = 0.387983970946124 | epot = -15.2044558548971 | etot = -14.6249037420782 +257000 ekin = 0.20086208487434 | erot = 0.39389562099376 | epot = -15.2196614479739 | etot = -14.6249037421058 +258000 ekin = 0.212087875566807 | erot = 0.400387498987271 | epot = -15.2373791166947 | etot = -14.6249037421406 +259000 ekin = 0.224875306192123 | erot = 0.407305396776656 | epot = -15.2570844451507 | etot = -14.6249037421819 +260000 ekin = 0.238784314763303 | erot = 0.414473950040634 | epot = -15.2781620070332 | etot = -14.6249037422292 +261000 ekin = 0.253310397642086 | erot = 0.421700596682803 | epot = -15.2999147366071 | etot = -14.6249037422822 +262000 ekin = 0.26789075041242 | erot = 0.428779149458854 | epot = -15.3215736422117 | etot = -14.6249037423404 +263000 ekin = 0.281915541778016 | erot = 0.435493571930236 | epot = -15.3423128561104 | etot = -14.6249037424021 +264000 ekin = 0.294748319449364 | erot = 0.441622773940569 | epot = -15.3612748358549 | etot = -14.624903742465 +265000 ekin = 0.305757851305535 | erot = 0.446947232466421 | epot = -15.3776088262975 | etot = -14.6249037425255 +266000 ekin = 0.314361275702592 | erot = 0.451257984268131 | epot = -15.3905230025502 | etot = -14.6249037425794 +267000 ekin = 0.320075758814341 | erot = 0.454368036195608 | epot = -15.399347537632 | etot = -14.624903742622 +268000 ekin = 0.322573111286139 | erot = 0.456125517717021 | epot = -15.4036023716517 | etot = -14.6249037426486 +269000 ekin = 0.321728949457285 | erot = 0.456427019950081 | epot = -15.4030597120627 | etot = -14.6249037426554 +270000 ekin = 0.317655198203759 | erot = 0.455228696070215 | epot = -15.397787636915 | etot = -14.624903742641 +271000 ekin = 0.310703151367757 | erot = 0.452552178356157 | epot = -15.3881590723317 | etot = -14.6249037426077 +272000 ekin = 0.3014262335366 | erot = 0.448482664562447 | epot = -15.37481264066 | etot = -14.624903742561 +273000 ekin = 0.290499502093233 | erot = 0.443158007811504 | epot = -15.3585612524143 | etot = -14.6249037425096 +274000 ekin = 0.278606962225926 | erot = 0.436750209658098 | epot = -15.3402609143472 | etot = -14.6249037424632 +275000 ekin = 0.266323480340475 | erot = 0.429443553159133 | epot = -15.320670775929 | etot = -14.6249037424294 +276000 ekin = 0.254026977157675 | erot = 0.421415402005373 | epot = -15.3003461215741 | etot = -14.6249037424111 +277000 ekin = 0.241871064453077 | erot = 0.412825312322701 | epot = -15.2796001191813 | etot = -14.6249037424055 +278000 ekin = 0.229828041579266 | erot = 0.403815416630584 | epot = -15.2585472006154 | etot = -14.6249037424055 +279000 ekin = 0.217786141145793 | erot = 0.394521119097645 | epot = -15.2372110026455 | etot = -14.6249037424021 +280000 ekin = 0.205666064593437 | erot = 0.385087703032635 | epot = -15.2156575100138 | etot = -14.6249037423877 +281000 ekin = 0.193518604274061 | erot = 0.375686870763365 | epot = -15.1941092173957 | etot = -14.6249037423582 +282000 ekin = 0.18157672074763 | erot = 0.366527860022155 | epot = -15.1730083230837 | etot = -14.624903742314 +283000 ekin = 0.170254050626075 | erot = 0.357859944224688 | epot = -15.1530177371095 | etot = -14.6249037422587 +284000 ekin = 0.160098631070491 | erot = 0.349965713706295 | epot = -15.1349680869751 | etot = -14.6249037421983 +285000 ekin = 0.151720356670846 | erot = 0.34314662552044 | epot = -15.1197707243306 | etot = -14.6249037421394 +286000 ekin = 0.145712559183964 | erot = 0.337703485421193 | epot = -15.1083197866929 | etot = -14.6249037420878 +287000 ekin = 0.142584250545026 | erot = 0.333914836093095 | epot = -15.1014028286861 | etot = -14.624903742048 +288000 ekin = 0.1427129413407 | erot = 0.33201595204283 | epot = -15.0996326354059 | etot = -14.6249037420224 +289000 ekin = 0.146320998448507 | erot = 0.332180585090171 | epot = -15.1034053255506 | etot = -14.6249037420119 +290000 ekin = 0.153472816921105 | erot = 0.334506983379138 | epot = -15.1128835423165 | etot = -14.6249037420163 +291000 ekin = 0.164086465662505 | erot = 0.339009144348392 | epot = -15.1279993520451 | etot = -14.6249037420342 +292000 ekin = 0.177952173600193 | erot = 0.345613807734964 | epot = -15.1484697233995 | etot = -14.6249037420643 +293000 ekin = 0.194750859968512 | erot = 0.354163344443286 | epot = -15.1738179465169 | etot = -14.6249037421051 +294000 ekin = 0.214068309158811 | erot = 0.364424408222176 | epot = -15.2033964595362 | etot = -14.6249037421552 +295000 ekin = 0.235403710402673 | erot = 0.376101928511166 | epot = -15.2364093811272 | etot = -14.6249037422133 +296000 ekin = 0.258174229752594 | erot = 0.388857685536638 | epot = -15.2719356575669 | etot = -14.6249037422777 +297000 ekin = 0.28171936013486 | erot = 0.402332315571688 | epot = -15.308955418053 | etot = -14.6249037423465 +298000 ekin = 0.30530968452295 | erot = 0.416169191335505 | epot = -15.3463826182751 | etot = -14.6249037424166 +299000 ekin = 0.328164426016042 | erot = 0.430038291827055 | epot = -15.3831064603285 | etot = -14.6249037424854 +300000 ekin = 0.349480947254597 | erot = 0.443657997414049 | epot = -15.4180426872175 | etot = -14.6249037425489 +301000 ekin = 0.368477349758915 | erot = 0.456812763608253 | epot = -15.4501938559697 | etot = -14.6249037426025 +302000 ekin = 0.384446573101029 | erot = 0.469364841860584 | epot = -15.478715157604 | etot = -14.6249037426423 +303000 ekin = 0.396817065634643 | erot = 0.481258609604428 | epot = -15.5029794179037 | etot = -14.6249037426647 +304000 ekin = 0.405211709647263 | erot = 0.492516637287232 | epot = -15.5226320896016 | etot = -14.6249037426671 +305000 ekin = 0.409494186866275 | erot = 0.503227368869637 | epot = -15.5376252983854 | etot = -14.6249037426495 +306000 ekin = 0.409791521883174 | erot = 0.513525227982492 | epot = -15.5482204924795 | etot = -14.6249037426138 +307000 ekin = 0.406484029568133 | erot = 0.523565033268022 | epot = -15.554952805401 | etot = -14.6249037425649 +308000 ekin = 0.400159443094258 | erot = 0.533493670193094 | epot = -15.5585568557967 | etot = -14.6249037425093 +309000 ekin = 0.391535685674106 | erot = 0.543422788904079 | epot = -15.5598622170332 | etot = -14.624903742455 +310000 ekin = 0.381364662750139 | erot = 0.553406603763137 | epot = -15.5596750089224 | etot = -14.6249037424091 +311000 ekin = 0.370335174701307 | erot = 0.563428434508751 | epot = -15.5586673515872 | etot = -14.6249037423771 +312000 ekin = 0.358994462074446 | erot = 0.573398378860501 | epot = -15.5572965832962 | etot = -14.6249037423613 +313000 ekin = 0.347704062022306 | erot = 0.583162598674582 | epot = -15.5557704030575 | etot = -14.6249037423606 +314000 ekin = 0.336637402906986 | erot = 0.592522528333631 | epot = -15.5540636736117 | etot = -14.624903742371 +315000 ekin = 0.325816357219225 | erot = 0.601260411440956 | epot = -15.5519805110472 | etot = -14.624903742387 +316000 ekin = 0.315175012816655 | erot = 0.609166451967456 | epot = -15.5492452071862 | etot = -14.6249037424021 +317000 ekin = 0.304633856553691 | erot = 0.616062831071924 | epot = -15.5456004300362 | etot = -14.6249037424106 +318000 ekin = 0.294167456686513 | erot = 0.62182086663663 | epot = -15.5408920657322 | etot = -14.624903742409 +319000 ekin = 0.283852816310304 | erot = 0.626369338623922 | epot = -15.5351258973303 | etot = -14.624903742396 +320000 ekin = 0.273891844373217 | erot = 0.629693948583815 | epot = -15.5284895353292 | etot = -14.6249037423721 +321000 ekin = 0.264607615830326 | erot = 0.631829520444979 | epot = -15.5213408786153 | etot = -14.62490374234 +322000 ekin = 0.256418665980307 | erot = 0.632847556381831 | epot = -15.5141699646654 | etot = -14.6249037423032 +323000 ekin = 0.249797892887523 | erot = 0.632842055921361 | epot = -15.5075436910745 | etot = -14.6249037422657 +324000 ekin = 0.245223011939351 | erot = 0.631916211662891 | epot = -15.5020429658331 | etot = -14.6249037422309 +325000 ekin = 0.243124676660684 | erot = 0.630171930979688 | epot = -15.4982003498434 | etot = -14.624903742203 +326000 ekin = 0.243837159968099 | erot = 0.627703310196172 | epot = -15.4964442123488 | etot = -14.6249037421845 +327000 ekin = 0.247555458534595 | erot = 0.624594349329669 | epot = -15.4970535500421 | etot = -14.6249037421778 +328000 ekin = 0.254302069317299 | erot = 0.620920422826771 | epot = -15.5001262343279 | etot = -14.6249037421838 +329000 ekin = 0.263906382978619 | erot = 0.616752378549859 | epot = -15.5055625037313 | etot = -14.6249037422028 +330000 ekin = 0.275999298196813 | erot = 0.612161709808654 | epot = -15.5130647502395 | etot = -14.624903742234 +331000 ekin = 0.290024872454789 | erot = 0.607225138478484 | epot = -15.5221537532086 | etot = -14.6249037422753 +332000 ekin = 0.305269328205604 | erot = 0.602027230533244 | epot = -15.5322003010627 | etot = -14.6249037423238 +333000 ekin = 0.320905611375339 | erot = 0.596660303338559 | epot = -15.5424696570899 | etot = -14.624903742376 +334000 ekin = 0.33604943896321 | erot = 0.591221710457376 | epot = -15.5521748918485 | etot = -14.6249037424279 +335000 ekin = 0.349821102707738 | erot = 0.585809355783106 | epot = -15.5605342009668 | etot = -14.624903742476 +336000 ekin = 0.361406827299164 | erot = 0.580516763971287 | epot = -15.5668273337868 | etot = -14.6249037425163 +337000 ekin = 0.370114335989308 | erot = 0.575429096256479 | epot = -15.5704471747923 | etot = -14.6249037425465 +338000 ekin = 0.375418963131897 | erot = 0.570621177508977 | epot = -15.5709438832049 | etot = -14.624903742564 +339000 ekin = 0.37699830668418 | erot = 0.566157982091382 | epot = -15.568060031343 | etot = -14.6249037425674 +340000 ekin = 0.374754278532065 | erot = 0.562097189039008 | epot = -15.5617552101272 | etot = -14.6249037425561 +341000 ekin = 0.368821588409643 | erot = 0.558493134368575 | epot = -15.5522184653083 | etot = -14.62490374253 +342000 ekin = 0.359561251230613 | erot = 0.555400700218343 | epot = -15.5398656939398 | etot = -14.6249037424909 +343000 ekin = 0.34753785325451 | erot = 0.55287778591816 | epot = -15.5253193816136 | etot = -14.6249037424409 +344000 ekin = 0.33348037496383 | erot = 0.55098526840084 | epot = -15.5093693857485 | etot = -14.6249037423838 +345000 ekin = 0.318228359784329 | erot = 0.549783918348214 | epot = -15.4929160204567 | etot = -14.6249037423241 +346000 ekin = 0.302667555547452 | erot = 0.54932843011035 | epot = -15.4768997279244 | etot = -14.6249037422666 +347000 ekin = 0.287661057443402 | erot = 0.549659363310377 | epot = -15.4622241629697 | etot = -14.6249037422159 +348000 ekin = 0.273982878354199 | erot = 0.550794243902694 | epot = -15.4496808644332 | etot = -14.6249037421763 +349000 ekin = 0.262260631617831 | erot = 0.552719272009444 | epot = -15.4398836457781 | etot = -14.6249037421509 +350000 ekin = 0.252932884528162 | erot = 0.555383042233064 | epot = -15.4332196689026 | etot = -14.6249037421414 +351000 ekin = 0.246225113234554 | erot = 0.558693418765032 | epot = -15.4298222741477 | etot = -14.6249037421482 +352000 ekin = 0.242146418558272 | erot = 0.56251834442516 | epot = -15.4295685051533 | etot = -14.6249037421699 +353000 ekin = 0.240507191582667 | erot = 0.566690733134521 | epot = -15.4321016669209 | etot = -14.6249037422037 +354000 ekin = 0.240955911174045 | erot = 0.571016874086999 | epot = -15.436876527507 | etot = -14.6249037422459 +355000 ekin = 0.243030568944153 | erot = 0.575286990707781 | epot = -15.4432213019441 | etot = -14.6249037422922 +356000 ekin = 0.246218336341581 | erot = 0.579286102670368 | epot = -15.4504081813502 | etot = -14.6249037423382 +357000 ekin = 0.250015504867143 | erot = 0.582803084083675 | epot = -15.4577223313313 | etot = -14.6249037423804 +358000 ekin = 0.253980003728345 | erot = 0.585636256510411 | epot = -15.4645200026548 | etot = -14.6249037424161 +359000 ekin = 0.257771924238285 | erot = 0.587595069854159 | epot = -15.470270736536 | etot = -14.6249037424435 +360000 ekin = 0.261178006692362 | erot = 0.588498175296126 | epot = -15.4745799244509 | etot = -14.6249037424624 +361000 ekin = 0.264121303803865 | erot = 0.588169931158578 | epot = -15.4771949774352 | etot = -14.6249037424728 +362000 ekin = 0.266656268947586 | erot = 0.586437607933159 | epot = -15.4779976193564 | etot = -14.6249037424757 +363000 ekin = 0.268947338173594 | erot = 0.583131261385069 | epot = -15.4769823420319 | etot = -14.6249037424733 +364000 ekin = 0.271226723299151 | erot = 0.578087502910549 | epot = -15.4742179686787 | etot = -14.624903742469 +365000 ekin = 0.273728224388467 | erot = 0.571157191000871 | epot = -15.4697891578569 | etot = -14.6249037424676 +366000 ekin = 0.276601570519792 | erot = 0.562216266683795 | epot = -15.4637215796778 | etot = -14.6249037424742 +367000 ekin = 0.279824898676098 | erot = 0.551178529879434 | epot = -15.4559071710478 | etot = -14.6249037424923 +368000 ekin = 0.283144751011445 | erot = 0.538009090150866 | epot = -15.4460575836835 | etot = -14.6249037425212 +369000 ekin = 0.286073979195581 | erot = 0.522737270878923 | epot = -15.4337149926306 | etot = -14.6249037425561 +370000 ekin = 0.287962637923446 | erot = 0.505467651700438 | epot = -15.4183340322116 | etot = -14.6249037425877 +371000 ekin = 0.288129562577258 | erot = 0.486387667907668 | epot = -15.3994209730903 | etot = -14.6249037426054 +372000 ekin = 0.286016270828658 | erot = 0.46576999808234 | epot = -15.3766900115119 | etot = -14.6249037426009 +373000 ekin = 0.28131449291777 | erot = 0.44396824694377 | epot = -15.3501864824323 | etot = -14.6249037425708 +374000 ekin = 0.274029637541844 | erot = 0.421405384814399 | epot = -15.3203387648735 | etot = -14.6249037425173 +375000 ekin = 0.264468317324484 | erot = 0.398555847613824 | epot = -15.2879279073849 | etot = -14.6249037424466 +376000 ekin = 0.253165169268526 | erot = 0.375923572597148 | epot = -15.2539924842331 | etot = -14.6249037423675 +377000 ekin = 0.240780733675043 | erot = 0.354018931407531 | epot = -15.2197034073705 | etot = -14.6249037422879 +378000 ekin = 0.228003530693319 | erot = 0.333337224178132 | epot = -15.1862444970855 | etot = -14.624903742214 +379000 ekin = 0.215478669427759 | erot = 0.314340303318484 | epot = -15.1547227148953 | etot = -14.624903742149 +380000 ekin = 0.203769466320592 | erot = 0.297441561968215 | epot = -15.1261147703835 | etot = -14.6249037420947 +381000 ekin = 0.193344913038784 | erot = 0.28299357961111 | epot = -15.1012422347014 | etot = -14.6249037420515 +382000 ekin = 0.184579097116762 | erot = 0.271277560103732 | epot = -15.0807603992407 | etot = -14.6249037420202 +383000 ekin = 0.177749902922565 | erot = 0.262494318474771 | epot = -15.0651479633987 | etot = -14.6249037420014 +384000 ekin = 0.173031383434342 | erot = 0.256757595375907 | epot = -15.0546927208061 | etot = -14.6249037419958 +385000 ekin = 0.170483112154611 | erot = 0.254091341095815 | epot = -15.049478195254 | etot = -14.6249037420036 +386000 ekin = 0.170046361592112 | erot = 0.254432809989126 | epot = -15.0493829136047 | etot = -14.6249037420235 +387000 ekin = 0.171558026226825 | erot = 0.257642587604582 | epot = -15.0541043558832 | etot = -14.6249037420518 +388000 ekin = 0.174787865438713 | erot = 0.263521131369935 | epot = -15.0632127388923 | etot = -14.6249037420836 +389000 ekin = 0.179494526901415 | erot = 0.271829477565432 | epot = -15.0762277465806 | etot = -14.6249037421138 +390000 ekin = 0.185484901052056 | erot = 0.282310127810448 | epot = -15.0926987710007 | etot = -14.6249037421382 +391000 ekin = 0.192654775275645 | erot = 0.294703495235847 | epot = -15.1122620126676 | etot = -14.6249037421561 +392000 ekin = 0.200990711955422 | erot = 0.308756153372483 | epot = -15.1346506074986 | etot = -14.6249037421707 +393000 ekin = 0.210524629688135 | erot = 0.324219483680835 | epot = -15.1596478555569 | etot = -14.624903742188 +394000 ekin = 0.221250398117909 | erot = 0.340840530849171 | epot = -15.1869946711819 | etot = -14.6249037422148 +395000 ekin = 0.233028912153377 | erot = 0.358349828150776 | epot = -15.2162824825608 | etot = -14.6249037422566 +396000 ekin = 0.24551683484774 | erot = 0.376452447323546 | epot = -15.246873024486 | etot = -14.6249037423147 +397000 ekin = 0.258149646288765 | erot = 0.394827815017102 | epot = -15.277881203691 | etot = -14.6249037423851 +398000 ekin = 0.270192540269911 | erot = 0.413141033371924 | epot = -15.3082373161009 | etot = -14.624903742459 +399000 ekin = 0.280849396853359 | erot = 0.431064534842246 | epot = -15.3368176742213 | etot = -14.6249037425257 +400000 ekin = 0.289399657315015 | erot = 0.448305349544995 | epot = -15.3626087494354 | etot = -14.6249037425754 +401000 ekin = 0.295323233787434 | erot = 0.464631356381723 | epot = -15.3848583327708 | etot = -14.6249037426017 +402000 ekin = 0.298377750400983 | erot = 0.479890206670516 | epot = -15.403171699675 | etot = -14.6249037426035 +403000 ekin = 0.298608046776455 | erot = 0.49401684483596 | epot = -15.4175286341975 | etot = -14.6249037425851 +404000 ekin = 0.296288720275777 | erot = 0.507028747324647 | epot = -15.4282212101546 | etot = -14.6249037425541 +405000 ekin = 0.291819450890444 | erot = 0.519011022290083 | epot = -15.4357342157004 | etot = -14.6249037425198 +406000 ekin = 0.285604695316647 | erot = 0.530095491696055 | epot = -15.4406039295028 | etot = -14.6249037424901 +407000 ekin = 0.2779517950128 | erot = 0.540438449781317 | epot = -15.4432939872644 | etot = -14.6249037424703 +408000 ekin = 0.269015012492784 | erot = 0.550201084797022 | epot = -15.4441198397505 | etot = -14.6249037424607 +409000 ekin = 0.258799683407146 | erot = 0.559535019811769 | epot = -15.4432384456767 | etot = -14.6249037424578 +410000 ekin = 0.247223943172528 | erot = 0.568573648692213 | epot = -15.4407013343199 | etot = -14.6249037424552 +411000 ekin = 0.234219542826923 | erot = 0.577428429926601 | epot = -15.4365517151993 | etot = -14.6249037424458 +412000 ekin = 0.219842320368698 | erot = 0.586188386128906 | epot = -15.4309344489214 | etot = -14.6249037424238 +413000 ekin = 0.20435994837526 | erot = 0.594920843620994 | epot = -15.4241845343832 | etot = -14.6249037423869 +414000 ekin = 0.188290368309867 | erot = 0.603671832826878 | epot = -15.4168659434732 | etot = -14.6249037423364 +415000 ekin = 0.17237708181712 | erot = 0.6124653242919 | epot = -15.4097461483873 | etot = -14.6249037422783 +416000 ekin = 0.157503657631228 | erot = 0.621301324615769 | epot = -15.4037087244679 | etot = -14.6249037422209 +417000 ekin = 0.144565276806289 | erot = 0.630153567597092 | epot = -15.399622586577 | etot = -14.6249037421736 +418000 ekin = 0.134326161306418 | erot = 0.638967960411968 | epot = -15.398197863863 | etot = -14.6249037421446 +419000 ekin = 0.127295713867183 | erot = 0.647663024756225 | epot = -15.3998624807619 | etot = -14.6249037421385 +420000 ekin = 0.123652074079106 | erot = 0.656133267678458 | epot = -15.4046890839134 | etot = -14.6249037421558 +421000 ekin = 0.123230332545554 | erot = 0.664256043547071 | epot = -15.4123901182848 | etot = -14.6249037421922 +422000 ekin = 0.125576493084721 | erot = 0.671901405101286 | epot = -15.4223816404263 | etot = -14.6249037422402 +423000 ekin = 0.130051930466301 | erot = 0.678943694027942 | epot = -15.4338993667852 | etot = -14.6249037422909 +424000 ekin = 0.135961143238876 | erot = 0.685273086227244 | epot = -15.4461379718019 | etot = -14.6249037423358 +425000 ekin = 0.142671659965505 | erot = 0.69080498381162 | epot = -15.4583803861461 | etot = -14.624903742369 +426000 ekin = 0.149699767318722 | erot = 0.695485561348404 | epot = -15.4700890710554 | etot = -14.6249037423883 +427000 ekin = 0.156747049208244 | erot = 0.699292628464214 | epot = -15.4809434200673 | etot = -14.6249037423948 +428000 ekin = 0.163686553654253 | erot = 0.702231990285515 | epot = -15.4908222863323 | etot = -14.6249037423925 +429000 ekin = 0.170509683514413 | erot = 0.70433031530151 | epot = -15.4997437412025 | etot = -14.6249037423866 +430000 ekin = 0.177252892951188 | erot = 0.705626025883397 | epot = -15.507782661217 | etot = -14.6249037423824 +431000 ekin = 0.183925691222352 | erot = 0.706159951516081 | epot = -15.5149893851221 | etot = -14.6249037423836 +432000 ekin = 0.190457851079565 | erot = 0.70596688379378 | epot = -15.5213284772654 | etot = -14.6249037423921 +433000 ekin = 0.196676887388984 | erot = 0.705069371776661 | epot = -15.5266500015729 | etot = -14.6249037424073 +434000 ekin = 0.202317433899364 | erot = 0.703474477741261 | epot = -15.5306956540676 | etot = -14.624903742427 +435000 ekin = 0.207056046506538 | erot = 0.701173837003675 | epot = -15.533133625958 | etot = -14.6249037424478 +436000 ekin = 0.210560164856777 | erot = 0.698146912242834 | epot = -15.5336108195658 | etot = -14.6249037424662 +437000 ekin = 0.212539330538657 | erot = 0.69436686481977 | epot = -15.5318099378375 | etot = -14.6249037424791 +438000 ekin = 0.212789433625669 | erot = 0.689808070113577 | epot = -15.5275012462234 | etot = -14.6249037424842 +439000 ekin = 0.211224885327081 | erot = 0.684454087056256 | epot = -15.5205827148631 | etot = -14.6249037424798 +440000 ekin = 0.207897417438738 | erot = 0.678304934040362 | epot = -15.5111060939442 | etot = -14.6249037424651 +441000 ekin = 0.203002684917544 | erot = 0.671382822497087 | epot = -15.4992892498551 | etot = -14.6249037424404 +442000 ekin = 0.196876783893444 | erot = 0.663735946787442 | epot = -15.485516473087 | etot = -14.6249037424062 +443000 ekin = 0.189984458135359 | erot = 0.655440346227863 | epot = -15.4703285467267 | etot = -14.6249037423634 +444000 ekin = 0.182899715135716 | erot = 0.646600090309095 | epot = -15.4544035477587 | etot = -14.6249037423138 +445000 ekin = 0.176278659807256 | erot = 0.637346059016788 | epot = -15.4385284610839 | etot = -14.6249037422598 +446000 ekin = 0.170824489262319 | erot = 0.627833490901675 | epot = -15.4235617223679 | etot = -14.6249037422039 +447000 ekin = 0.167246115781588 | erot = 0.618238375507795 | epot = -15.4103882334389 | etot = -14.6249037421495 +448000 ekin = 0.166214016011178 | erot = 0.608752709244163 | epot = -15.3998704673549 | etot = -14.6249037420996 +449000 ekin = 0.168318002547464 | erot = 0.599578546515158 | epot = -15.3928002911194 | etot = -14.6249037420568 +450000 ekin = 0.174030350885997 | erot = 0.590920601689278 | epot = -15.3898546945991 | etot = -14.6249037420239 +451000 ekin = 0.183674309612449 | erot = 0.582976972210044 | epot = -15.3915550238259 | etot = -14.6249037420034 +452000 ekin = 0.197394458885136 | erot = 0.575927582957288 | epot = -15.3982257838406 | etot = -14.6249037419982 +453000 ekin = 0.21512429096355 | erot = 0.569920414706644 | epot = -15.4099484476817 | etot = -14.6249037420115 +454000 ekin = 0.236549344238021 | erot = 0.565056494271684 | epot = -15.4265095805563 | etot = -14.6249037420466 +455000 ekin = 0.26107066649251 | erot = 0.561375729613514 | epot = -15.4473501382118 | etot = -14.6249037421058 +456000 ekin = 0.287780783018564 | erot = 0.558846520705737 | epot = -15.4715310459135 | etot = -14.6249037421892 +457000 ekin = 0.315469350478398 | erot = 0.557362227355198 | epot = -15.4977353201268 | etot = -14.6249037422932 +458000 ekin = 0.342675461160486 | erot = 0.556746783054669 | epot = -15.5243259866254 | etot = -14.6249037424102 +459000 ekin = 0.367796771323547 | erot = 0.556770049266648 | epot = -15.5494705631187 | etot = -14.6249037425286 +460000 ekin = 0.389252836428699 | erot = 0.557171234684316 | epot = -15.5713278137469 | etot = -14.6249037426338 +461000 ekin = 0.405683830371934 | erot = 0.557686417732654 | epot = -15.588273990816 | etot = -14.6249037427114 +462000 ekin = 0.41615050976317 | erot = 0.558074591843087 | epot = -15.5991288443563 | etot = -14.62490374275 +463000 ekin = 0.420292029664587 | erot = 0.558136338549784 | epot = -15.6033321109585 | etot = -14.6249037427441 +464000 ekin = 0.418399545177946 | erot = 0.557720582602229 | epot = -15.6010238704766 | etot = -14.6249037426964 +465000 ekin = 0.411377435968348 | erot = 0.556717766126943 | epot = -15.592998944713 | etot = -14.6249037426177 +466000 ekin = 0.400588481170385 | erot = 0.555041504869352 | epot = -15.5805337285651 | etot = -14.6249037425254 +467000 ekin = 0.387608315925592 | erot = 0.552604267016079 | epot = -15.5651163253806 | etot = -14.6249037424389 +468000 ekin = 0.373939506071155 | erot = 0.549294716065804 | epot = -15.5481379645132 | etot = -14.6249037423763 +469000 ekin = 0.360748545285724 | erot = 0.544964338610985 | epot = -15.5306166262455 | etot = -14.6249037423488 +470000 ekin = 0.348685397522308 | erot = 0.539428754142175 | epot = -15.5130178940236 | etot = -14.6249037423592 +471000 ekin = 0.337825425309533 | erot = 0.532485282885717 | epot = -15.4952144505958 | etot = -14.6249037424005 +472000 ekin = 0.327743216876142 | erot = 0.523944004294882 | epot = -15.4765909636297 | etot = -14.6249037424587 +473000 ekin = 0.317695625905302 | erot = 0.513665869846428 | epot = -15.4562652382673 | etot = -14.6249037425156 +474000 ekin = 0.306866206293077 | erot = 0.501599410558585 | epot = -15.4333693594052 | etot = -14.6249037425536 +475000 ekin = 0.294611572516325 | erot = 0.487807694339578 | epot = -15.4073230094157 | etot = -14.6249037425598 +476000 ekin = 0.280654133646186 | erot = 0.472479343852861 | epot = -15.3780372200275 | etot = -14.6249037425285 +477000 ekin = 0.265182667318923 | erot = 0.45592098927681 | epot = -15.3460073990573 | etot = -14.6249037424616 +478000 ekin = 0.248846579356572 | erot = 0.438532535944384 | epot = -15.3122828576692 | etot = -14.6249037423683 +479000 ekin = 0.232654569021534 | erot = 0.420770062233477 | epot = -15.2783283735172 | etot = -14.6249037422622 +480000 ekin = 0.217807844647013 | erot = 0.403103245642619 | epot = -15.2458148324477 | etot = -14.6249037421581 +481000 ekin = 0.205508255202962 | erot = 0.385974572359883 | epot = -15.2163865696323 | etot = -14.6249037420695 +482000 ekin = 0.19678156694235 | erot = 0.369766310247464 | epot = -15.1914516191956 | etot = -14.6249037420058 +483000 ekin = 0.192346943568308 | erot = 0.354778814406232 | epot = -15.1720294999467 | etot = -14.6249037419722 +484000 ekin = 0.192548846646656 | erot = 0.341220938396417 | epot = -15.1586735270114 | etot = -14.6249037419683 +485000 ekin = 0.197351634264863 | erot = 0.329210924265139 | epot = -15.1514663005208 | etot = -14.6249037419908 +486000 ekin = 0.20638457111255 | erot = 0.318784712513067 | epot = -15.1500730256597 | etot = -14.6249037420341 +487000 ekin = 0.219018661980825 | erot = 0.30990833731601 | epot = -15.1538307413881 | etot = -14.6249037420913 +488000 ekin = 0.234457053485159 | erot = 0.302491737711703 | epot = -15.1618525333529 | etot = -14.624903742156 +489000 ekin = 0.251825722281652 | erot = 0.296402451840958 | epot = -15.1731319163445 | etot = -14.6249037422219 +490000 ekin = 0.270257579251709 | erot = 0.291478772534598 | epot = -15.1866400940702 | etot = -14.6249037422839 +491000 ekin = 0.288968023939754 | erot = 0.287542686829926 | epot = -15.2014144531061 | etot = -14.6249037423365 +492000 ekin = 0.307321746939228 | erot = 0.284413165332613 | epot = -15.2166386546469 | etot = -14.6249037423751 +493000 ekin = 0.324889192266724 | erot = 0.281920128741297 | epot = -15.2317130634048 | etot = -14.6249037423968 +494000 ekin = 0.34148788338571 | erot = 0.279918789014045 | epot = -15.2463104147988 | etot = -14.6249037423991 +495000 ekin = 0.357200801059907 | erot = 0.27830316795437 | epot = -15.2604077113965 | etot = -14.6249037423822 +496000 ekin = 0.372363075865331 | erot = 0.277016625443997 | epot = -15.2742834436586 | etot = -14.6249037423492 +497000 ekin = 0.387510424728836 | erot = 0.276056483801624 | epot = -15.2884706508366 | etot = -14.6249037423061 +498000 ekin = 0.40328774473455 | erot = 0.275469725413449 | epot = -15.3036612124099 | etot = -14.6249037422619 +499000 ekin = 0.420322923931638 | erot = 0.275337682298311 | epot = -15.3205643484574 | etot = -14.6249037422275 +500000 ekin = 0.439078206868906 | erot = 0.275749832423424 | epot = -15.3397317815068 | etot = -14.6249037422144 +501000 ekin = 0.459699055392479 | erot = 0.27677002458918 | epot = -15.3613728222145 | etot = -14.6249037422328 +502000 ekin = 0.481887975237045 | erot = 0.278401857022953 | epot = -15.3851935745487 | etot = -14.6249037422887 +503000 ekin = 0.504836001699661 | erot = 0.280562273427077 | epot = -15.4103020175081 | etot = -14.6249037423814 +504000 ekin = 0.527242963720809 | erot = 0.283072520273854 | epot = -15.4352192264968 | etot = -14.6249037425021 +505000 ekin = 0.547444055754969 | erot = 0.285672032586941 | epot = -15.4580198309761 | etot = -14.6249037426342 +506000 ekin = 0.563636138783675 | erot = 0.288055811210013 | epot = -15.4765956927492 | etot = -14.6249037427555 +507000 ekin = 0.574166796919079 | erot = 0.289928574131231 | epot = -15.488999113894 | etot = -14.6249037428437 +508000 ekin = 0.57782515130048 | erot = 0.291063326861402 | epot = -15.4937922210432 | etot = -14.6249037428813 +509000 ekin = 0.574066827021413 | erot = 0.291350176078827 | epot = -15.4903207459603 | etot = -14.6249037428601 +510000 ekin = 0.563118031117931 | erot = 0.290823209378486 | epot = -15.4788449832791 | etot = -14.6249037427827 +511000 ekin = 0.545937816053972 | erot = 0.289659846600232 | epot = -15.4605014053163 | etot = -14.6249037426621 +512000 ekin = 0.52405192466186 | erot = 0.2881539193295 | epot = -15.4371095865088 | etot = -14.6249037425175 +513000 ekin = 0.499300074198536 | erot = 0.28667044386956 | epot = -15.4108742604381 | etot = -14.62490374237 +514000 ekin = 0.473556830411034 | erot = 0.285593013544196 | epot = -15.3840535861943 | etot = -14.6249037422391 +515000 ekin = 0.448481344235602 | erot = 0.285274677057636 | epot = -15.3586597634315 | etot = -14.6249037421383 +516000 ekin = 0.425336124988924 | erot = 0.286000471485298 | epot = -15.3362403385491 | etot = -14.6249037420749 +517000 ekin = 0.404895133581714 | erot = 0.287965811661741 | epot = -15.3177646872924 | etot = -14.624903742049 +518000 ekin = 0.387441371960463 | erot = 0.29127124708814 | epot = -15.3036163611039 | etot = -14.6249037420553 +519000 ekin = 0.372839035853544 | erot = 0.295931281214217 | epot = -15.2936740591526 | etot = -14.6249037420848 +520000 ekin = 0.360656186943702 | erot = 0.301893194868378 | epot = -15.2874531239385 | etot = -14.6249037421264 +521000 ekin = 0.350310207444023 | erot = 0.30906098360492 | epot = -15.2842749332187 | etot = -14.6249037421697 +522000 ekin = 0.341208800540165 | erot = 0.317319408449295 | epot = -15.2834319511959 | etot = -14.6249037422064 +523000 ekin = 0.332862997937259 | erot = 0.326553653087547 | epot = -15.2843203932564 | etot = -14.6249037422316 +524000 ekin = 0.324955020060425 | erot = 0.336661144000779 | epot = -15.2865199063054 | etot = -14.6249037422442 +525000 ekin = 0.317352570821777 | erot = 0.347553686772866 | epot = -15.2898099998417 | etot = -14.6249037422471 +526000 ekin = 0.310071537936686 | erot = 0.359150063852697 | epot = -15.2941253440357 | etot = -14.6249037422464 +527000 ekin = 0.30319969763028 | erot = 0.371361343284829 | epot = -15.2994647831646 | etot = -14.6249037422495 +528000 ekin = 0.296802852838071 | erot = 0.384072970478812 | epot = -15.3057795655796 | etot = -14.6249037422627 +529000 ekin = 0.290839689447108 | erot = 0.397128838352017 | epot = -15.3128722700896 | etot = -14.6249037422905 +530000 ekin = 0.285110822260319 | erot = 0.410322608856454 | epot = -15.320337173449 | etot = -14.6249037423323 +531000 ekin = 0.279260366287054 | erot = 0.423400398731268 | epot = -15.3275645074017 | etot = -14.6249037423834 +532000 ekin = 0.272835705905111 | erot = 0.4360765883685 | epot = -15.3338160367088 | etot = -14.6249037424352 +533000 ekin = 0.265395406955148 | erot = 0.448061330488109 | epot = -15.3383604799197 | etot = -14.6249037424764 +534000 ekin = 0.256640351799918 | erot = 0.459095045026538 | epot = -15.3406391393234 | etot = -14.6249037424969 +535000 ekin = 0.246533633694114 | erot = 0.46898274217995 | epot = -15.3404201183641 | etot = -14.62490374249 +536000 ekin = 0.235373881374739 | erot = 0.477620282695672 | epot = -15.3378979065248 | etot = -14.6249037424544 +537000 ekin = 0.223795203401919 | erot = 0.485006039595133 | epot = -15.3337049853922 | etot = -14.6249037423951 +538000 ekin = 0.212682661997928 | erot = 0.491234540507361 | epot = -15.3288209448297 | etot = -14.6249037423244 +539000 ekin = 0.203011536568405 | erot = 0.496472671627705 | epot = -15.3243879504539 | etot = -14.6249037422578 +540000 ekin = 0.195638496926135 | erot = 0.50092291227584 | epot = -15.3214651514142 | etot = -14.6249037422123 +541000 ekin = 0.191090437374276 | erot = 0.504781043299091 | epot = -15.3207752228744 | etot = -14.624903742201 +542000 ekin = 0.189407567632742 | erot = 0.508197267609352 | epot = -15.3225085774713 | etot = -14.6249037422292 +543000 ekin = 0.190094034781292 | erot = 0.511249275630852 | epot = -15.326247052704 | etot = -14.6249037422918 +544000 ekin = 0.192205662500225 | erot = 0.513933300995961 | epot = -15.3310427058708 | etot = -14.6249037423746 +545000 ekin = 0.194562943958487 | erot = 0.516174993404676 | epot = -15.3356416798199 | etot = -14.6249037424567 +546000 ekin = 0.196033343259802 | erot = 0.517857026727554 | epot = -15.3387941125054 | etot = -14.624903742518 +547000 ekin = 0.19580143908636 | erot = 0.518856237019682 | epot = -15.3395614186506 | etot = -14.6249037425445 +548000 ekin = 0.193552178457268 | erot = 0.519081068513129 | epot = -15.3375369895014 | etot = -14.624903742531 +549000 ekin = 0.189527872077315 | erot = 0.518500763845738 | epot = -15.332932378404 | etot = -14.6249037424809 +550000 ekin = 0.184464697192282 | erot = 0.517160608017039 | epot = -15.3265290476137 | etot = -14.6249037424044 +551000 ekin = 0.179447519613205 | erot = 0.515181377054168 | epot = -15.3195326389812 | etot = -14.6249037423139 +552000 ekin = 0.175731062294521 | erot = 0.512744588095886 | epot = -15.3133793926124 | etot = -14.624903742222 +553000 ekin = 0.174564310045835 | erot = 0.510067400325703 | epot = -15.3095354525117 | etot = -14.6249037421402 +554000 ekin = 0.177036897100683 | erot = 0.507372062614515 | epot = -15.309312701793 | etot = -14.6249037420778 +555000 ekin = 0.183953653121175 | erot = 0.504855061241007 | epot = -15.3137124564046 | etot = -14.6249037420424 +556000 ekin = 0.195740677803854 | erot = 0.502660902829331 | epot = -15.3233053226717 | etot = -14.6249037420385 +557000 ekin = 0.212389174813147 | erot = 0.500864749566708 | epot = -15.338157666447 | etot = -14.6249037420672 +558000 ekin = 0.23344502097276 | erot = 0.499466731744655 | epot = -15.357815494843 | etot = -14.6249037421256 +559000 ekin = 0.258048678277938 | erot = 0.498398734230019 | epot = -15.3813511547153 | etot = -14.6249037422074 +560000 ekin = 0.285022157939512 | erot = 0.49754195086514 | epot = -15.4074678511078 | etot = -14.6249037423032 +561000 ekin = 0.312990622171654 | erot = 0.496751658909336 | epot = -15.4346460234837 | etot = -14.6249037424027 +562000 ekin = 0.340519848729776 | erot = 0.495884310853372 | epot = -15.4613079020793 | etot = -14.6249037424961 +563000 ekin = 0.366249237356 | erot = 0.494821962716246 | epot = -15.4859749426474 | etot = -14.6249037425751 +564000 ekin = 0.389003340228442 | erot = 0.493490109026911 | epot = -15.5073971918898 | etot = -14.6249037426344 +565000 ekin = 0.407871381975258 | erot = 0.491866632343677 | epot = -15.5246417569902 | etot = -14.6249037426713 +566000 ekin = 0.422251605412405 | erot = 0.489981232304148 | epot = -15.537136580402 | etot = -14.6249037426854 +567000 ekin = 0.431863045464181 | erot = 0.48790647095657 | epot = -15.5446732590993 | etot = -14.6249037426785 +568000 ekin = 0.436733840917554 | erot = 0.485743252286935 | epot = -15.5473808358579 | etot = -14.6249037426534 +569000 ekin = 0.437172173178126 | erot = 0.483603786385869 | epot = -15.5456797021773 | etot = -14.6249037426133 +570000 ekin = 0.433727138645419 | erot = 0.481595978794116 | epot = -15.5402268600013 | etot = -14.6249037425617 +571000 ekin = 0.427141808143026 | erot = 0.479812578148763 | epot = -15.5318581287941 | etot = -14.6249037425023 +572000 ekin = 0.418294466660563 | erot = 0.478326721684033 | epot = -15.5215249307844 | etot = -14.6249037424398 +573000 ekin = 0.408121101334992 | erot = 0.477193277920611 | epot = -15.5102181216358 | etot = -14.6249037423802 +574000 ekin = 0.397514818217457 | erot = 0.476453234967311 | epot = -15.4988717955158 | etot = -14.6249037423311 +575000 ekin = 0.387207144489171 | erot = 0.476137354470425 | epot = -15.4882482412599 | etot = -14.6249037423003 +576000 ekin = 0.377649119217314 | erot = 0.476266044933562 | epot = -15.4788189064453 | etot = -14.6249037422944 +577000 ekin = 0.368920817132226 | erot = 0.476844730976786 | epot = -15.4706692904254 | etot = -14.6249037423164 +578000 ekin = 0.360700785230741 | erot = 0.477856883134822 | epot = -15.4634614107288 | etot = -14.6249037423632 +579000 ekin = 0.352319179858308 | erot = 0.479258927577157 | epot = -15.4564818498611 | etot = -14.6249037424256 +580000 ekin = 0.342901425190187 | erot = 0.480981430412776 | epot = -15.4487865980922 | etot = -14.6249037424893 +581000 ekin = 0.331586894252575 | erot = 0.482939076923953 | epot = -15.4394297137127 | etot = -14.6249037425362 +582000 ekin = 0.317784488003998 | erot = 0.485048781539638 | epot = -15.4277370120932 | etot = -14.6249037425495 +583000 ekin = 0.301409490236239 | erot = 0.487252029394849 | epot = -15.4135652621486 | etot = -14.6249037425175 +584000 ekin = 0.283039202393957 | erot = 0.489535511256142 | epot = -15.3974784560878 | etot = -14.6249037424377 +585000 ekin = 0.263933313487419 | erot = 0.491944128120081 | epot = -15.380781183926 | etot = -14.6249037423185 +586000 ekin = 0.245890887800433 | erot = 0.494582820571413 | epot = -15.3653774505512 | etot = -14.6249037421793 +587000 ekin = 0.230956405620081 | erot = 0.497607010278675 | epot = -15.3534671579451 | etot = -14.6249037420464 +588000 ekin = 0.221033841917523 | erot = 0.501205839010948 | epot = -15.3471434228734 | etot = -14.624903741945 +589000 ekin = 0.21750442850326 | erot = 0.505584588308524 | epot = -15.3479927587061 | etot = -14.6249037418943 +590000 ekin = 0.220953423088753 | erot = 0.510952138426249 | epot = -15.3568093034155 | etot = -14.6249037419005 +591000 ekin = 0.231083134064746 | erot = 0.517515644130575 | epot = -15.3735025201508 | etot = -14.6249037419554 +592000 ekin = 0.246829245753635 | erot = 0.525479282587494 | epot = -15.3972122703833 | etot = -14.6249037420422 +593000 ekin = 0.26662894973047 | erot = 0.535039778666637 | epot = -15.4265724705377 | etot = -14.6249037421406 +594000 ekin = 0.288743434935807 | erot = 0.546371032865614 | epot = -15.4600182100362 | etot = -14.6249037422348 +595000 ekin = 0.311533695301779 | erot = 0.559594229359546 | epot = -15.4960316669788 | etot = -14.6249037423175 +596000 ekin = 0.3336243482615 | erot = 0.574736425374656 | epot = -15.5332645160253 | etot = -14.6249037423892 +597000 ekin = 0.353943370598348 | erot = 0.591686591895555 | epot = -15.57053370495 | etot = -14.6249037424561 +598000 ekin = 0.371670846224556 | erot = 0.610160828224063 | epot = -15.6067354169738 | etot = -14.6249037425252 +599000 ekin = 0.386151688530433 | erot = 0.629687420924883 | epot = -15.6407428520557 | etot = -14.6249037426004 +600000 ekin = 0.396824670884606 | erot = 0.649618644309941 | epot = -15.6713470578748 | etot = -14.6249037426803 +601000 ekin = 0.403202067553919 | erot = 0.669171693345246 | epot = -15.6972775036573 | etot = -14.6249037427582 +602000 ekin = 0.40490852829975 | erot = 0.687495721385519 | epot = -15.7173079925082 | etot = -14.6249037428229 +603000 ekin = 0.401765041348506 | erot = 0.703757265562631 | epot = -15.7304260497733 | etot = -14.6249037428622 +604000 ekin = 0.393886240081525 | erot = 0.717231476889702 | epot = -15.7360214598372 | etot = -14.624903742866 +605000 ekin = 0.38175038495462 | erot = 0.727382711583425 | epot = -15.7340368393683 | etot = -14.6249037428302 +606000 ekin = 0.366205114566941 | erot = 0.733917584160155 | epot = -15.725026441486 | etot = -14.6249037427589 +607000 ekin = 0.348389460814908 | erot = 0.736798185090599 | epot = -15.7100913885695 | etot = -14.624903742664 +608000 ekin = 0.329579787369096 | erot = 0.736212623478789 | epot = -15.6906961534101 | etot = -14.6249037425622 +609000 ekin = 0.310994196071395 | erot = 0.73251127479451 | epot = -15.6684092133368 | etot = -14.6249037424709 +610000 ekin = 0.293604835884145 | erot = 0.726125549058765 | epot = -15.6446341273466 | etot = -14.6249037424037 +611000 ekin = 0.278004208601941 | erot = 0.717488389875027 | epot = -15.620396340845 | etot = -14.624903742368 +612000 ekin = 0.264353214552908 | erot = 0.706972008379807 | epot = -15.5962289652964 | etot = -14.6249037423637 +613000 ekin = 0.252415280668165 | erot = 0.694851301360494 | epot = -15.5721703244133 | etot = -14.6249037423847 +614000 ekin = 0.241662201716805 | erot = 0.681294462599433 | epot = -15.5478604067365 | etot = -14.6249037424203 +615000 ekin = 0.231427318529322 | erot = 0.666377599992121 | epot = -15.5227086609789 | etot = -14.6249037424574 +616000 ekin = 0.221078258759027 | erot = 0.650117838829056 | epot = -15.4960998400712 | etot = -14.6249037424831 +617000 ekin = 0.210180390467373 | erot = 0.632518274251274 | epot = -15.4676024072048 | etot = -14.6249037424862 +618000 ekin = 0.19862150965634 | erot = 0.61361713210071 | epot = -15.437142384217 | etot = -14.6249037424599 +619000 ekin = 0.186670442213662 | erot = 0.593532504056955 | epot = -15.4051066886746 | etot = -14.6249037424039 +620000 ekin = 0.174951539061879 | erot = 0.572493952083693 | epot = -15.3723492334697 | etot = -14.6249037423241 +621000 ekin = 0.164335257152339 | erot = 0.550854196820419 | epot = -15.3400931962051 | etot = -14.6249037422323 +622000 ekin = 0.15576803968181 | erot = 0.529078173717942 | epot = -15.3097499555427 | etot = -14.6249037421429 +623000 ekin = 0.150083571178598 | erot = 0.507711807337566 | epot = -15.2826991205848 | etot = -14.6249037420687 +624000 ekin = 0.147843467415458 | erot = 0.487337070698791 | epot = -15.2600842801331 | etot = -14.6249037420188 +625000 ekin = 0.149245521580975 | erot = 0.468521842126362 | epot = -15.242671105704 | etot = -14.6249037419967 +626000 ekin = 0.154116108891131 | erot = 0.451772481731462 | epot = -15.2307923326229 | etot = -14.6249037420003 +627000 ekin = 0.161979086426179 | erot = 0.437494698740194 | epot = -15.2243775271902 | etot = -14.6249037420239 +628000 ekin = 0.172174902879175 | erot = 0.425965324893585 | epot = -15.2230439698325 | etot = -14.6249037420598 +629000 ekin = 0.183995029152314 | erot = 0.417314987668265 | epot = -15.2262137589216 | etot = -14.624903742101 +630000 ekin = 0.196798066694665 | erot = 0.411519917956496 | epot = -15.2332217267944 | etot = -14.6249037421432 +631000 ekin = 0.210082131921541 | erot = 0.408400457423892 | epot = -15.2433863315305 | etot = -14.6249037421851 +632000 ekin = 0.223500184825895 | erot = 0.407624312389087 | epot = -15.2560282394437 | etot = -14.6249037422287 +633000 ekin = 0.236818662196578 | erot = 0.408714108140466 | epot = -15.2704365126158 | etot = -14.6249037422787 +634000 ekin = 0.249833574952738 | erot = 0.411060882466515 | epot = -15.2857981997594 | etot = -14.6249037423402 +635000 ekin = 0.262270239999152 | erot = 0.413946987959646 | epot = -15.3011209703752 | etot = -14.6249037424164 +636000 ekin = 0.273700147361468 | erot = 0.416582412016232 | epot = -15.315186301884 | etot = -14.6249037425063 +637000 ekin = 0.283507856899438 | erot = 0.418156955201586 | epot = -15.3265685547044 | etot = -14.6249037426034 +638000 ekin = 0.290930324554196 | erot = 0.417906927432445 | epot = -15.3337409946819 | etot = -14.6249037426952 +639000 ekin = 0.295171730169193 | erot = 0.415189912094696 | epot = -15.3352653850304 | etot = -14.6249037427665 +640000 ekin = 0.29557345321463 | erot = 0.409556450349033 | epot = -15.3300336463655 | etot = -14.6249037428018 +641000 ekin = 0.291798784614145 | erot = 0.400805216305268 | epot = -15.3175077437091 | etot = -14.6249037427896 +642000 ekin = 0.283982821763269 | erot = 0.389009767281603 | epot = -15.2978963317707 | etot = -14.6249037427259 +643000 ekin = 0.272803834295158 | erot = 0.374510198234827 | epot = -15.2722177751453 | etot = -14.6249037426153 +644000 ekin = 0.259451287281963 | erot = 0.35787030323495 | epot = -15.242225332988 | etot = -14.6249037424711 +645000 ekin = 0.24549053850944 | erot = 0.339807577757951 | epot = -15.2102018585798 | etot = -14.6249037423124 +646000 ekin = 0.232646751227162 | erot = 0.321107525182429 | epot = -15.1786580185707 | etot = -14.6249037421611 +647000 ekin = 0.222545810224123 | erot = 0.302534738054695 | epot = -15.1499842903174 | etot = -14.6249037420386 +648000 ekin = 0.216457466201495 | erot = 0.28475201940792 | epot = -15.1261132275715 | etot = -14.624903741962 +649000 ekin = 0.215087078764636 | erot = 0.268256849270223 | epot = -15.1082476699766 | etot = -14.6249037419418 +650000 ekin = 0.218457489209105 | erot = 0.253342374384717 | epot = -15.0967036055721 | etot = -14.6249037419783 +651000 ekin = 0.225910420497396 | erot = 0.240087663214758 | epot = -15.0909018257745 | etot = -14.6249037420624 +652000 ekin = 0.236236377394498 | erot = 0.228379019530553 | epot = -15.0895191391008 | etot = -14.6249037421757 +653000 ekin = 0.247915496411967 | erot = 0.217959688821804 | epot = -15.0907789275281 | etot = -14.6249037422943 +654000 ekin = 0.259425494352017 | erot = 0.20850030571605 | epot = -15.0928295424613 | etot = -14.6249037423932 +655000 ekin = 0.269554558208103 | erot = 0.199677958220037 | epot = -15.0941362588799 | etot = -14.6249037424518 +656000 ekin = 0.277652649608963 | erot = 0.191249336850249 | epot = -15.0938057289172 | etot = -14.624903742458 +657000 ekin = 0.283765747905228 | erot = 0.183104207684344 | epot = -15.0917736980005 | etot = -14.6249037424109 +658000 ekin = 0.288620908153343 | erot = 0.175289536735983 | epot = -15.088814187211 | etot = -14.6249037423216 +659000 ekin = 0.293459924910629 | erot = 0.16800102740562 | epot = -15.0863646945268 | etot = -14.6249037422106 +660000 ekin = 0.299750121924184 | erot = 0.161545913295631 | epot = -15.0861997773238 | etot = -14.624903742104 +661000 ekin = 0.30882794580141 | erot = 0.156286808494636 | epot = -15.0900184963241 | etot = -14.624903742028 +662000 ekin = 0.321550844182293 | erot = 0.152579955314811 | epot = -15.0990345415002 | etot = -14.6249037420031 +663000 ekin = 0.338040404323162 | erot = 0.150721656676881 | epot = -15.1136658030376 | etot = -14.6249037420375 +664000 ekin = 0.35758869637966 | erot = 0.150913925254683 | epot = -15.1334063637598 | etot = -14.6249037421255 +665000 ekin = 0.378766116436051 | erot = 0.153254852725981 | epot = -15.1569247114091 | etot = -14.6249037422471 +666000 ekin = 0.399716130930405 | erot = 0.157752003177184 | epot = -15.1823718764818 | etot = -14.6249037423742 +667000 ekin = 0.418564373573293 | erot = 0.16435019288794 | epot = -15.2078183089394 | etot = -14.6249037424782 +668000 ekin = 0.433827740573583 | erot = 0.172960630437096 | epot = -15.2316921135496 | etot = -14.6249037425389 +669000 ekin = 0.444701001629416 | erot = 0.183478145303361 | epot = -15.2530828894841 | etot = -14.6249037425513 +670000 ekin = 0.451136418415458 | erot = 0.195778468142474 | epot = -15.2718186290843 | etot = -14.6249037425264 +671000 ekin = 0.453701004148267 | erot = 0.209695862329476 | epot = -15.2883006089635 | etot = -14.6249037424858 +672000 ekin = 0.453273827000247 | erot = 0.224990306459319 | epot = -15.3031678759134 | etot = -14.6249037424539 +673000 ekin = 0.450699702660583 | erot = 0.241319095059427 | epot = -15.3169225401685 | etot = -14.6249037424485 +674000 ekin = 0.446523488449384 | erot = 0.258227823779524 | epot = -15.3296550547041 | etot = -14.6249037424752 +675000 ekin = 0.440889624591433 | erot = 0.275170305160563 | epot = -15.3409636722771 | etot = -14.6249037425251 +676000 ekin = 0.43362448115233 | erot = 0.29155830650734 | epot = -15.3500865302388 | etot = -14.6249037425792 +677000 ekin = 0.424453634855728 | erot = 0.306833290384575 | epot = -15.356190667856 | etot = -14.6249037426157 +678000 ekin = 0.413265176464919 | erot = 0.320546114280114 | epot = -15.3587150333616 | etot = -14.6249037426165 +679000 ekin = 0.400321537246337 | erot = 0.33242808876456 | epot = -15.3576533685843 | etot = -14.6249037425734 +680000 ekin = 0.386341988792883 | erot = 0.342437977069693 | epot = -15.3536837083532 | etot = -14.6249037424906 +681000 ekin = 0.372417408218802 | erot = 0.350774050475061 | epot = -15.3480952010793 | etot = -14.6249037423855 +682000 ekin = 0.359769645089127 | erot = 0.357847594355724 | epot = -15.3425209817278 | etot = -14.624903742283 +683000 ekin = 0.349419724484513 | erot = 0.364223142874507 | epot = -15.3385466095678 | etot = -14.6249037422088 +684000 ekin = 0.341867426589617 | erot = 0.370539083006542 | epot = -15.3373102517771 | etot = -14.6249037421809 +685000 ekin = 0.336892967753541 | erot = 0.377427285880855 | epot = -15.3392239958376 | etot = -14.6249037422032 +686000 ekin = 0.333560575457532 | erot = 0.385449795149527 | epot = -15.3439141128706 | etot = -14.6249037422635 +687000 ekin = 0.330440845245698 | erot = 0.395064019975185 | epot = -15.3504086075581 | etot = -14.6249037423373 +688000 ekin = 0.325996654363842 | erot = 0.406617593545993 | epot = -15.3575179903049 | etot = -14.6249037423951 +689000 ekin = 0.31902375237829 | erot = 0.420363991129875 | epot = -15.3642914859202 | etot = -14.6249037424121 +690000 ekin = 0.309020969989285 | erot = 0.436483939358184 | epot = -15.3704086517225 | etot = -14.624903742375 +691000 ekin = 0.296388973949697 | erot = 0.455097572739975 | epot = -15.3763902889758 | etot = -14.6249037422861 +692000 ekin = 0.282408410636572 | erot = 0.476257707732277 | epot = -15.383569860531 | etot = -14.6249037421622 +693000 ekin = 0.26900853085206 | erot = 0.499923033173746 | epot = -15.3938353060564 | etot = -14.6249037420305 +694000 ekin = 0.258387685788816 | erot = 0.525918285140374 | epot = -15.4092097128507 | etot = -14.6249037419215 +695000 ekin = 0.252576275208241 | erot = 0.553894058809539 | epot = -15.4313740758797 | etot = -14.624903741862 +696000 ekin = 0.253038186234903 | erot = 0.583300660396082 | epot = -15.4612425885006 | etot = -14.6249037418696 +697000 ekin = 0.260392018277369 | erot = 0.613388418368354 | epot = -15.4986841785946 | etot = -14.6249037419489 +698000 ekin = 0.274304391463235 | erot = 0.643241879182175 | epot = -15.5424500127355 | etot = -14.6249037420901 +699000 ekin = 0.293570250406476 | erot = 0.671848180608583 | epot = -15.5903221732866 | etot = -14.6249037422715 +700000 ekin = 0.316355070233252 | erot = 0.698191700482076 | epot = -15.6394505131798 | etot = -14.6249037424645 +701000 ekin = 0.340538337282147 | erot = 0.721359481465404 | epot = -15.6868015613873 | etot = -14.6249037426397 +702000 ekin = 0.364075443764542 | erot = 0.740637254693957 | epot = -15.7296164412326 | etot = -14.6249037427741 +703000 ekin = 0.385294321874673 | erot = 0.755576369453691 | epot = -15.7657744341838 | etot = -14.6249037428555 +704000 ekin = 0.403066716719495 | erot = 0.766018576886853 | epot = -15.7939890364902 | etot = -14.6249037428839 +705000 ekin = 0.416833588997526 | erot = 0.772075474099313 | epot = -15.8138128059661 | etot = -14.6249037428693 +706000 ekin = 0.426510451502379 | erot = 0.774072055031553 | epot = -15.8254862493606 | etot = -14.6249037428266 +707000 ekin = 0.432328070474044 | erot = 0.772470813769757 | epot = -15.8297026270148 | etot = -14.624903742771 +708000 ekin = 0.434671210546527 | erot = 0.76779427950511 | epot = -15.827369232765 | etot = -14.6249037427133 +709000 ekin = 0.433963855684076 | erot = 0.760560754832016 | epot = -15.8194283531749 | etot = -14.6249037426588 +710000 ekin = 0.430621214402443 | erot = 0.751241421805289 | epot = -15.8067663788153 | etot = -14.6249037426076 +711000 ekin = 0.425061028816158 | erot = 0.740240555545361 | epot = -15.7902053269182 | etot = -14.6249037425567 +712000 ekin = 0.417748693286293 | erot = 0.727895913280463 | epot = -15.7705483490692 | etot = -14.6249037425024 +713000 ekin = 0.409245407745191 | erot = 0.714493617369743 | epot = -15.748642767557 | etot = -14.624903742442 +714000 ekin = 0.400233112896686 | erot = 0.700290376393996 | epot = -15.725427231666 | etot = -14.6249037423753 +715000 ekin = 0.391499218629782 | erot = 0.685535269234813 | epot = -15.7019382301699 | etot = -14.6249037423053 +716000 ekin = 0.38387465328674 | erot = 0.670483824808895 | epot = -15.6792622203343 | etot = -14.6249037422387 +717000 ekin = 0.37812966517224 | erot = 0.655399296057453 | epot = -15.6584327034141 | etot = -14.6249037421844 +718000 ekin = 0.374843116813924 | erot = 0.640539821857324 | epot = -15.6402866808232 | etot = -14.6249037421519 +719000 ekin = 0.374271424141617 | erot = 0.626134666228947 | epot = -15.6253098325198 | etot = -14.6249037421492 +720000 ekin = 0.376249546442333 | erot = 0.612356169201708 | epot = -15.6135094578241 | etot = -14.62490374218 +721000 ekin = 0.38015578315651 | erot = 0.599295758360665 | epot = -15.6043552837594 | etot = -14.6249037422422 +722000 ekin = 0.384962761439327 | erot = 0.586951574250039 | epot = -15.5968180780159 | etot = -14.6249037423266 +723000 ekin = 0.38937982338218 | erot = 0.575232003297926 | epot = -15.5895155690983 | etot = -14.6249037424182 +724000 ekin = 0.392071125784558 | erot = 0.563975606697306 | epot = -15.5809504749809 | etot = -14.6249037424991 +725000 ekin = 0.391913283459399 | erot = 0.552983740178749 | epot = -15.5698007661892 | etot = -14.6249037425511 +726000 ekin = 0.388241956533271 | erot = 0.542058916015903 | epot = -15.5552046151099 | etot = -14.6249037425608 +727000 ekin = 0.381032991792366 | erot = 0.531040454531963 | epot = -15.5369771888461 | etot = -14.6249037425218 +728000 ekin = 0.370971903191828 | erot = 0.519829082375402 | epot = -15.515704728005 | etot = -14.6249037424378 +729000 ekin = 0.359388263612358 | erot = 0.50839572980859 | epot = -15.4926877357432 | etot = -14.6249037423222 +730000 ekin = 0.348057580439132 | erot = 0.496773021024845 | epot = -15.4697343436589 | etot = -14.6249037421949 +731000 ekin = 0.338902689198661 | erot = 0.485032671408036 | epot = -15.4488391026864 | etot = -14.6249037420797 +732000 ekin = 0.333649662944534 | erot = 0.473255762297357 | epot = -15.4318091672407 | etot = -14.6249037419988 +733000 ekin = 0.333505576675517 | erot = 0.461504910073763 | epot = -15.4199142287177 | etot = -14.6249037419685 +734000 ekin = 0.338924758983124 | erot = 0.44980725448349 | epot = -15.4136357554609 | etot = -14.6249037419943 +735000 ekin = 0.34951546857607 | erot = 0.438154711902834 | epot = -15.41257392255 | etot = -14.6249037420711 +736000 ekin = 0.364111355273647 | erot = 0.426523255164468 | epot = -15.4155383526203 | etot = -14.6249037421822 +737000 ekin = 0.38099571977356 | erot = 0.414906900972945 | epot = -15.4208063630506 | etot = -14.6249037423041 +738000 ekin = 0.398229414670415 | erot = 0.403356227833102 | epot = -15.4264893849155 | etot = -14.624903742412 +739000 ekin = 0.414005860072354 | erot = 0.392007798568672 | epot = -15.4309174011272 | etot = -14.6249037424862 +740000 ekin = 0.426948743961824 | erot = 0.381091720704565 | epot = -15.4329442071836 | etot = -14.6249037425172 +741000 ekin = 0.43628364768211 | erot = 0.370910229391996 | epot = -15.4320976195812 | etot = -14.6249037425071 +742000 ekin = 0.44185000182603 | erot = 0.361789064611378 | epot = -15.4285428089066 | etot = -14.6249037424692 +743000 ekin = 0.443963491146499 | erot = 0.354012421291944 | epot = -15.4228796548611 | etot = -14.6249037424227 +744000 ekin = 0.4431781085151 | erot = 0.347758127978473 | epot = -15.4158399788814 | etot = -14.6249037423879 +745000 ekin = 0.440021184884499 | erot = 0.343050543545547 | epot = -15.4079754708096 | etot = -14.6249037423796 +746000 ekin = 0.434779146250304 | erot = 0.339744491074578 | epot = -15.3994273797281 | etot = -14.6249037424032 +747000 ekin = 0.427396883604757 | erot = 0.337545938414333 | epot = -15.3898465644716 | etot = -14.6249037424525 +748000 ekin = 0.417523045840628 | erot = 0.336066252171896 | epot = -15.3784930405232 | etot = -14.6249037425107 +749000 ekin = 0.404692764111473 | erot = 0.334898725161965 | epot = -15.3644952318288 | etot = -14.6249037425554 +750000 ekin = 0.388596287616679 | erot = 0.333700338300972 | epot = -15.3472003684819 | etot = -14.6249037425642 +751000 ekin = 0.369348367994066 | erot = 0.332259621152988 | epot = -15.3265117316703 | etot = -14.6249037425233 +752000 ekin = 0.347662572336739 | erot = 0.330533807750213 | epot = -15.3031001225191 | etot = -14.6249037424322 +753000 ekin = 0.324856373470614 | erot = 0.328645172902147 | epot = -15.2784052886784 | etot = -14.6249037423056 +754000 ekin = 0.302664104351481 | erot = 0.326836116136386 | epot = -15.2544039626582 | etot = -14.6249037421703 +755000 ekin = 0.28289840530598 | erot = 0.325392677389915 | epot = -15.2331948247539 | etot = -14.624903742058 +756000 ekin = 0.267052130149329 | erot = 0.324553861439878 | epot = -15.2165097335856 | etot = -14.6249037419964 +757000 ekin = 0.255952872034472 | erot = 0.324427480977821 | epot = -15.2052840950144 | etot = -14.6249037420021 +758000 ekin = 0.24956686325796 | erot = 0.324931841856735 | epot = -15.1994024471903 | etot = -14.6249037420756 +759000 ekin = 0.247007285742123 | erot = 0.325777353497946 | epot = -15.1976883814417 | etot = -14.6249037422016 +760000 ekin = 0.246749335490671 | erot = 0.326494279609754 | epot = -15.1981473574522 | etot = -14.6249037423518 +761000 ekin = 0.247004464362874 | erot = 0.326503456901681 | epot = -15.1984116637553 | etot = -14.6249037424907 +762000 ekin = 0.246168267683208 | erot = 0.325217160868209 | epot = -15.1962891711361 | etot = -14.6249037425847 +763000 ekin = 0.243236270174742 | erot = 0.322149322885115 | epot = -15.1902893356692 | etot = -14.6249037426093 +764000 ekin = 0.238083572628182 | erot = 0.31701054114686 | epot = -15.1799978563319 | etot = -14.6249037425569 +765000 ekin = 0.231530329806237 | erot = 0.309765883621403 | epot = -15.166199955866 | etot = -14.6249037424384 +766000 ekin = 0.225163449189886 | erot = 0.300642577938324 | epot = -15.1507097694095 | etot = -14.6249037422813 +767000 ekin = 0.220947037641663 | erot = 0.29008793628379 | epot = -15.1359387160491 | etot = -14.6249037421236 +768000 ekin = 0.220714417705789 | erot = 0.278690999515915 | epot = -15.1243091592251 | etot = -14.6249037420034 +769000 ekin = 0.225674230585351 | erot = 0.267090069999984 | epot = -15.1176680425334 | etot = -14.6249037419481 +770000 ekin = 0.23606686040605 | erot = 0.255889903618604 | epot = -15.1168605059919 | etot = -14.6249037419673 +771000 ekin = 0.251070223471186 | erot = 0.245606888556646 | epot = -15.1215808540782 | etot = -14.6249037420504 +772000 ekin = 0.268985032794879 | erot = 0.236650197272996 | epot = -15.1305389722379 | etot = -14.62490374217 +773000 ekin = 0.287649902235825 | erot = 0.229335047808992 | epot = -15.1418886923345 | etot = -14.6249037422897 +774000 ekin = 0.304971347443094 | erot = 0.223914516380436 | epot = -15.1537896061991 | etot = -14.6249037423756 +775000 ekin = 0.319422560280909 | erot = 0.220611402281974 | epot = -15.1649377049681 | etot = -14.6249037424052 +776000 ekin = 0.330375903028573 | erot = 0.21963284072128 | epot = -15.1749124861238 | etot = -14.624903742374 +777000 ekin = 0.338182326480891 | erot = 0.221157252264285 | epot = -15.184243321042 | etot = -14.6249037422968 +778000 ekin = 0.343980993504904 | erot = 0.225293639771365 | epot = -15.1941783754794 | etot = -14.6249037422032 +779000 ekin = 0.349294202147107 | erot = 0.232023926336935 | epot = -15.2062218706133 | etot = -14.6249037421292 +780000 ekin = 0.355517983707508 | erot = 0.241146781674954 | epot = -15.2215685074899 | etot = -14.6249037421074 +781000 ekin = 0.363445847501857 | erot = 0.252244149939742 | epot = -15.2405937395992 | etot = -14.6249037421576 +782000 ekin = 0.372957766808644 | erot = 0.264688770757683 | epot = -15.2625502798455 | etot = -14.6249037422792 +783000 ekin = 0.382969267748679 | erot = 0.277702579811651 | epot = -15.2855755900109 | etot = -14.6249037424505 +784000 ekin = 0.391670514066047 | erot = 0.290462881205936 | epot = -15.3070371379042 | etot = -14.6249037426322 +785000 ekin = 0.397003136152503 | erot = 0.30223788282162 | epot = -15.3241447617521 | etot = -14.624903742778 +786000 ekin = 0.397244540913489 | erot = 0.312520082334536 | epot = -15.3346683660962 | etot = -14.6249037428482 +787000 ekin = 0.391525061079608 | erot = 0.321121025638165 | epot = -15.3375498295401 | etot = -14.6249037428223 +788000 ekin = 0.380116514494719 | erot = 0.328198366843703 | epot = -15.3332186240439 | etot = -14.6249037427055 +789000 ekin = 0.364402868103514 | erot = 0.334204933642789 | epot = -15.3235115442733 | etot = -14.624903742527 +790000 ekin = 0.34654788283668 | erot = 0.339772664563971 | epot = -15.3112242897311 | etot = -14.6249037423304 +791000 ekin = 0.328969533927298 | erot = 0.345562661329334 | epot = -15.2994359374173 | etot = -14.6249037421606 +792000 ekin = 0.313783234687856 | erot = 0.352120250332508 | epot = -15.2908072270725 | etot = -14.6249037420521 +793000 ekin = 0.302371973145943 | erot = 0.359769001652795 | epot = -15.2870447168187 | etot = -14.6249037420199 +794000 ekin = 0.295192752069597 | erot = 0.368565036951676 | epot = -15.288661531079 | etot = -14.6249037420577 +795000 ekin = 0.291854072001344 | erot = 0.378316728406861 | epot = -15.2950745425493 | etot = -14.6249037421411 +796000 ekin = 0.291420477240303 | erot = 0.388659220599258 | epot = -15.3049834400759 | etot = -14.6249037422364 +797000 ekin = 0.292835767593939 | erot = 0.39916067791523 | epot = -15.3169001878199 | etot = -14.6249037423108 +798000 ekin = 0.295321690654866 | erot = 0.409429919731993 | epot = -15.329655352731 | etot = -14.6249037423441 +799000 ekin = 0.298615606685225 | erot = 0.41919526946406 | epot = -15.3427146184839 | etot = -14.6249037423347 +800000 ekin = 0.302963113078809 | erot = 0.428333265393227 | epot = -15.3562001207724 | etot = -14.6249037423004 +801000 ekin = 0.30886980741851 | erot = 0.436842111958024 | epot = -15.3706156616477 | etot = -14.6249037422712 +802000 ekin = 0.316711643345927 | erot = 0.444773620895207 | epot = -15.3863890065174 | etot = -14.6249037422763 +803000 ekin = 0.326365730601817 | erot = 0.452151664704948 | epot = -15.4034211376386 | etot = -14.6249037423318 +804000 ekin = 0.337019280357668 | erot = 0.458909057451191 | epot = -15.4208320802431 | etot = -14.6249037424342 +805000 ekin = 0.347244531512514 | erot = 0.464865921885975 | epot = -15.4370141959586 | etot = -14.6249037425601 +806000 ekin = 0.355321558015248 | erot = 0.469755825323994 | epot = -15.4499811260149 | etot = -14.6249037426756 +807000 ekin = 0.359699244804389 | erot = 0.47328839989947 | epot = -15.4578913874509 | etot = -14.624903742747 +808000 ekin = 0.359442919436746 | erot = 0.475225772200574 | epot = -15.4595724343886 | etot = -14.6249037427513 +809000 ekin = 0.354532149710961 | erot = 0.475448148012512 | epot = -15.454884040406 | etot = -14.6249037426825 +810000 ekin = 0.345927121515436 | erot = 0.473990365430211 | epot = -15.4448212294985 | etot = -14.6249037425528 +811000 ekin = 0.335391497319453 | erot = 0.471042355239708 | epot = -15.4313375949476 | etot = -14.6249037423884 +812000 ekin = 0.325122479809057 | erot = 0.466917662639856 | epot = -15.416943884672 | etot = -14.6249037422231 +813000 ekin = 0.31728183261798 | erot = 0.462001954840949 | epot = -15.4041875295485 | etot = -14.6249037420896 +814000 ekin = 0.313538689250887 | erot = 0.456696276151244 | epot = -15.3951387074148 | etot = -14.6249037420127 +815000 ekin = 0.314725301426621 | erot = 0.451368238943233 | epot = -15.3909972823742 | etot = -14.6249037420043 +816000 ekin = 0.320674745952002 | erot = 0.446320054204494 | epot = -15.3918985422185 | etot = -14.624903742062 +817000 ekin = 0.330264402529528 | erot = 0.441777145069773 | epot = -15.3969452897695 | etot = -14.6249037421702 +818000 ekin = 0.341643112115936 | erot = 0.437896324121525 | epot = -15.404443178542 | etot = -14.6249037423045 +819000 ekin = 0.352584467965967 | erot = 0.43478868897098 | epot = -15.4122768993742 | etot = -14.6249037424372 +820000 ekin = 0.360890006680921 | erot = 0.432549774286878 | epot = -15.4183435235106 | etot = -14.6249037425428 +821000 ekin = 0.364764924967774 | erot = 0.431288293594747 | epot = -15.4209569611646 | etot = -14.624903742602 +822000 ekin = 0.36310132304895 | erot = 0.431144612410167 | epot = -15.419149678065 | etot = -14.6249037426059 +823000 ekin = 0.355627506072524 | erot = 0.432293079211457 | epot = -15.4128243278395 | etot = -14.6249037425555 +824000 ekin = 0.342909508000251 | erot = 0.43492611819946 | epot = -15.4027393686613 | etot = -14.6249037424616 +825000 ekin = 0.326218347991422 | erot = 0.439222871855163 | epot = -15.3903449621884 | etot = -14.6249037423418 +826000 ekin = 0.307298067027383 | erot = 0.445309293137298 | epot = -15.3775111023813 | etot = -14.6249037422166 +827000 ekin = 0.288081469810276 | erot = 0.453218819733682 | epot = -15.3662040316499 | etot = -14.6249037421059 +828000 ekin = 0.270403517644502 | erot = 0.462862712071626 | epot = -15.358169971742 | etot = -14.6249037420259 +829000 ekin = 0.255756724313645 | erot = 0.474017347276416 | epot = -15.354677813577 | etot = -14.624903741987 +830000 ekin = 0.245120383539843 | erot = 0.486332016594477 | epot = -15.3563561421264 | etot = -14.6249037419921 +831000 ekin = 0.238883956789448 | erot = 0.499357971990473 | epot = -15.3631456708169 | etot = -14.624903742037 +832000 ekin = 0.236868645662797 | erot = 0.512595315428093 | epot = -15.3743677032021 | etot = -14.6249037421112 +833000 ekin = 0.238435989568506 | erot = 0.525550909043033 | epot = -15.3888906408115 | etot = -14.6249037421999 +834000 ekin = 0.242658569127625 | erot = 0.537797737790879 | epot = -15.405360049206 | etot = -14.6249037422875 +835000 ekin = 0.248518315375854 | erot = 0.549024910270133 | epot = -15.4224469680061 | etot = -14.6249037423601 +836000 ekin = 0.255095050222772 | erot = 0.559068449138662 | epot = -15.4390672417693 | etot = -14.6249037424078 +837000 ekin = 0.261712817640357 | erot = 0.567916383628495 | epot = -15.4545329436954 | etot = -14.6249037424265 +838000 ekin = 0.268023056778553 | erot = 0.575686784519793 | epot = -15.4686135837165 | etot = -14.6249037424181 +839000 ekin = 0.27401827032314 | erot = 0.582582979367263 | epot = -15.4815049920797 | etot = -14.6249037423893 +840000 ekin = 0.279983100774025 | erot = 0.588834754839967 | epot = -15.4937215979637 | etot = -14.6249037423497 +841000 ekin = 0.286398274628728 | erot = 0.59463702433131 | epot = -15.5059390412703 | etot = -14.6249037423103 +842000 ekin = 0.293816650983536 | erot = 0.600098453281003 | epot = -15.5188188465462 | etot = -14.6249037422817 +843000 ekin = 0.302726774569486 | erot = 0.605208920749049 | epot = -15.5328394375911 | etot = -14.6249037422726 +844000 ekin = 0.313421069061172 | erot = 0.609833296485301 | epot = -15.5481581078353 | etot = -14.6249037422889 +845000 ekin = 0.325887895394733 | erot = 0.613733577818912 | epot = -15.5645252155452 | etot = -14.6249037423315 +846000 ekin = 0.339752400962196 | erot = 0.616615984720894 | epot = -15.5812721280789 | etot = -14.6249037423958 +847000 ekin = 0.354292335348444 | erot = 0.61819407953295 | epot = -15.5973901573525 | etot = -14.6249037424711 +848000 ekin = 0.368542667423182 | erot = 0.618254639142345 | epot = -15.6117010491079 | etot = -14.6249037425423 +849000 ekin = 0.381474241843926 | erot = 0.616711095273524 | epot = -15.6230890797115 | etot = -14.6249037425941 +850000 ekin = 0.392198266661771 | erot = 0.613631554979492 | epot = -15.6307335642567 | etot = -14.6249037426155 +851000 ekin = 0.40012936773711 | erot = 0.609234588535909 | epot = -15.6342676988772 | etot = -14.6249037426042 +852000 ekin = 0.405049998797733 | erot = 0.603854451146916 | epot = -15.633808192512 | etot = -14.6249037425674 +853000 ekin = 0.407056563941561 | erot = 0.597885334648249 | epot = -15.6298456411086 | etot = -14.6249037425187 +854000 ekin = 0.406415158938748 | erot = 0.591718979210661 | epot = -15.6230378806227 | etot = -14.6249037424733 +855000 ekin = 0.403390043512858 | erot = 0.585690332509252 | epot = -15.6139841184645 | etot = -14.6249037424423 +856000 ekin = 0.398116166002726 | erot = 0.580042463525136 | epot = -15.6030623719571 | etot = -14.6249037424293 +857000 ekin = 0.390568016159967 | erot = 0.574915889724967 | epot = -15.5903876483136 | etot = -14.6249037424286 +858000 ekin = 0.380638245096081 | erot = 0.570361176880736 | epot = -15.5759031644054 | etot = -14.6249037424286 +859000 ekin = 0.368297168914653 | erot = 0.566367903415377 | epot = -15.5595688147452 | etot = -14.6249037424151 +860000 ekin = 0.353771484486348 | erot = 0.56289933566704 | epot = -15.5415745625316 | etot = -14.6249037423782 +861000 ekin = 0.337668189076058 | erot = 0.55992119051608 | epot = -15.522493121908 | etot = -14.6249037423159 +862000 ekin = 0.320982687534733 | erot = 0.55741511441171 | epot = -15.5033015441828 | etot = -14.6249037422364 +863000 ekin = 0.304965814691443 | erot = 0.555372641472256 | epot = -15.4852421983211 | etot = -14.6249037421574 +864000 ekin = 0.290872653003623 | erot = 0.553772082573975 | epot = -15.4695484776774 | etot = -14.6249037420998 +865000 ekin = 0.279660774249956 | erot = 0.552546988655193 | epot = -15.4571115049878 | etot = -14.6249037420826 +866000 ekin = 0.271730646599716 | erot = 0.551558423386406 | epot = -15.448192812101 | etot = -14.6249037421149 +867000 ekin = 0.266795961580917 | erot = 0.550582916186157 | epot = -15.44228261996 | etot = -14.624903742193 +868000 ekin = 0.263936467175858 | erot = 0.549323573880104 | epot = -15.4381637833559 | etot = -14.6249037422999 +869000 ekin = 0.261831470221839 | erot = 0.547444696243376 | epot = -15.4341799088748 | etot = -14.6249037424095 +870000 ekin = 0.259116433169107 | erot = 0.544622620095519 | epot = -15.4286427957584 | etot = -14.6249037424938 +871000 ekin = 0.25476611341807 | erot = 0.540599894777859 | epot = -15.4202697507262 | etot = -14.6249037425303 +872000 ekin = 0.248397230690975 | erot = 0.535228153627688 | epot = -15.4085291268279 | etot = -14.6249037425092 +873000 ekin = 0.240403953825284 | erot = 0.528487826572668 | epot = -15.3937955228335 | etot = -14.6249037424356 +874000 ekin = 0.23188412578265 | erot = 0.52047931782111 | epot = -15.3772671859324 | etot = -14.6249037423286 +875000 ekin = 0.224371090312889 | erot = 0.51138848970078 | epot = -15.3606633222303 | etot = -14.6249037422166 +876000 ekin = 0.219440883379249 | erot = 0.501436812694071 | epot = -15.3457814382023 | etot = -14.624903742129 +877000 ekin = 0.218302972735591 | erot = 0.490831150818216 | epot = -15.3340378656416 | etot = -14.6249037420878 +878000 ekin = 0.221492456262699 | erot = 0.479728387736622 | epot = -15.3261245861005 | etot = -14.6249037421012 +879000 ekin = 0.228756262274367 | erot = 0.468225594693664 | epot = -15.3218855991281 | etot = -14.6249037421601 +880000 ekin = 0.239169160088235 | erot = 0.456378166082075 | epot = -15.3204510684122 | etot = -14.6249037422419 +881000 ekin = 0.251443176614178 | erot = 0.444238659512956 | epot = -15.3205855784449 | etot = -14.6249037423178 +882000 ekin = 0.264330844663498 | erot = 0.431901289695958 | epot = -15.3211358767212 | etot = -14.6249037423617 +883000 ekin = 0.276992343361542 | erot = 0.419534292632451 | epot = -15.3214303783535 | etot = -14.6249037423595 +884000 ekin = 0.289210952362652 | erot = 0.407386172192625 | epot = -15.321500866868 | etot = -14.6249037423127 +885000 ekin = 0.301394205510712 | erot = 0.395760928443729 | epot = -15.3220588761924 | etot = -14.6249037422379 +886000 ekin = 0.314368599205627 | erot = 0.384968165379708 | epot = -15.3242405067466 | etot = -14.6249037421612 +887000 ekin = 0.329038341775269 | erot = 0.375262338090432 | epot = -15.3292044219761 | etot = -14.6249037421104 +888000 ekin = 0.3460151111552 | erot = 0.366788650327974 | epot = -15.337707503589 | etot = -14.6249037421058 +889000 ekin = 0.365329693883301 | erot = 0.359550947377142 | epot = -15.3497843834163 | etot = -14.6249037421559 +890000 ekin = 0.386310696217007 | erot = 0.353410826837943 | epot = -15.364625265308 | etot = -14.6249037422531 +891000 ekin = 0.40766808705505 | erot = 0.348119126036606 | epot = -15.3806909554677 | etot = -14.624903742376 +892000 ekin = 0.427761236103282 | erot = 0.343372786941987 | epot = -15.3960377655415 | etot = -14.6249037424963 +893000 ekin = 0.444977236019449 | erot = 0.33888352569265 | epot = -15.4087645042971 | etot = -14.624903742585 +894000 ekin = 0.458112158680458 | erot = 0.334441343917185 | epot = -15.4174572452192 | etot = -14.6249037426215 +895000 ekin = 0.466648008331883 | erot = 0.329956933565113 | epot = -15.4215086844963 | etot = -14.6249037425993 +896000 ekin = 0.470850232519732 | erot = 0.325472374552551 | epot = -15.4212263495988 | etot = -14.6249037425265 +897000 ekin = 0.471664510488006 | erot = 0.321137893833118 | epot = -15.4177061467451 | etot = -14.624903742424 +898000 ekin = 0.470447771985807 | erot = 0.317161282107798 | epot = -15.4125127964124 | etot = -14.6249037423188 +899000 ekin = 0.468609320535655 | erot = 0.313743247831532 | epot = -15.407256310605 | etot = -14.6249037422378 +900000 ekin = 0.467255363896805 | erot = 0.311015004595507 | epot = -15.403174110693 | etot = -14.6249037422007 +901000 ekin = 0.466923299456955 | erot = 0.308993431077898 | epot = -15.4008204727509 | etot = -14.624903742216 +902000 ekin = 0.467466399705958 | erot = 0.307564919774008 | epot = -15.3999350617591 | etot = -14.6249037422791 +903000 ekin = 0.468112799245358 | erot = 0.306502589385531 | epot = -15.3995191310034 | etot = -14.6249037423725 +904000 ekin = 0.467682260080958 | erot = 0.305513914729679 | epot = -15.398099917282 | etot = -14.6249037424714 +905000 ekin = 0.464906903208091 | erot = 0.304308207539486 | epot = -15.3941188532968 | etot = -14.6249037425492 +906000 ekin = 0.458775313350218 | erot = 0.302667437698602 | epot = -15.386346493633 | etot = -14.6249037425842 +907000 ekin = 0.448811106797068 | erot = 0.300501710925682 | epot = -15.3742165602888 | etot = -14.624903742566 +908000 ekin = 0.435212888278286 | erot = 0.297873922704326 | epot = -15.3579905534802 | etot = -14.6249037424976 +909000 ekin = 0.418821166578994 | erot = 0.294986492955548 | epot = -15.338711401929 | etot = -14.6249037423944 +910000 ekin = 0.400928155652122 | erot = 0.292134043124749 | epot = -15.3179659410565 | etot = -14.6249037422796 +911000 ekin = 0.382990731318649 | erot = 0.289635345607696 | epot = -15.2975298191034 | etot = -14.6249037421771 +912000 ekin = 0.366329155569864 | erot = 0.28776245704618 | epot = -15.2789953547216 | etot = -14.6249037421055 +913000 ekin = 0.351888443631227 | erot = 0.286683662572629 | epot = -15.2634758482788 | etot = -14.624903742075 +914000 ekin = 0.340111462795541 | erot = 0.286431278414487 | epot = -15.2514464832954 | etot = -14.6249037420854 +915000 ekin = 0.330936398540049 | erot = 0.286898247267082 | epot = -15.2427383879356 | etot = -14.6249037421284 +916000 ekin = 0.323899271601486 | erot = 0.287861143478391 | epot = -15.2366641572706 | etot = -14.6249037421907 +917000 ekin = 0.318302399047232 | erot = 0.289022784865087 | epot = -15.2322289261691 | etot = -14.6249037422568 +918000 ekin = 0.313403328231463 | erot = 0.290065205370856 | epot = -15.2283722759152 | etot = -14.6249037423129 +919000 ekin = 0.308582994046901 | erot = 0.290702987753991 | epot = -15.2241897241499 | etot = -14.624903742349 +920000 ekin = 0.303462620954368 | erot = 0.290727692025052 | epot = -15.2190940553399 | etot = -14.6249037423605 +921000 ekin = 0.297952758522196 | erot = 0.290036267627498 | epot = -15.2128927684978 | etot = -14.6249037423481 +922000 ekin = 0.29223232916649 | erot = 0.28863969692327 | epot = -15.2057757684075 | etot = -14.6249037423178 +923000 ekin = 0.286668877937277 | erot = 0.286652137103424 | epot = -15.1982247573193 | etot = -14.6249037422786 +924000 ekin = 0.28170186865761 | erot = 0.28426466875578 | epot = -15.1908702796539 | etot = -14.6249037422405 +925000 ekin = 0.277717553237222 | erot = 0.281710557645316 | epot = -15.1843318530947 | etot = -14.6249037422121 +926000 ekin = 0.274945509178671 | erot = 0.279230091666927 | epot = -15.1790793430443 | etot = -14.6249037421988 +927000 ekin = 0.273402631519431 | erot = 0.277042382113437 | epot = -15.1753487558338 | etot = -14.624903742201 +928000 ekin = 0.272900230271358 | erot = 0.275329232545622 | epot = -15.1731332050314 | etot = -14.6249037422144 +929000 ekin = 0.273115271901108 | erot = 0.274232799537457 | epot = -15.1722518136694 | etot = -14.6249037422308 +930000 ekin = 0.273710515356084 | erot = 0.273865029644295 | epot = -15.1724792872405 | etot = -14.6249037422402 +931000 ekin = 0.274474107140427 | erot = 0.274323617229163 | epot = -15.1737014666035 | etot = -14.6249037422339 +932000 ekin = 0.275440857683932 | erot = 0.275707340217243 | epot = -15.1760519401082 | etot = -14.624903742207 +933000 ekin = 0.276957575782685 | erot = 0.278123705988738 | epot = -15.1799850239326 | etot = -14.6249037421612 +934000 ekin = 0.279664435384645 | erot = 0.281683992543778 | epot = -15.186252170033 | etot = -14.6249037421046 +935000 ekin = 0.284382433297568 | erot = 0.286484503522986 | epot = -15.1957706788719 | etot = -14.6249037420513 +936000 ekin = 0.291920557580458 | erot = 0.292577187598382 | epot = -15.2094014871973 | etot = -14.6249037420184 +937000 ekin = 0.302840159170039 | erot = 0.299936553990847 | epot = -15.2276804551831 | etot = -14.6249037420222 +938000 ekin = 0.317231541763436 | erot = 0.308432066638964 | epot = -15.2505673504756 | etot = -14.6249037420732 +939000 ekin = 0.334562734704465 | erot = 0.317815317270747 | epot = -15.277281794148 | etot = -14.6249037421728 +940000 ekin = 0.35364952180483 | erot = 0.327729086105148 | epot = -15.3062823502215 | etot = -14.6249037423115 +941000 ekin = 0.372770367646405 | erot = 0.337741122003473 | epot = -15.3354152321199 | etot = -14.62490374247 +942000 ekin = 0.389915662531244 | erot = 0.34739974979893 | epot = -15.3622191549524 | etot = -14.6249037426222 +943000 ekin = 0.403126345738701 | erot = 0.356302369933728 | epot = -15.3843324584131 | etot = -14.6249037427407 +944000 ekin = 0.410851754405684 | erot = 0.364163156178504 | epot = -15.3999186533874 | etot = -14.6249037428032 +945000 ekin = 0.41224792095984 | erot = 0.370864511414023 | epot = -15.4080161751712 | etot = -14.6249037427973 +946000 ekin = 0.407348747779498 | erot = 0.376479254456982 | epot = -15.4087317449601 | etot = -14.6249037427236 +947000 ekin = 0.397071124216324 | erot = 0.381256899558077 | epot = -15.4032317663699 | etot = -14.6249037425955 +948000 ekin = 0.38305345572573 | erot = 0.385576026490354 | epot = -15.3935332246524 | etot = -14.6249037424363 +949000 ekin = 0.367364810069699 | erot = 0.389872987608877 | epot = -15.3821415399525 | etot = -14.624903742274 +950000 ekin = 0.352149150210297 | erot = 0.394562514442363 | epot = -15.3716154067876 | etot = -14.6249037421349 +951000 ekin = 0.339280178142264 | erot = 0.399966938640697 | epot = -15.364150858822 | etot = -14.6249037420391 +952000 ekin = 0.330096120378427 | erot = 0.406268489131276 | epot = -15.3612683515059 | etot = -14.6249037419962 +953000 ekin = 0.32526183166892 | erot = 0.413492937870355 | epot = -15.3636585115441 | etot = -14.6249037420048 +954000 ekin = 0.324774911928697 | erot = 0.421526046052984 | epot = -15.3712047000353 | etot = -14.6249037420537 +955000 ekin = 0.328098170458837 | erot = 0.430156858160225 | epot = -15.3831587707443 | etot = -14.6249037421253 +956000 ekin = 0.334370903123397 | erot = 0.439135698167057 | epot = -15.3984103434923 | etot = -14.6249037422019 +957000 ekin = 0.342633913360124 | erot = 0.44823123979963 | epot = -15.4157688954295 | etot = -14.6249037422697 +958000 ekin = 0.352004139469675 | erot = 0.457271615168161 | epot = -15.4341794969606 | etot = -14.6249037423228 +959000 ekin = 0.361755395785515 | erot = 0.466159587644429 | epot = -15.4528187257936 | etot = -14.6249037423637 +960000 ekin = 0.37129634840351 | erot = 0.474860087933521 | epot = -15.4710601787381 | etot = -14.624903742401 +961000 ekin = 0.380073790913227 | erot = 0.483367158176183 | epot = -15.4883446915346 | etot = -14.6249037424452 +962000 ekin = 0.387455548951145 | erot = 0.491663490522134 | epot = -15.5040227819764 | etot = -14.6249037425031 +963000 ekin = 0.392654097313064 | erot = 0.499687295633833 | epot = -15.5172451355218 | etot = -14.6249037425749 +964000 ekin = 0.394737939560465 | erot = 0.507318071997362 | epot = -15.52695975421 | etot = -14.6249037426522 +965000 ekin = 0.392748486468401 | erot = 0.514386334668901 | epot = -15.5320385638565 | etot = -14.6249037427192 +966000 ekin = 0.385905473254046 | erot = 0.520705106529118 | epot = -15.5315143225403 | etot = -14.6249037427571 +967000 ekin = 0.373852021646475 | erot = 0.526114369236053 | epot = -15.5248701336312 | etot = -14.6249037427486 +968000 ekin = 0.356869417136842 | erot = 0.530525868586128 | epot = -15.5122990284073 | etot = -14.6249037426844 +969000 ekin = 0.335986889835165 | erot = 0.533955228285004 | epot = -15.4948458606873 | etot = -14.6249037425671 +970000 ekin = 0.312927788673001 | erot = 0.536531428462375 | epot = -15.4743629595488 | etot = -14.6249037424134 +971000 ekin = 0.289872105907279 | erot = 0.538479668129898 | epot = -15.4532555162884 | etot = -14.6249037422512 +972000 ekin = 0.269070232406882 | erot = 0.5400808983618 | epot = -15.4340548728819 | etot = -14.6249037421133 +973000 ekin = 0.252397022945549 | erot = 0.54161782723096 | epot = -15.4189185922049 | etot = -14.6249037420284 +974000 ekin = 0.240964852822479 | erot = 0.543321042151966 | epot = -15.4091896369876 | etot = -14.6249037420132 +975000 ekin = 0.23490216482404 | erot = 0.545328986458525 | epot = -15.4051348933507 | etot = -14.6249037420682 +976000 ekin = 0.233353466621782 | erot = 0.547671994179659 | epot = -15.4059292029795 | etot = -14.6249037421781 +977000 ekin = 0.234692201089083 | erot = 0.550284513866881 | epot = -15.4098804572724 | etot = -14.6249037423164 +978000 ekin = 0.236887903180263 | erot = 0.553043053342472 | epot = -15.4148346989741 | etot = -14.6249037424514 +979000 ekin = 0.237945797131594 | erot = 0.555821040963433 | epot = -15.4186705806471 | etot = -14.6249037425521 +980000 ekin = 0.236334546963168 | erot = 0.558547250125055 | epot = -15.4197855396823 | etot = -14.6249037425941 +981000 ekin = 0.231322843924042 | erot = 0.561252158432646 | epot = -15.4174787449221 | etot = -14.6249037425654 +982000 ekin = 0.223154169544533 | erot = 0.564087592074629 | epot = -15.4121455040889 | etot = -14.6249037424697 +983000 ekin = 0.213008719539339 | erot = 0.567310103886669 | epot = -15.4052225657532 | etot = -14.6249037423272 +984000 ekin = 0.202740628548441 | erot = 0.571227590062575 | epot = -15.3988719607827 | etot = -14.6249037421716 +985000 ekin = 0.194435665154694 | erot = 0.576119771487871 | epot = -15.3954591786846 | etot = -14.624903742042 +986000 ekin = 0.189894304519126 | erot = 0.58215285815263 | epot = -15.3969509046435 | etot = -14.6249037419717 +987000 ekin = 0.190182835424942 | erot = 0.589313613953793 | epot = -15.4044001913571 | etot = -14.6249037419783 +988000 ekin = 0.195390213187374 | erot = 0.597385005524008 | epot = -15.4176789607685 | etot = -14.6249037420571 +989000 ekin = 0.204671362362343 | erot = 0.605974905403727 | epot = -15.4355500099486 | etot = -14.6249037421825 +990000 ekin = 0.216563394578633 | erot = 0.614593273597528 | epot = -15.4560604104923 | etot = -14.6249037423162 +991000 ekin = 0.229465191861939 | erot = 0.622757127490605 | epot = -15.477126061773 | etot = -14.6249037424204 +992000 ekin = 0.24211427112869 | erot = 0.630092599916922 | epot = -15.4971106135161 | etot = -14.6249037424704 +993000 ekin = 0.253902581479766 | erot = 0.636403793831493 | epot = -15.5152101177725 | etot = -14.6249037424612 +994000 ekin = 0.264939510335544 | erot = 0.641689105047928 | epot = -15.5315323577914 | etot = -14.6249037424079 +995000 ekin = 0.275864888578878 | erot = 0.646102898208469 | epot = -15.5468715291258 | etot = -14.6249037423384 +996000 ekin = 0.287497820769962 | erot = 0.649877086441122 | epot = -15.562278649495 | etot = -14.6249037422839 +997000 ekin = 0.300450307467282 | erot = 0.653227423573226 | epot = -15.578581473309 | etot = -14.6249037422685 +998000 ekin = 0.314829914377661 | erot = 0.656270894957595 | epot = -15.5960045516386 | etot = -14.6249037423033 +999000 ekin = 0.330110494517446 | erot = 0.658973630822486 | epot = -15.613987867725 | etot = -14.6249037423851 +1000000 ekin = 0.345190458651126 | erot = 0.66113833946702 | epot = -15.6312325406162 | etot = -14.624903742498 + 1000000 0.025569664 -1.5839232 0.020799898 -1.5286042 -3.5789082e-06 +Loop time of 30.1999 on 4 procs for 1000000 steps with 10 atoms + +Performance: 28609.339 tau/day, 33112.661 timesteps/s +96.4% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.90762 | 10.291 | 18.476 | 234.3 | 34.08 +Bond | 0.11783 | 0.39332 | 0.61914 | 34.0 | 1.30 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 2.8711 | 3.8042 | 4.7159 | 34.0 | 12.60 +Output | 2e-05 | 3.15e-05 | 3.6e-05 | 0.0 | 0.00 +Modify | 0.27052 | 1.1583 | 1.9428 | 63.9 | 3.84 +Other | | 14.55 | | | 48.19 + +Nlocal: 2.5 ave 5 max 0 min +Histogram: 1 0 1 0 0 0 0 0 1 1 +Nghost: 7.5 ave 10 max 5 min +Histogram: 1 0 1 0 0 0 0 0 1 1 +Neighs: 18.5 ave 35 max 0 min +Histogram: 1 0 1 0 0 0 0 0 1 1 + +Total # of neighbors = 74 +Ave neighs/atom = 7.4 +Ave special neighs/atom = 3.6 +Neighbor list builds = 0 +Dangerous builds = 0 + +#write_restart config.${number}.* +Total wall time: 0:00:30 diff --git a/examples/USER/drude/toluene/data.toluene b/examples/USER/drude/toluene/data.toluene index 48d44016d782c207004557b4a03eaed0a7835ee5..d67af7c311129bdd15133d569d8fb30247cca710 100644 --- a/examples/USER/drude/toluene/data.toluene +++ b/examples/USER/drude/toluene/data.toluene @@ -79,10 +79,10 @@ Dihedral Coeffs Improper Coeffs - 1 0.0000 2.1999 0.0000 0.0000 # CAO-CAO-CAT-CTT - 2 0.0000 2.1999 0.0000 0.0000 # CAT-CAM-CAO-HAT - 3 0.0000 2.1999 0.0000 0.0000 # CAO-CAP-CAM-HAT - 4 0.0000 2.1999 0.0000 0.0000 # CAM-CAM-CAP-HAT + 1 2.1999 0.0000 0.0000 -1.0000 0 # CAO-CAO-CAT-CTT + 2 2.1999 0.0000 0.0000 -1.0000 0 # CAT-CAM-CAO-HAT + 3 2.1999 0.0000 0.0000 -1.0000 0 # CAO-CAP-CAM-HAT + 4 2.1999 0.0000 0.0000 -1.0000 0 # CAM-CAM-CAP-HAT Atoms diff --git a/examples/USER/drude/toluene/in.toluene.lang b/examples/USER/drude/toluene/in.toluene.lang index 8f00c24a4b2739f9418cefed4d438c005091f433..ba40a3bcde321d41592f5287452995f0a1fcd971 100644 --- a/examples/USER/drude/toluene/in.toluene.lang +++ b/examples/USER/drude/toluene/in.toluene.lang @@ -7,7 +7,7 @@ atom_style full bond_style harmonic angle_style harmonic dihedral_style opls -improper_style opls +improper_style fourier special_bonds lj/coul 0.0 0.0 0.5 pair_style lj/cut/thole/long 2.600 8.0 8.0 @@ -109,7 +109,7 @@ fix fNPH all nve compute cTEMP all temp/drude -thermo_style custom step cpu etotal ke temp pe ebond eangle edihed eimp evdwl ecoul elong press vol c_cTEMP[1] c_cTEMP[2] +thermo_style custom step etotal ke temp pe ebond eangle edihed eimp evdwl ecoul elong press vol c_cTEMP[1] c_cTEMP[2] thermo 50 timestep 0.5 diff --git a/examples/USER/drude/toluene/in.toluene.nh b/examples/USER/drude/toluene/in.toluene.nh index 05b35ca91936b4573d9fc8f49af13bce78e5f99c..7a5aecc57969c1f2e6741080db21ff10d52e8452 100644 --- a/examples/USER/drude/toluene/in.toluene.nh +++ b/examples/USER/drude/toluene/in.toluene.nh @@ -7,7 +7,7 @@ atom_style full bond_style harmonic angle_style harmonic dihedral_style opls -improper_style opls +improper_style fourier special_bonds lj/coul 0.0 0.0 0.5 pair_style lj/cut/thole/long 2.600 8.0 8.0 @@ -115,7 +115,7 @@ fix fINVERSE all drude/transform/inverse fix fMOMENTUM all momentum 100 linear 1 1 1 -thermo_style custom step cpu etotal ke temp pe ebond eangle edihed eimp evdwl ecoul elong press vol c_cTEMP[1] c_cTEMP[2] +thermo_style custom step etotal ke temp pe ebond eangle edihed eimp evdwl ecoul elong press vol c_cTEMP[1] c_cTEMP[2] thermo 50 timestep 0.5 diff --git a/examples/USER/drude/toluene/log.27Nov18.toluene.lang.g++.1 b/examples/USER/drude/toluene/log.27Nov18.toluene.lang.g++.1 deleted file mode 100644 index 08cc2f0f5c429c083cac7b3ff864c8bef3086674..0000000000000000000000000000000000000000 --- a/examples/USER/drude/toluene/log.27Nov18.toluene.lang.g++.1 +++ /dev/null @@ -1,14 +0,0 @@ -LAMMPS (27 Nov 2018) - using 1 OpenMP thread(s) per MPI task -# 250 toluene system for drude polarizability example (Langevin) - -units real -boundary p p p - -atom_style full -bond_style harmonic -angle_style harmonic -dihedral_style opls -improper_style opls -ERROR: Unknown improper style opls (src/force.cpp:634) -Last command: improper_style opls diff --git a/examples/USER/drude/toluene/log.27Nov18.toluene.lang.g++.4 b/examples/USER/drude/toluene/log.27Nov18.toluene.lang.g++.4 deleted file mode 100644 index 08cc2f0f5c429c083cac7b3ff864c8bef3086674..0000000000000000000000000000000000000000 --- a/examples/USER/drude/toluene/log.27Nov18.toluene.lang.g++.4 +++ /dev/null @@ -1,14 +0,0 @@ -LAMMPS (27 Nov 2018) - using 1 OpenMP thread(s) per MPI task -# 250 toluene system for drude polarizability example (Langevin) - -units real -boundary p p p - -atom_style full -bond_style harmonic -angle_style harmonic -dihedral_style opls -improper_style opls -ERROR: Unknown improper style opls (src/force.cpp:634) -Last command: improper_style opls diff --git a/examples/USER/drude/toluene/log.27Nov18.toluene.nh.g++.1 b/examples/USER/drude/toluene/log.27Nov18.toluene.nh.g++.1 deleted file mode 100644 index a6807f8ee1dffa955e5566453a2d0a3cab82cab1..0000000000000000000000000000000000000000 --- a/examples/USER/drude/toluene/log.27Nov18.toluene.nh.g++.1 +++ /dev/null @@ -1,14 +0,0 @@ -LAMMPS (27 Nov 2018) - using 1 OpenMP thread(s) per MPI task -# 250 toluene system for drude polarizability example (Nose-Hoover) - -units real -boundary p p p - -atom_style full -bond_style harmonic -angle_style harmonic -dihedral_style opls -improper_style opls -ERROR: Unknown improper style opls (src/force.cpp:634) -Last command: improper_style opls diff --git a/examples/USER/drude/toluene/log.27Nov18.toluene.nh.g++.4 b/examples/USER/drude/toluene/log.27Nov18.toluene.nh.g++.4 deleted file mode 100644 index a6807f8ee1dffa955e5566453a2d0a3cab82cab1..0000000000000000000000000000000000000000 --- a/examples/USER/drude/toluene/log.27Nov18.toluene.nh.g++.4 +++ /dev/null @@ -1,14 +0,0 @@ -LAMMPS (27 Nov 2018) - using 1 OpenMP thread(s) per MPI task -# 250 toluene system for drude polarizability example (Nose-Hoover) - -units real -boundary p p p - -atom_style full -bond_style harmonic -angle_style harmonic -dihedral_style opls -improper_style opls -ERROR: Unknown improper style opls (src/force.cpp:634) -Last command: improper_style opls diff --git a/examples/USER/drude/toluene/log.7Aug19.toluene.lang.g++.1 b/examples/USER/drude/toluene/log.7Aug19.toluene.lang.g++.1 new file mode 100644 index 0000000000000000000000000000000000000000..71ffdb0c8caf095e243335feeb7fe8b85fd92a49 --- /dev/null +++ b/examples/USER/drude/toluene/log.7Aug19.toluene.lang.g++.1 @@ -0,0 +1,254 @@ +LAMMPS (7 Aug 2019) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) + using 1 OpenMP thread(s) per MPI task +# 250 toluene system for drude polarizability example (Langevin) + +units real +boundary p p p + +atom_style full +bond_style harmonic +angle_style harmonic +dihedral_style opls +improper_style fourier +special_bonds lj/coul 0.0 0.0 0.5 + +pair_style lj/cut/thole/long 2.600 8.0 8.0 +pair_modify mix geometric tail yes +kspace_style pppm 1.0e-4 + +read_data data.toluene extra/special/per/atom 1 + orthogonal box = (-18.2908 -18.1636 -18.223) to (18.3357 18.1621 18.3287) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 5500 atoms + scanning bonds ... + 4 = max bonds/atom + scanning angles ... + 6 = max angles/atom + scanning dihedrals ... + 8 = max dihedrals/atom + scanning impropers ... + 2 = max impropers/atom + reading bonds ... + 5500 bonds + reading angles ... + 6000 angles + reading dihedrals ... + 6000 dihedrals + reading impropers ... + 1500 impropers + 5 = max # of 1-2 neighbors + 10 = max # of 1-3 neighbors + 16 = max # of 1-4 neighbors + 20 = max # of special neighbors + special bonds CPU = 0.00199628 secs + read_data CPU = 0.0169649 secs + +comm_modify vel yes + +group gTOLUENE molecule 1:250 +5500 atoms in group gTOLUENE +group gCORES type 1 2 3 4 5 6 7 +3750 atoms in group gCORES +group gDRUDES type 8 9 10 11 12 +1750 atoms in group gDRUDES + +pair_coeff 1 1 0.069998 3.550000 1.620000 # CAT CAT +pair_coeff 1 2 0.069998 3.550000 1.620000 # CAT CAO +pair_coeff 1 3 0.069998 3.550000 1.620000 # CAT CAM +pair_coeff 1 4 0.069998 3.550000 1.620000 # CAT CAP +pair_coeff 1 5 0.067968 3.524911 1.620000 # CAT CTT +pair_coeff 1 6 0.045825 2.931041 0.000000 # CAT HAT +pair_coeff 1 7 0.045825 2.931041 0.000000 # CAT HT +pair_coeff 2 2 0.069998 3.550000 1.620000 # CAO CAO +pair_coeff 2 3 0.069998 3.550000 1.620000 # CAO CAM +pair_coeff 2 4 0.069998 3.550000 1.620000 # CAO CAP +pair_coeff 2 5 0.067968 3.524911 1.620000 # CAO CTT +pair_coeff 2 6 0.045825 2.931041 0.000000 # CAO HAT +pair_coeff 2 7 0.045825 2.931041 0.000000 # CAO HT +pair_coeff 3 3 0.069998 3.550000 1.620000 # CAM CAM +pair_coeff 3 4 0.069998 3.550000 1.620000 # CAM CAP +pair_coeff 3 5 0.067968 3.524911 1.620000 # CAM CTT +pair_coeff 3 6 0.045825 2.931041 0.000000 # CAM HAT +pair_coeff 3 7 0.045825 2.931041 0.000000 # CAM HT +pair_coeff 4 4 0.069998 3.550000 1.620000 # CAP CAP +pair_coeff 4 5 0.067968 3.524911 1.620000 # CAP CTT +pair_coeff 4 6 0.045825 2.931041 0.000000 # CAP HAT +pair_coeff 4 7 0.045825 2.931041 0.000000 # CAP HT +pair_coeff 5 5 0.065997 3.500000 1.620000 # CTT CTT +pair_coeff 5 6 0.044496 2.910326 0.000000 # CTT HAT +pair_coeff 5 7 0.044496 2.910326 0.000000 # CTT HT +pair_coeff 6 6 0.029999 2.420000 0.000000 # HAT HAT +pair_coeff 6 7 0.029999 2.420000 0.000000 # HAT HT +pair_coeff 7 7 0.029999 2.420000 0.000000 # HT HT +pair_coeff 1 8 0.000000 0.000000 1.620000 # CAT D_CAT +pair_coeff 1 9 0.000000 0.000000 1.620000 # CAT D_CAO +pair_coeff 1 10 0.000000 0.000000 1.620000 # CAT D_CAM +pair_coeff 1 11 0.000000 0.000000 1.620000 # CAT D_CAP +pair_coeff 1 12 0.000000 0.000000 1.620000 # CAT D_CTT +pair_coeff 2 8 0.000000 0.000000 1.620000 # CAO D_CAT +pair_coeff 2 9 0.000000 0.000000 1.620000 # CAO D_CAO +pair_coeff 2 10 0.000000 0.000000 1.620000 # CAO D_CAM +pair_coeff 2 11 0.000000 0.000000 1.620000 # CAO D_CAP +pair_coeff 2 12 0.000000 0.000000 1.620000 # CAO D_CTT +pair_coeff 3 8 0.000000 0.000000 1.620000 # CAM D_CAT +pair_coeff 3 9 0.000000 0.000000 1.620000 # CAM D_CAO +pair_coeff 3 10 0.000000 0.000000 1.620000 # CAM D_CAM +pair_coeff 3 11 0.000000 0.000000 1.620000 # CAM D_CAP +pair_coeff 3 12 0.000000 0.000000 1.620000 # CAM D_CTT +pair_coeff 4 8 0.000000 0.000000 1.620000 # CAP D_CAT +pair_coeff 4 9 0.000000 0.000000 1.620000 # CAP D_CAO +pair_coeff 4 10 0.000000 0.000000 1.620000 # CAP D_CAM +pair_coeff 4 11 0.000000 0.000000 1.620000 # CAP D_CAP +pair_coeff 4 12 0.000000 0.000000 1.620000 # CAP D_CTT +pair_coeff 5 8 0.000000 0.000000 1.620000 # CTT D_CAT +pair_coeff 5 9 0.000000 0.000000 1.620000 # CTT D_CAO +pair_coeff 5 10 0.000000 0.000000 1.620000 # CTT D_CAM +pair_coeff 5 11 0.000000 0.000000 1.620000 # CTT D_CAP +pair_coeff 5 12 0.000000 0.000000 1.620000 # CTT D_CTT +pair_coeff 8 8 0.000000 0.000000 1.620000 # D_CAT D_CAT +pair_coeff 8 9 0.000000 0.000000 1.620000 # D_CAT D_CAO +pair_coeff 8 10 0.000000 0.000000 1.620000 # D_CAT D_CAM +pair_coeff 8 11 0.000000 0.000000 1.620000 # D_CAT D_CAP +pair_coeff 8 12 0.000000 0.000000 1.620000 # D_CAT D_CTT +pair_coeff 9 9 0.000000 0.000000 1.620000 # D_CAO D_CAO +pair_coeff 9 10 0.000000 0.000000 1.620000 # D_CAO D_CAM +pair_coeff 9 11 0.000000 0.000000 1.620000 # D_CAO D_CAP +pair_coeff 9 12 0.000000 0.000000 1.620000 # D_CAO D_CTT +pair_coeff 10 10 0.000000 0.000000 1.620000 # D_CAM D_CAM +pair_coeff 10 11 0.000000 0.000000 1.620000 # D_CAM D_CAP +pair_coeff 10 12 0.000000 0.000000 1.620000 # D_CAM D_CTT +pair_coeff 11 11 0.000000 0.000000 1.620000 # D_CAP D_CAP +pair_coeff 11 12 0.000000 0.000000 1.620000 # D_CAP D_CTT +pair_coeff 12 12 0.000000 0.000000 1.620000 # D_CTT D_CTT + +neighbor 2.0 bin + +variable vTEMP equal 260.0 +variable vTEMP_D equal 1.0 +variable vPRESS equal 1.0 + +velocity gCORES create ${vTEMP} 12345 +velocity gCORES create 260 12345 +velocity gDRUDES create ${vTEMP_D} 12345 +velocity gDRUDES create 1 12345 + +fix fDRUDE all drude C C C C C N N D D D D D + +fix fSHAKE gCORES shake 0.0001 20 0 b 4 6 7 8 + 1250 = # of size 2 clusters + 0 = # of size 3 clusters + 250 = # of size 4 clusters + 0 = # of frozen angles + find clusters CPU = 0.000807762 secs + +fix fLANG all langevin/drude ${vTEMP} 100.0 200611 ${vTEMP_D} 20.0 260514 zero yes +fix fLANG all langevin/drude 260 100.0 200611 ${vTEMP_D} 20.0 260514 zero yes +fix fLANG all langevin/drude 260 100.0 200611 1 20.0 260514 zero yes +fix fNPH all nve + +compute cTEMP all temp/drude + +thermo_style custom step etotal ke temp pe ebond eangle edihed eimp evdwl ecoul elong press vol c_cTEMP[1] c_cTEMP[2] +thermo 50 + +timestep 0.5 +run 2000 +PPPM initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:323) + G vector (1/distance) = 0.382011 + grid = 40 40 40 + stencil order = 5 + estimated absolute RMS force accuracy = 0.0325934 + estimated relative force accuracy = 9.8154e-05 + using double precision FFTW3 + 3d grid and FFT values/proc = 103823 64000 +Rebuild special list taking Drude particles into account +Old max number of 1-2 to 1-4 neighbors: 19 +New max number of 1-2 to 1-4 neighbors: 20 (+1) +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 10 + ghost atom cutoff = 10 + binsize = 5, bins = 8 8 8 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut/thole/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 42.06 | 42.06 | 42.06 Mbytes +Step TotEng KinEng Temp PotEng E_bond E_angle E_dihed E_impro E_vdwl E_coul E_long Press Volume c_cTEMP[1] c_cTEMP[2] + 0 11086.347 2910.7282 202.07402 8175.6191 6565.4851 20.333365 1.0706727e-06 -3299.85 4972.8631 1306116.6 -1306199.8 40273.68 48631.318 314.89553 3.1777821 + 50 4782.1702 4728.7435 328.28767 53.426722 1812.2203 685.37824 683.70917 -3277.1645 797.34329 1305983.2 -1306631.2 16874.358 48631.318 448.52419 116.25477 + 100 2906.0879 3699.8031 256.85465 -793.7152 978.15364 778.36908 862.30899 -3270.1722 468.44888 1306096.8 -1306707.6 15631.384 48631.318 382.26408 35.748403 + 150 2089.0918 3593.0499 249.44342 -1503.9581 751.32283 803.47802 668.4757 -3277.5983 128.17444 1306138.5 -1306716.3 15193.04 48631.318 384.75632 10.892446 + 200 1547.3302 3248.639 225.53309 -1701.3089 699.65977 814.31164 692.83227 -3276.3957 -66.671816 1306160.9 -1306725.9 13787.676 48631.318 351.28242 3.8458668 + 250 1177.9323 3095.949 214.93276 -1918.0167 688.87262 842.44531 615.89218 -3278.4465 -210.06178 1306154.3 -1306731 8808.5835 48631.318 335.8115 1.8330994 + 300 895.90313 2870.3451 199.27046 -1974.442 734.95873 858.58147 624.00862 -3278.6022 -342.01951 1306163.6 -1306735 3388.4841 48631.318 311.56815 1.2987715 + 350 669.25785 2764.9587 191.95413 -2095.7009 662.44028 860.79714 602.69567 -3278.776 -376.37081 1306172.3 -1306738.8 8494.9184 48631.318 300.19414 1.1358594 + 400 531.21609 2722.6775 189.01881 -2191.4614 684.34049 868.77818 576.86096 -3280.1649 -459.66591 1306160 -1306741.6 6726.3087 48631.318 295.59622 1.1315427 + 450 427.05425 2611.7588 181.3184 -2184.7046 719.2042 891.88178 591.2282 -3279.339 -534.65069 1306172.2 -1306745.2 2398.5394 48631.318 283.56126 1.0726045 + 500 310.44891 2556.0967 177.45412 -2245.6477 720.86526 841.50195 586.3417 -3279.3029 -539.81715 1306169.5 -1306744.8 3028.595 48631.318 277.52314 1.0406334 + 550 207.83114 2531.3051 175.73299 -2323.4739 674.71188 855.2132 555.53227 -3280.0378 -553.93222 1306171.9 -1306746.9 4609.4408 48631.318 274.80629 1.0748601 + 600 88.81557 2459.9059 170.77619 -2371.0903 692.4485 834.47484 550.85905 -3280.9086 -595.31802 1306171.4 -1306744 2107.9995 48631.318 267.06312 1.0301965 + 650 75.616307 2416.9747 167.79573 -2341.3584 703.57186 869.98959 564.81201 -3280.7522 -619.8016 1306168 -1306747.2 1236.4829 48631.318 262.3542 1.0968447 + 700 49.832719 2415.7344 167.70963 -2365.9017 683.61663 882.67915 555.23571 -3280.7778 -615.06862 1306159.9 -1306751.4 2985.7048 48631.318 262.23095 1.0762424 + 750 41.513638 2427.218 168.50687 -2385.7044 698.87619 863.2938 564.58197 -3280.0156 -637.29964 1306160.1 -1306755.3 1653.117 48631.318 263.49803 1.0451977 + 800 109.53032 2481.9041 172.30339 -2372.3738 697.22709 897.36555 561.28745 -3280.6784 -651.29564 1306155 -1306751.3 1219.8761 48631.318 269.43698 1.0647792 + 850 98.142203 2502.3132 173.72026 -2404.171 696.5382 878.83293 566.44302 -3280.2837 -663.94587 1306155.6 -1306757.4 1122.7487 48631.318 271.67716 1.030267 + 900 62.992675 2409.7324 167.29295 -2346.7397 722.00541 896.64662 560.66083 -3279.4915 -644.05458 1306153.6 -1306756.1 1604.295 48631.318 261.58656 1.0609836 + 950 5.6677468 2403.5067 166.86073 -2397.839 725.07222 891.00249 556.81977 -3279.7848 -672.66389 1306141 -1306759.2 1019.1694 48631.318 260.91187 1.0562387 + 1000 38.526968 2444.97 169.73928 -2406.4431 704.72993 920.68493 534.59035 -3281.2673 -667.78091 1306141.1 -1306758.5 486.79846 48631.318 265.39928 1.098473 + 1050 21.698026 2388.6306 165.82798 -2366.9326 712.15539 934.39244 546.92027 -3281.1469 -654.7449 1306137.4 -1306761.9 1556.1256 48631.318 259.28203 1.0760765 + 1100 -26.971225 2433.8428 168.96678 -2460.814 710.11081 881.19212 524.51547 -3281.7925 -667.53202 1306137.1 -1306764.4 1203.8971 48631.318 264.20441 1.0706085 + 1150 -49.171269 2375.9688 164.94895 -2425.14 729.78127 918.79575 518.21967 -3281.6542 -675.7239 1306130.4 -1306765 229.44016 48631.318 257.89845 1.086519 + 1200 -53.421342 2422.0091 168.14524 -2475.4304 710.67274 884.2589 523.32524 -3282.2275 -674.49333 1306130.9 -1306767.9 -131.09655 48631.318 262.91124 1.0804821 + 1250 -58.534776 2394.4031 166.22873 -2452.9378 680.27486 909.58096 532.81959 -3281.5551 -653.13731 1306127 -1306767.9 546.96357 48631.318 259.92916 1.0424914 + 1300 -24.151217 2431.9902 168.83817 -2456.1414 681.27127 919.39245 536.41899 -3281.3717 -661.90875 1306121.6 -1306771.5 1455.7512 48631.318 264.00712 1.0630558 + 1350 -38.973062 2438.6194 169.2984 -2477.5925 707.96118 912.62518 519.44533 -3281.6739 -687.67183 1306126.1 -1306774.4 -1470.4442 48631.318 264.70225 1.1091537 + 1400 11.896539 2384.5407 165.54404 -2372.6442 719.03374 950.93261 550.5639 -3280.4581 -663.4921 1306122 -1306771.3 465.12854 48631.318 258.83564 1.0785364 + 1450 -13.118691 2436.6246 169.15991 -2449.7433 661.04397 933.07103 561.29537 -3280.6997 -672.68495 1306123.9 -1306775.7 -108.46564 48631.318 264.50636 1.0718787 + 1500 -38.151755 2417.4849 167.83116 -2455.6367 688.81484 892.35701 565.29013 -3279.6716 -662.1817 1306116.9 -1306777.2 517.89634 48631.318 262.44549 1.0338083 + 1550 -71.663334 2405.7016 167.01311 -2477.3649 681.78925 876.31247 559.003 -3280.451 -649.16641 1306112.8 -1306777.7 925.49349 48631.318 261.148 1.0609731 + 1600 -13.900431 2419.481 167.96973 -2433.3814 718.46559 909.67964 559.06779 -3280.8163 -667.6092 1306108 -1306780.2 13.95808 48631.318 262.63632 1.080229 + 1650 -16.403222 2431.075 168.77464 -2447.4783 710.99509 907.65662 551.60307 -3279.8852 -661.52624 1306104.5 -1306780.8 726.89923 48631.318 263.91553 1.0489963 + 1700 -18.555086 2438.2062 169.26971 -2456.7613 665.90475 943.02217 542.86579 -3280.9017 -657.99229 1306108 -1306777.7 801.41078 48631.318 264.67663 1.0750708 + 1750 -6.9249446 2443.9707 169.6699 -2450.8956 733.23573 890.06857 560.83229 -3280.362 -670.93883 1306098.3 -1306782.1 47.037748 48631.318 265.30892 1.0661143 + 1800 -21.686222 2434.3375 169.00113 -2456.0237 729.35297 899.9733 561.59516 -3280.4727 -680.98901 1306096.5 -1306782 495.63617 48631.318 264.25723 1.0723683 + 1850 -72.916947 2408.8254 167.22998 -2481.7423 683.24984 904.13282 549.97726 -3279.6699 -652.63212 1306099.2 -1306786 -120.61674 48631.318 261.48504 1.0659808 + 1900 -55.4099 2415.455 167.69023 -2470.8649 700.4473 904.72264 565.5266 -3280.4533 -673.23082 1306099.6 -1306787.4 202.15936 48631.318 262.20353 1.0709756 + 1950 -79.877997 2409.2307 167.25812 -2489.1087 695.9536 894.4541 564.7034 -3279.3581 -680.33472 1306100.8 -1306785.3 213.72828 48631.318 261.52921 1.0658433 + 2000 -102.20457 2399.4263 166.57746 -2501.6309 689.67819 894.58596 565.53233 -3280.7595 -680.39032 1306096.4 -1306786.6 1113.7499 48631.318 260.46311 1.0647045 +Loop time of 68.4185 on 1 procs for 2000 steps with 5500 atoms + +Performance: 1.263 ns/day, 19.005 hours/ns, 29.232 timesteps/s +99.7% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 48.825 | 48.825 | 48.825 | 0.0 | 71.36 +Bond | 2.8852 | 2.8852 | 2.8852 | 0.0 | 4.22 +Kspace | 13.795 | 13.795 | 13.795 | 0.0 | 20.16 +Neigh | 1.0731 | 1.0731 | 1.0731 | 0.0 | 1.57 +Comm | 0.27067 | 0.27067 | 0.27067 | 0.0 | 0.40 +Output | 0.0031168 | 0.0031168 | 0.0031168 | 0.0 | 0.00 +Modify | 1.5207 | 1.5207 | 1.5207 | 0.0 | 2.22 +Other | | 0.04541 | | | 0.07 + +Nlocal: 5500 ave 5500 max 5500 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 13157 ave 13157 max 13157 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 1.33822e+06 ave 1.33822e+06 max 1.33822e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1338215 +Ave neighs/atom = 243.312 +Ave special neighs/atom = 15.6364 +Neighbor list builds = 32 +Dangerous builds = 0 +Total wall time: 0:01:08 diff --git a/examples/USER/drude/toluene/log.7Aug19.toluene.lang.g++.4 b/examples/USER/drude/toluene/log.7Aug19.toluene.lang.g++.4 new file mode 100644 index 0000000000000000000000000000000000000000..df7d58ac88ab37b3c608bccde0fb14ed5e05ca11 --- /dev/null +++ b/examples/USER/drude/toluene/log.7Aug19.toluene.lang.g++.4 @@ -0,0 +1,254 @@ +LAMMPS (7 Aug 2019) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) + using 1 OpenMP thread(s) per MPI task +# 250 toluene system for drude polarizability example (Langevin) + +units real +boundary p p p + +atom_style full +bond_style harmonic +angle_style harmonic +dihedral_style opls +improper_style fourier +special_bonds lj/coul 0.0 0.0 0.5 + +pair_style lj/cut/thole/long 2.600 8.0 8.0 +pair_modify mix geometric tail yes +kspace_style pppm 1.0e-4 + +read_data data.toluene extra/special/per/atom 1 + orthogonal box = (-18.2908 -18.1636 -18.223) to (18.3357 18.1621 18.3287) + 2 by 1 by 2 MPI processor grid + reading atoms ... + 5500 atoms + scanning bonds ... + 4 = max bonds/atom + scanning angles ... + 6 = max angles/atom + scanning dihedrals ... + 8 = max dihedrals/atom + scanning impropers ... + 2 = max impropers/atom + reading bonds ... + 5500 bonds + reading angles ... + 6000 angles + reading dihedrals ... + 6000 dihedrals + reading impropers ... + 1500 impropers + 5 = max # of 1-2 neighbors + 10 = max # of 1-3 neighbors + 16 = max # of 1-4 neighbors + 20 = max # of special neighbors + special bonds CPU = 0.000747919 secs + read_data CPU = 0.0168228 secs + +comm_modify vel yes + +group gTOLUENE molecule 1:250 +5500 atoms in group gTOLUENE +group gCORES type 1 2 3 4 5 6 7 +3750 atoms in group gCORES +group gDRUDES type 8 9 10 11 12 +1750 atoms in group gDRUDES + +pair_coeff 1 1 0.069998 3.550000 1.620000 # CAT CAT +pair_coeff 1 2 0.069998 3.550000 1.620000 # CAT CAO +pair_coeff 1 3 0.069998 3.550000 1.620000 # CAT CAM +pair_coeff 1 4 0.069998 3.550000 1.620000 # CAT CAP +pair_coeff 1 5 0.067968 3.524911 1.620000 # CAT CTT +pair_coeff 1 6 0.045825 2.931041 0.000000 # CAT HAT +pair_coeff 1 7 0.045825 2.931041 0.000000 # CAT HT +pair_coeff 2 2 0.069998 3.550000 1.620000 # CAO CAO +pair_coeff 2 3 0.069998 3.550000 1.620000 # CAO CAM +pair_coeff 2 4 0.069998 3.550000 1.620000 # CAO CAP +pair_coeff 2 5 0.067968 3.524911 1.620000 # CAO CTT +pair_coeff 2 6 0.045825 2.931041 0.000000 # CAO HAT +pair_coeff 2 7 0.045825 2.931041 0.000000 # CAO HT +pair_coeff 3 3 0.069998 3.550000 1.620000 # CAM CAM +pair_coeff 3 4 0.069998 3.550000 1.620000 # CAM CAP +pair_coeff 3 5 0.067968 3.524911 1.620000 # CAM CTT +pair_coeff 3 6 0.045825 2.931041 0.000000 # CAM HAT +pair_coeff 3 7 0.045825 2.931041 0.000000 # CAM HT +pair_coeff 4 4 0.069998 3.550000 1.620000 # CAP CAP +pair_coeff 4 5 0.067968 3.524911 1.620000 # CAP CTT +pair_coeff 4 6 0.045825 2.931041 0.000000 # CAP HAT +pair_coeff 4 7 0.045825 2.931041 0.000000 # CAP HT +pair_coeff 5 5 0.065997 3.500000 1.620000 # CTT CTT +pair_coeff 5 6 0.044496 2.910326 0.000000 # CTT HAT +pair_coeff 5 7 0.044496 2.910326 0.000000 # CTT HT +pair_coeff 6 6 0.029999 2.420000 0.000000 # HAT HAT +pair_coeff 6 7 0.029999 2.420000 0.000000 # HAT HT +pair_coeff 7 7 0.029999 2.420000 0.000000 # HT HT +pair_coeff 1 8 0.000000 0.000000 1.620000 # CAT D_CAT +pair_coeff 1 9 0.000000 0.000000 1.620000 # CAT D_CAO +pair_coeff 1 10 0.000000 0.000000 1.620000 # CAT D_CAM +pair_coeff 1 11 0.000000 0.000000 1.620000 # CAT D_CAP +pair_coeff 1 12 0.000000 0.000000 1.620000 # CAT D_CTT +pair_coeff 2 8 0.000000 0.000000 1.620000 # CAO D_CAT +pair_coeff 2 9 0.000000 0.000000 1.620000 # CAO D_CAO +pair_coeff 2 10 0.000000 0.000000 1.620000 # CAO D_CAM +pair_coeff 2 11 0.000000 0.000000 1.620000 # CAO D_CAP +pair_coeff 2 12 0.000000 0.000000 1.620000 # CAO D_CTT +pair_coeff 3 8 0.000000 0.000000 1.620000 # CAM D_CAT +pair_coeff 3 9 0.000000 0.000000 1.620000 # CAM D_CAO +pair_coeff 3 10 0.000000 0.000000 1.620000 # CAM D_CAM +pair_coeff 3 11 0.000000 0.000000 1.620000 # CAM D_CAP +pair_coeff 3 12 0.000000 0.000000 1.620000 # CAM D_CTT +pair_coeff 4 8 0.000000 0.000000 1.620000 # CAP D_CAT +pair_coeff 4 9 0.000000 0.000000 1.620000 # CAP D_CAO +pair_coeff 4 10 0.000000 0.000000 1.620000 # CAP D_CAM +pair_coeff 4 11 0.000000 0.000000 1.620000 # CAP D_CAP +pair_coeff 4 12 0.000000 0.000000 1.620000 # CAP D_CTT +pair_coeff 5 8 0.000000 0.000000 1.620000 # CTT D_CAT +pair_coeff 5 9 0.000000 0.000000 1.620000 # CTT D_CAO +pair_coeff 5 10 0.000000 0.000000 1.620000 # CTT D_CAM +pair_coeff 5 11 0.000000 0.000000 1.620000 # CTT D_CAP +pair_coeff 5 12 0.000000 0.000000 1.620000 # CTT D_CTT +pair_coeff 8 8 0.000000 0.000000 1.620000 # D_CAT D_CAT +pair_coeff 8 9 0.000000 0.000000 1.620000 # D_CAT D_CAO +pair_coeff 8 10 0.000000 0.000000 1.620000 # D_CAT D_CAM +pair_coeff 8 11 0.000000 0.000000 1.620000 # D_CAT D_CAP +pair_coeff 8 12 0.000000 0.000000 1.620000 # D_CAT D_CTT +pair_coeff 9 9 0.000000 0.000000 1.620000 # D_CAO D_CAO +pair_coeff 9 10 0.000000 0.000000 1.620000 # D_CAO D_CAM +pair_coeff 9 11 0.000000 0.000000 1.620000 # D_CAO D_CAP +pair_coeff 9 12 0.000000 0.000000 1.620000 # D_CAO D_CTT +pair_coeff 10 10 0.000000 0.000000 1.620000 # D_CAM D_CAM +pair_coeff 10 11 0.000000 0.000000 1.620000 # D_CAM D_CAP +pair_coeff 10 12 0.000000 0.000000 1.620000 # D_CAM D_CTT +pair_coeff 11 11 0.000000 0.000000 1.620000 # D_CAP D_CAP +pair_coeff 11 12 0.000000 0.000000 1.620000 # D_CAP D_CTT +pair_coeff 12 12 0.000000 0.000000 1.620000 # D_CTT D_CTT + +neighbor 2.0 bin + +variable vTEMP equal 260.0 +variable vTEMP_D equal 1.0 +variable vPRESS equal 1.0 + +velocity gCORES create ${vTEMP} 12345 +velocity gCORES create 260 12345 +velocity gDRUDES create ${vTEMP_D} 12345 +velocity gDRUDES create 1 12345 + +fix fDRUDE all drude C C C C C N N D D D D D + +fix fSHAKE gCORES shake 0.0001 20 0 b 4 6 7 8 + 1250 = # of size 2 clusters + 0 = # of size 3 clusters + 250 = # of size 4 clusters + 0 = # of frozen angles + find clusters CPU = 0.000355244 secs + +fix fLANG all langevin/drude ${vTEMP} 100.0 200611 ${vTEMP_D} 20.0 260514 zero yes +fix fLANG all langevin/drude 260 100.0 200611 ${vTEMP_D} 20.0 260514 zero yes +fix fLANG all langevin/drude 260 100.0 200611 1 20.0 260514 zero yes +fix fNPH all nve + +compute cTEMP all temp/drude + +thermo_style custom step etotal ke temp pe ebond eangle edihed eimp evdwl ecoul elong press vol c_cTEMP[1] c_cTEMP[2] +thermo 50 + +timestep 0.5 +run 2000 +PPPM initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:323) + G vector (1/distance) = 0.382011 + grid = 40 40 40 + stencil order = 5 + estimated absolute RMS force accuracy = 0.0325934 + estimated relative force accuracy = 9.8154e-05 + using double precision FFTW3 + 3d grid and FFT values/proc = 34263 16000 +Rebuild special list taking Drude particles into account +Old max number of 1-2 to 1-4 neighbors: 19 +New max number of 1-2 to 1-4 neighbors: 20 (+1) +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 10 + ghost atom cutoff = 10 + binsize = 5, bins = 8 8 8 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut/thole/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 18 | 18 | 18 Mbytes +Step TotEng KinEng Temp PotEng E_bond E_angle E_dihed E_impro E_vdwl E_coul E_long Press Volume c_cTEMP[1] c_cTEMP[2] + 0 11086.347 2910.7282 202.07402 8175.6191 6565.4851 20.333365 1.0706727e-06 -3299.85 4972.8631 1306116.6 -1306199.8 40273.68 48631.318 314.89553 3.1777821 + 50 4712.9507 4669.1606 324.15119 43.790082 1798.561 670.61319 690.16967 -3276.9493 811.643 1305983.2 -1306633.5 17164.771 48631.318 442.24313 116.13094 + 100 2865.9139 3726.4166 258.70226 -860.50272 968.87546 749.70761 860.70151 -3270.7784 427.14745 1306104.7 -1306700.9 15017.273 48631.318 385.10628 35.845353 + 150 1982.6673 3535.974 245.481 -1553.3068 764.86116 768.15837 658.70182 -3278.7906 108.49859 1306136.5 -1306711.2 16495.352 48631.318 378.64023 10.723986 + 200 1440.0277 3240.5932 224.97452 -1800.5656 687.71813 791.29356 643.82915 -3276.9293 -99.549986 1306172.9 -1306719.8 13234.476 48631.318 350.46321 3.7468464 + 250 1103.2915 3018.496 209.55567 -1915.2045 677.97905 825.32748 642.78891 -3278.0801 -226.1853 1306168.5 -1306725.5 8774.9103 48631.318 327.36313 1.8722119 + 300 789.07159 2827.1716 196.27319 -2038.1 735.96101 852.72545 589.14167 -3280.0357 -374.66018 1306169 -1306730.2 2259.1028 48631.318 306.85585 1.3262598 + 350 599.10023 2732.3739 189.69197 -2133.2737 677.67006 863.22888 565.41674 -3280.5231 -403.28794 1306177.4 -1306733.2 7989.222 48631.318 296.64126 1.1534418 + 400 428.26436 2591.2884 179.89727 -2163.0241 676.18745 849.24505 612.34065 -3277.4703 -457.85799 1306173.6 -1306739.1 7282.1438 48631.318 281.34719 1.0502762 + 450 307.26859 2534.2468 175.93722 -2226.9782 712.17636 853.98862 578.01327 -3279.7731 -533.87422 1306179.7 -1306737.2 1897.9643 48631.318 275.11317 1.0980929 + 500 234.60959 2495.1082 173.22007 -2260.4987 707.43541 878.25753 547.08402 -3281.2756 -549.04991 1306176.5 -1306739.5 2683.0639 48631.318 270.85452 1.0984718 + 550 203.34751 2445.6535 169.78673 -2242.306 669.03724 892.85034 599.20664 -3279.0757 -559.81157 1306175.9 -1306740.4 4512.9992 48631.318 265.49465 1.0628812 + 600 205.63573 2526.5892 175.4056 -2320.9535 685.64073 887.97693 557.42296 -3280.0332 -597.34755 1306167.8 -1306742.5 2999.5823 48631.318 274.29935 1.064682 + 650 176.23031 2526.3124 175.38638 -2350.0821 714.15285 895.42115 540.39191 -3280.8567 -636.27783 1306165.7 -1306748.6 871.68316 48631.318 274.2807 1.0442089 + 700 106.97524 2441.1059 169.47101 -2334.1306 697.16018 905.51407 564.71847 -3279.6208 -631.62324 1306159.4 -1306749.6 1953.8241 48631.318 264.98935 1.0771037 + 750 76.695104 2435.6635 169.09318 -2358.9684 672.01039 934.63351 545.64024 -3281.1075 -629.89722 1306152.4 -1306752.6 3044.0155 48631.318 264.39002 1.0932471 + 800 57.614075 2456.928 170.56945 -2399.3139 720.76364 898.68013 534.10051 -3281.5897 -659.64354 1306145.5 -1306757.1 1691.9503 48631.318 266.72089 1.0622697 + 850 -44.931126 2390.0608 165.92727 -2434.9919 708.70192 888.26851 537.13087 -3281.355 -665.17283 1306137.8 -1306760.3 123.07165 48631.318 259.45151 1.0516426 + 900 -96.878205 2358.862 163.76133 -2455.7403 672.98976 868.41571 546.69492 -3280.6939 -636.80102 1306134.5 -1306760.9 1955.7005 48631.318 256.05598 1.05337 + 950 -80.012575 2374.4497 164.84349 -2454.4623 679.59722 880.35157 548.35372 -3280.6061 -643.44517 1306125.8 -1306764.5 1510.9809 48631.318 257.72442 1.1017392 + 1000 -21.440874 2440.6729 169.44096 -2462.1138 718.56593 868.65109 555.54643 -3279.8516 -686.71673 1306126.6 -1306765 -1148.6212 48631.318 264.92977 1.1019339 + 1050 16.46903 2382.6961 165.41598 -2366.2271 712.51245 913.35848 579.81678 -3280.0559 -657.12122 1306129.3 -1306764 1004.5778 48631.318 258.64076 1.0684155 + 1100 35.847247 2483.1985 172.39325 -2447.3513 685.05704 889.42278 553.73166 -3280.0177 -663.67201 1306134.3 -1306766.2 699.1824 48631.318 269.56773 1.0838094 + 1150 -4.9817843 2431.4725 168.80223 -2436.4543 720.51056 868.17547 569.09902 -3280.5829 -677.99865 1306133.1 -1306768.7 435.19118 48631.318 263.96966 1.0303202 + 1200 -23.907197 2443.6035 169.64441 -2467.5107 684.96437 887.58483 549.43666 -3280.3144 -679.46182 1306137.2 -1306766.9 367.11148 48631.318 265.28645 1.0344036 + 1250 -16.904671 2389.9447 165.91921 -2406.8494 722.06959 902.90076 568.35616 -3280.6829 -683.32029 1306132.9 -1306769.1 76.759445 48631.318 259.41697 1.0908431 + 1300 -1.7822102 2410.2768 167.33074 -2412.0591 706.98675 904.31941 551.23506 -3280.7552 -651.51211 1306127.3 -1306769.6 1659.1113 48631.318 261.64093 1.0701648 + 1350 -3.569473 2446.3901 169.83786 -2449.9595 686.13971 894.85839 558.36242 -3279.9941 -664.59508 1306129 -1306773.7 783.32881 48631.318 265.5696 1.0709072 + 1400 -33.385576 2400.262 166.63547 -2433.6476 709.5808 890.68408 571.13105 -3280.1428 -674.51247 1306123.4 -1306773.8 -751.38571 48631.318 260.54522 1.080234 + 1450 -11.215152 2405.5409 167.00196 -2416.756 703.72038 913.21131 552.64196 -3280.9831 -649.19774 1306120.3 -1306776.4 1817.2174 48631.318 261.14741 1.031193 + 1500 -25.974102 2435.8375 169.10527 -2461.8116 689.93174 900.70619 552.63711 -3280.1497 -671.17989 1306124 -1306777.8 -98.941796 48631.318 264.45069 1.0190784 + 1550 -76.496407 2394.8126 166.25716 -2471.309 706.96953 886.06919 549.9101 -3280.8434 -659.57745 1306105.9 -1306779.7 -7.0989994 48631.318 259.95403 1.0772144 + 1600 -79.549932 2395.1114 166.2779 -2474.6614 684.11692 888.93332 562.94522 -3280.1665 -665.21744 1306114.4 -1306779.6 320.58515 48631.318 260.00641 1.0425978 + 1650 -99.702003 2360.5652 163.87957 -2460.2672 706.21244 900.9253 540.36599 -3280.2308 -655.96077 1306109.7 -1306781.3 307.35487 48631.318 256.23383 1.0666637 + 1700 -69.422658 2372.1727 164.68541 -2441.5954 676.79347 913.90473 581.60658 -3279.997 -670.33218 1306115.7 -1306779.3 -204.22848 48631.318 257.50963 1.0434075 + 1750 -80.889897 2425.3592 168.37782 -2506.2491 672.88937 911.52373 523.74733 -3280.4796 -673.90027 1306122 -1306782 965.12568 48631.318 263.26491 1.1001595 + 1800 -82.419368 2361.798 163.96515 -2444.2173 716.51571 882.9729 577.92505 -3278.9279 -671.67438 1306111.6 -1306782.6 -44.954517 48631.318 256.36957 1.0636692 + 1850 -93.715705 2373.3359 164.76616 -2467.0516 713.02466 907.03621 563.38626 -3280.2576 -693.30963 1306104.6 -1306781.5 -979.95945 48631.318 257.62543 1.0628288 + 1900 -73.60945 2449.5873 170.05983 -2523.1967 683.65116 893.94251 539.90847 -3281.4318 -680.16358 1306108 -1306787.1 598.18213 48631.318 265.91405 1.0766352 + 1950 -66.068291 2437.3691 169.21159 -2503.4374 672.5168 877.42934 573.56499 -3279.885 -668.54185 1306109.2 -1306787.7 733.05074 48631.318 264.61409 1.0224258 + 2000 -91.043979 2374.4077 164.84057 -2465.4516 692.13299 909.46192 574.60109 -3279.837 -672.33599 1306102.4 -1306791.8 -665.61581 48631.318 257.76275 1.0263294 +Loop time of 23.7656 on 4 procs for 2000 steps with 5500 atoms + +Performance: 3.636 ns/day, 6.602 hours/ns, 84.155 timesteps/s +94.3% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 11.918 | 13.096 | 14.137 | 27.0 | 55.10 +Bond | 0.74012 | 0.76511 | 0.79225 | 2.9 | 3.22 +Kspace | 6.7821 | 7.8285 | 9.0172 | 35.4 | 32.94 +Neigh | 0.37249 | 0.37262 | 0.37278 | 0.0 | 1.57 +Comm | 0.70503 | 0.7188 | 0.72807 | 1.1 | 3.02 +Output | 0.0018752 | 0.0047592 | 0.013386 | 7.2 | 0.02 +Modify | 0.91164 | 0.91644 | 0.92123 | 0.5 | 3.86 +Other | | 0.06335 | | | 0.27 + +Nlocal: 1375 ave 1381 max 1368 min +Histogram: 1 0 0 0 0 1 1 0 0 1 +Nghost: 7803.75 ave 7856 max 7755 min +Histogram: 1 0 0 0 1 1 0 0 0 1 +Neighs: 334465 ave 349504 max 315867 min +Histogram: 1 0 0 1 0 0 0 0 1 1 + +Total # of neighbors = 1337859 +Ave neighs/atom = 243.247 +Ave special neighs/atom = 15.6364 +Neighbor list builds = 32 +Dangerous builds = 0 +Total wall time: 0:00:23 diff --git a/examples/USER/drude/toluene/log.7Aug19.toluene.nh.g++.1 b/examples/USER/drude/toluene/log.7Aug19.toluene.nh.g++.1 new file mode 100644 index 0000000000000000000000000000000000000000..be5d856d1ed1f3b0990fdf221c6e16ebb0073a07 --- /dev/null +++ b/examples/USER/drude/toluene/log.7Aug19.toluene.nh.g++.1 @@ -0,0 +1,262 @@ +LAMMPS (7 Aug 2019) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) + using 1 OpenMP thread(s) per MPI task +# 250 toluene system for drude polarizability example (Nose-Hoover) + +units real +boundary p p p + +atom_style full +bond_style harmonic +angle_style harmonic +dihedral_style opls +improper_style fourier +special_bonds lj/coul 0.0 0.0 0.5 + +pair_style lj/cut/thole/long 2.600 8.0 8.0 +pair_modify mix geometric tail yes +kspace_style pppm 1.0e-4 + +read_data data.toluene extra/special/per/atom 1 + orthogonal box = (-18.2908 -18.1636 -18.223) to (18.3357 18.1621 18.3287) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 5500 atoms + scanning bonds ... + 4 = max bonds/atom + scanning angles ... + 6 = max angles/atom + scanning dihedrals ... + 8 = max dihedrals/atom + scanning impropers ... + 2 = max impropers/atom + reading bonds ... + 5500 bonds + reading angles ... + 6000 angles + reading dihedrals ... + 6000 dihedrals + reading impropers ... + 1500 impropers + 5 = max # of 1-2 neighbors + 10 = max # of 1-3 neighbors + 16 = max # of 1-4 neighbors + 20 = max # of special neighbors + special bonds CPU = 0.0019815 secs + read_data CPU = 0.0168803 secs + +comm_modify vel yes + +group gTOLUENE molecule 1:250 +5500 atoms in group gTOLUENE +group gCORES type 1 2 3 4 5 6 7 +3750 atoms in group gCORES +group gDRUDES type 8 9 10 11 12 +1750 atoms in group gDRUDES + +pair_coeff 1 1 0.069998 3.550000 1.620000 # CAT CAT +pair_coeff 1 2 0.069998 3.550000 1.620000 # CAT CAO +pair_coeff 1 3 0.069998 3.550000 1.620000 # CAT CAM +pair_coeff 1 4 0.069998 3.550000 1.620000 # CAT CAP +pair_coeff 1 5 0.067968 3.524911 1.620000 # CAT CTT +pair_coeff 1 6 0.045825 2.931041 0.000000 # CAT HAT +pair_coeff 1 7 0.045825 2.931041 0.000000 # CAT HT +pair_coeff 2 2 0.069998 3.550000 1.620000 # CAO CAO +pair_coeff 2 3 0.069998 3.550000 1.620000 # CAO CAM +pair_coeff 2 4 0.069998 3.550000 1.620000 # CAO CAP +pair_coeff 2 5 0.067968 3.524911 1.620000 # CAO CTT +pair_coeff 2 6 0.045825 2.931041 0.000000 # CAO HAT +pair_coeff 2 7 0.045825 2.931041 0.000000 # CAO HT +pair_coeff 3 3 0.069998 3.550000 1.620000 # CAM CAM +pair_coeff 3 4 0.069998 3.550000 1.620000 # CAM CAP +pair_coeff 3 5 0.067968 3.524911 1.620000 # CAM CTT +pair_coeff 3 6 0.045825 2.931041 0.000000 # CAM HAT +pair_coeff 3 7 0.045825 2.931041 0.000000 # CAM HT +pair_coeff 4 4 0.069998 3.550000 1.620000 # CAP CAP +pair_coeff 4 5 0.067968 3.524911 1.620000 # CAP CTT +pair_coeff 4 6 0.045825 2.931041 0.000000 # CAP HAT +pair_coeff 4 7 0.045825 2.931041 0.000000 # CAP HT +pair_coeff 5 5 0.065997 3.500000 1.620000 # CTT CTT +pair_coeff 5 6 0.044496 2.910326 0.000000 # CTT HAT +pair_coeff 5 7 0.044496 2.910326 0.000000 # CTT HT +pair_coeff 6 6 0.029999 2.420000 0.000000 # HAT HAT +pair_coeff 6 7 0.029999 2.420000 0.000000 # HAT HT +pair_coeff 7 7 0.029999 2.420000 0.000000 # HT HT +pair_coeff 1 8 0.000000 0.000000 1.620000 # CAT D_CAT +pair_coeff 1 9 0.000000 0.000000 1.620000 # CAT D_CAO +pair_coeff 1 10 0.000000 0.000000 1.620000 # CAT D_CAM +pair_coeff 1 11 0.000000 0.000000 1.620000 # CAT D_CAP +pair_coeff 1 12 0.000000 0.000000 1.620000 # CAT D_CTT +pair_coeff 2 8 0.000000 0.000000 1.620000 # CAO D_CAT +pair_coeff 2 9 0.000000 0.000000 1.620000 # CAO D_CAO +pair_coeff 2 10 0.000000 0.000000 1.620000 # CAO D_CAM +pair_coeff 2 11 0.000000 0.000000 1.620000 # CAO D_CAP +pair_coeff 2 12 0.000000 0.000000 1.620000 # CAO D_CTT +pair_coeff 3 8 0.000000 0.000000 1.620000 # CAM D_CAT +pair_coeff 3 9 0.000000 0.000000 1.620000 # CAM D_CAO +pair_coeff 3 10 0.000000 0.000000 1.620000 # CAM D_CAM +pair_coeff 3 11 0.000000 0.000000 1.620000 # CAM D_CAP +pair_coeff 3 12 0.000000 0.000000 1.620000 # CAM D_CTT +pair_coeff 4 8 0.000000 0.000000 1.620000 # CAP D_CAT +pair_coeff 4 9 0.000000 0.000000 1.620000 # CAP D_CAO +pair_coeff 4 10 0.000000 0.000000 1.620000 # CAP D_CAM +pair_coeff 4 11 0.000000 0.000000 1.620000 # CAP D_CAP +pair_coeff 4 12 0.000000 0.000000 1.620000 # CAP D_CTT +pair_coeff 5 8 0.000000 0.000000 1.620000 # CTT D_CAT +pair_coeff 5 9 0.000000 0.000000 1.620000 # CTT D_CAO +pair_coeff 5 10 0.000000 0.000000 1.620000 # CTT D_CAM +pair_coeff 5 11 0.000000 0.000000 1.620000 # CTT D_CAP +pair_coeff 5 12 0.000000 0.000000 1.620000 # CTT D_CTT +pair_coeff 8 8 0.000000 0.000000 1.620000 # D_CAT D_CAT +pair_coeff 8 9 0.000000 0.000000 1.620000 # D_CAT D_CAO +pair_coeff 8 10 0.000000 0.000000 1.620000 # D_CAT D_CAM +pair_coeff 8 11 0.000000 0.000000 1.620000 # D_CAT D_CAP +pair_coeff 8 12 0.000000 0.000000 1.620000 # D_CAT D_CTT +pair_coeff 9 9 0.000000 0.000000 1.620000 # D_CAO D_CAO +pair_coeff 9 10 0.000000 0.000000 1.620000 # D_CAO D_CAM +pair_coeff 9 11 0.000000 0.000000 1.620000 # D_CAO D_CAP +pair_coeff 9 12 0.000000 0.000000 1.620000 # D_CAO D_CTT +pair_coeff 10 10 0.000000 0.000000 1.620000 # D_CAM D_CAM +pair_coeff 10 11 0.000000 0.000000 1.620000 # D_CAM D_CAP +pair_coeff 10 12 0.000000 0.000000 1.620000 # D_CAM D_CTT +pair_coeff 11 11 0.000000 0.000000 1.620000 # D_CAP D_CAP +pair_coeff 11 12 0.000000 0.000000 1.620000 # D_CAP D_CTT +pair_coeff 12 12 0.000000 0.000000 1.620000 # D_CTT D_CTT + + +neighbor 2.0 bin + +variable vTEMP equal 260.0 +variable vTEMP_D equal 1.0 +variable vPRESS equal 1.0 + +velocity gCORES create ${vTEMP} 12345 +velocity gCORES create 260 12345 +velocity gDRUDES create ${vTEMP_D} 12345 +velocity gDRUDES create 1 12345 + +fix fDRUDE all drude C C C C C N N D D D D D + +fix fSHAKE gCORES shake 0.0001 20 0 b 4 6 7 8 + 1250 = # of size 2 clusters + 0 = # of size 3 clusters + 250 = # of size 4 clusters + 0 = # of frozen angles + find clusters CPU = 0.000715256 secs + +compute cTEMP_CORE gCORES temp/com +compute cTEMP all temp/drude + +fix fDIRECT all drude/transform/direct +fix fNVT1 gCORES nvt temp ${vTEMP} ${vTEMP} 100.0 +fix fNVT1 gCORES nvt temp 260 ${vTEMP} 100.0 +fix fNVT1 gCORES nvt temp 260 260 100.0 +fix fNVT2 gDRUDES nvt temp ${vTEMP_D} ${vTEMP_D} 20.0 +fix fNVT2 gDRUDES nvt temp 1 ${vTEMP_D} 20.0 +fix fNVT2 gDRUDES nvt temp 1 1 20.0 +fix fINVERSE all drude/transform/inverse + +fix fMOMENTUM all momentum 100 linear 1 1 1 + +thermo_style custom step etotal ke temp pe ebond eangle edihed eimp evdwl ecoul elong press vol c_cTEMP[1] c_cTEMP[2] +thermo 50 + +timestep 0.5 +run 2000 +PPPM initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:323) + G vector (1/distance) = 0.382011 + grid = 40 40 40 + stencil order = 5 + estimated absolute RMS force accuracy = 0.0325934 + estimated relative force accuracy = 9.8154e-05 + using double precision FFTW3 + 3d grid and FFT values/proc = 103823 64000 +Rebuild special list taking Drude particles into account +Old max number of 1-2 to 1-4 neighbors: 19 +New max number of 1-2 to 1-4 neighbors: 20 (+1) +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 10 + ghost atom cutoff = 10 + binsize = 5, bins = 8 8 8 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut/thole/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 42.06 | 42.06 | 42.06 Mbytes +Step TotEng KinEng Temp PotEng E_bond E_angle E_dihed E_impro E_vdwl E_coul E_long Press Volume c_cTEMP[1] c_cTEMP[2] + 0 11086.347 2910.7282 202.07402 8175.6191 6565.4851 20.333365 1.0706727e-06 -3299.85 4972.8631 1306116.6 -1306199.8 40273.68 48631.318 314.89553 3.1777821 + 50 3563.3755 4630.6343 321.47655 -1067.2588 735.72049 604.78665 689.14827 -3277.411 815.58183 1306088.7 -1306723.8 17813.424 48631.318 503.827 0.0087118192 + 100 3327.4724 4395.1107 305.12559 -1067.6382 597.93176 651.62645 945.4151 -3267.2851 584.58833 1306135.9 -1306715.8 17407.337 48631.318 478.20171 0.0075985539 + 150 3036.9065 4740.2304 329.08513 -1703.3239 558.64983 619.91284 658.80687 -3278.7837 285.12462 1306173 -1306720 18448.248 48631.318 515.75286 0.0063215188 + 200 2697.958 4559.3445 316.52733 -1861.3864 522.09334 593.89129 754.61446 -3273.49 87.660461 1306183.9 -1306730 17888.936 48631.318 496.07143 0.0068706164 + 250 2348.7568 4410.585 306.19988 -2061.8283 506.05007 575.35171 715.55054 -3276.3261 -18.364473 1306177.3 -1306741.4 11592.05 48631.318 479.88562 0.0071741032 + 300 2019.8258 4040.1415 280.48226 -2020.3157 604.3077 641.66689 693.93801 -3278.5312 -115.73641 1306183.2 -1306749.1 3631.3628 48631.318 439.57995 0.0069886387 + 350 1699.5166 3944.9851 273.87613 -2245.4685 452.07416 638.0653 658.79117 -3279.6053 -157.07584 1306196.9 -1306754.6 13544.368 48631.318 429.22694 0.0062868111 + 400 1399.2929 3726.098 258.68014 -2326.8051 457.91943 621.44726 639.39903 -3279.2395 -188.85914 1306185.4 -1306762.8 10792.274 48631.318 405.41134 0.0059340078 + 450 1120.5249 3518.345 244.25712 -2397.8201 519.48856 584.65789 646.36689 -3278.6685 -289.59913 1306184.1 -1306764.2 2755.5598 48631.318 382.80716 0.0055707485 + 500 868.0166 3359.8794 233.25583 -2491.8628 460.7393 581.49563 581.01731 -3281.5544 -252.20169 1306184.3 -1306765.7 6120.3639 48631.318 365.56528 0.0058756154 + 550 637.01567 3214.9521 223.19441 -2577.9364 431.81483 578.87411 540.94047 -3281.5337 -266.36075 1306182.8 -1306764.5 8622.4334 48631.318 349.79661 0.0058589653 + 600 418.04086 3113.4064 216.14472 -2695.3655 430.45935 538.68157 522.24598 -3283.456 -311.87901 1306174.3 -1306765.8 7068.9273 48631.318 338.74797 0.0059567598 + 650 218.5966 2930.8439 203.47052 -2712.2473 514.47294 514.28379 551.52551 -3282.0904 -405.37401 1306164.5 -1306769.5 -13.553736 48631.318 318.88482 0.0052667842 + 700 45.22721 2830.1443 196.47956 -2784.917 451.11156 498.26423 541.18835 -3282.1427 -375.95313 1306157.1 -1306774.4 3947.6276 48631.318 307.92741 0.0068019029 + 750 -114.28621 2798.3153 194.26988 -2912.6016 412.753 503.2878 481.32173 -3284.3411 -393.53984 1306147 -1306779.1 7143.3414 48631.318 304.46466 0.0061596717 + 800 -263.63817 2694.8084 187.08403 -2958.4466 455.67914 487.49754 476.8659 -3284.3133 -451.9578 1306145 -1306787.2 1185.9502 48631.318 293.20288 0.0058203332 + 850 -397.71592 2559.1921 177.66902 -2956.9081 458.83317 481.2262 478.31241 -3284.068 -437.26503 1306138.6 -1306792.6 346.80209 48631.318 278.44745 0.0054921692 + 900 -515.1823 2544.8753 176.67509 -3060.0576 395.00163 457.58988 446.68352 -3285.485 -423.56221 1306145 -1306795.3 3712.8598 48631.318 276.88864 0.0074054008 + 950 -617.28259 2451.1723 170.16987 -3068.4549 383.64277 446.59877 434.4624 -3285.1348 -391.59344 1306142.3 -1306798.7 5429.2488 48631.318 266.69431 0.0057487316 + 1000 -703.15534 2334.837 162.09342 -3037.9923 424.34948 462.21112 451.80809 -3284.3803 -426.53369 1306133.9 -1306799.3 1137.6145 48631.318 254.03675 0.0053914731 + 1050 -771.1763 2303.837 159.94128 -3075.0133 426.21409 436.50718 435.09987 -3285.1939 -411.14054 1306125.6 -1306802.1 1636.9383 48631.318 250.66295 0.0069342505 + 1100 -822.72236 2283.4196 158.52382 -3106.142 376.67684 447.77729 418.45768 -3286.5919 -377.48204 1306118.9 -1306803.8 4760.5163 48631.318 248.44119 0.0074025012 + 1150 -857.06075 2259.0717 156.8335 -3116.1324 400.31523 431.65981 457.68066 -3285.1977 -430.47723 1306115.8 -1306805.9 3194.5161 48631.318 245.79223 0.007063589 + 1200 -875.50848 2238.2637 155.38893 -3113.7722 445.38524 460.97125 432.10511 -3285.4238 -472.46606 1306114.7 -1306809 -653.49784 48631.318 243.52819 0.0071448738 + 1250 -880.37572 2294.6889 159.30618 -3175.0646 411.35427 444.73793 420.06468 -3286.0366 -458.05371 1306104.4 -1306811.5 945.80793 48631.318 249.66481 0.011853487 + 1300 -871.31064 2284.2298 158.58007 -3155.5405 404.97412 441.75285 426.34477 -3285.4859 -424.79609 1306094.9 -1306813.2 4406.6196 48631.318 248.48563 0.084424118 + 1350 -816.70005 2325.9264 161.47481 -3142.6265 696.80296 442.50053 431.19923 -3285.7859 -450.2699 1305836.2 -1306813.3 593.8098 48631.318 251.40749 2.9297319 + 1400 -794.25335 2263.5101 157.14163 -3057.7635 645.65165 466.22086 446.22268 -3285.1821 -420.65317 1305903.7 -1306813.8 1386.3633 48631.318 245.20554 1.8916154 + 1450 -776.10866 2287.6575 158.81803 -3063.7661 427.03477 479.10627 439.67495 -3285.9537 -395.13186 1306087.6 -1306816.1 2936.7806 48631.318 248.87167 0.061343245 + 1500 -725.48181 2371.413 164.63266 -3096.8948 390.03204 464.30903 446.91959 -3284.7809 -393.16613 1306095.4 -1306815.6 3544.25 48631.318 258.01286 0.011586563 + 1550 -671.4904 2315.9297 160.7808 -2987.4201 457.04935 500.25282 464.76203 -3284.9311 -400.98103 1306091.7 -1306815.3 2052.6339 48631.318 251.97726 0.0094517862 + 1600 -618.83633 2449.0918 170.02543 -3067.9281 425.47487 474.65876 471.99171 -3284.3677 -430.32107 1306091.3 -1306816.6 441.15682 48631.318 266.46311 0.014260935 + 1650 -567.82245 2425.2238 168.36842 -2993.0462 421.01953 511.27133 463.22065 -3285.038 -377.24066 1306088.4 -1306814.7 5198.8565 48631.318 263.83185 0.074738268 + 1700 -502.4486 2441.8554 169.52305 -2944.304 642.39962 512.90234 490.38297 -3283.9751 -417.39288 1305929.1 -1306817.7 1141.4411 48631.318 264.52393 2.043674 + 1750 -459.52196 2499.0746 173.49543 -2958.5966 679.38259 505.31787 484.77659 -3284.6272 -384.27736 1305861.6 -1306820.8 1527.2046 48631.318 270.10074 3.1869342 + 1800 -471.14403 2476.2266 171.90923 -2947.3706 442.47741 530.45656 474.03057 -3284.0954 -371.95117 1306084.3 -1306822.6 3392.2533 48631.318 269.36446 0.10416401 + 1850 -462.80763 2536.7112 176.10831 -2999.5188 437.08241 525.07462 474.0838 -3283.7906 -422.23719 1306091.6 -1306821.3 1629.8629 48631.318 275.99502 0.016806806 + 1900 -469.89289 2468.9765 171.4059 -2938.8694 446.77624 531.61059 496.01046 -3284.2338 -395.15325 1306085.7 -1306819.6 3119.5402 48631.318 268.62645 0.014601992 + 1950 -491.08007 2445.5966 169.78278 -2936.6767 457.80452 527.23373 470.18125 -3283.9608 -391.86377 1306101.9 -1306818 1122.5275 48631.318 266.08018 0.018911601 + 2000 -518.40811 2418.7208 167.91696 -2937.1289 415.93135 536.5973 480.44651 -3283.7881 -363.72783 1306096.2 -1306818.7 4475.7317 48631.318 263.09007 0.13504326 +Loop time of 70.696 on 1 procs for 2000 steps with 5500 atoms + +Performance: 1.222 ns/day, 19.638 hours/ns, 28.290 timesteps/s +97.8% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 48.367 | 48.367 | 48.367 | 0.0 | 68.42 +Bond | 2.9191 | 2.9191 | 2.9191 | 0.0 | 4.13 +Kspace | 14.266 | 14.266 | 14.266 | 0.0 | 20.18 +Neigh | 1.5262 | 1.5262 | 1.5262 | 0.0 | 2.16 +Comm | 0.27841 | 0.27841 | 0.27841 | 0.0 | 0.39 +Output | 0.0035572 | 0.0035572 | 0.0035572 | 0.0 | 0.01 +Modify | 3.2856 | 3.2856 | 3.2856 | 0.0 | 4.65 +Other | | 0.05018 | | | 0.07 + +Nlocal: 5500 ave 5500 max 5500 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 15317 ave 15317 max 15317 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 1.30285e+06 ave 1.30285e+06 max 1.30285e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1302849 +Ave neighs/atom = 236.882 +Ave special neighs/atom = 15.6364 +Neighbor list builds = 44 +Dangerous builds = 0 +Total wall time: 0:01:10 diff --git a/examples/USER/drude/toluene/log.7Aug19.toluene.nh.g++.4 b/examples/USER/drude/toluene/log.7Aug19.toluene.nh.g++.4 new file mode 100644 index 0000000000000000000000000000000000000000..8d58260754d304b83ba4438d1a8c08e76f013277 --- /dev/null +++ b/examples/USER/drude/toluene/log.7Aug19.toluene.nh.g++.4 @@ -0,0 +1,262 @@ +LAMMPS (7 Aug 2019) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) + using 1 OpenMP thread(s) per MPI task +# 250 toluene system for drude polarizability example (Nose-Hoover) + +units real +boundary p p p + +atom_style full +bond_style harmonic +angle_style harmonic +dihedral_style opls +improper_style fourier +special_bonds lj/coul 0.0 0.0 0.5 + +pair_style lj/cut/thole/long 2.600 8.0 8.0 +pair_modify mix geometric tail yes +kspace_style pppm 1.0e-4 + +read_data data.toluene extra/special/per/atom 1 + orthogonal box = (-18.2908 -18.1636 -18.223) to (18.3357 18.1621 18.3287) + 2 by 1 by 2 MPI processor grid + reading atoms ... + 5500 atoms + scanning bonds ... + 4 = max bonds/atom + scanning angles ... + 6 = max angles/atom + scanning dihedrals ... + 8 = max dihedrals/atom + scanning impropers ... + 2 = max impropers/atom + reading bonds ... + 5500 bonds + reading angles ... + 6000 angles + reading dihedrals ... + 6000 dihedrals + reading impropers ... + 1500 impropers + 5 = max # of 1-2 neighbors + 10 = max # of 1-3 neighbors + 16 = max # of 1-4 neighbors + 20 = max # of special neighbors + special bonds CPU = 0.000718355 secs + read_data CPU = 0.0167146 secs + +comm_modify vel yes + +group gTOLUENE molecule 1:250 +5500 atoms in group gTOLUENE +group gCORES type 1 2 3 4 5 6 7 +3750 atoms in group gCORES +group gDRUDES type 8 9 10 11 12 +1750 atoms in group gDRUDES + +pair_coeff 1 1 0.069998 3.550000 1.620000 # CAT CAT +pair_coeff 1 2 0.069998 3.550000 1.620000 # CAT CAO +pair_coeff 1 3 0.069998 3.550000 1.620000 # CAT CAM +pair_coeff 1 4 0.069998 3.550000 1.620000 # CAT CAP +pair_coeff 1 5 0.067968 3.524911 1.620000 # CAT CTT +pair_coeff 1 6 0.045825 2.931041 0.000000 # CAT HAT +pair_coeff 1 7 0.045825 2.931041 0.000000 # CAT HT +pair_coeff 2 2 0.069998 3.550000 1.620000 # CAO CAO +pair_coeff 2 3 0.069998 3.550000 1.620000 # CAO CAM +pair_coeff 2 4 0.069998 3.550000 1.620000 # CAO CAP +pair_coeff 2 5 0.067968 3.524911 1.620000 # CAO CTT +pair_coeff 2 6 0.045825 2.931041 0.000000 # CAO HAT +pair_coeff 2 7 0.045825 2.931041 0.000000 # CAO HT +pair_coeff 3 3 0.069998 3.550000 1.620000 # CAM CAM +pair_coeff 3 4 0.069998 3.550000 1.620000 # CAM CAP +pair_coeff 3 5 0.067968 3.524911 1.620000 # CAM CTT +pair_coeff 3 6 0.045825 2.931041 0.000000 # CAM HAT +pair_coeff 3 7 0.045825 2.931041 0.000000 # CAM HT +pair_coeff 4 4 0.069998 3.550000 1.620000 # CAP CAP +pair_coeff 4 5 0.067968 3.524911 1.620000 # CAP CTT +pair_coeff 4 6 0.045825 2.931041 0.000000 # CAP HAT +pair_coeff 4 7 0.045825 2.931041 0.000000 # CAP HT +pair_coeff 5 5 0.065997 3.500000 1.620000 # CTT CTT +pair_coeff 5 6 0.044496 2.910326 0.000000 # CTT HAT +pair_coeff 5 7 0.044496 2.910326 0.000000 # CTT HT +pair_coeff 6 6 0.029999 2.420000 0.000000 # HAT HAT +pair_coeff 6 7 0.029999 2.420000 0.000000 # HAT HT +pair_coeff 7 7 0.029999 2.420000 0.000000 # HT HT +pair_coeff 1 8 0.000000 0.000000 1.620000 # CAT D_CAT +pair_coeff 1 9 0.000000 0.000000 1.620000 # CAT D_CAO +pair_coeff 1 10 0.000000 0.000000 1.620000 # CAT D_CAM +pair_coeff 1 11 0.000000 0.000000 1.620000 # CAT D_CAP +pair_coeff 1 12 0.000000 0.000000 1.620000 # CAT D_CTT +pair_coeff 2 8 0.000000 0.000000 1.620000 # CAO D_CAT +pair_coeff 2 9 0.000000 0.000000 1.620000 # CAO D_CAO +pair_coeff 2 10 0.000000 0.000000 1.620000 # CAO D_CAM +pair_coeff 2 11 0.000000 0.000000 1.620000 # CAO D_CAP +pair_coeff 2 12 0.000000 0.000000 1.620000 # CAO D_CTT +pair_coeff 3 8 0.000000 0.000000 1.620000 # CAM D_CAT +pair_coeff 3 9 0.000000 0.000000 1.620000 # CAM D_CAO +pair_coeff 3 10 0.000000 0.000000 1.620000 # CAM D_CAM +pair_coeff 3 11 0.000000 0.000000 1.620000 # CAM D_CAP +pair_coeff 3 12 0.000000 0.000000 1.620000 # CAM D_CTT +pair_coeff 4 8 0.000000 0.000000 1.620000 # CAP D_CAT +pair_coeff 4 9 0.000000 0.000000 1.620000 # CAP D_CAO +pair_coeff 4 10 0.000000 0.000000 1.620000 # CAP D_CAM +pair_coeff 4 11 0.000000 0.000000 1.620000 # CAP D_CAP +pair_coeff 4 12 0.000000 0.000000 1.620000 # CAP D_CTT +pair_coeff 5 8 0.000000 0.000000 1.620000 # CTT D_CAT +pair_coeff 5 9 0.000000 0.000000 1.620000 # CTT D_CAO +pair_coeff 5 10 0.000000 0.000000 1.620000 # CTT D_CAM +pair_coeff 5 11 0.000000 0.000000 1.620000 # CTT D_CAP +pair_coeff 5 12 0.000000 0.000000 1.620000 # CTT D_CTT +pair_coeff 8 8 0.000000 0.000000 1.620000 # D_CAT D_CAT +pair_coeff 8 9 0.000000 0.000000 1.620000 # D_CAT D_CAO +pair_coeff 8 10 0.000000 0.000000 1.620000 # D_CAT D_CAM +pair_coeff 8 11 0.000000 0.000000 1.620000 # D_CAT D_CAP +pair_coeff 8 12 0.000000 0.000000 1.620000 # D_CAT D_CTT +pair_coeff 9 9 0.000000 0.000000 1.620000 # D_CAO D_CAO +pair_coeff 9 10 0.000000 0.000000 1.620000 # D_CAO D_CAM +pair_coeff 9 11 0.000000 0.000000 1.620000 # D_CAO D_CAP +pair_coeff 9 12 0.000000 0.000000 1.620000 # D_CAO D_CTT +pair_coeff 10 10 0.000000 0.000000 1.620000 # D_CAM D_CAM +pair_coeff 10 11 0.000000 0.000000 1.620000 # D_CAM D_CAP +pair_coeff 10 12 0.000000 0.000000 1.620000 # D_CAM D_CTT +pair_coeff 11 11 0.000000 0.000000 1.620000 # D_CAP D_CAP +pair_coeff 11 12 0.000000 0.000000 1.620000 # D_CAP D_CTT +pair_coeff 12 12 0.000000 0.000000 1.620000 # D_CTT D_CTT + + +neighbor 2.0 bin + +variable vTEMP equal 260.0 +variable vTEMP_D equal 1.0 +variable vPRESS equal 1.0 + +velocity gCORES create ${vTEMP} 12345 +velocity gCORES create 260 12345 +velocity gDRUDES create ${vTEMP_D} 12345 +velocity gDRUDES create 1 12345 + +fix fDRUDE all drude C C C C C N N D D D D D + +fix fSHAKE gCORES shake 0.0001 20 0 b 4 6 7 8 + 1250 = # of size 2 clusters + 0 = # of size 3 clusters + 250 = # of size 4 clusters + 0 = # of frozen angles + find clusters CPU = 0.000344038 secs + +compute cTEMP_CORE gCORES temp/com +compute cTEMP all temp/drude + +fix fDIRECT all drude/transform/direct +fix fNVT1 gCORES nvt temp ${vTEMP} ${vTEMP} 100.0 +fix fNVT1 gCORES nvt temp 260 ${vTEMP} 100.0 +fix fNVT1 gCORES nvt temp 260 260 100.0 +fix fNVT2 gDRUDES nvt temp ${vTEMP_D} ${vTEMP_D} 20.0 +fix fNVT2 gDRUDES nvt temp 1 ${vTEMP_D} 20.0 +fix fNVT2 gDRUDES nvt temp 1 1 20.0 +fix fINVERSE all drude/transform/inverse + +fix fMOMENTUM all momentum 100 linear 1 1 1 + +thermo_style custom step etotal ke temp pe ebond eangle edihed eimp evdwl ecoul elong press vol c_cTEMP[1] c_cTEMP[2] +thermo 50 + +timestep 0.5 +run 2000 +PPPM initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:323) + G vector (1/distance) = 0.382011 + grid = 40 40 40 + stencil order = 5 + estimated absolute RMS force accuracy = 0.0325934 + estimated relative force accuracy = 9.8154e-05 + using double precision FFTW3 + 3d grid and FFT values/proc = 34263 16000 +Rebuild special list taking Drude particles into account +Old max number of 1-2 to 1-4 neighbors: 19 +New max number of 1-2 to 1-4 neighbors: 20 (+1) +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 10 + ghost atom cutoff = 10 + binsize = 5, bins = 8 8 8 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut/thole/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 18 | 18 | 18 Mbytes +Step TotEng KinEng Temp PotEng E_bond E_angle E_dihed E_impro E_vdwl E_coul E_long Press Volume c_cTEMP[1] c_cTEMP[2] + 0 11086.347 2910.7282 202.07402 8175.6191 6565.4851 20.333365 1.0706727e-06 -3299.85 4972.8631 1306116.6 -1306199.8 40273.68 48631.318 314.89553 3.1777821 + 50 3563.376 4630.6343 321.47655 -1067.2583 735.72048 604.78665 689.14826 -3277.411 815.58183 1306088.7 -1306723.8 17813.425 48631.318 503.827 0.0087118179 + 100 3327.4722 4395.1107 305.12559 -1067.6385 597.93175 651.62645 945.4151 -3267.2851 584.58833 1306135.9 -1306715.8 17407.335 48631.318 478.2017 0.0075985638 + 150 3036.9065 4740.2304 329.08513 -1703.3238 558.64983 619.91284 658.80686 -3278.7837 285.12462 1306173 -1306720 18448.248 48631.318 515.75286 0.0063215227 + 200 2697.9581 4559.3445 316.52734 -1861.3864 522.09335 593.8913 754.61446 -3273.49 87.660464 1306183.9 -1306730 17888.937 48631.318 496.07143 0.006870622 + 250 2348.7563 4410.585 306.19988 -2061.8288 506.05006 575.35172 715.55055 -3276.3261 -18.364482 1306177.3 -1306741.4 11592.049 48631.318 479.88562 0.0071741023 + 300 2019.8256 4040.1415 280.48225 -2020.3159 604.30771 641.66688 693.93802 -3278.5312 -115.73639 1306183.2 -1306749.1 3631.3625 48631.318 439.57995 0.0069886424 + 350 1699.5169 3944.9851 273.87613 -2245.4682 452.07416 638.06529 658.79116 -3279.6053 -157.07584 1306196.9 -1306754.6 13544.368 48631.318 429.22695 0.0062868216 + 400 1399.2927 3726.098 258.68014 -2326.8053 457.91943 621.44727 639.39905 -3279.2395 -188.85912 1306185.4 -1306762.8 10792.273 48631.318 405.41133 0.0059340084 + 450 1120.5246 3518.345 244.25712 -2397.8204 519.48859 584.6579 646.36688 -3278.6685 -289.59912 1306184.1 -1306764.2 2755.5597 48631.318 382.80717 0.005570751 + 500 868.01643 3359.8794 233.25583 -2491.863 460.73928 581.49568 581.01732 -3281.5544 -252.20168 1306184.3 -1306765.7 6120.364 48631.318 365.56528 0.0058756204 + 550 637.01646 3214.9521 223.19441 -2577.9356 431.81484 578.87415 540.94046 -3281.5337 -266.36074 1306182.8 -1306764.5 8622.4353 48631.318 349.79661 0.0058589476 + 600 418.04028 3113.4063 216.14471 -2695.3661 430.45936 538.68158 522.24597 -3283.456 -311.87897 1306174.3 -1306765.8 7068.9275 48631.318 338.74796 0.0059567639 + 650 218.59562 2930.8439 203.47052 -2712.2482 514.47296 514.2838 551.52551 -3282.0904 -405.37401 1306164.5 -1306769.5 -13.554086 48631.318 318.88481 0.0052667849 + 700 45.227739 2830.1443 196.47957 -2784.9165 451.11157 498.26426 541.18833 -3282.1427 -375.95321 1306157.1 -1306774.4 3947.6268 48631.318 307.92741 0.0068018884 + 750 -114.28676 2798.3154 194.26988 -2912.6022 412.75298 503.28782 481.32167 -3284.3411 -393.53987 1306147 -1306779.1 7143.3424 48631.318 304.46466 0.0061596613 + 800 -263.63827 2694.8085 187.08403 -2958.4468 455.67916 487.49754 476.86576 -3284.3133 -451.95784 1306145 -1306787.2 1185.9474 48631.318 293.20289 0.0058203323 + 850 -397.71592 2559.1922 177.66903 -2956.9082 458.83313 481.22619 478.31233 -3284.068 -437.26509 1306138.6 -1306792.6 346.80221 48631.318 278.44747 0.0054921238 + 900 -515.18134 2544.8753 176.67509 -3060.0567 395.0016 457.5898 446.68361 -3285.485 -423.56234 1306145.1 -1306795.3 3712.8594 48631.318 276.88864 0.0074054726 + 950 -617.28607 2451.1721 170.16985 -3068.4582 383.6428 446.59872 434.46241 -3285.1348 -391.59326 1306142.3 -1306798.7 5429.2191 48631.318 266.69429 0.0057487961 + 1000 -703.15541 2334.8366 162.09339 -3037.992 424.34957 462.21115 451.80811 -3284.3803 -426.53346 1306133.9 -1306799.3 1137.6144 48631.318 254.03671 0.0053915025 + 1050 -771.17572 2303.8364 159.94123 -3075.0121 426.21406 436.50744 435.10013 -3285.1938 -411.13999 1306125.6 -1306802.1 1636.9467 48631.318 250.66288 0.0069341736 + 1100 -822.72317 2283.421 158.52392 -3106.1442 376.67703 447.77728 418.45763 -3286.5919 -377.48075 1306118.9 -1306803.8 4760.4718 48631.318 248.44134 0.0074024122 + 1150 -857.06061 2259.0725 156.83355 -3116.1331 400.31517 431.65949 457.68078 -3285.1977 -430.47775 1306115.8 -1306805.9 3194.5159 48631.318 245.79231 0.007063706 + 1200 -875.50971 2238.2632 155.38889 -3113.7729 445.38534 460.97161 432.10511 -3285.4238 -472.46582 1306114.7 -1306809 -653.49627 48631.318 243.52813 0.0071446561 + 1250 -880.37609 2294.689 159.30619 -3175.0651 411.35498 444.73774 420.06429 -3286.0366 -458.05353 1306104.4 -1306811.5 945.79687 48631.318 249.66483 0.011854196 + 1300 -871.31122 2284.2295 158.58005 -3155.5407 404.97869 441.75305 426.34479 -3285.4859 -424.79602 1306094.8 -1306813.2 4406.6128 48631.318 248.4856 0.084411062 + 1350 -816.69657 2325.9211 161.47444 -3142.6176 696.85542 442.50059 431.19981 -3285.7859 -450.27129 1305836.1 -1306813.3 593.86622 48631.318 251.40736 2.9289249 + 1400 -794.25213 2263.5122 157.14177 -3057.7643 645.6531 466.2204 446.22253 -3285.1821 -420.65316 1305903.7 -1306813.8 1386.3481 48631.318 245.20568 1.8917548 + 1450 -776.1076 2287.6591 158.81814 -3063.7667 427.0331 479.10417 439.67675 -3285.9536 -395.13308 1306087.6 -1306816.1 2936.7117 48631.318 248.87185 0.061341392 + 1500 -725.48032 2371.4108 164.63251 -3096.8911 390.03135 464.30817 446.91941 -3284.7808 -393.16302 1306095.4 -1306815.6 3544.3635 48631.318 258.01262 0.011585228 + 1550 -671.48696 2315.9233 160.78035 -2987.4102 457.04771 500.26018 464.7623 -3284.931 -400.98142 1306091.7 -1306815.3 2052.6204 48631.318 251.97656 0.0094518433 + 1600 -618.82679 2449.0893 170.02525 -3067.9161 425.47171 474.66369 471.99137 -3284.3677 -430.3224 1306091.3 -1306816.6 441.31257 48631.318 266.46283 0.014263201 + 1650 -567.82233 2425.2281 168.36872 -2993.0504 421.02008 511.26686 463.22202 -3285.0378 -377.24205 1306088.4 -1306814.7 5198.6214 48631.318 263.83232 0.074728934 + 1700 -502.46013 2441.8437 169.52224 -2944.3039 642.39863 512.90005 490.39655 -3283.975 -417.39351 1305929.1 -1306817.7 1141.2401 48631.318 264.52268 2.0436397 + 1750 -459.52135 2499.0847 173.49613 -2958.606 679.34078 505.30943 484.78276 -3284.6269 -384.28217 1305861.7 -1306820.8 1527.0852 48631.318 270.10144 3.1876179 + 1800 -471.14322 2476.2445 171.91047 -2947.3877 442.48278 530.4566 474.0343 -3284.0957 -371.97492 1306084.3 -1306822.6 3392.0306 48631.318 269.36641 0.1041603 + 1850 -462.80151 2536.7173 176.10873 -2999.5188 437.07855 525.05914 474.07725 -3283.7908 -422.22641 1306091.6 -1306821.3 1630.1204 48631.318 275.99568 0.016808725 + 1900 -469.8785 2468.9596 171.40473 -2938.8381 446.7879 531.6128 496.02681 -3284.2335 -395.17163 1306085.7 -1306819.6 3119.2384 48631.318 268.62462 0.014603394 + 1950 -491.07182 2445.6794 169.78853 -2936.7512 457.80204 527.21208 470.1608 -3283.9622 -391.90163 1306101.9 -1306818 1122.0978 48631.318 266.08919 0.018903661 + 2000 -518.41243 2418.604 167.90885 -2937.0165 415.92605 536.62844 480.48912 -3283.7876 -363.72641 1306096.2 -1306818.7 4474.8778 48631.318 263.07743 0.13492637 +Loop time of 22.3198 on 4 procs for 2000 steps with 5500 atoms + +Performance: 3.871 ns/day, 6.200 hours/ns, 89.606 timesteps/s +98.3% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 11.452 | 12.249 | 12.556 | 13.2 | 54.88 +Bond | 0.71352 | 0.72923 | 0.74557 | 1.3 | 3.27 +Kspace | 5.7189 | 6.0293 | 6.8195 | 18.6 | 27.01 +Neigh | 0.44028 | 0.44044 | 0.44065 | 0.0 | 1.97 +Comm | 0.39667 | 0.40817 | 0.41558 | 1.1 | 1.83 +Output | 0.0019479 | 0.0032187 | 0.0068657 | 3.7 | 0.01 +Modify | 2.413 | 2.4256 | 2.4347 | 0.5 | 10.87 +Other | | 0.0349 | | | 0.16 + +Nlocal: 1375 ave 1407 max 1349 min +Histogram: 1 0 0 1 1 0 0 0 0 1 +Nghost: 8082.5 ave 8114 max 8047 min +Histogram: 1 0 0 0 0 2 0 0 0 1 +Neighs: 325715 ave 343636 max 314954 min +Histogram: 1 1 0 1 0 0 0 0 0 1 + +Total # of neighbors = 1302860 +Ave neighs/atom = 236.884 +Ave special neighs/atom = 15.6364 +Neighbor list builds = 44 +Dangerous builds = 0 +Total wall time: 0:00:22 diff --git a/examples/USER/eff/Be-solid/data.Be-solid b/examples/USER/eff/Be-solid/data.Be-solid index e13aebf7381f5fd069d74da046e55455d9ec3fd1..aa2e0a00aa8cd543857772fe3d33ba822ad5417c 100644 --- a/examples/USER/eff/Be-solid/data.Be-solid +++ b/examples/USER/eff/Be-solid/data.Be-solid @@ -12115,7 +12115,7 @@ Atoms 12099 2 0.000000 1 2.500000 5.740000 7.290779 1.756250 12100 2 0.000000 -1 2.500000 5.740000 7.290779 1.756250 12101 2 0.000000 1 2.500000 63.140000 5.965183 5.268750 -12102 2 0.000000 -1.000000 2.500000 63.140000 5.965183 5.268750 +12102 2 0.000000 -1 2.500000 63.140000 5.965183 5.268750 12103 2 0.000000 1 2.500000 1.148000 1.988394 5.268750 12104 2 0.000000 -1 2.500000 1.148000 1.988394 5.268750 12105 2 0.000000 1 2.500000 3.444000 3.313991 8.781250 @@ -12123,7 +12123,7 @@ Atoms 12107 2 0.000000 1 2.500000 5.740000 7.290779 8.781250 12108 2 0.000000 -1 2.500000 5.740000 7.290779 8.781250 12109 2 0.000000 1 2.500000 63.140000 5.965183 12.293750 -12110 2 0.000000 -1.000000 2.500000 63.140000 5.965183 12.293750 +12110 2 0.000000 -1 2.500000 63.140000 5.965183 12.293750 12111 2 0.000000 1 2.500000 1.148000 1.988394 12.293750 12112 2 0.000000 -1 2.500000 1.148000 1.988394 12.293750 12113 2 0.000000 1 2.500000 3.444000 3.313991 15.806250 @@ -12131,7 +12131,7 @@ Atoms 12115 2 0.000000 1 2.500000 5.740000 7.290779 15.806250 12116 2 0.000000 -1 2.500000 5.740000 7.290779 15.806250 12117 2 0.000000 1 2.500000 63.140000 5.965183 19.318750 -12118 2 0.000000 -1.000000 2.500000 63.140000 5.965183 19.318750 +12118 2 0.000000 -1 2.500000 63.140000 5.965183 19.318750 12119 2 0.000000 1 2.500000 1.148000 1.988394 19.318750 12120 2 0.000000 -1 2.500000 1.148000 1.988394 19.318750 12121 2 0.000000 1 2.500000 3.444000 3.313991 22.831250 @@ -12139,7 +12139,7 @@ Atoms 12123 2 0.000000 1 2.500000 5.740000 7.290779 22.831250 12124 2 0.000000 -1 2.500000 5.740000 7.290779 22.831250 12125 2 0.000000 1 2.500000 63.140000 5.965183 26.343750 -12126 2 0.000000 -1.000000 2.500000 63.140000 5.965183 26.343750 +12126 2 0.000000 -1 2.500000 63.140000 5.965183 26.343750 12127 2 0.000000 1 2.500000 1.148000 1.988394 26.343750 12128 2 0.000000 -1 2.500000 1.148000 1.988394 26.343750 12129 2 0.000000 1 2.500000 3.444000 3.313991 29.856250 @@ -12147,7 +12147,7 @@ Atoms 12131 2 0.000000 1 2.500000 5.740000 7.290779 29.856250 12132 2 0.000000 -1 2.500000 5.740000 7.290779 29.856250 12133 2 0.000000 1 2.500000 63.140000 5.965183 33.368750 -12134 2 0.000000 -1.000000 2.500000 63.140000 5.965183 33.368750 +12134 2 0.000000 -1 2.500000 63.140000 5.965183 33.368750 12135 2 0.000000 1 2.500000 1.148000 1.988394 33.368750 12136 2 0.000000 -1 2.500000 1.148000 1.988394 33.368750 12137 2 0.000000 1 2.500000 3.444000 3.313991 36.881250 @@ -12155,7 +12155,7 @@ Atoms 12139 2 0.000000 1 2.500000 5.740000 7.290779 36.881250 12140 2 0.000000 -1 2.500000 5.740000 7.290779 36.881250 12141 2 0.000000 1 2.500000 63.140000 5.965183 40.393750 -12142 2 0.000000 -1.000000 2.500000 63.140000 5.965183 40.393750 +12142 2 0.000000 -1 2.500000 63.140000 5.965183 40.393750 12143 2 0.000000 1 2.500000 1.148000 1.988394 40.393750 12144 2 0.000000 -1 2.500000 1.148000 1.988394 40.393750 12145 2 0.000000 1 2.500000 3.444000 3.313991 43.906250 @@ -12163,7 +12163,7 @@ Atoms 12147 2 0.000000 1 2.500000 5.740000 7.290779 43.906250 12148 2 0.000000 -1 2.500000 5.740000 7.290779 43.906250 12149 2 0.000000 1 2.500000 63.140000 5.965183 47.418750 -12150 2 0.000000 -1.000000 2.500000 63.140000 5.965183 47.418750 +12150 2 0.000000 -1 2.500000 63.140000 5.965183 47.418750 12151 2 0.000000 1 2.500000 1.148000 1.988394 47.418750 12152 2 0.000000 -1 2.500000 1.148000 1.988394 47.418750 12153 2 0.000000 1 2.500000 3.444000 3.313991 50.931250 @@ -12171,7 +12171,7 @@ Atoms 12155 2 0.000000 1 2.500000 5.740000 7.290779 50.931250 12156 2 0.000000 -1 2.500000 5.740000 7.290779 50.931250 12157 2 0.000000 1 2.500000 63.140000 5.965183 54.443750 -12158 2 0.000000 -1.000000 2.500000 63.140000 5.965183 54.443750 +12158 2 0.000000 -1 2.500000 63.140000 5.965183 54.443750 12159 2 0.000000 1 2.500000 1.148000 1.988394 54.443750 12160 2 0.000000 -1 2.500000 1.148000 1.988394 54.443750 12161 2 0.000000 1 2.500000 3.444000 3.313991 57.956250 @@ -12179,7 +12179,7 @@ Atoms 12163 2 0.000000 1 2.500000 5.740000 7.290779 57.956250 12164 2 0.000000 -1 2.500000 5.740000 7.290779 57.956250 12165 2 0.000000 1 2.500000 63.140000 5.965183 61.468750 -12166 2 0.000000 -1.000000 2.500000 63.140000 5.965183 61.468750 +12166 2 0.000000 -1 2.500000 63.140000 5.965183 61.468750 12167 2 0.000000 1 2.500000 1.148000 1.988394 61.468750 12168 2 0.000000 -1 2.500000 1.148000 1.988394 61.468750 12169 2 0.000000 1 2.500000 3.444000 11.267568 1.756250 @@ -12187,7 +12187,7 @@ Atoms 12171 2 0.000000 1 2.500000 5.740000 15.244357 1.756250 12172 2 0.000000 -1 2.500000 5.740000 15.244357 1.756250 12173 2 0.000000 1 2.500000 63.140000 13.918760 5.268750 -12174 2 0.000000 -1.000000 2.500000 63.140000 13.918760 5.268750 +12174 2 0.000000 -1 2.500000 63.140000 13.918760 5.268750 12175 2 0.000000 1 2.500000 1.148000 9.941972 5.268750 12176 2 0.000000 -1 2.500000 1.148000 9.941972 5.268750 12177 2 0.000000 1 2.500000 3.444000 11.267568 8.781250 @@ -12195,7 +12195,7 @@ Atoms 12179 2 0.000000 1 2.500000 5.740000 15.244357 8.781250 12180 2 0.000000 -1 2.500000 5.740000 15.244357 8.781250 12181 2 0.000000 1 2.500000 63.140000 13.918760 12.293750 -12182 2 0.000000 -1.000000 2.500000 63.140000 13.918760 12.293750 +12182 2 0.000000 -1 2.500000 63.140000 13.918760 12.293750 12183 2 0.000000 1 2.500000 1.148000 9.941972 12.293750 12184 2 0.000000 -1 2.500000 1.148000 9.941972 12.293750 12185 2 0.000000 1 2.500000 3.444000 11.267568 15.806250 @@ -12203,7 +12203,7 @@ Atoms 12187 2 0.000000 1 2.500000 5.740000 15.244357 15.806250 12188 2 0.000000 -1 2.500000 5.740000 15.244357 15.806250 12189 2 0.000000 1 2.500000 63.140000 13.918760 19.318750 -12190 2 0.000000 -1.000000 2.500000 63.140000 13.918760 19.318750 +12190 2 0.000000 -1 2.500000 63.140000 13.918760 19.318750 12191 2 0.000000 1 2.500000 1.148000 9.941972 19.318750 12192 2 0.000000 -1 2.500000 1.148000 9.941972 19.318750 12193 2 0.000000 1 2.500000 3.444000 11.267568 22.831250 @@ -12211,7 +12211,7 @@ Atoms 12195 2 0.000000 1 2.500000 5.740000 15.244357 22.831250 12196 2 0.000000 -1 2.500000 5.740000 15.244357 22.831250 12197 2 0.000000 1 2.500000 63.140000 13.918760 26.343750 -12198 2 0.000000 -1.000000 2.500000 63.140000 13.918760 26.343750 +12198 2 0.000000 -1 2.500000 63.140000 13.918760 26.343750 12199 2 0.000000 1 2.500000 1.148000 9.941972 26.343750 12200 2 0.000000 -1 2.500000 1.148000 9.941972 26.343750 12201 2 0.000000 1 2.500000 3.444000 11.267568 29.856250 @@ -12219,7 +12219,7 @@ Atoms 12203 2 0.000000 1 2.500000 5.740000 15.244357 29.856250 12204 2 0.000000 -1 2.500000 5.740000 15.244357 29.856250 12205 2 0.000000 1 2.500000 63.140000 13.918760 33.368750 -12206 2 0.000000 -1.000000 2.500000 63.140000 13.918760 33.368750 +12206 2 0.000000 -1 2.500000 63.140000 13.918760 33.368750 12207 2 0.000000 1 2.500000 1.148000 9.941972 33.368750 12208 2 0.000000 -1 2.500000 1.148000 9.941972 33.368750 12209 2 0.000000 1 2.500000 3.444000 11.267568 36.881250 @@ -12227,7 +12227,7 @@ Atoms 12211 2 0.000000 1 2.500000 5.740000 15.244357 36.881250 12212 2 0.000000 -1 2.500000 5.740000 15.244357 36.881250 12213 2 0.000000 1 2.500000 63.140000 13.918760 40.393750 -12214 2 0.000000 -1.000000 2.500000 63.140000 13.918760 40.393750 +12214 2 0.000000 -1 2.500000 63.140000 13.918760 40.393750 12215 2 0.000000 1 2.500000 1.148000 9.941972 40.393750 12216 2 0.000000 -1 2.500000 1.148000 9.941972 40.393750 12217 2 0.000000 1 2.500000 3.444000 11.267568 43.906250 @@ -12235,7 +12235,7 @@ Atoms 12219 2 0.000000 1 2.500000 5.740000 15.244357 43.906250 12220 2 0.000000 -1 2.500000 5.740000 15.244357 43.906250 12221 2 0.000000 1 2.500000 63.140000 13.918760 47.418750 -12222 2 0.000000 -1.000000 2.500000 63.140000 13.918760 47.418750 +12222 2 0.000000 -1 2.500000 63.140000 13.918760 47.418750 12223 2 0.000000 1 2.500000 1.148000 9.941972 47.418750 12224 2 0.000000 -1 2.500000 1.148000 9.941972 47.418750 12225 2 0.000000 1 2.500000 3.444000 11.267568 50.931250 @@ -12243,7 +12243,7 @@ Atoms 12227 2 0.000000 1 2.500000 5.740000 15.244357 50.931250 12228 2 0.000000 -1 2.500000 5.740000 15.244357 50.931250 12229 2 0.000000 1 2.500000 63.140000 13.918760 54.443750 -12230 2 0.000000 -1.000000 2.500000 63.140000 13.918760 54.443750 +12230 2 0.000000 -1 2.500000 63.140000 13.918760 54.443750 12231 2 0.000000 1 2.500000 1.148000 9.941972 54.443750 12232 2 0.000000 -1 2.500000 1.148000 9.941972 54.443750 12233 2 0.000000 1 2.500000 3.444000 11.267568 57.956250 @@ -12251,7 +12251,7 @@ Atoms 12235 2 0.000000 1 2.500000 5.740000 15.244357 57.956250 12236 2 0.000000 -1 2.500000 5.740000 15.244357 57.956250 12237 2 0.000000 1 2.500000 63.140000 13.918760 61.468750 -12238 2 0.000000 -1.000000 2.500000 63.140000 13.918760 61.468750 +12238 2 0.000000 -1 2.500000 63.140000 13.918760 61.468750 12239 2 0.000000 1 2.500000 1.148000 9.941972 61.468750 12240 2 0.000000 -1 2.500000 1.148000 9.941972 61.468750 12241 2 0.000000 1 2.500000 3.444000 19.221145 1.756250 @@ -12259,7 +12259,7 @@ Atoms 12243 2 0.000000 1 2.500000 5.740000 23.197934 1.756250 12244 2 0.000000 -1 2.500000 5.740000 23.197934 1.756250 12245 2 0.000000 1 2.500000 63.140000 21.872338 5.268750 -12246 2 0.000000 -1.000000 2.500000 63.140000 21.872338 5.268750 +12246 2 0.000000 -1 2.500000 63.140000 21.872338 5.268750 12247 2 0.000000 1 2.500000 1.148000 17.895549 5.268750 12248 2 0.000000 -1 2.500000 1.148000 17.895549 5.268750 12249 2 0.000000 1 2.500000 3.444000 19.221145 8.781250 @@ -12267,7 +12267,7 @@ Atoms 12251 2 0.000000 1 2.500000 5.740000 23.197934 8.781250 12252 2 0.000000 -1 2.500000 5.740000 23.197934 8.781250 12253 2 0.000000 1 2.500000 63.140000 21.872338 12.293750 -12254 2 0.000000 -1.000000 2.500000 63.140000 21.872338 12.293750 +12254 2 0.000000 -1 2.500000 63.140000 21.872338 12.293750 12255 2 0.000000 1 2.500000 1.148000 17.895549 12.293750 12256 2 0.000000 -1 2.500000 1.148000 17.895549 12.293750 12257 2 0.000000 1 2.500000 3.444000 19.221145 15.806250 @@ -12275,7 +12275,7 @@ Atoms 12259 2 0.000000 1 2.500000 5.740000 23.197934 15.806250 12260 2 0.000000 -1 2.500000 5.740000 23.197934 15.806250 12261 2 0.000000 1 2.500000 63.140000 21.872338 19.318750 -12262 2 0.000000 -1.000000 2.500000 63.140000 21.872338 19.318750 +12262 2 0.000000 -1 2.500000 63.140000 21.872338 19.318750 12263 2 0.000000 1 2.500000 1.148000 17.895549 19.318750 12264 2 0.000000 -1 2.500000 1.148000 17.895549 19.318750 12265 2 0.000000 1 2.500000 3.444000 19.221145 22.831250 @@ -12283,7 +12283,7 @@ Atoms 12267 2 0.000000 1 2.500000 5.740000 23.197934 22.831250 12268 2 0.000000 -1 2.500000 5.740000 23.197934 22.831250 12269 2 0.000000 1 2.500000 63.140000 21.872338 26.343750 -12270 2 0.000000 -1.000000 2.500000 63.140000 21.872338 26.343750 +12270 2 0.000000 -1 2.500000 63.140000 21.872338 26.343750 12271 2 0.000000 1 2.500000 1.148000 17.895549 26.343750 12272 2 0.000000 -1 2.500000 1.148000 17.895549 26.343750 12273 2 0.000000 1 2.500000 3.444000 19.221145 29.856250 @@ -12291,7 +12291,7 @@ Atoms 12275 2 0.000000 1 2.500000 5.740000 23.197934 29.856250 12276 2 0.000000 -1 2.500000 5.740000 23.197934 29.856250 12277 2 0.000000 1 2.500000 63.140000 21.872338 33.368750 -12278 2 0.000000 -1.000000 2.500000 63.140000 21.872338 33.368750 +12278 2 0.000000 -1 2.500000 63.140000 21.872338 33.368750 12279 2 0.000000 1 2.500000 1.148000 17.895549 33.368750 12280 2 0.000000 -1 2.500000 1.148000 17.895549 33.368750 12281 2 0.000000 1 2.500000 3.444000 19.221145 36.881250 @@ -12299,7 +12299,7 @@ Atoms 12283 2 0.000000 1 2.500000 5.740000 23.197934 36.881250 12284 2 0.000000 -1 2.500000 5.740000 23.197934 36.881250 12285 2 0.000000 1 2.500000 63.140000 21.872338 40.393750 -12286 2 0.000000 -1.000000 2.500000 63.140000 21.872338 40.393750 +12286 2 0.000000 -1 2.500000 63.140000 21.872338 40.393750 12287 2 0.000000 1 2.500000 1.148000 17.895549 40.393750 12288 2 0.000000 -1 2.500000 1.148000 17.895549 40.393750 12289 2 0.000000 1 2.500000 3.444000 19.221145 43.906250 @@ -12307,7 +12307,7 @@ Atoms 12291 2 0.000000 1 2.500000 5.740000 23.197934 43.906250 12292 2 0.000000 -1 2.500000 5.740000 23.197934 43.906250 12293 2 0.000000 1 2.500000 63.140000 21.872338 47.418750 -12294 2 0.000000 -1.000000 2.500000 63.140000 21.872338 47.418750 +12294 2 0.000000 -1 2.500000 63.140000 21.872338 47.418750 12295 2 0.000000 1 2.500000 1.148000 17.895549 47.418750 12296 2 0.000000 -1 2.500000 1.148000 17.895549 47.418750 12297 2 0.000000 1 2.500000 3.444000 19.221145 50.931250 @@ -12315,7 +12315,7 @@ Atoms 12299 2 0.000000 1 2.500000 5.740000 23.197934 50.931250 12300 2 0.000000 -1 2.500000 5.740000 23.197934 50.931250 12301 2 0.000000 1 2.500000 63.140000 21.872338 54.443750 -12302 2 0.000000 -1.000000 2.500000 63.140000 21.872338 54.443750 +12302 2 0.000000 -1 2.500000 63.140000 21.872338 54.443750 12303 2 0.000000 1 2.500000 1.148000 17.895549 54.443750 12304 2 0.000000 -1 2.500000 1.148000 17.895549 54.443750 12305 2 0.000000 1 2.500000 3.444000 19.221145 57.956250 @@ -12323,7 +12323,7 @@ Atoms 12307 2 0.000000 1 2.500000 5.740000 23.197934 57.956250 12308 2 0.000000 -1 2.500000 5.740000 23.197934 57.956250 12309 2 0.000000 1 2.500000 63.140000 21.872338 61.468750 -12310 2 0.000000 -1.000000 2.500000 63.140000 21.872338 61.468750 +12310 2 0.000000 -1 2.500000 63.140000 21.872338 61.468750 12311 2 0.000000 1 2.500000 1.148000 17.895549 61.468750 12312 2 0.000000 -1 2.500000 1.148000 17.895549 61.468750 12313 2 0.000000 1 2.500000 3.444000 27.174722 1.756250 @@ -12331,7 +12331,7 @@ Atoms 12315 2 0.000000 1 2.500000 5.740000 31.151511 1.756250 12316 2 0.000000 -1 2.500000 5.740000 31.151511 1.756250 12317 2 0.000000 1 2.500000 63.140000 29.825915 5.268750 -12318 2 0.000000 -1.000000 2.500000 63.140000 29.825915 5.268750 +12318 2 0.000000 -1 2.500000 63.140000 29.825915 5.268750 12319 2 0.000000 1 2.500000 1.148000 25.849126 5.268750 12320 2 0.000000 -1 2.500000 1.148000 25.849126 5.268750 12321 2 0.000000 1 2.500000 3.444000 27.174722 8.781250 @@ -12339,7 +12339,7 @@ Atoms 12323 2 0.000000 1 2.500000 5.740000 31.151511 8.781250 12324 2 0.000000 -1 2.500000 5.740000 31.151511 8.781250 12325 2 0.000000 1 2.500000 63.140000 29.825915 12.293750 -12326 2 0.000000 -1.000000 2.500000 63.140000 29.825915 12.293750 +12326 2 0.000000 -1 2.500000 63.140000 29.825915 12.293750 12327 2 0.000000 1 2.500000 1.148000 25.849126 12.293750 12328 2 0.000000 -1 2.500000 1.148000 25.849126 12.293750 12329 2 0.000000 1 2.500000 3.444000 27.174722 15.806250 @@ -12347,7 +12347,7 @@ Atoms 12331 2 0.000000 1 2.500000 5.740000 31.151511 15.806250 12332 2 0.000000 -1 2.500000 5.740000 31.151511 15.806250 12333 2 0.000000 1 2.500000 63.140000 29.825915 19.318750 -12334 2 0.000000 -1.000000 2.500000 63.140000 29.825915 19.318750 +12334 2 0.000000 -1 2.500000 63.140000 29.825915 19.318750 12335 2 0.000000 1 2.500000 1.148000 25.849126 19.318750 12336 2 0.000000 -1 2.500000 1.148000 25.849126 19.318750 12337 2 0.000000 1 2.500000 3.444000 27.174722 22.831250 @@ -12355,7 +12355,7 @@ Atoms 12339 2 0.000000 1 2.500000 5.740000 31.151511 22.831250 12340 2 0.000000 -1 2.500000 5.740000 31.151511 22.831250 12341 2 0.000000 1 2.500000 63.140000 29.825915 26.343750 -12342 2 0.000000 -1.000000 2.500000 63.140000 29.825915 26.343750 +12342 2 0.000000 -1 2.500000 63.140000 29.825915 26.343750 12343 2 0.000000 1 2.500000 1.148000 25.849126 26.343750 12344 2 0.000000 -1 2.500000 1.148000 25.849126 26.343750 12345 2 0.000000 1 2.500000 3.444000 27.174722 29.856250 @@ -12363,7 +12363,7 @@ Atoms 12347 2 0.000000 1 2.500000 5.740000 31.151511 29.856250 12348 2 0.000000 -1 2.500000 5.740000 31.151511 29.856250 12349 2 0.000000 1 2.500000 63.140000 29.825915 33.368750 -12350 2 0.000000 -1.000000 2.500000 63.140000 29.825915 33.368750 +12350 2 0.000000 -1 2.500000 63.140000 29.825915 33.368750 12351 2 0.000000 1 2.500000 1.148000 25.849126 33.368750 12352 2 0.000000 -1 2.500000 1.148000 25.849126 33.368750 12353 2 0.000000 1 2.500000 3.444000 27.174722 36.881250 @@ -12371,7 +12371,7 @@ Atoms 12355 2 0.000000 1 2.500000 5.740000 31.151511 36.881250 12356 2 0.000000 -1 2.500000 5.740000 31.151511 36.881250 12357 2 0.000000 1 2.500000 63.140000 29.825915 40.393750 -12358 2 0.000000 -1.000000 2.500000 63.140000 29.825915 40.393750 +12358 2 0.000000 -1 2.500000 63.140000 29.825915 40.393750 12359 2 0.000000 1 2.500000 1.148000 25.849126 40.393750 12360 2 0.000000 -1 2.500000 1.148000 25.849126 40.393750 12361 2 0.000000 1 2.500000 3.444000 27.174722 43.906250 @@ -12379,7 +12379,7 @@ Atoms 12363 2 0.000000 1 2.500000 5.740000 31.151511 43.906250 12364 2 0.000000 -1 2.500000 5.740000 31.151511 43.906250 12365 2 0.000000 1 2.500000 63.140000 29.825915 47.418750 -12366 2 0.000000 -1.000000 2.500000 63.140000 29.825915 47.418750 +12366 2 0.000000 -1 2.500000 63.140000 29.825915 47.418750 12367 2 0.000000 1 2.500000 1.148000 25.849126 47.418750 12368 2 0.000000 -1 2.500000 1.148000 25.849126 47.418750 12369 2 0.000000 1 2.500000 3.444000 27.174722 50.931250 @@ -12387,7 +12387,7 @@ Atoms 12371 2 0.000000 1 2.500000 5.740000 31.151511 50.931250 12372 2 0.000000 -1 2.500000 5.740000 31.151511 50.931250 12373 2 0.000000 1 2.500000 63.140000 29.825915 54.443750 -12374 2 0.000000 -1.000000 2.500000 63.140000 29.825915 54.443750 +12374 2 0.000000 -1 2.500000 63.140000 29.825915 54.443750 12375 2 0.000000 1 2.500000 1.148000 25.849126 54.443750 12376 2 0.000000 -1 2.500000 1.148000 25.849126 54.443750 12377 2 0.000000 1 2.500000 3.444000 27.174722 57.956250 @@ -12395,7 +12395,7 @@ Atoms 12379 2 0.000000 1 2.500000 5.740000 31.151511 57.956250 12380 2 0.000000 -1 2.500000 5.740000 31.151511 57.956250 12381 2 0.000000 1 2.500000 63.140000 29.825915 61.468750 -12382 2 0.000000 -1.000000 2.500000 63.140000 29.825915 61.468750 +12382 2 0.000000 -1 2.500000 63.140000 29.825915 61.468750 12383 2 0.000000 1 2.500000 1.148000 25.849126 61.468750 12384 2 0.000000 -1 2.500000 1.148000 25.849126 61.468750 12385 2 0.000000 1 2.500000 3.444000 35.128300 1.756250 @@ -12403,7 +12403,7 @@ Atoms 12387 2 0.000000 1 2.500000 5.740000 39.105088 1.756250 12388 2 0.000000 -1 2.500000 5.740000 39.105088 1.756250 12389 2 0.000000 1 2.500000 63.140000 37.779492 5.268750 -12390 2 0.000000 -1.000000 2.500000 63.140000 37.779492 5.268750 +12390 2 0.000000 -1 2.500000 63.140000 37.779492 5.268750 12391 2 0.000000 1 2.500000 1.148000 33.802704 5.268750 12392 2 0.000000 -1 2.500000 1.148000 33.802704 5.268750 12393 2 0.000000 1 2.500000 3.444000 35.128300 8.781250 @@ -12411,7 +12411,7 @@ Atoms 12395 2 0.000000 1 2.500000 5.740000 39.105088 8.781250 12396 2 0.000000 -1 2.500000 5.740000 39.105088 8.781250 12397 2 0.000000 1 2.500000 63.140000 37.779492 12.293750 -12398 2 0.000000 -1.000000 2.500000 63.140000 37.779492 12.293750 +12398 2 0.000000 -1 2.500000 63.140000 37.779492 12.293750 12399 2 0.000000 1 2.500000 1.148000 33.802704 12.293750 12400 2 0.000000 -1 2.500000 1.148000 33.802704 12.293750 12401 2 0.000000 1 2.500000 3.444000 35.128300 15.806250 @@ -12419,7 +12419,7 @@ Atoms 12403 2 0.000000 1 2.500000 5.740000 39.105088 15.806250 12404 2 0.000000 -1 2.500000 5.740000 39.105088 15.806250 12405 2 0.000000 1 2.500000 63.140000 37.779492 19.318750 -12406 2 0.000000 -1.000000 2.500000 63.140000 37.779492 19.318750 +12406 2 0.000000 -1 2.500000 63.140000 37.779492 19.318750 12407 2 0.000000 1 2.500000 1.148000 33.802704 19.318750 12408 2 0.000000 -1 2.500000 1.148000 33.802704 19.318750 12409 2 0.000000 1 2.500000 3.444000 35.128300 22.831250 @@ -12427,7 +12427,7 @@ Atoms 12411 2 0.000000 1 2.500000 5.740000 39.105088 22.831250 12412 2 0.000000 -1 2.500000 5.740000 39.105088 22.831250 12413 2 0.000000 1 2.500000 63.140000 37.779492 26.343750 -12414 2 0.000000 -1.000000 2.500000 63.140000 37.779492 26.343750 +12414 2 0.000000 -1 2.500000 63.140000 37.779492 26.343750 12415 2 0.000000 1 2.500000 1.148000 33.802704 26.343750 12416 2 0.000000 -1 2.500000 1.148000 33.802704 26.343750 12417 2 0.000000 1 2.500000 3.444000 35.128300 29.856250 @@ -12435,7 +12435,7 @@ Atoms 12419 2 0.000000 1 2.500000 5.740000 39.105088 29.856250 12420 2 0.000000 -1 2.500000 5.740000 39.105088 29.856250 12421 2 0.000000 1 2.500000 63.140000 37.779492 33.368750 -12422 2 0.000000 -1.000000 2.500000 63.140000 37.779492 33.368750 +12422 2 0.000000 -1 2.500000 63.140000 37.779492 33.368750 12423 2 0.000000 1 2.500000 1.148000 33.802704 33.368750 12424 2 0.000000 -1 2.500000 1.148000 33.802704 33.368750 12425 2 0.000000 1 2.500000 3.444000 35.128300 36.881250 @@ -12443,7 +12443,7 @@ Atoms 12427 2 0.000000 1 2.500000 5.740000 39.105088 36.881250 12428 2 0.000000 -1 2.500000 5.740000 39.105088 36.881250 12429 2 0.000000 1 2.500000 63.140000 37.779492 40.393750 -12430 2 0.000000 -1.000000 2.500000 63.140000 37.779492 40.393750 +12430 2 0.000000 -1 2.500000 63.140000 37.779492 40.393750 12431 2 0.000000 1 2.500000 1.148000 33.802704 40.393750 12432 2 0.000000 -1 2.500000 1.148000 33.802704 40.393750 12433 2 0.000000 1 2.500000 3.444000 35.128300 43.906250 @@ -12451,7 +12451,7 @@ Atoms 12435 2 0.000000 1 2.500000 5.740000 39.105088 43.906250 12436 2 0.000000 -1 2.500000 5.740000 39.105088 43.906250 12437 2 0.000000 1 2.500000 63.140000 37.779492 47.418750 -12438 2 0.000000 -1.000000 2.500000 63.140000 37.779492 47.418750 +12438 2 0.000000 -1 2.500000 63.140000 37.779492 47.418750 12439 2 0.000000 1 2.500000 1.148000 33.802704 47.418750 12440 2 0.000000 -1 2.500000 1.148000 33.802704 47.418750 12441 2 0.000000 1 2.500000 3.444000 35.128300 50.931250 @@ -12459,7 +12459,7 @@ Atoms 12443 2 0.000000 1 2.500000 5.740000 39.105088 50.931250 12444 2 0.000000 -1 2.500000 5.740000 39.105088 50.931250 12445 2 0.000000 1 2.500000 63.140000 37.779492 54.443750 -12446 2 0.000000 -1.000000 2.500000 63.140000 37.779492 54.443750 +12446 2 0.000000 -1 2.500000 63.140000 37.779492 54.443750 12447 2 0.000000 1 2.500000 1.148000 33.802704 54.443750 12448 2 0.000000 -1 2.500000 1.148000 33.802704 54.443750 12449 2 0.000000 1 2.500000 3.444000 35.128300 57.956250 @@ -12467,7 +12467,7 @@ Atoms 12451 2 0.000000 1 2.500000 5.740000 39.105088 57.956250 12452 2 0.000000 -1 2.500000 5.740000 39.105088 57.956250 12453 2 0.000000 1 2.500000 63.140000 37.779492 61.468750 -12454 2 0.000000 -1.000000 2.500000 63.140000 37.779492 61.468750 +12454 2 0.000000 -1 2.500000 63.140000 37.779492 61.468750 12455 2 0.000000 1 2.500000 1.148000 33.802704 61.468750 12456 2 0.000000 -1 2.500000 1.148000 33.802704 61.468750 12457 2 0.000000 1 2.500000 3.444000 43.081877 1.756250 @@ -12475,7 +12475,7 @@ Atoms 12459 2 0.000000 1 2.500000 5.740000 47.058666 1.756250 12460 2 0.000000 -1 2.500000 5.740000 47.058666 1.756250 12461 2 0.000000 1 2.500000 63.140000 45.733070 5.268750 -12462 2 0.000000 -1.000000 2.500000 63.140000 45.733070 5.268750 +12462 2 0.000000 -1 2.500000 63.140000 45.733070 5.268750 12463 2 0.000000 1 2.500000 1.148000 41.756281 5.268750 12464 2 0.000000 -1 2.500000 1.148000 41.756281 5.268750 12465 2 0.000000 1 2.500000 3.444000 43.081877 8.781250 @@ -12483,7 +12483,7 @@ Atoms 12467 2 0.000000 1 2.500000 5.740000 47.058666 8.781250 12468 2 0.000000 -1 2.500000 5.740000 47.058666 8.781250 12469 2 0.000000 1 2.500000 63.140000 45.733070 12.293750 -12470 2 0.000000 -1.000000 2.500000 63.140000 45.733070 12.293750 +12470 2 0.000000 -1 2.500000 63.140000 45.733070 12.293750 12471 2 0.000000 1 2.500000 1.148000 41.756281 12.293750 12472 2 0.000000 -1 2.500000 1.148000 41.756281 12.293750 12473 2 0.000000 1 2.500000 3.444000 43.081877 15.806250 @@ -12491,7 +12491,7 @@ Atoms 12475 2 0.000000 1 2.500000 5.740000 47.058666 15.806250 12476 2 0.000000 -1 2.500000 5.740000 47.058666 15.806250 12477 2 0.000000 1 2.500000 63.140000 45.733070 19.318750 -12478 2 0.000000 -1.000000 2.500000 63.140000 45.733070 19.318750 +12478 2 0.000000 -1 2.500000 63.140000 45.733070 19.318750 12479 2 0.000000 1 2.500000 1.148000 41.756281 19.318750 12480 2 0.000000 -1 2.500000 1.148000 41.756281 19.318750 12481 2 0.000000 1 2.500000 3.444000 43.081877 22.831250 @@ -12499,7 +12499,7 @@ Atoms 12483 2 0.000000 1 2.500000 5.740000 47.058666 22.831250 12484 2 0.000000 -1 2.500000 5.740000 47.058666 22.831250 12485 2 0.000000 1 2.500000 63.140000 45.733070 26.343750 -12486 2 0.000000 -1.000000 2.500000 63.140000 45.733070 26.343750 +12486 2 0.000000 -1 2.500000 63.140000 45.733070 26.343750 12487 2 0.000000 1 2.500000 1.148000 41.756281 26.343750 12488 2 0.000000 -1 2.500000 1.148000 41.756281 26.343750 12489 2 0.000000 1 2.500000 3.444000 43.081877 29.856250 @@ -12507,7 +12507,7 @@ Atoms 12491 2 0.000000 1 2.500000 5.740000 47.058666 29.856250 12492 2 0.000000 -1 2.500000 5.740000 47.058666 29.856250 12493 2 0.000000 1 2.500000 63.140000 45.733070 33.368750 -12494 2 0.000000 -1.000000 2.500000 63.140000 45.733070 33.368750 +12494 2 0.000000 -1 2.500000 63.140000 45.733070 33.368750 12495 2 0.000000 1 2.500000 1.148000 41.756281 33.368750 12496 2 0.000000 -1 2.500000 1.148000 41.756281 33.368750 12497 2 0.000000 1 2.500000 3.444000 43.081877 36.881250 @@ -12515,7 +12515,7 @@ Atoms 12499 2 0.000000 1 2.500000 5.740000 47.058666 36.881250 12500 2 0.000000 -1 2.500000 5.740000 47.058666 36.881250 12501 2 0.000000 1 2.500000 63.140000 45.733070 40.393750 -12502 2 0.000000 -1.000000 2.500000 63.140000 45.733070 40.393750 +12502 2 0.000000 -1 2.500000 63.140000 45.733070 40.393750 12503 2 0.000000 1 2.500000 1.148000 41.756281 40.393750 12504 2 0.000000 -1 2.500000 1.148000 41.756281 40.393750 12505 2 0.000000 1 2.500000 3.444000 43.081877 43.906250 @@ -12523,7 +12523,7 @@ Atoms 12507 2 0.000000 1 2.500000 5.740000 47.058666 43.906250 12508 2 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12524 2 0.000000 -1 2.500000 5.740000 47.058666 57.956250 12525 2 0.000000 1 2.500000 63.140000 45.733070 61.468750 -12526 2 0.000000 -1.000000 2.500000 63.140000 45.733070 61.468750 +12526 2 0.000000 -1 2.500000 63.140000 45.733070 61.468750 12527 2 0.000000 1 2.500000 1.148000 41.756281 61.468750 12528 2 0.000000 -1 2.500000 1.148000 41.756281 61.468750 12529 2 0.000000 1 2.500000 3.444000 51.035454 1.756250 @@ -12547,7 +12547,7 @@ Atoms 12531 2 0.000000 1 2.500000 5.740000 55.012243 1.756250 12532 2 0.000000 -1 2.500000 5.740000 55.012243 1.756250 12533 2 0.000000 1 2.500000 63.140000 53.686647 5.268750 -12534 2 0.000000 -1.000000 2.500000 63.140000 53.686647 5.268750 +12534 2 0.000000 -1 2.500000 63.140000 53.686647 5.268750 12535 2 0.000000 1 2.500000 1.148000 49.709858 5.268750 12536 2 0.000000 -1 2.500000 1.148000 49.709858 5.268750 12537 2 0.000000 1 2.500000 3.444000 51.035454 8.781250 @@ -12555,7 +12555,7 @@ Atoms 12539 2 0.000000 1 2.500000 5.740000 55.012243 8.781250 12540 2 0.000000 -1 2.500000 5.740000 55.012243 8.781250 12541 2 0.000000 1 2.500000 63.140000 53.686647 12.293750 -12542 2 0.000000 -1.000000 2.500000 63.140000 53.686647 12.293750 +12542 2 0.000000 -1 2.500000 63.140000 53.686647 12.293750 12543 2 0.000000 1 2.500000 1.148000 49.709858 12.293750 12544 2 0.000000 -1 2.500000 1.148000 49.709858 12.293750 12545 2 0.000000 1 2.500000 3.444000 51.035454 15.806250 @@ -12563,7 +12563,7 @@ Atoms 12547 2 0.000000 1 2.500000 5.740000 55.012243 15.806250 12548 2 0.000000 -1 2.500000 5.740000 55.012243 15.806250 12549 2 0.000000 1 2.500000 63.140000 53.686647 19.318750 -12550 2 0.000000 -1.000000 2.500000 63.140000 53.686647 19.318750 +12550 2 0.000000 -1 2.500000 63.140000 53.686647 19.318750 12551 2 0.000000 1 2.500000 1.148000 49.709858 19.318750 12552 2 0.000000 -1 2.500000 1.148000 49.709858 19.318750 12553 2 0.000000 1 2.500000 3.444000 51.035454 22.831250 @@ -12571,7 +12571,7 @@ Atoms 12555 2 0.000000 1 2.500000 5.740000 55.012243 22.831250 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36.881250 12572 2 0.000000 -1 2.500000 5.740000 55.012243 36.881250 12573 2 0.000000 1 2.500000 63.140000 53.686647 40.393750 -12574 2 0.000000 -1.000000 2.500000 63.140000 53.686647 40.393750 +12574 2 0.000000 -1 2.500000 63.140000 53.686647 40.393750 12575 2 0.000000 1 2.500000 1.148000 49.709858 40.393750 12576 2 0.000000 -1 2.500000 1.148000 49.709858 40.393750 12577 2 0.000000 1 2.500000 3.444000 51.035454 43.906250 @@ -12595,7 +12595,7 @@ Atoms 12579 2 0.000000 1 2.500000 5.740000 55.012243 43.906250 12580 2 0.000000 -1 2.500000 5.740000 55.012243 43.906250 12581 2 0.000000 1 2.500000 63.140000 53.686647 47.418750 -12582 2 0.000000 -1.000000 2.500000 63.140000 53.686647 47.418750 +12582 2 0.000000 -1 2.500000 63.140000 53.686647 47.418750 12583 2 0.000000 1 2.500000 1.148000 49.709858 47.418750 12584 2 0.000000 -1 2.500000 1.148000 49.709858 47.418750 12585 2 0.000000 1 2.500000 3.444000 51.035454 50.931250 @@ -12603,7 +12603,7 @@ Atoms 12587 2 0.000000 1 2.500000 5.740000 55.012243 50.931250 12588 2 0.000000 -1 2.500000 5.740000 55.012243 50.931250 12589 2 0.000000 1 2.500000 63.140000 53.686647 54.443750 -12590 2 0.000000 -1.000000 2.500000 63.140000 53.686647 54.443750 +12590 2 0.000000 -1 2.500000 63.140000 53.686647 54.443750 12591 2 0.000000 1 2.500000 1.148000 49.709858 54.443750 12592 2 0.000000 -1 2.500000 1.148000 49.709858 54.443750 12593 2 0.000000 1 2.500000 3.444000 51.035454 57.956250 @@ -12611,7 +12611,7 @@ Atoms 12595 2 0.000000 1 2.500000 5.740000 55.012243 57.956250 12596 2 0.000000 -1 2.500000 5.740000 55.012243 57.956250 12597 2 0.000000 1 2.500000 63.140000 53.686647 61.468750 -12598 2 0.000000 -1.000000 2.500000 63.140000 53.686647 61.468750 +12598 2 0.000000 -1 2.500000 63.140000 53.686647 61.468750 12599 2 0.000000 1 2.500000 1.148000 49.709858 61.468750 12600 2 0.000000 -1 2.500000 1.148000 49.709858 61.468750 12601 2 0.000000 1 2.500000 3.444000 58.989032 1.756250 @@ -12619,7 +12619,7 @@ Atoms 12603 2 0.000000 1 2.500000 5.740000 62.965820 1.756250 12604 2 0.000000 -1 2.500000 5.740000 62.965820 1.756250 12605 2 0.000000 1 2.500000 63.140000 61.640224 5.268750 -12606 2 0.000000 -1.000000 2.500000 63.140000 61.640224 5.268750 +12606 2 0.000000 -1 2.500000 63.140000 61.640224 5.268750 12607 2 0.000000 1 2.500000 1.148000 57.663435 5.268750 12608 2 0.000000 -1 2.500000 1.148000 57.663435 5.268750 12609 2 0.000000 1 2.500000 3.444000 58.989032 8.781250 @@ -12627,7 +12627,7 @@ Atoms 12611 2 0.000000 1 2.500000 5.740000 62.965820 8.781250 12612 2 0.000000 -1 2.500000 5.740000 62.965820 8.781250 12613 2 0.000000 1 2.500000 63.140000 61.640224 12.293750 -12614 2 0.000000 -1.000000 2.500000 63.140000 61.640224 12.293750 +12614 2 0.000000 -1 2.500000 63.140000 61.640224 12.293750 12615 2 0.000000 1 2.500000 1.148000 57.663435 12.293750 12616 2 0.000000 -1 2.500000 1.148000 57.663435 12.293750 12617 2 0.000000 1 2.500000 3.444000 58.989032 15.806250 @@ -12635,7 +12635,7 @@ Atoms 12619 2 0.000000 1 2.500000 5.740000 62.965820 15.806250 12620 2 0.000000 -1 2.500000 5.740000 62.965820 15.806250 12621 2 0.000000 1 2.500000 63.140000 61.640224 19.318750 -12622 2 0.000000 -1.000000 2.500000 63.140000 61.640224 19.318750 +12622 2 0.000000 -1 2.500000 63.140000 61.640224 19.318750 12623 2 0.000000 1 2.500000 1.148000 57.663435 19.318750 12624 2 0.000000 -1 2.500000 1.148000 57.663435 19.318750 12625 2 0.000000 1 2.500000 3.444000 58.989032 22.831250 @@ -12643,7 +12643,7 @@ Atoms 12627 2 0.000000 1 2.500000 5.740000 62.965820 22.831250 12628 2 0.000000 -1 2.500000 5.740000 62.965820 22.831250 12629 2 0.000000 1 2.500000 63.140000 61.640224 26.343750 -12630 2 0.000000 -1.000000 2.500000 63.140000 61.640224 26.343750 +12630 2 0.000000 -1 2.500000 63.140000 61.640224 26.343750 12631 2 0.000000 1 2.500000 1.148000 57.663435 26.343750 12632 2 0.000000 -1 2.500000 1.148000 57.663435 26.343750 12633 2 0.000000 1 2.500000 3.444000 58.989032 29.856250 @@ -12651,7 +12651,7 @@ Atoms 12635 2 0.000000 1 2.500000 5.740000 62.965820 29.856250 12636 2 0.000000 -1 2.500000 5.740000 62.965820 29.856250 12637 2 0.000000 1 2.500000 63.140000 61.640224 33.368750 -12638 2 0.000000 -1.000000 2.500000 63.140000 61.640224 33.368750 +12638 2 0.000000 -1 2.500000 63.140000 61.640224 33.368750 12639 2 0.000000 1 2.500000 1.148000 57.663435 33.368750 12640 2 0.000000 -1 2.500000 1.148000 57.663435 33.368750 12641 2 0.000000 1 2.500000 3.444000 58.989032 36.881250 @@ -12659,7 +12659,7 @@ Atoms 12643 2 0.000000 1 2.500000 5.740000 62.965820 36.881250 12644 2 0.000000 -1 2.500000 5.740000 62.965820 36.881250 12645 2 0.000000 1 2.500000 63.140000 61.640224 40.393750 -12646 2 0.000000 -1.000000 2.500000 63.140000 61.640224 40.393750 +12646 2 0.000000 -1 2.500000 63.140000 61.640224 40.393750 12647 2 0.000000 1 2.500000 1.148000 57.663435 40.393750 12648 2 0.000000 -1 2.500000 1.148000 57.663435 40.393750 12649 2 0.000000 1 2.500000 3.444000 58.989032 43.906250 @@ -12667,7 +12667,7 @@ Atoms 12651 2 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12667 2 0.000000 1 2.500000 5.740000 62.965820 57.956250 12668 2 0.000000 -1 2.500000 5.740000 62.965820 57.956250 12669 2 0.000000 1 2.500000 63.140000 61.640224 61.468750 -12670 2 0.000000 -1.000000 2.500000 63.140000 61.640224 61.468750 +12670 2 0.000000 -1 2.500000 63.140000 61.640224 61.468750 12671 2 0.000000 1 2.500000 1.148000 57.663435 61.468750 12672 2 0.000000 -1 2.500000 1.148000 57.663435 61.468750 12673 2 0.000000 1 2.500000 8.036000 3.313991 1.756250 @@ -12691,7 +12691,7 @@ Atoms 12675 2 0.000000 1 2.500000 10.332000 7.290779 1.756250 12676 2 0.000000 -1 2.500000 10.332000 7.290779 1.756250 12677 2 0.000000 1 2.500000 3.444000 5.965183 5.268750 -12678 2 0.000000 -1.000000 2.500000 3.444000 5.965183 5.268750 +12678 2 0.000000 -1 2.500000 3.444000 5.965183 5.268750 12679 2 0.000000 1 2.500000 5.740000 1.988394 5.268750 12680 2 0.000000 -1 2.500000 5.740000 1.988394 5.268750 12681 2 0.000000 1 2.500000 8.036000 3.313991 8.781250 @@ -12699,7 +12699,7 @@ Atoms 12683 2 0.000000 1 2.500000 10.332000 7.290779 8.781250 12684 2 0.000000 -1 2.500000 10.332000 7.290779 8.781250 12685 2 0.000000 1 2.500000 3.444000 5.965183 12.293750 -12686 2 0.000000 -1.000000 2.500000 3.444000 5.965183 12.293750 +12686 2 0.000000 -1 2.500000 3.444000 5.965183 12.293750 12687 2 0.000000 1 2.500000 5.740000 1.988394 12.293750 12688 2 0.000000 -1 2.500000 5.740000 1.988394 12.293750 12689 2 0.000000 1 2.500000 8.036000 3.313991 15.806250 @@ -12707,7 +12707,7 @@ Atoms 12691 2 0.000000 1 2.500000 10.332000 7.290779 15.806250 12692 2 0.000000 -1 2.500000 10.332000 7.290779 15.806250 12693 2 0.000000 1 2.500000 3.444000 5.965183 19.318750 -12694 2 0.000000 -1.000000 2.500000 3.444000 5.965183 19.318750 +12694 2 0.000000 -1 2.500000 3.444000 5.965183 19.318750 12695 2 0.000000 1 2.500000 5.740000 1.988394 19.318750 12696 2 0.000000 -1 2.500000 5.740000 1.988394 19.318750 12697 2 0.000000 1 2.500000 8.036000 3.313991 22.831250 @@ -12715,7 +12715,7 @@ Atoms 12699 2 0.000000 1 2.500000 10.332000 7.290779 22.831250 12700 2 0.000000 -1 2.500000 10.332000 7.290779 22.831250 12701 2 0.000000 1 2.500000 3.444000 5.965183 26.343750 -12702 2 0.000000 -1.000000 2.500000 3.444000 5.965183 26.343750 +12702 2 0.000000 -1 2.500000 3.444000 5.965183 26.343750 12703 2 0.000000 1 2.500000 5.740000 1.988394 26.343750 12704 2 0.000000 -1 2.500000 5.740000 1.988394 26.343750 12705 2 0.000000 1 2.500000 8.036000 3.313991 29.856250 @@ -12723,7 +12723,7 @@ Atoms 12707 2 0.000000 1 2.500000 10.332000 7.290779 29.856250 12708 2 0.000000 -1 2.500000 10.332000 7.290779 29.856250 12709 2 0.000000 1 2.500000 3.444000 5.965183 33.368750 -12710 2 0.000000 -1.000000 2.500000 3.444000 5.965183 33.368750 +12710 2 0.000000 -1 2.500000 3.444000 5.965183 33.368750 12711 2 0.000000 1 2.500000 5.740000 1.988394 33.368750 12712 2 0.000000 -1 2.500000 5.740000 1.988394 33.368750 12713 2 0.000000 1 2.500000 8.036000 3.313991 36.881250 @@ -12731,7 +12731,7 @@ Atoms 12715 2 0.000000 1 2.500000 10.332000 7.290779 36.881250 12716 2 0.000000 -1 2.500000 10.332000 7.290779 36.881250 12717 2 0.000000 1 2.500000 3.444000 5.965183 40.393750 -12718 2 0.000000 -1.000000 2.500000 3.444000 5.965183 40.393750 +12718 2 0.000000 -1 2.500000 3.444000 5.965183 40.393750 12719 2 0.000000 1 2.500000 5.740000 1.988394 40.393750 12720 2 0.000000 -1 2.500000 5.740000 1.988394 40.393750 12721 2 0.000000 1 2.500000 8.036000 3.313991 43.906250 @@ -12739,7 +12739,7 @@ Atoms 12723 2 0.000000 1 2.500000 10.332000 7.290779 43.906250 12724 2 0.000000 -1 2.500000 10.332000 7.290779 43.906250 12725 2 0.000000 1 2.500000 3.444000 5.965183 47.418750 -12726 2 0.000000 -1.000000 2.500000 3.444000 5.965183 47.418750 +12726 2 0.000000 -1 2.500000 3.444000 5.965183 47.418750 12727 2 0.000000 1 2.500000 5.740000 1.988394 47.418750 12728 2 0.000000 -1 2.500000 5.740000 1.988394 47.418750 12729 2 0.000000 1 2.500000 8.036000 3.313991 50.931250 @@ -12747,7 +12747,7 @@ Atoms 12731 2 0.000000 1 2.500000 10.332000 7.290779 50.931250 12732 2 0.000000 -1 2.500000 10.332000 7.290779 50.931250 12733 2 0.000000 1 2.500000 3.444000 5.965183 54.443750 -12734 2 0.000000 -1.000000 2.500000 3.444000 5.965183 54.443750 +12734 2 0.000000 -1 2.500000 3.444000 5.965183 54.443750 12735 2 0.000000 1 2.500000 5.740000 1.988394 54.443750 12736 2 0.000000 -1 2.500000 5.740000 1.988394 54.443750 12737 2 0.000000 1 2.500000 8.036000 3.313991 57.956250 @@ -12755,7 +12755,7 @@ Atoms 12739 2 0.000000 1 2.500000 10.332000 7.290779 57.956250 12740 2 0.000000 -1 2.500000 10.332000 7.290779 57.956250 12741 2 0.000000 1 2.500000 3.444000 5.965183 61.468750 -12742 2 0.000000 -1.000000 2.500000 3.444000 5.965183 61.468750 +12742 2 0.000000 -1 2.500000 3.444000 5.965183 61.468750 12743 2 0.000000 1 2.500000 5.740000 1.988394 61.468750 12744 2 0.000000 -1 2.500000 5.740000 1.988394 61.468750 12745 2 0.000000 1 2.500000 8.036000 11.267568 1.756250 @@ -12763,7 +12763,7 @@ Atoms 12747 2 0.000000 1 2.500000 10.332000 15.244357 1.756250 12748 2 0.000000 -1 2.500000 10.332000 15.244357 1.756250 12749 2 0.000000 1 2.500000 3.444000 13.918760 5.268750 -12750 2 0.000000 -1.000000 2.500000 3.444000 13.918760 5.268750 +12750 2 0.000000 -1 2.500000 3.444000 13.918760 5.268750 12751 2 0.000000 1 2.500000 5.740000 9.941972 5.268750 12752 2 0.000000 -1 2.500000 5.740000 9.941972 5.268750 12753 2 0.000000 1 2.500000 8.036000 11.267568 8.781250 @@ -12771,7 +12771,7 @@ Atoms 12755 2 0.000000 1 2.500000 10.332000 15.244357 8.781250 12756 2 0.000000 -1 2.500000 10.332000 15.244357 8.781250 12757 2 0.000000 1 2.500000 3.444000 13.918760 12.293750 -12758 2 0.000000 -1.000000 2.500000 3.444000 13.918760 12.293750 +12758 2 0.000000 -1 2.500000 3.444000 13.918760 12.293750 12759 2 0.000000 1 2.500000 5.740000 9.941972 12.293750 12760 2 0.000000 -1 2.500000 5.740000 9.941972 12.293750 12761 2 0.000000 1 2.500000 8.036000 11.267568 15.806250 @@ -12779,7 +12779,7 @@ Atoms 12763 2 0.000000 1 2.500000 10.332000 15.244357 15.806250 12764 2 0.000000 -1 2.500000 10.332000 15.244357 15.806250 12765 2 0.000000 1 2.500000 3.444000 13.918760 19.318750 -12766 2 0.000000 -1.000000 2.500000 3.444000 13.918760 19.318750 +12766 2 0.000000 -1 2.500000 3.444000 13.918760 19.318750 12767 2 0.000000 1 2.500000 5.740000 9.941972 19.318750 12768 2 0.000000 -1 2.500000 5.740000 9.941972 19.318750 12769 2 0.000000 1 2.500000 8.036000 11.267568 22.831250 @@ -12787,7 +12787,7 @@ Atoms 12771 2 0.000000 1 2.500000 10.332000 15.244357 22.831250 12772 2 0.000000 -1 2.500000 10.332000 15.244357 22.831250 12773 2 0.000000 1 2.500000 3.444000 13.918760 26.343750 -12774 2 0.000000 -1.000000 2.500000 3.444000 13.918760 26.343750 +12774 2 0.000000 -1 2.500000 3.444000 13.918760 26.343750 12775 2 0.000000 1 2.500000 5.740000 9.941972 26.343750 12776 2 0.000000 -1 2.500000 5.740000 9.941972 26.343750 12777 2 0.000000 1 2.500000 8.036000 11.267568 29.856250 @@ -12795,7 +12795,7 @@ Atoms 12779 2 0.000000 1 2.500000 10.332000 15.244357 29.856250 12780 2 0.000000 -1 2.500000 10.332000 15.244357 29.856250 12781 2 0.000000 1 2.500000 3.444000 13.918760 33.368750 -12782 2 0.000000 -1.000000 2.500000 3.444000 13.918760 33.368750 +12782 2 0.000000 -1 2.500000 3.444000 13.918760 33.368750 12783 2 0.000000 1 2.500000 5.740000 9.941972 33.368750 12784 2 0.000000 -1 2.500000 5.740000 9.941972 33.368750 12785 2 0.000000 1 2.500000 8.036000 11.267568 36.881250 @@ -12803,7 +12803,7 @@ Atoms 12787 2 0.000000 1 2.500000 10.332000 15.244357 36.881250 12788 2 0.000000 -1 2.500000 10.332000 15.244357 36.881250 12789 2 0.000000 1 2.500000 3.444000 13.918760 40.393750 -12790 2 0.000000 -1.000000 2.500000 3.444000 13.918760 40.393750 +12790 2 0.000000 -1 2.500000 3.444000 13.918760 40.393750 12791 2 0.000000 1 2.500000 5.740000 9.941972 40.393750 12792 2 0.000000 -1 2.500000 5.740000 9.941972 40.393750 12793 2 0.000000 1 2.500000 8.036000 11.267568 43.906250 @@ -12811,7 +12811,7 @@ Atoms 12795 2 0.000000 1 2.500000 10.332000 15.244357 43.906250 12796 2 0.000000 -1 2.500000 10.332000 15.244357 43.906250 12797 2 0.000000 1 2.500000 3.444000 13.918760 47.418750 -12798 2 0.000000 -1.000000 2.500000 3.444000 13.918760 47.418750 +12798 2 0.000000 -1 2.500000 3.444000 13.918760 47.418750 12799 2 0.000000 1 2.500000 5.740000 9.941972 47.418750 12800 2 0.000000 -1 2.500000 5.740000 9.941972 47.418750 12801 2 0.000000 1 2.500000 8.036000 11.267568 50.931250 @@ -12819,7 +12819,7 @@ Atoms 12803 2 0.000000 1 2.500000 10.332000 15.244357 50.931250 12804 2 0.000000 -1 2.500000 10.332000 15.244357 50.931250 12805 2 0.000000 1 2.500000 3.444000 13.918760 54.443750 -12806 2 0.000000 -1.000000 2.500000 3.444000 13.918760 54.443750 +12806 2 0.000000 -1 2.500000 3.444000 13.918760 54.443750 12807 2 0.000000 1 2.500000 5.740000 9.941972 54.443750 12808 2 0.000000 -1 2.500000 5.740000 9.941972 54.443750 12809 2 0.000000 1 2.500000 8.036000 11.267568 57.956250 @@ -12827,7 +12827,7 @@ Atoms 12811 2 0.000000 1 2.500000 10.332000 15.244357 57.956250 12812 2 0.000000 -1 2.500000 10.332000 15.244357 57.956250 12813 2 0.000000 1 2.500000 3.444000 13.918760 61.468750 -12814 2 0.000000 -1.000000 2.500000 3.444000 13.918760 61.468750 +12814 2 0.000000 -1 2.500000 3.444000 13.918760 61.468750 12815 2 0.000000 1 2.500000 5.740000 9.941972 61.468750 12816 2 0.000000 -1 2.500000 5.740000 9.941972 61.468750 12817 2 0.000000 1 2.500000 8.036000 19.221145 1.756250 @@ -12835,7 +12835,7 @@ Atoms 12819 2 0.000000 1 2.500000 10.332000 23.197934 1.756250 12820 2 0.000000 -1 2.500000 10.332000 23.197934 1.756250 12821 2 0.000000 1 2.500000 3.444000 21.872338 5.268750 -12822 2 0.000000 -1.000000 2.500000 3.444000 21.872338 5.268750 +12822 2 0.000000 -1 2.500000 3.444000 21.872338 5.268750 12823 2 0.000000 1 2.500000 5.740000 17.895549 5.268750 12824 2 0.000000 -1 2.500000 5.740000 17.895549 5.268750 12825 2 0.000000 1 2.500000 8.036000 19.221145 8.781250 @@ -12843,7 +12843,7 @@ Atoms 12827 2 0.000000 1 2.500000 10.332000 23.197934 8.781250 12828 2 0.000000 -1 2.500000 10.332000 23.197934 8.781250 12829 2 0.000000 1 2.500000 3.444000 21.872338 12.293750 -12830 2 0.000000 -1.000000 2.500000 3.444000 21.872338 12.293750 +12830 2 0.000000 -1 2.500000 3.444000 21.872338 12.293750 12831 2 0.000000 1 2.500000 5.740000 17.895549 12.293750 12832 2 0.000000 -1 2.500000 5.740000 17.895549 12.293750 12833 2 0.000000 1 2.500000 8.036000 19.221145 15.806250 @@ -12851,7 +12851,7 @@ Atoms 12835 2 0.000000 1 2.500000 10.332000 23.197934 15.806250 12836 2 0.000000 -1 2.500000 10.332000 23.197934 15.806250 12837 2 0.000000 1 2.500000 3.444000 21.872338 19.318750 -12838 2 0.000000 -1.000000 2.500000 3.444000 21.872338 19.318750 +12838 2 0.000000 -1 2.500000 3.444000 21.872338 19.318750 12839 2 0.000000 1 2.500000 5.740000 17.895549 19.318750 12840 2 0.000000 -1 2.500000 5.740000 17.895549 19.318750 12841 2 0.000000 1 2.500000 8.036000 19.221145 22.831250 @@ -12859,7 +12859,7 @@ Atoms 12843 2 0.000000 1 2.500000 10.332000 23.197934 22.831250 12844 2 0.000000 -1 2.500000 10.332000 23.197934 22.831250 12845 2 0.000000 1 2.500000 3.444000 21.872338 26.343750 -12846 2 0.000000 -1.000000 2.500000 3.444000 21.872338 26.343750 +12846 2 0.000000 -1 2.500000 3.444000 21.872338 26.343750 12847 2 0.000000 1 2.500000 5.740000 17.895549 26.343750 12848 2 0.000000 -1 2.500000 5.740000 17.895549 26.343750 12849 2 0.000000 1 2.500000 8.036000 19.221145 29.856250 @@ -12867,7 +12867,7 @@ Atoms 12851 2 0.000000 1 2.500000 10.332000 23.197934 29.856250 12852 2 0.000000 -1 2.500000 10.332000 23.197934 29.856250 12853 2 0.000000 1 2.500000 3.444000 21.872338 33.368750 -12854 2 0.000000 -1.000000 2.500000 3.444000 21.872338 33.368750 +12854 2 0.000000 -1 2.500000 3.444000 21.872338 33.368750 12855 2 0.000000 1 2.500000 5.740000 17.895549 33.368750 12856 2 0.000000 -1 2.500000 5.740000 17.895549 33.368750 12857 2 0.000000 1 2.500000 8.036000 19.221145 36.881250 @@ -12875,7 +12875,7 @@ Atoms 12859 2 0.000000 1 2.500000 10.332000 23.197934 36.881250 12860 2 0.000000 -1 2.500000 10.332000 23.197934 36.881250 12861 2 0.000000 1 2.500000 3.444000 21.872338 40.393750 -12862 2 0.000000 -1.000000 2.500000 3.444000 21.872338 40.393750 +12862 2 0.000000 -1 2.500000 3.444000 21.872338 40.393750 12863 2 0.000000 1 2.500000 5.740000 17.895549 40.393750 12864 2 0.000000 -1 2.500000 5.740000 17.895549 40.393750 12865 2 0.000000 1 2.500000 8.036000 19.221145 43.906250 @@ -12883,7 +12883,7 @@ Atoms 12867 2 0.000000 1 2.500000 10.332000 23.197934 43.906250 12868 2 0.000000 -1 2.500000 10.332000 23.197934 43.906250 12869 2 0.000000 1 2.500000 3.444000 21.872338 47.418750 -12870 2 0.000000 -1.000000 2.500000 3.444000 21.872338 47.418750 +12870 2 0.000000 -1 2.500000 3.444000 21.872338 47.418750 12871 2 0.000000 1 2.500000 5.740000 17.895549 47.418750 12872 2 0.000000 -1 2.500000 5.740000 17.895549 47.418750 12873 2 0.000000 1 2.500000 8.036000 19.221145 50.931250 @@ -12891,7 +12891,7 @@ Atoms 12875 2 0.000000 1 2.500000 10.332000 23.197934 50.931250 12876 2 0.000000 -1 2.500000 10.332000 23.197934 50.931250 12877 2 0.000000 1 2.500000 3.444000 21.872338 54.443750 -12878 2 0.000000 -1.000000 2.500000 3.444000 21.872338 54.443750 +12878 2 0.000000 -1 2.500000 3.444000 21.872338 54.443750 12879 2 0.000000 1 2.500000 5.740000 17.895549 54.443750 12880 2 0.000000 -1 2.500000 5.740000 17.895549 54.443750 12881 2 0.000000 1 2.500000 8.036000 19.221145 57.956250 @@ -12899,7 +12899,7 @@ Atoms 12883 2 0.000000 1 2.500000 10.332000 23.197934 57.956250 12884 2 0.000000 -1 2.500000 10.332000 23.197934 57.956250 12885 2 0.000000 1 2.500000 3.444000 21.872338 61.468750 -12886 2 0.000000 -1.000000 2.500000 3.444000 21.872338 61.468750 +12886 2 0.000000 -1 2.500000 3.444000 21.872338 61.468750 12887 2 0.000000 1 2.500000 5.740000 17.895549 61.468750 12888 2 0.000000 -1 2.500000 5.740000 17.895549 61.468750 12889 2 0.000000 1 2.500000 8.036000 27.174722 1.756250 @@ -12907,7 +12907,7 @@ Atoms 12891 2 0.000000 1 2.500000 10.332000 31.151511 1.756250 12892 2 0.000000 -1 2.500000 10.332000 31.151511 1.756250 12893 2 0.000000 1 2.500000 3.444000 29.825915 5.268750 -12894 2 0.000000 -1.000000 2.500000 3.444000 29.825915 5.268750 +12894 2 0.000000 -1 2.500000 3.444000 29.825915 5.268750 12895 2 0.000000 1 2.500000 5.740000 25.849126 5.268750 12896 2 0.000000 -1 2.500000 5.740000 25.849126 5.268750 12897 2 0.000000 1 2.500000 8.036000 27.174722 8.781250 @@ -12915,7 +12915,7 @@ Atoms 12899 2 0.000000 1 2.500000 10.332000 31.151511 8.781250 12900 2 0.000000 -1 2.500000 10.332000 31.151511 8.781250 12901 2 0.000000 1 2.500000 3.444000 29.825915 12.293750 -12902 2 0.000000 -1.000000 2.500000 3.444000 29.825915 12.293750 +12902 2 0.000000 -1 2.500000 3.444000 29.825915 12.293750 12903 2 0.000000 1 2.500000 5.740000 25.849126 12.293750 12904 2 0.000000 -1 2.500000 5.740000 25.849126 12.293750 12905 2 0.000000 1 2.500000 8.036000 27.174722 15.806250 @@ -12923,7 +12923,7 @@ Atoms 12907 2 0.000000 1 2.500000 10.332000 31.151511 15.806250 12908 2 0.000000 -1 2.500000 10.332000 31.151511 15.806250 12909 2 0.000000 1 2.500000 3.444000 29.825915 19.318750 -12910 2 0.000000 -1.000000 2.500000 3.444000 29.825915 19.318750 +12910 2 0.000000 -1 2.500000 3.444000 29.825915 19.318750 12911 2 0.000000 1 2.500000 5.740000 25.849126 19.318750 12912 2 0.000000 -1 2.500000 5.740000 25.849126 19.318750 12913 2 0.000000 1 2.500000 8.036000 27.174722 22.831250 @@ -12931,7 +12931,7 @@ Atoms 12915 2 0.000000 1 2.500000 10.332000 31.151511 22.831250 12916 2 0.000000 -1 2.500000 10.332000 31.151511 22.831250 12917 2 0.000000 1 2.500000 3.444000 29.825915 26.343750 -12918 2 0.000000 -1.000000 2.500000 3.444000 29.825915 26.343750 +12918 2 0.000000 -1 2.500000 3.444000 29.825915 26.343750 12919 2 0.000000 1 2.500000 5.740000 25.849126 26.343750 12920 2 0.000000 -1 2.500000 5.740000 25.849126 26.343750 12921 2 0.000000 1 2.500000 8.036000 27.174722 29.856250 @@ -12939,7 +12939,7 @@ Atoms 12923 2 0.000000 1 2.500000 10.332000 31.151511 29.856250 12924 2 0.000000 -1 2.500000 10.332000 31.151511 29.856250 12925 2 0.000000 1 2.500000 3.444000 29.825915 33.368750 -12926 2 0.000000 -1.000000 2.500000 3.444000 29.825915 33.368750 +12926 2 0.000000 -1 2.500000 3.444000 29.825915 33.368750 12927 2 0.000000 1 2.500000 5.740000 25.849126 33.368750 12928 2 0.000000 -1 2.500000 5.740000 25.849126 33.368750 12929 2 0.000000 1 2.500000 8.036000 27.174722 36.881250 @@ -12947,7 +12947,7 @@ Atoms 12931 2 0.000000 1 2.500000 10.332000 31.151511 36.881250 12932 2 0.000000 -1 2.500000 10.332000 31.151511 36.881250 12933 2 0.000000 1 2.500000 3.444000 29.825915 40.393750 -12934 2 0.000000 -1.000000 2.500000 3.444000 29.825915 40.393750 +12934 2 0.000000 -1 2.500000 3.444000 29.825915 40.393750 12935 2 0.000000 1 2.500000 5.740000 25.849126 40.393750 12936 2 0.000000 -1 2.500000 5.740000 25.849126 40.393750 12937 2 0.000000 1 2.500000 8.036000 27.174722 43.906250 @@ -12955,7 +12955,7 @@ Atoms 12939 2 0.000000 1 2.500000 10.332000 31.151511 43.906250 12940 2 0.000000 -1 2.500000 10.332000 31.151511 43.906250 12941 2 0.000000 1 2.500000 3.444000 29.825915 47.418750 -12942 2 0.000000 -1.000000 2.500000 3.444000 29.825915 47.418750 +12942 2 0.000000 -1 2.500000 3.444000 29.825915 47.418750 12943 2 0.000000 1 2.500000 5.740000 25.849126 47.418750 12944 2 0.000000 -1 2.500000 5.740000 25.849126 47.418750 12945 2 0.000000 1 2.500000 8.036000 27.174722 50.931250 @@ -12963,7 +12963,7 @@ Atoms 12947 2 0.000000 1 2.500000 10.332000 31.151511 50.931250 12948 2 0.000000 -1 2.500000 10.332000 31.151511 50.931250 12949 2 0.000000 1 2.500000 3.444000 29.825915 54.443750 -12950 2 0.000000 -1.000000 2.500000 3.444000 29.825915 54.443750 +12950 2 0.000000 -1 2.500000 3.444000 29.825915 54.443750 12951 2 0.000000 1 2.500000 5.740000 25.849126 54.443750 12952 2 0.000000 -1 2.500000 5.740000 25.849126 54.443750 12953 2 0.000000 1 2.500000 8.036000 27.174722 57.956250 @@ -12971,7 +12971,7 @@ Atoms 12955 2 0.000000 1 2.500000 10.332000 31.151511 57.956250 12956 2 0.000000 -1 2.500000 10.332000 31.151511 57.956250 12957 2 0.000000 1 2.500000 3.444000 29.825915 61.468750 -12958 2 0.000000 -1.000000 2.500000 3.444000 29.825915 61.468750 +12958 2 0.000000 -1 2.500000 3.444000 29.825915 61.468750 12959 2 0.000000 1 2.500000 5.740000 25.849126 61.468750 12960 2 0.000000 -1 2.500000 5.740000 25.849126 61.468750 12961 2 0.000000 1 2.500000 8.036000 35.128300 1.756250 @@ -12979,7 +12979,7 @@ Atoms 12963 2 0.000000 1 2.500000 10.332000 39.105088 1.756250 12964 2 0.000000 -1 2.500000 10.332000 39.105088 1.756250 12965 2 0.000000 1 2.500000 3.444000 37.779492 5.268750 -12966 2 0.000000 -1.000000 2.500000 3.444000 37.779492 5.268750 +12966 2 0.000000 -1 2.500000 3.444000 37.779492 5.268750 12967 2 0.000000 1 2.500000 5.740000 33.802704 5.268750 12968 2 0.000000 -1 2.500000 5.740000 33.802704 5.268750 12969 2 0.000000 1 2.500000 8.036000 35.128300 8.781250 @@ -12987,7 +12987,7 @@ Atoms 12971 2 0.000000 1 2.500000 10.332000 39.105088 8.781250 12972 2 0.000000 -1 2.500000 10.332000 39.105088 8.781250 12973 2 0.000000 1 2.500000 3.444000 37.779492 12.293750 -12974 2 0.000000 -1.000000 2.500000 3.444000 37.779492 12.293750 +12974 2 0.000000 -1 2.500000 3.444000 37.779492 12.293750 12975 2 0.000000 1 2.500000 5.740000 33.802704 12.293750 12976 2 0.000000 -1 2.500000 5.740000 33.802704 12.293750 12977 2 0.000000 1 2.500000 8.036000 35.128300 15.806250 @@ -12995,7 +12995,7 @@ Atoms 12979 2 0.000000 1 2.500000 10.332000 39.105088 15.806250 12980 2 0.000000 -1 2.500000 10.332000 39.105088 15.806250 12981 2 0.000000 1 2.500000 3.444000 37.779492 19.318750 -12982 2 0.000000 -1.000000 2.500000 3.444000 37.779492 19.318750 +12982 2 0.000000 -1 2.500000 3.444000 37.779492 19.318750 12983 2 0.000000 1 2.500000 5.740000 33.802704 19.318750 12984 2 0.000000 -1 2.500000 5.740000 33.802704 19.318750 12985 2 0.000000 1 2.500000 8.036000 35.128300 22.831250 @@ -13003,7 +13003,7 @@ Atoms 12987 2 0.000000 1 2.500000 10.332000 39.105088 22.831250 12988 2 0.000000 -1 2.500000 10.332000 39.105088 22.831250 12989 2 0.000000 1 2.500000 3.444000 37.779492 26.343750 -12990 2 0.000000 -1.000000 2.500000 3.444000 37.779492 26.343750 +12990 2 0.000000 -1 2.500000 3.444000 37.779492 26.343750 12991 2 0.000000 1 2.500000 5.740000 33.802704 26.343750 12992 2 0.000000 -1 2.500000 5.740000 33.802704 26.343750 12993 2 0.000000 1 2.500000 8.036000 35.128300 29.856250 @@ -13011,7 +13011,7 @@ Atoms 12995 2 0.000000 1 2.500000 10.332000 39.105088 29.856250 12996 2 0.000000 -1 2.500000 10.332000 39.105088 29.856250 12997 2 0.000000 1 2.500000 3.444000 37.779492 33.368750 -12998 2 0.000000 -1.000000 2.500000 3.444000 37.779492 33.368750 +12998 2 0.000000 -1 2.500000 3.444000 37.779492 33.368750 12999 2 0.000000 1 2.500000 5.740000 33.802704 33.368750 13000 2 0.000000 -1 2.500000 5.740000 33.802704 33.368750 13001 2 0.000000 1 2.500000 8.036000 35.128300 36.881250 @@ -13019,7 +13019,7 @@ Atoms 13003 2 0.000000 1 2.500000 10.332000 39.105088 36.881250 13004 2 0.000000 -1 2.500000 10.332000 39.105088 36.881250 13005 2 0.000000 1 2.500000 3.444000 37.779492 40.393750 -13006 2 0.000000 -1.000000 2.500000 3.444000 37.779492 40.393750 +13006 2 0.000000 -1 2.500000 3.444000 37.779492 40.393750 13007 2 0.000000 1 2.500000 5.740000 33.802704 40.393750 13008 2 0.000000 -1 2.500000 5.740000 33.802704 40.393750 13009 2 0.000000 1 2.500000 8.036000 35.128300 43.906250 @@ -13027,7 +13027,7 @@ Atoms 13011 2 0.000000 1 2.500000 10.332000 39.105088 43.906250 13012 2 0.000000 -1 2.500000 10.332000 39.105088 43.906250 13013 2 0.000000 1 2.500000 3.444000 37.779492 47.418750 -13014 2 0.000000 -1.000000 2.500000 3.444000 37.779492 47.418750 +13014 2 0.000000 -1 2.500000 3.444000 37.779492 47.418750 13015 2 0.000000 1 2.500000 5.740000 33.802704 47.418750 13016 2 0.000000 -1 2.500000 5.740000 33.802704 47.418750 13017 2 0.000000 1 2.500000 8.036000 35.128300 50.931250 @@ -13035,7 +13035,7 @@ Atoms 13019 2 0.000000 1 2.500000 10.332000 39.105088 50.931250 13020 2 0.000000 -1 2.500000 10.332000 39.105088 50.931250 13021 2 0.000000 1 2.500000 3.444000 37.779492 54.443750 -13022 2 0.000000 -1.000000 2.500000 3.444000 37.779492 54.443750 +13022 2 0.000000 -1 2.500000 3.444000 37.779492 54.443750 13023 2 0.000000 1 2.500000 5.740000 33.802704 54.443750 13024 2 0.000000 -1 2.500000 5.740000 33.802704 54.443750 13025 2 0.000000 1 2.500000 8.036000 35.128300 57.956250 @@ -13043,7 +13043,7 @@ Atoms 13027 2 0.000000 1 2.500000 10.332000 39.105088 57.956250 13028 2 0.000000 -1 2.500000 10.332000 39.105088 57.956250 13029 2 0.000000 1 2.500000 3.444000 37.779492 61.468750 -13030 2 0.000000 -1.000000 2.500000 3.444000 37.779492 61.468750 +13030 2 0.000000 -1 2.500000 3.444000 37.779492 61.468750 13031 2 0.000000 1 2.500000 5.740000 33.802704 61.468750 13032 2 0.000000 -1 2.500000 5.740000 33.802704 61.468750 13033 2 0.000000 1 2.500000 8.036000 43.081877 1.756250 @@ -13051,7 +13051,7 @@ Atoms 13035 2 0.000000 1 2.500000 10.332000 47.058666 1.756250 13036 2 0.000000 -1 2.500000 10.332000 47.058666 1.756250 13037 2 0.000000 1 2.500000 3.444000 45.733070 5.268750 -13038 2 0.000000 -1.000000 2.500000 3.444000 45.733070 5.268750 +13038 2 0.000000 -1 2.500000 3.444000 45.733070 5.268750 13039 2 0.000000 1 2.500000 5.740000 41.756281 5.268750 13040 2 0.000000 -1 2.500000 5.740000 41.756281 5.268750 13041 2 0.000000 1 2.500000 8.036000 43.081877 8.781250 @@ -13059,7 +13059,7 @@ Atoms 13043 2 0.000000 1 2.500000 10.332000 47.058666 8.781250 13044 2 0.000000 -1 2.500000 10.332000 47.058666 8.781250 13045 2 0.000000 1 2.500000 3.444000 45.733070 12.293750 -13046 2 0.000000 -1.000000 2.500000 3.444000 45.733070 12.293750 +13046 2 0.000000 -1 2.500000 3.444000 45.733070 12.293750 13047 2 0.000000 1 2.500000 5.740000 41.756281 12.293750 13048 2 0.000000 -1 2.500000 5.740000 41.756281 12.293750 13049 2 0.000000 1 2.500000 8.036000 43.081877 15.806250 @@ -13067,7 +13067,7 @@ Atoms 13051 2 0.000000 1 2.500000 10.332000 47.058666 15.806250 13052 2 0.000000 -1 2.500000 10.332000 47.058666 15.806250 13053 2 0.000000 1 2.500000 3.444000 45.733070 19.318750 -13054 2 0.000000 -1.000000 2.500000 3.444000 45.733070 19.318750 +13054 2 0.000000 -1 2.500000 3.444000 45.733070 19.318750 13055 2 0.000000 1 2.500000 5.740000 41.756281 19.318750 13056 2 0.000000 -1 2.500000 5.740000 41.756281 19.318750 13057 2 0.000000 1 2.500000 8.036000 43.081877 22.831250 @@ -13075,7 +13075,7 @@ Atoms 13059 2 0.000000 1 2.500000 10.332000 47.058666 22.831250 13060 2 0.000000 -1 2.500000 10.332000 47.058666 22.831250 13061 2 0.000000 1 2.500000 3.444000 45.733070 26.343750 -13062 2 0.000000 -1.000000 2.500000 3.444000 45.733070 26.343750 +13062 2 0.000000 -1 2.500000 3.444000 45.733070 26.343750 13063 2 0.000000 1 2.500000 5.740000 41.756281 26.343750 13064 2 0.000000 -1 2.500000 5.740000 41.756281 26.343750 13065 2 0.000000 1 2.500000 8.036000 43.081877 29.856250 @@ -13083,7 +13083,7 @@ Atoms 13067 2 0.000000 1 2.500000 10.332000 47.058666 29.856250 13068 2 0.000000 -1 2.500000 10.332000 47.058666 29.856250 13069 2 0.000000 1 2.500000 3.444000 45.733070 33.368750 -13070 2 0.000000 -1.000000 2.500000 3.444000 45.733070 33.368750 +13070 2 0.000000 -1 2.500000 3.444000 45.733070 33.368750 13071 2 0.000000 1 2.500000 5.740000 41.756281 33.368750 13072 2 0.000000 -1 2.500000 5.740000 41.756281 33.368750 13073 2 0.000000 1 2.500000 8.036000 43.081877 36.881250 @@ -13091,7 +13091,7 @@ Atoms 13075 2 0.000000 1 2.500000 10.332000 47.058666 36.881250 13076 2 0.000000 -1 2.500000 10.332000 47.058666 36.881250 13077 2 0.000000 1 2.500000 3.444000 45.733070 40.393750 -13078 2 0.000000 -1.000000 2.500000 3.444000 45.733070 40.393750 +13078 2 0.000000 -1 2.500000 3.444000 45.733070 40.393750 13079 2 0.000000 1 2.500000 5.740000 41.756281 40.393750 13080 2 0.000000 -1 2.500000 5.740000 41.756281 40.393750 13081 2 0.000000 1 2.500000 8.036000 43.081877 43.906250 @@ -13099,7 +13099,7 @@ Atoms 13083 2 0.000000 1 2.500000 10.332000 47.058666 43.906250 13084 2 0.000000 -1 2.500000 10.332000 47.058666 43.906250 13085 2 0.000000 1 2.500000 3.444000 45.733070 47.418750 -13086 2 0.000000 -1.000000 2.500000 3.444000 45.733070 47.418750 +13086 2 0.000000 -1 2.500000 3.444000 45.733070 47.418750 13087 2 0.000000 1 2.500000 5.740000 41.756281 47.418750 13088 2 0.000000 -1 2.500000 5.740000 41.756281 47.418750 13089 2 0.000000 1 2.500000 8.036000 43.081877 50.931250 @@ -13107,7 +13107,7 @@ Atoms 13091 2 0.000000 1 2.500000 10.332000 47.058666 50.931250 13092 2 0.000000 -1 2.500000 10.332000 47.058666 50.931250 13093 2 0.000000 1 2.500000 3.444000 45.733070 54.443750 -13094 2 0.000000 -1.000000 2.500000 3.444000 45.733070 54.443750 +13094 2 0.000000 -1 2.500000 3.444000 45.733070 54.443750 13095 2 0.000000 1 2.500000 5.740000 41.756281 54.443750 13096 2 0.000000 -1 2.500000 5.740000 41.756281 54.443750 13097 2 0.000000 1 2.500000 8.036000 43.081877 57.956250 @@ -13115,7 +13115,7 @@ Atoms 13099 2 0.000000 1 2.500000 10.332000 47.058666 57.956250 13100 2 0.000000 -1 2.500000 10.332000 47.058666 57.956250 13101 2 0.000000 1 2.500000 3.444000 45.733070 61.468750 -13102 2 0.000000 -1.000000 2.500000 3.444000 45.733070 61.468750 +13102 2 0.000000 -1 2.500000 3.444000 45.733070 61.468750 13103 2 0.000000 1 2.500000 5.740000 41.756281 61.468750 13104 2 0.000000 -1 2.500000 5.740000 41.756281 61.468750 13105 2 0.000000 1 2.500000 8.036000 51.035454 1.756250 @@ -13123,7 +13123,7 @@ Atoms 13107 2 0.000000 1 2.500000 10.332000 55.012243 1.756250 13108 2 0.000000 -1 2.500000 10.332000 55.012243 1.756250 13109 2 0.000000 1 2.500000 3.444000 53.686647 5.268750 -13110 2 0.000000 -1.000000 2.500000 3.444000 53.686647 5.268750 +13110 2 0.000000 -1 2.500000 3.444000 53.686647 5.268750 13111 2 0.000000 1 2.500000 5.740000 49.709858 5.268750 13112 2 0.000000 -1 2.500000 5.740000 49.709858 5.268750 13113 2 0.000000 1 2.500000 8.036000 51.035454 8.781250 @@ -13131,7 +13131,7 @@ Atoms 13115 2 0.000000 1 2.500000 10.332000 55.012243 8.781250 13116 2 0.000000 -1 2.500000 10.332000 55.012243 8.781250 13117 2 0.000000 1 2.500000 3.444000 53.686647 12.293750 -13118 2 0.000000 -1.000000 2.500000 3.444000 53.686647 12.293750 +13118 2 0.000000 -1 2.500000 3.444000 53.686647 12.293750 13119 2 0.000000 1 2.500000 5.740000 49.709858 12.293750 13120 2 0.000000 -1 2.500000 5.740000 49.709858 12.293750 13121 2 0.000000 1 2.500000 8.036000 51.035454 15.806250 @@ -13139,7 +13139,7 @@ Atoms 13123 2 0.000000 1 2.500000 10.332000 55.012243 15.806250 13124 2 0.000000 -1 2.500000 10.332000 55.012243 15.806250 13125 2 0.000000 1 2.500000 3.444000 53.686647 19.318750 -13126 2 0.000000 -1.000000 2.500000 3.444000 53.686647 19.318750 +13126 2 0.000000 -1 2.500000 3.444000 53.686647 19.318750 13127 2 0.000000 1 2.500000 5.740000 49.709858 19.318750 13128 2 0.000000 -1 2.500000 5.740000 49.709858 19.318750 13129 2 0.000000 1 2.500000 8.036000 51.035454 22.831250 @@ -13147,7 +13147,7 @@ Atoms 13131 2 0.000000 1 2.500000 10.332000 55.012243 22.831250 13132 2 0.000000 -1 2.500000 10.332000 55.012243 22.831250 13133 2 0.000000 1 2.500000 3.444000 53.686647 26.343750 -13134 2 0.000000 -1.000000 2.500000 3.444000 53.686647 26.343750 +13134 2 0.000000 -1 2.500000 3.444000 53.686647 26.343750 13135 2 0.000000 1 2.500000 5.740000 49.709858 26.343750 13136 2 0.000000 -1 2.500000 5.740000 49.709858 26.343750 13137 2 0.000000 1 2.500000 8.036000 51.035454 29.856250 @@ -13155,7 +13155,7 @@ Atoms 13139 2 0.000000 1 2.500000 10.332000 55.012243 29.856250 13140 2 0.000000 -1 2.500000 10.332000 55.012243 29.856250 13141 2 0.000000 1 2.500000 3.444000 53.686647 33.368750 -13142 2 0.000000 -1.000000 2.500000 3.444000 53.686647 33.368750 +13142 2 0.000000 -1 2.500000 3.444000 53.686647 33.368750 13143 2 0.000000 1 2.500000 5.740000 49.709858 33.368750 13144 2 0.000000 -1 2.500000 5.740000 49.709858 33.368750 13145 2 0.000000 1 2.500000 8.036000 51.035454 36.881250 @@ -13163,7 +13163,7 @@ Atoms 13147 2 0.000000 1 2.500000 10.332000 55.012243 36.881250 13148 2 0.000000 -1 2.500000 10.332000 55.012243 36.881250 13149 2 0.000000 1 2.500000 3.444000 53.686647 40.393750 -13150 2 0.000000 -1.000000 2.500000 3.444000 53.686647 40.393750 +13150 2 0.000000 -1 2.500000 3.444000 53.686647 40.393750 13151 2 0.000000 1 2.500000 5.740000 49.709858 40.393750 13152 2 0.000000 -1 2.500000 5.740000 49.709858 40.393750 13153 2 0.000000 1 2.500000 8.036000 51.035454 43.906250 @@ -13171,7 +13171,7 @@ Atoms 13155 2 0.000000 1 2.500000 10.332000 55.012243 43.906250 13156 2 0.000000 -1 2.500000 10.332000 55.012243 43.906250 13157 2 0.000000 1 2.500000 3.444000 53.686647 47.418750 -13158 2 0.000000 -1.000000 2.500000 3.444000 53.686647 47.418750 +13158 2 0.000000 -1 2.500000 3.444000 53.686647 47.418750 13159 2 0.000000 1 2.500000 5.740000 49.709858 47.418750 13160 2 0.000000 -1 2.500000 5.740000 49.709858 47.418750 13161 2 0.000000 1 2.500000 8.036000 51.035454 50.931250 @@ -13179,7 +13179,7 @@ Atoms 13163 2 0.000000 1 2.500000 10.332000 55.012243 50.931250 13164 2 0.000000 -1 2.500000 10.332000 55.012243 50.931250 13165 2 0.000000 1 2.500000 3.444000 53.686647 54.443750 -13166 2 0.000000 -1.000000 2.500000 3.444000 53.686647 54.443750 +13166 2 0.000000 -1 2.500000 3.444000 53.686647 54.443750 13167 2 0.000000 1 2.500000 5.740000 49.709858 54.443750 13168 2 0.000000 -1 2.500000 5.740000 49.709858 54.443750 13169 2 0.000000 1 2.500000 8.036000 51.035454 57.956250 @@ -13187,7 +13187,7 @@ Atoms 13171 2 0.000000 1 2.500000 10.332000 55.012243 57.956250 13172 2 0.000000 -1 2.500000 10.332000 55.012243 57.956250 13173 2 0.000000 1 2.500000 3.444000 53.686647 61.468750 -13174 2 0.000000 -1.000000 2.500000 3.444000 53.686647 61.468750 +13174 2 0.000000 -1 2.500000 3.444000 53.686647 61.468750 13175 2 0.000000 1 2.500000 5.740000 49.709858 61.468750 13176 2 0.000000 -1 2.500000 5.740000 49.709858 61.468750 13177 2 0.000000 1 2.500000 8.036000 58.989032 1.756250 @@ -13195,7 +13195,7 @@ Atoms 13179 2 0.000000 1 2.500000 10.332000 62.965820 1.756250 13180 2 0.000000 -1 2.500000 10.332000 62.965820 1.756250 13181 2 0.000000 1 2.500000 3.444000 61.640224 5.268750 -13182 2 0.000000 -1.000000 2.500000 3.444000 61.640224 5.268750 +13182 2 0.000000 -1 2.500000 3.444000 61.640224 5.268750 13183 2 0.000000 1 2.500000 5.740000 57.663435 5.268750 13184 2 0.000000 -1 2.500000 5.740000 57.663435 5.268750 13185 2 0.000000 1 2.500000 8.036000 58.989032 8.781250 @@ -13203,7 +13203,7 @@ Atoms 13187 2 0.000000 1 2.500000 10.332000 62.965820 8.781250 13188 2 0.000000 -1 2.500000 10.332000 62.965820 8.781250 13189 2 0.000000 1 2.500000 3.444000 61.640224 12.293750 -13190 2 0.000000 -1.000000 2.500000 3.444000 61.640224 12.293750 +13190 2 0.000000 -1 2.500000 3.444000 61.640224 12.293750 13191 2 0.000000 1 2.500000 5.740000 57.663435 12.293750 13192 2 0.000000 -1 2.500000 5.740000 57.663435 12.293750 13193 2 0.000000 1 2.500000 8.036000 58.989032 15.806250 @@ -13211,7 +13211,7 @@ Atoms 13195 2 0.000000 1 2.500000 10.332000 62.965820 15.806250 13196 2 0.000000 -1 2.500000 10.332000 62.965820 15.806250 13197 2 0.000000 1 2.500000 3.444000 61.640224 19.318750 -13198 2 0.000000 -1.000000 2.500000 3.444000 61.640224 19.318750 +13198 2 0.000000 -1 2.500000 3.444000 61.640224 19.318750 13199 2 0.000000 1 2.500000 5.740000 57.663435 19.318750 13200 2 0.000000 -1 2.500000 5.740000 57.663435 19.318750 13201 2 0.000000 1 2.500000 8.036000 58.989032 22.831250 @@ -13219,7 +13219,7 @@ Atoms 13203 2 0.000000 1 2.500000 10.332000 62.965820 22.831250 13204 2 0.000000 -1 2.500000 10.332000 62.965820 22.831250 13205 2 0.000000 1 2.500000 3.444000 61.640224 26.343750 -13206 2 0.000000 -1.000000 2.500000 3.444000 61.640224 26.343750 +13206 2 0.000000 -1 2.500000 3.444000 61.640224 26.343750 13207 2 0.000000 1 2.500000 5.740000 57.663435 26.343750 13208 2 0.000000 -1 2.500000 5.740000 57.663435 26.343750 13209 2 0.000000 1 2.500000 8.036000 58.989032 29.856250 @@ -13227,7 +13227,7 @@ Atoms 13211 2 0.000000 1 2.500000 10.332000 62.965820 29.856250 13212 2 0.000000 -1 2.500000 10.332000 62.965820 29.856250 13213 2 0.000000 1 2.500000 3.444000 61.640224 33.368750 -13214 2 0.000000 -1.000000 2.500000 3.444000 61.640224 33.368750 +13214 2 0.000000 -1 2.500000 3.444000 61.640224 33.368750 13215 2 0.000000 1 2.500000 5.740000 57.663435 33.368750 13216 2 0.000000 -1 2.500000 5.740000 57.663435 33.368750 13217 2 0.000000 1 2.500000 8.036000 58.989032 36.881250 @@ -13235,7 +13235,7 @@ Atoms 13219 2 0.000000 1 2.500000 10.332000 62.965820 36.881250 13220 2 0.000000 -1 2.500000 10.332000 62.965820 36.881250 13221 2 0.000000 1 2.500000 3.444000 61.640224 40.393750 -13222 2 0.000000 -1.000000 2.500000 3.444000 61.640224 40.393750 +13222 2 0.000000 -1 2.500000 3.444000 61.640224 40.393750 13223 2 0.000000 1 2.500000 5.740000 57.663435 40.393750 13224 2 0.000000 -1 2.500000 5.740000 57.663435 40.393750 13225 2 0.000000 1 2.500000 8.036000 58.989032 43.906250 @@ -13243,7 +13243,7 @@ Atoms 13227 2 0.000000 1 2.500000 10.332000 62.965820 43.906250 13228 2 0.000000 -1 2.500000 10.332000 62.965820 43.906250 13229 2 0.000000 1 2.500000 3.444000 61.640224 47.418750 -13230 2 0.000000 -1.000000 2.500000 3.444000 61.640224 47.418750 +13230 2 0.000000 -1 2.500000 3.444000 61.640224 47.418750 13231 2 0.000000 1 2.500000 5.740000 57.663435 47.418750 13232 2 0.000000 -1 2.500000 5.740000 57.663435 47.418750 13233 2 0.000000 1 2.500000 8.036000 58.989032 50.931250 @@ -13251,7 +13251,7 @@ Atoms 13235 2 0.000000 1 2.500000 10.332000 62.965820 50.931250 13236 2 0.000000 -1 2.500000 10.332000 62.965820 50.931250 13237 2 0.000000 1 2.500000 3.444000 61.640224 54.443750 -13238 2 0.000000 -1.000000 2.500000 3.444000 61.640224 54.443750 +13238 2 0.000000 -1 2.500000 3.444000 61.640224 54.443750 13239 2 0.000000 1 2.500000 5.740000 57.663435 54.443750 13240 2 0.000000 -1 2.500000 5.740000 57.663435 54.443750 13241 2 0.000000 1 2.500000 8.036000 58.989032 57.956250 @@ -13259,7 +13259,7 @@ Atoms 13243 2 0.000000 1 2.500000 10.332000 62.965820 57.956250 13244 2 0.000000 -1 2.500000 10.332000 62.965820 57.956250 13245 2 0.000000 1 2.500000 3.444000 61.640224 61.468750 -13246 2 0.000000 -1.000000 2.500000 3.444000 61.640224 61.468750 +13246 2 0.000000 -1 2.500000 3.444000 61.640224 61.468750 13247 2 0.000000 1 2.500000 5.740000 57.663435 61.468750 13248 2 0.000000 -1 2.500000 5.740000 57.663435 61.468750 13249 2 0.000000 1 2.500000 12.628000 3.313991 1.756250 @@ -13267,7 +13267,7 @@ Atoms 13251 2 0.000000 1 2.500000 14.924000 7.290779 1.756250 13252 2 0.000000 -1 2.500000 14.924000 7.290779 1.756250 13253 2 0.000000 1 2.500000 8.036000 5.965183 5.268750 -13254 2 0.000000 -1.000000 2.500000 8.036000 5.965183 5.268750 +13254 2 0.000000 -1 2.500000 8.036000 5.965183 5.268750 13255 2 0.000000 1 2.500000 10.332000 1.988394 5.268750 13256 2 0.000000 -1 2.500000 10.332000 1.988394 5.268750 13257 2 0.000000 1 2.500000 12.628000 3.313991 8.781250 @@ -13275,7 +13275,7 @@ Atoms 13259 2 0.000000 1 2.500000 14.924000 7.290779 8.781250 13260 2 0.000000 -1 2.500000 14.924000 7.290779 8.781250 13261 2 0.000000 1 2.500000 8.036000 5.965183 12.293750 -13262 2 0.000000 -1.000000 2.500000 8.036000 5.965183 12.293750 +13262 2 0.000000 -1 2.500000 8.036000 5.965183 12.293750 13263 2 0.000000 1 2.500000 10.332000 1.988394 12.293750 13264 2 0.000000 -1 2.500000 10.332000 1.988394 12.293750 13265 2 0.000000 1 2.500000 12.628000 3.313991 15.806250 @@ -13283,7 +13283,7 @@ Atoms 13267 2 0.000000 1 2.500000 14.924000 7.290779 15.806250 13268 2 0.000000 -1 2.500000 14.924000 7.290779 15.806250 13269 2 0.000000 1 2.500000 8.036000 5.965183 19.318750 -13270 2 0.000000 -1.000000 2.500000 8.036000 5.965183 19.318750 +13270 2 0.000000 -1 2.500000 8.036000 5.965183 19.318750 13271 2 0.000000 1 2.500000 10.332000 1.988394 19.318750 13272 2 0.000000 -1 2.500000 10.332000 1.988394 19.318750 13273 2 0.000000 1 2.500000 12.628000 3.313991 22.831250 @@ -13291,7 +13291,7 @@ Atoms 13275 2 0.000000 1 2.500000 14.924000 7.290779 22.831250 13276 2 0.000000 -1 2.500000 14.924000 7.290779 22.831250 13277 2 0.000000 1 2.500000 8.036000 5.965183 26.343750 -13278 2 0.000000 -1.000000 2.500000 8.036000 5.965183 26.343750 +13278 2 0.000000 -1 2.500000 8.036000 5.965183 26.343750 13279 2 0.000000 1 2.500000 10.332000 1.988394 26.343750 13280 2 0.000000 -1 2.500000 10.332000 1.988394 26.343750 13281 2 0.000000 1 2.500000 12.628000 3.313991 29.856250 @@ -13299,7 +13299,7 @@ Atoms 13283 2 0.000000 1 2.500000 14.924000 7.290779 29.856250 13284 2 0.000000 -1 2.500000 14.924000 7.290779 29.856250 13285 2 0.000000 1 2.500000 8.036000 5.965183 33.368750 -13286 2 0.000000 -1.000000 2.500000 8.036000 5.965183 33.368750 +13286 2 0.000000 -1 2.500000 8.036000 5.965183 33.368750 13287 2 0.000000 1 2.500000 10.332000 1.988394 33.368750 13288 2 0.000000 -1 2.500000 10.332000 1.988394 33.368750 13289 2 0.000000 1 2.500000 12.628000 3.313991 36.881250 @@ -13307,7 +13307,7 @@ Atoms 13291 2 0.000000 1 2.500000 14.924000 7.290779 36.881250 13292 2 0.000000 -1 2.500000 14.924000 7.290779 36.881250 13293 2 0.000000 1 2.500000 8.036000 5.965183 40.393750 -13294 2 0.000000 -1.000000 2.500000 8.036000 5.965183 40.393750 +13294 2 0.000000 -1 2.500000 8.036000 5.965183 40.393750 13295 2 0.000000 1 2.500000 10.332000 1.988394 40.393750 13296 2 0.000000 -1 2.500000 10.332000 1.988394 40.393750 13297 2 0.000000 1 2.500000 12.628000 3.313991 43.906250 @@ -13315,7 +13315,7 @@ Atoms 13299 2 0.000000 1 2.500000 14.924000 7.290779 43.906250 13300 2 0.000000 -1 2.500000 14.924000 7.290779 43.906250 13301 2 0.000000 1 2.500000 8.036000 5.965183 47.418750 -13302 2 0.000000 -1.000000 2.500000 8.036000 5.965183 47.418750 +13302 2 0.000000 -1 2.500000 8.036000 5.965183 47.418750 13303 2 0.000000 1 2.500000 10.332000 1.988394 47.418750 13304 2 0.000000 -1 2.500000 10.332000 1.988394 47.418750 13305 2 0.000000 1 2.500000 12.628000 3.313991 50.931250 @@ -13323,7 +13323,7 @@ Atoms 13307 2 0.000000 1 2.500000 14.924000 7.290779 50.931250 13308 2 0.000000 -1 2.500000 14.924000 7.290779 50.931250 13309 2 0.000000 1 2.500000 8.036000 5.965183 54.443750 -13310 2 0.000000 -1.000000 2.500000 8.036000 5.965183 54.443750 +13310 2 0.000000 -1 2.500000 8.036000 5.965183 54.443750 13311 2 0.000000 1 2.500000 10.332000 1.988394 54.443750 13312 2 0.000000 -1 2.500000 10.332000 1.988394 54.443750 13313 2 0.000000 1 2.500000 12.628000 3.313991 57.956250 @@ -13331,7 +13331,7 @@ Atoms 13315 2 0.000000 1 2.500000 14.924000 7.290779 57.956250 13316 2 0.000000 -1 2.500000 14.924000 7.290779 57.956250 13317 2 0.000000 1 2.500000 8.036000 5.965183 61.468750 -13318 2 0.000000 -1.000000 2.500000 8.036000 5.965183 61.468750 +13318 2 0.000000 -1 2.500000 8.036000 5.965183 61.468750 13319 2 0.000000 1 2.500000 10.332000 1.988394 61.468750 13320 2 0.000000 -1 2.500000 10.332000 1.988394 61.468750 13321 2 0.000000 1 2.500000 12.628000 11.267568 1.756250 @@ -13339,7 +13339,7 @@ Atoms 13323 2 0.000000 1 2.500000 14.924000 15.244357 1.756250 13324 2 0.000000 -1 2.500000 14.924000 15.244357 1.756250 13325 2 0.000000 1 2.500000 8.036000 13.918760 5.268750 -13326 2 0.000000 -1.000000 2.500000 8.036000 13.918760 5.268750 +13326 2 0.000000 -1 2.500000 8.036000 13.918760 5.268750 13327 2 0.000000 1 2.500000 10.332000 9.941972 5.268750 13328 2 0.000000 -1 2.500000 10.332000 9.941972 5.268750 13329 2 0.000000 1 2.500000 12.628000 11.267568 8.781250 @@ -13347,7 +13347,7 @@ Atoms 13331 2 0.000000 1 2.500000 14.924000 15.244357 8.781250 13332 2 0.000000 -1 2.500000 14.924000 15.244357 8.781250 13333 2 0.000000 1 2.500000 8.036000 13.918760 12.293750 -13334 2 0.000000 -1.000000 2.500000 8.036000 13.918760 12.293750 +13334 2 0.000000 -1 2.500000 8.036000 13.918760 12.293750 13335 2 0.000000 1 2.500000 10.332000 9.941972 12.293750 13336 2 0.000000 -1 2.500000 10.332000 9.941972 12.293750 13337 2 0.000000 1 2.500000 12.628000 11.267568 15.806250 @@ -13355,7 +13355,7 @@ Atoms 13339 2 0.000000 1 2.500000 14.924000 15.244357 15.806250 13340 2 0.000000 -1 2.500000 14.924000 15.244357 15.806250 13341 2 0.000000 1 2.500000 8.036000 13.918760 19.318750 -13342 2 0.000000 -1.000000 2.500000 8.036000 13.918760 19.318750 +13342 2 0.000000 -1 2.500000 8.036000 13.918760 19.318750 13343 2 0.000000 1 2.500000 10.332000 9.941972 19.318750 13344 2 0.000000 -1 2.500000 10.332000 9.941972 19.318750 13345 2 0.000000 1 2.500000 12.628000 11.267568 22.831250 @@ -13363,7 +13363,7 @@ Atoms 13347 2 0.000000 1 2.500000 14.924000 15.244357 22.831250 13348 2 0.000000 -1 2.500000 14.924000 15.244357 22.831250 13349 2 0.000000 1 2.500000 8.036000 13.918760 26.343750 -13350 2 0.000000 -1.000000 2.500000 8.036000 13.918760 26.343750 +13350 2 0.000000 -1 2.500000 8.036000 13.918760 26.343750 13351 2 0.000000 1 2.500000 10.332000 9.941972 26.343750 13352 2 0.000000 -1 2.500000 10.332000 9.941972 26.343750 13353 2 0.000000 1 2.500000 12.628000 11.267568 29.856250 @@ -13371,7 +13371,7 @@ Atoms 13355 2 0.000000 1 2.500000 14.924000 15.244357 29.856250 13356 2 0.000000 -1 2.500000 14.924000 15.244357 29.856250 13357 2 0.000000 1 2.500000 8.036000 13.918760 33.368750 -13358 2 0.000000 -1.000000 2.500000 8.036000 13.918760 33.368750 +13358 2 0.000000 -1 2.500000 8.036000 13.918760 33.368750 13359 2 0.000000 1 2.500000 10.332000 9.941972 33.368750 13360 2 0.000000 -1 2.500000 10.332000 9.941972 33.368750 13361 2 0.000000 1 2.500000 12.628000 11.267568 36.881250 @@ -13379,7 +13379,7 @@ Atoms 13363 2 0.000000 1 2.500000 14.924000 15.244357 36.881250 13364 2 0.000000 -1 2.500000 14.924000 15.244357 36.881250 13365 2 0.000000 1 2.500000 8.036000 13.918760 40.393750 -13366 2 0.000000 -1.000000 2.500000 8.036000 13.918760 40.393750 +13366 2 0.000000 -1 2.500000 8.036000 13.918760 40.393750 13367 2 0.000000 1 2.500000 10.332000 9.941972 40.393750 13368 2 0.000000 -1 2.500000 10.332000 9.941972 40.393750 13369 2 0.000000 1 2.500000 12.628000 11.267568 43.906250 @@ -13387,7 +13387,7 @@ Atoms 13371 2 0.000000 1 2.500000 14.924000 15.244357 43.906250 13372 2 0.000000 -1 2.500000 14.924000 15.244357 43.906250 13373 2 0.000000 1 2.500000 8.036000 13.918760 47.418750 -13374 2 0.000000 -1.000000 2.500000 8.036000 13.918760 47.418750 +13374 2 0.000000 -1 2.500000 8.036000 13.918760 47.418750 13375 2 0.000000 1 2.500000 10.332000 9.941972 47.418750 13376 2 0.000000 -1 2.500000 10.332000 9.941972 47.418750 13377 2 0.000000 1 2.500000 12.628000 11.267568 50.931250 @@ -13395,7 +13395,7 @@ Atoms 13379 2 0.000000 1 2.500000 14.924000 15.244357 50.931250 13380 2 0.000000 -1 2.500000 14.924000 15.244357 50.931250 13381 2 0.000000 1 2.500000 8.036000 13.918760 54.443750 -13382 2 0.000000 -1.000000 2.500000 8.036000 13.918760 54.443750 +13382 2 0.000000 -1 2.500000 8.036000 13.918760 54.443750 13383 2 0.000000 1 2.500000 10.332000 9.941972 54.443750 13384 2 0.000000 -1 2.500000 10.332000 9.941972 54.443750 13385 2 0.000000 1 2.500000 12.628000 11.267568 57.956250 @@ -13403,7 +13403,7 @@ Atoms 13387 2 0.000000 1 2.500000 14.924000 15.244357 57.956250 13388 2 0.000000 -1 2.500000 14.924000 15.244357 57.956250 13389 2 0.000000 1 2.500000 8.036000 13.918760 61.468750 -13390 2 0.000000 -1.000000 2.500000 8.036000 13.918760 61.468750 +13390 2 0.000000 -1 2.500000 8.036000 13.918760 61.468750 13391 2 0.000000 1 2.500000 10.332000 9.941972 61.468750 13392 2 0.000000 -1 2.500000 10.332000 9.941972 61.468750 13393 2 0.000000 1 2.500000 12.628000 19.221145 1.756250 @@ -13411,7 +13411,7 @@ Atoms 13395 2 0.000000 1 2.500000 14.924000 23.197934 1.756250 13396 2 0.000000 -1 2.500000 14.924000 23.197934 1.756250 13397 2 0.000000 1 2.500000 8.036000 21.872338 5.268750 -13398 2 0.000000 -1.000000 2.500000 8.036000 21.872338 5.268750 +13398 2 0.000000 -1 2.500000 8.036000 21.872338 5.268750 13399 2 0.000000 1 2.500000 10.332000 17.895549 5.268750 13400 2 0.000000 -1 2.500000 10.332000 17.895549 5.268750 13401 2 0.000000 1 2.500000 12.628000 19.221145 8.781250 @@ -13419,7 +13419,7 @@ Atoms 13403 2 0.000000 1 2.500000 14.924000 23.197934 8.781250 13404 2 0.000000 -1 2.500000 14.924000 23.197934 8.781250 13405 2 0.000000 1 2.500000 8.036000 21.872338 12.293750 -13406 2 0.000000 -1.000000 2.500000 8.036000 21.872338 12.293750 +13406 2 0.000000 -1 2.500000 8.036000 21.872338 12.293750 13407 2 0.000000 1 2.500000 10.332000 17.895549 12.293750 13408 2 0.000000 -1 2.500000 10.332000 17.895549 12.293750 13409 2 0.000000 1 2.500000 12.628000 19.221145 15.806250 @@ -13427,7 +13427,7 @@ Atoms 13411 2 0.000000 1 2.500000 14.924000 23.197934 15.806250 13412 2 0.000000 -1 2.500000 14.924000 23.197934 15.806250 13413 2 0.000000 1 2.500000 8.036000 21.872338 19.318750 -13414 2 0.000000 -1.000000 2.500000 8.036000 21.872338 19.318750 +13414 2 0.000000 -1 2.500000 8.036000 21.872338 19.318750 13415 2 0.000000 1 2.500000 10.332000 17.895549 19.318750 13416 2 0.000000 -1 2.500000 10.332000 17.895549 19.318750 13417 2 0.000000 1 2.500000 12.628000 19.221145 22.831250 @@ -13435,7 +13435,7 @@ Atoms 13419 2 0.000000 1 2.500000 14.924000 23.197934 22.831250 13420 2 0.000000 -1 2.500000 14.924000 23.197934 22.831250 13421 2 0.000000 1 2.500000 8.036000 21.872338 26.343750 -13422 2 0.000000 -1.000000 2.500000 8.036000 21.872338 26.343750 +13422 2 0.000000 -1 2.500000 8.036000 21.872338 26.343750 13423 2 0.000000 1 2.500000 10.332000 17.895549 26.343750 13424 2 0.000000 -1 2.500000 10.332000 17.895549 26.343750 13425 2 0.000000 1 2.500000 12.628000 19.221145 29.856250 @@ -13443,7 +13443,7 @@ Atoms 13427 2 0.000000 1 2.500000 14.924000 23.197934 29.856250 13428 2 0.000000 -1 2.500000 14.924000 23.197934 29.856250 13429 2 0.000000 1 2.500000 8.036000 21.872338 33.368750 -13430 2 0.000000 -1.000000 2.500000 8.036000 21.872338 33.368750 +13430 2 0.000000 -1 2.500000 8.036000 21.872338 33.368750 13431 2 0.000000 1 2.500000 10.332000 17.895549 33.368750 13432 2 0.000000 -1 2.500000 10.332000 17.895549 33.368750 13433 2 0.000000 1 2.500000 12.628000 19.221145 36.881250 @@ -13451,7 +13451,7 @@ Atoms 13435 2 0.000000 1 2.500000 14.924000 23.197934 36.881250 13436 2 0.000000 -1 2.500000 14.924000 23.197934 36.881250 13437 2 0.000000 1 2.500000 8.036000 21.872338 40.393750 -13438 2 0.000000 -1.000000 2.500000 8.036000 21.872338 40.393750 +13438 2 0.000000 -1 2.500000 8.036000 21.872338 40.393750 13439 2 0.000000 1 2.500000 10.332000 17.895549 40.393750 13440 2 0.000000 -1 2.500000 10.332000 17.895549 40.393750 13441 2 0.000000 1 2.500000 12.628000 19.221145 43.906250 @@ -13459,7 +13459,7 @@ Atoms 13443 2 0.000000 1 2.500000 14.924000 23.197934 43.906250 13444 2 0.000000 -1 2.500000 14.924000 23.197934 43.906250 13445 2 0.000000 1 2.500000 8.036000 21.872338 47.418750 -13446 2 0.000000 -1.000000 2.500000 8.036000 21.872338 47.418750 +13446 2 0.000000 -1 2.500000 8.036000 21.872338 47.418750 13447 2 0.000000 1 2.500000 10.332000 17.895549 47.418750 13448 2 0.000000 -1 2.500000 10.332000 17.895549 47.418750 13449 2 0.000000 1 2.500000 12.628000 19.221145 50.931250 @@ -13467,7 +13467,7 @@ Atoms 13451 2 0.000000 1 2.500000 14.924000 23.197934 50.931250 13452 2 0.000000 -1 2.500000 14.924000 23.197934 50.931250 13453 2 0.000000 1 2.500000 8.036000 21.872338 54.443750 -13454 2 0.000000 -1.000000 2.500000 8.036000 21.872338 54.443750 +13454 2 0.000000 -1 2.500000 8.036000 21.872338 54.443750 13455 2 0.000000 1 2.500000 10.332000 17.895549 54.443750 13456 2 0.000000 -1 2.500000 10.332000 17.895549 54.443750 13457 2 0.000000 1 2.500000 12.628000 19.221145 57.956250 @@ -13475,7 +13475,7 @@ Atoms 13459 2 0.000000 1 2.500000 14.924000 23.197934 57.956250 13460 2 0.000000 -1 2.500000 14.924000 23.197934 57.956250 13461 2 0.000000 1 2.500000 8.036000 21.872338 61.468750 -13462 2 0.000000 -1.000000 2.500000 8.036000 21.872338 61.468750 +13462 2 0.000000 -1 2.500000 8.036000 21.872338 61.468750 13463 2 0.000000 1 2.500000 10.332000 17.895549 61.468750 13464 2 0.000000 -1 2.500000 10.332000 17.895549 61.468750 13465 2 0.000000 1 2.500000 12.628000 27.174722 1.756250 @@ -13483,7 +13483,7 @@ Atoms 13467 2 0.000000 1 2.500000 14.924000 31.151511 1.756250 13468 2 0.000000 -1 2.500000 14.924000 31.151511 1.756250 13469 2 0.000000 1 2.500000 8.036000 29.825915 5.268750 -13470 2 0.000000 -1.000000 2.500000 8.036000 29.825915 5.268750 +13470 2 0.000000 -1 2.500000 8.036000 29.825915 5.268750 13471 2 0.000000 1 2.500000 10.332000 25.849126 5.268750 13472 2 0.000000 -1 2.500000 10.332000 25.849126 5.268750 13473 2 0.000000 1 2.500000 12.628000 27.174722 8.781250 @@ -13491,7 +13491,7 @@ Atoms 13475 2 0.000000 1 2.500000 14.924000 31.151511 8.781250 13476 2 0.000000 -1 2.500000 14.924000 31.151511 8.781250 13477 2 0.000000 1 2.500000 8.036000 29.825915 12.293750 -13478 2 0.000000 -1.000000 2.500000 8.036000 29.825915 12.293750 +13478 2 0.000000 -1 2.500000 8.036000 29.825915 12.293750 13479 2 0.000000 1 2.500000 10.332000 25.849126 12.293750 13480 2 0.000000 -1 2.500000 10.332000 25.849126 12.293750 13481 2 0.000000 1 2.500000 12.628000 27.174722 15.806250 @@ -13499,7 +13499,7 @@ Atoms 13483 2 0.000000 1 2.500000 14.924000 31.151511 15.806250 13484 2 0.000000 -1 2.500000 14.924000 31.151511 15.806250 13485 2 0.000000 1 2.500000 8.036000 29.825915 19.318750 -13486 2 0.000000 -1.000000 2.500000 8.036000 29.825915 19.318750 +13486 2 0.000000 -1 2.500000 8.036000 29.825915 19.318750 13487 2 0.000000 1 2.500000 10.332000 25.849126 19.318750 13488 2 0.000000 -1 2.500000 10.332000 25.849126 19.318750 13489 2 0.000000 1 2.500000 12.628000 27.174722 22.831250 @@ -13507,7 +13507,7 @@ Atoms 13491 2 0.000000 1 2.500000 14.924000 31.151511 22.831250 13492 2 0.000000 -1 2.500000 14.924000 31.151511 22.831250 13493 2 0.000000 1 2.500000 8.036000 29.825915 26.343750 -13494 2 0.000000 -1.000000 2.500000 8.036000 29.825915 26.343750 +13494 2 0.000000 -1 2.500000 8.036000 29.825915 26.343750 13495 2 0.000000 1 2.500000 10.332000 25.849126 26.343750 13496 2 0.000000 -1 2.500000 10.332000 25.849126 26.343750 13497 2 0.000000 1 2.500000 12.628000 27.174722 29.856250 @@ -13515,7 +13515,7 @@ Atoms 13499 2 0.000000 1 2.500000 14.924000 31.151511 29.856250 13500 2 0.000000 -1 2.500000 14.924000 31.151511 29.856250 13501 2 0.000000 1 2.500000 8.036000 29.825915 33.368750 -13502 2 0.000000 -1.000000 2.500000 8.036000 29.825915 33.368750 +13502 2 0.000000 -1 2.500000 8.036000 29.825915 33.368750 13503 2 0.000000 1 2.500000 10.332000 25.849126 33.368750 13504 2 0.000000 -1 2.500000 10.332000 25.849126 33.368750 13505 2 0.000000 1 2.500000 12.628000 27.174722 36.881250 @@ -13523,7 +13523,7 @@ Atoms 13507 2 0.000000 1 2.500000 14.924000 31.151511 36.881250 13508 2 0.000000 -1 2.500000 14.924000 31.151511 36.881250 13509 2 0.000000 1 2.500000 8.036000 29.825915 40.393750 -13510 2 0.000000 -1.000000 2.500000 8.036000 29.825915 40.393750 +13510 2 0.000000 -1 2.500000 8.036000 29.825915 40.393750 13511 2 0.000000 1 2.500000 10.332000 25.849126 40.393750 13512 2 0.000000 -1 2.500000 10.332000 25.849126 40.393750 13513 2 0.000000 1 2.500000 12.628000 27.174722 43.906250 @@ -13531,7 +13531,7 @@ Atoms 13515 2 0.000000 1 2.500000 14.924000 31.151511 43.906250 13516 2 0.000000 -1 2.500000 14.924000 31.151511 43.906250 13517 2 0.000000 1 2.500000 8.036000 29.825915 47.418750 -13518 2 0.000000 -1.000000 2.500000 8.036000 29.825915 47.418750 +13518 2 0.000000 -1 2.500000 8.036000 29.825915 47.418750 13519 2 0.000000 1 2.500000 10.332000 25.849126 47.418750 13520 2 0.000000 -1 2.500000 10.332000 25.849126 47.418750 13521 2 0.000000 1 2.500000 12.628000 27.174722 50.931250 @@ -13539,7 +13539,7 @@ Atoms 13523 2 0.000000 1 2.500000 14.924000 31.151511 50.931250 13524 2 0.000000 -1 2.500000 14.924000 31.151511 50.931250 13525 2 0.000000 1 2.500000 8.036000 29.825915 54.443750 -13526 2 0.000000 -1.000000 2.500000 8.036000 29.825915 54.443750 +13526 2 0.000000 -1 2.500000 8.036000 29.825915 54.443750 13527 2 0.000000 1 2.500000 10.332000 25.849126 54.443750 13528 2 0.000000 -1 2.500000 10.332000 25.849126 54.443750 13529 2 0.000000 1 2.500000 12.628000 27.174722 57.956250 @@ -13547,7 +13547,7 @@ Atoms 13531 2 0.000000 1 2.500000 14.924000 31.151511 57.956250 13532 2 0.000000 -1 2.500000 14.924000 31.151511 57.956250 13533 2 0.000000 1 2.500000 8.036000 29.825915 61.468750 -13534 2 0.000000 -1.000000 2.500000 8.036000 29.825915 61.468750 +13534 2 0.000000 -1 2.500000 8.036000 29.825915 61.468750 13535 2 0.000000 1 2.500000 10.332000 25.849126 61.468750 13536 2 0.000000 -1 2.500000 10.332000 25.849126 61.468750 13537 2 0.000000 1 2.500000 12.628000 35.128300 1.756250 @@ -13555,7 +13555,7 @@ Atoms 13539 2 0.000000 1 2.500000 14.924000 39.105088 1.756250 13540 2 0.000000 -1 2.500000 14.924000 39.105088 1.756250 13541 2 0.000000 1 2.500000 8.036000 37.779492 5.268750 -13542 2 0.000000 -1.000000 2.500000 8.036000 37.779492 5.268750 +13542 2 0.000000 -1 2.500000 8.036000 37.779492 5.268750 13543 2 0.000000 1 2.500000 10.332000 33.802704 5.268750 13544 2 0.000000 -1 2.500000 10.332000 33.802704 5.268750 13545 2 0.000000 1 2.500000 12.628000 35.128300 8.781250 @@ -13563,7 +13563,7 @@ Atoms 13547 2 0.000000 1 2.500000 14.924000 39.105088 8.781250 13548 2 0.000000 -1 2.500000 14.924000 39.105088 8.781250 13549 2 0.000000 1 2.500000 8.036000 37.779492 12.293750 -13550 2 0.000000 -1.000000 2.500000 8.036000 37.779492 12.293750 +13550 2 0.000000 -1 2.500000 8.036000 37.779492 12.293750 13551 2 0.000000 1 2.500000 10.332000 33.802704 12.293750 13552 2 0.000000 -1 2.500000 10.332000 33.802704 12.293750 13553 2 0.000000 1 2.500000 12.628000 35.128300 15.806250 @@ -13571,7 +13571,7 @@ Atoms 13555 2 0.000000 1 2.500000 14.924000 39.105088 15.806250 13556 2 0.000000 -1 2.500000 14.924000 39.105088 15.806250 13557 2 0.000000 1 2.500000 8.036000 37.779492 19.318750 -13558 2 0.000000 -1.000000 2.500000 8.036000 37.779492 19.318750 +13558 2 0.000000 -1 2.500000 8.036000 37.779492 19.318750 13559 2 0.000000 1 2.500000 10.332000 33.802704 19.318750 13560 2 0.000000 -1 2.500000 10.332000 33.802704 19.318750 13561 2 0.000000 1 2.500000 12.628000 35.128300 22.831250 @@ -13579,7 +13579,7 @@ Atoms 13563 2 0.000000 1 2.500000 14.924000 39.105088 22.831250 13564 2 0.000000 -1 2.500000 14.924000 39.105088 22.831250 13565 2 0.000000 1 2.500000 8.036000 37.779492 26.343750 -13566 2 0.000000 -1.000000 2.500000 8.036000 37.779492 26.343750 +13566 2 0.000000 -1 2.500000 8.036000 37.779492 26.343750 13567 2 0.000000 1 2.500000 10.332000 33.802704 26.343750 13568 2 0.000000 -1 2.500000 10.332000 33.802704 26.343750 13569 2 0.000000 1 2.500000 12.628000 35.128300 29.856250 @@ -13587,7 +13587,7 @@ Atoms 13571 2 0.000000 1 2.500000 14.924000 39.105088 29.856250 13572 2 0.000000 -1 2.500000 14.924000 39.105088 29.856250 13573 2 0.000000 1 2.500000 8.036000 37.779492 33.368750 -13574 2 0.000000 -1.000000 2.500000 8.036000 37.779492 33.368750 +13574 2 0.000000 -1 2.500000 8.036000 37.779492 33.368750 13575 2 0.000000 1 2.500000 10.332000 33.802704 33.368750 13576 2 0.000000 -1 2.500000 10.332000 33.802704 33.368750 13577 2 0.000000 1 2.500000 12.628000 35.128300 36.881250 @@ -13595,7 +13595,7 @@ Atoms 13579 2 0.000000 1 2.500000 14.924000 39.105088 36.881250 13580 2 0.000000 -1 2.500000 14.924000 39.105088 36.881250 13581 2 0.000000 1 2.500000 8.036000 37.779492 40.393750 -13582 2 0.000000 -1.000000 2.500000 8.036000 37.779492 40.393750 +13582 2 0.000000 -1 2.500000 8.036000 37.779492 40.393750 13583 2 0.000000 1 2.500000 10.332000 33.802704 40.393750 13584 2 0.000000 -1 2.500000 10.332000 33.802704 40.393750 13585 2 0.000000 1 2.500000 12.628000 35.128300 43.906250 @@ -13603,7 +13603,7 @@ Atoms 13587 2 0.000000 1 2.500000 14.924000 39.105088 43.906250 13588 2 0.000000 -1 2.500000 14.924000 39.105088 43.906250 13589 2 0.000000 1 2.500000 8.036000 37.779492 47.418750 -13590 2 0.000000 -1.000000 2.500000 8.036000 37.779492 47.418750 +13590 2 0.000000 -1 2.500000 8.036000 37.779492 47.418750 13591 2 0.000000 1 2.500000 10.332000 33.802704 47.418750 13592 2 0.000000 -1 2.500000 10.332000 33.802704 47.418750 13593 2 0.000000 1 2.500000 12.628000 35.128300 50.931250 @@ -13611,7 +13611,7 @@ Atoms 13595 2 0.000000 1 2.500000 14.924000 39.105088 50.931250 13596 2 0.000000 -1 2.500000 14.924000 39.105088 50.931250 13597 2 0.000000 1 2.500000 8.036000 37.779492 54.443750 -13598 2 0.000000 -1.000000 2.500000 8.036000 37.779492 54.443750 +13598 2 0.000000 -1 2.500000 8.036000 37.779492 54.443750 13599 2 0.000000 1 2.500000 10.332000 33.802704 54.443750 13600 2 0.000000 -1 2.500000 10.332000 33.802704 54.443750 13601 2 0.000000 1 2.500000 12.628000 35.128300 57.956250 @@ -13619,7 +13619,7 @@ Atoms 13603 2 0.000000 1 2.500000 14.924000 39.105088 57.956250 13604 2 0.000000 -1 2.500000 14.924000 39.105088 57.956250 13605 2 0.000000 1 2.500000 8.036000 37.779492 61.468750 -13606 2 0.000000 -1.000000 2.500000 8.036000 37.779492 61.468750 +13606 2 0.000000 -1 2.500000 8.036000 37.779492 61.468750 13607 2 0.000000 1 2.500000 10.332000 33.802704 61.468750 13608 2 0.000000 -1 2.500000 10.332000 33.802704 61.468750 13609 2 0.000000 1 2.500000 12.628000 43.081877 1.756250 @@ -13627,7 +13627,7 @@ Atoms 13611 2 0.000000 1 2.500000 14.924000 47.058666 1.756250 13612 2 0.000000 -1 2.500000 14.924000 47.058666 1.756250 13613 2 0.000000 1 2.500000 8.036000 45.733070 5.268750 -13614 2 0.000000 -1.000000 2.500000 8.036000 45.733070 5.268750 +13614 2 0.000000 -1 2.500000 8.036000 45.733070 5.268750 13615 2 0.000000 1 2.500000 10.332000 41.756281 5.268750 13616 2 0.000000 -1 2.500000 10.332000 41.756281 5.268750 13617 2 0.000000 1 2.500000 12.628000 43.081877 8.781250 @@ -13635,7 +13635,7 @@ Atoms 13619 2 0.000000 1 2.500000 14.924000 47.058666 8.781250 13620 2 0.000000 -1 2.500000 14.924000 47.058666 8.781250 13621 2 0.000000 1 2.500000 8.036000 45.733070 12.293750 -13622 2 0.000000 -1.000000 2.500000 8.036000 45.733070 12.293750 +13622 2 0.000000 -1 2.500000 8.036000 45.733070 12.293750 13623 2 0.000000 1 2.500000 10.332000 41.756281 12.293750 13624 2 0.000000 -1 2.500000 10.332000 41.756281 12.293750 13625 2 0.000000 1 2.500000 12.628000 43.081877 15.806250 @@ -13643,7 +13643,7 @@ Atoms 13627 2 0.000000 1 2.500000 14.924000 47.058666 15.806250 13628 2 0.000000 -1 2.500000 14.924000 47.058666 15.806250 13629 2 0.000000 1 2.500000 8.036000 45.733070 19.318750 -13630 2 0.000000 -1.000000 2.500000 8.036000 45.733070 19.318750 +13630 2 0.000000 -1 2.500000 8.036000 45.733070 19.318750 13631 2 0.000000 1 2.500000 10.332000 41.756281 19.318750 13632 2 0.000000 -1 2.500000 10.332000 41.756281 19.318750 13633 2 0.000000 1 2.500000 12.628000 43.081877 22.831250 @@ -13651,7 +13651,7 @@ Atoms 13635 2 0.000000 1 2.500000 14.924000 47.058666 22.831250 13636 2 0.000000 -1 2.500000 14.924000 47.058666 22.831250 13637 2 0.000000 1 2.500000 8.036000 45.733070 26.343750 -13638 2 0.000000 -1.000000 2.500000 8.036000 45.733070 26.343750 +13638 2 0.000000 -1 2.500000 8.036000 45.733070 26.343750 13639 2 0.000000 1 2.500000 10.332000 41.756281 26.343750 13640 2 0.000000 -1 2.500000 10.332000 41.756281 26.343750 13641 2 0.000000 1 2.500000 12.628000 43.081877 29.856250 @@ -13659,7 +13659,7 @@ Atoms 13643 2 0.000000 1 2.500000 14.924000 47.058666 29.856250 13644 2 0.000000 -1 2.500000 14.924000 47.058666 29.856250 13645 2 0.000000 1 2.500000 8.036000 45.733070 33.368750 -13646 2 0.000000 -1.000000 2.500000 8.036000 45.733070 33.368750 +13646 2 0.000000 -1 2.500000 8.036000 45.733070 33.368750 13647 2 0.000000 1 2.500000 10.332000 41.756281 33.368750 13648 2 0.000000 -1 2.500000 10.332000 41.756281 33.368750 13649 2 0.000000 1 2.500000 12.628000 43.081877 36.881250 @@ -13667,7 +13667,7 @@ Atoms 13651 2 0.000000 1 2.500000 14.924000 47.058666 36.881250 13652 2 0.000000 -1 2.500000 14.924000 47.058666 36.881250 13653 2 0.000000 1 2.500000 8.036000 45.733070 40.393750 -13654 2 0.000000 -1.000000 2.500000 8.036000 45.733070 40.393750 +13654 2 0.000000 -1 2.500000 8.036000 45.733070 40.393750 13655 2 0.000000 1 2.500000 10.332000 41.756281 40.393750 13656 2 0.000000 -1 2.500000 10.332000 41.756281 40.393750 13657 2 0.000000 1 2.500000 12.628000 43.081877 43.906250 @@ -13675,7 +13675,7 @@ Atoms 13659 2 0.000000 1 2.500000 14.924000 47.058666 43.906250 13660 2 0.000000 -1 2.500000 14.924000 47.058666 43.906250 13661 2 0.000000 1 2.500000 8.036000 45.733070 47.418750 -13662 2 0.000000 -1.000000 2.500000 8.036000 45.733070 47.418750 +13662 2 0.000000 -1 2.500000 8.036000 45.733070 47.418750 13663 2 0.000000 1 2.500000 10.332000 41.756281 47.418750 13664 2 0.000000 -1 2.500000 10.332000 41.756281 47.418750 13665 2 0.000000 1 2.500000 12.628000 43.081877 50.931250 @@ -13683,7 +13683,7 @@ Atoms 13667 2 0.000000 1 2.500000 14.924000 47.058666 50.931250 13668 2 0.000000 -1 2.500000 14.924000 47.058666 50.931250 13669 2 0.000000 1 2.500000 8.036000 45.733070 54.443750 -13670 2 0.000000 -1.000000 2.500000 8.036000 45.733070 54.443750 +13670 2 0.000000 -1 2.500000 8.036000 45.733070 54.443750 13671 2 0.000000 1 2.500000 10.332000 41.756281 54.443750 13672 2 0.000000 -1 2.500000 10.332000 41.756281 54.443750 13673 2 0.000000 1 2.500000 12.628000 43.081877 57.956250 @@ -13691,7 +13691,7 @@ Atoms 13675 2 0.000000 1 2.500000 14.924000 47.058666 57.956250 13676 2 0.000000 -1 2.500000 14.924000 47.058666 57.956250 13677 2 0.000000 1 2.500000 8.036000 45.733070 61.468750 -13678 2 0.000000 -1.000000 2.500000 8.036000 45.733070 61.468750 +13678 2 0.000000 -1 2.500000 8.036000 45.733070 61.468750 13679 2 0.000000 1 2.500000 10.332000 41.756281 61.468750 13680 2 0.000000 -1 2.500000 10.332000 41.756281 61.468750 13681 2 0.000000 1 2.500000 12.628000 51.035454 1.756250 @@ -13699,7 +13699,7 @@ Atoms 13683 2 0.000000 1 2.500000 14.924000 55.012243 1.756250 13684 2 0.000000 -1 2.500000 14.924000 55.012243 1.756250 13685 2 0.000000 1 2.500000 8.036000 53.686647 5.268750 -13686 2 0.000000 -1.000000 2.500000 8.036000 53.686647 5.268750 +13686 2 0.000000 -1 2.500000 8.036000 53.686647 5.268750 13687 2 0.000000 1 2.500000 10.332000 49.709858 5.268750 13688 2 0.000000 -1 2.500000 10.332000 49.709858 5.268750 13689 2 0.000000 1 2.500000 12.628000 51.035454 8.781250 @@ -13707,7 +13707,7 @@ Atoms 13691 2 0.000000 1 2.500000 14.924000 55.012243 8.781250 13692 2 0.000000 -1 2.500000 14.924000 55.012243 8.781250 13693 2 0.000000 1 2.500000 8.036000 53.686647 12.293750 -13694 2 0.000000 -1.000000 2.500000 8.036000 53.686647 12.293750 +13694 2 0.000000 -1 2.500000 8.036000 53.686647 12.293750 13695 2 0.000000 1 2.500000 10.332000 49.709858 12.293750 13696 2 0.000000 -1 2.500000 10.332000 49.709858 12.293750 13697 2 0.000000 1 2.500000 12.628000 51.035454 15.806250 @@ -13715,7 +13715,7 @@ Atoms 13699 2 0.000000 1 2.500000 14.924000 55.012243 15.806250 13700 2 0.000000 -1 2.500000 14.924000 55.012243 15.806250 13701 2 0.000000 1 2.500000 8.036000 53.686647 19.318750 -13702 2 0.000000 -1.000000 2.500000 8.036000 53.686647 19.318750 +13702 2 0.000000 -1 2.500000 8.036000 53.686647 19.318750 13703 2 0.000000 1 2.500000 10.332000 49.709858 19.318750 13704 2 0.000000 -1 2.500000 10.332000 49.709858 19.318750 13705 2 0.000000 1 2.500000 12.628000 51.035454 22.831250 @@ -13723,7 +13723,7 @@ Atoms 13707 2 0.000000 1 2.500000 14.924000 55.012243 22.831250 13708 2 0.000000 -1 2.500000 14.924000 55.012243 22.831250 13709 2 0.000000 1 2.500000 8.036000 53.686647 26.343750 -13710 2 0.000000 -1.000000 2.500000 8.036000 53.686647 26.343750 +13710 2 0.000000 -1 2.500000 8.036000 53.686647 26.343750 13711 2 0.000000 1 2.500000 10.332000 49.709858 26.343750 13712 2 0.000000 -1 2.500000 10.332000 49.709858 26.343750 13713 2 0.000000 1 2.500000 12.628000 51.035454 29.856250 @@ -13731,7 +13731,7 @@ Atoms 13715 2 0.000000 1 2.500000 14.924000 55.012243 29.856250 13716 2 0.000000 -1 2.500000 14.924000 55.012243 29.856250 13717 2 0.000000 1 2.500000 8.036000 53.686647 33.368750 -13718 2 0.000000 -1.000000 2.500000 8.036000 53.686647 33.368750 +13718 2 0.000000 -1 2.500000 8.036000 53.686647 33.368750 13719 2 0.000000 1 2.500000 10.332000 49.709858 33.368750 13720 2 0.000000 -1 2.500000 10.332000 49.709858 33.368750 13721 2 0.000000 1 2.500000 12.628000 51.035454 36.881250 @@ -13739,7 +13739,7 @@ Atoms 13723 2 0.000000 1 2.500000 14.924000 55.012243 36.881250 13724 2 0.000000 -1 2.500000 14.924000 55.012243 36.881250 13725 2 0.000000 1 2.500000 8.036000 53.686647 40.393750 -13726 2 0.000000 -1.000000 2.500000 8.036000 53.686647 40.393750 +13726 2 0.000000 -1 2.500000 8.036000 53.686647 40.393750 13727 2 0.000000 1 2.500000 10.332000 49.709858 40.393750 13728 2 0.000000 -1 2.500000 10.332000 49.709858 40.393750 13729 2 0.000000 1 2.500000 12.628000 51.035454 43.906250 @@ -13747,7 +13747,7 @@ Atoms 13731 2 0.000000 1 2.500000 14.924000 55.012243 43.906250 13732 2 0.000000 -1 2.500000 14.924000 55.012243 43.906250 13733 2 0.000000 1 2.500000 8.036000 53.686647 47.418750 -13734 2 0.000000 -1.000000 2.500000 8.036000 53.686647 47.418750 +13734 2 0.000000 -1 2.500000 8.036000 53.686647 47.418750 13735 2 0.000000 1 2.500000 10.332000 49.709858 47.418750 13736 2 0.000000 -1 2.500000 10.332000 49.709858 47.418750 13737 2 0.000000 1 2.500000 12.628000 51.035454 50.931250 @@ -13755,7 +13755,7 @@ Atoms 13739 2 0.000000 1 2.500000 14.924000 55.012243 50.931250 13740 2 0.000000 -1 2.500000 14.924000 55.012243 50.931250 13741 2 0.000000 1 2.500000 8.036000 53.686647 54.443750 -13742 2 0.000000 -1.000000 2.500000 8.036000 53.686647 54.443750 +13742 2 0.000000 -1 2.500000 8.036000 53.686647 54.443750 13743 2 0.000000 1 2.500000 10.332000 49.709858 54.443750 13744 2 0.000000 -1 2.500000 10.332000 49.709858 54.443750 13745 2 0.000000 1 2.500000 12.628000 51.035454 57.956250 @@ -13763,7 +13763,7 @@ Atoms 13747 2 0.000000 1 2.500000 14.924000 55.012243 57.956250 13748 2 0.000000 -1 2.500000 14.924000 55.012243 57.956250 13749 2 0.000000 1 2.500000 8.036000 53.686647 61.468750 -13750 2 0.000000 -1.000000 2.500000 8.036000 53.686647 61.468750 +13750 2 0.000000 -1 2.500000 8.036000 53.686647 61.468750 13751 2 0.000000 1 2.500000 10.332000 49.709858 61.468750 13752 2 0.000000 -1 2.500000 10.332000 49.709858 61.468750 13753 2 0.000000 1 2.500000 12.628000 58.989032 1.756250 @@ -13771,7 +13771,7 @@ Atoms 13755 2 0.000000 1 2.500000 14.924000 62.965820 1.756250 13756 2 0.000000 -1 2.500000 14.924000 62.965820 1.756250 13757 2 0.000000 1 2.500000 8.036000 61.640224 5.268750 -13758 2 0.000000 -1.000000 2.500000 8.036000 61.640224 5.268750 +13758 2 0.000000 -1 2.500000 8.036000 61.640224 5.268750 13759 2 0.000000 1 2.500000 10.332000 57.663435 5.268750 13760 2 0.000000 -1 2.500000 10.332000 57.663435 5.268750 13761 2 0.000000 1 2.500000 12.628000 58.989032 8.781250 @@ -13779,7 +13779,7 @@ Atoms 13763 2 0.000000 1 2.500000 14.924000 62.965820 8.781250 13764 2 0.000000 -1 2.500000 14.924000 62.965820 8.781250 13765 2 0.000000 1 2.500000 8.036000 61.640224 12.293750 -13766 2 0.000000 -1.000000 2.500000 8.036000 61.640224 12.293750 +13766 2 0.000000 -1 2.500000 8.036000 61.640224 12.293750 13767 2 0.000000 1 2.500000 10.332000 57.663435 12.293750 13768 2 0.000000 -1 2.500000 10.332000 57.663435 12.293750 13769 2 0.000000 1 2.500000 12.628000 58.989032 15.806250 @@ -13787,7 +13787,7 @@ Atoms 13771 2 0.000000 1 2.500000 14.924000 62.965820 15.806250 13772 2 0.000000 -1 2.500000 14.924000 62.965820 15.806250 13773 2 0.000000 1 2.500000 8.036000 61.640224 19.318750 -13774 2 0.000000 -1.000000 2.500000 8.036000 61.640224 19.318750 +13774 2 0.000000 -1 2.500000 8.036000 61.640224 19.318750 13775 2 0.000000 1 2.500000 10.332000 57.663435 19.318750 13776 2 0.000000 -1 2.500000 10.332000 57.663435 19.318750 13777 2 0.000000 1 2.500000 12.628000 58.989032 22.831250 @@ -13795,7 +13795,7 @@ Atoms 13779 2 0.000000 1 2.500000 14.924000 62.965820 22.831250 13780 2 0.000000 -1 2.500000 14.924000 62.965820 22.831250 13781 2 0.000000 1 2.500000 8.036000 61.640224 26.343750 -13782 2 0.000000 -1.000000 2.500000 8.036000 61.640224 26.343750 +13782 2 0.000000 -1 2.500000 8.036000 61.640224 26.343750 13783 2 0.000000 1 2.500000 10.332000 57.663435 26.343750 13784 2 0.000000 -1 2.500000 10.332000 57.663435 26.343750 13785 2 0.000000 1 2.500000 12.628000 58.989032 29.856250 @@ -13803,7 +13803,7 @@ Atoms 13787 2 0.000000 1 2.500000 14.924000 62.965820 29.856250 13788 2 0.000000 -1 2.500000 14.924000 62.965820 29.856250 13789 2 0.000000 1 2.500000 8.036000 61.640224 33.368750 -13790 2 0.000000 -1.000000 2.500000 8.036000 61.640224 33.368750 +13790 2 0.000000 -1 2.500000 8.036000 61.640224 33.368750 13791 2 0.000000 1 2.500000 10.332000 57.663435 33.368750 13792 2 0.000000 -1 2.500000 10.332000 57.663435 33.368750 13793 2 0.000000 1 2.500000 12.628000 58.989032 36.881250 @@ -13811,7 +13811,7 @@ Atoms 13795 2 0.000000 1 2.500000 14.924000 62.965820 36.881250 13796 2 0.000000 -1 2.500000 14.924000 62.965820 36.881250 13797 2 0.000000 1 2.500000 8.036000 61.640224 40.393750 -13798 2 0.000000 -1.000000 2.500000 8.036000 61.640224 40.393750 +13798 2 0.000000 -1 2.500000 8.036000 61.640224 40.393750 13799 2 0.000000 1 2.500000 10.332000 57.663435 40.393750 13800 2 0.000000 -1 2.500000 10.332000 57.663435 40.393750 13801 2 0.000000 1 2.500000 12.628000 58.989032 43.906250 @@ -13819,7 +13819,7 @@ Atoms 13803 2 0.000000 1 2.500000 14.924000 62.965820 43.906250 13804 2 0.000000 -1 2.500000 14.924000 62.965820 43.906250 13805 2 0.000000 1 2.500000 8.036000 61.640224 47.418750 -13806 2 0.000000 -1.000000 2.500000 8.036000 61.640224 47.418750 +13806 2 0.000000 -1 2.500000 8.036000 61.640224 47.418750 13807 2 0.000000 1 2.500000 10.332000 57.663435 47.418750 13808 2 0.000000 -1 2.500000 10.332000 57.663435 47.418750 13809 2 0.000000 1 2.500000 12.628000 58.989032 50.931250 @@ -13827,7 +13827,7 @@ Atoms 13811 2 0.000000 1 2.500000 14.924000 62.965820 50.931250 13812 2 0.000000 -1 2.500000 14.924000 62.965820 50.931250 13813 2 0.000000 1 2.500000 8.036000 61.640224 54.443750 -13814 2 0.000000 -1.000000 2.500000 8.036000 61.640224 54.443750 +13814 2 0.000000 -1 2.500000 8.036000 61.640224 54.443750 13815 2 0.000000 1 2.500000 10.332000 57.663435 54.443750 13816 2 0.000000 -1 2.500000 10.332000 57.663435 54.443750 13817 2 0.000000 1 2.500000 12.628000 58.989032 57.956250 @@ -13835,7 +13835,7 @@ Atoms 13819 2 0.000000 1 2.500000 14.924000 62.965820 57.956250 13820 2 0.000000 -1 2.500000 14.924000 62.965820 57.956250 13821 2 0.000000 1 2.500000 8.036000 61.640224 61.468750 -13822 2 0.000000 -1.000000 2.500000 8.036000 61.640224 61.468750 +13822 2 0.000000 -1 2.500000 8.036000 61.640224 61.468750 13823 2 0.000000 1 2.500000 10.332000 57.663435 61.468750 13824 2 0.000000 -1 2.500000 10.332000 57.663435 61.468750 13825 2 0.000000 1 2.500000 17.220000 3.313991 1.756250 @@ -13843,7 +13843,7 @@ Atoms 13827 2 0.000000 1 2.500000 19.516000 7.290779 1.756250 13828 2 0.000000 -1 2.500000 19.516000 7.290779 1.756250 13829 2 0.000000 1 2.500000 12.628000 5.965183 5.268750 -13830 2 0.000000 -1.000000 2.500000 12.628000 5.965183 5.268750 +13830 2 0.000000 -1 2.500000 12.628000 5.965183 5.268750 13831 2 0.000000 1 2.500000 14.924000 1.988394 5.268750 13832 2 0.000000 -1 2.500000 14.924000 1.988394 5.268750 13833 2 0.000000 1 2.500000 17.220000 3.313991 8.781250 @@ -13851,7 +13851,7 @@ Atoms 13835 2 0.000000 1 2.500000 19.516000 7.290779 8.781250 13836 2 0.000000 -1 2.500000 19.516000 7.290779 8.781250 13837 2 0.000000 1 2.500000 12.628000 5.965183 12.293750 -13838 2 0.000000 -1.000000 2.500000 12.628000 5.965183 12.293750 +13838 2 0.000000 -1 2.500000 12.628000 5.965183 12.293750 13839 2 0.000000 1 2.500000 14.924000 1.988394 12.293750 13840 2 0.000000 -1 2.500000 14.924000 1.988394 12.293750 13841 2 0.000000 1 2.500000 17.220000 3.313991 15.806250 @@ -13859,7 +13859,7 @@ Atoms 13843 2 0.000000 1 2.500000 19.516000 7.290779 15.806250 13844 2 0.000000 -1 2.500000 19.516000 7.290779 15.806250 13845 2 0.000000 1 2.500000 12.628000 5.965183 19.318750 -13846 2 0.000000 -1.000000 2.500000 12.628000 5.965183 19.318750 +13846 2 0.000000 -1 2.500000 12.628000 5.965183 19.318750 13847 2 0.000000 1 2.500000 14.924000 1.988394 19.318750 13848 2 0.000000 -1 2.500000 14.924000 1.988394 19.318750 13849 2 0.000000 1 2.500000 17.220000 3.313991 22.831250 @@ -13867,7 +13867,7 @@ Atoms 13851 2 0.000000 1 2.500000 19.516000 7.290779 22.831250 13852 2 0.000000 -1 2.500000 19.516000 7.290779 22.831250 13853 2 0.000000 1 2.500000 12.628000 5.965183 26.343750 -13854 2 0.000000 -1.000000 2.500000 12.628000 5.965183 26.343750 +13854 2 0.000000 -1 2.500000 12.628000 5.965183 26.343750 13855 2 0.000000 1 2.500000 14.924000 1.988394 26.343750 13856 2 0.000000 -1 2.500000 14.924000 1.988394 26.343750 13857 2 0.000000 1 2.500000 17.220000 3.313991 29.856250 @@ -13875,7 +13875,7 @@ Atoms 13859 2 0.000000 1 2.500000 19.516000 7.290779 29.856250 13860 2 0.000000 -1 2.500000 19.516000 7.290779 29.856250 13861 2 0.000000 1 2.500000 12.628000 5.965183 33.368750 -13862 2 0.000000 -1.000000 2.500000 12.628000 5.965183 33.368750 +13862 2 0.000000 -1 2.500000 12.628000 5.965183 33.368750 13863 2 0.000000 1 2.500000 14.924000 1.988394 33.368750 13864 2 0.000000 -1 2.500000 14.924000 1.988394 33.368750 13865 2 0.000000 1 2.500000 17.220000 3.313991 36.881250 @@ -13883,7 +13883,7 @@ Atoms 13867 2 0.000000 1 2.500000 19.516000 7.290779 36.881250 13868 2 0.000000 -1 2.500000 19.516000 7.290779 36.881250 13869 2 0.000000 1 2.500000 12.628000 5.965183 40.393750 -13870 2 0.000000 -1.000000 2.500000 12.628000 5.965183 40.393750 +13870 2 0.000000 -1 2.500000 12.628000 5.965183 40.393750 13871 2 0.000000 1 2.500000 14.924000 1.988394 40.393750 13872 2 0.000000 -1 2.500000 14.924000 1.988394 40.393750 13873 2 0.000000 1 2.500000 17.220000 3.313991 43.906250 @@ -13891,7 +13891,7 @@ Atoms 13875 2 0.000000 1 2.500000 19.516000 7.290779 43.906250 13876 2 0.000000 -1 2.500000 19.516000 7.290779 43.906250 13877 2 0.000000 1 2.500000 12.628000 5.965183 47.418750 -13878 2 0.000000 -1.000000 2.500000 12.628000 5.965183 47.418750 +13878 2 0.000000 -1 2.500000 12.628000 5.965183 47.418750 13879 2 0.000000 1 2.500000 14.924000 1.988394 47.418750 13880 2 0.000000 -1 2.500000 14.924000 1.988394 47.418750 13881 2 0.000000 1 2.500000 17.220000 3.313991 50.931250 @@ -13899,7 +13899,7 @@ Atoms 13883 2 0.000000 1 2.500000 19.516000 7.290779 50.931250 13884 2 0.000000 -1 2.500000 19.516000 7.290779 50.931250 13885 2 0.000000 1 2.500000 12.628000 5.965183 54.443750 -13886 2 0.000000 -1.000000 2.500000 12.628000 5.965183 54.443750 +13886 2 0.000000 -1 2.500000 12.628000 5.965183 54.443750 13887 2 0.000000 1 2.500000 14.924000 1.988394 54.443750 13888 2 0.000000 -1 2.500000 14.924000 1.988394 54.443750 13889 2 0.000000 1 2.500000 17.220000 3.313991 57.956250 @@ -13907,7 +13907,7 @@ Atoms 13891 2 0.000000 1 2.500000 19.516000 7.290779 57.956250 13892 2 0.000000 -1 2.500000 19.516000 7.290779 57.956250 13893 2 0.000000 1 2.500000 12.628000 5.965183 61.468750 -13894 2 0.000000 -1.000000 2.500000 12.628000 5.965183 61.468750 +13894 2 0.000000 -1 2.500000 12.628000 5.965183 61.468750 13895 2 0.000000 1 2.500000 14.924000 1.988394 61.468750 13896 2 0.000000 -1 2.500000 14.924000 1.988394 61.468750 13897 2 0.000000 1 2.500000 17.220000 11.267568 1.756250 @@ -13915,7 +13915,7 @@ Atoms 13899 2 0.000000 1 2.500000 19.516000 15.244357 1.756250 13900 2 0.000000 -1 2.500000 19.516000 15.244357 1.756250 13901 2 0.000000 1 2.500000 12.628000 13.918760 5.268750 -13902 2 0.000000 -1.000000 2.500000 12.628000 13.918760 5.268750 +13902 2 0.000000 -1 2.500000 12.628000 13.918760 5.268750 13903 2 0.000000 1 2.500000 14.924000 9.941972 5.268750 13904 2 0.000000 -1 2.500000 14.924000 9.941972 5.268750 13905 2 0.000000 1 2.500000 17.220000 11.267568 8.781250 @@ -13923,7 +13923,7 @@ Atoms 13907 2 0.000000 1 2.500000 19.516000 15.244357 8.781250 13908 2 0.000000 -1 2.500000 19.516000 15.244357 8.781250 13909 2 0.000000 1 2.500000 12.628000 13.918760 12.293750 -13910 2 0.000000 -1.000000 2.500000 12.628000 13.918760 12.293750 +13910 2 0.000000 -1 2.500000 12.628000 13.918760 12.293750 13911 2 0.000000 1 2.500000 14.924000 9.941972 12.293750 13912 2 0.000000 -1 2.500000 14.924000 9.941972 12.293750 13913 2 0.000000 1 2.500000 17.220000 11.267568 15.806250 @@ -13931,7 +13931,7 @@ Atoms 13915 2 0.000000 1 2.500000 19.516000 15.244357 15.806250 13916 2 0.000000 -1 2.500000 19.516000 15.244357 15.806250 13917 2 0.000000 1 2.500000 12.628000 13.918760 19.318750 -13918 2 0.000000 -1.000000 2.500000 12.628000 13.918760 19.318750 +13918 2 0.000000 -1 2.500000 12.628000 13.918760 19.318750 13919 2 0.000000 1 2.500000 14.924000 9.941972 19.318750 13920 2 0.000000 -1 2.500000 14.924000 9.941972 19.318750 13921 2 0.000000 1 2.500000 17.220000 11.267568 22.831250 @@ -13939,7 +13939,7 @@ Atoms 13923 2 0.000000 1 2.500000 19.516000 15.244357 22.831250 13924 2 0.000000 -1 2.500000 19.516000 15.244357 22.831250 13925 2 0.000000 1 2.500000 12.628000 13.918760 26.343750 -13926 2 0.000000 -1.000000 2.500000 12.628000 13.918760 26.343750 +13926 2 0.000000 -1 2.500000 12.628000 13.918760 26.343750 13927 2 0.000000 1 2.500000 14.924000 9.941972 26.343750 13928 2 0.000000 -1 2.500000 14.924000 9.941972 26.343750 13929 2 0.000000 1 2.500000 17.220000 11.267568 29.856250 @@ -13947,7 +13947,7 @@ Atoms 13931 2 0.000000 1 2.500000 19.516000 15.244357 29.856250 13932 2 0.000000 -1 2.500000 19.516000 15.244357 29.856250 13933 2 0.000000 1 2.500000 12.628000 13.918760 33.368750 -13934 2 0.000000 -1.000000 2.500000 12.628000 13.918760 33.368750 +13934 2 0.000000 -1 2.500000 12.628000 13.918760 33.368750 13935 2 0.000000 1 2.500000 14.924000 9.941972 33.368750 13936 2 0.000000 -1 2.500000 14.924000 9.941972 33.368750 13937 2 0.000000 1 2.500000 17.220000 11.267568 36.881250 @@ -13955,7 +13955,7 @@ Atoms 13939 2 0.000000 1 2.500000 19.516000 15.244357 36.881250 13940 2 0.000000 -1 2.500000 19.516000 15.244357 36.881250 13941 2 0.000000 1 2.500000 12.628000 13.918760 40.393750 -13942 2 0.000000 -1.000000 2.500000 12.628000 13.918760 40.393750 +13942 2 0.000000 -1 2.500000 12.628000 13.918760 40.393750 13943 2 0.000000 1 2.500000 14.924000 9.941972 40.393750 13944 2 0.000000 -1 2.500000 14.924000 9.941972 40.393750 13945 2 0.000000 1 2.500000 17.220000 11.267568 43.906250 @@ -13963,7 +13963,7 @@ Atoms 13947 2 0.000000 1 2.500000 19.516000 15.244357 43.906250 13948 2 0.000000 -1 2.500000 19.516000 15.244357 43.906250 13949 2 0.000000 1 2.500000 12.628000 13.918760 47.418750 -13950 2 0.000000 -1.000000 2.500000 12.628000 13.918760 47.418750 +13950 2 0.000000 -1 2.500000 12.628000 13.918760 47.418750 13951 2 0.000000 1 2.500000 14.924000 9.941972 47.418750 13952 2 0.000000 -1 2.500000 14.924000 9.941972 47.418750 13953 2 0.000000 1 2.500000 17.220000 11.267568 50.931250 @@ -13971,7 +13971,7 @@ Atoms 13955 2 0.000000 1 2.500000 19.516000 15.244357 50.931250 13956 2 0.000000 -1 2.500000 19.516000 15.244357 50.931250 13957 2 0.000000 1 2.500000 12.628000 13.918760 54.443750 -13958 2 0.000000 -1.000000 2.500000 12.628000 13.918760 54.443750 +13958 2 0.000000 -1 2.500000 12.628000 13.918760 54.443750 13959 2 0.000000 1 2.500000 14.924000 9.941972 54.443750 13960 2 0.000000 -1 2.500000 14.924000 9.941972 54.443750 13961 2 0.000000 1 2.500000 17.220000 11.267568 57.956250 @@ -13979,7 +13979,7 @@ Atoms 13963 2 0.000000 1 2.500000 19.516000 15.244357 57.956250 13964 2 0.000000 -1 2.500000 19.516000 15.244357 57.956250 13965 2 0.000000 1 2.500000 12.628000 13.918760 61.468750 -13966 2 0.000000 -1.000000 2.500000 12.628000 13.918760 61.468750 +13966 2 0.000000 -1 2.500000 12.628000 13.918760 61.468750 13967 2 0.000000 1 2.500000 14.924000 9.941972 61.468750 13968 2 0.000000 -1 2.500000 14.924000 9.941972 61.468750 13969 2 0.000000 1 2.500000 17.220000 19.221145 1.756250 @@ -13987,7 +13987,7 @@ Atoms 13971 2 0.000000 1 2.500000 19.516000 23.197934 1.756250 13972 2 0.000000 -1 2.500000 19.516000 23.197934 1.756250 13973 2 0.000000 1 2.500000 12.628000 21.872338 5.268750 -13974 2 0.000000 -1.000000 2.500000 12.628000 21.872338 5.268750 +13974 2 0.000000 -1 2.500000 12.628000 21.872338 5.268750 13975 2 0.000000 1 2.500000 14.924000 17.895549 5.268750 13976 2 0.000000 -1 2.500000 14.924000 17.895549 5.268750 13977 2 0.000000 1 2.500000 17.220000 19.221145 8.781250 @@ -13995,7 +13995,7 @@ Atoms 13979 2 0.000000 1 2.500000 19.516000 23.197934 8.781250 13980 2 0.000000 -1 2.500000 19.516000 23.197934 8.781250 13981 2 0.000000 1 2.500000 12.628000 21.872338 12.293750 -13982 2 0.000000 -1.000000 2.500000 12.628000 21.872338 12.293750 +13982 2 0.000000 -1 2.500000 12.628000 21.872338 12.293750 13983 2 0.000000 1 2.500000 14.924000 17.895549 12.293750 13984 2 0.000000 -1 2.500000 14.924000 17.895549 12.293750 13985 2 0.000000 1 2.500000 17.220000 19.221145 15.806250 @@ -14003,7 +14003,7 @@ Atoms 13987 2 0.000000 1 2.500000 19.516000 23.197934 15.806250 13988 2 0.000000 -1 2.500000 19.516000 23.197934 15.806250 13989 2 0.000000 1 2.500000 12.628000 21.872338 19.318750 -13990 2 0.000000 -1.000000 2.500000 12.628000 21.872338 19.318750 +13990 2 0.000000 -1 2.500000 12.628000 21.872338 19.318750 13991 2 0.000000 1 2.500000 14.924000 17.895549 19.318750 13992 2 0.000000 -1 2.500000 14.924000 17.895549 19.318750 13993 2 0.000000 1 2.500000 17.220000 19.221145 22.831250 @@ -14011,7 +14011,7 @@ Atoms 13995 2 0.000000 1 2.500000 19.516000 23.197934 22.831250 13996 2 0.000000 -1 2.500000 19.516000 23.197934 22.831250 13997 2 0.000000 1 2.500000 12.628000 21.872338 26.343750 -13998 2 0.000000 -1.000000 2.500000 12.628000 21.872338 26.343750 +13998 2 0.000000 -1 2.500000 12.628000 21.872338 26.343750 13999 2 0.000000 1 2.500000 14.924000 17.895549 26.343750 14000 2 0.000000 -1 2.500000 14.924000 17.895549 26.343750 14001 2 0.000000 1 2.500000 17.220000 19.221145 29.856250 @@ -14019,7 +14019,7 @@ Atoms 14003 2 0.000000 1 2.500000 19.516000 23.197934 29.856250 14004 2 0.000000 -1 2.500000 19.516000 23.197934 29.856250 14005 2 0.000000 1 2.500000 12.628000 21.872338 33.368750 -14006 2 0.000000 -1.000000 2.500000 12.628000 21.872338 33.368750 +14006 2 0.000000 -1 2.500000 12.628000 21.872338 33.368750 14007 2 0.000000 1 2.500000 14.924000 17.895549 33.368750 14008 2 0.000000 -1 2.500000 14.924000 17.895549 33.368750 14009 2 0.000000 1 2.500000 17.220000 19.221145 36.881250 @@ -14027,7 +14027,7 @@ Atoms 14011 2 0.000000 1 2.500000 19.516000 23.197934 36.881250 14012 2 0.000000 -1 2.500000 19.516000 23.197934 36.881250 14013 2 0.000000 1 2.500000 12.628000 21.872338 40.393750 -14014 2 0.000000 -1.000000 2.500000 12.628000 21.872338 40.393750 +14014 2 0.000000 -1 2.500000 12.628000 21.872338 40.393750 14015 2 0.000000 1 2.500000 14.924000 17.895549 40.393750 14016 2 0.000000 -1 2.500000 14.924000 17.895549 40.393750 14017 2 0.000000 1 2.500000 17.220000 19.221145 43.906250 @@ -14035,7 +14035,7 @@ Atoms 14019 2 0.000000 1 2.500000 19.516000 23.197934 43.906250 14020 2 0.000000 -1 2.500000 19.516000 23.197934 43.906250 14021 2 0.000000 1 2.500000 12.628000 21.872338 47.418750 -14022 2 0.000000 -1.000000 2.500000 12.628000 21.872338 47.418750 +14022 2 0.000000 -1 2.500000 12.628000 21.872338 47.418750 14023 2 0.000000 1 2.500000 14.924000 17.895549 47.418750 14024 2 0.000000 -1 2.500000 14.924000 17.895549 47.418750 14025 2 0.000000 1 2.500000 17.220000 19.221145 50.931250 @@ -14043,7 +14043,7 @@ Atoms 14027 2 0.000000 1 2.500000 19.516000 23.197934 50.931250 14028 2 0.000000 -1 2.500000 19.516000 23.197934 50.931250 14029 2 0.000000 1 2.500000 12.628000 21.872338 54.443750 -14030 2 0.000000 -1.000000 2.500000 12.628000 21.872338 54.443750 +14030 2 0.000000 -1 2.500000 12.628000 21.872338 54.443750 14031 2 0.000000 1 2.500000 14.924000 17.895549 54.443750 14032 2 0.000000 -1 2.500000 14.924000 17.895549 54.443750 14033 2 0.000000 1 2.500000 17.220000 19.221145 57.956250 @@ -14051,7 +14051,7 @@ Atoms 14035 2 0.000000 1 2.500000 19.516000 23.197934 57.956250 14036 2 0.000000 -1 2.500000 19.516000 23.197934 57.956250 14037 2 0.000000 1 2.500000 12.628000 21.872338 61.468750 -14038 2 0.000000 -1.000000 2.500000 12.628000 21.872338 61.468750 +14038 2 0.000000 -1 2.500000 12.628000 21.872338 61.468750 14039 2 0.000000 1 2.500000 14.924000 17.895549 61.468750 14040 2 0.000000 -1 2.500000 14.924000 17.895549 61.468750 14041 2 0.000000 1 2.500000 17.220000 27.174722 1.756250 @@ -14059,7 +14059,7 @@ Atoms 14043 2 0.000000 1 2.500000 19.516000 31.151511 1.756250 14044 2 0.000000 -1 2.500000 19.516000 31.151511 1.756250 14045 2 0.000000 1 2.500000 12.628000 29.825915 5.268750 -14046 2 0.000000 -1.000000 2.500000 12.628000 29.825915 5.268750 +14046 2 0.000000 -1 2.500000 12.628000 29.825915 5.268750 14047 2 0.000000 1 2.500000 14.924000 25.849126 5.268750 14048 2 0.000000 -1 2.500000 14.924000 25.849126 5.268750 14049 2 0.000000 1 2.500000 17.220000 27.174722 8.781250 @@ -14067,7 +14067,7 @@ Atoms 14051 2 0.000000 1 2.500000 19.516000 31.151511 8.781250 14052 2 0.000000 -1 2.500000 19.516000 31.151511 8.781250 14053 2 0.000000 1 2.500000 12.628000 29.825915 12.293750 -14054 2 0.000000 -1.000000 2.500000 12.628000 29.825915 12.293750 +14054 2 0.000000 -1 2.500000 12.628000 29.825915 12.293750 14055 2 0.000000 1 2.500000 14.924000 25.849126 12.293750 14056 2 0.000000 -1 2.500000 14.924000 25.849126 12.293750 14057 2 0.000000 1 2.500000 17.220000 27.174722 15.806250 @@ -14075,7 +14075,7 @@ Atoms 14059 2 0.000000 1 2.500000 19.516000 31.151511 15.806250 14060 2 0.000000 -1 2.500000 19.516000 31.151511 15.806250 14061 2 0.000000 1 2.500000 12.628000 29.825915 19.318750 -14062 2 0.000000 -1.000000 2.500000 12.628000 29.825915 19.318750 +14062 2 0.000000 -1 2.500000 12.628000 29.825915 19.318750 14063 2 0.000000 1 2.500000 14.924000 25.849126 19.318750 14064 2 0.000000 -1 2.500000 14.924000 25.849126 19.318750 14065 2 0.000000 1 2.500000 17.220000 27.174722 22.831250 @@ -14083,7 +14083,7 @@ Atoms 14067 2 0.000000 1 2.500000 19.516000 31.151511 22.831250 14068 2 0.000000 -1 2.500000 19.516000 31.151511 22.831250 14069 2 0.000000 1 2.500000 12.628000 29.825915 26.343750 -14070 2 0.000000 -1.000000 2.500000 12.628000 29.825915 26.343750 +14070 2 0.000000 -1 2.500000 12.628000 29.825915 26.343750 14071 2 0.000000 1 2.500000 14.924000 25.849126 26.343750 14072 2 0.000000 -1 2.500000 14.924000 25.849126 26.343750 14073 2 0.000000 1 2.500000 17.220000 27.174722 29.856250 @@ -14091,7 +14091,7 @@ Atoms 14075 2 0.000000 1 2.500000 19.516000 31.151511 29.856250 14076 2 0.000000 -1 2.500000 19.516000 31.151511 29.856250 14077 2 0.000000 1 2.500000 12.628000 29.825915 33.368750 -14078 2 0.000000 -1.000000 2.500000 12.628000 29.825915 33.368750 +14078 2 0.000000 -1 2.500000 12.628000 29.825915 33.368750 14079 2 0.000000 1 2.500000 14.924000 25.849126 33.368750 14080 2 0.000000 -1 2.500000 14.924000 25.849126 33.368750 14081 2 0.000000 1 2.500000 17.220000 27.174722 36.881250 @@ -14099,7 +14099,7 @@ Atoms 14083 2 0.000000 1 2.500000 19.516000 31.151511 36.881250 14084 2 0.000000 -1 2.500000 19.516000 31.151511 36.881250 14085 2 0.000000 1 2.500000 12.628000 29.825915 40.393750 -14086 2 0.000000 -1.000000 2.500000 12.628000 29.825915 40.393750 +14086 2 0.000000 -1 2.500000 12.628000 29.825915 40.393750 14087 2 0.000000 1 2.500000 14.924000 25.849126 40.393750 14088 2 0.000000 -1 2.500000 14.924000 25.849126 40.393750 14089 2 0.000000 1 2.500000 17.220000 27.174722 43.906250 @@ -14107,7 +14107,7 @@ Atoms 14091 2 0.000000 1 2.500000 19.516000 31.151511 43.906250 14092 2 0.000000 -1 2.500000 19.516000 31.151511 43.906250 14093 2 0.000000 1 2.500000 12.628000 29.825915 47.418750 -14094 2 0.000000 -1.000000 2.500000 12.628000 29.825915 47.418750 +14094 2 0.000000 -1 2.500000 12.628000 29.825915 47.418750 14095 2 0.000000 1 2.500000 14.924000 25.849126 47.418750 14096 2 0.000000 -1 2.500000 14.924000 25.849126 47.418750 14097 2 0.000000 1 2.500000 17.220000 27.174722 50.931250 @@ -14115,7 +14115,7 @@ Atoms 14099 2 0.000000 1 2.500000 19.516000 31.151511 50.931250 14100 2 0.000000 -1 2.500000 19.516000 31.151511 50.931250 14101 2 0.000000 1 2.500000 12.628000 29.825915 54.443750 -14102 2 0.000000 -1.000000 2.500000 12.628000 29.825915 54.443750 +14102 2 0.000000 -1 2.500000 12.628000 29.825915 54.443750 14103 2 0.000000 1 2.500000 14.924000 25.849126 54.443750 14104 2 0.000000 -1 2.500000 14.924000 25.849126 54.443750 14105 2 0.000000 1 2.500000 17.220000 27.174722 57.956250 @@ -14123,7 +14123,7 @@ Atoms 14107 2 0.000000 1 2.500000 19.516000 31.151511 57.956250 14108 2 0.000000 -1 2.500000 19.516000 31.151511 57.956250 14109 2 0.000000 1 2.500000 12.628000 29.825915 61.468750 -14110 2 0.000000 -1.000000 2.500000 12.628000 29.825915 61.468750 +14110 2 0.000000 -1 2.500000 12.628000 29.825915 61.468750 14111 2 0.000000 1 2.500000 14.924000 25.849126 61.468750 14112 2 0.000000 -1 2.500000 14.924000 25.849126 61.468750 14113 2 0.000000 1 2.500000 17.220000 35.128300 1.756250 @@ -14131,7 +14131,7 @@ Atoms 14115 2 0.000000 1 2.500000 19.516000 39.105088 1.756250 14116 2 0.000000 -1 2.500000 19.516000 39.105088 1.756250 14117 2 0.000000 1 2.500000 12.628000 37.779492 5.268750 -14118 2 0.000000 -1.000000 2.500000 12.628000 37.779492 5.268750 +14118 2 0.000000 -1 2.500000 12.628000 37.779492 5.268750 14119 2 0.000000 1 2.500000 14.924000 33.802704 5.268750 14120 2 0.000000 -1 2.500000 14.924000 33.802704 5.268750 14121 2 0.000000 1 2.500000 17.220000 35.128300 8.781250 @@ -14139,7 +14139,7 @@ Atoms 14123 2 0.000000 1 2.500000 19.516000 39.105088 8.781250 14124 2 0.000000 -1 2.500000 19.516000 39.105088 8.781250 14125 2 0.000000 1 2.500000 12.628000 37.779492 12.293750 -14126 2 0.000000 -1.000000 2.500000 12.628000 37.779492 12.293750 +14126 2 0.000000 -1 2.500000 12.628000 37.779492 12.293750 14127 2 0.000000 1 2.500000 14.924000 33.802704 12.293750 14128 2 0.000000 -1 2.500000 14.924000 33.802704 12.293750 14129 2 0.000000 1 2.500000 17.220000 35.128300 15.806250 @@ -14147,7 +14147,7 @@ Atoms 14131 2 0.000000 1 2.500000 19.516000 39.105088 15.806250 14132 2 0.000000 -1 2.500000 19.516000 39.105088 15.806250 14133 2 0.000000 1 2.500000 12.628000 37.779492 19.318750 -14134 2 0.000000 -1.000000 2.500000 12.628000 37.779492 19.318750 +14134 2 0.000000 -1 2.500000 12.628000 37.779492 19.318750 14135 2 0.000000 1 2.500000 14.924000 33.802704 19.318750 14136 2 0.000000 -1 2.500000 14.924000 33.802704 19.318750 14137 2 0.000000 1 2.500000 17.220000 35.128300 22.831250 @@ -14155,7 +14155,7 @@ Atoms 14139 2 0.000000 1 2.500000 19.516000 39.105088 22.831250 14140 2 0.000000 -1 2.500000 19.516000 39.105088 22.831250 14141 2 0.000000 1 2.500000 12.628000 37.779492 26.343750 -14142 2 0.000000 -1.000000 2.500000 12.628000 37.779492 26.343750 +14142 2 0.000000 -1 2.500000 12.628000 37.779492 26.343750 14143 2 0.000000 1 2.500000 14.924000 33.802704 26.343750 14144 2 0.000000 -1 2.500000 14.924000 33.802704 26.343750 14145 2 0.000000 1 2.500000 17.220000 35.128300 29.856250 @@ -14163,7 +14163,7 @@ Atoms 14147 2 0.000000 1 2.500000 19.516000 39.105088 29.856250 14148 2 0.000000 -1 2.500000 19.516000 39.105088 29.856250 14149 2 0.000000 1 2.500000 12.628000 37.779492 33.368750 -14150 2 0.000000 -1.000000 2.500000 12.628000 37.779492 33.368750 +14150 2 0.000000 -1 2.500000 12.628000 37.779492 33.368750 14151 2 0.000000 1 2.500000 14.924000 33.802704 33.368750 14152 2 0.000000 -1 2.500000 14.924000 33.802704 33.368750 14153 2 0.000000 1 2.500000 17.220000 35.128300 36.881250 @@ -14171,7 +14171,7 @@ Atoms 14155 2 0.000000 1 2.500000 19.516000 39.105088 36.881250 14156 2 0.000000 -1 2.500000 19.516000 39.105088 36.881250 14157 2 0.000000 1 2.500000 12.628000 37.779492 40.393750 -14158 2 0.000000 -1.000000 2.500000 12.628000 37.779492 40.393750 +14158 2 0.000000 -1 2.500000 12.628000 37.779492 40.393750 14159 2 0.000000 1 2.500000 14.924000 33.802704 40.393750 14160 2 0.000000 -1 2.500000 14.924000 33.802704 40.393750 14161 2 0.000000 1 2.500000 17.220000 35.128300 43.906250 @@ -14179,7 +14179,7 @@ Atoms 14163 2 0.000000 1 2.500000 19.516000 39.105088 43.906250 14164 2 0.000000 -1 2.500000 19.516000 39.105088 43.906250 14165 2 0.000000 1 2.500000 12.628000 37.779492 47.418750 -14166 2 0.000000 -1.000000 2.500000 12.628000 37.779492 47.418750 +14166 2 0.000000 -1 2.500000 12.628000 37.779492 47.418750 14167 2 0.000000 1 2.500000 14.924000 33.802704 47.418750 14168 2 0.000000 -1 2.500000 14.924000 33.802704 47.418750 14169 2 0.000000 1 2.500000 17.220000 35.128300 50.931250 @@ -14187,7 +14187,7 @@ Atoms 14171 2 0.000000 1 2.500000 19.516000 39.105088 50.931250 14172 2 0.000000 -1 2.500000 19.516000 39.105088 50.931250 14173 2 0.000000 1 2.500000 12.628000 37.779492 54.443750 -14174 2 0.000000 -1.000000 2.500000 12.628000 37.779492 54.443750 +14174 2 0.000000 -1 2.500000 12.628000 37.779492 54.443750 14175 2 0.000000 1 2.500000 14.924000 33.802704 54.443750 14176 2 0.000000 -1 2.500000 14.924000 33.802704 54.443750 14177 2 0.000000 1 2.500000 17.220000 35.128300 57.956250 @@ -14195,7 +14195,7 @@ Atoms 14179 2 0.000000 1 2.500000 19.516000 39.105088 57.956250 14180 2 0.000000 -1 2.500000 19.516000 39.105088 57.956250 14181 2 0.000000 1 2.500000 12.628000 37.779492 61.468750 -14182 2 0.000000 -1.000000 2.500000 12.628000 37.779492 61.468750 +14182 2 0.000000 -1 2.500000 12.628000 37.779492 61.468750 14183 2 0.000000 1 2.500000 14.924000 33.802704 61.468750 14184 2 0.000000 -1 2.500000 14.924000 33.802704 61.468750 14185 2 0.000000 1 2.500000 17.220000 43.081877 1.756250 @@ -14203,7 +14203,7 @@ Atoms 14187 2 0.000000 1 2.500000 19.516000 47.058666 1.756250 14188 2 0.000000 -1 2.500000 19.516000 47.058666 1.756250 14189 2 0.000000 1 2.500000 12.628000 45.733070 5.268750 -14190 2 0.000000 -1.000000 2.500000 12.628000 45.733070 5.268750 +14190 2 0.000000 -1 2.500000 12.628000 45.733070 5.268750 14191 2 0.000000 1 2.500000 14.924000 41.756281 5.268750 14192 2 0.000000 -1 2.500000 14.924000 41.756281 5.268750 14193 2 0.000000 1 2.500000 17.220000 43.081877 8.781250 @@ -14211,7 +14211,7 @@ Atoms 14195 2 0.000000 1 2.500000 19.516000 47.058666 8.781250 14196 2 0.000000 -1 2.500000 19.516000 47.058666 8.781250 14197 2 0.000000 1 2.500000 12.628000 45.733070 12.293750 -14198 2 0.000000 -1.000000 2.500000 12.628000 45.733070 12.293750 +14198 2 0.000000 -1 2.500000 12.628000 45.733070 12.293750 14199 2 0.000000 1 2.500000 14.924000 41.756281 12.293750 14200 2 0.000000 -1 2.500000 14.924000 41.756281 12.293750 14201 2 0.000000 1 2.500000 17.220000 43.081877 15.806250 @@ -14219,7 +14219,7 @@ Atoms 14203 2 0.000000 1 2.500000 19.516000 47.058666 15.806250 14204 2 0.000000 -1 2.500000 19.516000 47.058666 15.806250 14205 2 0.000000 1 2.500000 12.628000 45.733070 19.318750 -14206 2 0.000000 -1.000000 2.500000 12.628000 45.733070 19.318750 +14206 2 0.000000 -1 2.500000 12.628000 45.733070 19.318750 14207 2 0.000000 1 2.500000 14.924000 41.756281 19.318750 14208 2 0.000000 -1 2.500000 14.924000 41.756281 19.318750 14209 2 0.000000 1 2.500000 17.220000 43.081877 22.831250 @@ -14227,7 +14227,7 @@ Atoms 14211 2 0.000000 1 2.500000 19.516000 47.058666 22.831250 14212 2 0.000000 -1 2.500000 19.516000 47.058666 22.831250 14213 2 0.000000 1 2.500000 12.628000 45.733070 26.343750 -14214 2 0.000000 -1.000000 2.500000 12.628000 45.733070 26.343750 +14214 2 0.000000 -1 2.500000 12.628000 45.733070 26.343750 14215 2 0.000000 1 2.500000 14.924000 41.756281 26.343750 14216 2 0.000000 -1 2.500000 14.924000 41.756281 26.343750 14217 2 0.000000 1 2.500000 17.220000 43.081877 29.856250 @@ -14235,7 +14235,7 @@ Atoms 14219 2 0.000000 1 2.500000 19.516000 47.058666 29.856250 14220 2 0.000000 -1 2.500000 19.516000 47.058666 29.856250 14221 2 0.000000 1 2.500000 12.628000 45.733070 33.368750 -14222 2 0.000000 -1.000000 2.500000 12.628000 45.733070 33.368750 +14222 2 0.000000 -1 2.500000 12.628000 45.733070 33.368750 14223 2 0.000000 1 2.500000 14.924000 41.756281 33.368750 14224 2 0.000000 -1 2.500000 14.924000 41.756281 33.368750 14225 2 0.000000 1 2.500000 17.220000 43.081877 36.881250 @@ -14243,7 +14243,7 @@ Atoms 14227 2 0.000000 1 2.500000 19.516000 47.058666 36.881250 14228 2 0.000000 -1 2.500000 19.516000 47.058666 36.881250 14229 2 0.000000 1 2.500000 12.628000 45.733070 40.393750 -14230 2 0.000000 -1.000000 2.500000 12.628000 45.733070 40.393750 +14230 2 0.000000 -1 2.500000 12.628000 45.733070 40.393750 14231 2 0.000000 1 2.500000 14.924000 41.756281 40.393750 14232 2 0.000000 -1 2.500000 14.924000 41.756281 40.393750 14233 2 0.000000 1 2.500000 17.220000 43.081877 43.906250 @@ -14251,7 +14251,7 @@ Atoms 14235 2 0.000000 1 2.500000 19.516000 47.058666 43.906250 14236 2 0.000000 -1 2.500000 19.516000 47.058666 43.906250 14237 2 0.000000 1 2.500000 12.628000 45.733070 47.418750 -14238 2 0.000000 -1.000000 2.500000 12.628000 45.733070 47.418750 +14238 2 0.000000 -1 2.500000 12.628000 45.733070 47.418750 14239 2 0.000000 1 2.500000 14.924000 41.756281 47.418750 14240 2 0.000000 -1 2.500000 14.924000 41.756281 47.418750 14241 2 0.000000 1 2.500000 17.220000 43.081877 50.931250 @@ -14259,7 +14259,7 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-14275,7 +14275,7 @@ Atoms 14259 2 0.000000 1 2.500000 19.516000 55.012243 1.756250 14260 2 0.000000 -1 2.500000 19.516000 55.012243 1.756250 14261 2 0.000000 1 2.500000 12.628000 53.686647 5.268750 -14262 2 0.000000 -1.000000 2.500000 12.628000 53.686647 5.268750 +14262 2 0.000000 -1 2.500000 12.628000 53.686647 5.268750 14263 2 0.000000 1 2.500000 14.924000 49.709858 5.268750 14264 2 0.000000 -1 2.500000 14.924000 49.709858 5.268750 14265 2 0.000000 1 2.500000 17.220000 51.035454 8.781250 @@ -14283,7 +14283,7 @@ Atoms 14267 2 0.000000 1 2.500000 19.516000 55.012243 8.781250 14268 2 0.000000 -1 2.500000 19.516000 55.012243 8.781250 14269 2 0.000000 1 2.500000 12.628000 53.686647 12.293750 -14270 2 0.000000 -1.000000 2.500000 12.628000 53.686647 12.293750 +14270 2 0.000000 -1 2.500000 12.628000 53.686647 12.293750 14271 2 0.000000 1 2.500000 14.924000 49.709858 12.293750 14272 2 0.000000 -1 2.500000 14.924000 49.709858 12.293750 14273 2 0.000000 1 2.500000 17.220000 51.035454 15.806250 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51.035454 29.856250 @@ -14307,7 +14307,7 @@ Atoms 14291 2 0.000000 1 2.500000 19.516000 55.012243 29.856250 14292 2 0.000000 -1 2.500000 19.516000 55.012243 29.856250 14293 2 0.000000 1 2.500000 12.628000 53.686647 33.368750 -14294 2 0.000000 -1.000000 2.500000 12.628000 53.686647 33.368750 +14294 2 0.000000 -1 2.500000 12.628000 53.686647 33.368750 14295 2 0.000000 1 2.500000 14.924000 49.709858 33.368750 14296 2 0.000000 -1 2.500000 14.924000 49.709858 33.368750 14297 2 0.000000 1 2.500000 17.220000 51.035454 36.881250 @@ -14315,7 +14315,7 @@ Atoms 14299 2 0.000000 1 2.500000 19.516000 55.012243 36.881250 14300 2 0.000000 -1 2.500000 19.516000 55.012243 36.881250 14301 2 0.000000 1 2.500000 12.628000 53.686647 40.393750 -14302 2 0.000000 -1.000000 2.500000 12.628000 53.686647 40.393750 +14302 2 0.000000 -1 2.500000 12.628000 53.686647 40.393750 14303 2 0.000000 1 2.500000 14.924000 49.709858 40.393750 14304 2 0.000000 -1 2.500000 14.924000 49.709858 40.393750 14305 2 0.000000 1 2.500000 17.220000 51.035454 43.906250 @@ -14323,7 +14323,7 @@ Atoms 14307 2 0.000000 1 2.500000 19.516000 55.012243 43.906250 14308 2 0.000000 -1 2.500000 19.516000 55.012243 43.906250 14309 2 0.000000 1 2.500000 12.628000 53.686647 47.418750 -14310 2 0.000000 -1.000000 2.500000 12.628000 53.686647 47.418750 +14310 2 0.000000 -1 2.500000 12.628000 53.686647 47.418750 14311 2 0.000000 1 2.500000 14.924000 49.709858 47.418750 14312 2 0.000000 -1 2.500000 14.924000 49.709858 47.418750 14313 2 0.000000 1 2.500000 17.220000 51.035454 50.931250 @@ -14331,7 +14331,7 @@ Atoms 14315 2 0.000000 1 2.500000 19.516000 55.012243 50.931250 14316 2 0.000000 -1 2.500000 19.516000 55.012243 50.931250 14317 2 0.000000 1 2.500000 12.628000 53.686647 54.443750 -14318 2 0.000000 -1.000000 2.500000 12.628000 53.686647 54.443750 +14318 2 0.000000 -1 2.500000 12.628000 53.686647 54.443750 14319 2 0.000000 1 2.500000 14.924000 49.709858 54.443750 14320 2 0.000000 -1 2.500000 14.924000 49.709858 54.443750 14321 2 0.000000 1 2.500000 17.220000 51.035454 57.956250 @@ -14339,7 +14339,7 @@ Atoms 14323 2 0.000000 1 2.500000 19.516000 55.012243 57.956250 14324 2 0.000000 -1 2.500000 19.516000 55.012243 57.956250 14325 2 0.000000 1 2.500000 12.628000 53.686647 61.468750 -14326 2 0.000000 -1.000000 2.500000 12.628000 53.686647 61.468750 +14326 2 0.000000 -1 2.500000 12.628000 53.686647 61.468750 14327 2 0.000000 1 2.500000 14.924000 49.709858 61.468750 14328 2 0.000000 -1 2.500000 14.924000 49.709858 61.468750 14329 2 0.000000 1 2.500000 17.220000 58.989032 1.756250 @@ -14347,7 +14347,7 @@ Atoms 14331 2 0.000000 1 2.500000 19.516000 62.965820 1.756250 14332 2 0.000000 -1 2.500000 19.516000 62.965820 1.756250 14333 2 0.000000 1 2.500000 12.628000 61.640224 5.268750 -14334 2 0.000000 -1.000000 2.500000 12.628000 61.640224 5.268750 +14334 2 0.000000 -1 2.500000 12.628000 61.640224 5.268750 14335 2 0.000000 1 2.500000 14.924000 57.663435 5.268750 14336 2 0.000000 -1 2.500000 14.924000 57.663435 5.268750 14337 2 0.000000 1 2.500000 17.220000 58.989032 8.781250 @@ -14355,7 +14355,7 @@ Atoms 14339 2 0.000000 1 2.500000 19.516000 62.965820 8.781250 14340 2 0.000000 -1 2.500000 19.516000 62.965820 8.781250 14341 2 0.000000 1 2.500000 12.628000 61.640224 12.293750 -14342 2 0.000000 -1.000000 2.500000 12.628000 61.640224 12.293750 +14342 2 0.000000 -1 2.500000 12.628000 61.640224 12.293750 14343 2 0.000000 1 2.500000 14.924000 57.663435 12.293750 14344 2 0.000000 -1 2.500000 14.924000 57.663435 12.293750 14345 2 0.000000 1 2.500000 17.220000 58.989032 15.806250 @@ -14363,7 +14363,7 @@ Atoms 14347 2 0.000000 1 2.500000 19.516000 62.965820 15.806250 14348 2 0.000000 -1 2.500000 19.516000 62.965820 15.806250 14349 2 0.000000 1 2.500000 12.628000 61.640224 19.318750 -14350 2 0.000000 -1.000000 2.500000 12.628000 61.640224 19.318750 +14350 2 0.000000 -1 2.500000 12.628000 61.640224 19.318750 14351 2 0.000000 1 2.500000 14.924000 57.663435 19.318750 14352 2 0.000000 -1 2.500000 14.924000 57.663435 19.318750 14353 2 0.000000 1 2.500000 17.220000 58.989032 22.831250 @@ -14371,7 +14371,7 @@ Atoms 14355 2 0.000000 1 2.500000 19.516000 62.965820 22.831250 14356 2 0.000000 -1 2.500000 19.516000 62.965820 22.831250 14357 2 0.000000 1 2.500000 12.628000 61.640224 26.343750 -14358 2 0.000000 -1.000000 2.500000 12.628000 61.640224 26.343750 +14358 2 0.000000 -1 2.500000 12.628000 61.640224 26.343750 14359 2 0.000000 1 2.500000 14.924000 57.663435 26.343750 14360 2 0.000000 -1 2.500000 14.924000 57.663435 26.343750 14361 2 0.000000 1 2.500000 17.220000 58.989032 29.856250 @@ -14379,7 +14379,7 @@ Atoms 14363 2 0.000000 1 2.500000 19.516000 62.965820 29.856250 14364 2 0.000000 -1 2.500000 19.516000 62.965820 29.856250 14365 2 0.000000 1 2.500000 12.628000 61.640224 33.368750 -14366 2 0.000000 -1.000000 2.500000 12.628000 61.640224 33.368750 +14366 2 0.000000 -1 2.500000 12.628000 61.640224 33.368750 14367 2 0.000000 1 2.500000 14.924000 57.663435 33.368750 14368 2 0.000000 -1 2.500000 14.924000 57.663435 33.368750 14369 2 0.000000 1 2.500000 17.220000 58.989032 36.881250 @@ -14387,7 +14387,7 @@ Atoms 14371 2 0.000000 1 2.500000 19.516000 62.965820 36.881250 14372 2 0.000000 -1 2.500000 19.516000 62.965820 36.881250 14373 2 0.000000 1 2.500000 12.628000 61.640224 40.393750 -14374 2 0.000000 -1.000000 2.500000 12.628000 61.640224 40.393750 +14374 2 0.000000 -1 2.500000 12.628000 61.640224 40.393750 14375 2 0.000000 1 2.500000 14.924000 57.663435 40.393750 14376 2 0.000000 -1 2.500000 14.924000 57.663435 40.393750 14377 2 0.000000 1 2.500000 17.220000 58.989032 43.906250 @@ -14395,7 +14395,7 @@ Atoms 14379 2 0.000000 1 2.500000 19.516000 62.965820 43.906250 14380 2 0.000000 -1 2.500000 19.516000 62.965820 43.906250 14381 2 0.000000 1 2.500000 12.628000 61.640224 47.418750 -14382 2 0.000000 -1.000000 2.500000 12.628000 61.640224 47.418750 +14382 2 0.000000 -1 2.500000 12.628000 61.640224 47.418750 14383 2 0.000000 1 2.500000 14.924000 57.663435 47.418750 14384 2 0.000000 -1 2.500000 14.924000 57.663435 47.418750 14385 2 0.000000 1 2.500000 17.220000 58.989032 50.931250 @@ -14403,7 +14403,7 @@ Atoms 14387 2 0.000000 1 2.500000 19.516000 62.965820 50.931250 14388 2 0.000000 -1 2.500000 19.516000 62.965820 50.931250 14389 2 0.000000 1 2.500000 12.628000 61.640224 54.443750 -14390 2 0.000000 -1.000000 2.500000 12.628000 61.640224 54.443750 +14390 2 0.000000 -1 2.500000 12.628000 61.640224 54.443750 14391 2 0.000000 1 2.500000 14.924000 57.663435 54.443750 14392 2 0.000000 -1 2.500000 14.924000 57.663435 54.443750 14393 2 0.000000 1 2.500000 17.220000 58.989032 57.956250 @@ -14411,7 +14411,7 @@ Atoms 14395 2 0.000000 1 2.500000 19.516000 62.965820 57.956250 14396 2 0.000000 -1 2.500000 19.516000 62.965820 57.956250 14397 2 0.000000 1 2.500000 12.628000 61.640224 61.468750 -14398 2 0.000000 -1.000000 2.500000 12.628000 61.640224 61.468750 +14398 2 0.000000 -1 2.500000 12.628000 61.640224 61.468750 14399 2 0.000000 1 2.500000 14.924000 57.663435 61.468750 14400 2 0.000000 -1 2.500000 14.924000 57.663435 61.468750 14401 2 0.000000 1 2.500000 21.812000 3.313991 1.756250 @@ -14419,7 +14419,7 @@ Atoms 14403 2 0.000000 1 2.500000 24.108000 7.290779 1.756250 14404 2 0.000000 -1 2.500000 24.108000 7.290779 1.756250 14405 2 0.000000 1 2.500000 17.220000 5.965183 5.268750 -14406 2 0.000000 -1.000000 2.500000 17.220000 5.965183 5.268750 +14406 2 0.000000 -1 2.500000 17.220000 5.965183 5.268750 14407 2 0.000000 1 2.500000 19.516000 1.988394 5.268750 14408 2 0.000000 -1 2.500000 19.516000 1.988394 5.268750 14409 2 0.000000 1 2.500000 21.812000 3.313991 8.781250 @@ -14427,7 +14427,7 @@ Atoms 14411 2 0.000000 1 2.500000 24.108000 7.290779 8.781250 14412 2 0.000000 -1 2.500000 24.108000 7.290779 8.781250 14413 2 0.000000 1 2.500000 17.220000 5.965183 12.293750 -14414 2 0.000000 -1.000000 2.500000 17.220000 5.965183 12.293750 +14414 2 0.000000 -1 2.500000 17.220000 5.965183 12.293750 14415 2 0.000000 1 2.500000 19.516000 1.988394 12.293750 14416 2 0.000000 -1 2.500000 19.516000 1.988394 12.293750 14417 2 0.000000 1 2.500000 21.812000 3.313991 15.806250 @@ -14435,7 +14435,7 @@ Atoms 14419 2 0.000000 1 2.500000 24.108000 7.290779 15.806250 14420 2 0.000000 -1 2.500000 24.108000 7.290779 15.806250 14421 2 0.000000 1 2.500000 17.220000 5.965183 19.318750 -14422 2 0.000000 -1.000000 2.500000 17.220000 5.965183 19.318750 +14422 2 0.000000 -1 2.500000 17.220000 5.965183 19.318750 14423 2 0.000000 1 2.500000 19.516000 1.988394 19.318750 14424 2 0.000000 -1 2.500000 19.516000 1.988394 19.318750 14425 2 0.000000 1 2.500000 21.812000 3.313991 22.831250 @@ -14443,7 +14443,7 @@ Atoms 14427 2 0.000000 1 2.500000 24.108000 7.290779 22.831250 14428 2 0.000000 -1 2.500000 24.108000 7.290779 22.831250 14429 2 0.000000 1 2.500000 17.220000 5.965183 26.343750 -14430 2 0.000000 -1.000000 2.500000 17.220000 5.965183 26.343750 +14430 2 0.000000 -1 2.500000 17.220000 5.965183 26.343750 14431 2 0.000000 1 2.500000 19.516000 1.988394 26.343750 14432 2 0.000000 -1 2.500000 19.516000 1.988394 26.343750 14433 2 0.000000 1 2.500000 21.812000 3.313991 29.856250 @@ -14451,7 +14451,7 @@ Atoms 14435 2 0.000000 1 2.500000 24.108000 7.290779 29.856250 14436 2 0.000000 -1 2.500000 24.108000 7.290779 29.856250 14437 2 0.000000 1 2.500000 17.220000 5.965183 33.368750 -14438 2 0.000000 -1.000000 2.500000 17.220000 5.965183 33.368750 +14438 2 0.000000 -1 2.500000 17.220000 5.965183 33.368750 14439 2 0.000000 1 2.500000 19.516000 1.988394 33.368750 14440 2 0.000000 -1 2.500000 19.516000 1.988394 33.368750 14441 2 0.000000 1 2.500000 21.812000 3.313991 36.881250 @@ -14459,7 +14459,7 @@ Atoms 14443 2 0.000000 1 2.500000 24.108000 7.290779 36.881250 14444 2 0.000000 -1 2.500000 24.108000 7.290779 36.881250 14445 2 0.000000 1 2.500000 17.220000 5.965183 40.393750 -14446 2 0.000000 -1.000000 2.500000 17.220000 5.965183 40.393750 +14446 2 0.000000 -1 2.500000 17.220000 5.965183 40.393750 14447 2 0.000000 1 2.500000 19.516000 1.988394 40.393750 14448 2 0.000000 -1 2.500000 19.516000 1.988394 40.393750 14449 2 0.000000 1 2.500000 21.812000 3.313991 43.906250 @@ -14467,7 +14467,7 @@ Atoms 14451 2 0.000000 1 2.500000 24.108000 7.290779 43.906250 14452 2 0.000000 -1 2.500000 24.108000 7.290779 43.906250 14453 2 0.000000 1 2.500000 17.220000 5.965183 47.418750 -14454 2 0.000000 -1.000000 2.500000 17.220000 5.965183 47.418750 +14454 2 0.000000 -1 2.500000 17.220000 5.965183 47.418750 14455 2 0.000000 1 2.500000 19.516000 1.988394 47.418750 14456 2 0.000000 -1 2.500000 19.516000 1.988394 47.418750 14457 2 0.000000 1 2.500000 21.812000 3.313991 50.931250 @@ -14475,7 +14475,7 @@ Atoms 14459 2 0.000000 1 2.500000 24.108000 7.290779 50.931250 14460 2 0.000000 -1 2.500000 24.108000 7.290779 50.931250 14461 2 0.000000 1 2.500000 17.220000 5.965183 54.443750 -14462 2 0.000000 -1.000000 2.500000 17.220000 5.965183 54.443750 +14462 2 0.000000 -1 2.500000 17.220000 5.965183 54.443750 14463 2 0.000000 1 2.500000 19.516000 1.988394 54.443750 14464 2 0.000000 -1 2.500000 19.516000 1.988394 54.443750 14465 2 0.000000 1 2.500000 21.812000 3.313991 57.956250 @@ -14483,7 +14483,7 @@ Atoms 14467 2 0.000000 1 2.500000 24.108000 7.290779 57.956250 14468 2 0.000000 -1 2.500000 24.108000 7.290779 57.956250 14469 2 0.000000 1 2.500000 17.220000 5.965183 61.468750 -14470 2 0.000000 -1.000000 2.500000 17.220000 5.965183 61.468750 +14470 2 0.000000 -1 2.500000 17.220000 5.965183 61.468750 14471 2 0.000000 1 2.500000 19.516000 1.988394 61.468750 14472 2 0.000000 -1 2.500000 19.516000 1.988394 61.468750 14473 2 0.000000 1 2.500000 21.812000 11.267568 1.756250 @@ -14491,7 +14491,7 @@ Atoms 14475 2 0.000000 1 2.500000 24.108000 15.244357 1.756250 14476 2 0.000000 -1 2.500000 24.108000 15.244357 1.756250 14477 2 0.000000 1 2.500000 17.220000 13.918760 5.268750 -14478 2 0.000000 -1.000000 2.500000 17.220000 13.918760 5.268750 +14478 2 0.000000 -1 2.500000 17.220000 13.918760 5.268750 14479 2 0.000000 1 2.500000 19.516000 9.941972 5.268750 14480 2 0.000000 -1 2.500000 19.516000 9.941972 5.268750 14481 2 0.000000 1 2.500000 21.812000 11.267568 8.781250 @@ -14499,7 +14499,7 @@ Atoms 14483 2 0.000000 1 2.500000 24.108000 15.244357 8.781250 14484 2 0.000000 -1 2.500000 24.108000 15.244357 8.781250 14485 2 0.000000 1 2.500000 17.220000 13.918760 12.293750 -14486 2 0.000000 -1.000000 2.500000 17.220000 13.918760 12.293750 +14486 2 0.000000 -1 2.500000 17.220000 13.918760 12.293750 14487 2 0.000000 1 2.500000 19.516000 9.941972 12.293750 14488 2 0.000000 -1 2.500000 19.516000 9.941972 12.293750 14489 2 0.000000 1 2.500000 21.812000 11.267568 15.806250 @@ -14507,7 +14507,7 @@ Atoms 14491 2 0.000000 1 2.500000 24.108000 15.244357 15.806250 14492 2 0.000000 -1 2.500000 24.108000 15.244357 15.806250 14493 2 0.000000 1 2.500000 17.220000 13.918760 19.318750 -14494 2 0.000000 -1.000000 2.500000 17.220000 13.918760 19.318750 +14494 2 0.000000 -1 2.500000 17.220000 13.918760 19.318750 14495 2 0.000000 1 2.500000 19.516000 9.941972 19.318750 14496 2 0.000000 -1 2.500000 19.516000 9.941972 19.318750 14497 2 0.000000 1 2.500000 21.812000 11.267568 22.831250 @@ -14515,7 +14515,7 @@ Atoms 14499 2 0.000000 1 2.500000 24.108000 15.244357 22.831250 14500 2 0.000000 -1 2.500000 24.108000 15.244357 22.831250 14501 2 0.000000 1 2.500000 17.220000 13.918760 26.343750 -14502 2 0.000000 -1.000000 2.500000 17.220000 13.918760 26.343750 +14502 2 0.000000 -1 2.500000 17.220000 13.918760 26.343750 14503 2 0.000000 1 2.500000 19.516000 9.941972 26.343750 14504 2 0.000000 -1 2.500000 19.516000 9.941972 26.343750 14505 2 0.000000 1 2.500000 21.812000 11.267568 29.856250 @@ -14523,7 +14523,7 @@ Atoms 14507 2 0.000000 1 2.500000 24.108000 15.244357 29.856250 14508 2 0.000000 -1 2.500000 24.108000 15.244357 29.856250 14509 2 0.000000 1 2.500000 17.220000 13.918760 33.368750 -14510 2 0.000000 -1.000000 2.500000 17.220000 13.918760 33.368750 +14510 2 0.000000 -1 2.500000 17.220000 13.918760 33.368750 14511 2 0.000000 1 2.500000 19.516000 9.941972 33.368750 14512 2 0.000000 -1 2.500000 19.516000 9.941972 33.368750 14513 2 0.000000 1 2.500000 21.812000 11.267568 36.881250 @@ -14531,7 +14531,7 @@ Atoms 14515 2 0.000000 1 2.500000 24.108000 15.244357 36.881250 14516 2 0.000000 -1 2.500000 24.108000 15.244357 36.881250 14517 2 0.000000 1 2.500000 17.220000 13.918760 40.393750 -14518 2 0.000000 -1.000000 2.500000 17.220000 13.918760 40.393750 +14518 2 0.000000 -1 2.500000 17.220000 13.918760 40.393750 14519 2 0.000000 1 2.500000 19.516000 9.941972 40.393750 14520 2 0.000000 -1 2.500000 19.516000 9.941972 40.393750 14521 2 0.000000 1 2.500000 21.812000 11.267568 43.906250 @@ -14539,7 +14539,7 @@ Atoms 14523 2 0.000000 1 2.500000 24.108000 15.244357 43.906250 14524 2 0.000000 -1 2.500000 24.108000 15.244357 43.906250 14525 2 0.000000 1 2.500000 17.220000 13.918760 47.418750 -14526 2 0.000000 -1.000000 2.500000 17.220000 13.918760 47.418750 +14526 2 0.000000 -1 2.500000 17.220000 13.918760 47.418750 14527 2 0.000000 1 2.500000 19.516000 9.941972 47.418750 14528 2 0.000000 -1 2.500000 19.516000 9.941972 47.418750 14529 2 0.000000 1 2.500000 21.812000 11.267568 50.931250 @@ -14547,7 +14547,7 @@ Atoms 14531 2 0.000000 1 2.500000 24.108000 15.244357 50.931250 14532 2 0.000000 -1 2.500000 24.108000 15.244357 50.931250 14533 2 0.000000 1 2.500000 17.220000 13.918760 54.443750 -14534 2 0.000000 -1.000000 2.500000 17.220000 13.918760 54.443750 +14534 2 0.000000 -1 2.500000 17.220000 13.918760 54.443750 14535 2 0.000000 1 2.500000 19.516000 9.941972 54.443750 14536 2 0.000000 -1 2.500000 19.516000 9.941972 54.443750 14537 2 0.000000 1 2.500000 21.812000 11.267568 57.956250 @@ -14555,7 +14555,7 @@ Atoms 14539 2 0.000000 1 2.500000 24.108000 15.244357 57.956250 14540 2 0.000000 -1 2.500000 24.108000 15.244357 57.956250 14541 2 0.000000 1 2.500000 17.220000 13.918760 61.468750 -14542 2 0.000000 -1.000000 2.500000 17.220000 13.918760 61.468750 +14542 2 0.000000 -1 2.500000 17.220000 13.918760 61.468750 14543 2 0.000000 1 2.500000 19.516000 9.941972 61.468750 14544 2 0.000000 -1 2.500000 19.516000 9.941972 61.468750 14545 2 0.000000 1 2.500000 21.812000 19.221145 1.756250 @@ -14563,7 +14563,7 @@ Atoms 14547 2 0.000000 1 2.500000 24.108000 23.197934 1.756250 14548 2 0.000000 -1 2.500000 24.108000 23.197934 1.756250 14549 2 0.000000 1 2.500000 17.220000 21.872338 5.268750 -14550 2 0.000000 -1.000000 2.500000 17.220000 21.872338 5.268750 +14550 2 0.000000 -1 2.500000 17.220000 21.872338 5.268750 14551 2 0.000000 1 2.500000 19.516000 17.895549 5.268750 14552 2 0.000000 -1 2.500000 19.516000 17.895549 5.268750 14553 2 0.000000 1 2.500000 21.812000 19.221145 8.781250 @@ -14571,7 +14571,7 @@ Atoms 14555 2 0.000000 1 2.500000 24.108000 23.197934 8.781250 14556 2 0.000000 -1 2.500000 24.108000 23.197934 8.781250 14557 2 0.000000 1 2.500000 17.220000 21.872338 12.293750 -14558 2 0.000000 -1.000000 2.500000 17.220000 21.872338 12.293750 +14558 2 0.000000 -1 2.500000 17.220000 21.872338 12.293750 14559 2 0.000000 1 2.500000 19.516000 17.895549 12.293750 14560 2 0.000000 -1 2.500000 19.516000 17.895549 12.293750 14561 2 0.000000 1 2.500000 21.812000 19.221145 15.806250 @@ -14579,7 +14579,7 @@ Atoms 14563 2 0.000000 1 2.500000 24.108000 23.197934 15.806250 14564 2 0.000000 -1 2.500000 24.108000 23.197934 15.806250 14565 2 0.000000 1 2.500000 17.220000 21.872338 19.318750 -14566 2 0.000000 -1.000000 2.500000 17.220000 21.872338 19.318750 +14566 2 0.000000 -1 2.500000 17.220000 21.872338 19.318750 14567 2 0.000000 1 2.500000 19.516000 17.895549 19.318750 14568 2 0.000000 -1 2.500000 19.516000 17.895549 19.318750 14569 2 0.000000 1 2.500000 21.812000 19.221145 22.831250 @@ -14587,7 +14587,7 @@ Atoms 14571 2 0.000000 1 2.500000 24.108000 23.197934 22.831250 14572 2 0.000000 -1 2.500000 24.108000 23.197934 22.831250 14573 2 0.000000 1 2.500000 17.220000 21.872338 26.343750 -14574 2 0.000000 -1.000000 2.500000 17.220000 21.872338 26.343750 +14574 2 0.000000 -1 2.500000 17.220000 21.872338 26.343750 14575 2 0.000000 1 2.500000 19.516000 17.895549 26.343750 14576 2 0.000000 -1 2.500000 19.516000 17.895549 26.343750 14577 2 0.000000 1 2.500000 21.812000 19.221145 29.856250 @@ -14595,7 +14595,7 @@ Atoms 14579 2 0.000000 1 2.500000 24.108000 23.197934 29.856250 14580 2 0.000000 -1 2.500000 24.108000 23.197934 29.856250 14581 2 0.000000 1 2.500000 17.220000 21.872338 33.368750 -14582 2 0.000000 -1.000000 2.500000 17.220000 21.872338 33.368750 +14582 2 0.000000 -1 2.500000 17.220000 21.872338 33.368750 14583 2 0.000000 1 2.500000 19.516000 17.895549 33.368750 14584 2 0.000000 -1 2.500000 19.516000 17.895549 33.368750 14585 2 0.000000 1 2.500000 21.812000 19.221145 36.881250 @@ -14603,7 +14603,7 @@ Atoms 14587 2 0.000000 1 2.500000 24.108000 23.197934 36.881250 14588 2 0.000000 -1 2.500000 24.108000 23.197934 36.881250 14589 2 0.000000 1 2.500000 17.220000 21.872338 40.393750 -14590 2 0.000000 -1.000000 2.500000 17.220000 21.872338 40.393750 +14590 2 0.000000 -1 2.500000 17.220000 21.872338 40.393750 14591 2 0.000000 1 2.500000 19.516000 17.895549 40.393750 14592 2 0.000000 -1 2.500000 19.516000 17.895549 40.393750 14593 2 0.000000 1 2.500000 21.812000 19.221145 43.906250 @@ -14611,7 +14611,7 @@ Atoms 14595 2 0.000000 1 2.500000 24.108000 23.197934 43.906250 14596 2 0.000000 -1 2.500000 24.108000 23.197934 43.906250 14597 2 0.000000 1 2.500000 17.220000 21.872338 47.418750 -14598 2 0.000000 -1.000000 2.500000 17.220000 21.872338 47.418750 +14598 2 0.000000 -1 2.500000 17.220000 21.872338 47.418750 14599 2 0.000000 1 2.500000 19.516000 17.895549 47.418750 14600 2 0.000000 -1 2.500000 19.516000 17.895549 47.418750 14601 2 0.000000 1 2.500000 21.812000 19.221145 50.931250 @@ -14619,7 +14619,7 @@ Atoms 14603 2 0.000000 1 2.500000 24.108000 23.197934 50.931250 14604 2 0.000000 -1 2.500000 24.108000 23.197934 50.931250 14605 2 0.000000 1 2.500000 17.220000 21.872338 54.443750 -14606 2 0.000000 -1.000000 2.500000 17.220000 21.872338 54.443750 +14606 2 0.000000 -1 2.500000 17.220000 21.872338 54.443750 14607 2 0.000000 1 2.500000 19.516000 17.895549 54.443750 14608 2 0.000000 -1 2.500000 19.516000 17.895549 54.443750 14609 2 0.000000 1 2.500000 21.812000 19.221145 57.956250 @@ -14627,7 +14627,7 @@ Atoms 14611 2 0.000000 1 2.500000 24.108000 23.197934 57.956250 14612 2 0.000000 -1 2.500000 24.108000 23.197934 57.956250 14613 2 0.000000 1 2.500000 17.220000 21.872338 61.468750 -14614 2 0.000000 -1.000000 2.500000 17.220000 21.872338 61.468750 +14614 2 0.000000 -1 2.500000 17.220000 21.872338 61.468750 14615 2 0.000000 1 2.500000 19.516000 17.895549 61.468750 14616 2 0.000000 -1 2.500000 19.516000 17.895549 61.468750 14617 2 0.000000 1 2.500000 21.812000 27.174722 1.756250 @@ -14635,7 +14635,7 @@ Atoms 14619 2 0.000000 1 2.500000 24.108000 31.151511 1.756250 14620 2 0.000000 -1 2.500000 24.108000 31.151511 1.756250 14621 2 0.000000 1 2.500000 17.220000 29.825915 5.268750 -14622 2 0.000000 -1.000000 2.500000 17.220000 29.825915 5.268750 +14622 2 0.000000 -1 2.500000 17.220000 29.825915 5.268750 14623 2 0.000000 1 2.500000 19.516000 25.849126 5.268750 14624 2 0.000000 -1 2.500000 19.516000 25.849126 5.268750 14625 2 0.000000 1 2.500000 21.812000 27.174722 8.781250 @@ -14643,7 +14643,7 @@ Atoms 14627 2 0.000000 1 2.500000 24.108000 31.151511 8.781250 14628 2 0.000000 -1 2.500000 24.108000 31.151511 8.781250 14629 2 0.000000 1 2.500000 17.220000 29.825915 12.293750 -14630 2 0.000000 -1.000000 2.500000 17.220000 29.825915 12.293750 +14630 2 0.000000 -1 2.500000 17.220000 29.825915 12.293750 14631 2 0.000000 1 2.500000 19.516000 25.849126 12.293750 14632 2 0.000000 -1 2.500000 19.516000 25.849126 12.293750 14633 2 0.000000 1 2.500000 21.812000 27.174722 15.806250 @@ -14651,7 +14651,7 @@ Atoms 14635 2 0.000000 1 2.500000 24.108000 31.151511 15.806250 14636 2 0.000000 -1 2.500000 24.108000 31.151511 15.806250 14637 2 0.000000 1 2.500000 17.220000 29.825915 19.318750 -14638 2 0.000000 -1.000000 2.500000 17.220000 29.825915 19.318750 +14638 2 0.000000 -1 2.500000 17.220000 29.825915 19.318750 14639 2 0.000000 1 2.500000 19.516000 25.849126 19.318750 14640 2 0.000000 -1 2.500000 19.516000 25.849126 19.318750 14641 2 0.000000 1 2.500000 21.812000 27.174722 22.831250 @@ -14659,7 +14659,7 @@ Atoms 14643 2 0.000000 1 2.500000 24.108000 31.151511 22.831250 14644 2 0.000000 -1 2.500000 24.108000 31.151511 22.831250 14645 2 0.000000 1 2.500000 17.220000 29.825915 26.343750 -14646 2 0.000000 -1.000000 2.500000 17.220000 29.825915 26.343750 +14646 2 0.000000 -1 2.500000 17.220000 29.825915 26.343750 14647 2 0.000000 1 2.500000 19.516000 25.849126 26.343750 14648 2 0.000000 -1 2.500000 19.516000 25.849126 26.343750 14649 2 0.000000 1 2.500000 21.812000 27.174722 29.856250 @@ -14667,7 +14667,7 @@ Atoms 14651 2 0.000000 1 2.500000 24.108000 31.151511 29.856250 14652 2 0.000000 -1 2.500000 24.108000 31.151511 29.856250 14653 2 0.000000 1 2.500000 17.220000 29.825915 33.368750 -14654 2 0.000000 -1.000000 2.500000 17.220000 29.825915 33.368750 +14654 2 0.000000 -1 2.500000 17.220000 29.825915 33.368750 14655 2 0.000000 1 2.500000 19.516000 25.849126 33.368750 14656 2 0.000000 -1 2.500000 19.516000 25.849126 33.368750 14657 2 0.000000 1 2.500000 21.812000 27.174722 36.881250 @@ -14675,7 +14675,7 @@ Atoms 14659 2 0.000000 1 2.500000 24.108000 31.151511 36.881250 14660 2 0.000000 -1 2.500000 24.108000 31.151511 36.881250 14661 2 0.000000 1 2.500000 17.220000 29.825915 40.393750 -14662 2 0.000000 -1.000000 2.500000 17.220000 29.825915 40.393750 +14662 2 0.000000 -1 2.500000 17.220000 29.825915 40.393750 14663 2 0.000000 1 2.500000 19.516000 25.849126 40.393750 14664 2 0.000000 -1 2.500000 19.516000 25.849126 40.393750 14665 2 0.000000 1 2.500000 21.812000 27.174722 43.906250 @@ -14683,7 +14683,7 @@ Atoms 14667 2 0.000000 1 2.500000 24.108000 31.151511 43.906250 14668 2 0.000000 -1 2.500000 24.108000 31.151511 43.906250 14669 2 0.000000 1 2.500000 17.220000 29.825915 47.418750 -14670 2 0.000000 -1.000000 2.500000 17.220000 29.825915 47.418750 +14670 2 0.000000 -1 2.500000 17.220000 29.825915 47.418750 14671 2 0.000000 1 2.500000 19.516000 25.849126 47.418750 14672 2 0.000000 -1 2.500000 19.516000 25.849126 47.418750 14673 2 0.000000 1 2.500000 21.812000 27.174722 50.931250 @@ -14691,7 +14691,7 @@ Atoms 14675 2 0.000000 1 2.500000 24.108000 31.151511 50.931250 14676 2 0.000000 -1 2.500000 24.108000 31.151511 50.931250 14677 2 0.000000 1 2.500000 17.220000 29.825915 54.443750 -14678 2 0.000000 -1.000000 2.500000 17.220000 29.825915 54.443750 +14678 2 0.000000 -1 2.500000 17.220000 29.825915 54.443750 14679 2 0.000000 1 2.500000 19.516000 25.849126 54.443750 14680 2 0.000000 -1 2.500000 19.516000 25.849126 54.443750 14681 2 0.000000 1 2.500000 21.812000 27.174722 57.956250 @@ -14699,7 +14699,7 @@ Atoms 14683 2 0.000000 1 2.500000 24.108000 31.151511 57.956250 14684 2 0.000000 -1 2.500000 24.108000 31.151511 57.956250 14685 2 0.000000 1 2.500000 17.220000 29.825915 61.468750 -14686 2 0.000000 -1.000000 2.500000 17.220000 29.825915 61.468750 +14686 2 0.000000 -1 2.500000 17.220000 29.825915 61.468750 14687 2 0.000000 1 2.500000 19.516000 25.849126 61.468750 14688 2 0.000000 -1 2.500000 19.516000 25.849126 61.468750 14689 2 0.000000 1 2.500000 21.812000 35.128300 1.756250 @@ -14707,7 +14707,7 @@ Atoms 14691 2 0.000000 1 2.500000 24.108000 39.105088 1.756250 14692 2 0.000000 -1 2.500000 24.108000 39.105088 1.756250 14693 2 0.000000 1 2.500000 17.220000 37.779492 5.268750 -14694 2 0.000000 -1.000000 2.500000 17.220000 37.779492 5.268750 +14694 2 0.000000 -1 2.500000 17.220000 37.779492 5.268750 14695 2 0.000000 1 2.500000 19.516000 33.802704 5.268750 14696 2 0.000000 -1 2.500000 19.516000 33.802704 5.268750 14697 2 0.000000 1 2.500000 21.812000 35.128300 8.781250 @@ -14715,7 +14715,7 @@ Atoms 14699 2 0.000000 1 2.500000 24.108000 39.105088 8.781250 14700 2 0.000000 -1 2.500000 24.108000 39.105088 8.781250 14701 2 0.000000 1 2.500000 17.220000 37.779492 12.293750 -14702 2 0.000000 -1.000000 2.500000 17.220000 37.779492 12.293750 +14702 2 0.000000 -1 2.500000 17.220000 37.779492 12.293750 14703 2 0.000000 1 2.500000 19.516000 33.802704 12.293750 14704 2 0.000000 -1 2.500000 19.516000 33.802704 12.293750 14705 2 0.000000 1 2.500000 21.812000 35.128300 15.806250 @@ -14723,7 +14723,7 @@ Atoms 14707 2 0.000000 1 2.500000 24.108000 39.105088 15.806250 14708 2 0.000000 -1 2.500000 24.108000 39.105088 15.806250 14709 2 0.000000 1 2.500000 17.220000 37.779492 19.318750 -14710 2 0.000000 -1.000000 2.500000 17.220000 37.779492 19.318750 +14710 2 0.000000 -1 2.500000 17.220000 37.779492 19.318750 14711 2 0.000000 1 2.500000 19.516000 33.802704 19.318750 14712 2 0.000000 -1 2.500000 19.516000 33.802704 19.318750 14713 2 0.000000 1 2.500000 21.812000 35.128300 22.831250 @@ -14731,7 +14731,7 @@ Atoms 14715 2 0.000000 1 2.500000 24.108000 39.105088 22.831250 14716 2 0.000000 -1 2.500000 24.108000 39.105088 22.831250 14717 2 0.000000 1 2.500000 17.220000 37.779492 26.343750 -14718 2 0.000000 -1.000000 2.500000 17.220000 37.779492 26.343750 +14718 2 0.000000 -1 2.500000 17.220000 37.779492 26.343750 14719 2 0.000000 1 2.500000 19.516000 33.802704 26.343750 14720 2 0.000000 -1 2.500000 19.516000 33.802704 26.343750 14721 2 0.000000 1 2.500000 21.812000 35.128300 29.856250 @@ -14739,7 +14739,7 @@ Atoms 14723 2 0.000000 1 2.500000 24.108000 39.105088 29.856250 14724 2 0.000000 -1 2.500000 24.108000 39.105088 29.856250 14725 2 0.000000 1 2.500000 17.220000 37.779492 33.368750 -14726 2 0.000000 -1.000000 2.500000 17.220000 37.779492 33.368750 +14726 2 0.000000 -1 2.500000 17.220000 37.779492 33.368750 14727 2 0.000000 1 2.500000 19.516000 33.802704 33.368750 14728 2 0.000000 -1 2.500000 19.516000 33.802704 33.368750 14729 2 0.000000 1 2.500000 21.812000 35.128300 36.881250 @@ -14747,7 +14747,7 @@ Atoms 14731 2 0.000000 1 2.500000 24.108000 39.105088 36.881250 14732 2 0.000000 -1 2.500000 24.108000 39.105088 36.881250 14733 2 0.000000 1 2.500000 17.220000 37.779492 40.393750 -14734 2 0.000000 -1.000000 2.500000 17.220000 37.779492 40.393750 +14734 2 0.000000 -1 2.500000 17.220000 37.779492 40.393750 14735 2 0.000000 1 2.500000 19.516000 33.802704 40.393750 14736 2 0.000000 -1 2.500000 19.516000 33.802704 40.393750 14737 2 0.000000 1 2.500000 21.812000 35.128300 43.906250 @@ -14755,7 +14755,7 @@ Atoms 14739 2 0.000000 1 2.500000 24.108000 39.105088 43.906250 14740 2 0.000000 -1 2.500000 24.108000 39.105088 43.906250 14741 2 0.000000 1 2.500000 17.220000 37.779492 47.418750 -14742 2 0.000000 -1.000000 2.500000 17.220000 37.779492 47.418750 +14742 2 0.000000 -1 2.500000 17.220000 37.779492 47.418750 14743 2 0.000000 1 2.500000 19.516000 33.802704 47.418750 14744 2 0.000000 -1 2.500000 19.516000 33.802704 47.418750 14745 2 0.000000 1 2.500000 21.812000 35.128300 50.931250 @@ -14763,7 +14763,7 @@ Atoms 14747 2 0.000000 1 2.500000 24.108000 39.105088 50.931250 14748 2 0.000000 -1 2.500000 24.108000 39.105088 50.931250 14749 2 0.000000 1 2.500000 17.220000 37.779492 54.443750 -14750 2 0.000000 -1.000000 2.500000 17.220000 37.779492 54.443750 +14750 2 0.000000 -1 2.500000 17.220000 37.779492 54.443750 14751 2 0.000000 1 2.500000 19.516000 33.802704 54.443750 14752 2 0.000000 -1 2.500000 19.516000 33.802704 54.443750 14753 2 0.000000 1 2.500000 21.812000 35.128300 57.956250 @@ -14771,7 +14771,7 @@ Atoms 14755 2 0.000000 1 2.500000 24.108000 39.105088 57.956250 14756 2 0.000000 -1 2.500000 24.108000 39.105088 57.956250 14757 2 0.000000 1 2.500000 17.220000 37.779492 61.468750 -14758 2 0.000000 -1.000000 2.500000 17.220000 37.779492 61.468750 +14758 2 0.000000 -1 2.500000 17.220000 37.779492 61.468750 14759 2 0.000000 1 2.500000 19.516000 33.802704 61.468750 14760 2 0.000000 -1 2.500000 19.516000 33.802704 61.468750 14761 2 0.000000 1 2.500000 21.812000 43.081877 1.756250 @@ -14779,7 +14779,7 @@ Atoms 14763 2 0.000000 1 2.500000 24.108000 47.058666 1.756250 14764 2 0.000000 -1 2.500000 24.108000 47.058666 1.756250 14765 2 0.000000 1 2.500000 17.220000 45.733070 5.268750 -14766 2 0.000000 -1.000000 2.500000 17.220000 45.733070 5.268750 +14766 2 0.000000 -1 2.500000 17.220000 45.733070 5.268750 14767 2 0.000000 1 2.500000 19.516000 41.756281 5.268750 14768 2 0.000000 -1 2.500000 19.516000 41.756281 5.268750 14769 2 0.000000 1 2.500000 21.812000 43.081877 8.781250 @@ -14787,7 +14787,7 @@ Atoms 14771 2 0.000000 1 2.500000 24.108000 47.058666 8.781250 14772 2 0.000000 -1 2.500000 24.108000 47.058666 8.781250 14773 2 0.000000 1 2.500000 17.220000 45.733070 12.293750 -14774 2 0.000000 -1.000000 2.500000 17.220000 45.733070 12.293750 +14774 2 0.000000 -1 2.500000 17.220000 45.733070 12.293750 14775 2 0.000000 1 2.500000 19.516000 41.756281 12.293750 14776 2 0.000000 -1 2.500000 19.516000 41.756281 12.293750 14777 2 0.000000 1 2.500000 21.812000 43.081877 15.806250 @@ -14795,7 +14795,7 @@ Atoms 14779 2 0.000000 1 2.500000 24.108000 47.058666 15.806250 14780 2 0.000000 -1 2.500000 24.108000 47.058666 15.806250 14781 2 0.000000 1 2.500000 17.220000 45.733070 19.318750 -14782 2 0.000000 -1.000000 2.500000 17.220000 45.733070 19.318750 +14782 2 0.000000 -1 2.500000 17.220000 45.733070 19.318750 14783 2 0.000000 1 2.500000 19.516000 41.756281 19.318750 14784 2 0.000000 -1 2.500000 19.516000 41.756281 19.318750 14785 2 0.000000 1 2.500000 21.812000 43.081877 22.831250 @@ -14803,7 +14803,7 @@ Atoms 14787 2 0.000000 1 2.500000 24.108000 47.058666 22.831250 14788 2 0.000000 -1 2.500000 24.108000 47.058666 22.831250 14789 2 0.000000 1 2.500000 17.220000 45.733070 26.343750 -14790 2 0.000000 -1.000000 2.500000 17.220000 45.733070 26.343750 +14790 2 0.000000 -1 2.500000 17.220000 45.733070 26.343750 14791 2 0.000000 1 2.500000 19.516000 41.756281 26.343750 14792 2 0.000000 -1 2.500000 19.516000 41.756281 26.343750 14793 2 0.000000 1 2.500000 21.812000 43.081877 29.856250 @@ -14811,7 +14811,7 @@ Atoms 14795 2 0.000000 1 2.500000 24.108000 47.058666 29.856250 14796 2 0.000000 -1 2.500000 24.108000 47.058666 29.856250 14797 2 0.000000 1 2.500000 17.220000 45.733070 33.368750 -14798 2 0.000000 -1.000000 2.500000 17.220000 45.733070 33.368750 +14798 2 0.000000 -1 2.500000 17.220000 45.733070 33.368750 14799 2 0.000000 1 2.500000 19.516000 41.756281 33.368750 14800 2 0.000000 -1 2.500000 19.516000 41.756281 33.368750 14801 2 0.000000 1 2.500000 21.812000 43.081877 36.881250 @@ -14819,7 +14819,7 @@ Atoms 14803 2 0.000000 1 2.500000 24.108000 47.058666 36.881250 14804 2 0.000000 -1 2.500000 24.108000 47.058666 36.881250 14805 2 0.000000 1 2.500000 17.220000 45.733070 40.393750 -14806 2 0.000000 -1.000000 2.500000 17.220000 45.733070 40.393750 +14806 2 0.000000 -1 2.500000 17.220000 45.733070 40.393750 14807 2 0.000000 1 2.500000 19.516000 41.756281 40.393750 14808 2 0.000000 -1 2.500000 19.516000 41.756281 40.393750 14809 2 0.000000 1 2.500000 21.812000 43.081877 43.906250 @@ -14827,7 +14827,7 @@ Atoms 14811 2 0.000000 1 2.500000 24.108000 47.058666 43.906250 14812 2 0.000000 -1 2.500000 24.108000 47.058666 43.906250 14813 2 0.000000 1 2.500000 17.220000 45.733070 47.418750 -14814 2 0.000000 -1.000000 2.500000 17.220000 45.733070 47.418750 +14814 2 0.000000 -1 2.500000 17.220000 45.733070 47.418750 14815 2 0.000000 1 2.500000 19.516000 41.756281 47.418750 14816 2 0.000000 -1 2.500000 19.516000 41.756281 47.418750 14817 2 0.000000 1 2.500000 21.812000 43.081877 50.931250 @@ -14835,7 +14835,7 @@ Atoms 14819 2 0.000000 1 2.500000 24.108000 47.058666 50.931250 14820 2 0.000000 -1 2.500000 24.108000 47.058666 50.931250 14821 2 0.000000 1 2.500000 17.220000 45.733070 54.443750 -14822 2 0.000000 -1.000000 2.500000 17.220000 45.733070 54.443750 +14822 2 0.000000 -1 2.500000 17.220000 45.733070 54.443750 14823 2 0.000000 1 2.500000 19.516000 41.756281 54.443750 14824 2 0.000000 -1 2.500000 19.516000 41.756281 54.443750 14825 2 0.000000 1 2.500000 21.812000 43.081877 57.956250 @@ -14843,7 +14843,7 @@ Atoms 14827 2 0.000000 1 2.500000 24.108000 47.058666 57.956250 14828 2 0.000000 -1 2.500000 24.108000 47.058666 57.956250 14829 2 0.000000 1 2.500000 17.220000 45.733070 61.468750 -14830 2 0.000000 -1.000000 2.500000 17.220000 45.733070 61.468750 +14830 2 0.000000 -1 2.500000 17.220000 45.733070 61.468750 14831 2 0.000000 1 2.500000 19.516000 41.756281 61.468750 14832 2 0.000000 -1 2.500000 19.516000 41.756281 61.468750 14833 2 0.000000 1 2.500000 21.812000 51.035454 1.756250 @@ -14851,7 +14851,7 @@ Atoms 14835 2 0.000000 1 2.500000 24.108000 55.012243 1.756250 14836 2 0.000000 -1 2.500000 24.108000 55.012243 1.756250 14837 2 0.000000 1 2.500000 17.220000 53.686647 5.268750 -14838 2 0.000000 -1.000000 2.500000 17.220000 53.686647 5.268750 +14838 2 0.000000 -1 2.500000 17.220000 53.686647 5.268750 14839 2 0.000000 1 2.500000 19.516000 49.709858 5.268750 14840 2 0.000000 -1 2.500000 19.516000 49.709858 5.268750 14841 2 0.000000 1 2.500000 21.812000 51.035454 8.781250 @@ -14859,7 +14859,7 @@ Atoms 14843 2 0.000000 1 2.500000 24.108000 55.012243 8.781250 14844 2 0.000000 -1 2.500000 24.108000 55.012243 8.781250 14845 2 0.000000 1 2.500000 17.220000 53.686647 12.293750 -14846 2 0.000000 -1.000000 2.500000 17.220000 53.686647 12.293750 +14846 2 0.000000 -1 2.500000 17.220000 53.686647 12.293750 14847 2 0.000000 1 2.500000 19.516000 49.709858 12.293750 14848 2 0.000000 -1 2.500000 19.516000 49.709858 12.293750 14849 2 0.000000 1 2.500000 21.812000 51.035454 15.806250 @@ -14867,7 +14867,7 @@ Atoms 14851 2 0.000000 1 2.500000 24.108000 55.012243 15.806250 14852 2 0.000000 -1 2.500000 24.108000 55.012243 15.806250 14853 2 0.000000 1 2.500000 17.220000 53.686647 19.318750 -14854 2 0.000000 -1.000000 2.500000 17.220000 53.686647 19.318750 +14854 2 0.000000 -1 2.500000 17.220000 53.686647 19.318750 14855 2 0.000000 1 2.500000 19.516000 49.709858 19.318750 14856 2 0.000000 -1 2.500000 19.516000 49.709858 19.318750 14857 2 0.000000 1 2.500000 21.812000 51.035454 22.831250 @@ -14875,7 +14875,7 @@ Atoms 14859 2 0.000000 1 2.500000 24.108000 55.012243 22.831250 14860 2 0.000000 -1 2.500000 24.108000 55.012243 22.831250 14861 2 0.000000 1 2.500000 17.220000 53.686647 26.343750 -14862 2 0.000000 -1.000000 2.500000 17.220000 53.686647 26.343750 +14862 2 0.000000 -1 2.500000 17.220000 53.686647 26.343750 14863 2 0.000000 1 2.500000 19.516000 49.709858 26.343750 14864 2 0.000000 -1 2.500000 19.516000 49.709858 26.343750 14865 2 0.000000 1 2.500000 21.812000 51.035454 29.856250 @@ -14883,7 +14883,7 @@ Atoms 14867 2 0.000000 1 2.500000 24.108000 55.012243 29.856250 14868 2 0.000000 -1 2.500000 24.108000 55.012243 29.856250 14869 2 0.000000 1 2.500000 17.220000 53.686647 33.368750 -14870 2 0.000000 -1.000000 2.500000 17.220000 53.686647 33.368750 +14870 2 0.000000 -1 2.500000 17.220000 53.686647 33.368750 14871 2 0.000000 1 2.500000 19.516000 49.709858 33.368750 14872 2 0.000000 -1 2.500000 19.516000 49.709858 33.368750 14873 2 0.000000 1 2.500000 21.812000 51.035454 36.881250 @@ -14891,7 +14891,7 @@ Atoms 14875 2 0.000000 1 2.500000 24.108000 55.012243 36.881250 14876 2 0.000000 -1 2.500000 24.108000 55.012243 36.881250 14877 2 0.000000 1 2.500000 17.220000 53.686647 40.393750 -14878 2 0.000000 -1.000000 2.500000 17.220000 53.686647 40.393750 +14878 2 0.000000 -1 2.500000 17.220000 53.686647 40.393750 14879 2 0.000000 1 2.500000 19.516000 49.709858 40.393750 14880 2 0.000000 -1 2.500000 19.516000 49.709858 40.393750 14881 2 0.000000 1 2.500000 21.812000 51.035454 43.906250 @@ -14899,7 +14899,7 @@ Atoms 14883 2 0.000000 1 2.500000 24.108000 55.012243 43.906250 14884 2 0.000000 -1 2.500000 24.108000 55.012243 43.906250 14885 2 0.000000 1 2.500000 17.220000 53.686647 47.418750 -14886 2 0.000000 -1.000000 2.500000 17.220000 53.686647 47.418750 +14886 2 0.000000 -1 2.500000 17.220000 53.686647 47.418750 14887 2 0.000000 1 2.500000 19.516000 49.709858 47.418750 14888 2 0.000000 -1 2.500000 19.516000 49.709858 47.418750 14889 2 0.000000 1 2.500000 21.812000 51.035454 50.931250 @@ -14907,7 +14907,7 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-14923,7 +14923,7 @@ Atoms 14907 2 0.000000 1 2.500000 24.108000 62.965820 1.756250 14908 2 0.000000 -1 2.500000 24.108000 62.965820 1.756250 14909 2 0.000000 1 2.500000 17.220000 61.640224 5.268750 -14910 2 0.000000 -1.000000 2.500000 17.220000 61.640224 5.268750 +14910 2 0.000000 -1 2.500000 17.220000 61.640224 5.268750 14911 2 0.000000 1 2.500000 19.516000 57.663435 5.268750 14912 2 0.000000 -1 2.500000 19.516000 57.663435 5.268750 14913 2 0.000000 1 2.500000 21.812000 58.989032 8.781250 @@ -14931,7 +14931,7 @@ Atoms 14915 2 0.000000 1 2.500000 24.108000 62.965820 8.781250 14916 2 0.000000 -1 2.500000 24.108000 62.965820 8.781250 14917 2 0.000000 1 2.500000 17.220000 61.640224 12.293750 -14918 2 0.000000 -1.000000 2.500000 17.220000 61.640224 12.293750 +14918 2 0.000000 -1 2.500000 17.220000 61.640224 12.293750 14919 2 0.000000 1 2.500000 19.516000 57.663435 12.293750 14920 2 0.000000 -1 2.500000 19.516000 57.663435 12.293750 14921 2 0.000000 1 2.500000 21.812000 58.989032 15.806250 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58.989032 29.856250 @@ -14955,7 +14955,7 @@ Atoms 14939 2 0.000000 1 2.500000 24.108000 62.965820 29.856250 14940 2 0.000000 -1 2.500000 24.108000 62.965820 29.856250 14941 2 0.000000 1 2.500000 17.220000 61.640224 33.368750 -14942 2 0.000000 -1.000000 2.500000 17.220000 61.640224 33.368750 +14942 2 0.000000 -1 2.500000 17.220000 61.640224 33.368750 14943 2 0.000000 1 2.500000 19.516000 57.663435 33.368750 14944 2 0.000000 -1 2.500000 19.516000 57.663435 33.368750 14945 2 0.000000 1 2.500000 21.812000 58.989032 36.881250 @@ -14963,7 +14963,7 @@ Atoms 14947 2 0.000000 1 2.500000 24.108000 62.965820 36.881250 14948 2 0.000000 -1 2.500000 24.108000 62.965820 36.881250 14949 2 0.000000 1 2.500000 17.220000 61.640224 40.393750 -14950 2 0.000000 -1.000000 2.500000 17.220000 61.640224 40.393750 +14950 2 0.000000 -1 2.500000 17.220000 61.640224 40.393750 14951 2 0.000000 1 2.500000 19.516000 57.663435 40.393750 14952 2 0.000000 -1 2.500000 19.516000 57.663435 40.393750 14953 2 0.000000 1 2.500000 21.812000 58.989032 43.906250 @@ -14971,7 +14971,7 @@ Atoms 14955 2 0.000000 1 2.500000 24.108000 62.965820 43.906250 14956 2 0.000000 -1 2.500000 24.108000 62.965820 43.906250 14957 2 0.000000 1 2.500000 17.220000 61.640224 47.418750 -14958 2 0.000000 -1.000000 2.500000 17.220000 61.640224 47.418750 +14958 2 0.000000 -1 2.500000 17.220000 61.640224 47.418750 14959 2 0.000000 1 2.500000 19.516000 57.663435 47.418750 14960 2 0.000000 -1 2.500000 19.516000 57.663435 47.418750 14961 2 0.000000 1 2.500000 21.812000 58.989032 50.931250 @@ -14979,7 +14979,7 @@ Atoms 14963 2 0.000000 1 2.500000 24.108000 62.965820 50.931250 14964 2 0.000000 -1 2.500000 24.108000 62.965820 50.931250 14965 2 0.000000 1 2.500000 17.220000 61.640224 54.443750 -14966 2 0.000000 -1.000000 2.500000 17.220000 61.640224 54.443750 +14966 2 0.000000 -1 2.500000 17.220000 61.640224 54.443750 14967 2 0.000000 1 2.500000 19.516000 57.663435 54.443750 14968 2 0.000000 -1 2.500000 19.516000 57.663435 54.443750 14969 2 0.000000 1 2.500000 21.812000 58.989032 57.956250 @@ -14987,7 +14987,7 @@ Atoms 14971 2 0.000000 1 2.500000 24.108000 62.965820 57.956250 14972 2 0.000000 -1 2.500000 24.108000 62.965820 57.956250 14973 2 0.000000 1 2.500000 17.220000 61.640224 61.468750 -14974 2 0.000000 -1.000000 2.500000 17.220000 61.640224 61.468750 +14974 2 0.000000 -1 2.500000 17.220000 61.640224 61.468750 14975 2 0.000000 1 2.500000 19.516000 57.663435 61.468750 14976 2 0.000000 -1 2.500000 19.516000 57.663435 61.468750 14977 2 0.000000 1 2.500000 26.404000 3.313991 1.756250 @@ -14995,7 +14995,7 @@ Atoms 14979 2 0.000000 1 2.500000 28.700000 7.290779 1.756250 14980 2 0.000000 -1 2.500000 28.700000 7.290779 1.756250 14981 2 0.000000 1 2.500000 21.812000 5.965183 5.268750 -14982 2 0.000000 -1.000000 2.500000 21.812000 5.965183 5.268750 +14982 2 0.000000 -1 2.500000 21.812000 5.965183 5.268750 14983 2 0.000000 1 2.500000 24.108000 1.988394 5.268750 14984 2 0.000000 -1 2.500000 24.108000 1.988394 5.268750 14985 2 0.000000 1 2.500000 26.404000 3.313991 8.781250 @@ -15003,7 +15003,7 @@ Atoms 14987 2 0.000000 1 2.500000 28.700000 7.290779 8.781250 14988 2 0.000000 -1 2.500000 28.700000 7.290779 8.781250 14989 2 0.000000 1 2.500000 21.812000 5.965183 12.293750 -14990 2 0.000000 -1.000000 2.500000 21.812000 5.965183 12.293750 +14990 2 0.000000 -1 2.500000 21.812000 5.965183 12.293750 14991 2 0.000000 1 2.500000 24.108000 1.988394 12.293750 14992 2 0.000000 -1 2.500000 24.108000 1.988394 12.293750 14993 2 0.000000 1 2.500000 26.404000 3.313991 15.806250 @@ -15011,7 +15011,7 @@ Atoms 14995 2 0.000000 1 2.500000 28.700000 7.290779 15.806250 14996 2 0.000000 -1 2.500000 28.700000 7.290779 15.806250 14997 2 0.000000 1 2.500000 21.812000 5.965183 19.318750 -14998 2 0.000000 -1.000000 2.500000 21.812000 5.965183 19.318750 +14998 2 0.000000 -1 2.500000 21.812000 5.965183 19.318750 14999 2 0.000000 1 2.500000 24.108000 1.988394 19.318750 15000 2 0.000000 -1 2.500000 24.108000 1.988394 19.318750 15001 2 0.000000 1 2.500000 26.404000 3.313991 22.831250 @@ -15019,7 +15019,7 @@ Atoms 15003 2 0.000000 1 2.500000 28.700000 7.290779 22.831250 15004 2 0.000000 -1 2.500000 28.700000 7.290779 22.831250 15005 2 0.000000 1 2.500000 21.812000 5.965183 26.343750 -15006 2 0.000000 -1.000000 2.500000 21.812000 5.965183 26.343750 +15006 2 0.000000 -1 2.500000 21.812000 5.965183 26.343750 15007 2 0.000000 1 2.500000 24.108000 1.988394 26.343750 15008 2 0.000000 -1 2.500000 24.108000 1.988394 26.343750 15009 2 0.000000 1 2.500000 26.404000 3.313991 29.856250 @@ -15027,7 +15027,7 @@ Atoms 15011 2 0.000000 1 2.500000 28.700000 7.290779 29.856250 15012 2 0.000000 -1 2.500000 28.700000 7.290779 29.856250 15013 2 0.000000 1 2.500000 21.812000 5.965183 33.368750 -15014 2 0.000000 -1.000000 2.500000 21.812000 5.965183 33.368750 +15014 2 0.000000 -1 2.500000 21.812000 5.965183 33.368750 15015 2 0.000000 1 2.500000 24.108000 1.988394 33.368750 15016 2 0.000000 -1 2.500000 24.108000 1.988394 33.368750 15017 2 0.000000 1 2.500000 26.404000 3.313991 36.881250 @@ -15035,7 +15035,7 @@ Atoms 15019 2 0.000000 1 2.500000 28.700000 7.290779 36.881250 15020 2 0.000000 -1 2.500000 28.700000 7.290779 36.881250 15021 2 0.000000 1 2.500000 21.812000 5.965183 40.393750 -15022 2 0.000000 -1.000000 2.500000 21.812000 5.965183 40.393750 +15022 2 0.000000 -1 2.500000 21.812000 5.965183 40.393750 15023 2 0.000000 1 2.500000 24.108000 1.988394 40.393750 15024 2 0.000000 -1 2.500000 24.108000 1.988394 40.393750 15025 2 0.000000 1 2.500000 26.404000 3.313991 43.906250 @@ -15043,7 +15043,7 @@ Atoms 15027 2 0.000000 1 2.500000 28.700000 7.290779 43.906250 15028 2 0.000000 -1 2.500000 28.700000 7.290779 43.906250 15029 2 0.000000 1 2.500000 21.812000 5.965183 47.418750 -15030 2 0.000000 -1.000000 2.500000 21.812000 5.965183 47.418750 +15030 2 0.000000 -1 2.500000 21.812000 5.965183 47.418750 15031 2 0.000000 1 2.500000 24.108000 1.988394 47.418750 15032 2 0.000000 -1 2.500000 24.108000 1.988394 47.418750 15033 2 0.000000 1 2.500000 26.404000 3.313991 50.931250 @@ -15051,7 +15051,7 @@ Atoms 15035 2 0.000000 1 2.500000 28.700000 7.290779 50.931250 15036 2 0.000000 -1 2.500000 28.700000 7.290779 50.931250 15037 2 0.000000 1 2.500000 21.812000 5.965183 54.443750 -15038 2 0.000000 -1.000000 2.500000 21.812000 5.965183 54.443750 +15038 2 0.000000 -1 2.500000 21.812000 5.965183 54.443750 15039 2 0.000000 1 2.500000 24.108000 1.988394 54.443750 15040 2 0.000000 -1 2.500000 24.108000 1.988394 54.443750 15041 2 0.000000 1 2.500000 26.404000 3.313991 57.956250 @@ -15059,7 +15059,7 @@ Atoms 15043 2 0.000000 1 2.500000 28.700000 7.290779 57.956250 15044 2 0.000000 -1 2.500000 28.700000 7.290779 57.956250 15045 2 0.000000 1 2.500000 21.812000 5.965183 61.468750 -15046 2 0.000000 -1.000000 2.500000 21.812000 5.965183 61.468750 +15046 2 0.000000 -1 2.500000 21.812000 5.965183 61.468750 15047 2 0.000000 1 2.500000 24.108000 1.988394 61.468750 15048 2 0.000000 -1 2.500000 24.108000 1.988394 61.468750 15049 2 0.000000 1 2.500000 26.404000 11.267568 1.756250 @@ -15067,7 +15067,7 @@ Atoms 15051 2 0.000000 1 2.500000 28.700000 15.244357 1.756250 15052 2 0.000000 -1 2.500000 28.700000 15.244357 1.756250 15053 2 0.000000 1 2.500000 21.812000 13.918760 5.268750 -15054 2 0.000000 -1.000000 2.500000 21.812000 13.918760 5.268750 +15054 2 0.000000 -1 2.500000 21.812000 13.918760 5.268750 15055 2 0.000000 1 2.500000 24.108000 9.941972 5.268750 15056 2 0.000000 -1 2.500000 24.108000 9.941972 5.268750 15057 2 0.000000 1 2.500000 26.404000 11.267568 8.781250 @@ -15075,7 +15075,7 @@ Atoms 15059 2 0.000000 1 2.500000 28.700000 15.244357 8.781250 15060 2 0.000000 -1 2.500000 28.700000 15.244357 8.781250 15061 2 0.000000 1 2.500000 21.812000 13.918760 12.293750 -15062 2 0.000000 -1.000000 2.500000 21.812000 13.918760 12.293750 +15062 2 0.000000 -1 2.500000 21.812000 13.918760 12.293750 15063 2 0.000000 1 2.500000 24.108000 9.941972 12.293750 15064 2 0.000000 -1 2.500000 24.108000 9.941972 12.293750 15065 2 0.000000 1 2.500000 26.404000 11.267568 15.806250 @@ -15083,7 +15083,7 @@ Atoms 15067 2 0.000000 1 2.500000 28.700000 15.244357 15.806250 15068 2 0.000000 -1 2.500000 28.700000 15.244357 15.806250 15069 2 0.000000 1 2.500000 21.812000 13.918760 19.318750 -15070 2 0.000000 -1.000000 2.500000 21.812000 13.918760 19.318750 +15070 2 0.000000 -1 2.500000 21.812000 13.918760 19.318750 15071 2 0.000000 1 2.500000 24.108000 9.941972 19.318750 15072 2 0.000000 -1 2.500000 24.108000 9.941972 19.318750 15073 2 0.000000 1 2.500000 26.404000 11.267568 22.831250 @@ -15091,7 +15091,7 @@ Atoms 15075 2 0.000000 1 2.500000 28.700000 15.244357 22.831250 15076 2 0.000000 -1 2.500000 28.700000 15.244357 22.831250 15077 2 0.000000 1 2.500000 21.812000 13.918760 26.343750 -15078 2 0.000000 -1.000000 2.500000 21.812000 13.918760 26.343750 +15078 2 0.000000 -1 2.500000 21.812000 13.918760 26.343750 15079 2 0.000000 1 2.500000 24.108000 9.941972 26.343750 15080 2 0.000000 -1 2.500000 24.108000 9.941972 26.343750 15081 2 0.000000 1 2.500000 26.404000 11.267568 29.856250 @@ -15099,7 +15099,7 @@ Atoms 15083 2 0.000000 1 2.500000 28.700000 15.244357 29.856250 15084 2 0.000000 -1 2.500000 28.700000 15.244357 29.856250 15085 2 0.000000 1 2.500000 21.812000 13.918760 33.368750 -15086 2 0.000000 -1.000000 2.500000 21.812000 13.918760 33.368750 +15086 2 0.000000 -1 2.500000 21.812000 13.918760 33.368750 15087 2 0.000000 1 2.500000 24.108000 9.941972 33.368750 15088 2 0.000000 -1 2.500000 24.108000 9.941972 33.368750 15089 2 0.000000 1 2.500000 26.404000 11.267568 36.881250 @@ -15107,7 +15107,7 @@ Atoms 15091 2 0.000000 1 2.500000 28.700000 15.244357 36.881250 15092 2 0.000000 -1 2.500000 28.700000 15.244357 36.881250 15093 2 0.000000 1 2.500000 21.812000 13.918760 40.393750 -15094 2 0.000000 -1.000000 2.500000 21.812000 13.918760 40.393750 +15094 2 0.000000 -1 2.500000 21.812000 13.918760 40.393750 15095 2 0.000000 1 2.500000 24.108000 9.941972 40.393750 15096 2 0.000000 -1 2.500000 24.108000 9.941972 40.393750 15097 2 0.000000 1 2.500000 26.404000 11.267568 43.906250 @@ -15115,7 +15115,7 @@ Atoms 15099 2 0.000000 1 2.500000 28.700000 15.244357 43.906250 15100 2 0.000000 -1 2.500000 28.700000 15.244357 43.906250 15101 2 0.000000 1 2.500000 21.812000 13.918760 47.418750 -15102 2 0.000000 -1.000000 2.500000 21.812000 13.918760 47.418750 +15102 2 0.000000 -1 2.500000 21.812000 13.918760 47.418750 15103 2 0.000000 1 2.500000 24.108000 9.941972 47.418750 15104 2 0.000000 -1 2.500000 24.108000 9.941972 47.418750 15105 2 0.000000 1 2.500000 26.404000 11.267568 50.931250 @@ -15123,7 +15123,7 @@ Atoms 15107 2 0.000000 1 2.500000 28.700000 15.244357 50.931250 15108 2 0.000000 -1 2.500000 28.700000 15.244357 50.931250 15109 2 0.000000 1 2.500000 21.812000 13.918760 54.443750 -15110 2 0.000000 -1.000000 2.500000 21.812000 13.918760 54.443750 +15110 2 0.000000 -1 2.500000 21.812000 13.918760 54.443750 15111 2 0.000000 1 2.500000 24.108000 9.941972 54.443750 15112 2 0.000000 -1 2.500000 24.108000 9.941972 54.443750 15113 2 0.000000 1 2.500000 26.404000 11.267568 57.956250 @@ -15131,7 +15131,7 @@ Atoms 15115 2 0.000000 1 2.500000 28.700000 15.244357 57.956250 15116 2 0.000000 -1 2.500000 28.700000 15.244357 57.956250 15117 2 0.000000 1 2.500000 21.812000 13.918760 61.468750 -15118 2 0.000000 -1.000000 2.500000 21.812000 13.918760 61.468750 +15118 2 0.000000 -1 2.500000 21.812000 13.918760 61.468750 15119 2 0.000000 1 2.500000 24.108000 9.941972 61.468750 15120 2 0.000000 -1 2.500000 24.108000 9.941972 61.468750 15121 2 0.000000 1 2.500000 26.404000 19.221145 1.756250 @@ -15139,7 +15139,7 @@ Atoms 15123 2 0.000000 1 2.500000 28.700000 23.197934 1.756250 15124 2 0.000000 -1 2.500000 28.700000 23.197934 1.756250 15125 2 0.000000 1 2.500000 21.812000 21.872338 5.268750 -15126 2 0.000000 -1.000000 2.500000 21.812000 21.872338 5.268750 +15126 2 0.000000 -1 2.500000 21.812000 21.872338 5.268750 15127 2 0.000000 1 2.500000 24.108000 17.895549 5.268750 15128 2 0.000000 -1 2.500000 24.108000 17.895549 5.268750 15129 2 0.000000 1 2.500000 26.404000 19.221145 8.781250 @@ -15147,7 +15147,7 @@ Atoms 15131 2 0.000000 1 2.500000 28.700000 23.197934 8.781250 15132 2 0.000000 -1 2.500000 28.700000 23.197934 8.781250 15133 2 0.000000 1 2.500000 21.812000 21.872338 12.293750 -15134 2 0.000000 -1.000000 2.500000 21.812000 21.872338 12.293750 +15134 2 0.000000 -1 2.500000 21.812000 21.872338 12.293750 15135 2 0.000000 1 2.500000 24.108000 17.895549 12.293750 15136 2 0.000000 -1 2.500000 24.108000 17.895549 12.293750 15137 2 0.000000 1 2.500000 26.404000 19.221145 15.806250 @@ -15155,7 +15155,7 @@ Atoms 15139 2 0.000000 1 2.500000 28.700000 23.197934 15.806250 15140 2 0.000000 -1 2.500000 28.700000 23.197934 15.806250 15141 2 0.000000 1 2.500000 21.812000 21.872338 19.318750 -15142 2 0.000000 -1.000000 2.500000 21.812000 21.872338 19.318750 +15142 2 0.000000 -1 2.500000 21.812000 21.872338 19.318750 15143 2 0.000000 1 2.500000 24.108000 17.895549 19.318750 15144 2 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33.368750 15160 2 0.000000 -1 2.500000 24.108000 17.895549 33.368750 15161 2 0.000000 1 2.500000 26.404000 19.221145 36.881250 @@ -15179,7 +15179,7 @@ Atoms 15163 2 0.000000 1 2.500000 28.700000 23.197934 36.881250 15164 2 0.000000 -1 2.500000 28.700000 23.197934 36.881250 15165 2 0.000000 1 2.500000 21.812000 21.872338 40.393750 -15166 2 0.000000 -1.000000 2.500000 21.812000 21.872338 40.393750 +15166 2 0.000000 -1 2.500000 21.812000 21.872338 40.393750 15167 2 0.000000 1 2.500000 24.108000 17.895549 40.393750 15168 2 0.000000 -1 2.500000 24.108000 17.895549 40.393750 15169 2 0.000000 1 2.500000 26.404000 19.221145 43.906250 @@ -15187,7 +15187,7 @@ Atoms 15171 2 0.000000 1 2.500000 28.700000 23.197934 43.906250 15172 2 0.000000 -1 2.500000 28.700000 23.197934 43.906250 15173 2 0.000000 1 2.500000 21.812000 21.872338 47.418750 -15174 2 0.000000 -1.000000 2.500000 21.812000 21.872338 47.418750 +15174 2 0.000000 -1 2.500000 21.812000 21.872338 47.418750 15175 2 0.000000 1 2.500000 24.108000 17.895549 47.418750 15176 2 0.000000 -1 2.500000 24.108000 17.895549 47.418750 15177 2 0.000000 1 2.500000 26.404000 19.221145 50.931250 @@ -15195,7 +15195,7 @@ Atoms 15179 2 0.000000 1 2.500000 28.700000 23.197934 50.931250 15180 2 0.000000 -1 2.500000 28.700000 23.197934 50.931250 15181 2 0.000000 1 2.500000 21.812000 21.872338 54.443750 -15182 2 0.000000 -1.000000 2.500000 21.812000 21.872338 54.443750 +15182 2 0.000000 -1 2.500000 21.812000 21.872338 54.443750 15183 2 0.000000 1 2.500000 24.108000 17.895549 54.443750 15184 2 0.000000 -1 2.500000 24.108000 17.895549 54.443750 15185 2 0.000000 1 2.500000 26.404000 19.221145 57.956250 @@ -15203,7 +15203,7 @@ Atoms 15187 2 0.000000 1 2.500000 28.700000 23.197934 57.956250 15188 2 0.000000 -1 2.500000 28.700000 23.197934 57.956250 15189 2 0.000000 1 2.500000 21.812000 21.872338 61.468750 -15190 2 0.000000 -1.000000 2.500000 21.812000 21.872338 61.468750 +15190 2 0.000000 -1 2.500000 21.812000 21.872338 61.468750 15191 2 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2 0.000000 1 2.500000 24.108000 25.849126 12.293750 15208 2 0.000000 -1 2.500000 24.108000 25.849126 12.293750 15209 2 0.000000 1 2.500000 26.404000 27.174722 15.806250 @@ -15227,7 +15227,7 @@ Atoms 15211 2 0.000000 1 2.500000 28.700000 31.151511 15.806250 15212 2 0.000000 -1 2.500000 28.700000 31.151511 15.806250 15213 2 0.000000 1 2.500000 21.812000 29.825915 19.318750 -15214 2 0.000000 -1.000000 2.500000 21.812000 29.825915 19.318750 +15214 2 0.000000 -1 2.500000 21.812000 29.825915 19.318750 15215 2 0.000000 1 2.500000 24.108000 25.849126 19.318750 15216 2 0.000000 -1 2.500000 24.108000 25.849126 19.318750 15217 2 0.000000 1 2.500000 26.404000 27.174722 22.831250 @@ -15235,7 +15235,7 @@ Atoms 15219 2 0.000000 1 2.500000 28.700000 31.151511 22.831250 15220 2 0.000000 -1 2.500000 28.700000 31.151511 22.831250 15221 2 0.000000 1 2.500000 21.812000 29.825915 26.343750 -15222 2 0.000000 -1.000000 2.500000 21.812000 29.825915 26.343750 +15222 2 0.000000 -1 2.500000 21.812000 29.825915 26.343750 15223 2 0.000000 1 2.500000 24.108000 25.849126 26.343750 15224 2 0.000000 -1 2.500000 24.108000 25.849126 26.343750 15225 2 0.000000 1 2.500000 26.404000 27.174722 29.856250 @@ -15243,7 +15243,7 @@ Atoms 15227 2 0.000000 1 2.500000 28.700000 31.151511 29.856250 15228 2 0.000000 -1 2.500000 28.700000 31.151511 29.856250 15229 2 0.000000 1 2.500000 21.812000 29.825915 33.368750 -15230 2 0.000000 -1.000000 2.500000 21.812000 29.825915 33.368750 +15230 2 0.000000 -1 2.500000 21.812000 29.825915 33.368750 15231 2 0.000000 1 2.500000 24.108000 25.849126 33.368750 15232 2 0.000000 -1 2.500000 24.108000 25.849126 33.368750 15233 2 0.000000 1 2.500000 26.404000 27.174722 36.881250 @@ -15251,7 +15251,7 @@ Atoms 15235 2 0.000000 1 2.500000 28.700000 31.151511 36.881250 15236 2 0.000000 -1 2.500000 28.700000 31.151511 36.881250 15237 2 0.000000 1 2.500000 21.812000 29.825915 40.393750 -15238 2 0.000000 -1.000000 2.500000 21.812000 29.825915 40.393750 +15238 2 0.000000 -1 2.500000 21.812000 29.825915 40.393750 15239 2 0.000000 1 2.500000 24.108000 25.849126 40.393750 15240 2 0.000000 -1 2.500000 24.108000 25.849126 40.393750 15241 2 0.000000 1 2.500000 26.404000 27.174722 43.906250 @@ -15259,7 +15259,7 @@ Atoms 15243 2 0.000000 1 2.500000 28.700000 31.151511 43.906250 15244 2 0.000000 -1 2.500000 28.700000 31.151511 43.906250 15245 2 0.000000 1 2.500000 21.812000 29.825915 47.418750 -15246 2 0.000000 -1.000000 2.500000 21.812000 29.825915 47.418750 +15246 2 0.000000 -1 2.500000 21.812000 29.825915 47.418750 15247 2 0.000000 1 2.500000 24.108000 25.849126 47.418750 15248 2 0.000000 -1 2.500000 24.108000 25.849126 47.418750 15249 2 0.000000 1 2.500000 26.404000 27.174722 50.931250 @@ -15267,7 +15267,7 @@ Atoms 15251 2 0.000000 1 2.500000 28.700000 31.151511 50.931250 15252 2 0.000000 -1 2.500000 28.700000 31.151511 50.931250 15253 2 0.000000 1 2.500000 21.812000 29.825915 54.443750 -15254 2 0.000000 -1.000000 2.500000 21.812000 29.825915 54.443750 +15254 2 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19.318750 +15286 2 0.000000 -1 2.500000 21.812000 37.779492 19.318750 15287 2 0.000000 1 2.500000 24.108000 33.802704 19.318750 15288 2 0.000000 -1 2.500000 24.108000 33.802704 19.318750 15289 2 0.000000 1 2.500000 26.404000 35.128300 22.831250 @@ -15307,7 +15307,7 @@ Atoms 15291 2 0.000000 1 2.500000 28.700000 39.105088 22.831250 15292 2 0.000000 -1 2.500000 28.700000 39.105088 22.831250 15293 2 0.000000 1 2.500000 21.812000 37.779492 26.343750 -15294 2 0.000000 -1.000000 2.500000 21.812000 37.779492 26.343750 +15294 2 0.000000 -1 2.500000 21.812000 37.779492 26.343750 15295 2 0.000000 1 2.500000 24.108000 33.802704 26.343750 15296 2 0.000000 -1 2.500000 24.108000 33.802704 26.343750 15297 2 0.000000 1 2.500000 26.404000 35.128300 29.856250 @@ -15315,7 +15315,7 @@ Atoms 15299 2 0.000000 1 2.500000 28.700000 39.105088 29.856250 15300 2 0.000000 -1 2.500000 28.700000 39.105088 29.856250 15301 2 0.000000 1 2.500000 21.812000 37.779492 33.368750 -15302 2 0.000000 -1.000000 2.500000 21.812000 37.779492 33.368750 +15302 2 0.000000 -1 2.500000 21.812000 37.779492 33.368750 15303 2 0.000000 1 2.500000 24.108000 33.802704 33.368750 15304 2 0.000000 -1 2.500000 24.108000 33.802704 33.368750 15305 2 0.000000 1 2.500000 26.404000 35.128300 36.881250 @@ -15323,7 +15323,7 @@ Atoms 15307 2 0.000000 1 2.500000 28.700000 39.105088 36.881250 15308 2 0.000000 -1 2.500000 28.700000 39.105088 36.881250 15309 2 0.000000 1 2.500000 21.812000 37.779492 40.393750 -15310 2 0.000000 -1.000000 2.500000 21.812000 37.779492 40.393750 +15310 2 0.000000 -1 2.500000 21.812000 37.779492 40.393750 15311 2 0.000000 1 2.500000 24.108000 33.802704 40.393750 15312 2 0.000000 -1 2.500000 24.108000 33.802704 40.393750 15313 2 0.000000 1 2.500000 26.404000 35.128300 43.906250 @@ -15331,7 +15331,7 @@ Atoms 15315 2 0.000000 1 2.500000 28.700000 39.105088 43.906250 15316 2 0.000000 -1 2.500000 28.700000 39.105088 43.906250 15317 2 0.000000 1 2.500000 21.812000 37.779492 47.418750 -15318 2 0.000000 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12.293750 -15350 2 0.000000 -1.000000 2.500000 21.812000 45.733070 12.293750 +15350 2 0.000000 -1 2.500000 21.812000 45.733070 12.293750 15351 2 0.000000 1 2.500000 24.108000 41.756281 12.293750 15352 2 0.000000 -1 2.500000 24.108000 41.756281 12.293750 15353 2 0.000000 1 2.500000 26.404000 43.081877 15.806250 @@ -15371,7 +15371,7 @@ Atoms 15355 2 0.000000 1 2.500000 28.700000 47.058666 15.806250 15356 2 0.000000 -1 2.500000 28.700000 47.058666 15.806250 15357 2 0.000000 1 2.500000 21.812000 45.733070 19.318750 -15358 2 0.000000 -1.000000 2.500000 21.812000 45.733070 19.318750 +15358 2 0.000000 -1 2.500000 21.812000 45.733070 19.318750 15359 2 0.000000 1 2.500000 24.108000 41.756281 19.318750 15360 2 0.000000 -1 2.500000 24.108000 41.756281 19.318750 15361 2 0.000000 1 2.500000 26.404000 43.081877 22.831250 @@ -15379,7 +15379,7 @@ Atoms 15363 2 0.000000 1 2.500000 28.700000 47.058666 22.831250 15364 2 0.000000 -1 2.500000 28.700000 47.058666 22.831250 15365 2 0.000000 1 2.500000 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28.700000 55.012243 1.756250 15413 2 0.000000 1 2.500000 21.812000 53.686647 5.268750 -15414 2 0.000000 -1.000000 2.500000 21.812000 53.686647 5.268750 +15414 2 0.000000 -1 2.500000 21.812000 53.686647 5.268750 15415 2 0.000000 1 2.500000 24.108000 49.709858 5.268750 15416 2 0.000000 -1 2.500000 24.108000 49.709858 5.268750 15417 2 0.000000 1 2.500000 26.404000 51.035454 8.781250 @@ -15435,7 +15435,7 @@ Atoms 15419 2 0.000000 1 2.500000 28.700000 55.012243 8.781250 15420 2 0.000000 -1 2.500000 28.700000 55.012243 8.781250 15421 2 0.000000 1 2.500000 21.812000 53.686647 12.293750 -15422 2 0.000000 -1.000000 2.500000 21.812000 53.686647 12.293750 +15422 2 0.000000 -1 2.500000 21.812000 53.686647 12.293750 15423 2 0.000000 1 2.500000 24.108000 49.709858 12.293750 15424 2 0.000000 -1 2.500000 24.108000 49.709858 12.293750 15425 2 0.000000 1 2.500000 26.404000 51.035454 15.806250 @@ -15443,7 +15443,7 @@ Atoms 15427 2 0.000000 1 2.500000 28.700000 55.012243 15.806250 15428 2 0.000000 -1 2.500000 28.700000 55.012243 15.806250 15429 2 0.000000 1 2.500000 21.812000 53.686647 19.318750 -15430 2 0.000000 -1.000000 2.500000 21.812000 53.686647 19.318750 +15430 2 0.000000 -1 2.500000 21.812000 53.686647 19.318750 15431 2 0.000000 1 2.500000 24.108000 49.709858 19.318750 15432 2 0.000000 -1 2.500000 24.108000 49.709858 19.318750 15433 2 0.000000 1 2.500000 26.404000 51.035454 22.831250 @@ -15451,7 +15451,7 @@ Atoms 15435 2 0.000000 1 2.500000 28.700000 55.012243 22.831250 15436 2 0.000000 -1 2.500000 28.700000 55.012243 22.831250 15437 2 0.000000 1 2.500000 21.812000 53.686647 26.343750 -15438 2 0.000000 -1.000000 2.500000 21.812000 53.686647 26.343750 +15438 2 0.000000 -1 2.500000 21.812000 53.686647 26.343750 15439 2 0.000000 1 2.500000 24.108000 49.709858 26.343750 15440 2 0.000000 -1 2.500000 24.108000 49.709858 26.343750 15441 2 0.000000 1 2.500000 26.404000 51.035454 29.856250 @@ -15459,7 +15459,7 @@ Atoms 15443 2 0.000000 1 2.500000 28.700000 55.012243 29.856250 15444 2 0.000000 -1 2.500000 28.700000 55.012243 29.856250 15445 2 0.000000 1 2.500000 21.812000 53.686647 33.368750 -15446 2 0.000000 -1.000000 2.500000 21.812000 53.686647 33.368750 +15446 2 0.000000 -1 2.500000 21.812000 53.686647 33.368750 15447 2 0.000000 1 2.500000 24.108000 49.709858 33.368750 15448 2 0.000000 -1 2.500000 24.108000 49.709858 33.368750 15449 2 0.000000 1 2.500000 26.404000 51.035454 36.881250 @@ -15467,7 +15467,7 @@ Atoms 15451 2 0.000000 1 2.500000 28.700000 55.012243 36.881250 15452 2 0.000000 -1 2.500000 28.700000 55.012243 36.881250 15453 2 0.000000 1 2.500000 21.812000 53.686647 40.393750 -15454 2 0.000000 -1.000000 2.500000 21.812000 53.686647 40.393750 +15454 2 0.000000 -1 2.500000 21.812000 53.686647 40.393750 15455 2 0.000000 1 2.500000 24.108000 49.709858 40.393750 15456 2 0.000000 -1 2.500000 24.108000 49.709858 40.393750 15457 2 0.000000 1 2.500000 26.404000 51.035454 43.906250 @@ -15475,7 +15475,7 @@ Atoms 15459 2 0.000000 1 2.500000 28.700000 55.012243 43.906250 15460 2 0.000000 -1 2.500000 28.700000 55.012243 43.906250 15461 2 0.000000 1 2.500000 21.812000 53.686647 47.418750 -15462 2 0.000000 -1.000000 2.500000 21.812000 53.686647 47.418750 +15462 2 0.000000 -1 2.500000 21.812000 53.686647 47.418750 15463 2 0.000000 1 2.500000 24.108000 49.709858 47.418750 15464 2 0.000000 -1 2.500000 24.108000 49.709858 47.418750 15465 2 0.000000 1 2.500000 26.404000 51.035454 50.931250 @@ -15483,7 +15483,7 @@ Atoms 15467 2 0.000000 1 2.500000 28.700000 55.012243 50.931250 15468 2 0.000000 -1 2.500000 28.700000 55.012243 50.931250 15469 2 0.000000 1 2.500000 21.812000 53.686647 54.443750 -15470 2 0.000000 -1.000000 2.500000 21.812000 53.686647 54.443750 +15470 2 0.000000 -1 2.500000 21.812000 53.686647 54.443750 15471 2 0.000000 1 2.500000 24.108000 49.709858 54.443750 15472 2 0.000000 -1 2.500000 24.108000 49.709858 54.443750 15473 2 0.000000 1 2.500000 26.404000 51.035454 57.956250 @@ -15491,7 +15491,7 @@ Atoms 15475 2 0.000000 1 2.500000 28.700000 55.012243 57.956250 15476 2 0.000000 -1 2.500000 28.700000 55.012243 57.956250 15477 2 0.000000 1 2.500000 21.812000 53.686647 61.468750 -15478 2 0.000000 -1.000000 2.500000 21.812000 53.686647 61.468750 +15478 2 0.000000 -1 2.500000 21.812000 53.686647 61.468750 15479 2 0.000000 1 2.500000 24.108000 49.709858 61.468750 15480 2 0.000000 -1 2.500000 24.108000 49.709858 61.468750 15481 2 0.000000 1 2.500000 26.404000 58.989032 1.756250 @@ -15499,7 +15499,7 @@ Atoms 15483 2 0.000000 1 2.500000 28.700000 62.965820 1.756250 15484 2 0.000000 -1 2.500000 28.700000 62.965820 1.756250 15485 2 0.000000 1 2.500000 21.812000 61.640224 5.268750 -15486 2 0.000000 -1.000000 2.500000 21.812000 61.640224 5.268750 +15486 2 0.000000 -1 2.500000 21.812000 61.640224 5.268750 15487 2 0.000000 1 2.500000 24.108000 57.663435 5.268750 15488 2 0.000000 -1 2.500000 24.108000 57.663435 5.268750 15489 2 0.000000 1 2.500000 26.404000 58.989032 8.781250 @@ -15507,7 +15507,7 @@ Atoms 15491 2 0.000000 1 2.500000 28.700000 62.965820 8.781250 15492 2 0.000000 -1 2.500000 28.700000 62.965820 8.781250 15493 2 0.000000 1 2.500000 21.812000 61.640224 12.293750 -15494 2 0.000000 -1.000000 2.500000 21.812000 61.640224 12.293750 +15494 2 0.000000 -1 2.500000 21.812000 61.640224 12.293750 15495 2 0.000000 1 2.500000 24.108000 57.663435 12.293750 15496 2 0.000000 -1 2.500000 24.108000 57.663435 12.293750 15497 2 0.000000 1 2.500000 26.404000 58.989032 15.806250 @@ -15515,7 +15515,7 @@ Atoms 15499 2 0.000000 1 2.500000 28.700000 62.965820 15.806250 15500 2 0.000000 -1 2.500000 28.700000 62.965820 15.806250 15501 2 0.000000 1 2.500000 21.812000 61.640224 19.318750 -15502 2 0.000000 -1.000000 2.500000 21.812000 61.640224 19.318750 +15502 2 0.000000 -1 2.500000 21.812000 61.640224 19.318750 15503 2 0.000000 1 2.500000 24.108000 57.663435 19.318750 15504 2 0.000000 -1 2.500000 24.108000 57.663435 19.318750 15505 2 0.000000 1 2.500000 26.404000 58.989032 22.831250 @@ -15523,7 +15523,7 @@ Atoms 15507 2 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Atoms 15523 2 0.000000 1 2.500000 28.700000 62.965820 36.881250 15524 2 0.000000 -1 2.500000 28.700000 62.965820 36.881250 15525 2 0.000000 1 2.500000 21.812000 61.640224 40.393750 -15526 2 0.000000 -1.000000 2.500000 21.812000 61.640224 40.393750 +15526 2 0.000000 -1 2.500000 21.812000 61.640224 40.393750 15527 2 0.000000 1 2.500000 24.108000 57.663435 40.393750 15528 2 0.000000 -1 2.500000 24.108000 57.663435 40.393750 15529 2 0.000000 1 2.500000 26.404000 58.989032 43.906250 @@ -15547,7 +15547,7 @@ Atoms 15531 2 0.000000 1 2.500000 28.700000 62.965820 43.906250 15532 2 0.000000 -1 2.500000 28.700000 62.965820 43.906250 15533 2 0.000000 1 2.500000 21.812000 61.640224 47.418750 -15534 2 0.000000 -1.000000 2.500000 21.812000 61.640224 47.418750 +15534 2 0.000000 -1 2.500000 21.812000 61.640224 47.418750 15535 2 0.000000 1 2.500000 24.108000 57.663435 47.418750 15536 2 0.000000 -1 2.500000 24.108000 57.663435 47.418750 15537 2 0.000000 1 2.500000 26.404000 58.989032 50.931250 @@ 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1.756250 @@ -15571,7 +15571,7 @@ Atoms 15555 2 0.000000 1 2.500000 33.292000 7.290779 1.756250 15556 2 0.000000 -1 2.500000 33.292000 7.290779 1.756250 15557 2 0.000000 1 2.500000 26.404000 5.965183 5.268750 -15558 2 0.000000 -1.000000 2.500000 26.404000 5.965183 5.268750 +15558 2 0.000000 -1 2.500000 26.404000 5.965183 5.268750 15559 2 0.000000 1 2.500000 28.700000 1.988394 5.268750 15560 2 0.000000 -1 2.500000 28.700000 1.988394 5.268750 15561 2 0.000000 1 2.500000 30.996000 3.313991 8.781250 @@ -15579,7 +15579,7 @@ Atoms 15563 2 0.000000 1 2.500000 33.292000 7.290779 8.781250 15564 2 0.000000 -1 2.500000 33.292000 7.290779 8.781250 15565 2 0.000000 1 2.500000 26.404000 5.965183 12.293750 -15566 2 0.000000 -1.000000 2.500000 26.404000 5.965183 12.293750 +15566 2 0.000000 -1 2.500000 26.404000 5.965183 12.293750 15567 2 0.000000 1 2.500000 28.700000 1.988394 12.293750 15568 2 0.000000 -1 2.500000 28.700000 1.988394 12.293750 15569 2 0.000000 1 2.500000 30.996000 3.313991 15.806250 @@ 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22.831250 @@ -15667,7 +15667,7 @@ Atoms 15651 2 0.000000 1 2.500000 33.292000 15.244357 22.831250 15652 2 0.000000 -1 2.500000 33.292000 15.244357 22.831250 15653 2 0.000000 1 2.500000 26.404000 13.918760 26.343750 -15654 2 0.000000 -1.000000 2.500000 26.404000 13.918760 26.343750 +15654 2 0.000000 -1 2.500000 26.404000 13.918760 26.343750 15655 2 0.000000 1 2.500000 28.700000 9.941972 26.343750 15656 2 0.000000 -1 2.500000 28.700000 9.941972 26.343750 15657 2 0.000000 1 2.500000 30.996000 11.267568 29.856250 @@ -15675,7 +15675,7 @@ Atoms 15659 2 0.000000 1 2.500000 33.292000 15.244357 29.856250 15660 2 0.000000 -1 2.500000 33.292000 15.244357 29.856250 15661 2 0.000000 1 2.500000 26.404000 13.918760 33.368750 -15662 2 0.000000 -1.000000 2.500000 26.404000 13.918760 33.368750 +15662 2 0.000000 -1 2.500000 26.404000 13.918760 33.368750 15663 2 0.000000 1 2.500000 28.700000 9.941972 33.368750 15664 2 0.000000 -1 2.500000 28.700000 9.941972 33.368750 15665 2 0.000000 1 2.500000 30.996000 11.267568 36.881250 @@ -15683,7 +15683,7 @@ Atoms 15667 2 0.000000 1 2.500000 33.292000 15.244357 36.881250 15668 2 0.000000 -1 2.500000 33.292000 15.244357 36.881250 15669 2 0.000000 1 2.500000 26.404000 13.918760 40.393750 -15670 2 0.000000 -1.000000 2.500000 26.404000 13.918760 40.393750 +15670 2 0.000000 -1 2.500000 26.404000 13.918760 40.393750 15671 2 0.000000 1 2.500000 28.700000 9.941972 40.393750 15672 2 0.000000 -1 2.500000 28.700000 9.941972 40.393750 15673 2 0.000000 1 2.500000 30.996000 11.267568 43.906250 @@ -15691,7 +15691,7 @@ Atoms 15675 2 0.000000 1 2.500000 33.292000 15.244357 43.906250 15676 2 0.000000 -1 2.500000 33.292000 15.244357 43.906250 15677 2 0.000000 1 2.500000 26.404000 13.918760 47.418750 -15678 2 0.000000 -1.000000 2.500000 26.404000 13.918760 47.418750 +15678 2 0.000000 -1 2.500000 26.404000 13.918760 47.418750 15679 2 0.000000 1 2.500000 28.700000 9.941972 47.418750 15680 2 0.000000 -1 2.500000 28.700000 9.941972 47.418750 15681 2 0.000000 1 2.500000 30.996000 11.267568 50.931250 @@ -15699,7 +15699,7 @@ Atoms 15683 2 0.000000 1 2.500000 33.292000 15.244357 50.931250 15684 2 0.000000 -1 2.500000 33.292000 15.244357 50.931250 15685 2 0.000000 1 2.500000 26.404000 13.918760 54.443750 -15686 2 0.000000 -1.000000 2.500000 26.404000 13.918760 54.443750 +15686 2 0.000000 -1 2.500000 26.404000 13.918760 54.443750 15687 2 0.000000 1 2.500000 28.700000 9.941972 54.443750 15688 2 0.000000 -1 2.500000 28.700000 9.941972 54.443750 15689 2 0.000000 1 2.500000 30.996000 11.267568 57.956250 @@ -15707,7 +15707,7 @@ Atoms 15691 2 0.000000 1 2.500000 33.292000 15.244357 57.956250 15692 2 0.000000 -1 2.500000 33.292000 15.244357 57.956250 15693 2 0.000000 1 2.500000 26.404000 13.918760 61.468750 -15694 2 0.000000 -1.000000 2.500000 26.404000 13.918760 61.468750 +15694 2 0.000000 -1 2.500000 26.404000 13.918760 61.468750 15695 2 0.000000 1 2.500000 28.700000 9.941972 61.468750 15696 2 0.000000 -1 2.500000 28.700000 9.941972 61.468750 15697 2 0.000000 1 2.500000 30.996000 19.221145 1.756250 @@ -15715,7 +15715,7 @@ Atoms 15699 2 0.000000 1 2.500000 33.292000 23.197934 1.756250 15700 2 0.000000 -1 2.500000 33.292000 23.197934 1.756250 15701 2 0.000000 1 2.500000 26.404000 21.872338 5.268750 -15702 2 0.000000 -1.000000 2.500000 26.404000 21.872338 5.268750 +15702 2 0.000000 -1 2.500000 26.404000 21.872338 5.268750 15703 2 0.000000 1 2.500000 28.700000 17.895549 5.268750 15704 2 0.000000 -1 2.500000 28.700000 17.895549 5.268750 15705 2 0.000000 1 2.500000 30.996000 19.221145 8.781250 @@ -15723,7 +15723,7 @@ Atoms 15707 2 0.000000 1 2.500000 33.292000 23.197934 8.781250 15708 2 0.000000 -1 2.500000 33.292000 23.197934 8.781250 15709 2 0.000000 1 2.500000 26.404000 21.872338 12.293750 -15710 2 0.000000 -1.000000 2.500000 26.404000 21.872338 12.293750 +15710 2 0.000000 -1 2.500000 26.404000 21.872338 12.293750 15711 2 0.000000 1 2.500000 28.700000 17.895549 12.293750 15712 2 0.000000 -1 2.500000 28.700000 17.895549 12.293750 15713 2 0.000000 1 2.500000 30.996000 19.221145 15.806250 @@ -15731,7 +15731,7 @@ Atoms 15715 2 0.000000 1 2.500000 33.292000 23.197934 15.806250 15716 2 0.000000 -1 2.500000 33.292000 23.197934 15.806250 15717 2 0.000000 1 2.500000 26.404000 21.872338 19.318750 -15718 2 0.000000 -1.000000 2.500000 26.404000 21.872338 19.318750 +15718 2 0.000000 -1 2.500000 26.404000 21.872338 19.318750 15719 2 0.000000 1 2.500000 28.700000 17.895549 19.318750 15720 2 0.000000 -1 2.500000 28.700000 17.895549 19.318750 15721 2 0.000000 1 2.500000 30.996000 19.221145 22.831250 @@ -15739,7 +15739,7 @@ Atoms 15723 2 0.000000 1 2.500000 33.292000 23.197934 22.831250 15724 2 0.000000 -1 2.500000 33.292000 23.197934 22.831250 15725 2 0.000000 1 2.500000 26.404000 21.872338 26.343750 -15726 2 0.000000 -1.000000 2.500000 26.404000 21.872338 26.343750 +15726 2 0.000000 -1 2.500000 26.404000 21.872338 26.343750 15727 2 0.000000 1 2.500000 28.700000 17.895549 26.343750 15728 2 0.000000 -1 2.500000 28.700000 17.895549 26.343750 15729 2 0.000000 1 2.500000 30.996000 19.221145 29.856250 @@ -15747,7 +15747,7 @@ Atoms 15731 2 0.000000 1 2.500000 33.292000 23.197934 29.856250 15732 2 0.000000 -1 2.500000 33.292000 23.197934 29.856250 15733 2 0.000000 1 2.500000 26.404000 21.872338 33.368750 -15734 2 0.000000 -1.000000 2.500000 26.404000 21.872338 33.368750 +15734 2 0.000000 -1 2.500000 26.404000 21.872338 33.368750 15735 2 0.000000 1 2.500000 28.700000 17.895549 33.368750 15736 2 0.000000 -1 2.500000 28.700000 17.895549 33.368750 15737 2 0.000000 1 2.500000 30.996000 19.221145 36.881250 @@ -15755,7 +15755,7 @@ Atoms 15739 2 0.000000 1 2.500000 33.292000 23.197934 36.881250 15740 2 0.000000 -1 2.500000 33.292000 23.197934 36.881250 15741 2 0.000000 1 2.500000 26.404000 21.872338 40.393750 -15742 2 0.000000 -1.000000 2.500000 26.404000 21.872338 40.393750 +15742 2 0.000000 -1 2.500000 26.404000 21.872338 40.393750 15743 2 0.000000 1 2.500000 28.700000 17.895549 40.393750 15744 2 0.000000 -1 2.500000 28.700000 17.895549 40.393750 15745 2 0.000000 1 2.500000 30.996000 19.221145 43.906250 @@ -15763,7 +15763,7 @@ Atoms 15747 2 0.000000 1 2.500000 33.292000 23.197934 43.906250 15748 2 0.000000 -1 2.500000 33.292000 23.197934 43.906250 15749 2 0.000000 1 2.500000 26.404000 21.872338 47.418750 -15750 2 0.000000 -1.000000 2.500000 26.404000 21.872338 47.418750 +15750 2 0.000000 -1 2.500000 26.404000 21.872338 47.418750 15751 2 0.000000 1 2.500000 28.700000 17.895549 47.418750 15752 2 0.000000 -1 2.500000 28.700000 17.895549 47.418750 15753 2 0.000000 1 2.500000 30.996000 19.221145 50.931250 @@ -15771,7 +15771,7 @@ Atoms 15755 2 0.000000 1 2.500000 33.292000 23.197934 50.931250 15756 2 0.000000 -1 2.500000 33.292000 23.197934 50.931250 15757 2 0.000000 1 2.500000 26.404000 21.872338 54.443750 -15758 2 0.000000 -1.000000 2.500000 26.404000 21.872338 54.443750 +15758 2 0.000000 -1 2.500000 26.404000 21.872338 54.443750 15759 2 0.000000 1 2.500000 28.700000 17.895549 54.443750 15760 2 0.000000 -1 2.500000 28.700000 17.895549 54.443750 15761 2 0.000000 1 2.500000 30.996000 19.221145 57.956250 @@ -15779,7 +15779,7 @@ Atoms 15763 2 0.000000 1 2.500000 33.292000 23.197934 57.956250 15764 2 0.000000 -1 2.500000 33.292000 23.197934 57.956250 15765 2 0.000000 1 2.500000 26.404000 21.872338 61.468750 -15766 2 0.000000 -1.000000 2.500000 26.404000 21.872338 61.468750 +15766 2 0.000000 -1 2.500000 26.404000 21.872338 61.468750 15767 2 0.000000 1 2.500000 28.700000 17.895549 61.468750 15768 2 0.000000 -1 2.500000 28.700000 17.895549 61.468750 15769 2 0.000000 1 2.500000 30.996000 27.174722 1.756250 @@ -15787,7 +15787,7 @@ Atoms 15771 2 0.000000 1 2.500000 33.292000 31.151511 1.756250 15772 2 0.000000 -1 2.500000 33.292000 31.151511 1.756250 15773 2 0.000000 1 2.500000 26.404000 29.825915 5.268750 -15774 2 0.000000 -1.000000 2.500000 26.404000 29.825915 5.268750 +15774 2 0.000000 -1 2.500000 26.404000 29.825915 5.268750 15775 2 0.000000 1 2.500000 28.700000 25.849126 5.268750 15776 2 0.000000 -1 2.500000 28.700000 25.849126 5.268750 15777 2 0.000000 1 2.500000 30.996000 27.174722 8.781250 @@ -15795,7 +15795,7 @@ Atoms 15779 2 0.000000 1 2.500000 33.292000 31.151511 8.781250 15780 2 0.000000 -1 2.500000 33.292000 31.151511 8.781250 15781 2 0.000000 1 2.500000 26.404000 29.825915 12.293750 -15782 2 0.000000 -1.000000 2.500000 26.404000 29.825915 12.293750 +15782 2 0.000000 -1 2.500000 26.404000 29.825915 12.293750 15783 2 0.000000 1 2.500000 28.700000 25.849126 12.293750 15784 2 0.000000 -1 2.500000 28.700000 25.849126 12.293750 15785 2 0.000000 1 2.500000 30.996000 27.174722 15.806250 @@ -15803,7 +15803,7 @@ Atoms 15787 2 0.000000 1 2.500000 33.292000 31.151511 15.806250 15788 2 0.000000 -1 2.500000 33.292000 31.151511 15.806250 15789 2 0.000000 1 2.500000 26.404000 29.825915 19.318750 -15790 2 0.000000 -1.000000 2.500000 26.404000 29.825915 19.318750 +15790 2 0.000000 -1 2.500000 26.404000 29.825915 19.318750 15791 2 0.000000 1 2.500000 28.700000 25.849126 19.318750 15792 2 0.000000 -1 2.500000 28.700000 25.849126 19.318750 15793 2 0.000000 1 2.500000 30.996000 27.174722 22.831250 @@ -15811,7 +15811,7 @@ Atoms 15795 2 0.000000 1 2.500000 33.292000 31.151511 22.831250 15796 2 0.000000 -1 2.500000 33.292000 31.151511 22.831250 15797 2 0.000000 1 2.500000 26.404000 29.825915 26.343750 -15798 2 0.000000 -1.000000 2.500000 26.404000 29.825915 26.343750 +15798 2 0.000000 -1 2.500000 26.404000 29.825915 26.343750 15799 2 0.000000 1 2.500000 28.700000 25.849126 26.343750 15800 2 0.000000 -1 2.500000 28.700000 25.849126 26.343750 15801 2 0.000000 1 2.500000 30.996000 27.174722 29.856250 @@ -15819,7 +15819,7 @@ Atoms 15803 2 0.000000 1 2.500000 33.292000 31.151511 29.856250 15804 2 0.000000 -1 2.500000 33.292000 31.151511 29.856250 15805 2 0.000000 1 2.500000 26.404000 29.825915 33.368750 -15806 2 0.000000 -1.000000 2.500000 26.404000 29.825915 33.368750 +15806 2 0.000000 -1 2.500000 26.404000 29.825915 33.368750 15807 2 0.000000 1 2.500000 28.700000 25.849126 33.368750 15808 2 0.000000 -1 2.500000 28.700000 25.849126 33.368750 15809 2 0.000000 1 2.500000 30.996000 27.174722 36.881250 @@ -15827,7 +15827,7 @@ Atoms 15811 2 0.000000 1 2.500000 33.292000 31.151511 36.881250 15812 2 0.000000 -1 2.500000 33.292000 31.151511 36.881250 15813 2 0.000000 1 2.500000 26.404000 29.825915 40.393750 -15814 2 0.000000 -1.000000 2.500000 26.404000 29.825915 40.393750 +15814 2 0.000000 -1 2.500000 26.404000 29.825915 40.393750 15815 2 0.000000 1 2.500000 28.700000 25.849126 40.393750 15816 2 0.000000 -1 2.500000 28.700000 25.849126 40.393750 15817 2 0.000000 1 2.500000 30.996000 27.174722 43.906250 @@ -15835,7 +15835,7 @@ Atoms 15819 2 0.000000 1 2.500000 33.292000 31.151511 43.906250 15820 2 0.000000 -1 2.500000 33.292000 31.151511 43.906250 15821 2 0.000000 1 2.500000 26.404000 29.825915 47.418750 -15822 2 0.000000 -1.000000 2.500000 26.404000 29.825915 47.418750 +15822 2 0.000000 -1 2.500000 26.404000 29.825915 47.418750 15823 2 0.000000 1 2.500000 28.700000 25.849126 47.418750 15824 2 0.000000 -1 2.500000 28.700000 25.849126 47.418750 15825 2 0.000000 1 2.500000 30.996000 27.174722 50.931250 @@ -15843,7 +15843,7 @@ Atoms 15827 2 0.000000 1 2.500000 33.292000 31.151511 50.931250 15828 2 0.000000 -1 2.500000 33.292000 31.151511 50.931250 15829 2 0.000000 1 2.500000 26.404000 29.825915 54.443750 -15830 2 0.000000 -1.000000 2.500000 26.404000 29.825915 54.443750 +15830 2 0.000000 -1 2.500000 26.404000 29.825915 54.443750 15831 2 0.000000 1 2.500000 28.700000 25.849126 54.443750 15832 2 0.000000 -1 2.500000 28.700000 25.849126 54.443750 15833 2 0.000000 1 2.500000 30.996000 27.174722 57.956250 @@ -15851,7 +15851,7 @@ Atoms 15835 2 0.000000 1 2.500000 33.292000 31.151511 57.956250 15836 2 0.000000 -1 2.500000 33.292000 31.151511 57.956250 15837 2 0.000000 1 2.500000 26.404000 29.825915 61.468750 -15838 2 0.000000 -1.000000 2.500000 26.404000 29.825915 61.468750 +15838 2 0.000000 -1 2.500000 26.404000 29.825915 61.468750 15839 2 0.000000 1 2.500000 28.700000 25.849126 61.468750 15840 2 0.000000 -1 2.500000 28.700000 25.849126 61.468750 15841 2 0.000000 1 2.500000 30.996000 35.128300 1.756250 @@ -15859,7 +15859,7 @@ Atoms 15843 2 0.000000 1 2.500000 33.292000 39.105088 1.756250 15844 2 0.000000 -1 2.500000 33.292000 39.105088 1.756250 15845 2 0.000000 1 2.500000 26.404000 37.779492 5.268750 -15846 2 0.000000 -1.000000 2.500000 26.404000 37.779492 5.268750 +15846 2 0.000000 -1 2.500000 26.404000 37.779492 5.268750 15847 2 0.000000 1 2.500000 28.700000 33.802704 5.268750 15848 2 0.000000 -1 2.500000 28.700000 33.802704 5.268750 15849 2 0.000000 1 2.500000 30.996000 35.128300 8.781250 @@ -15867,7 +15867,7 @@ Atoms 15851 2 0.000000 1 2.500000 33.292000 39.105088 8.781250 15852 2 0.000000 -1 2.500000 33.292000 39.105088 8.781250 15853 2 0.000000 1 2.500000 26.404000 37.779492 12.293750 -15854 2 0.000000 -1.000000 2.500000 26.404000 37.779492 12.293750 +15854 2 0.000000 -1 2.500000 26.404000 37.779492 12.293750 15855 2 0.000000 1 2.500000 28.700000 33.802704 12.293750 15856 2 0.000000 -1 2.500000 28.700000 33.802704 12.293750 15857 2 0.000000 1 2.500000 30.996000 35.128300 15.806250 @@ -15875,7 +15875,7 @@ Atoms 15859 2 0.000000 1 2.500000 33.292000 39.105088 15.806250 15860 2 0.000000 -1 2.500000 33.292000 39.105088 15.806250 15861 2 0.000000 1 2.500000 26.404000 37.779492 19.318750 -15862 2 0.000000 -1.000000 2.500000 26.404000 37.779492 19.318750 +15862 2 0.000000 -1 2.500000 26.404000 37.779492 19.318750 15863 2 0.000000 1 2.500000 28.700000 33.802704 19.318750 15864 2 0.000000 -1 2.500000 28.700000 33.802704 19.318750 15865 2 0.000000 1 2.500000 30.996000 35.128300 22.831250 @@ -15883,7 +15883,7 @@ Atoms 15867 2 0.000000 1 2.500000 33.292000 39.105088 22.831250 15868 2 0.000000 -1 2.500000 33.292000 39.105088 22.831250 15869 2 0.000000 1 2.500000 26.404000 37.779492 26.343750 -15870 2 0.000000 -1.000000 2.500000 26.404000 37.779492 26.343750 +15870 2 0.000000 -1 2.500000 26.404000 37.779492 26.343750 15871 2 0.000000 1 2.500000 28.700000 33.802704 26.343750 15872 2 0.000000 -1 2.500000 28.700000 33.802704 26.343750 15873 2 0.000000 1 2.500000 30.996000 35.128300 29.856250 @@ -15891,7 +15891,7 @@ Atoms 15875 2 0.000000 1 2.500000 33.292000 39.105088 29.856250 15876 2 0.000000 -1 2.500000 33.292000 39.105088 29.856250 15877 2 0.000000 1 2.500000 26.404000 37.779492 33.368750 -15878 2 0.000000 -1.000000 2.500000 26.404000 37.779492 33.368750 +15878 2 0.000000 -1 2.500000 26.404000 37.779492 33.368750 15879 2 0.000000 1 2.500000 28.700000 33.802704 33.368750 15880 2 0.000000 -1 2.500000 28.700000 33.802704 33.368750 15881 2 0.000000 1 2.500000 30.996000 35.128300 36.881250 @@ -15899,7 +15899,7 @@ Atoms 15883 2 0.000000 1 2.500000 33.292000 39.105088 36.881250 15884 2 0.000000 -1 2.500000 33.292000 39.105088 36.881250 15885 2 0.000000 1 2.500000 26.404000 37.779492 40.393750 -15886 2 0.000000 -1.000000 2.500000 26.404000 37.779492 40.393750 +15886 2 0.000000 -1 2.500000 26.404000 37.779492 40.393750 15887 2 0.000000 1 2.500000 28.700000 33.802704 40.393750 15888 2 0.000000 -1 2.500000 28.700000 33.802704 40.393750 15889 2 0.000000 1 2.500000 30.996000 35.128300 43.906250 @@ -15907,7 +15907,7 @@ Atoms 15891 2 0.000000 1 2.500000 33.292000 39.105088 43.906250 15892 2 0.000000 -1 2.500000 33.292000 39.105088 43.906250 15893 2 0.000000 1 2.500000 26.404000 37.779492 47.418750 -15894 2 0.000000 -1.000000 2.500000 26.404000 37.779492 47.418750 +15894 2 0.000000 -1 2.500000 26.404000 37.779492 47.418750 15895 2 0.000000 1 2.500000 28.700000 33.802704 47.418750 15896 2 0.000000 -1 2.500000 28.700000 33.802704 47.418750 15897 2 0.000000 1 2.500000 30.996000 35.128300 50.931250 @@ -15915,7 +15915,7 @@ Atoms 15899 2 0.000000 1 2.500000 33.292000 39.105088 50.931250 15900 2 0.000000 -1 2.500000 33.292000 39.105088 50.931250 15901 2 0.000000 1 2.500000 26.404000 37.779492 54.443750 -15902 2 0.000000 -1.000000 2.500000 26.404000 37.779492 54.443750 +15902 2 0.000000 -1 2.500000 26.404000 37.779492 54.443750 15903 2 0.000000 1 2.500000 28.700000 33.802704 54.443750 15904 2 0.000000 -1 2.500000 28.700000 33.802704 54.443750 15905 2 0.000000 1 2.500000 30.996000 35.128300 57.956250 @@ -15923,7 +15923,7 @@ Atoms 15907 2 0.000000 1 2.500000 33.292000 39.105088 57.956250 15908 2 0.000000 -1 2.500000 33.292000 39.105088 57.956250 15909 2 0.000000 1 2.500000 26.404000 37.779492 61.468750 -15910 2 0.000000 -1.000000 2.500000 26.404000 37.779492 61.468750 +15910 2 0.000000 -1 2.500000 26.404000 37.779492 61.468750 15911 2 0.000000 1 2.500000 28.700000 33.802704 61.468750 15912 2 0.000000 -1 2.500000 28.700000 33.802704 61.468750 15913 2 0.000000 1 2.500000 30.996000 43.081877 1.756250 @@ -15931,7 +15931,7 @@ Atoms 15915 2 0.000000 1 2.500000 33.292000 47.058666 1.756250 15916 2 0.000000 -1 2.500000 33.292000 47.058666 1.756250 15917 2 0.000000 1 2.500000 26.404000 45.733070 5.268750 -15918 2 0.000000 -1.000000 2.500000 26.404000 45.733070 5.268750 +15918 2 0.000000 -1 2.500000 26.404000 45.733070 5.268750 15919 2 0.000000 1 2.500000 28.700000 41.756281 5.268750 15920 2 0.000000 -1 2.500000 28.700000 41.756281 5.268750 15921 2 0.000000 1 2.500000 30.996000 43.081877 8.781250 @@ -15939,7 +15939,7 @@ Atoms 15923 2 0.000000 1 2.500000 33.292000 47.058666 8.781250 15924 2 0.000000 -1 2.500000 33.292000 47.058666 8.781250 15925 2 0.000000 1 2.500000 26.404000 45.733070 12.293750 -15926 2 0.000000 -1.000000 2.500000 26.404000 45.733070 12.293750 +15926 2 0.000000 -1 2.500000 26.404000 45.733070 12.293750 15927 2 0.000000 1 2.500000 28.700000 41.756281 12.293750 15928 2 0.000000 -1 2.500000 28.700000 41.756281 12.293750 15929 2 0.000000 1 2.500000 30.996000 43.081877 15.806250 @@ -15947,7 +15947,7 @@ Atoms 15931 2 0.000000 1 2.500000 33.292000 47.058666 15.806250 15932 2 0.000000 -1 2.500000 33.292000 47.058666 15.806250 15933 2 0.000000 1 2.500000 26.404000 45.733070 19.318750 -15934 2 0.000000 -1.000000 2.500000 26.404000 45.733070 19.318750 +15934 2 0.000000 -1 2.500000 26.404000 45.733070 19.318750 15935 2 0.000000 1 2.500000 28.700000 41.756281 19.318750 15936 2 0.000000 -1 2.500000 28.700000 41.756281 19.318750 15937 2 0.000000 1 2.500000 30.996000 43.081877 22.831250 @@ -15955,7 +15955,7 @@ Atoms 15939 2 0.000000 1 2.500000 33.292000 47.058666 22.831250 15940 2 0.000000 -1 2.500000 33.292000 47.058666 22.831250 15941 2 0.000000 1 2.500000 26.404000 45.733070 26.343750 -15942 2 0.000000 -1.000000 2.500000 26.404000 45.733070 26.343750 +15942 2 0.000000 -1 2.500000 26.404000 45.733070 26.343750 15943 2 0.000000 1 2.500000 28.700000 41.756281 26.343750 15944 2 0.000000 -1 2.500000 28.700000 41.756281 26.343750 15945 2 0.000000 1 2.500000 30.996000 43.081877 29.856250 @@ -15963,7 +15963,7 @@ Atoms 15947 2 0.000000 1 2.500000 33.292000 47.058666 29.856250 15948 2 0.000000 -1 2.500000 33.292000 47.058666 29.856250 15949 2 0.000000 1 2.500000 26.404000 45.733070 33.368750 -15950 2 0.000000 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26.404000 53.686647 12.293750 -15998 2 0.000000 -1.000000 2.500000 26.404000 53.686647 12.293750 +15998 2 0.000000 -1 2.500000 26.404000 53.686647 12.293750 15999 2 0.000000 1 2.500000 28.700000 49.709858 12.293750 16000 2 0.000000 -1 2.500000 28.700000 49.709858 12.293750 16001 2 0.000000 1 2.500000 30.996000 51.035454 15.806250 @@ -16019,7 +16019,7 @@ Atoms 16003 2 0.000000 1 2.500000 33.292000 55.012243 15.806250 16004 2 0.000000 -1 2.500000 33.292000 55.012243 15.806250 16005 2 0.000000 1 2.500000 26.404000 53.686647 19.318750 -16006 2 0.000000 -1.000000 2.500000 26.404000 53.686647 19.318750 +16006 2 0.000000 -1 2.500000 26.404000 53.686647 19.318750 16007 2 0.000000 1 2.500000 28.700000 49.709858 19.318750 16008 2 0.000000 -1 2.500000 28.700000 49.709858 19.318750 16009 2 0.000000 1 2.500000 30.996000 51.035454 22.831250 @@ -16027,7 +16027,7 @@ Atoms 16011 2 0.000000 1 2.500000 33.292000 55.012243 22.831250 16012 2 0.000000 -1 2.500000 33.292000 55.012243 22.831250 16013 2 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36.881250 16029 2 0.000000 1 2.500000 26.404000 53.686647 40.393750 -16030 2 0.000000 -1.000000 2.500000 26.404000 53.686647 40.393750 +16030 2 0.000000 -1 2.500000 26.404000 53.686647 40.393750 16031 2 0.000000 1 2.500000 28.700000 49.709858 40.393750 16032 2 0.000000 -1 2.500000 28.700000 49.709858 40.393750 16033 2 0.000000 1 2.500000 30.996000 51.035454 43.906250 @@ -16051,7 +16051,7 @@ Atoms 16035 2 0.000000 1 2.500000 33.292000 55.012243 43.906250 16036 2 0.000000 -1 2.500000 33.292000 55.012243 43.906250 16037 2 0.000000 1 2.500000 26.404000 53.686647 47.418750 -16038 2 0.000000 -1.000000 2.500000 26.404000 53.686647 47.418750 +16038 2 0.000000 -1 2.500000 26.404000 53.686647 47.418750 16039 2 0.000000 1 2.500000 28.700000 49.709858 47.418750 16040 2 0.000000 -1 2.500000 28.700000 49.709858 47.418750 16041 2 0.000000 1 2.500000 30.996000 51.035454 50.931250 @@ -16059,7 +16059,7 @@ Atoms 16043 2 0.000000 1 2.500000 33.292000 55.012243 50.931250 16044 2 0.000000 -1 2.500000 33.292000 55.012243 50.931250 16045 2 0.000000 1 2.500000 26.404000 53.686647 54.443750 -16046 2 0.000000 -1.000000 2.500000 26.404000 53.686647 54.443750 +16046 2 0.000000 -1 2.500000 26.404000 53.686647 54.443750 16047 2 0.000000 1 2.500000 28.700000 49.709858 54.443750 16048 2 0.000000 -1 2.500000 28.700000 49.709858 54.443750 16049 2 0.000000 1 2.500000 30.996000 51.035454 57.956250 @@ -16067,7 +16067,7 @@ Atoms 16051 2 0.000000 1 2.500000 33.292000 55.012243 57.956250 16052 2 0.000000 -1 2.500000 33.292000 55.012243 57.956250 16053 2 0.000000 1 2.500000 26.404000 53.686647 61.468750 -16054 2 0.000000 -1.000000 2.500000 26.404000 53.686647 61.468750 +16054 2 0.000000 -1 2.500000 26.404000 53.686647 61.468750 16055 2 0.000000 1 2.500000 28.700000 49.709858 61.468750 16056 2 0.000000 -1 2.500000 28.700000 49.709858 61.468750 16057 2 0.000000 1 2.500000 30.996000 58.989032 1.756250 @@ -16075,7 +16075,7 @@ Atoms 16059 2 0.000000 1 2.500000 33.292000 62.965820 1.756250 16060 2 0.000000 -1 2.500000 33.292000 62.965820 1.756250 16061 2 0.000000 1 2.500000 26.404000 61.640224 5.268750 -16062 2 0.000000 -1.000000 2.500000 26.404000 61.640224 5.268750 +16062 2 0.000000 -1 2.500000 26.404000 61.640224 5.268750 16063 2 0.000000 1 2.500000 28.700000 57.663435 5.268750 16064 2 0.000000 -1 2.500000 28.700000 57.663435 5.268750 16065 2 0.000000 1 2.500000 30.996000 58.989032 8.781250 @@ -16083,7 +16083,7 @@ Atoms 16067 2 0.000000 1 2.500000 33.292000 62.965820 8.781250 16068 2 0.000000 -1 2.500000 33.292000 62.965820 8.781250 16069 2 0.000000 1 2.500000 26.404000 61.640224 12.293750 -16070 2 0.000000 -1.000000 2.500000 26.404000 61.640224 12.293750 +16070 2 0.000000 -1 2.500000 26.404000 61.640224 12.293750 16071 2 0.000000 1 2.500000 28.700000 57.663435 12.293750 16072 2 0.000000 -1 2.500000 28.700000 57.663435 12.293750 16073 2 0.000000 1 2.500000 30.996000 58.989032 15.806250 @@ -16091,7 +16091,7 @@ Atoms 16075 2 0.000000 1 2.500000 33.292000 62.965820 15.806250 16076 2 0.000000 -1 2.500000 33.292000 62.965820 15.806250 16077 2 0.000000 1 2.500000 26.404000 61.640224 19.318750 -16078 2 0.000000 -1.000000 2.500000 26.404000 61.640224 19.318750 +16078 2 0.000000 -1 2.500000 26.404000 61.640224 19.318750 16079 2 0.000000 1 2.500000 28.700000 57.663435 19.318750 16080 2 0.000000 -1 2.500000 28.700000 57.663435 19.318750 16081 2 0.000000 1 2.500000 30.996000 58.989032 22.831250 @@ -16099,7 +16099,7 @@ Atoms 16083 2 0.000000 1 2.500000 33.292000 62.965820 22.831250 16084 2 0.000000 -1 2.500000 33.292000 62.965820 22.831250 16085 2 0.000000 1 2.500000 26.404000 61.640224 26.343750 -16086 2 0.000000 -1.000000 2.500000 26.404000 61.640224 26.343750 +16086 2 0.000000 -1 2.500000 26.404000 61.640224 26.343750 16087 2 0.000000 1 2.500000 28.700000 57.663435 26.343750 16088 2 0.000000 -1 2.500000 28.700000 57.663435 26.343750 16089 2 0.000000 1 2.500000 30.996000 58.989032 29.856250 @@ -16107,7 +16107,7 @@ Atoms 16091 2 0.000000 1 2.500000 33.292000 62.965820 29.856250 16092 2 0.000000 -1 2.500000 33.292000 62.965820 29.856250 16093 2 0.000000 1 2.500000 26.404000 61.640224 33.368750 -16094 2 0.000000 -1.000000 2.500000 26.404000 61.640224 33.368750 +16094 2 0.000000 -1 2.500000 26.404000 61.640224 33.368750 16095 2 0.000000 1 2.500000 28.700000 57.663435 33.368750 16096 2 0.000000 -1 2.500000 28.700000 57.663435 33.368750 16097 2 0.000000 1 2.500000 30.996000 58.989032 36.881250 @@ -16115,7 +16115,7 @@ Atoms 16099 2 0.000000 1 2.500000 33.292000 62.965820 36.881250 16100 2 0.000000 -1 2.500000 33.292000 62.965820 36.881250 16101 2 0.000000 1 2.500000 26.404000 61.640224 40.393750 -16102 2 0.000000 -1.000000 2.500000 26.404000 61.640224 40.393750 +16102 2 0.000000 -1 2.500000 26.404000 61.640224 40.393750 16103 2 0.000000 1 2.500000 28.700000 57.663435 40.393750 16104 2 0.000000 -1 2.500000 28.700000 57.663435 40.393750 16105 2 0.000000 1 2.500000 30.996000 58.989032 43.906250 @@ -16123,7 +16123,7 @@ Atoms 16107 2 0.000000 1 2.500000 33.292000 62.965820 43.906250 16108 2 0.000000 -1 2.500000 33.292000 62.965820 43.906250 16109 2 0.000000 1 2.500000 26.404000 61.640224 47.418750 -16110 2 0.000000 -1.000000 2.500000 26.404000 61.640224 47.418750 +16110 2 0.000000 -1 2.500000 26.404000 61.640224 47.418750 16111 2 0.000000 1 2.500000 28.700000 57.663435 47.418750 16112 2 0.000000 -1 2.500000 28.700000 57.663435 47.418750 16113 2 0.000000 1 2.500000 30.996000 58.989032 50.931250 @@ -16131,7 +16131,7 @@ Atoms 16115 2 0.000000 1 2.500000 33.292000 62.965820 50.931250 16116 2 0.000000 -1 2.500000 33.292000 62.965820 50.931250 16117 2 0.000000 1 2.500000 26.404000 61.640224 54.443750 -16118 2 0.000000 -1.000000 2.500000 26.404000 61.640224 54.443750 +16118 2 0.000000 -1 2.500000 26.404000 61.640224 54.443750 16119 2 0.000000 1 2.500000 28.700000 57.663435 54.443750 16120 2 0.000000 -1 2.500000 28.700000 57.663435 54.443750 16121 2 0.000000 1 2.500000 30.996000 58.989032 57.956250 @@ -16139,7 +16139,7 @@ Atoms 16123 2 0.000000 1 2.500000 33.292000 62.965820 57.956250 16124 2 0.000000 -1 2.500000 33.292000 62.965820 57.956250 16125 2 0.000000 1 2.500000 26.404000 61.640224 61.468750 -16126 2 0.000000 -1.000000 2.500000 26.404000 61.640224 61.468750 +16126 2 0.000000 -1 2.500000 26.404000 61.640224 61.468750 16127 2 0.000000 1 2.500000 28.700000 57.663435 61.468750 16128 2 0.000000 -1 2.500000 28.700000 57.663435 61.468750 16129 2 0.000000 1 2.500000 35.588000 3.313991 1.756250 @@ -16147,7 +16147,7 @@ Atoms 16131 2 0.000000 1 2.500000 37.884000 7.290779 1.756250 16132 2 0.000000 -1 2.500000 37.884000 7.290779 1.756250 16133 2 0.000000 1 2.500000 30.996000 5.965183 5.268750 -16134 2 0.000000 -1.000000 2.500000 30.996000 5.965183 5.268750 +16134 2 0.000000 -1 2.500000 30.996000 5.965183 5.268750 16135 2 0.000000 1 2.500000 33.292000 1.988394 5.268750 16136 2 0.000000 -1 2.500000 33.292000 1.988394 5.268750 16137 2 0.000000 1 2.500000 35.588000 3.313991 8.781250 @@ -16155,7 +16155,7 @@ Atoms 16139 2 0.000000 1 2.500000 37.884000 7.290779 8.781250 16140 2 0.000000 -1 2.500000 37.884000 7.290779 8.781250 16141 2 0.000000 1 2.500000 30.996000 5.965183 12.293750 -16142 2 0.000000 -1.000000 2.500000 30.996000 5.965183 12.293750 +16142 2 0.000000 -1 2.500000 30.996000 5.965183 12.293750 16143 2 0.000000 1 2.500000 33.292000 1.988394 12.293750 16144 2 0.000000 -1 2.500000 33.292000 1.988394 12.293750 16145 2 0.000000 1 2.500000 35.588000 3.313991 15.806250 @@ -16163,7 +16163,7 @@ Atoms 16147 2 0.000000 1 2.500000 37.884000 7.290779 15.806250 16148 2 0.000000 -1 2.500000 37.884000 7.290779 15.806250 16149 2 0.000000 1 2.500000 30.996000 5.965183 19.318750 -16150 2 0.000000 -1.000000 2.500000 30.996000 5.965183 19.318750 +16150 2 0.000000 -1 2.500000 30.996000 5.965183 19.318750 16151 2 0.000000 1 2.500000 33.292000 1.988394 19.318750 16152 2 0.000000 -1 2.500000 33.292000 1.988394 19.318750 16153 2 0.000000 1 2.500000 35.588000 3.313991 22.831250 @@ -16171,7 +16171,7 @@ Atoms 16155 2 0.000000 1 2.500000 37.884000 7.290779 22.831250 16156 2 0.000000 -1 2.500000 37.884000 7.290779 22.831250 16157 2 0.000000 1 2.500000 30.996000 5.965183 26.343750 -16158 2 0.000000 -1.000000 2.500000 30.996000 5.965183 26.343750 +16158 2 0.000000 -1 2.500000 30.996000 5.965183 26.343750 16159 2 0.000000 1 2.500000 33.292000 1.988394 26.343750 16160 2 0.000000 -1 2.500000 33.292000 1.988394 26.343750 16161 2 0.000000 1 2.500000 35.588000 3.313991 29.856250 @@ -16179,7 +16179,7 @@ Atoms 16163 2 0.000000 1 2.500000 37.884000 7.290779 29.856250 16164 2 0.000000 -1 2.500000 37.884000 7.290779 29.856250 16165 2 0.000000 1 2.500000 30.996000 5.965183 33.368750 -16166 2 0.000000 -1.000000 2.500000 30.996000 5.965183 33.368750 +16166 2 0.000000 -1 2.500000 30.996000 5.965183 33.368750 16167 2 0.000000 1 2.500000 33.292000 1.988394 33.368750 16168 2 0.000000 -1 2.500000 33.292000 1.988394 33.368750 16169 2 0.000000 1 2.500000 35.588000 3.313991 36.881250 @@ -16187,7 +16187,7 @@ Atoms 16171 2 0.000000 1 2.500000 37.884000 7.290779 36.881250 16172 2 0.000000 -1 2.500000 37.884000 7.290779 36.881250 16173 2 0.000000 1 2.500000 30.996000 5.965183 40.393750 -16174 2 0.000000 -1.000000 2.500000 30.996000 5.965183 40.393750 +16174 2 0.000000 -1 2.500000 30.996000 5.965183 40.393750 16175 2 0.000000 1 2.500000 33.292000 1.988394 40.393750 16176 2 0.000000 -1 2.500000 33.292000 1.988394 40.393750 16177 2 0.000000 1 2.500000 35.588000 3.313991 43.906250 @@ -16195,7 +16195,7 @@ Atoms 16179 2 0.000000 1 2.500000 37.884000 7.290779 43.906250 16180 2 0.000000 -1 2.500000 37.884000 7.290779 43.906250 16181 2 0.000000 1 2.500000 30.996000 5.965183 47.418750 -16182 2 0.000000 -1.000000 2.500000 30.996000 5.965183 47.418750 +16182 2 0.000000 -1 2.500000 30.996000 5.965183 47.418750 16183 2 0.000000 1 2.500000 33.292000 1.988394 47.418750 16184 2 0.000000 -1 2.500000 33.292000 1.988394 47.418750 16185 2 0.000000 1 2.500000 35.588000 3.313991 50.931250 @@ -16203,7 +16203,7 @@ Atoms 16187 2 0.000000 1 2.500000 37.884000 7.290779 50.931250 16188 2 0.000000 -1 2.500000 37.884000 7.290779 50.931250 16189 2 0.000000 1 2.500000 30.996000 5.965183 54.443750 -16190 2 0.000000 -1.000000 2.500000 30.996000 5.965183 54.443750 +16190 2 0.000000 -1 2.500000 30.996000 5.965183 54.443750 16191 2 0.000000 1 2.500000 33.292000 1.988394 54.443750 16192 2 0.000000 -1 2.500000 33.292000 1.988394 54.443750 16193 2 0.000000 1 2.500000 35.588000 3.313991 57.956250 @@ -16211,7 +16211,7 @@ Atoms 16195 2 0.000000 1 2.500000 37.884000 7.290779 57.956250 16196 2 0.000000 -1 2.500000 37.884000 7.290779 57.956250 16197 2 0.000000 1 2.500000 30.996000 5.965183 61.468750 -16198 2 0.000000 -1.000000 2.500000 30.996000 5.965183 61.468750 +16198 2 0.000000 -1 2.500000 30.996000 5.965183 61.468750 16199 2 0.000000 1 2.500000 33.292000 1.988394 61.468750 16200 2 0.000000 -1 2.500000 33.292000 1.988394 61.468750 16201 2 0.000000 1 2.500000 35.588000 11.267568 1.756250 @@ -16219,7 +16219,7 @@ Atoms 16203 2 0.000000 1 2.500000 37.884000 15.244357 1.756250 16204 2 0.000000 -1 2.500000 37.884000 15.244357 1.756250 16205 2 0.000000 1 2.500000 30.996000 13.918760 5.268750 -16206 2 0.000000 -1.000000 2.500000 30.996000 13.918760 5.268750 +16206 2 0.000000 -1 2.500000 30.996000 13.918760 5.268750 16207 2 0.000000 1 2.500000 33.292000 9.941972 5.268750 16208 2 0.000000 -1 2.500000 33.292000 9.941972 5.268750 16209 2 0.000000 1 2.500000 35.588000 11.267568 8.781250 @@ -16227,7 +16227,7 @@ Atoms 16211 2 0.000000 1 2.500000 37.884000 15.244357 8.781250 16212 2 0.000000 -1 2.500000 37.884000 15.244357 8.781250 16213 2 0.000000 1 2.500000 30.996000 13.918760 12.293750 -16214 2 0.000000 -1.000000 2.500000 30.996000 13.918760 12.293750 +16214 2 0.000000 -1 2.500000 30.996000 13.918760 12.293750 16215 2 0.000000 1 2.500000 33.292000 9.941972 12.293750 16216 2 0.000000 -1 2.500000 33.292000 9.941972 12.293750 16217 2 0.000000 1 2.500000 35.588000 11.267568 15.806250 @@ -16235,7 +16235,7 @@ Atoms 16219 2 0.000000 1 2.500000 37.884000 15.244357 15.806250 16220 2 0.000000 -1 2.500000 37.884000 15.244357 15.806250 16221 2 0.000000 1 2.500000 30.996000 13.918760 19.318750 -16222 2 0.000000 -1.000000 2.500000 30.996000 13.918760 19.318750 +16222 2 0.000000 -1 2.500000 30.996000 13.918760 19.318750 16223 2 0.000000 1 2.500000 33.292000 9.941972 19.318750 16224 2 0.000000 -1 2.500000 33.292000 9.941972 19.318750 16225 2 0.000000 1 2.500000 35.588000 11.267568 22.831250 @@ -16243,7 +16243,7 @@ Atoms 16227 2 0.000000 1 2.500000 37.884000 15.244357 22.831250 16228 2 0.000000 -1 2.500000 37.884000 15.244357 22.831250 16229 2 0.000000 1 2.500000 30.996000 13.918760 26.343750 -16230 2 0.000000 -1.000000 2.500000 30.996000 13.918760 26.343750 +16230 2 0.000000 -1 2.500000 30.996000 13.918760 26.343750 16231 2 0.000000 1 2.500000 33.292000 9.941972 26.343750 16232 2 0.000000 -1 2.500000 33.292000 9.941972 26.343750 16233 2 0.000000 1 2.500000 35.588000 11.267568 29.856250 @@ -16251,7 +16251,7 @@ Atoms 16235 2 0.000000 1 2.500000 37.884000 15.244357 29.856250 16236 2 0.000000 -1 2.500000 37.884000 15.244357 29.856250 16237 2 0.000000 1 2.500000 30.996000 13.918760 33.368750 -16238 2 0.000000 -1.000000 2.500000 30.996000 13.918760 33.368750 +16238 2 0.000000 -1 2.500000 30.996000 13.918760 33.368750 16239 2 0.000000 1 2.500000 33.292000 9.941972 33.368750 16240 2 0.000000 -1 2.500000 33.292000 9.941972 33.368750 16241 2 0.000000 1 2.500000 35.588000 11.267568 36.881250 @@ -16259,7 +16259,7 @@ Atoms 16243 2 0.000000 1 2.500000 37.884000 15.244357 36.881250 16244 2 0.000000 -1 2.500000 37.884000 15.244357 36.881250 16245 2 0.000000 1 2.500000 30.996000 13.918760 40.393750 -16246 2 0.000000 -1.000000 2.500000 30.996000 13.918760 40.393750 +16246 2 0.000000 -1 2.500000 30.996000 13.918760 40.393750 16247 2 0.000000 1 2.500000 33.292000 9.941972 40.393750 16248 2 0.000000 -1 2.500000 33.292000 9.941972 40.393750 16249 2 0.000000 1 2.500000 35.588000 11.267568 43.906250 @@ -16267,7 +16267,7 @@ Atoms 16251 2 0.000000 1 2.500000 37.884000 15.244357 43.906250 16252 2 0.000000 -1 2.500000 37.884000 15.244357 43.906250 16253 2 0.000000 1 2.500000 30.996000 13.918760 47.418750 -16254 2 0.000000 -1.000000 2.500000 30.996000 13.918760 47.418750 +16254 2 0.000000 -1 2.500000 30.996000 13.918760 47.418750 16255 2 0.000000 1 2.500000 33.292000 9.941972 47.418750 16256 2 0.000000 -1 2.500000 33.292000 9.941972 47.418750 16257 2 0.000000 1 2.500000 35.588000 11.267568 50.931250 @@ -16275,7 +16275,7 @@ Atoms 16259 2 0.000000 1 2.500000 37.884000 15.244357 50.931250 16260 2 0.000000 -1 2.500000 37.884000 15.244357 50.931250 16261 2 0.000000 1 2.500000 30.996000 13.918760 54.443750 -16262 2 0.000000 -1.000000 2.500000 30.996000 13.918760 54.443750 +16262 2 0.000000 -1 2.500000 30.996000 13.918760 54.443750 16263 2 0.000000 1 2.500000 33.292000 9.941972 54.443750 16264 2 0.000000 -1 2.500000 33.292000 9.941972 54.443750 16265 2 0.000000 1 2.500000 35.588000 11.267568 57.956250 @@ -16283,7 +16283,7 @@ Atoms 16267 2 0.000000 1 2.500000 37.884000 15.244357 57.956250 16268 2 0.000000 -1 2.500000 37.884000 15.244357 57.956250 16269 2 0.000000 1 2.500000 30.996000 13.918760 61.468750 -16270 2 0.000000 -1.000000 2.500000 30.996000 13.918760 61.468750 +16270 2 0.000000 -1 2.500000 30.996000 13.918760 61.468750 16271 2 0.000000 1 2.500000 33.292000 9.941972 61.468750 16272 2 0.000000 -1 2.500000 33.292000 9.941972 61.468750 16273 2 0.000000 1 2.500000 35.588000 19.221145 1.756250 @@ -16291,7 +16291,7 @@ Atoms 16275 2 0.000000 1 2.500000 37.884000 23.197934 1.756250 16276 2 0.000000 -1 2.500000 37.884000 23.197934 1.756250 16277 2 0.000000 1 2.500000 30.996000 21.872338 5.268750 -16278 2 0.000000 -1.000000 2.500000 30.996000 21.872338 5.268750 +16278 2 0.000000 -1 2.500000 30.996000 21.872338 5.268750 16279 2 0.000000 1 2.500000 33.292000 17.895549 5.268750 16280 2 0.000000 -1 2.500000 33.292000 17.895549 5.268750 16281 2 0.000000 1 2.500000 35.588000 19.221145 8.781250 @@ -16299,7 +16299,7 @@ Atoms 16283 2 0.000000 1 2.500000 37.884000 23.197934 8.781250 16284 2 0.000000 -1 2.500000 37.884000 23.197934 8.781250 16285 2 0.000000 1 2.500000 30.996000 21.872338 12.293750 -16286 2 0.000000 -1.000000 2.500000 30.996000 21.872338 12.293750 +16286 2 0.000000 -1 2.500000 30.996000 21.872338 12.293750 16287 2 0.000000 1 2.500000 33.292000 17.895549 12.293750 16288 2 0.000000 -1 2.500000 33.292000 17.895549 12.293750 16289 2 0.000000 1 2.500000 35.588000 19.221145 15.806250 @@ -16307,7 +16307,7 @@ Atoms 16291 2 0.000000 1 2.500000 37.884000 23.197934 15.806250 16292 2 0.000000 -1 2.500000 37.884000 23.197934 15.806250 16293 2 0.000000 1 2.500000 30.996000 21.872338 19.318750 -16294 2 0.000000 -1.000000 2.500000 30.996000 21.872338 19.318750 +16294 2 0.000000 -1 2.500000 30.996000 21.872338 19.318750 16295 2 0.000000 1 2.500000 33.292000 17.895549 19.318750 16296 2 0.000000 -1 2.500000 33.292000 17.895549 19.318750 16297 2 0.000000 1 2.500000 35.588000 19.221145 22.831250 @@ -16315,7 +16315,7 @@ Atoms 16299 2 0.000000 1 2.500000 37.884000 23.197934 22.831250 16300 2 0.000000 -1 2.500000 37.884000 23.197934 22.831250 16301 2 0.000000 1 2.500000 30.996000 21.872338 26.343750 -16302 2 0.000000 -1.000000 2.500000 30.996000 21.872338 26.343750 +16302 2 0.000000 -1 2.500000 30.996000 21.872338 26.343750 16303 2 0.000000 1 2.500000 33.292000 17.895549 26.343750 16304 2 0.000000 -1 2.500000 33.292000 17.895549 26.343750 16305 2 0.000000 1 2.500000 35.588000 19.221145 29.856250 @@ -16323,7 +16323,7 @@ Atoms 16307 2 0.000000 1 2.500000 37.884000 23.197934 29.856250 16308 2 0.000000 -1 2.500000 37.884000 23.197934 29.856250 16309 2 0.000000 1 2.500000 30.996000 21.872338 33.368750 -16310 2 0.000000 -1.000000 2.500000 30.996000 21.872338 33.368750 +16310 2 0.000000 -1 2.500000 30.996000 21.872338 33.368750 16311 2 0.000000 1 2.500000 33.292000 17.895549 33.368750 16312 2 0.000000 -1 2.500000 33.292000 17.895549 33.368750 16313 2 0.000000 1 2.500000 35.588000 19.221145 36.881250 @@ -16331,7 +16331,7 @@ Atoms 16315 2 0.000000 1 2.500000 37.884000 23.197934 36.881250 16316 2 0.000000 -1 2.500000 37.884000 23.197934 36.881250 16317 2 0.000000 1 2.500000 30.996000 21.872338 40.393750 -16318 2 0.000000 -1.000000 2.500000 30.996000 21.872338 40.393750 +16318 2 0.000000 -1 2.500000 30.996000 21.872338 40.393750 16319 2 0.000000 1 2.500000 33.292000 17.895549 40.393750 16320 2 0.000000 -1 2.500000 33.292000 17.895549 40.393750 16321 2 0.000000 1 2.500000 35.588000 19.221145 43.906250 @@ -16339,7 +16339,7 @@ Atoms 16323 2 0.000000 1 2.500000 37.884000 23.197934 43.906250 16324 2 0.000000 -1 2.500000 37.884000 23.197934 43.906250 16325 2 0.000000 1 2.500000 30.996000 21.872338 47.418750 -16326 2 0.000000 -1.000000 2.500000 30.996000 21.872338 47.418750 +16326 2 0.000000 -1 2.500000 30.996000 21.872338 47.418750 16327 2 0.000000 1 2.500000 33.292000 17.895549 47.418750 16328 2 0.000000 -1 2.500000 33.292000 17.895549 47.418750 16329 2 0.000000 1 2.500000 35.588000 19.221145 50.931250 @@ -16347,7 +16347,7 @@ Atoms 16331 2 0.000000 1 2.500000 37.884000 23.197934 50.931250 16332 2 0.000000 -1 2.500000 37.884000 23.197934 50.931250 16333 2 0.000000 1 2.500000 30.996000 21.872338 54.443750 -16334 2 0.000000 -1.000000 2.500000 30.996000 21.872338 54.443750 +16334 2 0.000000 -1 2.500000 30.996000 21.872338 54.443750 16335 2 0.000000 1 2.500000 33.292000 17.895549 54.443750 16336 2 0.000000 -1 2.500000 33.292000 17.895549 54.443750 16337 2 0.000000 1 2.500000 35.588000 19.221145 57.956250 @@ -16355,7 +16355,7 @@ Atoms 16339 2 0.000000 1 2.500000 37.884000 23.197934 57.956250 16340 2 0.000000 -1 2.500000 37.884000 23.197934 57.956250 16341 2 0.000000 1 2.500000 30.996000 21.872338 61.468750 -16342 2 0.000000 -1.000000 2.500000 30.996000 21.872338 61.468750 +16342 2 0.000000 -1 2.500000 30.996000 21.872338 61.468750 16343 2 0.000000 1 2.500000 33.292000 17.895549 61.468750 16344 2 0.000000 -1 2.500000 33.292000 17.895549 61.468750 16345 2 0.000000 1 2.500000 35.588000 27.174722 1.756250 @@ -16363,7 +16363,7 @@ Atoms 16347 2 0.000000 1 2.500000 37.884000 31.151511 1.756250 16348 2 0.000000 -1 2.500000 37.884000 31.151511 1.756250 16349 2 0.000000 1 2.500000 30.996000 29.825915 5.268750 -16350 2 0.000000 -1.000000 2.500000 30.996000 29.825915 5.268750 +16350 2 0.000000 -1 2.500000 30.996000 29.825915 5.268750 16351 2 0.000000 1 2.500000 33.292000 25.849126 5.268750 16352 2 0.000000 -1 2.500000 33.292000 25.849126 5.268750 16353 2 0.000000 1 2.500000 35.588000 27.174722 8.781250 @@ -16371,7 +16371,7 @@ Atoms 16355 2 0.000000 1 2.500000 37.884000 31.151511 8.781250 16356 2 0.000000 -1 2.500000 37.884000 31.151511 8.781250 16357 2 0.000000 1 2.500000 30.996000 29.825915 12.293750 -16358 2 0.000000 -1.000000 2.500000 30.996000 29.825915 12.293750 +16358 2 0.000000 -1 2.500000 30.996000 29.825915 12.293750 16359 2 0.000000 1 2.500000 33.292000 25.849126 12.293750 16360 2 0.000000 -1 2.500000 33.292000 25.849126 12.293750 16361 2 0.000000 1 2.500000 35.588000 27.174722 15.806250 @@ -16379,7 +16379,7 @@ Atoms 16363 2 0.000000 1 2.500000 37.884000 31.151511 15.806250 16364 2 0.000000 -1 2.500000 37.884000 31.151511 15.806250 16365 2 0.000000 1 2.500000 30.996000 29.825915 19.318750 -16366 2 0.000000 -1.000000 2.500000 30.996000 29.825915 19.318750 +16366 2 0.000000 -1 2.500000 30.996000 29.825915 19.318750 16367 2 0.000000 1 2.500000 33.292000 25.849126 19.318750 16368 2 0.000000 -1 2.500000 33.292000 25.849126 19.318750 16369 2 0.000000 1 2.500000 35.588000 27.174722 22.831250 @@ -16387,7 +16387,7 @@ Atoms 16371 2 0.000000 1 2.500000 37.884000 31.151511 22.831250 16372 2 0.000000 -1 2.500000 37.884000 31.151511 22.831250 16373 2 0.000000 1 2.500000 30.996000 29.825915 26.343750 -16374 2 0.000000 -1.000000 2.500000 30.996000 29.825915 26.343750 +16374 2 0.000000 -1 2.500000 30.996000 29.825915 26.343750 16375 2 0.000000 1 2.500000 33.292000 25.849126 26.343750 16376 2 0.000000 -1 2.500000 33.292000 25.849126 26.343750 16377 2 0.000000 1 2.500000 35.588000 27.174722 29.856250 @@ -16395,7 +16395,7 @@ Atoms 16379 2 0.000000 1 2.500000 37.884000 31.151511 29.856250 16380 2 0.000000 -1 2.500000 37.884000 31.151511 29.856250 16381 2 0.000000 1 2.500000 30.996000 29.825915 33.368750 -16382 2 0.000000 -1.000000 2.500000 30.996000 29.825915 33.368750 +16382 2 0.000000 -1 2.500000 30.996000 29.825915 33.368750 16383 2 0.000000 1 2.500000 33.292000 25.849126 33.368750 16384 2 0.000000 -1 2.500000 33.292000 25.849126 33.368750 16385 2 0.000000 1 2.500000 35.588000 27.174722 36.881250 @@ -16403,7 +16403,7 @@ Atoms 16387 2 0.000000 1 2.500000 37.884000 31.151511 36.881250 16388 2 0.000000 -1 2.500000 37.884000 31.151511 36.881250 16389 2 0.000000 1 2.500000 30.996000 29.825915 40.393750 -16390 2 0.000000 -1.000000 2.500000 30.996000 29.825915 40.393750 +16390 2 0.000000 -1 2.500000 30.996000 29.825915 40.393750 16391 2 0.000000 1 2.500000 33.292000 25.849126 40.393750 16392 2 0.000000 -1 2.500000 33.292000 25.849126 40.393750 16393 2 0.000000 1 2.500000 35.588000 27.174722 43.906250 @@ -16411,7 +16411,7 @@ Atoms 16395 2 0.000000 1 2.500000 37.884000 31.151511 43.906250 16396 2 0.000000 -1 2.500000 37.884000 31.151511 43.906250 16397 2 0.000000 1 2.500000 30.996000 29.825915 47.418750 -16398 2 0.000000 -1.000000 2.500000 30.996000 29.825915 47.418750 +16398 2 0.000000 -1 2.500000 30.996000 29.825915 47.418750 16399 2 0.000000 1 2.500000 33.292000 25.849126 47.418750 16400 2 0.000000 -1 2.500000 33.292000 25.849126 47.418750 16401 2 0.000000 1 2.500000 35.588000 27.174722 50.931250 @@ -16419,7 +16419,7 @@ Atoms 16403 2 0.000000 1 2.500000 37.884000 31.151511 50.931250 16404 2 0.000000 -1 2.500000 37.884000 31.151511 50.931250 16405 2 0.000000 1 2.500000 30.996000 29.825915 54.443750 -16406 2 0.000000 -1.000000 2.500000 30.996000 29.825915 54.443750 +16406 2 0.000000 -1 2.500000 30.996000 29.825915 54.443750 16407 2 0.000000 1 2.500000 33.292000 25.849126 54.443750 16408 2 0.000000 -1 2.500000 33.292000 25.849126 54.443750 16409 2 0.000000 1 2.500000 35.588000 27.174722 57.956250 @@ -16427,7 +16427,7 @@ Atoms 16411 2 0.000000 1 2.500000 37.884000 31.151511 57.956250 16412 2 0.000000 -1 2.500000 37.884000 31.151511 57.956250 16413 2 0.000000 1 2.500000 30.996000 29.825915 61.468750 -16414 2 0.000000 -1.000000 2.500000 30.996000 29.825915 61.468750 +16414 2 0.000000 -1 2.500000 30.996000 29.825915 61.468750 16415 2 0.000000 1 2.500000 33.292000 25.849126 61.468750 16416 2 0.000000 -1 2.500000 33.292000 25.849126 61.468750 16417 2 0.000000 1 2.500000 35.588000 35.128300 1.756250 @@ -16435,7 +16435,7 @@ Atoms 16419 2 0.000000 1 2.500000 37.884000 39.105088 1.756250 16420 2 0.000000 -1 2.500000 37.884000 39.105088 1.756250 16421 2 0.000000 1 2.500000 30.996000 37.779492 5.268750 -16422 2 0.000000 -1.000000 2.500000 30.996000 37.779492 5.268750 +16422 2 0.000000 -1 2.500000 30.996000 37.779492 5.268750 16423 2 0.000000 1 2.500000 33.292000 33.802704 5.268750 16424 2 0.000000 -1 2.500000 33.292000 33.802704 5.268750 16425 2 0.000000 1 2.500000 35.588000 35.128300 8.781250 @@ -16443,7 +16443,7 @@ Atoms 16427 2 0.000000 1 2.500000 37.884000 39.105088 8.781250 16428 2 0.000000 -1 2.500000 37.884000 39.105088 8.781250 16429 2 0.000000 1 2.500000 30.996000 37.779492 12.293750 -16430 2 0.000000 -1.000000 2.500000 30.996000 37.779492 12.293750 +16430 2 0.000000 -1 2.500000 30.996000 37.779492 12.293750 16431 2 0.000000 1 2.500000 33.292000 33.802704 12.293750 16432 2 0.000000 -1 2.500000 33.292000 33.802704 12.293750 16433 2 0.000000 1 2.500000 35.588000 35.128300 15.806250 @@ -16451,7 +16451,7 @@ Atoms 16435 2 0.000000 1 2.500000 37.884000 39.105088 15.806250 16436 2 0.000000 -1 2.500000 37.884000 39.105088 15.806250 16437 2 0.000000 1 2.500000 30.996000 37.779492 19.318750 -16438 2 0.000000 -1.000000 2.500000 30.996000 37.779492 19.318750 +16438 2 0.000000 -1 2.500000 30.996000 37.779492 19.318750 16439 2 0.000000 1 2.500000 33.292000 33.802704 19.318750 16440 2 0.000000 -1 2.500000 33.292000 33.802704 19.318750 16441 2 0.000000 1 2.500000 35.588000 35.128300 22.831250 @@ -16459,7 +16459,7 @@ Atoms 16443 2 0.000000 1 2.500000 37.884000 39.105088 22.831250 16444 2 0.000000 -1 2.500000 37.884000 39.105088 22.831250 16445 2 0.000000 1 2.500000 30.996000 37.779492 26.343750 -16446 2 0.000000 -1.000000 2.500000 30.996000 37.779492 26.343750 +16446 2 0.000000 -1 2.500000 30.996000 37.779492 26.343750 16447 2 0.000000 1 2.500000 33.292000 33.802704 26.343750 16448 2 0.000000 -1 2.500000 33.292000 33.802704 26.343750 16449 2 0.000000 1 2.500000 35.588000 35.128300 29.856250 @@ -16467,7 +16467,7 @@ Atoms 16451 2 0.000000 1 2.500000 37.884000 39.105088 29.856250 16452 2 0.000000 -1 2.500000 37.884000 39.105088 29.856250 16453 2 0.000000 1 2.500000 30.996000 37.779492 33.368750 -16454 2 0.000000 -1.000000 2.500000 30.996000 37.779492 33.368750 +16454 2 0.000000 -1 2.500000 30.996000 37.779492 33.368750 16455 2 0.000000 1 2.500000 33.292000 33.802704 33.368750 16456 2 0.000000 -1 2.500000 33.292000 33.802704 33.368750 16457 2 0.000000 1 2.500000 35.588000 35.128300 36.881250 @@ -16475,7 +16475,7 @@ Atoms 16459 2 0.000000 1 2.500000 37.884000 39.105088 36.881250 16460 2 0.000000 -1 2.500000 37.884000 39.105088 36.881250 16461 2 0.000000 1 2.500000 30.996000 37.779492 40.393750 -16462 2 0.000000 -1.000000 2.500000 30.996000 37.779492 40.393750 +16462 2 0.000000 -1 2.500000 30.996000 37.779492 40.393750 16463 2 0.000000 1 2.500000 33.292000 33.802704 40.393750 16464 2 0.000000 -1 2.500000 33.292000 33.802704 40.393750 16465 2 0.000000 1 2.500000 35.588000 35.128300 43.906250 @@ -16483,7 +16483,7 @@ Atoms 16467 2 0.000000 1 2.500000 37.884000 39.105088 43.906250 16468 2 0.000000 -1 2.500000 37.884000 39.105088 43.906250 16469 2 0.000000 1 2.500000 30.996000 37.779492 47.418750 -16470 2 0.000000 -1.000000 2.500000 30.996000 37.779492 47.418750 +16470 2 0.000000 -1 2.500000 30.996000 37.779492 47.418750 16471 2 0.000000 1 2.500000 33.292000 33.802704 47.418750 16472 2 0.000000 -1 2.500000 33.292000 33.802704 47.418750 16473 2 0.000000 1 2.500000 35.588000 35.128300 50.931250 @@ -16491,7 +16491,7 @@ Atoms 16475 2 0.000000 1 2.500000 37.884000 39.105088 50.931250 16476 2 0.000000 -1 2.500000 37.884000 39.105088 50.931250 16477 2 0.000000 1 2.500000 30.996000 37.779492 54.443750 -16478 2 0.000000 -1.000000 2.500000 30.996000 37.779492 54.443750 +16478 2 0.000000 -1 2.500000 30.996000 37.779492 54.443750 16479 2 0.000000 1 2.500000 33.292000 33.802704 54.443750 16480 2 0.000000 -1 2.500000 33.292000 33.802704 54.443750 16481 2 0.000000 1 2.500000 35.588000 35.128300 57.956250 @@ -16499,7 +16499,7 @@ Atoms 16483 2 0.000000 1 2.500000 37.884000 39.105088 57.956250 16484 2 0.000000 -1 2.500000 37.884000 39.105088 57.956250 16485 2 0.000000 1 2.500000 30.996000 37.779492 61.468750 -16486 2 0.000000 -1.000000 2.500000 30.996000 37.779492 61.468750 +16486 2 0.000000 -1 2.500000 30.996000 37.779492 61.468750 16487 2 0.000000 1 2.500000 33.292000 33.802704 61.468750 16488 2 0.000000 -1 2.500000 33.292000 33.802704 61.468750 16489 2 0.000000 1 2.500000 35.588000 43.081877 1.756250 @@ -16507,7 +16507,7 @@ Atoms 16491 2 0.000000 1 2.500000 37.884000 47.058666 1.756250 16492 2 0.000000 -1 2.500000 37.884000 47.058666 1.756250 16493 2 0.000000 1 2.500000 30.996000 45.733070 5.268750 -16494 2 0.000000 -1.000000 2.500000 30.996000 45.733070 5.268750 +16494 2 0.000000 -1 2.500000 30.996000 45.733070 5.268750 16495 2 0.000000 1 2.500000 33.292000 41.756281 5.268750 16496 2 0.000000 -1 2.500000 33.292000 41.756281 5.268750 16497 2 0.000000 1 2.500000 35.588000 43.081877 8.781250 @@ -16515,7 +16515,7 @@ Atoms 16499 2 0.000000 1 2.500000 37.884000 47.058666 8.781250 16500 2 0.000000 -1 2.500000 37.884000 47.058666 8.781250 16501 2 0.000000 1 2.500000 30.996000 45.733070 12.293750 -16502 2 0.000000 -1.000000 2.500000 30.996000 45.733070 12.293750 +16502 2 0.000000 -1 2.500000 30.996000 45.733070 12.293750 16503 2 0.000000 1 2.500000 33.292000 41.756281 12.293750 16504 2 0.000000 -1 2.500000 33.292000 41.756281 12.293750 16505 2 0.000000 1 2.500000 35.588000 43.081877 15.806250 @@ -16523,7 +16523,7 @@ Atoms 16507 2 0.000000 1 2.500000 37.884000 47.058666 15.806250 16508 2 0.000000 -1 2.500000 37.884000 47.058666 15.806250 16509 2 0.000000 1 2.500000 30.996000 45.733070 19.318750 -16510 2 0.000000 -1.000000 2.500000 30.996000 45.733070 19.318750 +16510 2 0.000000 -1 2.500000 30.996000 45.733070 19.318750 16511 2 0.000000 1 2.500000 33.292000 41.756281 19.318750 16512 2 0.000000 -1 2.500000 33.292000 41.756281 19.318750 16513 2 0.000000 1 2.500000 35.588000 43.081877 22.831250 @@ -16531,7 +16531,7 @@ Atoms 16515 2 0.000000 1 2.500000 37.884000 47.058666 22.831250 16516 2 0.000000 -1 2.500000 37.884000 47.058666 22.831250 16517 2 0.000000 1 2.500000 30.996000 45.733070 26.343750 -16518 2 0.000000 -1.000000 2.500000 30.996000 45.733070 26.343750 +16518 2 0.000000 -1 2.500000 30.996000 45.733070 26.343750 16519 2 0.000000 1 2.500000 33.292000 41.756281 26.343750 16520 2 0.000000 -1 2.500000 33.292000 41.756281 26.343750 16521 2 0.000000 1 2.500000 35.588000 43.081877 29.856250 @@ -16539,7 +16539,7 @@ Atoms 16523 2 0.000000 1 2.500000 37.884000 47.058666 29.856250 16524 2 0.000000 -1 2.500000 37.884000 47.058666 29.856250 16525 2 0.000000 1 2.500000 30.996000 45.733070 33.368750 -16526 2 0.000000 -1.000000 2.500000 30.996000 45.733070 33.368750 +16526 2 0.000000 -1 2.500000 30.996000 45.733070 33.368750 16527 2 0.000000 1 2.500000 33.292000 41.756281 33.368750 16528 2 0.000000 -1 2.500000 33.292000 41.756281 33.368750 16529 2 0.000000 1 2.500000 35.588000 43.081877 36.881250 @@ -16547,7 +16547,7 @@ Atoms 16531 2 0.000000 1 2.500000 37.884000 47.058666 36.881250 16532 2 0.000000 -1 2.500000 37.884000 47.058666 36.881250 16533 2 0.000000 1 2.500000 30.996000 45.733070 40.393750 -16534 2 0.000000 -1.000000 2.500000 30.996000 45.733070 40.393750 +16534 2 0.000000 -1 2.500000 30.996000 45.733070 40.393750 16535 2 0.000000 1 2.500000 33.292000 41.756281 40.393750 16536 2 0.000000 -1 2.500000 33.292000 41.756281 40.393750 16537 2 0.000000 1 2.500000 35.588000 43.081877 43.906250 @@ -16555,7 +16555,7 @@ Atoms 16539 2 0.000000 1 2.500000 37.884000 47.058666 43.906250 16540 2 0.000000 -1 2.500000 37.884000 47.058666 43.906250 16541 2 0.000000 1 2.500000 30.996000 45.733070 47.418750 -16542 2 0.000000 -1.000000 2.500000 30.996000 45.733070 47.418750 +16542 2 0.000000 -1 2.500000 30.996000 45.733070 47.418750 16543 2 0.000000 1 2.500000 33.292000 41.756281 47.418750 16544 2 0.000000 -1 2.500000 33.292000 41.756281 47.418750 16545 2 0.000000 1 2.500000 35.588000 43.081877 50.931250 @@ -16563,7 +16563,7 @@ Atoms 16547 2 0.000000 1 2.500000 37.884000 47.058666 50.931250 16548 2 0.000000 -1 2.500000 37.884000 47.058666 50.931250 16549 2 0.000000 1 2.500000 30.996000 45.733070 54.443750 -16550 2 0.000000 -1.000000 2.500000 30.996000 45.733070 54.443750 +16550 2 0.000000 -1 2.500000 30.996000 45.733070 54.443750 16551 2 0.000000 1 2.500000 33.292000 41.756281 54.443750 16552 2 0.000000 -1 2.500000 33.292000 41.756281 54.443750 16553 2 0.000000 1 2.500000 35.588000 43.081877 57.956250 @@ -16571,7 +16571,7 @@ Atoms 16555 2 0.000000 1 2.500000 37.884000 47.058666 57.956250 16556 2 0.000000 -1 2.500000 37.884000 47.058666 57.956250 16557 2 0.000000 1 2.500000 30.996000 45.733070 61.468750 -16558 2 0.000000 -1.000000 2.500000 30.996000 45.733070 61.468750 +16558 2 0.000000 -1 2.500000 30.996000 45.733070 61.468750 16559 2 0.000000 1 2.500000 33.292000 41.756281 61.468750 16560 2 0.000000 -1 2.500000 33.292000 41.756281 61.468750 16561 2 0.000000 1 2.500000 35.588000 51.035454 1.756250 @@ -16579,7 +16579,7 @@ Atoms 16563 2 0.000000 1 2.500000 37.884000 55.012243 1.756250 16564 2 0.000000 -1 2.500000 37.884000 55.012243 1.756250 16565 2 0.000000 1 2.500000 30.996000 53.686647 5.268750 -16566 2 0.000000 -1.000000 2.500000 30.996000 53.686647 5.268750 +16566 2 0.000000 -1 2.500000 30.996000 53.686647 5.268750 16567 2 0.000000 1 2.500000 33.292000 49.709858 5.268750 16568 2 0.000000 -1 2.500000 33.292000 49.709858 5.268750 16569 2 0.000000 1 2.500000 35.588000 51.035454 8.781250 @@ -16587,7 +16587,7 @@ Atoms 16571 2 0.000000 1 2.500000 37.884000 55.012243 8.781250 16572 2 0.000000 -1 2.500000 37.884000 55.012243 8.781250 16573 2 0.000000 1 2.500000 30.996000 53.686647 12.293750 -16574 2 0.000000 -1.000000 2.500000 30.996000 53.686647 12.293750 +16574 2 0.000000 -1 2.500000 30.996000 53.686647 12.293750 16575 2 0.000000 1 2.500000 33.292000 49.709858 12.293750 16576 2 0.000000 -1 2.500000 33.292000 49.709858 12.293750 16577 2 0.000000 1 2.500000 35.588000 51.035454 15.806250 @@ -16595,7 +16595,7 @@ Atoms 16579 2 0.000000 1 2.500000 37.884000 55.012243 15.806250 16580 2 0.000000 -1 2.500000 37.884000 55.012243 15.806250 16581 2 0.000000 1 2.500000 30.996000 53.686647 19.318750 -16582 2 0.000000 -1.000000 2.500000 30.996000 53.686647 19.318750 +16582 2 0.000000 -1 2.500000 30.996000 53.686647 19.318750 16583 2 0.000000 1 2.500000 33.292000 49.709858 19.318750 16584 2 0.000000 -1 2.500000 33.292000 49.709858 19.318750 16585 2 0.000000 1 2.500000 35.588000 51.035454 22.831250 @@ -16603,7 +16603,7 @@ Atoms 16587 2 0.000000 1 2.500000 37.884000 55.012243 22.831250 16588 2 0.000000 -1 2.500000 37.884000 55.012243 22.831250 16589 2 0.000000 1 2.500000 30.996000 53.686647 26.343750 -16590 2 0.000000 -1.000000 2.500000 30.996000 53.686647 26.343750 +16590 2 0.000000 -1 2.500000 30.996000 53.686647 26.343750 16591 2 0.000000 1 2.500000 33.292000 49.709858 26.343750 16592 2 0.000000 -1 2.500000 33.292000 49.709858 26.343750 16593 2 0.000000 1 2.500000 35.588000 51.035454 29.856250 @@ -16611,7 +16611,7 @@ Atoms 16595 2 0.000000 1 2.500000 37.884000 55.012243 29.856250 16596 2 0.000000 -1 2.500000 37.884000 55.012243 29.856250 16597 2 0.000000 1 2.500000 30.996000 53.686647 33.368750 -16598 2 0.000000 -1.000000 2.500000 30.996000 53.686647 33.368750 +16598 2 0.000000 -1 2.500000 30.996000 53.686647 33.368750 16599 2 0.000000 1 2.500000 33.292000 49.709858 33.368750 16600 2 0.000000 -1 2.500000 33.292000 49.709858 33.368750 16601 2 0.000000 1 2.500000 35.588000 51.035454 36.881250 @@ -16619,7 +16619,7 @@ Atoms 16603 2 0.000000 1 2.500000 37.884000 55.012243 36.881250 16604 2 0.000000 -1 2.500000 37.884000 55.012243 36.881250 16605 2 0.000000 1 2.500000 30.996000 53.686647 40.393750 -16606 2 0.000000 -1.000000 2.500000 30.996000 53.686647 40.393750 +16606 2 0.000000 -1 2.500000 30.996000 53.686647 40.393750 16607 2 0.000000 1 2.500000 33.292000 49.709858 40.393750 16608 2 0.000000 -1 2.500000 33.292000 49.709858 40.393750 16609 2 0.000000 1 2.500000 35.588000 51.035454 43.906250 @@ -16627,7 +16627,7 @@ Atoms 16611 2 0.000000 1 2.500000 37.884000 55.012243 43.906250 16612 2 0.000000 -1 2.500000 37.884000 55.012243 43.906250 16613 2 0.000000 1 2.500000 30.996000 53.686647 47.418750 -16614 2 0.000000 -1.000000 2.500000 30.996000 53.686647 47.418750 +16614 2 0.000000 -1 2.500000 30.996000 53.686647 47.418750 16615 2 0.000000 1 2.500000 33.292000 49.709858 47.418750 16616 2 0.000000 -1 2.500000 33.292000 49.709858 47.418750 16617 2 0.000000 1 2.500000 35.588000 51.035454 50.931250 @@ -16635,7 +16635,7 @@ Atoms 16619 2 0.000000 1 2.500000 37.884000 55.012243 50.931250 16620 2 0.000000 -1 2.500000 37.884000 55.012243 50.931250 16621 2 0.000000 1 2.500000 30.996000 53.686647 54.443750 -16622 2 0.000000 -1.000000 2.500000 30.996000 53.686647 54.443750 +16622 2 0.000000 -1 2.500000 30.996000 53.686647 54.443750 16623 2 0.000000 1 2.500000 33.292000 49.709858 54.443750 16624 2 0.000000 -1 2.500000 33.292000 49.709858 54.443750 16625 2 0.000000 1 2.500000 35.588000 51.035454 57.956250 @@ -16643,7 +16643,7 @@ Atoms 16627 2 0.000000 1 2.500000 37.884000 55.012243 57.956250 16628 2 0.000000 -1 2.500000 37.884000 55.012243 57.956250 16629 2 0.000000 1 2.500000 30.996000 53.686647 61.468750 -16630 2 0.000000 -1.000000 2.500000 30.996000 53.686647 61.468750 +16630 2 0.000000 -1 2.500000 30.996000 53.686647 61.468750 16631 2 0.000000 1 2.500000 33.292000 49.709858 61.468750 16632 2 0.000000 -1 2.500000 33.292000 49.709858 61.468750 16633 2 0.000000 1 2.500000 35.588000 58.989032 1.756250 @@ -16651,7 +16651,7 @@ Atoms 16635 2 0.000000 1 2.500000 37.884000 62.965820 1.756250 16636 2 0.000000 -1 2.500000 37.884000 62.965820 1.756250 16637 2 0.000000 1 2.500000 30.996000 61.640224 5.268750 -16638 2 0.000000 -1.000000 2.500000 30.996000 61.640224 5.268750 +16638 2 0.000000 -1 2.500000 30.996000 61.640224 5.268750 16639 2 0.000000 1 2.500000 33.292000 57.663435 5.268750 16640 2 0.000000 -1 2.500000 33.292000 57.663435 5.268750 16641 2 0.000000 1 2.500000 35.588000 58.989032 8.781250 @@ -16659,7 +16659,7 @@ Atoms 16643 2 0.000000 1 2.500000 37.884000 62.965820 8.781250 16644 2 0.000000 -1 2.500000 37.884000 62.965820 8.781250 16645 2 0.000000 1 2.500000 30.996000 61.640224 12.293750 -16646 2 0.000000 -1.000000 2.500000 30.996000 61.640224 12.293750 +16646 2 0.000000 -1 2.500000 30.996000 61.640224 12.293750 16647 2 0.000000 1 2.500000 33.292000 57.663435 12.293750 16648 2 0.000000 -1 2.500000 33.292000 57.663435 12.293750 16649 2 0.000000 1 2.500000 35.588000 58.989032 15.806250 @@ -16667,7 +16667,7 @@ Atoms 16651 2 0.000000 1 2.500000 37.884000 62.965820 15.806250 16652 2 0.000000 -1 2.500000 37.884000 62.965820 15.806250 16653 2 0.000000 1 2.500000 30.996000 61.640224 19.318750 -16654 2 0.000000 -1.000000 2.500000 30.996000 61.640224 19.318750 +16654 2 0.000000 -1 2.500000 30.996000 61.640224 19.318750 16655 2 0.000000 1 2.500000 33.292000 57.663435 19.318750 16656 2 0.000000 -1 2.500000 33.292000 57.663435 19.318750 16657 2 0.000000 1 2.500000 35.588000 58.989032 22.831250 @@ -16675,7 +16675,7 @@ Atoms 16659 2 0.000000 1 2.500000 37.884000 62.965820 22.831250 16660 2 0.000000 -1 2.500000 37.884000 62.965820 22.831250 16661 2 0.000000 1 2.500000 30.996000 61.640224 26.343750 -16662 2 0.000000 -1.000000 2.500000 30.996000 61.640224 26.343750 +16662 2 0.000000 -1 2.500000 30.996000 61.640224 26.343750 16663 2 0.000000 1 2.500000 33.292000 57.663435 26.343750 16664 2 0.000000 -1 2.500000 33.292000 57.663435 26.343750 16665 2 0.000000 1 2.500000 35.588000 58.989032 29.856250 @@ -16683,7 +16683,7 @@ Atoms 16667 2 0.000000 1 2.500000 37.884000 62.965820 29.856250 16668 2 0.000000 -1 2.500000 37.884000 62.965820 29.856250 16669 2 0.000000 1 2.500000 30.996000 61.640224 33.368750 -16670 2 0.000000 -1.000000 2.500000 30.996000 61.640224 33.368750 +16670 2 0.000000 -1 2.500000 30.996000 61.640224 33.368750 16671 2 0.000000 1 2.500000 33.292000 57.663435 33.368750 16672 2 0.000000 -1 2.500000 33.292000 57.663435 33.368750 16673 2 0.000000 1 2.500000 35.588000 58.989032 36.881250 @@ -16691,7 +16691,7 @@ Atoms 16675 2 0.000000 1 2.500000 37.884000 62.965820 36.881250 16676 2 0.000000 -1 2.500000 37.884000 62.965820 36.881250 16677 2 0.000000 1 2.500000 30.996000 61.640224 40.393750 -16678 2 0.000000 -1.000000 2.500000 30.996000 61.640224 40.393750 +16678 2 0.000000 -1 2.500000 30.996000 61.640224 40.393750 16679 2 0.000000 1 2.500000 33.292000 57.663435 40.393750 16680 2 0.000000 -1 2.500000 33.292000 57.663435 40.393750 16681 2 0.000000 1 2.500000 35.588000 58.989032 43.906250 @@ -16699,7 +16699,7 @@ Atoms 16683 2 0.000000 1 2.500000 37.884000 62.965820 43.906250 16684 2 0.000000 -1 2.500000 37.884000 62.965820 43.906250 16685 2 0.000000 1 2.500000 30.996000 61.640224 47.418750 -16686 2 0.000000 -1.000000 2.500000 30.996000 61.640224 47.418750 +16686 2 0.000000 -1 2.500000 30.996000 61.640224 47.418750 16687 2 0.000000 1 2.500000 33.292000 57.663435 47.418750 16688 2 0.000000 -1 2.500000 33.292000 57.663435 47.418750 16689 2 0.000000 1 2.500000 35.588000 58.989032 50.931250 @@ -16707,7 +16707,7 @@ Atoms 16691 2 0.000000 1 2.500000 37.884000 62.965820 50.931250 16692 2 0.000000 -1 2.500000 37.884000 62.965820 50.931250 16693 2 0.000000 1 2.500000 30.996000 61.640224 54.443750 -16694 2 0.000000 -1.000000 2.500000 30.996000 61.640224 54.443750 +16694 2 0.000000 -1 2.500000 30.996000 61.640224 54.443750 16695 2 0.000000 1 2.500000 33.292000 57.663435 54.443750 16696 2 0.000000 -1 2.500000 33.292000 57.663435 54.443750 16697 2 0.000000 1 2.500000 35.588000 58.989032 57.956250 @@ -16715,7 +16715,7 @@ Atoms 16699 2 0.000000 1 2.500000 37.884000 62.965820 57.956250 16700 2 0.000000 -1 2.500000 37.884000 62.965820 57.956250 16701 2 0.000000 1 2.500000 30.996000 61.640224 61.468750 -16702 2 0.000000 -1.000000 2.500000 30.996000 61.640224 61.468750 +16702 2 0.000000 -1 2.500000 30.996000 61.640224 61.468750 16703 2 0.000000 1 2.500000 33.292000 57.663435 61.468750 16704 2 0.000000 -1 2.500000 33.292000 57.663435 61.468750 16705 2 0.000000 1 2.500000 40.180000 3.313991 1.756250 @@ -16723,7 +16723,7 @@ Atoms 16707 2 0.000000 1 2.500000 42.476000 7.290779 1.756250 16708 2 0.000000 -1 2.500000 42.476000 7.290779 1.756250 16709 2 0.000000 1 2.500000 35.588000 5.965183 5.268750 -16710 2 0.000000 -1.000000 2.500000 35.588000 5.965183 5.268750 +16710 2 0.000000 -1 2.500000 35.588000 5.965183 5.268750 16711 2 0.000000 1 2.500000 37.884000 1.988394 5.268750 16712 2 0.000000 -1 2.500000 37.884000 1.988394 5.268750 16713 2 0.000000 1 2.500000 40.180000 3.313991 8.781250 @@ -16731,7 +16731,7 @@ Atoms 16715 2 0.000000 1 2.500000 42.476000 7.290779 8.781250 16716 2 0.000000 -1 2.500000 42.476000 7.290779 8.781250 16717 2 0.000000 1 2.500000 35.588000 5.965183 12.293750 -16718 2 0.000000 -1.000000 2.500000 35.588000 5.965183 12.293750 +16718 2 0.000000 -1 2.500000 35.588000 5.965183 12.293750 16719 2 0.000000 1 2.500000 37.884000 1.988394 12.293750 16720 2 0.000000 -1 2.500000 37.884000 1.988394 12.293750 16721 2 0.000000 1 2.500000 40.180000 3.313991 15.806250 @@ -16739,7 +16739,7 @@ Atoms 16723 2 0.000000 1 2.500000 42.476000 7.290779 15.806250 16724 2 0.000000 -1 2.500000 42.476000 7.290779 15.806250 16725 2 0.000000 1 2.500000 35.588000 5.965183 19.318750 -16726 2 0.000000 -1.000000 2.500000 35.588000 5.965183 19.318750 +16726 2 0.000000 -1 2.500000 35.588000 5.965183 19.318750 16727 2 0.000000 1 2.500000 37.884000 1.988394 19.318750 16728 2 0.000000 -1 2.500000 37.884000 1.988394 19.318750 16729 2 0.000000 1 2.500000 40.180000 3.313991 22.831250 @@ -16747,7 +16747,7 @@ Atoms 16731 2 0.000000 1 2.500000 42.476000 7.290779 22.831250 16732 2 0.000000 -1 2.500000 42.476000 7.290779 22.831250 16733 2 0.000000 1 2.500000 35.588000 5.965183 26.343750 -16734 2 0.000000 -1.000000 2.500000 35.588000 5.965183 26.343750 +16734 2 0.000000 -1 2.500000 35.588000 5.965183 26.343750 16735 2 0.000000 1 2.500000 37.884000 1.988394 26.343750 16736 2 0.000000 -1 2.500000 37.884000 1.988394 26.343750 16737 2 0.000000 1 2.500000 40.180000 3.313991 29.856250 @@ -16755,7 +16755,7 @@ Atoms 16739 2 0.000000 1 2.500000 42.476000 7.290779 29.856250 16740 2 0.000000 -1 2.500000 42.476000 7.290779 29.856250 16741 2 0.000000 1 2.500000 35.588000 5.965183 33.368750 -16742 2 0.000000 -1.000000 2.500000 35.588000 5.965183 33.368750 +16742 2 0.000000 -1 2.500000 35.588000 5.965183 33.368750 16743 2 0.000000 1 2.500000 37.884000 1.988394 33.368750 16744 2 0.000000 -1 2.500000 37.884000 1.988394 33.368750 16745 2 0.000000 1 2.500000 40.180000 3.313991 36.881250 @@ -16763,7 +16763,7 @@ Atoms 16747 2 0.000000 1 2.500000 42.476000 7.290779 36.881250 16748 2 0.000000 -1 2.500000 42.476000 7.290779 36.881250 16749 2 0.000000 1 2.500000 35.588000 5.965183 40.393750 -16750 2 0.000000 -1.000000 2.500000 35.588000 5.965183 40.393750 +16750 2 0.000000 -1 2.500000 35.588000 5.965183 40.393750 16751 2 0.000000 1 2.500000 37.884000 1.988394 40.393750 16752 2 0.000000 -1 2.500000 37.884000 1.988394 40.393750 16753 2 0.000000 1 2.500000 40.180000 3.313991 43.906250 @@ -16771,7 +16771,7 @@ Atoms 16755 2 0.000000 1 2.500000 42.476000 7.290779 43.906250 16756 2 0.000000 -1 2.500000 42.476000 7.290779 43.906250 16757 2 0.000000 1 2.500000 35.588000 5.965183 47.418750 -16758 2 0.000000 -1.000000 2.500000 35.588000 5.965183 47.418750 +16758 2 0.000000 -1 2.500000 35.588000 5.965183 47.418750 16759 2 0.000000 1 2.500000 37.884000 1.988394 47.418750 16760 2 0.000000 -1 2.500000 37.884000 1.988394 47.418750 16761 2 0.000000 1 2.500000 40.180000 3.313991 50.931250 @@ -16779,7 +16779,7 @@ Atoms 16763 2 0.000000 1 2.500000 42.476000 7.290779 50.931250 16764 2 0.000000 -1 2.500000 42.476000 7.290779 50.931250 16765 2 0.000000 1 2.500000 35.588000 5.965183 54.443750 -16766 2 0.000000 -1.000000 2.500000 35.588000 5.965183 54.443750 +16766 2 0.000000 -1 2.500000 35.588000 5.965183 54.443750 16767 2 0.000000 1 2.500000 37.884000 1.988394 54.443750 16768 2 0.000000 -1 2.500000 37.884000 1.988394 54.443750 16769 2 0.000000 1 2.500000 40.180000 3.313991 57.956250 @@ -16787,7 +16787,7 @@ Atoms 16771 2 0.000000 1 2.500000 42.476000 7.290779 57.956250 16772 2 0.000000 -1 2.500000 42.476000 7.290779 57.956250 16773 2 0.000000 1 2.500000 35.588000 5.965183 61.468750 -16774 2 0.000000 -1.000000 2.500000 35.588000 5.965183 61.468750 +16774 2 0.000000 -1 2.500000 35.588000 5.965183 61.468750 16775 2 0.000000 1 2.500000 37.884000 1.988394 61.468750 16776 2 0.000000 -1 2.500000 37.884000 1.988394 61.468750 16777 2 0.000000 1 2.500000 40.180000 11.267568 1.756250 @@ -16795,7 +16795,7 @@ Atoms 16779 2 0.000000 1 2.500000 42.476000 15.244357 1.756250 16780 2 0.000000 -1 2.500000 42.476000 15.244357 1.756250 16781 2 0.000000 1 2.500000 35.588000 13.918760 5.268750 -16782 2 0.000000 -1.000000 2.500000 35.588000 13.918760 5.268750 +16782 2 0.000000 -1 2.500000 35.588000 13.918760 5.268750 16783 2 0.000000 1 2.500000 37.884000 9.941972 5.268750 16784 2 0.000000 -1 2.500000 37.884000 9.941972 5.268750 16785 2 0.000000 1 2.500000 40.180000 11.267568 8.781250 @@ -16803,7 +16803,7 @@ Atoms 16787 2 0.000000 1 2.500000 42.476000 15.244357 8.781250 16788 2 0.000000 -1 2.500000 42.476000 15.244357 8.781250 16789 2 0.000000 1 2.500000 35.588000 13.918760 12.293750 -16790 2 0.000000 -1.000000 2.500000 35.588000 13.918760 12.293750 +16790 2 0.000000 -1 2.500000 35.588000 13.918760 12.293750 16791 2 0.000000 1 2.500000 37.884000 9.941972 12.293750 16792 2 0.000000 -1 2.500000 37.884000 9.941972 12.293750 16793 2 0.000000 1 2.500000 40.180000 11.267568 15.806250 @@ -16811,7 +16811,7 @@ Atoms 16795 2 0.000000 1 2.500000 42.476000 15.244357 15.806250 16796 2 0.000000 -1 2.500000 42.476000 15.244357 15.806250 16797 2 0.000000 1 2.500000 35.588000 13.918760 19.318750 -16798 2 0.000000 -1.000000 2.500000 35.588000 13.918760 19.318750 +16798 2 0.000000 -1 2.500000 35.588000 13.918760 19.318750 16799 2 0.000000 1 2.500000 37.884000 9.941972 19.318750 16800 2 0.000000 -1 2.500000 37.884000 9.941972 19.318750 16801 2 0.000000 1 2.500000 40.180000 11.267568 22.831250 @@ -16819,7 +16819,7 @@ Atoms 16803 2 0.000000 1 2.500000 42.476000 15.244357 22.831250 16804 2 0.000000 -1 2.500000 42.476000 15.244357 22.831250 16805 2 0.000000 1 2.500000 35.588000 13.918760 26.343750 -16806 2 0.000000 -1.000000 2.500000 35.588000 13.918760 26.343750 +16806 2 0.000000 -1 2.500000 35.588000 13.918760 26.343750 16807 2 0.000000 1 2.500000 37.884000 9.941972 26.343750 16808 2 0.000000 -1 2.500000 37.884000 9.941972 26.343750 16809 2 0.000000 1 2.500000 40.180000 11.267568 29.856250 @@ -16827,7 +16827,7 @@ Atoms 16811 2 0.000000 1 2.500000 42.476000 15.244357 29.856250 16812 2 0.000000 -1 2.500000 42.476000 15.244357 29.856250 16813 2 0.000000 1 2.500000 35.588000 13.918760 33.368750 -16814 2 0.000000 -1.000000 2.500000 35.588000 13.918760 33.368750 +16814 2 0.000000 -1 2.500000 35.588000 13.918760 33.368750 16815 2 0.000000 1 2.500000 37.884000 9.941972 33.368750 16816 2 0.000000 -1 2.500000 37.884000 9.941972 33.368750 16817 2 0.000000 1 2.500000 40.180000 11.267568 36.881250 @@ -16835,7 +16835,7 @@ Atoms 16819 2 0.000000 1 2.500000 42.476000 15.244357 36.881250 16820 2 0.000000 -1 2.500000 42.476000 15.244357 36.881250 16821 2 0.000000 1 2.500000 35.588000 13.918760 40.393750 -16822 2 0.000000 -1.000000 2.500000 35.588000 13.918760 40.393750 +16822 2 0.000000 -1 2.500000 35.588000 13.918760 40.393750 16823 2 0.000000 1 2.500000 37.884000 9.941972 40.393750 16824 2 0.000000 -1 2.500000 37.884000 9.941972 40.393750 16825 2 0.000000 1 2.500000 40.180000 11.267568 43.906250 @@ -16843,7 +16843,7 @@ Atoms 16827 2 0.000000 1 2.500000 42.476000 15.244357 43.906250 16828 2 0.000000 -1 2.500000 42.476000 15.244357 43.906250 16829 2 0.000000 1 2.500000 35.588000 13.918760 47.418750 -16830 2 0.000000 -1.000000 2.500000 35.588000 13.918760 47.418750 +16830 2 0.000000 -1 2.500000 35.588000 13.918760 47.418750 16831 2 0.000000 1 2.500000 37.884000 9.941972 47.418750 16832 2 0.000000 -1 2.500000 37.884000 9.941972 47.418750 16833 2 0.000000 1 2.500000 40.180000 11.267568 50.931250 @@ -16851,7 +16851,7 @@ Atoms 16835 2 0.000000 1 2.500000 42.476000 15.244357 50.931250 16836 2 0.000000 -1 2.500000 42.476000 15.244357 50.931250 16837 2 0.000000 1 2.500000 35.588000 13.918760 54.443750 -16838 2 0.000000 -1.000000 2.500000 35.588000 13.918760 54.443750 +16838 2 0.000000 -1 2.500000 35.588000 13.918760 54.443750 16839 2 0.000000 1 2.500000 37.884000 9.941972 54.443750 16840 2 0.000000 -1 2.500000 37.884000 9.941972 54.443750 16841 2 0.000000 1 2.500000 40.180000 11.267568 57.956250 @@ -16859,7 +16859,7 @@ Atoms 16843 2 0.000000 1 2.500000 42.476000 15.244357 57.956250 16844 2 0.000000 -1 2.500000 42.476000 15.244357 57.956250 16845 2 0.000000 1 2.500000 35.588000 13.918760 61.468750 -16846 2 0.000000 -1.000000 2.500000 35.588000 13.918760 61.468750 +16846 2 0.000000 -1 2.500000 35.588000 13.918760 61.468750 16847 2 0.000000 1 2.500000 37.884000 9.941972 61.468750 16848 2 0.000000 -1 2.500000 37.884000 9.941972 61.468750 16849 2 0.000000 1 2.500000 40.180000 19.221145 1.756250 @@ -16867,7 +16867,7 @@ Atoms 16851 2 0.000000 1 2.500000 42.476000 23.197934 1.756250 16852 2 0.000000 -1 2.500000 42.476000 23.197934 1.756250 16853 2 0.000000 1 2.500000 35.588000 21.872338 5.268750 -16854 2 0.000000 -1.000000 2.500000 35.588000 21.872338 5.268750 +16854 2 0.000000 -1 2.500000 35.588000 21.872338 5.268750 16855 2 0.000000 1 2.500000 37.884000 17.895549 5.268750 16856 2 0.000000 -1 2.500000 37.884000 17.895549 5.268750 16857 2 0.000000 1 2.500000 40.180000 19.221145 8.781250 @@ -16875,7 +16875,7 @@ Atoms 16859 2 0.000000 1 2.500000 42.476000 23.197934 8.781250 16860 2 0.000000 -1 2.500000 42.476000 23.197934 8.781250 16861 2 0.000000 1 2.500000 35.588000 21.872338 12.293750 -16862 2 0.000000 -1.000000 2.500000 35.588000 21.872338 12.293750 +16862 2 0.000000 -1 2.500000 35.588000 21.872338 12.293750 16863 2 0.000000 1 2.500000 37.884000 17.895549 12.293750 16864 2 0.000000 -1 2.500000 37.884000 17.895549 12.293750 16865 2 0.000000 1 2.500000 40.180000 19.221145 15.806250 @@ -16883,7 +16883,7 @@ Atoms 16867 2 0.000000 1 2.500000 42.476000 23.197934 15.806250 16868 2 0.000000 -1 2.500000 42.476000 23.197934 15.806250 16869 2 0.000000 1 2.500000 35.588000 21.872338 19.318750 -16870 2 0.000000 -1.000000 2.500000 35.588000 21.872338 19.318750 +16870 2 0.000000 -1 2.500000 35.588000 21.872338 19.318750 16871 2 0.000000 1 2.500000 37.884000 17.895549 19.318750 16872 2 0.000000 -1 2.500000 37.884000 17.895549 19.318750 16873 2 0.000000 1 2.500000 40.180000 19.221145 22.831250 @@ -16891,7 +16891,7 @@ Atoms 16875 2 0.000000 1 2.500000 42.476000 23.197934 22.831250 16876 2 0.000000 -1 2.500000 42.476000 23.197934 22.831250 16877 2 0.000000 1 2.500000 35.588000 21.872338 26.343750 -16878 2 0.000000 -1.000000 2.500000 35.588000 21.872338 26.343750 +16878 2 0.000000 -1 2.500000 35.588000 21.872338 26.343750 16879 2 0.000000 1 2.500000 37.884000 17.895549 26.343750 16880 2 0.000000 -1 2.500000 37.884000 17.895549 26.343750 16881 2 0.000000 1 2.500000 40.180000 19.221145 29.856250 @@ -16899,7 +16899,7 @@ Atoms 16883 2 0.000000 1 2.500000 42.476000 23.197934 29.856250 16884 2 0.000000 -1 2.500000 42.476000 23.197934 29.856250 16885 2 0.000000 1 2.500000 35.588000 21.872338 33.368750 -16886 2 0.000000 -1.000000 2.500000 35.588000 21.872338 33.368750 +16886 2 0.000000 -1 2.500000 35.588000 21.872338 33.368750 16887 2 0.000000 1 2.500000 37.884000 17.895549 33.368750 16888 2 0.000000 -1 2.500000 37.884000 17.895549 33.368750 16889 2 0.000000 1 2.500000 40.180000 19.221145 36.881250 @@ -16907,7 +16907,7 @@ Atoms 16891 2 0.000000 1 2.500000 42.476000 23.197934 36.881250 16892 2 0.000000 -1 2.500000 42.476000 23.197934 36.881250 16893 2 0.000000 1 2.500000 35.588000 21.872338 40.393750 -16894 2 0.000000 -1.000000 2.500000 35.588000 21.872338 40.393750 +16894 2 0.000000 -1 2.500000 35.588000 21.872338 40.393750 16895 2 0.000000 1 2.500000 37.884000 17.895549 40.393750 16896 2 0.000000 -1 2.500000 37.884000 17.895549 40.393750 16897 2 0.000000 1 2.500000 40.180000 19.221145 43.906250 @@ -16915,7 +16915,7 @@ Atoms 16899 2 0.000000 1 2.500000 42.476000 23.197934 43.906250 16900 2 0.000000 -1 2.500000 42.476000 23.197934 43.906250 16901 2 0.000000 1 2.500000 35.588000 21.872338 47.418750 -16902 2 0.000000 -1.000000 2.500000 35.588000 21.872338 47.418750 +16902 2 0.000000 -1 2.500000 35.588000 21.872338 47.418750 16903 2 0.000000 1 2.500000 37.884000 17.895549 47.418750 16904 2 0.000000 -1 2.500000 37.884000 17.895549 47.418750 16905 2 0.000000 1 2.500000 40.180000 19.221145 50.931250 @@ -16923,7 +16923,7 @@ Atoms 16907 2 0.000000 1 2.500000 42.476000 23.197934 50.931250 16908 2 0.000000 -1 2.500000 42.476000 23.197934 50.931250 16909 2 0.000000 1 2.500000 35.588000 21.872338 54.443750 -16910 2 0.000000 -1.000000 2.500000 35.588000 21.872338 54.443750 +16910 2 0.000000 -1 2.500000 35.588000 21.872338 54.443750 16911 2 0.000000 1 2.500000 37.884000 17.895549 54.443750 16912 2 0.000000 -1 2.500000 37.884000 17.895549 54.443750 16913 2 0.000000 1 2.500000 40.180000 19.221145 57.956250 @@ -16931,7 +16931,7 @@ Atoms 16915 2 0.000000 1 2.500000 42.476000 23.197934 57.956250 16916 2 0.000000 -1 2.500000 42.476000 23.197934 57.956250 16917 2 0.000000 1 2.500000 35.588000 21.872338 61.468750 -16918 2 0.000000 -1.000000 2.500000 35.588000 21.872338 61.468750 +16918 2 0.000000 -1 2.500000 35.588000 21.872338 61.468750 16919 2 0.000000 1 2.500000 37.884000 17.895549 61.468750 16920 2 0.000000 -1 2.500000 37.884000 17.895549 61.468750 16921 2 0.000000 1 2.500000 40.180000 27.174722 1.756250 @@ -16939,7 +16939,7 @@ Atoms 16923 2 0.000000 1 2.500000 42.476000 31.151511 1.756250 16924 2 0.000000 -1 2.500000 42.476000 31.151511 1.756250 16925 2 0.000000 1 2.500000 35.588000 29.825915 5.268750 -16926 2 0.000000 -1.000000 2.500000 35.588000 29.825915 5.268750 +16926 2 0.000000 -1 2.500000 35.588000 29.825915 5.268750 16927 2 0.000000 1 2.500000 37.884000 25.849126 5.268750 16928 2 0.000000 -1 2.500000 37.884000 25.849126 5.268750 16929 2 0.000000 1 2.500000 40.180000 27.174722 8.781250 @@ -16947,7 +16947,7 @@ Atoms 16931 2 0.000000 1 2.500000 42.476000 31.151511 8.781250 16932 2 0.000000 -1 2.500000 42.476000 31.151511 8.781250 16933 2 0.000000 1 2.500000 35.588000 29.825915 12.293750 -16934 2 0.000000 -1.000000 2.500000 35.588000 29.825915 12.293750 +16934 2 0.000000 -1 2.500000 35.588000 29.825915 12.293750 16935 2 0.000000 1 2.500000 37.884000 25.849126 12.293750 16936 2 0.000000 -1 2.500000 37.884000 25.849126 12.293750 16937 2 0.000000 1 2.500000 40.180000 27.174722 15.806250 @@ -16955,7 +16955,7 @@ Atoms 16939 2 0.000000 1 2.500000 42.476000 31.151511 15.806250 16940 2 0.000000 -1 2.500000 42.476000 31.151511 15.806250 16941 2 0.000000 1 2.500000 35.588000 29.825915 19.318750 -16942 2 0.000000 -1.000000 2.500000 35.588000 29.825915 19.318750 +16942 2 0.000000 -1 2.500000 35.588000 29.825915 19.318750 16943 2 0.000000 1 2.500000 37.884000 25.849126 19.318750 16944 2 0.000000 -1 2.500000 37.884000 25.849126 19.318750 16945 2 0.000000 1 2.500000 40.180000 27.174722 22.831250 @@ -16963,7 +16963,7 @@ Atoms 16947 2 0.000000 1 2.500000 42.476000 31.151511 22.831250 16948 2 0.000000 -1 2.500000 42.476000 31.151511 22.831250 16949 2 0.000000 1 2.500000 35.588000 29.825915 26.343750 -16950 2 0.000000 -1.000000 2.500000 35.588000 29.825915 26.343750 +16950 2 0.000000 -1 2.500000 35.588000 29.825915 26.343750 16951 2 0.000000 1 2.500000 37.884000 25.849126 26.343750 16952 2 0.000000 -1 2.500000 37.884000 25.849126 26.343750 16953 2 0.000000 1 2.500000 40.180000 27.174722 29.856250 @@ -16971,7 +16971,7 @@ Atoms 16955 2 0.000000 1 2.500000 42.476000 31.151511 29.856250 16956 2 0.000000 -1 2.500000 42.476000 31.151511 29.856250 16957 2 0.000000 1 2.500000 35.588000 29.825915 33.368750 -16958 2 0.000000 -1.000000 2.500000 35.588000 29.825915 33.368750 +16958 2 0.000000 -1 2.500000 35.588000 29.825915 33.368750 16959 2 0.000000 1 2.500000 37.884000 25.849126 33.368750 16960 2 0.000000 -1 2.500000 37.884000 25.849126 33.368750 16961 2 0.000000 1 2.500000 40.180000 27.174722 36.881250 @@ -16979,7 +16979,7 @@ Atoms 16963 2 0.000000 1 2.500000 42.476000 31.151511 36.881250 16964 2 0.000000 -1 2.500000 42.476000 31.151511 36.881250 16965 2 0.000000 1 2.500000 35.588000 29.825915 40.393750 -16966 2 0.000000 -1.000000 2.500000 35.588000 29.825915 40.393750 +16966 2 0.000000 -1 2.500000 35.588000 29.825915 40.393750 16967 2 0.000000 1 2.500000 37.884000 25.849126 40.393750 16968 2 0.000000 -1 2.500000 37.884000 25.849126 40.393750 16969 2 0.000000 1 2.500000 40.180000 27.174722 43.906250 @@ -16987,7 +16987,7 @@ Atoms 16971 2 0.000000 1 2.500000 42.476000 31.151511 43.906250 16972 2 0.000000 -1 2.500000 42.476000 31.151511 43.906250 16973 2 0.000000 1 2.500000 35.588000 29.825915 47.418750 -16974 2 0.000000 -1.000000 2.500000 35.588000 29.825915 47.418750 +16974 2 0.000000 -1 2.500000 35.588000 29.825915 47.418750 16975 2 0.000000 1 2.500000 37.884000 25.849126 47.418750 16976 2 0.000000 -1 2.500000 37.884000 25.849126 47.418750 16977 2 0.000000 1 2.500000 40.180000 27.174722 50.931250 @@ -16995,7 +16995,7 @@ Atoms 16979 2 0.000000 1 2.500000 42.476000 31.151511 50.931250 16980 2 0.000000 -1 2.500000 42.476000 31.151511 50.931250 16981 2 0.000000 1 2.500000 35.588000 29.825915 54.443750 -16982 2 0.000000 -1.000000 2.500000 35.588000 29.825915 54.443750 +16982 2 0.000000 -1 2.500000 35.588000 29.825915 54.443750 16983 2 0.000000 1 2.500000 37.884000 25.849126 54.443750 16984 2 0.000000 -1 2.500000 37.884000 25.849126 54.443750 16985 2 0.000000 1 2.500000 40.180000 27.174722 57.956250 @@ -17003,7 +17003,7 @@ Atoms 16987 2 0.000000 1 2.500000 42.476000 31.151511 57.956250 16988 2 0.000000 -1 2.500000 42.476000 31.151511 57.956250 16989 2 0.000000 1 2.500000 35.588000 29.825915 61.468750 -16990 2 0.000000 -1.000000 2.500000 35.588000 29.825915 61.468750 +16990 2 0.000000 -1 2.500000 35.588000 29.825915 61.468750 16991 2 0.000000 1 2.500000 37.884000 25.849126 61.468750 16992 2 0.000000 -1 2.500000 37.884000 25.849126 61.468750 16993 2 0.000000 1 2.500000 40.180000 35.128300 1.756250 @@ -17011,7 +17011,7 @@ Atoms 16995 2 0.000000 1 2.500000 42.476000 39.105088 1.756250 16996 2 0.000000 -1 2.500000 42.476000 39.105088 1.756250 16997 2 0.000000 1 2.500000 35.588000 37.779492 5.268750 -16998 2 0.000000 -1.000000 2.500000 35.588000 37.779492 5.268750 +16998 2 0.000000 -1 2.500000 35.588000 37.779492 5.268750 16999 2 0.000000 1 2.500000 37.884000 33.802704 5.268750 17000 2 0.000000 -1 2.500000 37.884000 33.802704 5.268750 17001 2 0.000000 1 2.500000 40.180000 35.128300 8.781250 @@ -17019,7 +17019,7 @@ Atoms 17003 2 0.000000 1 2.500000 42.476000 39.105088 8.781250 17004 2 0.000000 -1 2.500000 42.476000 39.105088 8.781250 17005 2 0.000000 1 2.500000 35.588000 37.779492 12.293750 -17006 2 0.000000 -1.000000 2.500000 35.588000 37.779492 12.293750 +17006 2 0.000000 -1 2.500000 35.588000 37.779492 12.293750 17007 2 0.000000 1 2.500000 37.884000 33.802704 12.293750 17008 2 0.000000 -1 2.500000 37.884000 33.802704 12.293750 17009 2 0.000000 1 2.500000 40.180000 35.128300 15.806250 @@ -17027,7 +17027,7 @@ Atoms 17011 2 0.000000 1 2.500000 42.476000 39.105088 15.806250 17012 2 0.000000 -1 2.500000 42.476000 39.105088 15.806250 17013 2 0.000000 1 2.500000 35.588000 37.779492 19.318750 -17014 2 0.000000 -1.000000 2.500000 35.588000 37.779492 19.318750 +17014 2 0.000000 -1 2.500000 35.588000 37.779492 19.318750 17015 2 0.000000 1 2.500000 37.884000 33.802704 19.318750 17016 2 0.000000 -1 2.500000 37.884000 33.802704 19.318750 17017 2 0.000000 1 2.500000 40.180000 35.128300 22.831250 @@ -17035,7 +17035,7 @@ Atoms 17019 2 0.000000 1 2.500000 42.476000 39.105088 22.831250 17020 2 0.000000 -1 2.500000 42.476000 39.105088 22.831250 17021 2 0.000000 1 2.500000 35.588000 37.779492 26.343750 -17022 2 0.000000 -1.000000 2.500000 35.588000 37.779492 26.343750 +17022 2 0.000000 -1 2.500000 35.588000 37.779492 26.343750 17023 2 0.000000 1 2.500000 37.884000 33.802704 26.343750 17024 2 0.000000 -1 2.500000 37.884000 33.802704 26.343750 17025 2 0.000000 1 2.500000 40.180000 35.128300 29.856250 @@ -17043,7 +17043,7 @@ Atoms 17027 2 0.000000 1 2.500000 42.476000 39.105088 29.856250 17028 2 0.000000 -1 2.500000 42.476000 39.105088 29.856250 17029 2 0.000000 1 2.500000 35.588000 37.779492 33.368750 -17030 2 0.000000 -1.000000 2.500000 35.588000 37.779492 33.368750 +17030 2 0.000000 -1 2.500000 35.588000 37.779492 33.368750 17031 2 0.000000 1 2.500000 37.884000 33.802704 33.368750 17032 2 0.000000 -1 2.500000 37.884000 33.802704 33.368750 17033 2 0.000000 1 2.500000 40.180000 35.128300 36.881250 @@ -17051,7 +17051,7 @@ Atoms 17035 2 0.000000 1 2.500000 42.476000 39.105088 36.881250 17036 2 0.000000 -1 2.500000 42.476000 39.105088 36.881250 17037 2 0.000000 1 2.500000 35.588000 37.779492 40.393750 -17038 2 0.000000 -1.000000 2.500000 35.588000 37.779492 40.393750 +17038 2 0.000000 -1 2.500000 35.588000 37.779492 40.393750 17039 2 0.000000 1 2.500000 37.884000 33.802704 40.393750 17040 2 0.000000 -1 2.500000 37.884000 33.802704 40.393750 17041 2 0.000000 1 2.500000 40.180000 35.128300 43.906250 @@ -17059,7 +17059,7 @@ Atoms 17043 2 0.000000 1 2.500000 42.476000 39.105088 43.906250 17044 2 0.000000 -1 2.500000 42.476000 39.105088 43.906250 17045 2 0.000000 1 2.500000 35.588000 37.779492 47.418750 -17046 2 0.000000 -1.000000 2.500000 35.588000 37.779492 47.418750 +17046 2 0.000000 -1 2.500000 35.588000 37.779492 47.418750 17047 2 0.000000 1 2.500000 37.884000 33.802704 47.418750 17048 2 0.000000 -1 2.500000 37.884000 33.802704 47.418750 17049 2 0.000000 1 2.500000 40.180000 35.128300 50.931250 @@ -17067,7 +17067,7 @@ Atoms 17051 2 0.000000 1 2.500000 42.476000 39.105088 50.931250 17052 2 0.000000 -1 2.500000 42.476000 39.105088 50.931250 17053 2 0.000000 1 2.500000 35.588000 37.779492 54.443750 -17054 2 0.000000 -1.000000 2.500000 35.588000 37.779492 54.443750 +17054 2 0.000000 -1 2.500000 35.588000 37.779492 54.443750 17055 2 0.000000 1 2.500000 37.884000 33.802704 54.443750 17056 2 0.000000 -1 2.500000 37.884000 33.802704 54.443750 17057 2 0.000000 1 2.500000 40.180000 35.128300 57.956250 @@ -17075,7 +17075,7 @@ Atoms 17059 2 0.000000 1 2.500000 42.476000 39.105088 57.956250 17060 2 0.000000 -1 2.500000 42.476000 39.105088 57.956250 17061 2 0.000000 1 2.500000 35.588000 37.779492 61.468750 -17062 2 0.000000 -1.000000 2.500000 35.588000 37.779492 61.468750 +17062 2 0.000000 -1 2.500000 35.588000 37.779492 61.468750 17063 2 0.000000 1 2.500000 37.884000 33.802704 61.468750 17064 2 0.000000 -1 2.500000 37.884000 33.802704 61.468750 17065 2 0.000000 1 2.500000 40.180000 43.081877 1.756250 @@ -17083,7 +17083,7 @@ Atoms 17067 2 0.000000 1 2.500000 42.476000 47.058666 1.756250 17068 2 0.000000 -1 2.500000 42.476000 47.058666 1.756250 17069 2 0.000000 1 2.500000 35.588000 45.733070 5.268750 -17070 2 0.000000 -1.000000 2.500000 35.588000 45.733070 5.268750 +17070 2 0.000000 -1 2.500000 35.588000 45.733070 5.268750 17071 2 0.000000 1 2.500000 37.884000 41.756281 5.268750 17072 2 0.000000 -1 2.500000 37.884000 41.756281 5.268750 17073 2 0.000000 1 2.500000 40.180000 43.081877 8.781250 @@ -17091,7 +17091,7 @@ Atoms 17075 2 0.000000 1 2.500000 42.476000 47.058666 8.781250 17076 2 0.000000 -1 2.500000 42.476000 47.058666 8.781250 17077 2 0.000000 1 2.500000 35.588000 45.733070 12.293750 -17078 2 0.000000 -1.000000 2.500000 35.588000 45.733070 12.293750 +17078 2 0.000000 -1 2.500000 35.588000 45.733070 12.293750 17079 2 0.000000 1 2.500000 37.884000 41.756281 12.293750 17080 2 0.000000 -1 2.500000 37.884000 41.756281 12.293750 17081 2 0.000000 1 2.500000 40.180000 43.081877 15.806250 @@ -17099,7 +17099,7 @@ Atoms 17083 2 0.000000 1 2.500000 42.476000 47.058666 15.806250 17084 2 0.000000 -1 2.500000 42.476000 47.058666 15.806250 17085 2 0.000000 1 2.500000 35.588000 45.733070 19.318750 -17086 2 0.000000 -1.000000 2.500000 35.588000 45.733070 19.318750 +17086 2 0.000000 -1 2.500000 35.588000 45.733070 19.318750 17087 2 0.000000 1 2.500000 37.884000 41.756281 19.318750 17088 2 0.000000 -1 2.500000 37.884000 41.756281 19.318750 17089 2 0.000000 1 2.500000 40.180000 43.081877 22.831250 @@ -17107,7 +17107,7 @@ Atoms 17091 2 0.000000 1 2.500000 42.476000 47.058666 22.831250 17092 2 0.000000 -1 2.500000 42.476000 47.058666 22.831250 17093 2 0.000000 1 2.500000 35.588000 45.733070 26.343750 -17094 2 0.000000 -1.000000 2.500000 35.588000 45.733070 26.343750 +17094 2 0.000000 -1 2.500000 35.588000 45.733070 26.343750 17095 2 0.000000 1 2.500000 37.884000 41.756281 26.343750 17096 2 0.000000 -1 2.500000 37.884000 41.756281 26.343750 17097 2 0.000000 1 2.500000 40.180000 43.081877 29.856250 @@ -17115,7 +17115,7 @@ Atoms 17099 2 0.000000 1 2.500000 42.476000 47.058666 29.856250 17100 2 0.000000 -1 2.500000 42.476000 47.058666 29.856250 17101 2 0.000000 1 2.500000 35.588000 45.733070 33.368750 -17102 2 0.000000 -1.000000 2.500000 35.588000 45.733070 33.368750 +17102 2 0.000000 -1 2.500000 35.588000 45.733070 33.368750 17103 2 0.000000 1 2.500000 37.884000 41.756281 33.368750 17104 2 0.000000 -1 2.500000 37.884000 41.756281 33.368750 17105 2 0.000000 1 2.500000 40.180000 43.081877 36.881250 @@ -17123,7 +17123,7 @@ Atoms 17107 2 0.000000 1 2.500000 42.476000 47.058666 36.881250 17108 2 0.000000 -1 2.500000 42.476000 47.058666 36.881250 17109 2 0.000000 1 2.500000 35.588000 45.733070 40.393750 -17110 2 0.000000 -1.000000 2.500000 35.588000 45.733070 40.393750 +17110 2 0.000000 -1 2.500000 35.588000 45.733070 40.393750 17111 2 0.000000 1 2.500000 37.884000 41.756281 40.393750 17112 2 0.000000 -1 2.500000 37.884000 41.756281 40.393750 17113 2 0.000000 1 2.500000 40.180000 43.081877 43.906250 @@ -17131,7 +17131,7 @@ Atoms 17115 2 0.000000 1 2.500000 42.476000 47.058666 43.906250 17116 2 0.000000 -1 2.500000 42.476000 47.058666 43.906250 17117 2 0.000000 1 2.500000 35.588000 45.733070 47.418750 -17118 2 0.000000 -1.000000 2.500000 35.588000 45.733070 47.418750 +17118 2 0.000000 -1 2.500000 35.588000 45.733070 47.418750 17119 2 0.000000 1 2.500000 37.884000 41.756281 47.418750 17120 2 0.000000 -1 2.500000 37.884000 41.756281 47.418750 17121 2 0.000000 1 2.500000 40.180000 43.081877 50.931250 @@ -17139,7 +17139,7 @@ Atoms 17123 2 0.000000 1 2.500000 42.476000 47.058666 50.931250 17124 2 0.000000 -1 2.500000 42.476000 47.058666 50.931250 17125 2 0.000000 1 2.500000 35.588000 45.733070 54.443750 -17126 2 0.000000 -1.000000 2.500000 35.588000 45.733070 54.443750 +17126 2 0.000000 -1 2.500000 35.588000 45.733070 54.443750 17127 2 0.000000 1 2.500000 37.884000 41.756281 54.443750 17128 2 0.000000 -1 2.500000 37.884000 41.756281 54.443750 17129 2 0.000000 1 2.500000 40.180000 43.081877 57.956250 @@ -17147,7 +17147,7 @@ Atoms 17131 2 0.000000 1 2.500000 42.476000 47.058666 57.956250 17132 2 0.000000 -1 2.500000 42.476000 47.058666 57.956250 17133 2 0.000000 1 2.500000 35.588000 45.733070 61.468750 -17134 2 0.000000 -1.000000 2.500000 35.588000 45.733070 61.468750 +17134 2 0.000000 -1 2.500000 35.588000 45.733070 61.468750 17135 2 0.000000 1 2.500000 37.884000 41.756281 61.468750 17136 2 0.000000 -1 2.500000 37.884000 41.756281 61.468750 17137 2 0.000000 1 2.500000 40.180000 51.035454 1.756250 @@ -17155,7 +17155,7 @@ Atoms 17139 2 0.000000 1 2.500000 42.476000 55.012243 1.756250 17140 2 0.000000 -1 2.500000 42.476000 55.012243 1.756250 17141 2 0.000000 1 2.500000 35.588000 53.686647 5.268750 -17142 2 0.000000 -1.000000 2.500000 35.588000 53.686647 5.268750 +17142 2 0.000000 -1 2.500000 35.588000 53.686647 5.268750 17143 2 0.000000 1 2.500000 37.884000 49.709858 5.268750 17144 2 0.000000 -1 2.500000 37.884000 49.709858 5.268750 17145 2 0.000000 1 2.500000 40.180000 51.035454 8.781250 @@ -17163,7 +17163,7 @@ Atoms 17147 2 0.000000 1 2.500000 42.476000 55.012243 8.781250 17148 2 0.000000 -1 2.500000 42.476000 55.012243 8.781250 17149 2 0.000000 1 2.500000 35.588000 53.686647 12.293750 -17150 2 0.000000 -1.000000 2.500000 35.588000 53.686647 12.293750 +17150 2 0.000000 -1 2.500000 35.588000 53.686647 12.293750 17151 2 0.000000 1 2.500000 37.884000 49.709858 12.293750 17152 2 0.000000 -1 2.500000 37.884000 49.709858 12.293750 17153 2 0.000000 1 2.500000 40.180000 51.035454 15.806250 @@ -17171,7 +17171,7 @@ Atoms 17155 2 0.000000 1 2.500000 42.476000 55.012243 15.806250 17156 2 0.000000 -1 2.500000 42.476000 55.012243 15.806250 17157 2 0.000000 1 2.500000 35.588000 53.686647 19.318750 -17158 2 0.000000 -1.000000 2.500000 35.588000 53.686647 19.318750 +17158 2 0.000000 -1 2.500000 35.588000 53.686647 19.318750 17159 2 0.000000 1 2.500000 37.884000 49.709858 19.318750 17160 2 0.000000 -1 2.500000 37.884000 49.709858 19.318750 17161 2 0.000000 1 2.500000 40.180000 51.035454 22.831250 @@ -17179,7 +17179,7 @@ Atoms 17163 2 0.000000 1 2.500000 42.476000 55.012243 22.831250 17164 2 0.000000 -1 2.500000 42.476000 55.012243 22.831250 17165 2 0.000000 1 2.500000 35.588000 53.686647 26.343750 -17166 2 0.000000 -1.000000 2.500000 35.588000 53.686647 26.343750 +17166 2 0.000000 -1 2.500000 35.588000 53.686647 26.343750 17167 2 0.000000 1 2.500000 37.884000 49.709858 26.343750 17168 2 0.000000 -1 2.500000 37.884000 49.709858 26.343750 17169 2 0.000000 1 2.500000 40.180000 51.035454 29.856250 @@ -17187,7 +17187,7 @@ Atoms 17171 2 0.000000 1 2.500000 42.476000 55.012243 29.856250 17172 2 0.000000 -1 2.500000 42.476000 55.012243 29.856250 17173 2 0.000000 1 2.500000 35.588000 53.686647 33.368750 -17174 2 0.000000 -1.000000 2.500000 35.588000 53.686647 33.368750 +17174 2 0.000000 -1 2.500000 35.588000 53.686647 33.368750 17175 2 0.000000 1 2.500000 37.884000 49.709858 33.368750 17176 2 0.000000 -1 2.500000 37.884000 49.709858 33.368750 17177 2 0.000000 1 2.500000 40.180000 51.035454 36.881250 @@ -17195,7 +17195,7 @@ Atoms 17179 2 0.000000 1 2.500000 42.476000 55.012243 36.881250 17180 2 0.000000 -1 2.500000 42.476000 55.012243 36.881250 17181 2 0.000000 1 2.500000 35.588000 53.686647 40.393750 -17182 2 0.000000 -1.000000 2.500000 35.588000 53.686647 40.393750 +17182 2 0.000000 -1 2.500000 35.588000 53.686647 40.393750 17183 2 0.000000 1 2.500000 37.884000 49.709858 40.393750 17184 2 0.000000 -1 2.500000 37.884000 49.709858 40.393750 17185 2 0.000000 1 2.500000 40.180000 51.035454 43.906250 @@ -17203,7 +17203,7 @@ Atoms 17187 2 0.000000 1 2.500000 42.476000 55.012243 43.906250 17188 2 0.000000 -1 2.500000 42.476000 55.012243 43.906250 17189 2 0.000000 1 2.500000 35.588000 53.686647 47.418750 -17190 2 0.000000 -1.000000 2.500000 35.588000 53.686647 47.418750 +17190 2 0.000000 -1 2.500000 35.588000 53.686647 47.418750 17191 2 0.000000 1 2.500000 37.884000 49.709858 47.418750 17192 2 0.000000 -1 2.500000 37.884000 49.709858 47.418750 17193 2 0.000000 1 2.500000 40.180000 51.035454 50.931250 @@ -17211,7 +17211,7 @@ Atoms 17195 2 0.000000 1 2.500000 42.476000 55.012243 50.931250 17196 2 0.000000 -1 2.500000 42.476000 55.012243 50.931250 17197 2 0.000000 1 2.500000 35.588000 53.686647 54.443750 -17198 2 0.000000 -1.000000 2.500000 35.588000 53.686647 54.443750 +17198 2 0.000000 -1 2.500000 35.588000 53.686647 54.443750 17199 2 0.000000 1 2.500000 37.884000 49.709858 54.443750 17200 2 0.000000 -1 2.500000 37.884000 49.709858 54.443750 17201 2 0.000000 1 2.500000 40.180000 51.035454 57.956250 @@ -17219,7 +17219,7 @@ Atoms 17203 2 0.000000 1 2.500000 42.476000 55.012243 57.956250 17204 2 0.000000 -1 2.500000 42.476000 55.012243 57.956250 17205 2 0.000000 1 2.500000 35.588000 53.686647 61.468750 -17206 2 0.000000 -1.000000 2.500000 35.588000 53.686647 61.468750 +17206 2 0.000000 -1 2.500000 35.588000 53.686647 61.468750 17207 2 0.000000 1 2.500000 37.884000 49.709858 61.468750 17208 2 0.000000 -1 2.500000 37.884000 49.709858 61.468750 17209 2 0.000000 1 2.500000 40.180000 58.989032 1.756250 @@ -17227,7 +17227,7 @@ Atoms 17211 2 0.000000 1 2.500000 42.476000 62.965820 1.756250 17212 2 0.000000 -1 2.500000 42.476000 62.965820 1.756250 17213 2 0.000000 1 2.500000 35.588000 61.640224 5.268750 -17214 2 0.000000 -1.000000 2.500000 35.588000 61.640224 5.268750 +17214 2 0.000000 -1 2.500000 35.588000 61.640224 5.268750 17215 2 0.000000 1 2.500000 37.884000 57.663435 5.268750 17216 2 0.000000 -1 2.500000 37.884000 57.663435 5.268750 17217 2 0.000000 1 2.500000 40.180000 58.989032 8.781250 @@ -17235,7 +17235,7 @@ Atoms 17219 2 0.000000 1 2.500000 42.476000 62.965820 8.781250 17220 2 0.000000 -1 2.500000 42.476000 62.965820 8.781250 17221 2 0.000000 1 2.500000 35.588000 61.640224 12.293750 -17222 2 0.000000 -1.000000 2.500000 35.588000 61.640224 12.293750 +17222 2 0.000000 -1 2.500000 35.588000 61.640224 12.293750 17223 2 0.000000 1 2.500000 37.884000 57.663435 12.293750 17224 2 0.000000 -1 2.500000 37.884000 57.663435 12.293750 17225 2 0.000000 1 2.500000 40.180000 58.989032 15.806250 @@ -17243,7 +17243,7 @@ Atoms 17227 2 0.000000 1 2.500000 42.476000 62.965820 15.806250 17228 2 0.000000 -1 2.500000 42.476000 62.965820 15.806250 17229 2 0.000000 1 2.500000 35.588000 61.640224 19.318750 -17230 2 0.000000 -1.000000 2.500000 35.588000 61.640224 19.318750 +17230 2 0.000000 -1 2.500000 35.588000 61.640224 19.318750 17231 2 0.000000 1 2.500000 37.884000 57.663435 19.318750 17232 2 0.000000 -1 2.500000 37.884000 57.663435 19.318750 17233 2 0.000000 1 2.500000 40.180000 58.989032 22.831250 @@ -17251,7 +17251,7 @@ Atoms 17235 2 0.000000 1 2.500000 42.476000 62.965820 22.831250 17236 2 0.000000 -1 2.500000 42.476000 62.965820 22.831250 17237 2 0.000000 1 2.500000 35.588000 61.640224 26.343750 -17238 2 0.000000 -1.000000 2.500000 35.588000 61.640224 26.343750 +17238 2 0.000000 -1 2.500000 35.588000 61.640224 26.343750 17239 2 0.000000 1 2.500000 37.884000 57.663435 26.343750 17240 2 0.000000 -1 2.500000 37.884000 57.663435 26.343750 17241 2 0.000000 1 2.500000 40.180000 58.989032 29.856250 @@ -17259,7 +17259,7 @@ Atoms 17243 2 0.000000 1 2.500000 42.476000 62.965820 29.856250 17244 2 0.000000 -1 2.500000 42.476000 62.965820 29.856250 17245 2 0.000000 1 2.500000 35.588000 61.640224 33.368750 -17246 2 0.000000 -1.000000 2.500000 35.588000 61.640224 33.368750 +17246 2 0.000000 -1 2.500000 35.588000 61.640224 33.368750 17247 2 0.000000 1 2.500000 37.884000 57.663435 33.368750 17248 2 0.000000 -1 2.500000 37.884000 57.663435 33.368750 17249 2 0.000000 1 2.500000 40.180000 58.989032 36.881250 @@ -17267,7 +17267,7 @@ Atoms 17251 2 0.000000 1 2.500000 42.476000 62.965820 36.881250 17252 2 0.000000 -1 2.500000 42.476000 62.965820 36.881250 17253 2 0.000000 1 2.500000 35.588000 61.640224 40.393750 -17254 2 0.000000 -1.000000 2.500000 35.588000 61.640224 40.393750 +17254 2 0.000000 -1 2.500000 35.588000 61.640224 40.393750 17255 2 0.000000 1 2.500000 37.884000 57.663435 40.393750 17256 2 0.000000 -1 2.500000 37.884000 57.663435 40.393750 17257 2 0.000000 1 2.500000 40.180000 58.989032 43.906250 @@ -17275,7 +17275,7 @@ Atoms 17259 2 0.000000 1 2.500000 42.476000 62.965820 43.906250 17260 2 0.000000 -1 2.500000 42.476000 62.965820 43.906250 17261 2 0.000000 1 2.500000 35.588000 61.640224 47.418750 -17262 2 0.000000 -1.000000 2.500000 35.588000 61.640224 47.418750 +17262 2 0.000000 -1 2.500000 35.588000 61.640224 47.418750 17263 2 0.000000 1 2.500000 37.884000 57.663435 47.418750 17264 2 0.000000 -1 2.500000 37.884000 57.663435 47.418750 17265 2 0.000000 1 2.500000 40.180000 58.989032 50.931250 @@ -17283,7 +17283,7 @@ Atoms 17267 2 0.000000 1 2.500000 42.476000 62.965820 50.931250 17268 2 0.000000 -1 2.500000 42.476000 62.965820 50.931250 17269 2 0.000000 1 2.500000 35.588000 61.640224 54.443750 -17270 2 0.000000 -1.000000 2.500000 35.588000 61.640224 54.443750 +17270 2 0.000000 -1 2.500000 35.588000 61.640224 54.443750 17271 2 0.000000 1 2.500000 37.884000 57.663435 54.443750 17272 2 0.000000 -1 2.500000 37.884000 57.663435 54.443750 17273 2 0.000000 1 2.500000 40.180000 58.989032 57.956250 @@ -17291,7 +17291,7 @@ Atoms 17275 2 0.000000 1 2.500000 42.476000 62.965820 57.956250 17276 2 0.000000 -1 2.500000 42.476000 62.965820 57.956250 17277 2 0.000000 1 2.500000 35.588000 61.640224 61.468750 -17278 2 0.000000 -1.000000 2.500000 35.588000 61.640224 61.468750 +17278 2 0.000000 -1 2.500000 35.588000 61.640224 61.468750 17279 2 0.000000 1 2.500000 37.884000 57.663435 61.468750 17280 2 0.000000 -1 2.500000 37.884000 57.663435 61.468750 17281 2 0.000000 1 2.500000 44.772000 3.313991 1.756250 @@ -17299,7 +17299,7 @@ Atoms 17283 2 0.000000 1 2.500000 47.068000 7.290779 1.756250 17284 2 0.000000 -1 2.500000 47.068000 7.290779 1.756250 17285 2 0.000000 1 2.500000 40.180000 5.965183 5.268750 -17286 2 0.000000 -1.000000 2.500000 40.180000 5.965183 5.268750 +17286 2 0.000000 -1 2.500000 40.180000 5.965183 5.268750 17287 2 0.000000 1 2.500000 42.476000 1.988394 5.268750 17288 2 0.000000 -1 2.500000 42.476000 1.988394 5.268750 17289 2 0.000000 1 2.500000 44.772000 3.313991 8.781250 @@ -17307,7 +17307,7 @@ Atoms 17291 2 0.000000 1 2.500000 47.068000 7.290779 8.781250 17292 2 0.000000 -1 2.500000 47.068000 7.290779 8.781250 17293 2 0.000000 1 2.500000 40.180000 5.965183 12.293750 -17294 2 0.000000 -1.000000 2.500000 40.180000 5.965183 12.293750 +17294 2 0.000000 -1 2.500000 40.180000 5.965183 12.293750 17295 2 0.000000 1 2.500000 42.476000 1.988394 12.293750 17296 2 0.000000 -1 2.500000 42.476000 1.988394 12.293750 17297 2 0.000000 1 2.500000 44.772000 3.313991 15.806250 @@ -17315,7 +17315,7 @@ Atoms 17299 2 0.000000 1 2.500000 47.068000 7.290779 15.806250 17300 2 0.000000 -1 2.500000 47.068000 7.290779 15.806250 17301 2 0.000000 1 2.500000 40.180000 5.965183 19.318750 -17302 2 0.000000 -1.000000 2.500000 40.180000 5.965183 19.318750 +17302 2 0.000000 -1 2.500000 40.180000 5.965183 19.318750 17303 2 0.000000 1 2.500000 42.476000 1.988394 19.318750 17304 2 0.000000 -1 2.500000 42.476000 1.988394 19.318750 17305 2 0.000000 1 2.500000 44.772000 3.313991 22.831250 @@ -17323,7 +17323,7 @@ Atoms 17307 2 0.000000 1 2.500000 47.068000 7.290779 22.831250 17308 2 0.000000 -1 2.500000 47.068000 7.290779 22.831250 17309 2 0.000000 1 2.500000 40.180000 5.965183 26.343750 -17310 2 0.000000 -1.000000 2.500000 40.180000 5.965183 26.343750 +17310 2 0.000000 -1 2.500000 40.180000 5.965183 26.343750 17311 2 0.000000 1 2.500000 42.476000 1.988394 26.343750 17312 2 0.000000 -1 2.500000 42.476000 1.988394 26.343750 17313 2 0.000000 1 2.500000 44.772000 3.313991 29.856250 @@ -17331,7 +17331,7 @@ Atoms 17315 2 0.000000 1 2.500000 47.068000 7.290779 29.856250 17316 2 0.000000 -1 2.500000 47.068000 7.290779 29.856250 17317 2 0.000000 1 2.500000 40.180000 5.965183 33.368750 -17318 2 0.000000 -1.000000 2.500000 40.180000 5.965183 33.368750 +17318 2 0.000000 -1 2.500000 40.180000 5.965183 33.368750 17319 2 0.000000 1 2.500000 42.476000 1.988394 33.368750 17320 2 0.000000 -1 2.500000 42.476000 1.988394 33.368750 17321 2 0.000000 1 2.500000 44.772000 3.313991 36.881250 @@ -17339,7 +17339,7 @@ Atoms 17323 2 0.000000 1 2.500000 47.068000 7.290779 36.881250 17324 2 0.000000 -1 2.500000 47.068000 7.290779 36.881250 17325 2 0.000000 1 2.500000 40.180000 5.965183 40.393750 -17326 2 0.000000 -1.000000 2.500000 40.180000 5.965183 40.393750 +17326 2 0.000000 -1 2.500000 40.180000 5.965183 40.393750 17327 2 0.000000 1 2.500000 42.476000 1.988394 40.393750 17328 2 0.000000 -1 2.500000 42.476000 1.988394 40.393750 17329 2 0.000000 1 2.500000 44.772000 3.313991 43.906250 @@ -17347,7 +17347,7 @@ Atoms 17331 2 0.000000 1 2.500000 47.068000 7.290779 43.906250 17332 2 0.000000 -1 2.500000 47.068000 7.290779 43.906250 17333 2 0.000000 1 2.500000 40.180000 5.965183 47.418750 -17334 2 0.000000 -1.000000 2.500000 40.180000 5.965183 47.418750 +17334 2 0.000000 -1 2.500000 40.180000 5.965183 47.418750 17335 2 0.000000 1 2.500000 42.476000 1.988394 47.418750 17336 2 0.000000 -1 2.500000 42.476000 1.988394 47.418750 17337 2 0.000000 1 2.500000 44.772000 3.313991 50.931250 @@ -17355,7 +17355,7 @@ Atoms 17339 2 0.000000 1 2.500000 47.068000 7.290779 50.931250 17340 2 0.000000 -1 2.500000 47.068000 7.290779 50.931250 17341 2 0.000000 1 2.500000 40.180000 5.965183 54.443750 -17342 2 0.000000 -1.000000 2.500000 40.180000 5.965183 54.443750 +17342 2 0.000000 -1 2.500000 40.180000 5.965183 54.443750 17343 2 0.000000 1 2.500000 42.476000 1.988394 54.443750 17344 2 0.000000 -1 2.500000 42.476000 1.988394 54.443750 17345 2 0.000000 1 2.500000 44.772000 3.313991 57.956250 @@ -17363,7 +17363,7 @@ Atoms 17347 2 0.000000 1 2.500000 47.068000 7.290779 57.956250 17348 2 0.000000 -1 2.500000 47.068000 7.290779 57.956250 17349 2 0.000000 1 2.500000 40.180000 5.965183 61.468750 -17350 2 0.000000 -1.000000 2.500000 40.180000 5.965183 61.468750 +17350 2 0.000000 -1 2.500000 40.180000 5.965183 61.468750 17351 2 0.000000 1 2.500000 42.476000 1.988394 61.468750 17352 2 0.000000 -1 2.500000 42.476000 1.988394 61.468750 17353 2 0.000000 1 2.500000 44.772000 11.267568 1.756250 @@ -17371,7 +17371,7 @@ Atoms 17355 2 0.000000 1 2.500000 47.068000 15.244357 1.756250 17356 2 0.000000 -1 2.500000 47.068000 15.244357 1.756250 17357 2 0.000000 1 2.500000 40.180000 13.918760 5.268750 -17358 2 0.000000 -1.000000 2.500000 40.180000 13.918760 5.268750 +17358 2 0.000000 -1 2.500000 40.180000 13.918760 5.268750 17359 2 0.000000 1 2.500000 42.476000 9.941972 5.268750 17360 2 0.000000 -1 2.500000 42.476000 9.941972 5.268750 17361 2 0.000000 1 2.500000 44.772000 11.267568 8.781250 @@ -17379,7 +17379,7 @@ Atoms 17363 2 0.000000 1 2.500000 47.068000 15.244357 8.781250 17364 2 0.000000 -1 2.500000 47.068000 15.244357 8.781250 17365 2 0.000000 1 2.500000 40.180000 13.918760 12.293750 -17366 2 0.000000 -1.000000 2.500000 40.180000 13.918760 12.293750 +17366 2 0.000000 -1 2.500000 40.180000 13.918760 12.293750 17367 2 0.000000 1 2.500000 42.476000 9.941972 12.293750 17368 2 0.000000 -1 2.500000 42.476000 9.941972 12.293750 17369 2 0.000000 1 2.500000 44.772000 11.267568 15.806250 @@ -17387,7 +17387,7 @@ Atoms 17371 2 0.000000 1 2.500000 47.068000 15.244357 15.806250 17372 2 0.000000 -1 2.500000 47.068000 15.244357 15.806250 17373 2 0.000000 1 2.500000 40.180000 13.918760 19.318750 -17374 2 0.000000 -1.000000 2.500000 40.180000 13.918760 19.318750 +17374 2 0.000000 -1 2.500000 40.180000 13.918760 19.318750 17375 2 0.000000 1 2.500000 42.476000 9.941972 19.318750 17376 2 0.000000 -1 2.500000 42.476000 9.941972 19.318750 17377 2 0.000000 1 2.500000 44.772000 11.267568 22.831250 @@ -17395,7 +17395,7 @@ Atoms 17379 2 0.000000 1 2.500000 47.068000 15.244357 22.831250 17380 2 0.000000 -1 2.500000 47.068000 15.244357 22.831250 17381 2 0.000000 1 2.500000 40.180000 13.918760 26.343750 -17382 2 0.000000 -1.000000 2.500000 40.180000 13.918760 26.343750 +17382 2 0.000000 -1 2.500000 40.180000 13.918760 26.343750 17383 2 0.000000 1 2.500000 42.476000 9.941972 26.343750 17384 2 0.000000 -1 2.500000 42.476000 9.941972 26.343750 17385 2 0.000000 1 2.500000 44.772000 11.267568 29.856250 @@ -17403,7 +17403,7 @@ Atoms 17387 2 0.000000 1 2.500000 47.068000 15.244357 29.856250 17388 2 0.000000 -1 2.500000 47.068000 15.244357 29.856250 17389 2 0.000000 1 2.500000 40.180000 13.918760 33.368750 -17390 2 0.000000 -1.000000 2.500000 40.180000 13.918760 33.368750 +17390 2 0.000000 -1 2.500000 40.180000 13.918760 33.368750 17391 2 0.000000 1 2.500000 42.476000 9.941972 33.368750 17392 2 0.000000 -1 2.500000 42.476000 9.941972 33.368750 17393 2 0.000000 1 2.500000 44.772000 11.267568 36.881250 @@ -17411,7 +17411,7 @@ Atoms 17395 2 0.000000 1 2.500000 47.068000 15.244357 36.881250 17396 2 0.000000 -1 2.500000 47.068000 15.244357 36.881250 17397 2 0.000000 1 2.500000 40.180000 13.918760 40.393750 -17398 2 0.000000 -1.000000 2.500000 40.180000 13.918760 40.393750 +17398 2 0.000000 -1 2.500000 40.180000 13.918760 40.393750 17399 2 0.000000 1 2.500000 42.476000 9.941972 40.393750 17400 2 0.000000 -1 2.500000 42.476000 9.941972 40.393750 17401 2 0.000000 1 2.500000 44.772000 11.267568 43.906250 @@ -17419,7 +17419,7 @@ Atoms 17403 2 0.000000 1 2.500000 47.068000 15.244357 43.906250 17404 2 0.000000 -1 2.500000 47.068000 15.244357 43.906250 17405 2 0.000000 1 2.500000 40.180000 13.918760 47.418750 -17406 2 0.000000 -1.000000 2.500000 40.180000 13.918760 47.418750 +17406 2 0.000000 -1 2.500000 40.180000 13.918760 47.418750 17407 2 0.000000 1 2.500000 42.476000 9.941972 47.418750 17408 2 0.000000 -1 2.500000 42.476000 9.941972 47.418750 17409 2 0.000000 1 2.500000 44.772000 11.267568 50.931250 @@ -17427,7 +17427,7 @@ Atoms 17411 2 0.000000 1 2.500000 47.068000 15.244357 50.931250 17412 2 0.000000 -1 2.500000 47.068000 15.244357 50.931250 17413 2 0.000000 1 2.500000 40.180000 13.918760 54.443750 -17414 2 0.000000 -1.000000 2.500000 40.180000 13.918760 54.443750 +17414 2 0.000000 -1 2.500000 40.180000 13.918760 54.443750 17415 2 0.000000 1 2.500000 42.476000 9.941972 54.443750 17416 2 0.000000 -1 2.500000 42.476000 9.941972 54.443750 17417 2 0.000000 1 2.500000 44.772000 11.267568 57.956250 @@ -17435,7 +17435,7 @@ Atoms 17419 2 0.000000 1 2.500000 47.068000 15.244357 57.956250 17420 2 0.000000 -1 2.500000 47.068000 15.244357 57.956250 17421 2 0.000000 1 2.500000 40.180000 13.918760 61.468750 -17422 2 0.000000 -1.000000 2.500000 40.180000 13.918760 61.468750 +17422 2 0.000000 -1 2.500000 40.180000 13.918760 61.468750 17423 2 0.000000 1 2.500000 42.476000 9.941972 61.468750 17424 2 0.000000 -1 2.500000 42.476000 9.941972 61.468750 17425 2 0.000000 1 2.500000 44.772000 19.221145 1.756250 @@ -17443,7 +17443,7 @@ Atoms 17427 2 0.000000 1 2.500000 47.068000 23.197934 1.756250 17428 2 0.000000 -1 2.500000 47.068000 23.197934 1.756250 17429 2 0.000000 1 2.500000 40.180000 21.872338 5.268750 -17430 2 0.000000 -1.000000 2.500000 40.180000 21.872338 5.268750 +17430 2 0.000000 -1 2.500000 40.180000 21.872338 5.268750 17431 2 0.000000 1 2.500000 42.476000 17.895549 5.268750 17432 2 0.000000 -1 2.500000 42.476000 17.895549 5.268750 17433 2 0.000000 1 2.500000 44.772000 19.221145 8.781250 @@ -17451,7 +17451,7 @@ Atoms 17435 2 0.000000 1 2.500000 47.068000 23.197934 8.781250 17436 2 0.000000 -1 2.500000 47.068000 23.197934 8.781250 17437 2 0.000000 1 2.500000 40.180000 21.872338 12.293750 -17438 2 0.000000 -1.000000 2.500000 40.180000 21.872338 12.293750 +17438 2 0.000000 -1 2.500000 40.180000 21.872338 12.293750 17439 2 0.000000 1 2.500000 42.476000 17.895549 12.293750 17440 2 0.000000 -1 2.500000 42.476000 17.895549 12.293750 17441 2 0.000000 1 2.500000 44.772000 19.221145 15.806250 @@ -17459,7 +17459,7 @@ Atoms 17443 2 0.000000 1 2.500000 47.068000 23.197934 15.806250 17444 2 0.000000 -1 2.500000 47.068000 23.197934 15.806250 17445 2 0.000000 1 2.500000 40.180000 21.872338 19.318750 -17446 2 0.000000 -1.000000 2.500000 40.180000 21.872338 19.318750 +17446 2 0.000000 -1 2.500000 40.180000 21.872338 19.318750 17447 2 0.000000 1 2.500000 42.476000 17.895549 19.318750 17448 2 0.000000 -1 2.500000 42.476000 17.895549 19.318750 17449 2 0.000000 1 2.500000 44.772000 19.221145 22.831250 @@ -17467,7 +17467,7 @@ Atoms 17451 2 0.000000 1 2.500000 47.068000 23.197934 22.831250 17452 2 0.000000 -1 2.500000 47.068000 23.197934 22.831250 17453 2 0.000000 1 2.500000 40.180000 21.872338 26.343750 -17454 2 0.000000 -1.000000 2.500000 40.180000 21.872338 26.343750 +17454 2 0.000000 -1 2.500000 40.180000 21.872338 26.343750 17455 2 0.000000 1 2.500000 42.476000 17.895549 26.343750 17456 2 0.000000 -1 2.500000 42.476000 17.895549 26.343750 17457 2 0.000000 1 2.500000 44.772000 19.221145 29.856250 @@ -17475,7 +17475,7 @@ Atoms 17459 2 0.000000 1 2.500000 47.068000 23.197934 29.856250 17460 2 0.000000 -1 2.500000 47.068000 23.197934 29.856250 17461 2 0.000000 1 2.500000 40.180000 21.872338 33.368750 -17462 2 0.000000 -1.000000 2.500000 40.180000 21.872338 33.368750 +17462 2 0.000000 -1 2.500000 40.180000 21.872338 33.368750 17463 2 0.000000 1 2.500000 42.476000 17.895549 33.368750 17464 2 0.000000 -1 2.500000 42.476000 17.895549 33.368750 17465 2 0.000000 1 2.500000 44.772000 19.221145 36.881250 @@ -17483,7 +17483,7 @@ Atoms 17467 2 0.000000 1 2.500000 47.068000 23.197934 36.881250 17468 2 0.000000 -1 2.500000 47.068000 23.197934 36.881250 17469 2 0.000000 1 2.500000 40.180000 21.872338 40.393750 -17470 2 0.000000 -1.000000 2.500000 40.180000 21.872338 40.393750 +17470 2 0.000000 -1 2.500000 40.180000 21.872338 40.393750 17471 2 0.000000 1 2.500000 42.476000 17.895549 40.393750 17472 2 0.000000 -1 2.500000 42.476000 17.895549 40.393750 17473 2 0.000000 1 2.500000 44.772000 19.221145 43.906250 @@ -17491,7 +17491,7 @@ Atoms 17475 2 0.000000 1 2.500000 47.068000 23.197934 43.906250 17476 2 0.000000 -1 2.500000 47.068000 23.197934 43.906250 17477 2 0.000000 1 2.500000 40.180000 21.872338 47.418750 -17478 2 0.000000 -1.000000 2.500000 40.180000 21.872338 47.418750 +17478 2 0.000000 -1 2.500000 40.180000 21.872338 47.418750 17479 2 0.000000 1 2.500000 42.476000 17.895549 47.418750 17480 2 0.000000 -1 2.500000 42.476000 17.895549 47.418750 17481 2 0.000000 1 2.500000 44.772000 19.221145 50.931250 @@ -17499,7 +17499,7 @@ Atoms 17483 2 0.000000 1 2.500000 47.068000 23.197934 50.931250 17484 2 0.000000 -1 2.500000 47.068000 23.197934 50.931250 17485 2 0.000000 1 2.500000 40.180000 21.872338 54.443750 -17486 2 0.000000 -1.000000 2.500000 40.180000 21.872338 54.443750 +17486 2 0.000000 -1 2.500000 40.180000 21.872338 54.443750 17487 2 0.000000 1 2.500000 42.476000 17.895549 54.443750 17488 2 0.000000 -1 2.500000 42.476000 17.895549 54.443750 17489 2 0.000000 1 2.500000 44.772000 19.221145 57.956250 @@ -17507,7 +17507,7 @@ Atoms 17491 2 0.000000 1 2.500000 47.068000 23.197934 57.956250 17492 2 0.000000 -1 2.500000 47.068000 23.197934 57.956250 17493 2 0.000000 1 2.500000 40.180000 21.872338 61.468750 -17494 2 0.000000 -1.000000 2.500000 40.180000 21.872338 61.468750 +17494 2 0.000000 -1 2.500000 40.180000 21.872338 61.468750 17495 2 0.000000 1 2.500000 42.476000 17.895549 61.468750 17496 2 0.000000 -1 2.500000 42.476000 17.895549 61.468750 17497 2 0.000000 1 2.500000 44.772000 27.174722 1.756250 @@ -17515,7 +17515,7 @@ Atoms 17499 2 0.000000 1 2.500000 47.068000 31.151511 1.756250 17500 2 0.000000 -1 2.500000 47.068000 31.151511 1.756250 17501 2 0.000000 1 2.500000 40.180000 29.825915 5.268750 -17502 2 0.000000 -1.000000 2.500000 40.180000 29.825915 5.268750 +17502 2 0.000000 -1 2.500000 40.180000 29.825915 5.268750 17503 2 0.000000 1 2.500000 42.476000 25.849126 5.268750 17504 2 0.000000 -1 2.500000 42.476000 25.849126 5.268750 17505 2 0.000000 1 2.500000 44.772000 27.174722 8.781250 @@ -17523,7 +17523,7 @@ Atoms 17507 2 0.000000 1 2.500000 47.068000 31.151511 8.781250 17508 2 0.000000 -1 2.500000 47.068000 31.151511 8.781250 17509 2 0.000000 1 2.500000 40.180000 29.825915 12.293750 -17510 2 0.000000 -1.000000 2.500000 40.180000 29.825915 12.293750 +17510 2 0.000000 -1 2.500000 40.180000 29.825915 12.293750 17511 2 0.000000 1 2.500000 42.476000 25.849126 12.293750 17512 2 0.000000 -1 2.500000 42.476000 25.849126 12.293750 17513 2 0.000000 1 2.500000 44.772000 27.174722 15.806250 @@ -17531,7 +17531,7 @@ Atoms 17515 2 0.000000 1 2.500000 47.068000 31.151511 15.806250 17516 2 0.000000 -1 2.500000 47.068000 31.151511 15.806250 17517 2 0.000000 1 2.500000 40.180000 29.825915 19.318750 -17518 2 0.000000 -1.000000 2.500000 40.180000 29.825915 19.318750 +17518 2 0.000000 -1 2.500000 40.180000 29.825915 19.318750 17519 2 0.000000 1 2.500000 42.476000 25.849126 19.318750 17520 2 0.000000 -1 2.500000 42.476000 25.849126 19.318750 17521 2 0.000000 1 2.500000 44.772000 27.174722 22.831250 @@ -17539,7 +17539,7 @@ Atoms 17523 2 0.000000 1 2.500000 47.068000 31.151511 22.831250 17524 2 0.000000 -1 2.500000 47.068000 31.151511 22.831250 17525 2 0.000000 1 2.500000 40.180000 29.825915 26.343750 -17526 2 0.000000 -1.000000 2.500000 40.180000 29.825915 26.343750 +17526 2 0.000000 -1 2.500000 40.180000 29.825915 26.343750 17527 2 0.000000 1 2.500000 42.476000 25.849126 26.343750 17528 2 0.000000 -1 2.500000 42.476000 25.849126 26.343750 17529 2 0.000000 1 2.500000 44.772000 27.174722 29.856250 @@ -17547,7 +17547,7 @@ Atoms 17531 2 0.000000 1 2.500000 47.068000 31.151511 29.856250 17532 2 0.000000 -1 2.500000 47.068000 31.151511 29.856250 17533 2 0.000000 1 2.500000 40.180000 29.825915 33.368750 -17534 2 0.000000 -1.000000 2.500000 40.180000 29.825915 33.368750 +17534 2 0.000000 -1 2.500000 40.180000 29.825915 33.368750 17535 2 0.000000 1 2.500000 42.476000 25.849126 33.368750 17536 2 0.000000 -1 2.500000 42.476000 25.849126 33.368750 17537 2 0.000000 1 2.500000 44.772000 27.174722 36.881250 @@ -17555,7 +17555,7 @@ Atoms 17539 2 0.000000 1 2.500000 47.068000 31.151511 36.881250 17540 2 0.000000 -1 2.500000 47.068000 31.151511 36.881250 17541 2 0.000000 1 2.500000 40.180000 29.825915 40.393750 -17542 2 0.000000 -1.000000 2.500000 40.180000 29.825915 40.393750 +17542 2 0.000000 -1 2.500000 40.180000 29.825915 40.393750 17543 2 0.000000 1 2.500000 42.476000 25.849126 40.393750 17544 2 0.000000 -1 2.500000 42.476000 25.849126 40.393750 17545 2 0.000000 1 2.500000 44.772000 27.174722 43.906250 @@ -17563,7 +17563,7 @@ Atoms 17547 2 0.000000 1 2.500000 47.068000 31.151511 43.906250 17548 2 0.000000 -1 2.500000 47.068000 31.151511 43.906250 17549 2 0.000000 1 2.500000 40.180000 29.825915 47.418750 -17550 2 0.000000 -1.000000 2.500000 40.180000 29.825915 47.418750 +17550 2 0.000000 -1 2.500000 40.180000 29.825915 47.418750 17551 2 0.000000 1 2.500000 42.476000 25.849126 47.418750 17552 2 0.000000 -1 2.500000 42.476000 25.849126 47.418750 17553 2 0.000000 1 2.500000 44.772000 27.174722 50.931250 @@ -17571,7 +17571,7 @@ Atoms 17555 2 0.000000 1 2.500000 47.068000 31.151511 50.931250 17556 2 0.000000 -1 2.500000 47.068000 31.151511 50.931250 17557 2 0.000000 1 2.500000 40.180000 29.825915 54.443750 -17558 2 0.000000 -1.000000 2.500000 40.180000 29.825915 54.443750 +17558 2 0.000000 -1 2.500000 40.180000 29.825915 54.443750 17559 2 0.000000 1 2.500000 42.476000 25.849126 54.443750 17560 2 0.000000 -1 2.500000 42.476000 25.849126 54.443750 17561 2 0.000000 1 2.500000 44.772000 27.174722 57.956250 @@ -17579,7 +17579,7 @@ Atoms 17563 2 0.000000 1 2.500000 47.068000 31.151511 57.956250 17564 2 0.000000 -1 2.500000 47.068000 31.151511 57.956250 17565 2 0.000000 1 2.500000 40.180000 29.825915 61.468750 -17566 2 0.000000 -1.000000 2.500000 40.180000 29.825915 61.468750 +17566 2 0.000000 -1 2.500000 40.180000 29.825915 61.468750 17567 2 0.000000 1 2.500000 42.476000 25.849126 61.468750 17568 2 0.000000 -1 2.500000 42.476000 25.849126 61.468750 17569 2 0.000000 1 2.500000 44.772000 35.128300 1.756250 @@ -17587,7 +17587,7 @@ Atoms 17571 2 0.000000 1 2.500000 47.068000 39.105088 1.756250 17572 2 0.000000 -1 2.500000 47.068000 39.105088 1.756250 17573 2 0.000000 1 2.500000 40.180000 37.779492 5.268750 -17574 2 0.000000 -1.000000 2.500000 40.180000 37.779492 5.268750 +17574 2 0.000000 -1 2.500000 40.180000 37.779492 5.268750 17575 2 0.000000 1 2.500000 42.476000 33.802704 5.268750 17576 2 0.000000 -1 2.500000 42.476000 33.802704 5.268750 17577 2 0.000000 1 2.500000 44.772000 35.128300 8.781250 @@ -17595,7 +17595,7 @@ Atoms 17579 2 0.000000 1 2.500000 47.068000 39.105088 8.781250 17580 2 0.000000 -1 2.500000 47.068000 39.105088 8.781250 17581 2 0.000000 1 2.500000 40.180000 37.779492 12.293750 -17582 2 0.000000 -1.000000 2.500000 40.180000 37.779492 12.293750 +17582 2 0.000000 -1 2.500000 40.180000 37.779492 12.293750 17583 2 0.000000 1 2.500000 42.476000 33.802704 12.293750 17584 2 0.000000 -1 2.500000 42.476000 33.802704 12.293750 17585 2 0.000000 1 2.500000 44.772000 35.128300 15.806250 @@ -17603,7 +17603,7 @@ Atoms 17587 2 0.000000 1 2.500000 47.068000 39.105088 15.806250 17588 2 0.000000 -1 2.500000 47.068000 39.105088 15.806250 17589 2 0.000000 1 2.500000 40.180000 37.779492 19.318750 -17590 2 0.000000 -1.000000 2.500000 40.180000 37.779492 19.318750 +17590 2 0.000000 -1 2.500000 40.180000 37.779492 19.318750 17591 2 0.000000 1 2.500000 42.476000 33.802704 19.318750 17592 2 0.000000 -1 2.500000 42.476000 33.802704 19.318750 17593 2 0.000000 1 2.500000 44.772000 35.128300 22.831250 @@ -17611,7 +17611,7 @@ Atoms 17595 2 0.000000 1 2.500000 47.068000 39.105088 22.831250 17596 2 0.000000 -1 2.500000 47.068000 39.105088 22.831250 17597 2 0.000000 1 2.500000 40.180000 37.779492 26.343750 -17598 2 0.000000 -1.000000 2.500000 40.180000 37.779492 26.343750 +17598 2 0.000000 -1 2.500000 40.180000 37.779492 26.343750 17599 2 0.000000 1 2.500000 42.476000 33.802704 26.343750 17600 2 0.000000 -1 2.500000 42.476000 33.802704 26.343750 17601 2 0.000000 1 2.500000 44.772000 35.128300 29.856250 @@ -17619,7 +17619,7 @@ Atoms 17603 2 0.000000 1 2.500000 47.068000 39.105088 29.856250 17604 2 0.000000 -1 2.500000 47.068000 39.105088 29.856250 17605 2 0.000000 1 2.500000 40.180000 37.779492 33.368750 -17606 2 0.000000 -1.000000 2.500000 40.180000 37.779492 33.368750 +17606 2 0.000000 -1 2.500000 40.180000 37.779492 33.368750 17607 2 0.000000 1 2.500000 42.476000 33.802704 33.368750 17608 2 0.000000 -1 2.500000 42.476000 33.802704 33.368750 17609 2 0.000000 1 2.500000 44.772000 35.128300 36.881250 @@ -17627,7 +17627,7 @@ Atoms 17611 2 0.000000 1 2.500000 47.068000 39.105088 36.881250 17612 2 0.000000 -1 2.500000 47.068000 39.105088 36.881250 17613 2 0.000000 1 2.500000 40.180000 37.779492 40.393750 -17614 2 0.000000 -1.000000 2.500000 40.180000 37.779492 40.393750 +17614 2 0.000000 -1 2.500000 40.180000 37.779492 40.393750 17615 2 0.000000 1 2.500000 42.476000 33.802704 40.393750 17616 2 0.000000 -1 2.500000 42.476000 33.802704 40.393750 17617 2 0.000000 1 2.500000 44.772000 35.128300 43.906250 @@ -17635,7 +17635,7 @@ Atoms 17619 2 0.000000 1 2.500000 47.068000 39.105088 43.906250 17620 2 0.000000 -1 2.500000 47.068000 39.105088 43.906250 17621 2 0.000000 1 2.500000 40.180000 37.779492 47.418750 -17622 2 0.000000 -1.000000 2.500000 40.180000 37.779492 47.418750 +17622 2 0.000000 -1 2.500000 40.180000 37.779492 47.418750 17623 2 0.000000 1 2.500000 42.476000 33.802704 47.418750 17624 2 0.000000 -1 2.500000 42.476000 33.802704 47.418750 17625 2 0.000000 1 2.500000 44.772000 35.128300 50.931250 @@ -17643,7 +17643,7 @@ Atoms 17627 2 0.000000 1 2.500000 47.068000 39.105088 50.931250 17628 2 0.000000 -1 2.500000 47.068000 39.105088 50.931250 17629 2 0.000000 1 2.500000 40.180000 37.779492 54.443750 -17630 2 0.000000 -1.000000 2.500000 40.180000 37.779492 54.443750 +17630 2 0.000000 -1 2.500000 40.180000 37.779492 54.443750 17631 2 0.000000 1 2.500000 42.476000 33.802704 54.443750 17632 2 0.000000 -1 2.500000 42.476000 33.802704 54.443750 17633 2 0.000000 1 2.500000 44.772000 35.128300 57.956250 @@ -17651,7 +17651,7 @@ Atoms 17635 2 0.000000 1 2.500000 47.068000 39.105088 57.956250 17636 2 0.000000 -1 2.500000 47.068000 39.105088 57.956250 17637 2 0.000000 1 2.500000 40.180000 37.779492 61.468750 -17638 2 0.000000 -1.000000 2.500000 40.180000 37.779492 61.468750 +17638 2 0.000000 -1 2.500000 40.180000 37.779492 61.468750 17639 2 0.000000 1 2.500000 42.476000 33.802704 61.468750 17640 2 0.000000 -1 2.500000 42.476000 33.802704 61.468750 17641 2 0.000000 1 2.500000 44.772000 43.081877 1.756250 @@ -17659,7 +17659,7 @@ Atoms 17643 2 0.000000 1 2.500000 47.068000 47.058666 1.756250 17644 2 0.000000 -1 2.500000 47.068000 47.058666 1.756250 17645 2 0.000000 1 2.500000 40.180000 45.733070 5.268750 -17646 2 0.000000 -1.000000 2.500000 40.180000 45.733070 5.268750 +17646 2 0.000000 -1 2.500000 40.180000 45.733070 5.268750 17647 2 0.000000 1 2.500000 42.476000 41.756281 5.268750 17648 2 0.000000 -1 2.500000 42.476000 41.756281 5.268750 17649 2 0.000000 1 2.500000 44.772000 43.081877 8.781250 @@ -17667,7 +17667,7 @@ Atoms 17651 2 0.000000 1 2.500000 47.068000 47.058666 8.781250 17652 2 0.000000 -1 2.500000 47.068000 47.058666 8.781250 17653 2 0.000000 1 2.500000 40.180000 45.733070 12.293750 -17654 2 0.000000 -1.000000 2.500000 40.180000 45.733070 12.293750 +17654 2 0.000000 -1 2.500000 40.180000 45.733070 12.293750 17655 2 0.000000 1 2.500000 42.476000 41.756281 12.293750 17656 2 0.000000 -1 2.500000 42.476000 41.756281 12.293750 17657 2 0.000000 1 2.500000 44.772000 43.081877 15.806250 @@ -17675,7 +17675,7 @@ Atoms 17659 2 0.000000 1 2.500000 47.068000 47.058666 15.806250 17660 2 0.000000 -1 2.500000 47.068000 47.058666 15.806250 17661 2 0.000000 1 2.500000 40.180000 45.733070 19.318750 -17662 2 0.000000 -1.000000 2.500000 40.180000 45.733070 19.318750 +17662 2 0.000000 -1 2.500000 40.180000 45.733070 19.318750 17663 2 0.000000 1 2.500000 42.476000 41.756281 19.318750 17664 2 0.000000 -1 2.500000 42.476000 41.756281 19.318750 17665 2 0.000000 1 2.500000 44.772000 43.081877 22.831250 @@ -17683,7 +17683,7 @@ Atoms 17667 2 0.000000 1 2.500000 47.068000 47.058666 22.831250 17668 2 0.000000 -1 2.500000 47.068000 47.058666 22.831250 17669 2 0.000000 1 2.500000 40.180000 45.733070 26.343750 -17670 2 0.000000 -1.000000 2.500000 40.180000 45.733070 26.343750 +17670 2 0.000000 -1 2.500000 40.180000 45.733070 26.343750 17671 2 0.000000 1 2.500000 42.476000 41.756281 26.343750 17672 2 0.000000 -1 2.500000 42.476000 41.756281 26.343750 17673 2 0.000000 1 2.500000 44.772000 43.081877 29.856250 @@ -17691,7 +17691,7 @@ Atoms 17675 2 0.000000 1 2.500000 47.068000 47.058666 29.856250 17676 2 0.000000 -1 2.500000 47.068000 47.058666 29.856250 17677 2 0.000000 1 2.500000 40.180000 45.733070 33.368750 -17678 2 0.000000 -1.000000 2.500000 40.180000 45.733070 33.368750 +17678 2 0.000000 -1 2.500000 40.180000 45.733070 33.368750 17679 2 0.000000 1 2.500000 42.476000 41.756281 33.368750 17680 2 0.000000 -1 2.500000 42.476000 41.756281 33.368750 17681 2 0.000000 1 2.500000 44.772000 43.081877 36.881250 @@ -17699,7 +17699,7 @@ Atoms 17683 2 0.000000 1 2.500000 47.068000 47.058666 36.881250 17684 2 0.000000 -1 2.500000 47.068000 47.058666 36.881250 17685 2 0.000000 1 2.500000 40.180000 45.733070 40.393750 -17686 2 0.000000 -1.000000 2.500000 40.180000 45.733070 40.393750 +17686 2 0.000000 -1 2.500000 40.180000 45.733070 40.393750 17687 2 0.000000 1 2.500000 42.476000 41.756281 40.393750 17688 2 0.000000 -1 2.500000 42.476000 41.756281 40.393750 17689 2 0.000000 1 2.500000 44.772000 43.081877 43.906250 @@ -17707,7 +17707,7 @@ Atoms 17691 2 0.000000 1 2.500000 47.068000 47.058666 43.906250 17692 2 0.000000 -1 2.500000 47.068000 47.058666 43.906250 17693 2 0.000000 1 2.500000 40.180000 45.733070 47.418750 -17694 2 0.000000 -1.000000 2.500000 40.180000 45.733070 47.418750 +17694 2 0.000000 -1 2.500000 40.180000 45.733070 47.418750 17695 2 0.000000 1 2.500000 42.476000 41.756281 47.418750 17696 2 0.000000 -1 2.500000 42.476000 41.756281 47.418750 17697 2 0.000000 1 2.500000 44.772000 43.081877 50.931250 @@ -17715,7 +17715,7 @@ Atoms 17699 2 0.000000 1 2.500000 47.068000 47.058666 50.931250 17700 2 0.000000 -1 2.500000 47.068000 47.058666 50.931250 17701 2 0.000000 1 2.500000 40.180000 45.733070 54.443750 -17702 2 0.000000 -1.000000 2.500000 40.180000 45.733070 54.443750 +17702 2 0.000000 -1 2.500000 40.180000 45.733070 54.443750 17703 2 0.000000 1 2.500000 42.476000 41.756281 54.443750 17704 2 0.000000 -1 2.500000 42.476000 41.756281 54.443750 17705 2 0.000000 1 2.500000 44.772000 43.081877 57.956250 @@ -17723,7 +17723,7 @@ Atoms 17707 2 0.000000 1 2.500000 47.068000 47.058666 57.956250 17708 2 0.000000 -1 2.500000 47.068000 47.058666 57.956250 17709 2 0.000000 1 2.500000 40.180000 45.733070 61.468750 -17710 2 0.000000 -1.000000 2.500000 40.180000 45.733070 61.468750 +17710 2 0.000000 -1 2.500000 40.180000 45.733070 61.468750 17711 2 0.000000 1 2.500000 42.476000 41.756281 61.468750 17712 2 0.000000 -1 2.500000 42.476000 41.756281 61.468750 17713 2 0.000000 1 2.500000 44.772000 51.035454 1.756250 @@ -17731,7 +17731,7 @@ Atoms 17715 2 0.000000 1 2.500000 47.068000 55.012243 1.756250 17716 2 0.000000 -1 2.500000 47.068000 55.012243 1.756250 17717 2 0.000000 1 2.500000 40.180000 53.686647 5.268750 -17718 2 0.000000 -1.000000 2.500000 40.180000 53.686647 5.268750 +17718 2 0.000000 -1 2.500000 40.180000 53.686647 5.268750 17719 2 0.000000 1 2.500000 42.476000 49.709858 5.268750 17720 2 0.000000 -1 2.500000 42.476000 49.709858 5.268750 17721 2 0.000000 1 2.500000 44.772000 51.035454 8.781250 @@ -17739,7 +17739,7 @@ Atoms 17723 2 0.000000 1 2.500000 47.068000 55.012243 8.781250 17724 2 0.000000 -1 2.500000 47.068000 55.012243 8.781250 17725 2 0.000000 1 2.500000 40.180000 53.686647 12.293750 -17726 2 0.000000 -1.000000 2.500000 40.180000 53.686647 12.293750 +17726 2 0.000000 -1 2.500000 40.180000 53.686647 12.293750 17727 2 0.000000 1 2.500000 42.476000 49.709858 12.293750 17728 2 0.000000 -1 2.500000 42.476000 49.709858 12.293750 17729 2 0.000000 1 2.500000 44.772000 51.035454 15.806250 @@ -17747,7 +17747,7 @@ Atoms 17731 2 0.000000 1 2.500000 47.068000 55.012243 15.806250 17732 2 0.000000 -1 2.500000 47.068000 55.012243 15.806250 17733 2 0.000000 1 2.500000 40.180000 53.686647 19.318750 -17734 2 0.000000 -1.000000 2.500000 40.180000 53.686647 19.318750 +17734 2 0.000000 -1 2.500000 40.180000 53.686647 19.318750 17735 2 0.000000 1 2.500000 42.476000 49.709858 19.318750 17736 2 0.000000 -1 2.500000 42.476000 49.709858 19.318750 17737 2 0.000000 1 2.500000 44.772000 51.035454 22.831250 @@ -17755,7 +17755,7 @@ Atoms 17739 2 0.000000 1 2.500000 47.068000 55.012243 22.831250 17740 2 0.000000 -1 2.500000 47.068000 55.012243 22.831250 17741 2 0.000000 1 2.500000 40.180000 53.686647 26.343750 -17742 2 0.000000 -1.000000 2.500000 40.180000 53.686647 26.343750 +17742 2 0.000000 -1 2.500000 40.180000 53.686647 26.343750 17743 2 0.000000 1 2.500000 42.476000 49.709858 26.343750 17744 2 0.000000 -1 2.500000 42.476000 49.709858 26.343750 17745 2 0.000000 1 2.500000 44.772000 51.035454 29.856250 @@ -17763,7 +17763,7 @@ Atoms 17747 2 0.000000 1 2.500000 47.068000 55.012243 29.856250 17748 2 0.000000 -1 2.500000 47.068000 55.012243 29.856250 17749 2 0.000000 1 2.500000 40.180000 53.686647 33.368750 -17750 2 0.000000 -1.000000 2.500000 40.180000 53.686647 33.368750 +17750 2 0.000000 -1 2.500000 40.180000 53.686647 33.368750 17751 2 0.000000 1 2.500000 42.476000 49.709858 33.368750 17752 2 0.000000 -1 2.500000 42.476000 49.709858 33.368750 17753 2 0.000000 1 2.500000 44.772000 51.035454 36.881250 @@ -17771,7 +17771,7 @@ Atoms 17755 2 0.000000 1 2.500000 47.068000 55.012243 36.881250 17756 2 0.000000 -1 2.500000 47.068000 55.012243 36.881250 17757 2 0.000000 1 2.500000 40.180000 53.686647 40.393750 -17758 2 0.000000 -1.000000 2.500000 40.180000 53.686647 40.393750 +17758 2 0.000000 -1 2.500000 40.180000 53.686647 40.393750 17759 2 0.000000 1 2.500000 42.476000 49.709858 40.393750 17760 2 0.000000 -1 2.500000 42.476000 49.709858 40.393750 17761 2 0.000000 1 2.500000 44.772000 51.035454 43.906250 @@ -17779,7 +17779,7 @@ Atoms 17763 2 0.000000 1 2.500000 47.068000 55.012243 43.906250 17764 2 0.000000 -1 2.500000 47.068000 55.012243 43.906250 17765 2 0.000000 1 2.500000 40.180000 53.686647 47.418750 -17766 2 0.000000 -1.000000 2.500000 40.180000 53.686647 47.418750 +17766 2 0.000000 -1 2.500000 40.180000 53.686647 47.418750 17767 2 0.000000 1 2.500000 42.476000 49.709858 47.418750 17768 2 0.000000 -1 2.500000 42.476000 49.709858 47.418750 17769 2 0.000000 1 2.500000 44.772000 51.035454 50.931250 @@ -17787,7 +17787,7 @@ Atoms 17771 2 0.000000 1 2.500000 47.068000 55.012243 50.931250 17772 2 0.000000 -1 2.500000 47.068000 55.012243 50.931250 17773 2 0.000000 1 2.500000 40.180000 53.686647 54.443750 -17774 2 0.000000 -1.000000 2.500000 40.180000 53.686647 54.443750 +17774 2 0.000000 -1 2.500000 40.180000 53.686647 54.443750 17775 2 0.000000 1 2.500000 42.476000 49.709858 54.443750 17776 2 0.000000 -1 2.500000 42.476000 49.709858 54.443750 17777 2 0.000000 1 2.500000 44.772000 51.035454 57.956250 @@ -17795,7 +17795,7 @@ Atoms 17779 2 0.000000 1 2.500000 47.068000 55.012243 57.956250 17780 2 0.000000 -1 2.500000 47.068000 55.012243 57.956250 17781 2 0.000000 1 2.500000 40.180000 53.686647 61.468750 -17782 2 0.000000 -1.000000 2.500000 40.180000 53.686647 61.468750 +17782 2 0.000000 -1 2.500000 40.180000 53.686647 61.468750 17783 2 0.000000 1 2.500000 42.476000 49.709858 61.468750 17784 2 0.000000 -1 2.500000 42.476000 49.709858 61.468750 17785 2 0.000000 1 2.500000 44.772000 58.989032 1.756250 @@ -17803,7 +17803,7 @@ Atoms 17787 2 0.000000 1 2.500000 47.068000 62.965820 1.756250 17788 2 0.000000 -1 2.500000 47.068000 62.965820 1.756250 17789 2 0.000000 1 2.500000 40.180000 61.640224 5.268750 -17790 2 0.000000 -1.000000 2.500000 40.180000 61.640224 5.268750 +17790 2 0.000000 -1 2.500000 40.180000 61.640224 5.268750 17791 2 0.000000 1 2.500000 42.476000 57.663435 5.268750 17792 2 0.000000 -1 2.500000 42.476000 57.663435 5.268750 17793 2 0.000000 1 2.500000 44.772000 58.989032 8.781250 @@ -17811,7 +17811,7 @@ Atoms 17795 2 0.000000 1 2.500000 47.068000 62.965820 8.781250 17796 2 0.000000 -1 2.500000 47.068000 62.965820 8.781250 17797 2 0.000000 1 2.500000 40.180000 61.640224 12.293750 -17798 2 0.000000 -1.000000 2.500000 40.180000 61.640224 12.293750 +17798 2 0.000000 -1 2.500000 40.180000 61.640224 12.293750 17799 2 0.000000 1 2.500000 42.476000 57.663435 12.293750 17800 2 0.000000 -1 2.500000 42.476000 57.663435 12.293750 17801 2 0.000000 1 2.500000 44.772000 58.989032 15.806250 @@ -17819,7 +17819,7 @@ Atoms 17803 2 0.000000 1 2.500000 47.068000 62.965820 15.806250 17804 2 0.000000 -1 2.500000 47.068000 62.965820 15.806250 17805 2 0.000000 1 2.500000 40.180000 61.640224 19.318750 -17806 2 0.000000 -1.000000 2.500000 40.180000 61.640224 19.318750 +17806 2 0.000000 -1 2.500000 40.180000 61.640224 19.318750 17807 2 0.000000 1 2.500000 42.476000 57.663435 19.318750 17808 2 0.000000 -1 2.500000 42.476000 57.663435 19.318750 17809 2 0.000000 1 2.500000 44.772000 58.989032 22.831250 @@ -17827,7 +17827,7 @@ Atoms 17811 2 0.000000 1 2.500000 47.068000 62.965820 22.831250 17812 2 0.000000 -1 2.500000 47.068000 62.965820 22.831250 17813 2 0.000000 1 2.500000 40.180000 61.640224 26.343750 -17814 2 0.000000 -1.000000 2.500000 40.180000 61.640224 26.343750 +17814 2 0.000000 -1 2.500000 40.180000 61.640224 26.343750 17815 2 0.000000 1 2.500000 42.476000 57.663435 26.343750 17816 2 0.000000 -1 2.500000 42.476000 57.663435 26.343750 17817 2 0.000000 1 2.500000 44.772000 58.989032 29.856250 @@ -17835,7 +17835,7 @@ Atoms 17819 2 0.000000 1 2.500000 47.068000 62.965820 29.856250 17820 2 0.000000 -1 2.500000 47.068000 62.965820 29.856250 17821 2 0.000000 1 2.500000 40.180000 61.640224 33.368750 -17822 2 0.000000 -1.000000 2.500000 40.180000 61.640224 33.368750 +17822 2 0.000000 -1 2.500000 40.180000 61.640224 33.368750 17823 2 0.000000 1 2.500000 42.476000 57.663435 33.368750 17824 2 0.000000 -1 2.500000 42.476000 57.663435 33.368750 17825 2 0.000000 1 2.500000 44.772000 58.989032 36.881250 @@ -17843,7 +17843,7 @@ Atoms 17827 2 0.000000 1 2.500000 47.068000 62.965820 36.881250 17828 2 0.000000 -1 2.500000 47.068000 62.965820 36.881250 17829 2 0.000000 1 2.500000 40.180000 61.640224 40.393750 -17830 2 0.000000 -1.000000 2.500000 40.180000 61.640224 40.393750 +17830 2 0.000000 -1 2.500000 40.180000 61.640224 40.393750 17831 2 0.000000 1 2.500000 42.476000 57.663435 40.393750 17832 2 0.000000 -1 2.500000 42.476000 57.663435 40.393750 17833 2 0.000000 1 2.500000 44.772000 58.989032 43.906250 @@ -17851,7 +17851,7 @@ Atoms 17835 2 0.000000 1 2.500000 47.068000 62.965820 43.906250 17836 2 0.000000 -1 2.500000 47.068000 62.965820 43.906250 17837 2 0.000000 1 2.500000 40.180000 61.640224 47.418750 -17838 2 0.000000 -1.000000 2.500000 40.180000 61.640224 47.418750 +17838 2 0.000000 -1 2.500000 40.180000 61.640224 47.418750 17839 2 0.000000 1 2.500000 42.476000 57.663435 47.418750 17840 2 0.000000 -1 2.500000 42.476000 57.663435 47.418750 17841 2 0.000000 1 2.500000 44.772000 58.989032 50.931250 @@ -17859,7 +17859,7 @@ Atoms 17843 2 0.000000 1 2.500000 47.068000 62.965820 50.931250 17844 2 0.000000 -1 2.500000 47.068000 62.965820 50.931250 17845 2 0.000000 1 2.500000 40.180000 61.640224 54.443750 -17846 2 0.000000 -1.000000 2.500000 40.180000 61.640224 54.443750 +17846 2 0.000000 -1 2.500000 40.180000 61.640224 54.443750 17847 2 0.000000 1 2.500000 42.476000 57.663435 54.443750 17848 2 0.000000 -1 2.500000 42.476000 57.663435 54.443750 17849 2 0.000000 1 2.500000 44.772000 58.989032 57.956250 @@ -17867,7 +17867,7 @@ Atoms 17851 2 0.000000 1 2.500000 47.068000 62.965820 57.956250 17852 2 0.000000 -1 2.500000 47.068000 62.965820 57.956250 17853 2 0.000000 1 2.500000 40.180000 61.640224 61.468750 -17854 2 0.000000 -1.000000 2.500000 40.180000 61.640224 61.468750 +17854 2 0.000000 -1 2.500000 40.180000 61.640224 61.468750 17855 2 0.000000 1 2.500000 42.476000 57.663435 61.468750 17856 2 0.000000 -1 2.500000 42.476000 57.663435 61.468750 17857 2 0.000000 1 2.500000 49.364000 3.313991 1.756250 @@ -17875,7 +17875,7 @@ Atoms 17859 2 0.000000 1 2.500000 51.660000 7.290779 1.756250 17860 2 0.000000 -1 2.500000 51.660000 7.290779 1.756250 17861 2 0.000000 1 2.500000 44.772000 5.965183 5.268750 -17862 2 0.000000 -1.000000 2.500000 44.772000 5.965183 5.268750 +17862 2 0.000000 -1 2.500000 44.772000 5.965183 5.268750 17863 2 0.000000 1 2.500000 47.068000 1.988394 5.268750 17864 2 0.000000 -1 2.500000 47.068000 1.988394 5.268750 17865 2 0.000000 1 2.500000 49.364000 3.313991 8.781250 @@ -17883,7 +17883,7 @@ Atoms 17867 2 0.000000 1 2.500000 51.660000 7.290779 8.781250 17868 2 0.000000 -1 2.500000 51.660000 7.290779 8.781250 17869 2 0.000000 1 2.500000 44.772000 5.965183 12.293750 -17870 2 0.000000 -1.000000 2.500000 44.772000 5.965183 12.293750 +17870 2 0.000000 -1 2.500000 44.772000 5.965183 12.293750 17871 2 0.000000 1 2.500000 47.068000 1.988394 12.293750 17872 2 0.000000 -1 2.500000 47.068000 1.988394 12.293750 17873 2 0.000000 1 2.500000 49.364000 3.313991 15.806250 @@ -17891,7 +17891,7 @@ Atoms 17875 2 0.000000 1 2.500000 51.660000 7.290779 15.806250 17876 2 0.000000 -1 2.500000 51.660000 7.290779 15.806250 17877 2 0.000000 1 2.500000 44.772000 5.965183 19.318750 -17878 2 0.000000 -1.000000 2.500000 44.772000 5.965183 19.318750 +17878 2 0.000000 -1 2.500000 44.772000 5.965183 19.318750 17879 2 0.000000 1 2.500000 47.068000 1.988394 19.318750 17880 2 0.000000 -1 2.500000 47.068000 1.988394 19.318750 17881 2 0.000000 1 2.500000 49.364000 3.313991 22.831250 @@ -17899,7 +17899,7 @@ Atoms 17883 2 0.000000 1 2.500000 51.660000 7.290779 22.831250 17884 2 0.000000 -1 2.500000 51.660000 7.290779 22.831250 17885 2 0.000000 1 2.500000 44.772000 5.965183 26.343750 -17886 2 0.000000 -1.000000 2.500000 44.772000 5.965183 26.343750 +17886 2 0.000000 -1 2.500000 44.772000 5.965183 26.343750 17887 2 0.000000 1 2.500000 47.068000 1.988394 26.343750 17888 2 0.000000 -1 2.500000 47.068000 1.988394 26.343750 17889 2 0.000000 1 2.500000 49.364000 3.313991 29.856250 @@ -17907,7 +17907,7 @@ Atoms 17891 2 0.000000 1 2.500000 51.660000 7.290779 29.856250 17892 2 0.000000 -1 2.500000 51.660000 7.290779 29.856250 17893 2 0.000000 1 2.500000 44.772000 5.965183 33.368750 -17894 2 0.000000 -1.000000 2.500000 44.772000 5.965183 33.368750 +17894 2 0.000000 -1 2.500000 44.772000 5.965183 33.368750 17895 2 0.000000 1 2.500000 47.068000 1.988394 33.368750 17896 2 0.000000 -1 2.500000 47.068000 1.988394 33.368750 17897 2 0.000000 1 2.500000 49.364000 3.313991 36.881250 @@ -17915,7 +17915,7 @@ Atoms 17899 2 0.000000 1 2.500000 51.660000 7.290779 36.881250 17900 2 0.000000 -1 2.500000 51.660000 7.290779 36.881250 17901 2 0.000000 1 2.500000 44.772000 5.965183 40.393750 -17902 2 0.000000 -1.000000 2.500000 44.772000 5.965183 40.393750 +17902 2 0.000000 -1 2.500000 44.772000 5.965183 40.393750 17903 2 0.000000 1 2.500000 47.068000 1.988394 40.393750 17904 2 0.000000 -1 2.500000 47.068000 1.988394 40.393750 17905 2 0.000000 1 2.500000 49.364000 3.313991 43.906250 @@ -17923,7 +17923,7 @@ Atoms 17907 2 0.000000 1 2.500000 51.660000 7.290779 43.906250 17908 2 0.000000 -1 2.500000 51.660000 7.290779 43.906250 17909 2 0.000000 1 2.500000 44.772000 5.965183 47.418750 -17910 2 0.000000 -1.000000 2.500000 44.772000 5.965183 47.418750 +17910 2 0.000000 -1 2.500000 44.772000 5.965183 47.418750 17911 2 0.000000 1 2.500000 47.068000 1.988394 47.418750 17912 2 0.000000 -1 2.500000 47.068000 1.988394 47.418750 17913 2 0.000000 1 2.500000 49.364000 3.313991 50.931250 @@ -17931,7 +17931,7 @@ Atoms 17915 2 0.000000 1 2.500000 51.660000 7.290779 50.931250 17916 2 0.000000 -1 2.500000 51.660000 7.290779 50.931250 17917 2 0.000000 1 2.500000 44.772000 5.965183 54.443750 -17918 2 0.000000 -1.000000 2.500000 44.772000 5.965183 54.443750 +17918 2 0.000000 -1 2.500000 44.772000 5.965183 54.443750 17919 2 0.000000 1 2.500000 47.068000 1.988394 54.443750 17920 2 0.000000 -1 2.500000 47.068000 1.988394 54.443750 17921 2 0.000000 1 2.500000 49.364000 3.313991 57.956250 @@ -17939,7 +17939,7 @@ Atoms 17923 2 0.000000 1 2.500000 51.660000 7.290779 57.956250 17924 2 0.000000 -1 2.500000 51.660000 7.290779 57.956250 17925 2 0.000000 1 2.500000 44.772000 5.965183 61.468750 -17926 2 0.000000 -1.000000 2.500000 44.772000 5.965183 61.468750 +17926 2 0.000000 -1 2.500000 44.772000 5.965183 61.468750 17927 2 0.000000 1 2.500000 47.068000 1.988394 61.468750 17928 2 0.000000 -1 2.500000 47.068000 1.988394 61.468750 17929 2 0.000000 1 2.500000 49.364000 11.267568 1.756250 @@ -17947,7 +17947,7 @@ Atoms 17931 2 0.000000 1 2.500000 51.660000 15.244357 1.756250 17932 2 0.000000 -1 2.500000 51.660000 15.244357 1.756250 17933 2 0.000000 1 2.500000 44.772000 13.918760 5.268750 -17934 2 0.000000 -1.000000 2.500000 44.772000 13.918760 5.268750 +17934 2 0.000000 -1 2.500000 44.772000 13.918760 5.268750 17935 2 0.000000 1 2.500000 47.068000 9.941972 5.268750 17936 2 0.000000 -1 2.500000 47.068000 9.941972 5.268750 17937 2 0.000000 1 2.500000 49.364000 11.267568 8.781250 @@ -17955,7 +17955,7 @@ Atoms 17939 2 0.000000 1 2.500000 51.660000 15.244357 8.781250 17940 2 0.000000 -1 2.500000 51.660000 15.244357 8.781250 17941 2 0.000000 1 2.500000 44.772000 13.918760 12.293750 -17942 2 0.000000 -1.000000 2.500000 44.772000 13.918760 12.293750 +17942 2 0.000000 -1 2.500000 44.772000 13.918760 12.293750 17943 2 0.000000 1 2.500000 47.068000 9.941972 12.293750 17944 2 0.000000 -1 2.500000 47.068000 9.941972 12.293750 17945 2 0.000000 1 2.500000 49.364000 11.267568 15.806250 @@ -17963,7 +17963,7 @@ Atoms 17947 2 0.000000 1 2.500000 51.660000 15.244357 15.806250 17948 2 0.000000 -1 2.500000 51.660000 15.244357 15.806250 17949 2 0.000000 1 2.500000 44.772000 13.918760 19.318750 -17950 2 0.000000 -1.000000 2.500000 44.772000 13.918760 19.318750 +17950 2 0.000000 -1 2.500000 44.772000 13.918760 19.318750 17951 2 0.000000 1 2.500000 47.068000 9.941972 19.318750 17952 2 0.000000 -1 2.500000 47.068000 9.941972 19.318750 17953 2 0.000000 1 2.500000 49.364000 11.267568 22.831250 @@ -17971,7 +17971,7 @@ Atoms 17955 2 0.000000 1 2.500000 51.660000 15.244357 22.831250 17956 2 0.000000 -1 2.500000 51.660000 15.244357 22.831250 17957 2 0.000000 1 2.500000 44.772000 13.918760 26.343750 -17958 2 0.000000 -1.000000 2.500000 44.772000 13.918760 26.343750 +17958 2 0.000000 -1 2.500000 44.772000 13.918760 26.343750 17959 2 0.000000 1 2.500000 47.068000 9.941972 26.343750 17960 2 0.000000 -1 2.500000 47.068000 9.941972 26.343750 17961 2 0.000000 1 2.500000 49.364000 11.267568 29.856250 @@ -17979,7 +17979,7 @@ Atoms 17963 2 0.000000 1 2.500000 51.660000 15.244357 29.856250 17964 2 0.000000 -1 2.500000 51.660000 15.244357 29.856250 17965 2 0.000000 1 2.500000 44.772000 13.918760 33.368750 -17966 2 0.000000 -1.000000 2.500000 44.772000 13.918760 33.368750 +17966 2 0.000000 -1 2.500000 44.772000 13.918760 33.368750 17967 2 0.000000 1 2.500000 47.068000 9.941972 33.368750 17968 2 0.000000 -1 2.500000 47.068000 9.941972 33.368750 17969 2 0.000000 1 2.500000 49.364000 11.267568 36.881250 @@ -17987,7 +17987,7 @@ Atoms 17971 2 0.000000 1 2.500000 51.660000 15.244357 36.881250 17972 2 0.000000 -1 2.500000 51.660000 15.244357 36.881250 17973 2 0.000000 1 2.500000 44.772000 13.918760 40.393750 -17974 2 0.000000 -1.000000 2.500000 44.772000 13.918760 40.393750 +17974 2 0.000000 -1 2.500000 44.772000 13.918760 40.393750 17975 2 0.000000 1 2.500000 47.068000 9.941972 40.393750 17976 2 0.000000 -1 2.500000 47.068000 9.941972 40.393750 17977 2 0.000000 1 2.500000 49.364000 11.267568 43.906250 @@ -17995,7 +17995,7 @@ Atoms 17979 2 0.000000 1 2.500000 51.660000 15.244357 43.906250 17980 2 0.000000 -1 2.500000 51.660000 15.244357 43.906250 17981 2 0.000000 1 2.500000 44.772000 13.918760 47.418750 -17982 2 0.000000 -1.000000 2.500000 44.772000 13.918760 47.418750 +17982 2 0.000000 -1 2.500000 44.772000 13.918760 47.418750 17983 2 0.000000 1 2.500000 47.068000 9.941972 47.418750 17984 2 0.000000 -1 2.500000 47.068000 9.941972 47.418750 17985 2 0.000000 1 2.500000 49.364000 11.267568 50.931250 @@ -18003,7 +18003,7 @@ Atoms 17987 2 0.000000 1 2.500000 51.660000 15.244357 50.931250 17988 2 0.000000 -1 2.500000 51.660000 15.244357 50.931250 17989 2 0.000000 1 2.500000 44.772000 13.918760 54.443750 -17990 2 0.000000 -1.000000 2.500000 44.772000 13.918760 54.443750 +17990 2 0.000000 -1 2.500000 44.772000 13.918760 54.443750 17991 2 0.000000 1 2.500000 47.068000 9.941972 54.443750 17992 2 0.000000 -1 2.500000 47.068000 9.941972 54.443750 17993 2 0.000000 1 2.500000 49.364000 11.267568 57.956250 @@ -18011,7 +18011,7 @@ Atoms 17995 2 0.000000 1 2.500000 51.660000 15.244357 57.956250 17996 2 0.000000 -1 2.500000 51.660000 15.244357 57.956250 17997 2 0.000000 1 2.500000 44.772000 13.918760 61.468750 -17998 2 0.000000 -1.000000 2.500000 44.772000 13.918760 61.468750 +17998 2 0.000000 -1 2.500000 44.772000 13.918760 61.468750 17999 2 0.000000 1 2.500000 47.068000 9.941972 61.468750 18000 2 0.000000 -1 2.500000 47.068000 9.941972 61.468750 18001 2 0.000000 1 2.500000 49.364000 19.221145 1.756250 @@ -18019,7 +18019,7 @@ Atoms 18003 2 0.000000 1 2.500000 51.660000 23.197934 1.756250 18004 2 0.000000 -1 2.500000 51.660000 23.197934 1.756250 18005 2 0.000000 1 2.500000 44.772000 21.872338 5.268750 -18006 2 0.000000 -1.000000 2.500000 44.772000 21.872338 5.268750 +18006 2 0.000000 -1 2.500000 44.772000 21.872338 5.268750 18007 2 0.000000 1 2.500000 47.068000 17.895549 5.268750 18008 2 0.000000 -1 2.500000 47.068000 17.895549 5.268750 18009 2 0.000000 1 2.500000 49.364000 19.221145 8.781250 @@ -18027,7 +18027,7 @@ Atoms 18011 2 0.000000 1 2.500000 51.660000 23.197934 8.781250 18012 2 0.000000 -1 2.500000 51.660000 23.197934 8.781250 18013 2 0.000000 1 2.500000 44.772000 21.872338 12.293750 -18014 2 0.000000 -1.000000 2.500000 44.772000 21.872338 12.293750 +18014 2 0.000000 -1 2.500000 44.772000 21.872338 12.293750 18015 2 0.000000 1 2.500000 47.068000 17.895549 12.293750 18016 2 0.000000 -1 2.500000 47.068000 17.895549 12.293750 18017 2 0.000000 1 2.500000 49.364000 19.221145 15.806250 @@ -18035,7 +18035,7 @@ Atoms 18019 2 0.000000 1 2.500000 51.660000 23.197934 15.806250 18020 2 0.000000 -1 2.500000 51.660000 23.197934 15.806250 18021 2 0.000000 1 2.500000 44.772000 21.872338 19.318750 -18022 2 0.000000 -1.000000 2.500000 44.772000 21.872338 19.318750 +18022 2 0.000000 -1 2.500000 44.772000 21.872338 19.318750 18023 2 0.000000 1 2.500000 47.068000 17.895549 19.318750 18024 2 0.000000 -1 2.500000 47.068000 17.895549 19.318750 18025 2 0.000000 1 2.500000 49.364000 19.221145 22.831250 @@ -18043,7 +18043,7 @@ Atoms 18027 2 0.000000 1 2.500000 51.660000 23.197934 22.831250 18028 2 0.000000 -1 2.500000 51.660000 23.197934 22.831250 18029 2 0.000000 1 2.500000 44.772000 21.872338 26.343750 -18030 2 0.000000 -1.000000 2.500000 44.772000 21.872338 26.343750 +18030 2 0.000000 -1 2.500000 44.772000 21.872338 26.343750 18031 2 0.000000 1 2.500000 47.068000 17.895549 26.343750 18032 2 0.000000 -1 2.500000 47.068000 17.895549 26.343750 18033 2 0.000000 1 2.500000 49.364000 19.221145 29.856250 @@ -18051,7 +18051,7 @@ Atoms 18035 2 0.000000 1 2.500000 51.660000 23.197934 29.856250 18036 2 0.000000 -1 2.500000 51.660000 23.197934 29.856250 18037 2 0.000000 1 2.500000 44.772000 21.872338 33.368750 -18038 2 0.000000 -1.000000 2.500000 44.772000 21.872338 33.368750 +18038 2 0.000000 -1 2.500000 44.772000 21.872338 33.368750 18039 2 0.000000 1 2.500000 47.068000 17.895549 33.368750 18040 2 0.000000 -1 2.500000 47.068000 17.895549 33.368750 18041 2 0.000000 1 2.500000 49.364000 19.221145 36.881250 @@ -18059,7 +18059,7 @@ Atoms 18043 2 0.000000 1 2.500000 51.660000 23.197934 36.881250 18044 2 0.000000 -1 2.500000 51.660000 23.197934 36.881250 18045 2 0.000000 1 2.500000 44.772000 21.872338 40.393750 -18046 2 0.000000 -1.000000 2.500000 44.772000 21.872338 40.393750 +18046 2 0.000000 -1 2.500000 44.772000 21.872338 40.393750 18047 2 0.000000 1 2.500000 47.068000 17.895549 40.393750 18048 2 0.000000 -1 2.500000 47.068000 17.895549 40.393750 18049 2 0.000000 1 2.500000 49.364000 19.221145 43.906250 @@ -18067,7 +18067,7 @@ Atoms 18051 2 0.000000 1 2.500000 51.660000 23.197934 43.906250 18052 2 0.000000 -1 2.500000 51.660000 23.197934 43.906250 18053 2 0.000000 1 2.500000 44.772000 21.872338 47.418750 -18054 2 0.000000 -1.000000 2.500000 44.772000 21.872338 47.418750 +18054 2 0.000000 -1 2.500000 44.772000 21.872338 47.418750 18055 2 0.000000 1 2.500000 47.068000 17.895549 47.418750 18056 2 0.000000 -1 2.500000 47.068000 17.895549 47.418750 18057 2 0.000000 1 2.500000 49.364000 19.221145 50.931250 @@ -18075,7 +18075,7 @@ Atoms 18059 2 0.000000 1 2.500000 51.660000 23.197934 50.931250 18060 2 0.000000 -1 2.500000 51.660000 23.197934 50.931250 18061 2 0.000000 1 2.500000 44.772000 21.872338 54.443750 -18062 2 0.000000 -1.000000 2.500000 44.772000 21.872338 54.443750 +18062 2 0.000000 -1 2.500000 44.772000 21.872338 54.443750 18063 2 0.000000 1 2.500000 47.068000 17.895549 54.443750 18064 2 0.000000 -1 2.500000 47.068000 17.895549 54.443750 18065 2 0.000000 1 2.500000 49.364000 19.221145 57.956250 @@ -18083,7 +18083,7 @@ Atoms 18067 2 0.000000 1 2.500000 51.660000 23.197934 57.956250 18068 2 0.000000 -1 2.500000 51.660000 23.197934 57.956250 18069 2 0.000000 1 2.500000 44.772000 21.872338 61.468750 -18070 2 0.000000 -1.000000 2.500000 44.772000 21.872338 61.468750 +18070 2 0.000000 -1 2.500000 44.772000 21.872338 61.468750 18071 2 0.000000 1 2.500000 47.068000 17.895549 61.468750 18072 2 0.000000 -1 2.500000 47.068000 17.895549 61.468750 18073 2 0.000000 1 2.500000 49.364000 27.174722 1.756250 @@ -18091,7 +18091,7 @@ Atoms 18075 2 0.000000 1 2.500000 51.660000 31.151511 1.756250 18076 2 0.000000 -1 2.500000 51.660000 31.151511 1.756250 18077 2 0.000000 1 2.500000 44.772000 29.825915 5.268750 -18078 2 0.000000 -1.000000 2.500000 44.772000 29.825915 5.268750 +18078 2 0.000000 -1 2.500000 44.772000 29.825915 5.268750 18079 2 0.000000 1 2.500000 47.068000 25.849126 5.268750 18080 2 0.000000 -1 2.500000 47.068000 25.849126 5.268750 18081 2 0.000000 1 2.500000 49.364000 27.174722 8.781250 @@ -18099,7 +18099,7 @@ Atoms 18083 2 0.000000 1 2.500000 51.660000 31.151511 8.781250 18084 2 0.000000 -1 2.500000 51.660000 31.151511 8.781250 18085 2 0.000000 1 2.500000 44.772000 29.825915 12.293750 -18086 2 0.000000 -1.000000 2.500000 44.772000 29.825915 12.293750 +18086 2 0.000000 -1 2.500000 44.772000 29.825915 12.293750 18087 2 0.000000 1 2.500000 47.068000 25.849126 12.293750 18088 2 0.000000 -1 2.500000 47.068000 25.849126 12.293750 18089 2 0.000000 1 2.500000 49.364000 27.174722 15.806250 @@ -18107,7 +18107,7 @@ Atoms 18091 2 0.000000 1 2.500000 51.660000 31.151511 15.806250 18092 2 0.000000 -1 2.500000 51.660000 31.151511 15.806250 18093 2 0.000000 1 2.500000 44.772000 29.825915 19.318750 -18094 2 0.000000 -1.000000 2.500000 44.772000 29.825915 19.318750 +18094 2 0.000000 -1 2.500000 44.772000 29.825915 19.318750 18095 2 0.000000 1 2.500000 47.068000 25.849126 19.318750 18096 2 0.000000 -1 2.500000 47.068000 25.849126 19.318750 18097 2 0.000000 1 2.500000 49.364000 27.174722 22.831250 @@ -18115,7 +18115,7 @@ Atoms 18099 2 0.000000 1 2.500000 51.660000 31.151511 22.831250 18100 2 0.000000 -1 2.500000 51.660000 31.151511 22.831250 18101 2 0.000000 1 2.500000 44.772000 29.825915 26.343750 -18102 2 0.000000 -1.000000 2.500000 44.772000 29.825915 26.343750 +18102 2 0.000000 -1 2.500000 44.772000 29.825915 26.343750 18103 2 0.000000 1 2.500000 47.068000 25.849126 26.343750 18104 2 0.000000 -1 2.500000 47.068000 25.849126 26.343750 18105 2 0.000000 1 2.500000 49.364000 27.174722 29.856250 @@ -18123,7 +18123,7 @@ Atoms 18107 2 0.000000 1 2.500000 51.660000 31.151511 29.856250 18108 2 0.000000 -1 2.500000 51.660000 31.151511 29.856250 18109 2 0.000000 1 2.500000 44.772000 29.825915 33.368750 -18110 2 0.000000 -1.000000 2.500000 44.772000 29.825915 33.368750 +18110 2 0.000000 -1 2.500000 44.772000 29.825915 33.368750 18111 2 0.000000 1 2.500000 47.068000 25.849126 33.368750 18112 2 0.000000 -1 2.500000 47.068000 25.849126 33.368750 18113 2 0.000000 1 2.500000 49.364000 27.174722 36.881250 @@ -18131,7 +18131,7 @@ Atoms 18115 2 0.000000 1 2.500000 51.660000 31.151511 36.881250 18116 2 0.000000 -1 2.500000 51.660000 31.151511 36.881250 18117 2 0.000000 1 2.500000 44.772000 29.825915 40.393750 -18118 2 0.000000 -1.000000 2.500000 44.772000 29.825915 40.393750 +18118 2 0.000000 -1 2.500000 44.772000 29.825915 40.393750 18119 2 0.000000 1 2.500000 47.068000 25.849126 40.393750 18120 2 0.000000 -1 2.500000 47.068000 25.849126 40.393750 18121 2 0.000000 1 2.500000 49.364000 27.174722 43.906250 @@ -18139,7 +18139,7 @@ Atoms 18123 2 0.000000 1 2.500000 51.660000 31.151511 43.906250 18124 2 0.000000 -1 2.500000 51.660000 31.151511 43.906250 18125 2 0.000000 1 2.500000 44.772000 29.825915 47.418750 -18126 2 0.000000 -1.000000 2.500000 44.772000 29.825915 47.418750 +18126 2 0.000000 -1 2.500000 44.772000 29.825915 47.418750 18127 2 0.000000 1 2.500000 47.068000 25.849126 47.418750 18128 2 0.000000 -1 2.500000 47.068000 25.849126 47.418750 18129 2 0.000000 1 2.500000 49.364000 27.174722 50.931250 @@ -18147,7 +18147,7 @@ Atoms 18131 2 0.000000 1 2.500000 51.660000 31.151511 50.931250 18132 2 0.000000 -1 2.500000 51.660000 31.151511 50.931250 18133 2 0.000000 1 2.500000 44.772000 29.825915 54.443750 -18134 2 0.000000 -1.000000 2.500000 44.772000 29.825915 54.443750 +18134 2 0.000000 -1 2.500000 44.772000 29.825915 54.443750 18135 2 0.000000 1 2.500000 47.068000 25.849126 54.443750 18136 2 0.000000 -1 2.500000 47.068000 25.849126 54.443750 18137 2 0.000000 1 2.500000 49.364000 27.174722 57.956250 @@ -18155,7 +18155,7 @@ Atoms 18139 2 0.000000 1 2.500000 51.660000 31.151511 57.956250 18140 2 0.000000 -1 2.500000 51.660000 31.151511 57.956250 18141 2 0.000000 1 2.500000 44.772000 29.825915 61.468750 -18142 2 0.000000 -1.000000 2.500000 44.772000 29.825915 61.468750 +18142 2 0.000000 -1 2.500000 44.772000 29.825915 61.468750 18143 2 0.000000 1 2.500000 47.068000 25.849126 61.468750 18144 2 0.000000 -1 2.500000 47.068000 25.849126 61.468750 18145 2 0.000000 1 2.500000 49.364000 35.128300 1.756250 @@ -18163,7 +18163,7 @@ Atoms 18147 2 0.000000 1 2.500000 51.660000 39.105088 1.756250 18148 2 0.000000 -1 2.500000 51.660000 39.105088 1.756250 18149 2 0.000000 1 2.500000 44.772000 37.779492 5.268750 -18150 2 0.000000 -1.000000 2.500000 44.772000 37.779492 5.268750 +18150 2 0.000000 -1 2.500000 44.772000 37.779492 5.268750 18151 2 0.000000 1 2.500000 47.068000 33.802704 5.268750 18152 2 0.000000 -1 2.500000 47.068000 33.802704 5.268750 18153 2 0.000000 1 2.500000 49.364000 35.128300 8.781250 @@ -18171,7 +18171,7 @@ Atoms 18155 2 0.000000 1 2.500000 51.660000 39.105088 8.781250 18156 2 0.000000 -1 2.500000 51.660000 39.105088 8.781250 18157 2 0.000000 1 2.500000 44.772000 37.779492 12.293750 -18158 2 0.000000 -1.000000 2.500000 44.772000 37.779492 12.293750 +18158 2 0.000000 -1 2.500000 44.772000 37.779492 12.293750 18159 2 0.000000 1 2.500000 47.068000 33.802704 12.293750 18160 2 0.000000 -1 2.500000 47.068000 33.802704 12.293750 18161 2 0.000000 1 2.500000 49.364000 35.128300 15.806250 @@ -18179,7 +18179,7 @@ Atoms 18163 2 0.000000 1 2.500000 51.660000 39.105088 15.806250 18164 2 0.000000 -1 2.500000 51.660000 39.105088 15.806250 18165 2 0.000000 1 2.500000 44.772000 37.779492 19.318750 -18166 2 0.000000 -1.000000 2.500000 44.772000 37.779492 19.318750 +18166 2 0.000000 -1 2.500000 44.772000 37.779492 19.318750 18167 2 0.000000 1 2.500000 47.068000 33.802704 19.318750 18168 2 0.000000 -1 2.500000 47.068000 33.802704 19.318750 18169 2 0.000000 1 2.500000 49.364000 35.128300 22.831250 @@ -18187,7 +18187,7 @@ Atoms 18171 2 0.000000 1 2.500000 51.660000 39.105088 22.831250 18172 2 0.000000 -1 2.500000 51.660000 39.105088 22.831250 18173 2 0.000000 1 2.500000 44.772000 37.779492 26.343750 -18174 2 0.000000 -1.000000 2.500000 44.772000 37.779492 26.343750 +18174 2 0.000000 -1 2.500000 44.772000 37.779492 26.343750 18175 2 0.000000 1 2.500000 47.068000 33.802704 26.343750 18176 2 0.000000 -1 2.500000 47.068000 33.802704 26.343750 18177 2 0.000000 1 2.500000 49.364000 35.128300 29.856250 @@ -18195,7 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43.906250 @@ -18211,7 +18211,7 @@ Atoms 18195 2 0.000000 1 2.500000 51.660000 39.105088 43.906250 18196 2 0.000000 -1 2.500000 51.660000 39.105088 43.906250 18197 2 0.000000 1 2.500000 44.772000 37.779492 47.418750 -18198 2 0.000000 -1.000000 2.500000 44.772000 37.779492 47.418750 +18198 2 0.000000 -1 2.500000 44.772000 37.779492 47.418750 18199 2 0.000000 1 2.500000 47.068000 33.802704 47.418750 18200 2 0.000000 -1 2.500000 47.068000 33.802704 47.418750 18201 2 0.000000 1 2.500000 49.364000 35.128300 50.931250 @@ -18219,7 +18219,7 @@ Atoms 18203 2 0.000000 1 2.500000 51.660000 39.105088 50.931250 18204 2 0.000000 -1 2.500000 51.660000 39.105088 50.931250 18205 2 0.000000 1 2.500000 44.772000 37.779492 54.443750 -18206 2 0.000000 -1.000000 2.500000 44.772000 37.779492 54.443750 +18206 2 0.000000 -1 2.500000 44.772000 37.779492 54.443750 18207 2 0.000000 1 2.500000 47.068000 33.802704 54.443750 18208 2 0.000000 -1 2.500000 47.068000 33.802704 54.443750 18209 2 0.000000 1 2.500000 49.364000 35.128300 57.956250 @@ -18227,7 +18227,7 @@ Atoms 18211 2 0.000000 1 2.500000 51.660000 39.105088 57.956250 18212 2 0.000000 -1 2.500000 51.660000 39.105088 57.956250 18213 2 0.000000 1 2.500000 44.772000 37.779492 61.468750 -18214 2 0.000000 -1.000000 2.500000 44.772000 37.779492 61.468750 +18214 2 0.000000 -1 2.500000 44.772000 37.779492 61.468750 18215 2 0.000000 1 2.500000 47.068000 33.802704 61.468750 18216 2 0.000000 -1 2.500000 47.068000 33.802704 61.468750 18217 2 0.000000 1 2.500000 49.364000 43.081877 1.756250 @@ -18235,7 +18235,7 @@ Atoms 18219 2 0.000000 1 2.500000 51.660000 47.058666 1.756250 18220 2 0.000000 -1 2.500000 51.660000 47.058666 1.756250 18221 2 0.000000 1 2.500000 44.772000 45.733070 5.268750 -18222 2 0.000000 -1.000000 2.500000 44.772000 45.733070 5.268750 +18222 2 0.000000 -1 2.500000 44.772000 45.733070 5.268750 18223 2 0.000000 1 2.500000 47.068000 41.756281 5.268750 18224 2 0.000000 -1 2.500000 47.068000 41.756281 5.268750 18225 2 0.000000 1 2.500000 49.364000 43.081877 8.781250 @@ -18243,7 +18243,7 @@ Atoms 18227 2 0.000000 1 2.500000 51.660000 47.058666 8.781250 18228 2 0.000000 -1 2.500000 51.660000 47.058666 8.781250 18229 2 0.000000 1 2.500000 44.772000 45.733070 12.293750 -18230 2 0.000000 -1.000000 2.500000 44.772000 45.733070 12.293750 +18230 2 0.000000 -1 2.500000 44.772000 45.733070 12.293750 18231 2 0.000000 1 2.500000 47.068000 41.756281 12.293750 18232 2 0.000000 -1 2.500000 47.068000 41.756281 12.293750 18233 2 0.000000 1 2.500000 49.364000 43.081877 15.806250 @@ -18251,7 +18251,7 @@ Atoms 18235 2 0.000000 1 2.500000 51.660000 47.058666 15.806250 18236 2 0.000000 -1 2.500000 51.660000 47.058666 15.806250 18237 2 0.000000 1 2.500000 44.772000 45.733070 19.318750 -18238 2 0.000000 -1.000000 2.500000 44.772000 45.733070 19.318750 +18238 2 0.000000 -1 2.500000 44.772000 45.733070 19.318750 18239 2 0.000000 1 2.500000 47.068000 41.756281 19.318750 18240 2 0.000000 -1 2.500000 47.068000 41.756281 19.318750 18241 2 0.000000 1 2.500000 49.364000 43.081877 22.831250 @@ -18259,7 +18259,7 @@ Atoms 18243 2 0.000000 1 2.500000 51.660000 47.058666 22.831250 18244 2 0.000000 -1 2.500000 51.660000 47.058666 22.831250 18245 2 0.000000 1 2.500000 44.772000 45.733070 26.343750 -18246 2 0.000000 -1.000000 2.500000 44.772000 45.733070 26.343750 +18246 2 0.000000 -1 2.500000 44.772000 45.733070 26.343750 18247 2 0.000000 1 2.500000 47.068000 41.756281 26.343750 18248 2 0.000000 -1 2.500000 47.068000 41.756281 26.343750 18249 2 0.000000 1 2.500000 49.364000 43.081877 29.856250 @@ -18267,7 +18267,7 @@ Atoms 18251 2 0.000000 1 2.500000 51.660000 47.058666 29.856250 18252 2 0.000000 -1 2.500000 51.660000 47.058666 29.856250 18253 2 0.000000 1 2.500000 44.772000 45.733070 33.368750 -18254 2 0.000000 -1.000000 2.500000 44.772000 45.733070 33.368750 +18254 2 0.000000 -1 2.500000 44.772000 45.733070 33.368750 18255 2 0.000000 1 2.500000 47.068000 41.756281 33.368750 18256 2 0.000000 -1 2.500000 47.068000 41.756281 33.368750 18257 2 0.000000 1 2.500000 49.364000 43.081877 36.881250 @@ -18275,7 +18275,7 @@ Atoms 18259 2 0.000000 1 2.500000 51.660000 47.058666 36.881250 18260 2 0.000000 -1 2.500000 51.660000 47.058666 36.881250 18261 2 0.000000 1 2.500000 44.772000 45.733070 40.393750 -18262 2 0.000000 -1.000000 2.500000 44.772000 45.733070 40.393750 +18262 2 0.000000 -1 2.500000 44.772000 45.733070 40.393750 18263 2 0.000000 1 2.500000 47.068000 41.756281 40.393750 18264 2 0.000000 -1 2.500000 47.068000 41.756281 40.393750 18265 2 0.000000 1 2.500000 49.364000 43.081877 43.906250 @@ -18283,7 +18283,7 @@ Atoms 18267 2 0.000000 1 2.500000 51.660000 47.058666 43.906250 18268 2 0.000000 -1 2.500000 51.660000 47.058666 43.906250 18269 2 0.000000 1 2.500000 44.772000 45.733070 47.418750 -18270 2 0.000000 -1.000000 2.500000 44.772000 45.733070 47.418750 +18270 2 0.000000 -1 2.500000 44.772000 45.733070 47.418750 18271 2 0.000000 1 2.500000 47.068000 41.756281 47.418750 18272 2 0.000000 -1 2.500000 47.068000 41.756281 47.418750 18273 2 0.000000 1 2.500000 49.364000 43.081877 50.931250 @@ -18291,7 +18291,7 @@ Atoms 18275 2 0.000000 1 2.500000 51.660000 47.058666 50.931250 18276 2 0.000000 -1 2.500000 51.660000 47.058666 50.931250 18277 2 0.000000 1 2.500000 44.772000 45.733070 54.443750 -18278 2 0.000000 -1.000000 2.500000 44.772000 45.733070 54.443750 +18278 2 0.000000 -1 2.500000 44.772000 45.733070 54.443750 18279 2 0.000000 1 2.500000 47.068000 41.756281 54.443750 18280 2 0.000000 -1 2.500000 47.068000 41.756281 54.443750 18281 2 0.000000 1 2.500000 49.364000 43.081877 57.956250 @@ -18299,7 +18299,7 @@ Atoms 18283 2 0.000000 1 2.500000 51.660000 47.058666 57.956250 18284 2 0.000000 -1 2.500000 51.660000 47.058666 57.956250 18285 2 0.000000 1 2.500000 44.772000 45.733070 61.468750 -18286 2 0.000000 -1.000000 2.500000 44.772000 45.733070 61.468750 +18286 2 0.000000 -1 2.500000 44.772000 45.733070 61.468750 18287 2 0.000000 1 2.500000 47.068000 41.756281 61.468750 18288 2 0.000000 -1 2.500000 47.068000 41.756281 61.468750 18289 2 0.000000 1 2.500000 49.364000 51.035454 1.756250 @@ -18307,7 +18307,7 @@ Atoms 18291 2 0.000000 1 2.500000 51.660000 55.012243 1.756250 18292 2 0.000000 -1 2.500000 51.660000 55.012243 1.756250 18293 2 0.000000 1 2.500000 44.772000 53.686647 5.268750 -18294 2 0.000000 -1.000000 2.500000 44.772000 53.686647 5.268750 +18294 2 0.000000 -1 2.500000 44.772000 53.686647 5.268750 18295 2 0.000000 1 2.500000 47.068000 49.709858 5.268750 18296 2 0.000000 -1 2.500000 47.068000 49.709858 5.268750 18297 2 0.000000 1 2.500000 49.364000 51.035454 8.781250 @@ -18315,7 +18315,7 @@ Atoms 18299 2 0.000000 1 2.500000 51.660000 55.012243 8.781250 18300 2 0.000000 -1 2.500000 51.660000 55.012243 8.781250 18301 2 0.000000 1 2.500000 44.772000 53.686647 12.293750 -18302 2 0.000000 -1.000000 2.500000 44.772000 53.686647 12.293750 +18302 2 0.000000 -1 2.500000 44.772000 53.686647 12.293750 18303 2 0.000000 1 2.500000 47.068000 49.709858 12.293750 18304 2 0.000000 -1 2.500000 47.068000 49.709858 12.293750 18305 2 0.000000 1 2.500000 49.364000 51.035454 15.806250 @@ -18323,7 +18323,7 @@ Atoms 18307 2 0.000000 1 2.500000 51.660000 55.012243 15.806250 18308 2 0.000000 -1 2.500000 51.660000 55.012243 15.806250 18309 2 0.000000 1 2.500000 44.772000 53.686647 19.318750 -18310 2 0.000000 -1.000000 2.500000 44.772000 53.686647 19.318750 +18310 2 0.000000 -1 2.500000 44.772000 53.686647 19.318750 18311 2 0.000000 1 2.500000 47.068000 49.709858 19.318750 18312 2 0.000000 -1 2.500000 47.068000 49.709858 19.318750 18313 2 0.000000 1 2.500000 49.364000 51.035454 22.831250 @@ -18331,7 +18331,7 @@ Atoms 18315 2 0.000000 1 2.500000 51.660000 55.012243 22.831250 18316 2 0.000000 -1 2.500000 51.660000 55.012243 22.831250 18317 2 0.000000 1 2.500000 44.772000 53.686647 26.343750 -18318 2 0.000000 -1.000000 2.500000 44.772000 53.686647 26.343750 +18318 2 0.000000 -1 2.500000 44.772000 53.686647 26.343750 18319 2 0.000000 1 2.500000 47.068000 49.709858 26.343750 18320 2 0.000000 -1 2.500000 47.068000 49.709858 26.343750 18321 2 0.000000 1 2.500000 49.364000 51.035454 29.856250 @@ -18339,7 +18339,7 @@ Atoms 18323 2 0.000000 1 2.500000 51.660000 55.012243 29.856250 18324 2 0.000000 -1 2.500000 51.660000 55.012243 29.856250 18325 2 0.000000 1 2.500000 44.772000 53.686647 33.368750 -18326 2 0.000000 -1.000000 2.500000 44.772000 53.686647 33.368750 +18326 2 0.000000 -1 2.500000 44.772000 53.686647 33.368750 18327 2 0.000000 1 2.500000 47.068000 49.709858 33.368750 18328 2 0.000000 -1 2.500000 47.068000 49.709858 33.368750 18329 2 0.000000 1 2.500000 49.364000 51.035454 36.881250 @@ -18347,7 +18347,7 @@ Atoms 18331 2 0.000000 1 2.500000 51.660000 55.012243 36.881250 18332 2 0.000000 -1 2.500000 51.660000 55.012243 36.881250 18333 2 0.000000 1 2.500000 44.772000 53.686647 40.393750 -18334 2 0.000000 -1.000000 2.500000 44.772000 53.686647 40.393750 +18334 2 0.000000 -1 2.500000 44.772000 53.686647 40.393750 18335 2 0.000000 1 2.500000 47.068000 49.709858 40.393750 18336 2 0.000000 -1 2.500000 47.068000 49.709858 40.393750 18337 2 0.000000 1 2.500000 49.364000 51.035454 43.906250 @@ -18355,7 +18355,7 @@ Atoms 18339 2 0.000000 1 2.500000 51.660000 55.012243 43.906250 18340 2 0.000000 -1 2.500000 51.660000 55.012243 43.906250 18341 2 0.000000 1 2.500000 44.772000 53.686647 47.418750 -18342 2 0.000000 -1.000000 2.500000 44.772000 53.686647 47.418750 +18342 2 0.000000 -1 2.500000 44.772000 53.686647 47.418750 18343 2 0.000000 1 2.500000 47.068000 49.709858 47.418750 18344 2 0.000000 -1 2.500000 47.068000 49.709858 47.418750 18345 2 0.000000 1 2.500000 49.364000 51.035454 50.931250 @@ -18363,7 +18363,7 @@ Atoms 18347 2 0.000000 1 2.500000 51.660000 55.012243 50.931250 18348 2 0.000000 -1 2.500000 51.660000 55.012243 50.931250 18349 2 0.000000 1 2.500000 44.772000 53.686647 54.443750 -18350 2 0.000000 -1.000000 2.500000 44.772000 53.686647 54.443750 +18350 2 0.000000 -1 2.500000 44.772000 53.686647 54.443750 18351 2 0.000000 1 2.500000 47.068000 49.709858 54.443750 18352 2 0.000000 -1 2.500000 47.068000 49.709858 54.443750 18353 2 0.000000 1 2.500000 49.364000 51.035454 57.956250 @@ -18371,7 +18371,7 @@ Atoms 18355 2 0.000000 1 2.500000 51.660000 55.012243 57.956250 18356 2 0.000000 -1 2.500000 51.660000 55.012243 57.956250 18357 2 0.000000 1 2.500000 44.772000 53.686647 61.468750 -18358 2 0.000000 -1.000000 2.500000 44.772000 53.686647 61.468750 +18358 2 0.000000 -1 2.500000 44.772000 53.686647 61.468750 18359 2 0.000000 1 2.500000 47.068000 49.709858 61.468750 18360 2 0.000000 -1 2.500000 47.068000 49.709858 61.468750 18361 2 0.000000 1 2.500000 49.364000 58.989032 1.756250 @@ -18379,7 +18379,7 @@ Atoms 18363 2 0.000000 1 2.500000 51.660000 62.965820 1.756250 18364 2 0.000000 -1 2.500000 51.660000 62.965820 1.756250 18365 2 0.000000 1 2.500000 44.772000 61.640224 5.268750 -18366 2 0.000000 -1.000000 2.500000 44.772000 61.640224 5.268750 +18366 2 0.000000 -1 2.500000 44.772000 61.640224 5.268750 18367 2 0.000000 1 2.500000 47.068000 57.663435 5.268750 18368 2 0.000000 -1 2.500000 47.068000 57.663435 5.268750 18369 2 0.000000 1 2.500000 49.364000 58.989032 8.781250 @@ -18387,7 +18387,7 @@ Atoms 18371 2 0.000000 1 2.500000 51.660000 62.965820 8.781250 18372 2 0.000000 -1 2.500000 51.660000 62.965820 8.781250 18373 2 0.000000 1 2.500000 44.772000 61.640224 12.293750 -18374 2 0.000000 -1.000000 2.500000 44.772000 61.640224 12.293750 +18374 2 0.000000 -1 2.500000 44.772000 61.640224 12.293750 18375 2 0.000000 1 2.500000 47.068000 57.663435 12.293750 18376 2 0.000000 -1 2.500000 47.068000 57.663435 12.293750 18377 2 0.000000 1 2.500000 49.364000 58.989032 15.806250 @@ -18395,7 +18395,7 @@ Atoms 18379 2 0.000000 1 2.500000 51.660000 62.965820 15.806250 18380 2 0.000000 -1 2.500000 51.660000 62.965820 15.806250 18381 2 0.000000 1 2.500000 44.772000 61.640224 19.318750 -18382 2 0.000000 -1.000000 2.500000 44.772000 61.640224 19.318750 +18382 2 0.000000 -1 2.500000 44.772000 61.640224 19.318750 18383 2 0.000000 1 2.500000 47.068000 57.663435 19.318750 18384 2 0.000000 -1 2.500000 47.068000 57.663435 19.318750 18385 2 0.000000 1 2.500000 49.364000 58.989032 22.831250 @@ -18403,7 +18403,7 @@ Atoms 18387 2 0.000000 1 2.500000 51.660000 62.965820 22.831250 18388 2 0.000000 -1 2.500000 51.660000 62.965820 22.831250 18389 2 0.000000 1 2.500000 44.772000 61.640224 26.343750 -18390 2 0.000000 -1.000000 2.500000 44.772000 61.640224 26.343750 +18390 2 0.000000 -1 2.500000 44.772000 61.640224 26.343750 18391 2 0.000000 1 2.500000 47.068000 57.663435 26.343750 18392 2 0.000000 -1 2.500000 47.068000 57.663435 26.343750 18393 2 0.000000 1 2.500000 49.364000 58.989032 29.856250 @@ -18411,7 +18411,7 @@ Atoms 18395 2 0.000000 1 2.500000 51.660000 62.965820 29.856250 18396 2 0.000000 -1 2.500000 51.660000 62.965820 29.856250 18397 2 0.000000 1 2.500000 44.772000 61.640224 33.368750 -18398 2 0.000000 -1.000000 2.500000 44.772000 61.640224 33.368750 +18398 2 0.000000 -1 2.500000 44.772000 61.640224 33.368750 18399 2 0.000000 1 2.500000 47.068000 57.663435 33.368750 18400 2 0.000000 -1 2.500000 47.068000 57.663435 33.368750 18401 2 0.000000 1 2.500000 49.364000 58.989032 36.881250 @@ -18419,7 +18419,7 @@ Atoms 18403 2 0.000000 1 2.500000 51.660000 62.965820 36.881250 18404 2 0.000000 -1 2.500000 51.660000 62.965820 36.881250 18405 2 0.000000 1 2.500000 44.772000 61.640224 40.393750 -18406 2 0.000000 -1.000000 2.500000 44.772000 61.640224 40.393750 +18406 2 0.000000 -1 2.500000 44.772000 61.640224 40.393750 18407 2 0.000000 1 2.500000 47.068000 57.663435 40.393750 18408 2 0.000000 -1 2.500000 47.068000 57.663435 40.393750 18409 2 0.000000 1 2.500000 49.364000 58.989032 43.906250 @@ -18427,7 +18427,7 @@ Atoms 18411 2 0.000000 1 2.500000 51.660000 62.965820 43.906250 18412 2 0.000000 -1 2.500000 51.660000 62.965820 43.906250 18413 2 0.000000 1 2.500000 44.772000 61.640224 47.418750 -18414 2 0.000000 -1.000000 2.500000 44.772000 61.640224 47.418750 +18414 2 0.000000 -1 2.500000 44.772000 61.640224 47.418750 18415 2 0.000000 1 2.500000 47.068000 57.663435 47.418750 18416 2 0.000000 -1 2.500000 47.068000 57.663435 47.418750 18417 2 0.000000 1 2.500000 49.364000 58.989032 50.931250 @@ -18435,7 +18435,7 @@ Atoms 18419 2 0.000000 1 2.500000 51.660000 62.965820 50.931250 18420 2 0.000000 -1 2.500000 51.660000 62.965820 50.931250 18421 2 0.000000 1 2.500000 44.772000 61.640224 54.443750 -18422 2 0.000000 -1.000000 2.500000 44.772000 61.640224 54.443750 +18422 2 0.000000 -1 2.500000 44.772000 61.640224 54.443750 18423 2 0.000000 1 2.500000 47.068000 57.663435 54.443750 18424 2 0.000000 -1 2.500000 47.068000 57.663435 54.443750 18425 2 0.000000 1 2.500000 49.364000 58.989032 57.956250 @@ -18443,7 +18443,7 @@ Atoms 18427 2 0.000000 1 2.500000 51.660000 62.965820 57.956250 18428 2 0.000000 -1 2.500000 51.660000 62.965820 57.956250 18429 2 0.000000 1 2.500000 44.772000 61.640224 61.468750 -18430 2 0.000000 -1.000000 2.500000 44.772000 61.640224 61.468750 +18430 2 0.000000 -1 2.500000 44.772000 61.640224 61.468750 18431 2 0.000000 1 2.500000 47.068000 57.663435 61.468750 18432 2 0.000000 -1 2.500000 47.068000 57.663435 61.468750 18433 2 0.000000 1 2.500000 53.956000 3.313991 1.756250 @@ -18451,7 +18451,7 @@ Atoms 18435 2 0.000000 1 2.500000 56.252000 7.290779 1.756250 18436 2 0.000000 -1 2.500000 56.252000 7.290779 1.756250 18437 2 0.000000 1 2.500000 49.364000 5.965183 5.268750 -18438 2 0.000000 -1.000000 2.500000 49.364000 5.965183 5.268750 +18438 2 0.000000 -1 2.500000 49.364000 5.965183 5.268750 18439 2 0.000000 1 2.500000 51.660000 1.988394 5.268750 18440 2 0.000000 -1 2.500000 51.660000 1.988394 5.268750 18441 2 0.000000 1 2.500000 53.956000 3.313991 8.781250 @@ -18459,7 +18459,7 @@ Atoms 18443 2 0.000000 1 2.500000 56.252000 7.290779 8.781250 18444 2 0.000000 -1 2.500000 56.252000 7.290779 8.781250 18445 2 0.000000 1 2.500000 49.364000 5.965183 12.293750 -18446 2 0.000000 -1.000000 2.500000 49.364000 5.965183 12.293750 +18446 2 0.000000 -1 2.500000 49.364000 5.965183 12.293750 18447 2 0.000000 1 2.500000 51.660000 1.988394 12.293750 18448 2 0.000000 -1 2.500000 51.660000 1.988394 12.293750 18449 2 0.000000 1 2.500000 53.956000 3.313991 15.806250 @@ -18467,7 +18467,7 @@ Atoms 18451 2 0.000000 1 2.500000 56.252000 7.290779 15.806250 18452 2 0.000000 -1 2.500000 56.252000 7.290779 15.806250 18453 2 0.000000 1 2.500000 49.364000 5.965183 19.318750 -18454 2 0.000000 -1.000000 2.500000 49.364000 5.965183 19.318750 +18454 2 0.000000 -1 2.500000 49.364000 5.965183 19.318750 18455 2 0.000000 1 2.500000 51.660000 1.988394 19.318750 18456 2 0.000000 -1 2.500000 51.660000 1.988394 19.318750 18457 2 0.000000 1 2.500000 53.956000 3.313991 22.831250 @@ -18475,7 +18475,7 @@ Atoms 18459 2 0.000000 1 2.500000 56.252000 7.290779 22.831250 18460 2 0.000000 -1 2.500000 56.252000 7.290779 22.831250 18461 2 0.000000 1 2.500000 49.364000 5.965183 26.343750 -18462 2 0.000000 -1.000000 2.500000 49.364000 5.965183 26.343750 +18462 2 0.000000 -1 2.500000 49.364000 5.965183 26.343750 18463 2 0.000000 1 2.500000 51.660000 1.988394 26.343750 18464 2 0.000000 -1 2.500000 51.660000 1.988394 26.343750 18465 2 0.000000 1 2.500000 53.956000 3.313991 29.856250 @@ -18483,7 +18483,7 @@ Atoms 18467 2 0.000000 1 2.500000 56.252000 7.290779 29.856250 18468 2 0.000000 -1 2.500000 56.252000 7.290779 29.856250 18469 2 0.000000 1 2.500000 49.364000 5.965183 33.368750 -18470 2 0.000000 -1.000000 2.500000 49.364000 5.965183 33.368750 +18470 2 0.000000 -1 2.500000 49.364000 5.965183 33.368750 18471 2 0.000000 1 2.500000 51.660000 1.988394 33.368750 18472 2 0.000000 -1 2.500000 51.660000 1.988394 33.368750 18473 2 0.000000 1 2.500000 53.956000 3.313991 36.881250 @@ -18491,7 +18491,7 @@ Atoms 18475 2 0.000000 1 2.500000 56.252000 7.290779 36.881250 18476 2 0.000000 -1 2.500000 56.252000 7.290779 36.881250 18477 2 0.000000 1 2.500000 49.364000 5.965183 40.393750 -18478 2 0.000000 -1.000000 2.500000 49.364000 5.965183 40.393750 +18478 2 0.000000 -1 2.500000 49.364000 5.965183 40.393750 18479 2 0.000000 1 2.500000 51.660000 1.988394 40.393750 18480 2 0.000000 -1 2.500000 51.660000 1.988394 40.393750 18481 2 0.000000 1 2.500000 53.956000 3.313991 43.906250 @@ -18499,7 +18499,7 @@ Atoms 18483 2 0.000000 1 2.500000 56.252000 7.290779 43.906250 18484 2 0.000000 -1 2.500000 56.252000 7.290779 43.906250 18485 2 0.000000 1 2.500000 49.364000 5.965183 47.418750 -18486 2 0.000000 -1.000000 2.500000 49.364000 5.965183 47.418750 +18486 2 0.000000 -1 2.500000 49.364000 5.965183 47.418750 18487 2 0.000000 1 2.500000 51.660000 1.988394 47.418750 18488 2 0.000000 -1 2.500000 51.660000 1.988394 47.418750 18489 2 0.000000 1 2.500000 53.956000 3.313991 50.931250 @@ -18507,7 +18507,7 @@ Atoms 18491 2 0.000000 1 2.500000 56.252000 7.290779 50.931250 18492 2 0.000000 -1 2.500000 56.252000 7.290779 50.931250 18493 2 0.000000 1 2.500000 49.364000 5.965183 54.443750 -18494 2 0.000000 -1.000000 2.500000 49.364000 5.965183 54.443750 +18494 2 0.000000 -1 2.500000 49.364000 5.965183 54.443750 18495 2 0.000000 1 2.500000 51.660000 1.988394 54.443750 18496 2 0.000000 -1 2.500000 51.660000 1.988394 54.443750 18497 2 0.000000 1 2.500000 53.956000 3.313991 57.956250 @@ -18515,7 +18515,7 @@ Atoms 18499 2 0.000000 1 2.500000 56.252000 7.290779 57.956250 18500 2 0.000000 -1 2.500000 56.252000 7.290779 57.956250 18501 2 0.000000 1 2.500000 49.364000 5.965183 61.468750 -18502 2 0.000000 -1.000000 2.500000 49.364000 5.965183 61.468750 +18502 2 0.000000 -1 2.500000 49.364000 5.965183 61.468750 18503 2 0.000000 1 2.500000 51.660000 1.988394 61.468750 18504 2 0.000000 -1 2.500000 51.660000 1.988394 61.468750 18505 2 0.000000 1 2.500000 53.956000 11.267568 1.756250 @@ -18523,7 +18523,7 @@ Atoms 18507 2 0.000000 1 2.500000 56.252000 15.244357 1.756250 18508 2 0.000000 -1 2.500000 56.252000 15.244357 1.756250 18509 2 0.000000 1 2.500000 49.364000 13.918760 5.268750 -18510 2 0.000000 -1.000000 2.500000 49.364000 13.918760 5.268750 +18510 2 0.000000 -1 2.500000 49.364000 13.918760 5.268750 18511 2 0.000000 1 2.500000 51.660000 9.941972 5.268750 18512 2 0.000000 -1 2.500000 51.660000 9.941972 5.268750 18513 2 0.000000 1 2.500000 53.956000 11.267568 8.781250 @@ -18531,7 +18531,7 @@ Atoms 18515 2 0.000000 1 2.500000 56.252000 15.244357 8.781250 18516 2 0.000000 -1 2.500000 56.252000 15.244357 8.781250 18517 2 0.000000 1 2.500000 49.364000 13.918760 12.293750 -18518 2 0.000000 -1.000000 2.500000 49.364000 13.918760 12.293750 +18518 2 0.000000 -1 2.500000 49.364000 13.918760 12.293750 18519 2 0.000000 1 2.500000 51.660000 9.941972 12.293750 18520 2 0.000000 -1 2.500000 51.660000 9.941972 12.293750 18521 2 0.000000 1 2.500000 53.956000 11.267568 15.806250 @@ -18539,7 +18539,7 @@ Atoms 18523 2 0.000000 1 2.500000 56.252000 15.244357 15.806250 18524 2 0.000000 -1 2.500000 56.252000 15.244357 15.806250 18525 2 0.000000 1 2.500000 49.364000 13.918760 19.318750 -18526 2 0.000000 -1.000000 2.500000 49.364000 13.918760 19.318750 +18526 2 0.000000 -1 2.500000 49.364000 13.918760 19.318750 18527 2 0.000000 1 2.500000 51.660000 9.941972 19.318750 18528 2 0.000000 -1 2.500000 51.660000 9.941972 19.318750 18529 2 0.000000 1 2.500000 53.956000 11.267568 22.831250 @@ -18547,7 +18547,7 @@ Atoms 18531 2 0.000000 1 2.500000 56.252000 15.244357 22.831250 18532 2 0.000000 -1 2.500000 56.252000 15.244357 22.831250 18533 2 0.000000 1 2.500000 49.364000 13.918760 26.343750 -18534 2 0.000000 -1.000000 2.500000 49.364000 13.918760 26.343750 +18534 2 0.000000 -1 2.500000 49.364000 13.918760 26.343750 18535 2 0.000000 1 2.500000 51.660000 9.941972 26.343750 18536 2 0.000000 -1 2.500000 51.660000 9.941972 26.343750 18537 2 0.000000 1 2.500000 53.956000 11.267568 29.856250 @@ -18555,7 +18555,7 @@ Atoms 18539 2 0.000000 1 2.500000 56.252000 15.244357 29.856250 18540 2 0.000000 -1 2.500000 56.252000 15.244357 29.856250 18541 2 0.000000 1 2.500000 49.364000 13.918760 33.368750 -18542 2 0.000000 -1.000000 2.500000 49.364000 13.918760 33.368750 +18542 2 0.000000 -1 2.500000 49.364000 13.918760 33.368750 18543 2 0.000000 1 2.500000 51.660000 9.941972 33.368750 18544 2 0.000000 -1 2.500000 51.660000 9.941972 33.368750 18545 2 0.000000 1 2.500000 53.956000 11.267568 36.881250 @@ -18563,7 +18563,7 @@ Atoms 18547 2 0.000000 1 2.500000 56.252000 15.244357 36.881250 18548 2 0.000000 -1 2.500000 56.252000 15.244357 36.881250 18549 2 0.000000 1 2.500000 49.364000 13.918760 40.393750 -18550 2 0.000000 -1.000000 2.500000 49.364000 13.918760 40.393750 +18550 2 0.000000 -1 2.500000 49.364000 13.918760 40.393750 18551 2 0.000000 1 2.500000 51.660000 9.941972 40.393750 18552 2 0.000000 -1 2.500000 51.660000 9.941972 40.393750 18553 2 0.000000 1 2.500000 53.956000 11.267568 43.906250 @@ -18571,7 +18571,7 @@ Atoms 18555 2 0.000000 1 2.500000 56.252000 15.244357 43.906250 18556 2 0.000000 -1 2.500000 56.252000 15.244357 43.906250 18557 2 0.000000 1 2.500000 49.364000 13.918760 47.418750 -18558 2 0.000000 -1.000000 2.500000 49.364000 13.918760 47.418750 +18558 2 0.000000 -1 2.500000 49.364000 13.918760 47.418750 18559 2 0.000000 1 2.500000 51.660000 9.941972 47.418750 18560 2 0.000000 -1 2.500000 51.660000 9.941972 47.418750 18561 2 0.000000 1 2.500000 53.956000 11.267568 50.931250 @@ -18579,7 +18579,7 @@ Atoms 18563 2 0.000000 1 2.500000 56.252000 15.244357 50.931250 18564 2 0.000000 -1 2.500000 56.252000 15.244357 50.931250 18565 2 0.000000 1 2.500000 49.364000 13.918760 54.443750 -18566 2 0.000000 -1.000000 2.500000 49.364000 13.918760 54.443750 +18566 2 0.000000 -1 2.500000 49.364000 13.918760 54.443750 18567 2 0.000000 1 2.500000 51.660000 9.941972 54.443750 18568 2 0.000000 -1 2.500000 51.660000 9.941972 54.443750 18569 2 0.000000 1 2.500000 53.956000 11.267568 57.956250 @@ -18587,7 +18587,7 @@ Atoms 18571 2 0.000000 1 2.500000 56.252000 15.244357 57.956250 18572 2 0.000000 -1 2.500000 56.252000 15.244357 57.956250 18573 2 0.000000 1 2.500000 49.364000 13.918760 61.468750 -18574 2 0.000000 -1.000000 2.500000 49.364000 13.918760 61.468750 +18574 2 0.000000 -1 2.500000 49.364000 13.918760 61.468750 18575 2 0.000000 1 2.500000 51.660000 9.941972 61.468750 18576 2 0.000000 -1 2.500000 51.660000 9.941972 61.468750 18577 2 0.000000 1 2.500000 53.956000 19.221145 1.756250 @@ -18595,7 +18595,7 @@ Atoms 18579 2 0.000000 1 2.500000 56.252000 23.197934 1.756250 18580 2 0.000000 -1 2.500000 56.252000 23.197934 1.756250 18581 2 0.000000 1 2.500000 49.364000 21.872338 5.268750 -18582 2 0.000000 -1.000000 2.500000 49.364000 21.872338 5.268750 +18582 2 0.000000 -1 2.500000 49.364000 21.872338 5.268750 18583 2 0.000000 1 2.500000 51.660000 17.895549 5.268750 18584 2 0.000000 -1 2.500000 51.660000 17.895549 5.268750 18585 2 0.000000 1 2.500000 53.956000 19.221145 8.781250 @@ -18603,7 +18603,7 @@ Atoms 18587 2 0.000000 1 2.500000 56.252000 23.197934 8.781250 18588 2 0.000000 -1 2.500000 56.252000 23.197934 8.781250 18589 2 0.000000 1 2.500000 49.364000 21.872338 12.293750 -18590 2 0.000000 -1.000000 2.500000 49.364000 21.872338 12.293750 +18590 2 0.000000 -1 2.500000 49.364000 21.872338 12.293750 18591 2 0.000000 1 2.500000 51.660000 17.895549 12.293750 18592 2 0.000000 -1 2.500000 51.660000 17.895549 12.293750 18593 2 0.000000 1 2.500000 53.956000 19.221145 15.806250 @@ -18611,7 +18611,7 @@ Atoms 18595 2 0.000000 1 2.500000 56.252000 23.197934 15.806250 18596 2 0.000000 -1 2.500000 56.252000 23.197934 15.806250 18597 2 0.000000 1 2.500000 49.364000 21.872338 19.318750 -18598 2 0.000000 -1.000000 2.500000 49.364000 21.872338 19.318750 +18598 2 0.000000 -1 2.500000 49.364000 21.872338 19.318750 18599 2 0.000000 1 2.500000 51.660000 17.895549 19.318750 18600 2 0.000000 -1 2.500000 51.660000 17.895549 19.318750 18601 2 0.000000 1 2.500000 53.956000 19.221145 22.831250 @@ -18619,7 +18619,7 @@ Atoms 18603 2 0.000000 1 2.500000 56.252000 23.197934 22.831250 18604 2 0.000000 -1 2.500000 56.252000 23.197934 22.831250 18605 2 0.000000 1 2.500000 49.364000 21.872338 26.343750 -18606 2 0.000000 -1.000000 2.500000 49.364000 21.872338 26.343750 +18606 2 0.000000 -1 2.500000 49.364000 21.872338 26.343750 18607 2 0.000000 1 2.500000 51.660000 17.895549 26.343750 18608 2 0.000000 -1 2.500000 51.660000 17.895549 26.343750 18609 2 0.000000 1 2.500000 53.956000 19.221145 29.856250 @@ -18627,7 +18627,7 @@ Atoms 18611 2 0.000000 1 2.500000 56.252000 23.197934 29.856250 18612 2 0.000000 -1 2.500000 56.252000 23.197934 29.856250 18613 2 0.000000 1 2.500000 49.364000 21.872338 33.368750 -18614 2 0.000000 -1.000000 2.500000 49.364000 21.872338 33.368750 +18614 2 0.000000 -1 2.500000 49.364000 21.872338 33.368750 18615 2 0.000000 1 2.500000 51.660000 17.895549 33.368750 18616 2 0.000000 -1 2.500000 51.660000 17.895549 33.368750 18617 2 0.000000 1 2.500000 53.956000 19.221145 36.881250 @@ -18635,7 +18635,7 @@ Atoms 18619 2 0.000000 1 2.500000 56.252000 23.197934 36.881250 18620 2 0.000000 -1 2.500000 56.252000 23.197934 36.881250 18621 2 0.000000 1 2.500000 49.364000 21.872338 40.393750 -18622 2 0.000000 -1.000000 2.500000 49.364000 21.872338 40.393750 +18622 2 0.000000 -1 2.500000 49.364000 21.872338 40.393750 18623 2 0.000000 1 2.500000 51.660000 17.895549 40.393750 18624 2 0.000000 -1 2.500000 51.660000 17.895549 40.393750 18625 2 0.000000 1 2.500000 53.956000 19.221145 43.906250 @@ -18643,7 +18643,7 @@ Atoms 18627 2 0.000000 1 2.500000 56.252000 23.197934 43.906250 18628 2 0.000000 -1 2.500000 56.252000 23.197934 43.906250 18629 2 0.000000 1 2.500000 49.364000 21.872338 47.418750 -18630 2 0.000000 -1.000000 2.500000 49.364000 21.872338 47.418750 +18630 2 0.000000 -1 2.500000 49.364000 21.872338 47.418750 18631 2 0.000000 1 2.500000 51.660000 17.895549 47.418750 18632 2 0.000000 -1 2.500000 51.660000 17.895549 47.418750 18633 2 0.000000 1 2.500000 53.956000 19.221145 50.931250 @@ -18651,7 +18651,7 @@ Atoms 18635 2 0.000000 1 2.500000 56.252000 23.197934 50.931250 18636 2 0.000000 -1 2.500000 56.252000 23.197934 50.931250 18637 2 0.000000 1 2.500000 49.364000 21.872338 54.443750 -18638 2 0.000000 -1.000000 2.500000 49.364000 21.872338 54.443750 +18638 2 0.000000 -1 2.500000 49.364000 21.872338 54.443750 18639 2 0.000000 1 2.500000 51.660000 17.895549 54.443750 18640 2 0.000000 -1 2.500000 51.660000 17.895549 54.443750 18641 2 0.000000 1 2.500000 53.956000 19.221145 57.956250 @@ -18659,7 +18659,7 @@ Atoms 18643 2 0.000000 1 2.500000 56.252000 23.197934 57.956250 18644 2 0.000000 -1 2.500000 56.252000 23.197934 57.956250 18645 2 0.000000 1 2.500000 49.364000 21.872338 61.468750 -18646 2 0.000000 -1.000000 2.500000 49.364000 21.872338 61.468750 +18646 2 0.000000 -1 2.500000 49.364000 21.872338 61.468750 18647 2 0.000000 1 2.500000 51.660000 17.895549 61.468750 18648 2 0.000000 -1 2.500000 51.660000 17.895549 61.468750 18649 2 0.000000 1 2.500000 53.956000 27.174722 1.756250 @@ -18667,7 +18667,7 @@ Atoms 18651 2 0.000000 1 2.500000 56.252000 31.151511 1.756250 18652 2 0.000000 -1 2.500000 56.252000 31.151511 1.756250 18653 2 0.000000 1 2.500000 49.364000 29.825915 5.268750 -18654 2 0.000000 -1.000000 2.500000 49.364000 29.825915 5.268750 +18654 2 0.000000 -1 2.500000 49.364000 29.825915 5.268750 18655 2 0.000000 1 2.500000 51.660000 25.849126 5.268750 18656 2 0.000000 -1 2.500000 51.660000 25.849126 5.268750 18657 2 0.000000 1 2.500000 53.956000 27.174722 8.781250 @@ -18675,7 +18675,7 @@ Atoms 18659 2 0.000000 1 2.500000 56.252000 31.151511 8.781250 18660 2 0.000000 -1 2.500000 56.252000 31.151511 8.781250 18661 2 0.000000 1 2.500000 49.364000 29.825915 12.293750 -18662 2 0.000000 -1.000000 2.500000 49.364000 29.825915 12.293750 +18662 2 0.000000 -1 2.500000 49.364000 29.825915 12.293750 18663 2 0.000000 1 2.500000 51.660000 25.849126 12.293750 18664 2 0.000000 -1 2.500000 51.660000 25.849126 12.293750 18665 2 0.000000 1 2.500000 53.956000 27.174722 15.806250 @@ -18683,7 +18683,7 @@ Atoms 18667 2 0.000000 1 2.500000 56.252000 31.151511 15.806250 18668 2 0.000000 -1 2.500000 56.252000 31.151511 15.806250 18669 2 0.000000 1 2.500000 49.364000 29.825915 19.318750 -18670 2 0.000000 -1.000000 2.500000 49.364000 29.825915 19.318750 +18670 2 0.000000 -1 2.500000 49.364000 29.825915 19.318750 18671 2 0.000000 1 2.500000 51.660000 25.849126 19.318750 18672 2 0.000000 -1 2.500000 51.660000 25.849126 19.318750 18673 2 0.000000 1 2.500000 53.956000 27.174722 22.831250 @@ -18691,7 +18691,7 @@ Atoms 18675 2 0.000000 1 2.500000 56.252000 31.151511 22.831250 18676 2 0.000000 -1 2.500000 56.252000 31.151511 22.831250 18677 2 0.000000 1 2.500000 49.364000 29.825915 26.343750 -18678 2 0.000000 -1.000000 2.500000 49.364000 29.825915 26.343750 +18678 2 0.000000 -1 2.500000 49.364000 29.825915 26.343750 18679 2 0.000000 1 2.500000 51.660000 25.849126 26.343750 18680 2 0.000000 -1 2.500000 51.660000 25.849126 26.343750 18681 2 0.000000 1 2.500000 53.956000 27.174722 29.856250 @@ -18699,7 +18699,7 @@ Atoms 18683 2 0.000000 1 2.500000 56.252000 31.151511 29.856250 18684 2 0.000000 -1 2.500000 56.252000 31.151511 29.856250 18685 2 0.000000 1 2.500000 49.364000 29.825915 33.368750 -18686 2 0.000000 -1.000000 2.500000 49.364000 29.825915 33.368750 +18686 2 0.000000 -1 2.500000 49.364000 29.825915 33.368750 18687 2 0.000000 1 2.500000 51.660000 25.849126 33.368750 18688 2 0.000000 -1 2.500000 51.660000 25.849126 33.368750 18689 2 0.000000 1 2.500000 53.956000 27.174722 36.881250 @@ -18707,7 +18707,7 @@ Atoms 18691 2 0.000000 1 2.500000 56.252000 31.151511 36.881250 18692 2 0.000000 -1 2.500000 56.252000 31.151511 36.881250 18693 2 0.000000 1 2.500000 49.364000 29.825915 40.393750 -18694 2 0.000000 -1.000000 2.500000 49.364000 29.825915 40.393750 +18694 2 0.000000 -1 2.500000 49.364000 29.825915 40.393750 18695 2 0.000000 1 2.500000 51.660000 25.849126 40.393750 18696 2 0.000000 -1 2.500000 51.660000 25.849126 40.393750 18697 2 0.000000 1 2.500000 53.956000 27.174722 43.906250 @@ -18715,7 +18715,7 @@ Atoms 18699 2 0.000000 1 2.500000 56.252000 31.151511 43.906250 18700 2 0.000000 -1 2.500000 56.252000 31.151511 43.906250 18701 2 0.000000 1 2.500000 49.364000 29.825915 47.418750 -18702 2 0.000000 -1.000000 2.500000 49.364000 29.825915 47.418750 +18702 2 0.000000 -1 2.500000 49.364000 29.825915 47.418750 18703 2 0.000000 1 2.500000 51.660000 25.849126 47.418750 18704 2 0.000000 -1 2.500000 51.660000 25.849126 47.418750 18705 2 0.000000 1 2.500000 53.956000 27.174722 50.931250 @@ -18723,7 +18723,7 @@ Atoms 18707 2 0.000000 1 2.500000 56.252000 31.151511 50.931250 18708 2 0.000000 -1 2.500000 56.252000 31.151511 50.931250 18709 2 0.000000 1 2.500000 49.364000 29.825915 54.443750 -18710 2 0.000000 -1.000000 2.500000 49.364000 29.825915 54.443750 +18710 2 0.000000 -1 2.500000 49.364000 29.825915 54.443750 18711 2 0.000000 1 2.500000 51.660000 25.849126 54.443750 18712 2 0.000000 -1 2.500000 51.660000 25.849126 54.443750 18713 2 0.000000 1 2.500000 53.956000 27.174722 57.956250 @@ -18731,7 +18731,7 @@ Atoms 18715 2 0.000000 1 2.500000 56.252000 31.151511 57.956250 18716 2 0.000000 -1 2.500000 56.252000 31.151511 57.956250 18717 2 0.000000 1 2.500000 49.364000 29.825915 61.468750 -18718 2 0.000000 -1.000000 2.500000 49.364000 29.825915 61.468750 +18718 2 0.000000 -1 2.500000 49.364000 29.825915 61.468750 18719 2 0.000000 1 2.500000 51.660000 25.849126 61.468750 18720 2 0.000000 -1 2.500000 51.660000 25.849126 61.468750 18721 2 0.000000 1 2.500000 53.956000 35.128300 1.756250 @@ -18739,7 +18739,7 @@ Atoms 18723 2 0.000000 1 2.500000 56.252000 39.105088 1.756250 18724 2 0.000000 -1 2.500000 56.252000 39.105088 1.756250 18725 2 0.000000 1 2.500000 49.364000 37.779492 5.268750 -18726 2 0.000000 -1.000000 2.500000 49.364000 37.779492 5.268750 +18726 2 0.000000 -1 2.500000 49.364000 37.779492 5.268750 18727 2 0.000000 1 2.500000 51.660000 33.802704 5.268750 18728 2 0.000000 -1 2.500000 51.660000 33.802704 5.268750 18729 2 0.000000 1 2.500000 53.956000 35.128300 8.781250 @@ -18747,7 +18747,7 @@ Atoms 18731 2 0.000000 1 2.500000 56.252000 39.105088 8.781250 18732 2 0.000000 -1 2.500000 56.252000 39.105088 8.781250 18733 2 0.000000 1 2.500000 49.364000 37.779492 12.293750 -18734 2 0.000000 -1.000000 2.500000 49.364000 37.779492 12.293750 +18734 2 0.000000 -1 2.500000 49.364000 37.779492 12.293750 18735 2 0.000000 1 2.500000 51.660000 33.802704 12.293750 18736 2 0.000000 -1 2.500000 51.660000 33.802704 12.293750 18737 2 0.000000 1 2.500000 53.956000 35.128300 15.806250 @@ -18755,7 +18755,7 @@ Atoms 18739 2 0.000000 1 2.500000 56.252000 39.105088 15.806250 18740 2 0.000000 -1 2.500000 56.252000 39.105088 15.806250 18741 2 0.000000 1 2.500000 49.364000 37.779492 19.318750 -18742 2 0.000000 -1.000000 2.500000 49.364000 37.779492 19.318750 +18742 2 0.000000 -1 2.500000 49.364000 37.779492 19.318750 18743 2 0.000000 1 2.500000 51.660000 33.802704 19.318750 18744 2 0.000000 -1 2.500000 51.660000 33.802704 19.318750 18745 2 0.000000 1 2.500000 53.956000 35.128300 22.831250 @@ -18763,7 +18763,7 @@ Atoms 18747 2 0.000000 1 2.500000 56.252000 39.105088 22.831250 18748 2 0.000000 -1 2.500000 56.252000 39.105088 22.831250 18749 2 0.000000 1 2.500000 49.364000 37.779492 26.343750 -18750 2 0.000000 -1.000000 2.500000 49.364000 37.779492 26.343750 +18750 2 0.000000 -1 2.500000 49.364000 37.779492 26.343750 18751 2 0.000000 1 2.500000 51.660000 33.802704 26.343750 18752 2 0.000000 -1 2.500000 51.660000 33.802704 26.343750 18753 2 0.000000 1 2.500000 53.956000 35.128300 29.856250 @@ -18771,7 +18771,7 @@ Atoms 18755 2 0.000000 1 2.500000 56.252000 39.105088 29.856250 18756 2 0.000000 -1 2.500000 56.252000 39.105088 29.856250 18757 2 0.000000 1 2.500000 49.364000 37.779492 33.368750 -18758 2 0.000000 -1.000000 2.500000 49.364000 37.779492 33.368750 +18758 2 0.000000 -1 2.500000 49.364000 37.779492 33.368750 18759 2 0.000000 1 2.500000 51.660000 33.802704 33.368750 18760 2 0.000000 -1 2.500000 51.660000 33.802704 33.368750 18761 2 0.000000 1 2.500000 53.956000 35.128300 36.881250 @@ -18779,7 +18779,7 @@ Atoms 18763 2 0.000000 1 2.500000 56.252000 39.105088 36.881250 18764 2 0.000000 -1 2.500000 56.252000 39.105088 36.881250 18765 2 0.000000 1 2.500000 49.364000 37.779492 40.393750 -18766 2 0.000000 -1.000000 2.500000 49.364000 37.779492 40.393750 +18766 2 0.000000 -1 2.500000 49.364000 37.779492 40.393750 18767 2 0.000000 1 2.500000 51.660000 33.802704 40.393750 18768 2 0.000000 -1 2.500000 51.660000 33.802704 40.393750 18769 2 0.000000 1 2.500000 53.956000 35.128300 43.906250 @@ -18787,7 +18787,7 @@ Atoms 18771 2 0.000000 1 2.500000 56.252000 39.105088 43.906250 18772 2 0.000000 -1 2.500000 56.252000 39.105088 43.906250 18773 2 0.000000 1 2.500000 49.364000 37.779492 47.418750 -18774 2 0.000000 -1.000000 2.500000 49.364000 37.779492 47.418750 +18774 2 0.000000 -1 2.500000 49.364000 37.779492 47.418750 18775 2 0.000000 1 2.500000 51.660000 33.802704 47.418750 18776 2 0.000000 -1 2.500000 51.660000 33.802704 47.418750 18777 2 0.000000 1 2.500000 53.956000 35.128300 50.931250 @@ -18795,7 +18795,7 @@ Atoms 18779 2 0.000000 1 2.500000 56.252000 39.105088 50.931250 18780 2 0.000000 -1 2.500000 56.252000 39.105088 50.931250 18781 2 0.000000 1 2.500000 49.364000 37.779492 54.443750 -18782 2 0.000000 -1.000000 2.500000 49.364000 37.779492 54.443750 +18782 2 0.000000 -1 2.500000 49.364000 37.779492 54.443750 18783 2 0.000000 1 2.500000 51.660000 33.802704 54.443750 18784 2 0.000000 -1 2.500000 51.660000 33.802704 54.443750 18785 2 0.000000 1 2.500000 53.956000 35.128300 57.956250 @@ -18803,7 +18803,7 @@ Atoms 18787 2 0.000000 1 2.500000 56.252000 39.105088 57.956250 18788 2 0.000000 -1 2.500000 56.252000 39.105088 57.956250 18789 2 0.000000 1 2.500000 49.364000 37.779492 61.468750 -18790 2 0.000000 -1.000000 2.500000 49.364000 37.779492 61.468750 +18790 2 0.000000 -1 2.500000 49.364000 37.779492 61.468750 18791 2 0.000000 1 2.500000 51.660000 33.802704 61.468750 18792 2 0.000000 -1 2.500000 51.660000 33.802704 61.468750 18793 2 0.000000 1 2.500000 53.956000 43.081877 1.756250 @@ -18811,7 +18811,7 @@ Atoms 18795 2 0.000000 1 2.500000 56.252000 47.058666 1.756250 18796 2 0.000000 -1 2.500000 56.252000 47.058666 1.756250 18797 2 0.000000 1 2.500000 49.364000 45.733070 5.268750 -18798 2 0.000000 -1.000000 2.500000 49.364000 45.733070 5.268750 +18798 2 0.000000 -1 2.500000 49.364000 45.733070 5.268750 18799 2 0.000000 1 2.500000 51.660000 41.756281 5.268750 18800 2 0.000000 -1 2.500000 51.660000 41.756281 5.268750 18801 2 0.000000 1 2.500000 53.956000 43.081877 8.781250 @@ -18819,7 +18819,7 @@ Atoms 18803 2 0.000000 1 2.500000 56.252000 47.058666 8.781250 18804 2 0.000000 -1 2.500000 56.252000 47.058666 8.781250 18805 2 0.000000 1 2.500000 49.364000 45.733070 12.293750 -18806 2 0.000000 -1.000000 2.500000 49.364000 45.733070 12.293750 +18806 2 0.000000 -1 2.500000 49.364000 45.733070 12.293750 18807 2 0.000000 1 2.500000 51.660000 41.756281 12.293750 18808 2 0.000000 -1 2.500000 51.660000 41.756281 12.293750 18809 2 0.000000 1 2.500000 53.956000 43.081877 15.806250 @@ -18827,7 +18827,7 @@ Atoms 18811 2 0.000000 1 2.500000 56.252000 47.058666 15.806250 18812 2 0.000000 -1 2.500000 56.252000 47.058666 15.806250 18813 2 0.000000 1 2.500000 49.364000 45.733070 19.318750 -18814 2 0.000000 -1.000000 2.500000 49.364000 45.733070 19.318750 +18814 2 0.000000 -1 2.500000 49.364000 45.733070 19.318750 18815 2 0.000000 1 2.500000 51.660000 41.756281 19.318750 18816 2 0.000000 -1 2.500000 51.660000 41.756281 19.318750 18817 2 0.000000 1 2.500000 53.956000 43.081877 22.831250 @@ -18835,7 +18835,7 @@ Atoms 18819 2 0.000000 1 2.500000 56.252000 47.058666 22.831250 18820 2 0.000000 -1 2.500000 56.252000 47.058666 22.831250 18821 2 0.000000 1 2.500000 49.364000 45.733070 26.343750 -18822 2 0.000000 -1.000000 2.500000 49.364000 45.733070 26.343750 +18822 2 0.000000 -1 2.500000 49.364000 45.733070 26.343750 18823 2 0.000000 1 2.500000 51.660000 41.756281 26.343750 18824 2 0.000000 -1 2.500000 51.660000 41.756281 26.343750 18825 2 0.000000 1 2.500000 53.956000 43.081877 29.856250 @@ -18843,7 +18843,7 @@ Atoms 18827 2 0.000000 1 2.500000 56.252000 47.058666 29.856250 18828 2 0.000000 -1 2.500000 56.252000 47.058666 29.856250 18829 2 0.000000 1 2.500000 49.364000 45.733070 33.368750 -18830 2 0.000000 -1.000000 2.500000 49.364000 45.733070 33.368750 +18830 2 0.000000 -1 2.500000 49.364000 45.733070 33.368750 18831 2 0.000000 1 2.500000 51.660000 41.756281 33.368750 18832 2 0.000000 -1 2.500000 51.660000 41.756281 33.368750 18833 2 0.000000 1 2.500000 53.956000 43.081877 36.881250 @@ -18851,7 +18851,7 @@ Atoms 18835 2 0.000000 1 2.500000 56.252000 47.058666 36.881250 18836 2 0.000000 -1 2.500000 56.252000 47.058666 36.881250 18837 2 0.000000 1 2.500000 49.364000 45.733070 40.393750 -18838 2 0.000000 -1.000000 2.500000 49.364000 45.733070 40.393750 +18838 2 0.000000 -1 2.500000 49.364000 45.733070 40.393750 18839 2 0.000000 1 2.500000 51.660000 41.756281 40.393750 18840 2 0.000000 -1 2.500000 51.660000 41.756281 40.393750 18841 2 0.000000 1 2.500000 53.956000 43.081877 43.906250 @@ -18859,7 +18859,7 @@ Atoms 18843 2 0.000000 1 2.500000 56.252000 47.058666 43.906250 18844 2 0.000000 -1 2.500000 56.252000 47.058666 43.906250 18845 2 0.000000 1 2.500000 49.364000 45.733070 47.418750 -18846 2 0.000000 -1.000000 2.500000 49.364000 45.733070 47.418750 +18846 2 0.000000 -1 2.500000 49.364000 45.733070 47.418750 18847 2 0.000000 1 2.500000 51.660000 41.756281 47.418750 18848 2 0.000000 -1 2.500000 51.660000 41.756281 47.418750 18849 2 0.000000 1 2.500000 53.956000 43.081877 50.931250 @@ -18867,7 +18867,7 @@ Atoms 18851 2 0.000000 1 2.500000 56.252000 47.058666 50.931250 18852 2 0.000000 -1 2.500000 56.252000 47.058666 50.931250 18853 2 0.000000 1 2.500000 49.364000 45.733070 54.443750 -18854 2 0.000000 -1.000000 2.500000 49.364000 45.733070 54.443750 +18854 2 0.000000 -1 2.500000 49.364000 45.733070 54.443750 18855 2 0.000000 1 2.500000 51.660000 41.756281 54.443750 18856 2 0.000000 -1 2.500000 51.660000 41.756281 54.443750 18857 2 0.000000 1 2.500000 53.956000 43.081877 57.956250 @@ -18875,7 +18875,7 @@ Atoms 18859 2 0.000000 1 2.500000 56.252000 47.058666 57.956250 18860 2 0.000000 -1 2.500000 56.252000 47.058666 57.956250 18861 2 0.000000 1 2.500000 49.364000 45.733070 61.468750 -18862 2 0.000000 -1.000000 2.500000 49.364000 45.733070 61.468750 +18862 2 0.000000 -1 2.500000 49.364000 45.733070 61.468750 18863 2 0.000000 1 2.500000 51.660000 41.756281 61.468750 18864 2 0.000000 -1 2.500000 51.660000 41.756281 61.468750 18865 2 0.000000 1 2.500000 53.956000 51.035454 1.756250 @@ -18883,7 +18883,7 @@ Atoms 18867 2 0.000000 1 2.500000 56.252000 55.012243 1.756250 18868 2 0.000000 -1 2.500000 56.252000 55.012243 1.756250 18869 2 0.000000 1 2.500000 49.364000 53.686647 5.268750 -18870 2 0.000000 -1.000000 2.500000 49.364000 53.686647 5.268750 +18870 2 0.000000 -1 2.500000 49.364000 53.686647 5.268750 18871 2 0.000000 1 2.500000 51.660000 49.709858 5.268750 18872 2 0.000000 -1 2.500000 51.660000 49.709858 5.268750 18873 2 0.000000 1 2.500000 53.956000 51.035454 8.781250 @@ -18891,7 +18891,7 @@ Atoms 18875 2 0.000000 1 2.500000 56.252000 55.012243 8.781250 18876 2 0.000000 -1 2.500000 56.252000 55.012243 8.781250 18877 2 0.000000 1 2.500000 49.364000 53.686647 12.293750 -18878 2 0.000000 -1.000000 2.500000 49.364000 53.686647 12.293750 +18878 2 0.000000 -1 2.500000 49.364000 53.686647 12.293750 18879 2 0.000000 1 2.500000 51.660000 49.709858 12.293750 18880 2 0.000000 -1 2.500000 51.660000 49.709858 12.293750 18881 2 0.000000 1 2.500000 53.956000 51.035454 15.806250 @@ -18899,7 +18899,7 @@ Atoms 18883 2 0.000000 1 2.500000 56.252000 55.012243 15.806250 18884 2 0.000000 -1 2.500000 56.252000 55.012243 15.806250 18885 2 0.000000 1 2.500000 49.364000 53.686647 19.318750 -18886 2 0.000000 -1.000000 2.500000 49.364000 53.686647 19.318750 +18886 2 0.000000 -1 2.500000 49.364000 53.686647 19.318750 18887 2 0.000000 1 2.500000 51.660000 49.709858 19.318750 18888 2 0.000000 -1 2.500000 51.660000 49.709858 19.318750 18889 2 0.000000 1 2.500000 53.956000 51.035454 22.831250 @@ -18907,7 +18907,7 @@ Atoms 18891 2 0.000000 1 2.500000 56.252000 55.012243 22.831250 18892 2 0.000000 -1 2.500000 56.252000 55.012243 22.831250 18893 2 0.000000 1 2.500000 49.364000 53.686647 26.343750 -18894 2 0.000000 -1.000000 2.500000 49.364000 53.686647 26.343750 +18894 2 0.000000 -1 2.500000 49.364000 53.686647 26.343750 18895 2 0.000000 1 2.500000 51.660000 49.709858 26.343750 18896 2 0.000000 -1 2.500000 51.660000 49.709858 26.343750 18897 2 0.000000 1 2.500000 53.956000 51.035454 29.856250 @@ -18915,7 +18915,7 @@ Atoms 18899 2 0.000000 1 2.500000 56.252000 55.012243 29.856250 18900 2 0.000000 -1 2.500000 56.252000 55.012243 29.856250 18901 2 0.000000 1 2.500000 49.364000 53.686647 33.368750 -18902 2 0.000000 -1.000000 2.500000 49.364000 53.686647 33.368750 +18902 2 0.000000 -1 2.500000 49.364000 53.686647 33.368750 18903 2 0.000000 1 2.500000 51.660000 49.709858 33.368750 18904 2 0.000000 -1 2.500000 51.660000 49.709858 33.368750 18905 2 0.000000 1 2.500000 53.956000 51.035454 36.881250 @@ -18923,7 +18923,7 @@ Atoms 18907 2 0.000000 1 2.500000 56.252000 55.012243 36.881250 18908 2 0.000000 -1 2.500000 56.252000 55.012243 36.881250 18909 2 0.000000 1 2.500000 49.364000 53.686647 40.393750 -18910 2 0.000000 -1.000000 2.500000 49.364000 53.686647 40.393750 +18910 2 0.000000 -1 2.500000 49.364000 53.686647 40.393750 18911 2 0.000000 1 2.500000 51.660000 49.709858 40.393750 18912 2 0.000000 -1 2.500000 51.660000 49.709858 40.393750 18913 2 0.000000 1 2.500000 53.956000 51.035454 43.906250 @@ -18931,7 +18931,7 @@ Atoms 18915 2 0.000000 1 2.500000 56.252000 55.012243 43.906250 18916 2 0.000000 -1 2.500000 56.252000 55.012243 43.906250 18917 2 0.000000 1 2.500000 49.364000 53.686647 47.418750 -18918 2 0.000000 -1.000000 2.500000 49.364000 53.686647 47.418750 +18918 2 0.000000 -1 2.500000 49.364000 53.686647 47.418750 18919 2 0.000000 1 2.500000 51.660000 49.709858 47.418750 18920 2 0.000000 -1 2.500000 51.660000 49.709858 47.418750 18921 2 0.000000 1 2.500000 53.956000 51.035454 50.931250 @@ -18939,7 +18939,7 @@ Atoms 18923 2 0.000000 1 2.500000 56.252000 55.012243 50.931250 18924 2 0.000000 -1 2.500000 56.252000 55.012243 50.931250 18925 2 0.000000 1 2.500000 49.364000 53.686647 54.443750 -18926 2 0.000000 -1.000000 2.500000 49.364000 53.686647 54.443750 +18926 2 0.000000 -1 2.500000 49.364000 53.686647 54.443750 18927 2 0.000000 1 2.500000 51.660000 49.709858 54.443750 18928 2 0.000000 -1 2.500000 51.660000 49.709858 54.443750 18929 2 0.000000 1 2.500000 53.956000 51.035454 57.956250 @@ -18947,7 +18947,7 @@ Atoms 18931 2 0.000000 1 2.500000 56.252000 55.012243 57.956250 18932 2 0.000000 -1 2.500000 56.252000 55.012243 57.956250 18933 2 0.000000 1 2.500000 49.364000 53.686647 61.468750 -18934 2 0.000000 -1.000000 2.500000 49.364000 53.686647 61.468750 +18934 2 0.000000 -1 2.500000 49.364000 53.686647 61.468750 18935 2 0.000000 1 2.500000 51.660000 49.709858 61.468750 18936 2 0.000000 -1 2.500000 51.660000 49.709858 61.468750 18937 2 0.000000 1 2.500000 53.956000 58.989032 1.756250 @@ -18955,7 +18955,7 @@ Atoms 18939 2 0.000000 1 2.500000 56.252000 62.965820 1.756250 18940 2 0.000000 -1 2.500000 56.252000 62.965820 1.756250 18941 2 0.000000 1 2.500000 49.364000 61.640224 5.268750 -18942 2 0.000000 -1.000000 2.500000 49.364000 61.640224 5.268750 +18942 2 0.000000 -1 2.500000 49.364000 61.640224 5.268750 18943 2 0.000000 1 2.500000 51.660000 57.663435 5.268750 18944 2 0.000000 -1 2.500000 51.660000 57.663435 5.268750 18945 2 0.000000 1 2.500000 53.956000 58.989032 8.781250 @@ -18963,7 +18963,7 @@ Atoms 18947 2 0.000000 1 2.500000 56.252000 62.965820 8.781250 18948 2 0.000000 -1 2.500000 56.252000 62.965820 8.781250 18949 2 0.000000 1 2.500000 49.364000 61.640224 12.293750 -18950 2 0.000000 -1.000000 2.500000 49.364000 61.640224 12.293750 +18950 2 0.000000 -1 2.500000 49.364000 61.640224 12.293750 18951 2 0.000000 1 2.500000 51.660000 57.663435 12.293750 18952 2 0.000000 -1 2.500000 51.660000 57.663435 12.293750 18953 2 0.000000 1 2.500000 53.956000 58.989032 15.806250 @@ -18971,7 +18971,7 @@ Atoms 18955 2 0.000000 1 2.500000 56.252000 62.965820 15.806250 18956 2 0.000000 -1 2.500000 56.252000 62.965820 15.806250 18957 2 0.000000 1 2.500000 49.364000 61.640224 19.318750 -18958 2 0.000000 -1.000000 2.500000 49.364000 61.640224 19.318750 +18958 2 0.000000 -1 2.500000 49.364000 61.640224 19.318750 18959 2 0.000000 1 2.500000 51.660000 57.663435 19.318750 18960 2 0.000000 -1 2.500000 51.660000 57.663435 19.318750 18961 2 0.000000 1 2.500000 53.956000 58.989032 22.831250 @@ -18979,7 +18979,7 @@ Atoms 18963 2 0.000000 1 2.500000 56.252000 62.965820 22.831250 18964 2 0.000000 -1 2.500000 56.252000 62.965820 22.831250 18965 2 0.000000 1 2.500000 49.364000 61.640224 26.343750 -18966 2 0.000000 -1.000000 2.500000 49.364000 61.640224 26.343750 +18966 2 0.000000 -1 2.500000 49.364000 61.640224 26.343750 18967 2 0.000000 1 2.500000 51.660000 57.663435 26.343750 18968 2 0.000000 -1 2.500000 51.660000 57.663435 26.343750 18969 2 0.000000 1 2.500000 53.956000 58.989032 29.856250 @@ -18987,7 +18987,7 @@ Atoms 18971 2 0.000000 1 2.500000 56.252000 62.965820 29.856250 18972 2 0.000000 -1 2.500000 56.252000 62.965820 29.856250 18973 2 0.000000 1 2.500000 49.364000 61.640224 33.368750 -18974 2 0.000000 -1.000000 2.500000 49.364000 61.640224 33.368750 +18974 2 0.000000 -1 2.500000 49.364000 61.640224 33.368750 18975 2 0.000000 1 2.500000 51.660000 57.663435 33.368750 18976 2 0.000000 -1 2.500000 51.660000 57.663435 33.368750 18977 2 0.000000 1 2.500000 53.956000 58.989032 36.881250 @@ -18995,7 +18995,7 @@ Atoms 18979 2 0.000000 1 2.500000 56.252000 62.965820 36.881250 18980 2 0.000000 -1 2.500000 56.252000 62.965820 36.881250 18981 2 0.000000 1 2.500000 49.364000 61.640224 40.393750 -18982 2 0.000000 -1.000000 2.500000 49.364000 61.640224 40.393750 +18982 2 0.000000 -1 2.500000 49.364000 61.640224 40.393750 18983 2 0.000000 1 2.500000 51.660000 57.663435 40.393750 18984 2 0.000000 -1 2.500000 51.660000 57.663435 40.393750 18985 2 0.000000 1 2.500000 53.956000 58.989032 43.906250 @@ -19003,7 +19003,7 @@ Atoms 18987 2 0.000000 1 2.500000 56.252000 62.965820 43.906250 18988 2 0.000000 -1 2.500000 56.252000 62.965820 43.906250 18989 2 0.000000 1 2.500000 49.364000 61.640224 47.418750 -18990 2 0.000000 -1.000000 2.500000 49.364000 61.640224 47.418750 +18990 2 0.000000 -1 2.500000 49.364000 61.640224 47.418750 18991 2 0.000000 1 2.500000 51.660000 57.663435 47.418750 18992 2 0.000000 -1 2.500000 51.660000 57.663435 47.418750 18993 2 0.000000 1 2.500000 53.956000 58.989032 50.931250 @@ -19011,7 +19011,7 @@ Atoms 18995 2 0.000000 1 2.500000 56.252000 62.965820 50.931250 18996 2 0.000000 -1 2.500000 56.252000 62.965820 50.931250 18997 2 0.000000 1 2.500000 49.364000 61.640224 54.443750 -18998 2 0.000000 -1.000000 2.500000 49.364000 61.640224 54.443750 +18998 2 0.000000 -1 2.500000 49.364000 61.640224 54.443750 18999 2 0.000000 1 2.500000 51.660000 57.663435 54.443750 19000 2 0.000000 -1 2.500000 51.660000 57.663435 54.443750 19001 2 0.000000 1 2.500000 53.956000 58.989032 57.956250 @@ -19019,7 +19019,7 @@ Atoms 19003 2 0.000000 1 2.500000 56.252000 62.965820 57.956250 19004 2 0.000000 -1 2.500000 56.252000 62.965820 57.956250 19005 2 0.000000 1 2.500000 49.364000 61.640224 61.468750 -19006 2 0.000000 -1.000000 2.500000 49.364000 61.640224 61.468750 +19006 2 0.000000 -1 2.500000 49.364000 61.640224 61.468750 19007 2 0.000000 1 2.500000 51.660000 57.663435 61.468750 19008 2 0.000000 -1 2.500000 51.660000 57.663435 61.468750 19009 2 0.000000 1 2.500000 58.548000 3.313991 1.756250 @@ -19027,7 +19027,7 @@ Atoms 19011 2 0.000000 1 2.500000 60.844000 7.290779 1.756250 19012 2 0.000000 -1 2.500000 60.844000 7.290779 1.756250 19013 2 0.000000 1 2.500000 53.956000 5.965183 5.268750 -19014 2 0.000000 -1.000000 2.500000 53.956000 5.965183 5.268750 +19014 2 0.000000 -1 2.500000 53.956000 5.965183 5.268750 19015 2 0.000000 1 2.500000 56.252000 1.988394 5.268750 19016 2 0.000000 -1 2.500000 56.252000 1.988394 5.268750 19017 2 0.000000 1 2.500000 58.548000 3.313991 8.781250 @@ -19035,7 +19035,7 @@ Atoms 19019 2 0.000000 1 2.500000 60.844000 7.290779 8.781250 19020 2 0.000000 -1 2.500000 60.844000 7.290779 8.781250 19021 2 0.000000 1 2.500000 53.956000 5.965183 12.293750 -19022 2 0.000000 -1.000000 2.500000 53.956000 5.965183 12.293750 +19022 2 0.000000 -1 2.500000 53.956000 5.965183 12.293750 19023 2 0.000000 1 2.500000 56.252000 1.988394 12.293750 19024 2 0.000000 -1 2.500000 56.252000 1.988394 12.293750 19025 2 0.000000 1 2.500000 58.548000 3.313991 15.806250 @@ -19043,7 +19043,7 @@ Atoms 19027 2 0.000000 1 2.500000 60.844000 7.290779 15.806250 19028 2 0.000000 -1 2.500000 60.844000 7.290779 15.806250 19029 2 0.000000 1 2.500000 53.956000 5.965183 19.318750 -19030 2 0.000000 -1.000000 2.500000 53.956000 5.965183 19.318750 +19030 2 0.000000 -1 2.500000 53.956000 5.965183 19.318750 19031 2 0.000000 1 2.500000 56.252000 1.988394 19.318750 19032 2 0.000000 -1 2.500000 56.252000 1.988394 19.318750 19033 2 0.000000 1 2.500000 58.548000 3.313991 22.831250 @@ -19051,7 +19051,7 @@ Atoms 19035 2 0.000000 1 2.500000 60.844000 7.290779 22.831250 19036 2 0.000000 -1 2.500000 60.844000 7.290779 22.831250 19037 2 0.000000 1 2.500000 53.956000 5.965183 26.343750 -19038 2 0.000000 -1.000000 2.500000 53.956000 5.965183 26.343750 +19038 2 0.000000 -1 2.500000 53.956000 5.965183 26.343750 19039 2 0.000000 1 2.500000 56.252000 1.988394 26.343750 19040 2 0.000000 -1 2.500000 56.252000 1.988394 26.343750 19041 2 0.000000 1 2.500000 58.548000 3.313991 29.856250 @@ -19059,7 +19059,7 @@ Atoms 19043 2 0.000000 1 2.500000 60.844000 7.290779 29.856250 19044 2 0.000000 -1 2.500000 60.844000 7.290779 29.856250 19045 2 0.000000 1 2.500000 53.956000 5.965183 33.368750 -19046 2 0.000000 -1.000000 2.500000 53.956000 5.965183 33.368750 +19046 2 0.000000 -1 2.500000 53.956000 5.965183 33.368750 19047 2 0.000000 1 2.500000 56.252000 1.988394 33.368750 19048 2 0.000000 -1 2.500000 56.252000 1.988394 33.368750 19049 2 0.000000 1 2.500000 58.548000 3.313991 36.881250 @@ -19067,7 +19067,7 @@ Atoms 19051 2 0.000000 1 2.500000 60.844000 7.290779 36.881250 19052 2 0.000000 -1 2.500000 60.844000 7.290779 36.881250 19053 2 0.000000 1 2.500000 53.956000 5.965183 40.393750 -19054 2 0.000000 -1.000000 2.500000 53.956000 5.965183 40.393750 +19054 2 0.000000 -1 2.500000 53.956000 5.965183 40.393750 19055 2 0.000000 1 2.500000 56.252000 1.988394 40.393750 19056 2 0.000000 -1 2.500000 56.252000 1.988394 40.393750 19057 2 0.000000 1 2.500000 58.548000 3.313991 43.906250 @@ -19075,7 +19075,7 @@ Atoms 19059 2 0.000000 1 2.500000 60.844000 7.290779 43.906250 19060 2 0.000000 -1 2.500000 60.844000 7.290779 43.906250 19061 2 0.000000 1 2.500000 53.956000 5.965183 47.418750 -19062 2 0.000000 -1.000000 2.500000 53.956000 5.965183 47.418750 +19062 2 0.000000 -1 2.500000 53.956000 5.965183 47.418750 19063 2 0.000000 1 2.500000 56.252000 1.988394 47.418750 19064 2 0.000000 -1 2.500000 56.252000 1.988394 47.418750 19065 2 0.000000 1 2.500000 58.548000 3.313991 50.931250 @@ -19083,7 +19083,7 @@ Atoms 19067 2 0.000000 1 2.500000 60.844000 7.290779 50.931250 19068 2 0.000000 -1 2.500000 60.844000 7.290779 50.931250 19069 2 0.000000 1 2.500000 53.956000 5.965183 54.443750 -19070 2 0.000000 -1.000000 2.500000 53.956000 5.965183 54.443750 +19070 2 0.000000 -1 2.500000 53.956000 5.965183 54.443750 19071 2 0.000000 1 2.500000 56.252000 1.988394 54.443750 19072 2 0.000000 -1 2.500000 56.252000 1.988394 54.443750 19073 2 0.000000 1 2.500000 58.548000 3.313991 57.956250 @@ -19091,7 +19091,7 @@ Atoms 19075 2 0.000000 1 2.500000 60.844000 7.290779 57.956250 19076 2 0.000000 -1 2.500000 60.844000 7.290779 57.956250 19077 2 0.000000 1 2.500000 53.956000 5.965183 61.468750 -19078 2 0.000000 -1.000000 2.500000 53.956000 5.965183 61.468750 +19078 2 0.000000 -1 2.500000 53.956000 5.965183 61.468750 19079 2 0.000000 1 2.500000 56.252000 1.988394 61.468750 19080 2 0.000000 -1 2.500000 56.252000 1.988394 61.468750 19081 2 0.000000 1 2.500000 58.548000 11.267568 1.756250 @@ -19099,7 +19099,7 @@ Atoms 19083 2 0.000000 1 2.500000 60.844000 15.244357 1.756250 19084 2 0.000000 -1 2.500000 60.844000 15.244357 1.756250 19085 2 0.000000 1 2.500000 53.956000 13.918760 5.268750 -19086 2 0.000000 -1.000000 2.500000 53.956000 13.918760 5.268750 +19086 2 0.000000 -1 2.500000 53.956000 13.918760 5.268750 19087 2 0.000000 1 2.500000 56.252000 9.941972 5.268750 19088 2 0.000000 -1 2.500000 56.252000 9.941972 5.268750 19089 2 0.000000 1 2.500000 58.548000 11.267568 8.781250 @@ -19107,7 +19107,7 @@ Atoms 19091 2 0.000000 1 2.500000 60.844000 15.244357 8.781250 19092 2 0.000000 -1 2.500000 60.844000 15.244357 8.781250 19093 2 0.000000 1 2.500000 53.956000 13.918760 12.293750 -19094 2 0.000000 -1.000000 2.500000 53.956000 13.918760 12.293750 +19094 2 0.000000 -1 2.500000 53.956000 13.918760 12.293750 19095 2 0.000000 1 2.500000 56.252000 9.941972 12.293750 19096 2 0.000000 -1 2.500000 56.252000 9.941972 12.293750 19097 2 0.000000 1 2.500000 58.548000 11.267568 15.806250 @@ -19115,7 +19115,7 @@ Atoms 19099 2 0.000000 1 2.500000 60.844000 15.244357 15.806250 19100 2 0.000000 -1 2.500000 60.844000 15.244357 15.806250 19101 2 0.000000 1 2.500000 53.956000 13.918760 19.318750 -19102 2 0.000000 -1.000000 2.500000 53.956000 13.918760 19.318750 +19102 2 0.000000 -1 2.500000 53.956000 13.918760 19.318750 19103 2 0.000000 1 2.500000 56.252000 9.941972 19.318750 19104 2 0.000000 -1 2.500000 56.252000 9.941972 19.318750 19105 2 0.000000 1 2.500000 58.548000 11.267568 22.831250 @@ -19123,7 +19123,7 @@ Atoms 19107 2 0.000000 1 2.500000 60.844000 15.244357 22.831250 19108 2 0.000000 -1 2.500000 60.844000 15.244357 22.831250 19109 2 0.000000 1 2.500000 53.956000 13.918760 26.343750 -19110 2 0.000000 -1.000000 2.500000 53.956000 13.918760 26.343750 +19110 2 0.000000 -1 2.500000 53.956000 13.918760 26.343750 19111 2 0.000000 1 2.500000 56.252000 9.941972 26.343750 19112 2 0.000000 -1 2.500000 56.252000 9.941972 26.343750 19113 2 0.000000 1 2.500000 58.548000 11.267568 29.856250 @@ -19131,7 +19131,7 @@ Atoms 19115 2 0.000000 1 2.500000 60.844000 15.244357 29.856250 19116 2 0.000000 -1 2.500000 60.844000 15.244357 29.856250 19117 2 0.000000 1 2.500000 53.956000 13.918760 33.368750 -19118 2 0.000000 -1.000000 2.500000 53.956000 13.918760 33.368750 +19118 2 0.000000 -1 2.500000 53.956000 13.918760 33.368750 19119 2 0.000000 1 2.500000 56.252000 9.941972 33.368750 19120 2 0.000000 -1 2.500000 56.252000 9.941972 33.368750 19121 2 0.000000 1 2.500000 58.548000 11.267568 36.881250 @@ -19139,7 +19139,7 @@ Atoms 19123 2 0.000000 1 2.500000 60.844000 15.244357 36.881250 19124 2 0.000000 -1 2.500000 60.844000 15.244357 36.881250 19125 2 0.000000 1 2.500000 53.956000 13.918760 40.393750 -19126 2 0.000000 -1.000000 2.500000 53.956000 13.918760 40.393750 +19126 2 0.000000 -1 2.500000 53.956000 13.918760 40.393750 19127 2 0.000000 1 2.500000 56.252000 9.941972 40.393750 19128 2 0.000000 -1 2.500000 56.252000 9.941972 40.393750 19129 2 0.000000 1 2.500000 58.548000 11.267568 43.906250 @@ -19147,7 +19147,7 @@ Atoms 19131 2 0.000000 1 2.500000 60.844000 15.244357 43.906250 19132 2 0.000000 -1 2.500000 60.844000 15.244357 43.906250 19133 2 0.000000 1 2.500000 53.956000 13.918760 47.418750 -19134 2 0.000000 -1.000000 2.500000 53.956000 13.918760 47.418750 +19134 2 0.000000 -1 2.500000 53.956000 13.918760 47.418750 19135 2 0.000000 1 2.500000 56.252000 9.941972 47.418750 19136 2 0.000000 -1 2.500000 56.252000 9.941972 47.418750 19137 2 0.000000 1 2.500000 58.548000 11.267568 50.931250 @@ -19155,7 +19155,7 @@ Atoms 19139 2 0.000000 1 2.500000 60.844000 15.244357 50.931250 19140 2 0.000000 -1 2.500000 60.844000 15.244357 50.931250 19141 2 0.000000 1 2.500000 53.956000 13.918760 54.443750 -19142 2 0.000000 -1.000000 2.500000 53.956000 13.918760 54.443750 +19142 2 0.000000 -1 2.500000 53.956000 13.918760 54.443750 19143 2 0.000000 1 2.500000 56.252000 9.941972 54.443750 19144 2 0.000000 -1 2.500000 56.252000 9.941972 54.443750 19145 2 0.000000 1 2.500000 58.548000 11.267568 57.956250 @@ -19163,7 +19163,7 @@ Atoms 19147 2 0.000000 1 2.500000 60.844000 15.244357 57.956250 19148 2 0.000000 -1 2.500000 60.844000 15.244357 57.956250 19149 2 0.000000 1 2.500000 53.956000 13.918760 61.468750 -19150 2 0.000000 -1.000000 2.500000 53.956000 13.918760 61.468750 +19150 2 0.000000 -1 2.500000 53.956000 13.918760 61.468750 19151 2 0.000000 1 2.500000 56.252000 9.941972 61.468750 19152 2 0.000000 -1 2.500000 56.252000 9.941972 61.468750 19153 2 0.000000 1 2.500000 58.548000 19.221145 1.756250 @@ -19171,7 +19171,7 @@ Atoms 19155 2 0.000000 1 2.500000 60.844000 23.197934 1.756250 19156 2 0.000000 -1 2.500000 60.844000 23.197934 1.756250 19157 2 0.000000 1 2.500000 53.956000 21.872338 5.268750 -19158 2 0.000000 -1.000000 2.500000 53.956000 21.872338 5.268750 +19158 2 0.000000 -1 2.500000 53.956000 21.872338 5.268750 19159 2 0.000000 1 2.500000 56.252000 17.895549 5.268750 19160 2 0.000000 -1 2.500000 56.252000 17.895549 5.268750 19161 2 0.000000 1 2.500000 58.548000 19.221145 8.781250 @@ -19179,7 +19179,7 @@ Atoms 19163 2 0.000000 1 2.500000 60.844000 23.197934 8.781250 19164 2 0.000000 -1 2.500000 60.844000 23.197934 8.781250 19165 2 0.000000 1 2.500000 53.956000 21.872338 12.293750 -19166 2 0.000000 -1.000000 2.500000 53.956000 21.872338 12.293750 +19166 2 0.000000 -1 2.500000 53.956000 21.872338 12.293750 19167 2 0.000000 1 2.500000 56.252000 17.895549 12.293750 19168 2 0.000000 -1 2.500000 56.252000 17.895549 12.293750 19169 2 0.000000 1 2.500000 58.548000 19.221145 15.806250 @@ -19187,7 +19187,7 @@ Atoms 19171 2 0.000000 1 2.500000 60.844000 23.197934 15.806250 19172 2 0.000000 -1 2.500000 60.844000 23.197934 15.806250 19173 2 0.000000 1 2.500000 53.956000 21.872338 19.318750 -19174 2 0.000000 -1.000000 2.500000 53.956000 21.872338 19.318750 +19174 2 0.000000 -1 2.500000 53.956000 21.872338 19.318750 19175 2 0.000000 1 2.500000 56.252000 17.895549 19.318750 19176 2 0.000000 -1 2.500000 56.252000 17.895549 19.318750 19177 2 0.000000 1 2.500000 58.548000 19.221145 22.831250 @@ -19195,7 +19195,7 @@ Atoms 19179 2 0.000000 1 2.500000 60.844000 23.197934 22.831250 19180 2 0.000000 -1 2.500000 60.844000 23.197934 22.831250 19181 2 0.000000 1 2.500000 53.956000 21.872338 26.343750 -19182 2 0.000000 -1.000000 2.500000 53.956000 21.872338 26.343750 +19182 2 0.000000 -1 2.500000 53.956000 21.872338 26.343750 19183 2 0.000000 1 2.500000 56.252000 17.895549 26.343750 19184 2 0.000000 -1 2.500000 56.252000 17.895549 26.343750 19185 2 0.000000 1 2.500000 58.548000 19.221145 29.856250 @@ -19203,7 +19203,7 @@ Atoms 19187 2 0.000000 1 2.500000 60.844000 23.197934 29.856250 19188 2 0.000000 -1 2.500000 60.844000 23.197934 29.856250 19189 2 0.000000 1 2.500000 53.956000 21.872338 33.368750 -19190 2 0.000000 -1.000000 2.500000 53.956000 21.872338 33.368750 +19190 2 0.000000 -1 2.500000 53.956000 21.872338 33.368750 19191 2 0.000000 1 2.500000 56.252000 17.895549 33.368750 19192 2 0.000000 -1 2.500000 56.252000 17.895549 33.368750 19193 2 0.000000 1 2.500000 58.548000 19.221145 36.881250 @@ -19211,7 +19211,7 @@ Atoms 19195 2 0.000000 1 2.500000 60.844000 23.197934 36.881250 19196 2 0.000000 -1 2.500000 60.844000 23.197934 36.881250 19197 2 0.000000 1 2.500000 53.956000 21.872338 40.393750 -19198 2 0.000000 -1.000000 2.500000 53.956000 21.872338 40.393750 +19198 2 0.000000 -1 2.500000 53.956000 21.872338 40.393750 19199 2 0.000000 1 2.500000 56.252000 17.895549 40.393750 19200 2 0.000000 -1 2.500000 56.252000 17.895549 40.393750 19201 2 0.000000 1 2.500000 58.548000 19.221145 43.906250 @@ -19219,7 +19219,7 @@ Atoms 19203 2 0.000000 1 2.500000 60.844000 23.197934 43.906250 19204 2 0.000000 -1 2.500000 60.844000 23.197934 43.906250 19205 2 0.000000 1 2.500000 53.956000 21.872338 47.418750 -19206 2 0.000000 -1.000000 2.500000 53.956000 21.872338 47.418750 +19206 2 0.000000 -1 2.500000 53.956000 21.872338 47.418750 19207 2 0.000000 1 2.500000 56.252000 17.895549 47.418750 19208 2 0.000000 -1 2.500000 56.252000 17.895549 47.418750 19209 2 0.000000 1 2.500000 58.548000 19.221145 50.931250 @@ -19227,7 +19227,7 @@ Atoms 19211 2 0.000000 1 2.500000 60.844000 23.197934 50.931250 19212 2 0.000000 -1 2.500000 60.844000 23.197934 50.931250 19213 2 0.000000 1 2.500000 53.956000 21.872338 54.443750 -19214 2 0.000000 -1.000000 2.500000 53.956000 21.872338 54.443750 +19214 2 0.000000 -1 2.500000 53.956000 21.872338 54.443750 19215 2 0.000000 1 2.500000 56.252000 17.895549 54.443750 19216 2 0.000000 -1 2.500000 56.252000 17.895549 54.443750 19217 2 0.000000 1 2.500000 58.548000 19.221145 57.956250 @@ -19235,7 +19235,7 @@ Atoms 19219 2 0.000000 1 2.500000 60.844000 23.197934 57.956250 19220 2 0.000000 -1 2.500000 60.844000 23.197934 57.956250 19221 2 0.000000 1 2.500000 53.956000 21.872338 61.468750 -19222 2 0.000000 -1.000000 2.500000 53.956000 21.872338 61.468750 +19222 2 0.000000 -1 2.500000 53.956000 21.872338 61.468750 19223 2 0.000000 1 2.500000 56.252000 17.895549 61.468750 19224 2 0.000000 -1 2.500000 56.252000 17.895549 61.468750 19225 2 0.000000 1 2.500000 58.548000 27.174722 1.756250 @@ -19243,7 +19243,7 @@ Atoms 19227 2 0.000000 1 2.500000 60.844000 31.151511 1.756250 19228 2 0.000000 -1 2.500000 60.844000 31.151511 1.756250 19229 2 0.000000 1 2.500000 53.956000 29.825915 5.268750 -19230 2 0.000000 -1.000000 2.500000 53.956000 29.825915 5.268750 +19230 2 0.000000 -1 2.500000 53.956000 29.825915 5.268750 19231 2 0.000000 1 2.500000 56.252000 25.849126 5.268750 19232 2 0.000000 -1 2.500000 56.252000 25.849126 5.268750 19233 2 0.000000 1 2.500000 58.548000 27.174722 8.781250 @@ -19251,7 +19251,7 @@ Atoms 19235 2 0.000000 1 2.500000 60.844000 31.151511 8.781250 19236 2 0.000000 -1 2.500000 60.844000 31.151511 8.781250 19237 2 0.000000 1 2.500000 53.956000 29.825915 12.293750 -19238 2 0.000000 -1.000000 2.500000 53.956000 29.825915 12.293750 +19238 2 0.000000 -1 2.500000 53.956000 29.825915 12.293750 19239 2 0.000000 1 2.500000 56.252000 25.849126 12.293750 19240 2 0.000000 -1 2.500000 56.252000 25.849126 12.293750 19241 2 0.000000 1 2.500000 58.548000 27.174722 15.806250 @@ -19259,7 +19259,7 @@ Atoms 19243 2 0.000000 1 2.500000 60.844000 31.151511 15.806250 19244 2 0.000000 -1 2.500000 60.844000 31.151511 15.806250 19245 2 0.000000 1 2.500000 53.956000 29.825915 19.318750 -19246 2 0.000000 -1.000000 2.500000 53.956000 29.825915 19.318750 +19246 2 0.000000 -1 2.500000 53.956000 29.825915 19.318750 19247 2 0.000000 1 2.500000 56.252000 25.849126 19.318750 19248 2 0.000000 -1 2.500000 56.252000 25.849126 19.318750 19249 2 0.000000 1 2.500000 58.548000 27.174722 22.831250 @@ -19267,7 +19267,7 @@ Atoms 19251 2 0.000000 1 2.500000 60.844000 31.151511 22.831250 19252 2 0.000000 -1 2.500000 60.844000 31.151511 22.831250 19253 2 0.000000 1 2.500000 53.956000 29.825915 26.343750 -19254 2 0.000000 -1.000000 2.500000 53.956000 29.825915 26.343750 +19254 2 0.000000 -1 2.500000 53.956000 29.825915 26.343750 19255 2 0.000000 1 2.500000 56.252000 25.849126 26.343750 19256 2 0.000000 -1 2.500000 56.252000 25.849126 26.343750 19257 2 0.000000 1 2.500000 58.548000 27.174722 29.856250 @@ -19275,7 +19275,7 @@ Atoms 19259 2 0.000000 1 2.500000 60.844000 31.151511 29.856250 19260 2 0.000000 -1 2.500000 60.844000 31.151511 29.856250 19261 2 0.000000 1 2.500000 53.956000 29.825915 33.368750 -19262 2 0.000000 -1.000000 2.500000 53.956000 29.825915 33.368750 +19262 2 0.000000 -1 2.500000 53.956000 29.825915 33.368750 19263 2 0.000000 1 2.500000 56.252000 25.849126 33.368750 19264 2 0.000000 -1 2.500000 56.252000 25.849126 33.368750 19265 2 0.000000 1 2.500000 58.548000 27.174722 36.881250 @@ -19283,7 +19283,7 @@ Atoms 19267 2 0.000000 1 2.500000 60.844000 31.151511 36.881250 19268 2 0.000000 -1 2.500000 60.844000 31.151511 36.881250 19269 2 0.000000 1 2.500000 53.956000 29.825915 40.393750 -19270 2 0.000000 -1.000000 2.500000 53.956000 29.825915 40.393750 +19270 2 0.000000 -1 2.500000 53.956000 29.825915 40.393750 19271 2 0.000000 1 2.500000 56.252000 25.849126 40.393750 19272 2 0.000000 -1 2.500000 56.252000 25.849126 40.393750 19273 2 0.000000 1 2.500000 58.548000 27.174722 43.906250 @@ -19291,7 +19291,7 @@ Atoms 19275 2 0.000000 1 2.500000 60.844000 31.151511 43.906250 19276 2 0.000000 -1 2.500000 60.844000 31.151511 43.906250 19277 2 0.000000 1 2.500000 53.956000 29.825915 47.418750 -19278 2 0.000000 -1.000000 2.500000 53.956000 29.825915 47.418750 +19278 2 0.000000 -1 2.500000 53.956000 29.825915 47.418750 19279 2 0.000000 1 2.500000 56.252000 25.849126 47.418750 19280 2 0.000000 -1 2.500000 56.252000 25.849126 47.418750 19281 2 0.000000 1 2.500000 58.548000 27.174722 50.931250 @@ -19299,7 +19299,7 @@ Atoms 19283 2 0.000000 1 2.500000 60.844000 31.151511 50.931250 19284 2 0.000000 -1 2.500000 60.844000 31.151511 50.931250 19285 2 0.000000 1 2.500000 53.956000 29.825915 54.443750 -19286 2 0.000000 -1.000000 2.500000 53.956000 29.825915 54.443750 +19286 2 0.000000 -1 2.500000 53.956000 29.825915 54.443750 19287 2 0.000000 1 2.500000 56.252000 25.849126 54.443750 19288 2 0.000000 -1 2.500000 56.252000 25.849126 54.443750 19289 2 0.000000 1 2.500000 58.548000 27.174722 57.956250 @@ -19307,7 +19307,7 @@ Atoms 19291 2 0.000000 1 2.500000 60.844000 31.151511 57.956250 19292 2 0.000000 -1 2.500000 60.844000 31.151511 57.956250 19293 2 0.000000 1 2.500000 53.956000 29.825915 61.468750 -19294 2 0.000000 -1.000000 2.500000 53.956000 29.825915 61.468750 +19294 2 0.000000 -1 2.500000 53.956000 29.825915 61.468750 19295 2 0.000000 1 2.500000 56.252000 25.849126 61.468750 19296 2 0.000000 -1 2.500000 56.252000 25.849126 61.468750 19297 2 0.000000 1 2.500000 58.548000 35.128300 1.756250 @@ -19315,7 +19315,7 @@ Atoms 19299 2 0.000000 1 2.500000 60.844000 39.105088 1.756250 19300 2 0.000000 -1 2.500000 60.844000 39.105088 1.756250 19301 2 0.000000 1 2.500000 53.956000 37.779492 5.268750 -19302 2 0.000000 -1.000000 2.500000 53.956000 37.779492 5.268750 +19302 2 0.000000 -1 2.500000 53.956000 37.779492 5.268750 19303 2 0.000000 1 2.500000 56.252000 33.802704 5.268750 19304 2 0.000000 -1 2.500000 56.252000 33.802704 5.268750 19305 2 0.000000 1 2.500000 58.548000 35.128300 8.781250 @@ -19323,7 +19323,7 @@ Atoms 19307 2 0.000000 1 2.500000 60.844000 39.105088 8.781250 19308 2 0.000000 -1 2.500000 60.844000 39.105088 8.781250 19309 2 0.000000 1 2.500000 53.956000 37.779492 12.293750 -19310 2 0.000000 -1.000000 2.500000 53.956000 37.779492 12.293750 +19310 2 0.000000 -1 2.500000 53.956000 37.779492 12.293750 19311 2 0.000000 1 2.500000 56.252000 33.802704 12.293750 19312 2 0.000000 -1 2.500000 56.252000 33.802704 12.293750 19313 2 0.000000 1 2.500000 58.548000 35.128300 15.806250 @@ -19331,7 +19331,7 @@ Atoms 19315 2 0.000000 1 2.500000 60.844000 39.105088 15.806250 19316 2 0.000000 -1 2.500000 60.844000 39.105088 15.806250 19317 2 0.000000 1 2.500000 53.956000 37.779492 19.318750 -19318 2 0.000000 -1.000000 2.500000 53.956000 37.779492 19.318750 +19318 2 0.000000 -1 2.500000 53.956000 37.779492 19.318750 19319 2 0.000000 1 2.500000 56.252000 33.802704 19.318750 19320 2 0.000000 -1 2.500000 56.252000 33.802704 19.318750 19321 2 0.000000 1 2.500000 58.548000 35.128300 22.831250 @@ -19339,7 +19339,7 @@ Atoms 19323 2 0.000000 1 2.500000 60.844000 39.105088 22.831250 19324 2 0.000000 -1 2.500000 60.844000 39.105088 22.831250 19325 2 0.000000 1 2.500000 53.956000 37.779492 26.343750 -19326 2 0.000000 -1.000000 2.500000 53.956000 37.779492 26.343750 +19326 2 0.000000 -1 2.500000 53.956000 37.779492 26.343750 19327 2 0.000000 1 2.500000 56.252000 33.802704 26.343750 19328 2 0.000000 -1 2.500000 56.252000 33.802704 26.343750 19329 2 0.000000 1 2.500000 58.548000 35.128300 29.856250 @@ -19347,7 +19347,7 @@ Atoms 19331 2 0.000000 1 2.500000 60.844000 39.105088 29.856250 19332 2 0.000000 -1 2.500000 60.844000 39.105088 29.856250 19333 2 0.000000 1 2.500000 53.956000 37.779492 33.368750 -19334 2 0.000000 -1.000000 2.500000 53.956000 37.779492 33.368750 +19334 2 0.000000 -1 2.500000 53.956000 37.779492 33.368750 19335 2 0.000000 1 2.500000 56.252000 33.802704 33.368750 19336 2 0.000000 -1 2.500000 56.252000 33.802704 33.368750 19337 2 0.000000 1 2.500000 58.548000 35.128300 36.881250 @@ -19355,7 +19355,7 @@ Atoms 19339 2 0.000000 1 2.500000 60.844000 39.105088 36.881250 19340 2 0.000000 -1 2.500000 60.844000 39.105088 36.881250 19341 2 0.000000 1 2.500000 53.956000 37.779492 40.393750 -19342 2 0.000000 -1.000000 2.500000 53.956000 37.779492 40.393750 +19342 2 0.000000 -1 2.500000 53.956000 37.779492 40.393750 19343 2 0.000000 1 2.500000 56.252000 33.802704 40.393750 19344 2 0.000000 -1 2.500000 56.252000 33.802704 40.393750 19345 2 0.000000 1 2.500000 58.548000 35.128300 43.906250 @@ -19363,7 +19363,7 @@ Atoms 19347 2 0.000000 1 2.500000 60.844000 39.105088 43.906250 19348 2 0.000000 -1 2.500000 60.844000 39.105088 43.906250 19349 2 0.000000 1 2.500000 53.956000 37.779492 47.418750 -19350 2 0.000000 -1.000000 2.500000 53.956000 37.779492 47.418750 +19350 2 0.000000 -1 2.500000 53.956000 37.779492 47.418750 19351 2 0.000000 1 2.500000 56.252000 33.802704 47.418750 19352 2 0.000000 -1 2.500000 56.252000 33.802704 47.418750 19353 2 0.000000 1 2.500000 58.548000 35.128300 50.931250 @@ -19371,7 +19371,7 @@ Atoms 19355 2 0.000000 1 2.500000 60.844000 39.105088 50.931250 19356 2 0.000000 -1 2.500000 60.844000 39.105088 50.931250 19357 2 0.000000 1 2.500000 53.956000 37.779492 54.443750 -19358 2 0.000000 -1.000000 2.500000 53.956000 37.779492 54.443750 +19358 2 0.000000 -1 2.500000 53.956000 37.779492 54.443750 19359 2 0.000000 1 2.500000 56.252000 33.802704 54.443750 19360 2 0.000000 -1 2.500000 56.252000 33.802704 54.443750 19361 2 0.000000 1 2.500000 58.548000 35.128300 57.956250 @@ -19379,7 +19379,7 @@ Atoms 19363 2 0.000000 1 2.500000 60.844000 39.105088 57.956250 19364 2 0.000000 -1 2.500000 60.844000 39.105088 57.956250 19365 2 0.000000 1 2.500000 53.956000 37.779492 61.468750 -19366 2 0.000000 -1.000000 2.500000 53.956000 37.779492 61.468750 +19366 2 0.000000 -1 2.500000 53.956000 37.779492 61.468750 19367 2 0.000000 1 2.500000 56.252000 33.802704 61.468750 19368 2 0.000000 -1 2.500000 56.252000 33.802704 61.468750 19369 2 0.000000 1 2.500000 58.548000 43.081877 1.756250 @@ -19387,7 +19387,7 @@ Atoms 19371 2 0.000000 1 2.500000 60.844000 47.058666 1.756250 19372 2 0.000000 -1 2.500000 60.844000 47.058666 1.756250 19373 2 0.000000 1 2.500000 53.956000 45.733070 5.268750 -19374 2 0.000000 -1.000000 2.500000 53.956000 45.733070 5.268750 +19374 2 0.000000 -1 2.500000 53.956000 45.733070 5.268750 19375 2 0.000000 1 2.500000 56.252000 41.756281 5.268750 19376 2 0.000000 -1 2.500000 56.252000 41.756281 5.268750 19377 2 0.000000 1 2.500000 58.548000 43.081877 8.781250 @@ -19395,7 +19395,7 @@ Atoms 19379 2 0.000000 1 2.500000 60.844000 47.058666 8.781250 19380 2 0.000000 -1 2.500000 60.844000 47.058666 8.781250 19381 2 0.000000 1 2.500000 53.956000 45.733070 12.293750 -19382 2 0.000000 -1.000000 2.500000 53.956000 45.733070 12.293750 +19382 2 0.000000 -1 2.500000 53.956000 45.733070 12.293750 19383 2 0.000000 1 2.500000 56.252000 41.756281 12.293750 19384 2 0.000000 -1 2.500000 56.252000 41.756281 12.293750 19385 2 0.000000 1 2.500000 58.548000 43.081877 15.806250 @@ -19403,7 +19403,7 @@ Atoms 19387 2 0.000000 1 2.500000 60.844000 47.058666 15.806250 19388 2 0.000000 -1 2.500000 60.844000 47.058666 15.806250 19389 2 0.000000 1 2.500000 53.956000 45.733070 19.318750 -19390 2 0.000000 -1.000000 2.500000 53.956000 45.733070 19.318750 +19390 2 0.000000 -1 2.500000 53.956000 45.733070 19.318750 19391 2 0.000000 1 2.500000 56.252000 41.756281 19.318750 19392 2 0.000000 -1 2.500000 56.252000 41.756281 19.318750 19393 2 0.000000 1 2.500000 58.548000 43.081877 22.831250 @@ -19411,7 +19411,7 @@ Atoms 19395 2 0.000000 1 2.500000 60.844000 47.058666 22.831250 19396 2 0.000000 -1 2.500000 60.844000 47.058666 22.831250 19397 2 0.000000 1 2.500000 53.956000 45.733070 26.343750 -19398 2 0.000000 -1.000000 2.500000 53.956000 45.733070 26.343750 +19398 2 0.000000 -1 2.500000 53.956000 45.733070 26.343750 19399 2 0.000000 1 2.500000 56.252000 41.756281 26.343750 19400 2 0.000000 -1 2.500000 56.252000 41.756281 26.343750 19401 2 0.000000 1 2.500000 58.548000 43.081877 29.856250 @@ -19419,7 +19419,7 @@ Atoms 19403 2 0.000000 1 2.500000 60.844000 47.058666 29.856250 19404 2 0.000000 -1 2.500000 60.844000 47.058666 29.856250 19405 2 0.000000 1 2.500000 53.956000 45.733070 33.368750 -19406 2 0.000000 -1.000000 2.500000 53.956000 45.733070 33.368750 +19406 2 0.000000 -1 2.500000 53.956000 45.733070 33.368750 19407 2 0.000000 1 2.500000 56.252000 41.756281 33.368750 19408 2 0.000000 -1 2.500000 56.252000 41.756281 33.368750 19409 2 0.000000 1 2.500000 58.548000 43.081877 36.881250 @@ -19427,7 +19427,7 @@ Atoms 19411 2 0.000000 1 2.500000 60.844000 47.058666 36.881250 19412 2 0.000000 -1 2.500000 60.844000 47.058666 36.881250 19413 2 0.000000 1 2.500000 53.956000 45.733070 40.393750 -19414 2 0.000000 -1.000000 2.500000 53.956000 45.733070 40.393750 +19414 2 0.000000 -1 2.500000 53.956000 45.733070 40.393750 19415 2 0.000000 1 2.500000 56.252000 41.756281 40.393750 19416 2 0.000000 -1 2.500000 56.252000 41.756281 40.393750 19417 2 0.000000 1 2.500000 58.548000 43.081877 43.906250 @@ -19435,7 +19435,7 @@ Atoms 19419 2 0.000000 1 2.500000 60.844000 47.058666 43.906250 19420 2 0.000000 -1 2.500000 60.844000 47.058666 43.906250 19421 2 0.000000 1 2.500000 53.956000 45.733070 47.418750 -19422 2 0.000000 -1.000000 2.500000 53.956000 45.733070 47.418750 +19422 2 0.000000 -1 2.500000 53.956000 45.733070 47.418750 19423 2 0.000000 1 2.500000 56.252000 41.756281 47.418750 19424 2 0.000000 -1 2.500000 56.252000 41.756281 47.418750 19425 2 0.000000 1 2.500000 58.548000 43.081877 50.931250 @@ -19443,7 +19443,7 @@ Atoms 19427 2 0.000000 1 2.500000 60.844000 47.058666 50.931250 19428 2 0.000000 -1 2.500000 60.844000 47.058666 50.931250 19429 2 0.000000 1 2.500000 53.956000 45.733070 54.443750 -19430 2 0.000000 -1.000000 2.500000 53.956000 45.733070 54.443750 +19430 2 0.000000 -1 2.500000 53.956000 45.733070 54.443750 19431 2 0.000000 1 2.500000 56.252000 41.756281 54.443750 19432 2 0.000000 -1 2.500000 56.252000 41.756281 54.443750 19433 2 0.000000 1 2.500000 58.548000 43.081877 57.956250 @@ -19451,7 +19451,7 @@ Atoms 19435 2 0.000000 1 2.500000 60.844000 47.058666 57.956250 19436 2 0.000000 -1 2.500000 60.844000 47.058666 57.956250 19437 2 0.000000 1 2.500000 53.956000 45.733070 61.468750 -19438 2 0.000000 -1.000000 2.500000 53.956000 45.733070 61.468750 +19438 2 0.000000 -1 2.500000 53.956000 45.733070 61.468750 19439 2 0.000000 1 2.500000 56.252000 41.756281 61.468750 19440 2 0.000000 -1 2.500000 56.252000 41.756281 61.468750 19441 2 0.000000 1 2.500000 58.548000 51.035454 1.756250 @@ -19459,7 +19459,7 @@ Atoms 19443 2 0.000000 1 2.500000 60.844000 55.012243 1.756250 19444 2 0.000000 -1 2.500000 60.844000 55.012243 1.756250 19445 2 0.000000 1 2.500000 53.956000 53.686647 5.268750 -19446 2 0.000000 -1.000000 2.500000 53.956000 53.686647 5.268750 +19446 2 0.000000 -1 2.500000 53.956000 53.686647 5.268750 19447 2 0.000000 1 2.500000 56.252000 49.709858 5.268750 19448 2 0.000000 -1 2.500000 56.252000 49.709858 5.268750 19449 2 0.000000 1 2.500000 58.548000 51.035454 8.781250 @@ -19467,7 +19467,7 @@ Atoms 19451 2 0.000000 1 2.500000 60.844000 55.012243 8.781250 19452 2 0.000000 -1 2.500000 60.844000 55.012243 8.781250 19453 2 0.000000 1 2.500000 53.956000 53.686647 12.293750 -19454 2 0.000000 -1.000000 2.500000 53.956000 53.686647 12.293750 +19454 2 0.000000 -1 2.500000 53.956000 53.686647 12.293750 19455 2 0.000000 1 2.500000 56.252000 49.709858 12.293750 19456 2 0.000000 -1 2.500000 56.252000 49.709858 12.293750 19457 2 0.000000 1 2.500000 58.548000 51.035454 15.806250 @@ -19475,7 +19475,7 @@ Atoms 19459 2 0.000000 1 2.500000 60.844000 55.012243 15.806250 19460 2 0.000000 -1 2.500000 60.844000 55.012243 15.806250 19461 2 0.000000 1 2.500000 53.956000 53.686647 19.318750 -19462 2 0.000000 -1.000000 2.500000 53.956000 53.686647 19.318750 +19462 2 0.000000 -1 2.500000 53.956000 53.686647 19.318750 19463 2 0.000000 1 2.500000 56.252000 49.709858 19.318750 19464 2 0.000000 -1 2.500000 56.252000 49.709858 19.318750 19465 2 0.000000 1 2.500000 58.548000 51.035454 22.831250 @@ -19483,7 +19483,7 @@ Atoms 19467 2 0.000000 1 2.500000 60.844000 55.012243 22.831250 19468 2 0.000000 -1 2.500000 60.844000 55.012243 22.831250 19469 2 0.000000 1 2.500000 53.956000 53.686647 26.343750 -19470 2 0.000000 -1.000000 2.500000 53.956000 53.686647 26.343750 +19470 2 0.000000 -1 2.500000 53.956000 53.686647 26.343750 19471 2 0.000000 1 2.500000 56.252000 49.709858 26.343750 19472 2 0.000000 -1 2.500000 56.252000 49.709858 26.343750 19473 2 0.000000 1 2.500000 58.548000 51.035454 29.856250 @@ -19491,7 +19491,7 @@ Atoms 19475 2 0.000000 1 2.500000 60.844000 55.012243 29.856250 19476 2 0.000000 -1 2.500000 60.844000 55.012243 29.856250 19477 2 0.000000 1 2.500000 53.956000 53.686647 33.368750 -19478 2 0.000000 -1.000000 2.500000 53.956000 53.686647 33.368750 +19478 2 0.000000 -1 2.500000 53.956000 53.686647 33.368750 19479 2 0.000000 1 2.500000 56.252000 49.709858 33.368750 19480 2 0.000000 -1 2.500000 56.252000 49.709858 33.368750 19481 2 0.000000 1 2.500000 58.548000 51.035454 36.881250 @@ -19499,7 +19499,7 @@ Atoms 19483 2 0.000000 1 2.500000 60.844000 55.012243 36.881250 19484 2 0.000000 -1 2.500000 60.844000 55.012243 36.881250 19485 2 0.000000 1 2.500000 53.956000 53.686647 40.393750 -19486 2 0.000000 -1.000000 2.500000 53.956000 53.686647 40.393750 +19486 2 0.000000 -1 2.500000 53.956000 53.686647 40.393750 19487 2 0.000000 1 2.500000 56.252000 49.709858 40.393750 19488 2 0.000000 -1 2.500000 56.252000 49.709858 40.393750 19489 2 0.000000 1 2.500000 58.548000 51.035454 43.906250 @@ -19507,7 +19507,7 @@ Atoms 19491 2 0.000000 1 2.500000 60.844000 55.012243 43.906250 19492 2 0.000000 -1 2.500000 60.844000 55.012243 43.906250 19493 2 0.000000 1 2.500000 53.956000 53.686647 47.418750 -19494 2 0.000000 -1.000000 2.500000 53.956000 53.686647 47.418750 +19494 2 0.000000 -1 2.500000 53.956000 53.686647 47.418750 19495 2 0.000000 1 2.500000 56.252000 49.709858 47.418750 19496 2 0.000000 -1 2.500000 56.252000 49.709858 47.418750 19497 2 0.000000 1 2.500000 58.548000 51.035454 50.931250 @@ -19515,7 +19515,7 @@ Atoms 19499 2 0.000000 1 2.500000 60.844000 55.012243 50.931250 19500 2 0.000000 -1 2.500000 60.844000 55.012243 50.931250 19501 2 0.000000 1 2.500000 53.956000 53.686647 54.443750 -19502 2 0.000000 -1.000000 2.500000 53.956000 53.686647 54.443750 +19502 2 0.000000 -1 2.500000 53.956000 53.686647 54.443750 19503 2 0.000000 1 2.500000 56.252000 49.709858 54.443750 19504 2 0.000000 -1 2.500000 56.252000 49.709858 54.443750 19505 2 0.000000 1 2.500000 58.548000 51.035454 57.956250 @@ -19523,7 +19523,7 @@ Atoms 19507 2 0.000000 1 2.500000 60.844000 55.012243 57.956250 19508 2 0.000000 -1 2.500000 60.844000 55.012243 57.956250 19509 2 0.000000 1 2.500000 53.956000 53.686647 61.468750 -19510 2 0.000000 -1.000000 2.500000 53.956000 53.686647 61.468750 +19510 2 0.000000 -1 2.500000 53.956000 53.686647 61.468750 19511 2 0.000000 1 2.500000 56.252000 49.709858 61.468750 19512 2 0.000000 -1 2.500000 56.252000 49.709858 61.468750 19513 2 0.000000 1 2.500000 58.548000 58.989032 1.756250 @@ -19531,7 +19531,7 @@ Atoms 19515 2 0.000000 1 2.500000 60.844000 62.965820 1.756250 19516 2 0.000000 -1 2.500000 60.844000 62.965820 1.756250 19517 2 0.000000 1 2.500000 53.956000 61.640224 5.268750 -19518 2 0.000000 -1.000000 2.500000 53.956000 61.640224 5.268750 +19518 2 0.000000 -1 2.500000 53.956000 61.640224 5.268750 19519 2 0.000000 1 2.500000 56.252000 57.663435 5.268750 19520 2 0.000000 -1 2.500000 56.252000 57.663435 5.268750 19521 2 0.000000 1 2.500000 58.548000 58.989032 8.781250 @@ -19539,7 +19539,7 @@ Atoms 19523 2 0.000000 1 2.500000 60.844000 62.965820 8.781250 19524 2 0.000000 -1 2.500000 60.844000 62.965820 8.781250 19525 2 0.000000 1 2.500000 53.956000 61.640224 12.293750 -19526 2 0.000000 -1.000000 2.500000 53.956000 61.640224 12.293750 +19526 2 0.000000 -1 2.500000 53.956000 61.640224 12.293750 19527 2 0.000000 1 2.500000 56.252000 57.663435 12.293750 19528 2 0.000000 -1 2.500000 56.252000 57.663435 12.293750 19529 2 0.000000 1 2.500000 58.548000 58.989032 15.806250 @@ -19547,7 +19547,7 @@ Atoms 19531 2 0.000000 1 2.500000 60.844000 62.965820 15.806250 19532 2 0.000000 -1 2.500000 60.844000 62.965820 15.806250 19533 2 0.000000 1 2.500000 53.956000 61.640224 19.318750 -19534 2 0.000000 -1.000000 2.500000 53.956000 61.640224 19.318750 +19534 2 0.000000 -1 2.500000 53.956000 61.640224 19.318750 19535 2 0.000000 1 2.500000 56.252000 57.663435 19.318750 19536 2 0.000000 -1 2.500000 56.252000 57.663435 19.318750 19537 2 0.000000 1 2.500000 58.548000 58.989032 22.831250 @@ -19555,7 +19555,7 @@ Atoms 19539 2 0.000000 1 2.500000 60.844000 62.965820 22.831250 19540 2 0.000000 -1 2.500000 60.844000 62.965820 22.831250 19541 2 0.000000 1 2.500000 53.956000 61.640224 26.343750 -19542 2 0.000000 -1.000000 2.500000 53.956000 61.640224 26.343750 +19542 2 0.000000 -1 2.500000 53.956000 61.640224 26.343750 19543 2 0.000000 1 2.500000 56.252000 57.663435 26.343750 19544 2 0.000000 -1 2.500000 56.252000 57.663435 26.343750 19545 2 0.000000 1 2.500000 58.548000 58.989032 29.856250 @@ -19563,7 +19563,7 @@ Atoms 19547 2 0.000000 1 2.500000 60.844000 62.965820 29.856250 19548 2 0.000000 -1 2.500000 60.844000 62.965820 29.856250 19549 2 0.000000 1 2.500000 53.956000 61.640224 33.368750 -19550 2 0.000000 -1.000000 2.500000 53.956000 61.640224 33.368750 +19550 2 0.000000 -1 2.500000 53.956000 61.640224 33.368750 19551 2 0.000000 1 2.500000 56.252000 57.663435 33.368750 19552 2 0.000000 -1 2.500000 56.252000 57.663435 33.368750 19553 2 0.000000 1 2.500000 58.548000 58.989032 36.881250 @@ -19571,7 +19571,7 @@ Atoms 19555 2 0.000000 1 2.500000 60.844000 62.965820 36.881250 19556 2 0.000000 -1 2.500000 60.844000 62.965820 36.881250 19557 2 0.000000 1 2.500000 53.956000 61.640224 40.393750 -19558 2 0.000000 -1.000000 2.500000 53.956000 61.640224 40.393750 +19558 2 0.000000 -1 2.500000 53.956000 61.640224 40.393750 19559 2 0.000000 1 2.500000 56.252000 57.663435 40.393750 19560 2 0.000000 -1 2.500000 56.252000 57.663435 40.393750 19561 2 0.000000 1 2.500000 58.548000 58.989032 43.906250 @@ -19579,7 +19579,7 @@ Atoms 19563 2 0.000000 1 2.500000 60.844000 62.965820 43.906250 19564 2 0.000000 -1 2.500000 60.844000 62.965820 43.906250 19565 2 0.000000 1 2.500000 53.956000 61.640224 47.418750 -19566 2 0.000000 -1.000000 2.500000 53.956000 61.640224 47.418750 +19566 2 0.000000 -1 2.500000 53.956000 61.640224 47.418750 19567 2 0.000000 1 2.500000 56.252000 57.663435 47.418750 19568 2 0.000000 -1 2.500000 56.252000 57.663435 47.418750 19569 2 0.000000 1 2.500000 58.548000 58.989032 50.931250 @@ -19587,7 +19587,7 @@ Atoms 19571 2 0.000000 1 2.500000 60.844000 62.965820 50.931250 19572 2 0.000000 -1 2.500000 60.844000 62.965820 50.931250 19573 2 0.000000 1 2.500000 53.956000 61.640224 54.443750 -19574 2 0.000000 -1.000000 2.500000 53.956000 61.640224 54.443750 +19574 2 0.000000 -1 2.500000 53.956000 61.640224 54.443750 19575 2 0.000000 1 2.500000 56.252000 57.663435 54.443750 19576 2 0.000000 -1 2.500000 56.252000 57.663435 54.443750 19577 2 0.000000 1 2.500000 58.548000 58.989032 57.956250 @@ -19595,7 +19595,7 @@ Atoms 19579 2 0.000000 1 2.500000 60.844000 62.965820 57.956250 19580 2 0.000000 -1 2.500000 60.844000 62.965820 57.956250 19581 2 0.000000 1 2.500000 53.956000 61.640224 61.468750 -19582 2 0.000000 -1.000000 2.500000 53.956000 61.640224 61.468750 +19582 2 0.000000 -1 2.500000 53.956000 61.640224 61.468750 19583 2 0.000000 1 2.500000 56.252000 57.663435 61.468750 19584 2 0.000000 -1 2.500000 56.252000 57.663435 61.468750 19585 2 0.000000 1 2.500000 63.140000 3.313991 1.756250 @@ -19603,7 +19603,7 @@ Atoms 19587 2 0.000000 1 2.500000 1.148000 7.290779 1.756250 19588 2 0.000000 -1 2.500000 1.148000 7.290779 1.756250 19589 2 0.000000 1 2.500000 58.548000 5.965183 5.268750 -19590 2 0.000000 -1.000000 2.500000 58.548000 5.965183 5.268750 +19590 2 0.000000 -1 2.500000 58.548000 5.965183 5.268750 19591 2 0.000000 1 2.500000 60.844000 1.988394 5.268750 19592 2 0.000000 -1 2.500000 60.844000 1.988394 5.268750 19593 2 0.000000 1 2.500000 63.140000 3.313991 8.781250 @@ -19611,7 +19611,7 @@ Atoms 19595 2 0.000000 1 2.500000 1.148000 7.290779 8.781250 19596 2 0.000000 -1 2.500000 1.148000 7.290779 8.781250 19597 2 0.000000 1 2.500000 58.548000 5.965183 12.293750 -19598 2 0.000000 -1.000000 2.500000 58.548000 5.965183 12.293750 +19598 2 0.000000 -1 2.500000 58.548000 5.965183 12.293750 19599 2 0.000000 1 2.500000 60.844000 1.988394 12.293750 19600 2 0.000000 -1 2.500000 60.844000 1.988394 12.293750 19601 2 0.000000 1 2.500000 63.140000 3.313991 15.806250 @@ -19619,7 +19619,7 @@ Atoms 19603 2 0.000000 1 2.500000 1.148000 7.290779 15.806250 19604 2 0.000000 -1 2.500000 1.148000 7.290779 15.806250 19605 2 0.000000 1 2.500000 58.548000 5.965183 19.318750 -19606 2 0.000000 -1.000000 2.500000 58.548000 5.965183 19.318750 +19606 2 0.000000 -1 2.500000 58.548000 5.965183 19.318750 19607 2 0.000000 1 2.500000 60.844000 1.988394 19.318750 19608 2 0.000000 -1 2.500000 60.844000 1.988394 19.318750 19609 2 0.000000 1 2.500000 63.140000 3.313991 22.831250 @@ -19627,7 +19627,7 @@ Atoms 19611 2 0.000000 1 2.500000 1.148000 7.290779 22.831250 19612 2 0.000000 -1 2.500000 1.148000 7.290779 22.831250 19613 2 0.000000 1 2.500000 58.548000 5.965183 26.343750 -19614 2 0.000000 -1.000000 2.500000 58.548000 5.965183 26.343750 +19614 2 0.000000 -1 2.500000 58.548000 5.965183 26.343750 19615 2 0.000000 1 2.500000 60.844000 1.988394 26.343750 19616 2 0.000000 -1 2.500000 60.844000 1.988394 26.343750 19617 2 0.000000 1 2.500000 63.140000 3.313991 29.856250 @@ -19635,7 +19635,7 @@ Atoms 19619 2 0.000000 1 2.500000 1.148000 7.290779 29.856250 19620 2 0.000000 -1 2.500000 1.148000 7.290779 29.856250 19621 2 0.000000 1 2.500000 58.548000 5.965183 33.368750 -19622 2 0.000000 -1.000000 2.500000 58.548000 5.965183 33.368750 +19622 2 0.000000 -1 2.500000 58.548000 5.965183 33.368750 19623 2 0.000000 1 2.500000 60.844000 1.988394 33.368750 19624 2 0.000000 -1 2.500000 60.844000 1.988394 33.368750 19625 2 0.000000 1 2.500000 63.140000 3.313991 36.881250 @@ -19643,7 +19643,7 @@ Atoms 19627 2 0.000000 1 2.500000 1.148000 7.290779 36.881250 19628 2 0.000000 -1 2.500000 1.148000 7.290779 36.881250 19629 2 0.000000 1 2.500000 58.548000 5.965183 40.393750 -19630 2 0.000000 -1.000000 2.500000 58.548000 5.965183 40.393750 +19630 2 0.000000 -1 2.500000 58.548000 5.965183 40.393750 19631 2 0.000000 1 2.500000 60.844000 1.988394 40.393750 19632 2 0.000000 -1 2.500000 60.844000 1.988394 40.393750 19633 2 0.000000 1 2.500000 63.140000 3.313991 43.906250 @@ -19651,7 +19651,7 @@ Atoms 19635 2 0.000000 1 2.500000 1.148000 7.290779 43.906250 19636 2 0.000000 -1 2.500000 1.148000 7.290779 43.906250 19637 2 0.000000 1 2.500000 58.548000 5.965183 47.418750 -19638 2 0.000000 -1.000000 2.500000 58.548000 5.965183 47.418750 +19638 2 0.000000 -1 2.500000 58.548000 5.965183 47.418750 19639 2 0.000000 1 2.500000 60.844000 1.988394 47.418750 19640 2 0.000000 -1 2.500000 60.844000 1.988394 47.418750 19641 2 0.000000 1 2.500000 63.140000 3.313991 50.931250 @@ -19659,7 +19659,7 @@ Atoms 19643 2 0.000000 1 2.500000 1.148000 7.290779 50.931250 19644 2 0.000000 -1 2.500000 1.148000 7.290779 50.931250 19645 2 0.000000 1 2.500000 58.548000 5.965183 54.443750 -19646 2 0.000000 -1.000000 2.500000 58.548000 5.965183 54.443750 +19646 2 0.000000 -1 2.500000 58.548000 5.965183 54.443750 19647 2 0.000000 1 2.500000 60.844000 1.988394 54.443750 19648 2 0.000000 -1 2.500000 60.844000 1.988394 54.443750 19649 2 0.000000 1 2.500000 63.140000 3.313991 57.956250 @@ -19667,7 +19667,7 @@ Atoms 19651 2 0.000000 1 2.500000 1.148000 7.290779 57.956250 19652 2 0.000000 -1 2.500000 1.148000 7.290779 57.956250 19653 2 0.000000 1 2.500000 58.548000 5.965183 61.468750 -19654 2 0.000000 -1.000000 2.500000 58.548000 5.965183 61.468750 +19654 2 0.000000 -1 2.500000 58.548000 5.965183 61.468750 19655 2 0.000000 1 2.500000 60.844000 1.988394 61.468750 19656 2 0.000000 -1 2.500000 60.844000 1.988394 61.468750 19657 2 0.000000 1 2.500000 63.140000 11.267568 1.756250 @@ -19675,7 +19675,7 @@ Atoms 19659 2 0.000000 1 2.500000 1.148000 15.244357 1.756250 19660 2 0.000000 -1 2.500000 1.148000 15.244357 1.756250 19661 2 0.000000 1 2.500000 58.548000 13.918760 5.268750 -19662 2 0.000000 -1.000000 2.500000 58.548000 13.918760 5.268750 +19662 2 0.000000 -1 2.500000 58.548000 13.918760 5.268750 19663 2 0.000000 1 2.500000 60.844000 9.941972 5.268750 19664 2 0.000000 -1 2.500000 60.844000 9.941972 5.268750 19665 2 0.000000 1 2.500000 63.140000 11.267568 8.781250 @@ -19683,7 +19683,7 @@ Atoms 19667 2 0.000000 1 2.500000 1.148000 15.244357 8.781250 19668 2 0.000000 -1 2.500000 1.148000 15.244357 8.781250 19669 2 0.000000 1 2.500000 58.548000 13.918760 12.293750 -19670 2 0.000000 -1.000000 2.500000 58.548000 13.918760 12.293750 +19670 2 0.000000 -1 2.500000 58.548000 13.918760 12.293750 19671 2 0.000000 1 2.500000 60.844000 9.941972 12.293750 19672 2 0.000000 -1 2.500000 60.844000 9.941972 12.293750 19673 2 0.000000 1 2.500000 63.140000 11.267568 15.806250 @@ -19691,7 +19691,7 @@ Atoms 19675 2 0.000000 1 2.500000 1.148000 15.244357 15.806250 19676 2 0.000000 -1 2.500000 1.148000 15.244357 15.806250 19677 2 0.000000 1 2.500000 58.548000 13.918760 19.318750 -19678 2 0.000000 -1.000000 2.500000 58.548000 13.918760 19.318750 +19678 2 0.000000 -1 2.500000 58.548000 13.918760 19.318750 19679 2 0.000000 1 2.500000 60.844000 9.941972 19.318750 19680 2 0.000000 -1 2.500000 60.844000 9.941972 19.318750 19681 2 0.000000 1 2.500000 63.140000 11.267568 22.831250 @@ -19699,7 +19699,7 @@ Atoms 19683 2 0.000000 1 2.500000 1.148000 15.244357 22.831250 19684 2 0.000000 -1 2.500000 1.148000 15.244357 22.831250 19685 2 0.000000 1 2.500000 58.548000 13.918760 26.343750 -19686 2 0.000000 -1.000000 2.500000 58.548000 13.918760 26.343750 +19686 2 0.000000 -1 2.500000 58.548000 13.918760 26.343750 19687 2 0.000000 1 2.500000 60.844000 9.941972 26.343750 19688 2 0.000000 -1 2.500000 60.844000 9.941972 26.343750 19689 2 0.000000 1 2.500000 63.140000 11.267568 29.856250 @@ -19707,7 +19707,7 @@ Atoms 19691 2 0.000000 1 2.500000 1.148000 15.244357 29.856250 19692 2 0.000000 -1 2.500000 1.148000 15.244357 29.856250 19693 2 0.000000 1 2.500000 58.548000 13.918760 33.368750 -19694 2 0.000000 -1.000000 2.500000 58.548000 13.918760 33.368750 +19694 2 0.000000 -1 2.500000 58.548000 13.918760 33.368750 19695 2 0.000000 1 2.500000 60.844000 9.941972 33.368750 19696 2 0.000000 -1 2.500000 60.844000 9.941972 33.368750 19697 2 0.000000 1 2.500000 63.140000 11.267568 36.881250 @@ -19715,7 +19715,7 @@ Atoms 19699 2 0.000000 1 2.500000 1.148000 15.244357 36.881250 19700 2 0.000000 -1 2.500000 1.148000 15.244357 36.881250 19701 2 0.000000 1 2.500000 58.548000 13.918760 40.393750 -19702 2 0.000000 -1.000000 2.500000 58.548000 13.918760 40.393750 +19702 2 0.000000 -1 2.500000 58.548000 13.918760 40.393750 19703 2 0.000000 1 2.500000 60.844000 9.941972 40.393750 19704 2 0.000000 -1 2.500000 60.844000 9.941972 40.393750 19705 2 0.000000 1 2.500000 63.140000 11.267568 43.906250 @@ -19723,7 +19723,7 @@ Atoms 19707 2 0.000000 1 2.500000 1.148000 15.244357 43.906250 19708 2 0.000000 -1 2.500000 1.148000 15.244357 43.906250 19709 2 0.000000 1 2.500000 58.548000 13.918760 47.418750 -19710 2 0.000000 -1.000000 2.500000 58.548000 13.918760 47.418750 +19710 2 0.000000 -1 2.500000 58.548000 13.918760 47.418750 19711 2 0.000000 1 2.500000 60.844000 9.941972 47.418750 19712 2 0.000000 -1 2.500000 60.844000 9.941972 47.418750 19713 2 0.000000 1 2.500000 63.140000 11.267568 50.931250 @@ -19731,7 +19731,7 @@ Atoms 19715 2 0.000000 1 2.500000 1.148000 15.244357 50.931250 19716 2 0.000000 -1 2.500000 1.148000 15.244357 50.931250 19717 2 0.000000 1 2.500000 58.548000 13.918760 54.443750 -19718 2 0.000000 -1.000000 2.500000 58.548000 13.918760 54.443750 +19718 2 0.000000 -1 2.500000 58.548000 13.918760 54.443750 19719 2 0.000000 1 2.500000 60.844000 9.941972 54.443750 19720 2 0.000000 -1 2.500000 60.844000 9.941972 54.443750 19721 2 0.000000 1 2.500000 63.140000 11.267568 57.956250 @@ -19739,7 +19739,7 @@ Atoms 19723 2 0.000000 1 2.500000 1.148000 15.244357 57.956250 19724 2 0.000000 -1 2.500000 1.148000 15.244357 57.956250 19725 2 0.000000 1 2.500000 58.548000 13.918760 61.468750 -19726 2 0.000000 -1.000000 2.500000 58.548000 13.918760 61.468750 +19726 2 0.000000 -1 2.500000 58.548000 13.918760 61.468750 19727 2 0.000000 1 2.500000 60.844000 9.941972 61.468750 19728 2 0.000000 -1 2.500000 60.844000 9.941972 61.468750 19729 2 0.000000 1 2.500000 63.140000 19.221145 1.756250 @@ -19747,7 +19747,7 @@ Atoms 19731 2 0.000000 1 2.500000 1.148000 23.197934 1.756250 19732 2 0.000000 -1 2.500000 1.148000 23.197934 1.756250 19733 2 0.000000 1 2.500000 58.548000 21.872338 5.268750 -19734 2 0.000000 -1.000000 2.500000 58.548000 21.872338 5.268750 +19734 2 0.000000 -1 2.500000 58.548000 21.872338 5.268750 19735 2 0.000000 1 2.500000 60.844000 17.895549 5.268750 19736 2 0.000000 -1 2.500000 60.844000 17.895549 5.268750 19737 2 0.000000 1 2.500000 63.140000 19.221145 8.781250 @@ -19755,7 +19755,7 @@ Atoms 19739 2 0.000000 1 2.500000 1.148000 23.197934 8.781250 19740 2 0.000000 -1 2.500000 1.148000 23.197934 8.781250 19741 2 0.000000 1 2.500000 58.548000 21.872338 12.293750 -19742 2 0.000000 -1.000000 2.500000 58.548000 21.872338 12.293750 +19742 2 0.000000 -1 2.500000 58.548000 21.872338 12.293750 19743 2 0.000000 1 2.500000 60.844000 17.895549 12.293750 19744 2 0.000000 -1 2.500000 60.844000 17.895549 12.293750 19745 2 0.000000 1 2.500000 63.140000 19.221145 15.806250 @@ -19763,7 +19763,7 @@ Atoms 19747 2 0.000000 1 2.500000 1.148000 23.197934 15.806250 19748 2 0.000000 -1 2.500000 1.148000 23.197934 15.806250 19749 2 0.000000 1 2.500000 58.548000 21.872338 19.318750 -19750 2 0.000000 -1.000000 2.500000 58.548000 21.872338 19.318750 +19750 2 0.000000 -1 2.500000 58.548000 21.872338 19.318750 19751 2 0.000000 1 2.500000 60.844000 17.895549 19.318750 19752 2 0.000000 -1 2.500000 60.844000 17.895549 19.318750 19753 2 0.000000 1 2.500000 63.140000 19.221145 22.831250 @@ -19771,7 +19771,7 @@ Atoms 19755 2 0.000000 1 2.500000 1.148000 23.197934 22.831250 19756 2 0.000000 -1 2.500000 1.148000 23.197934 22.831250 19757 2 0.000000 1 2.500000 58.548000 21.872338 26.343750 -19758 2 0.000000 -1.000000 2.500000 58.548000 21.872338 26.343750 +19758 2 0.000000 -1 2.500000 58.548000 21.872338 26.343750 19759 2 0.000000 1 2.500000 60.844000 17.895549 26.343750 19760 2 0.000000 -1 2.500000 60.844000 17.895549 26.343750 19761 2 0.000000 1 2.500000 63.140000 19.221145 29.856250 @@ -19779,7 +19779,7 @@ Atoms 19763 2 0.000000 1 2.500000 1.148000 23.197934 29.856250 19764 2 0.000000 -1 2.500000 1.148000 23.197934 29.856250 19765 2 0.000000 1 2.500000 58.548000 21.872338 33.368750 -19766 2 0.000000 -1.000000 2.500000 58.548000 21.872338 33.368750 +19766 2 0.000000 -1 2.500000 58.548000 21.872338 33.368750 19767 2 0.000000 1 2.500000 60.844000 17.895549 33.368750 19768 2 0.000000 -1 2.500000 60.844000 17.895549 33.368750 19769 2 0.000000 1 2.500000 63.140000 19.221145 36.881250 @@ -19787,7 +19787,7 @@ Atoms 19771 2 0.000000 1 2.500000 1.148000 23.197934 36.881250 19772 2 0.000000 -1 2.500000 1.148000 23.197934 36.881250 19773 2 0.000000 1 2.500000 58.548000 21.872338 40.393750 -19774 2 0.000000 -1.000000 2.500000 58.548000 21.872338 40.393750 +19774 2 0.000000 -1 2.500000 58.548000 21.872338 40.393750 19775 2 0.000000 1 2.500000 60.844000 17.895549 40.393750 19776 2 0.000000 -1 2.500000 60.844000 17.895549 40.393750 19777 2 0.000000 1 2.500000 63.140000 19.221145 43.906250 @@ -19795,7 +19795,7 @@ Atoms 19779 2 0.000000 1 2.500000 1.148000 23.197934 43.906250 19780 2 0.000000 -1 2.500000 1.148000 23.197934 43.906250 19781 2 0.000000 1 2.500000 58.548000 21.872338 47.418750 -19782 2 0.000000 -1.000000 2.500000 58.548000 21.872338 47.418750 +19782 2 0.000000 -1 2.500000 58.548000 21.872338 47.418750 19783 2 0.000000 1 2.500000 60.844000 17.895549 47.418750 19784 2 0.000000 -1 2.500000 60.844000 17.895549 47.418750 19785 2 0.000000 1 2.500000 63.140000 19.221145 50.931250 @@ -19803,7 +19803,7 @@ Atoms 19787 2 0.000000 1 2.500000 1.148000 23.197934 50.931250 19788 2 0.000000 -1 2.500000 1.148000 23.197934 50.931250 19789 2 0.000000 1 2.500000 58.548000 21.872338 54.443750 -19790 2 0.000000 -1.000000 2.500000 58.548000 21.872338 54.443750 +19790 2 0.000000 -1 2.500000 58.548000 21.872338 54.443750 19791 2 0.000000 1 2.500000 60.844000 17.895549 54.443750 19792 2 0.000000 -1 2.500000 60.844000 17.895549 54.443750 19793 2 0.000000 1 2.500000 63.140000 19.221145 57.956250 @@ -19811,7 +19811,7 @@ Atoms 19795 2 0.000000 1 2.500000 1.148000 23.197934 57.956250 19796 2 0.000000 -1 2.500000 1.148000 23.197934 57.956250 19797 2 0.000000 1 2.500000 58.548000 21.872338 61.468750 -19798 2 0.000000 -1.000000 2.500000 58.548000 21.872338 61.468750 +19798 2 0.000000 -1 2.500000 58.548000 21.872338 61.468750 19799 2 0.000000 1 2.500000 60.844000 17.895549 61.468750 19800 2 0.000000 -1 2.500000 60.844000 17.895549 61.468750 19801 2 0.000000 1 2.500000 63.140000 27.174722 1.756250 @@ -19819,7 +19819,7 @@ Atoms 19803 2 0.000000 1 2.500000 1.148000 31.151511 1.756250 19804 2 0.000000 -1 2.500000 1.148000 31.151511 1.756250 19805 2 0.000000 1 2.500000 58.548000 29.825915 5.268750 -19806 2 0.000000 -1.000000 2.500000 58.548000 29.825915 5.268750 +19806 2 0.000000 -1 2.500000 58.548000 29.825915 5.268750 19807 2 0.000000 1 2.500000 60.844000 25.849126 5.268750 19808 2 0.000000 -1 2.500000 60.844000 25.849126 5.268750 19809 2 0.000000 1 2.500000 63.140000 27.174722 8.781250 @@ -19827,7 +19827,7 @@ Atoms 19811 2 0.000000 1 2.500000 1.148000 31.151511 8.781250 19812 2 0.000000 -1 2.500000 1.148000 31.151511 8.781250 19813 2 0.000000 1 2.500000 58.548000 29.825915 12.293750 -19814 2 0.000000 -1.000000 2.500000 58.548000 29.825915 12.293750 +19814 2 0.000000 -1 2.500000 58.548000 29.825915 12.293750 19815 2 0.000000 1 2.500000 60.844000 25.849126 12.293750 19816 2 0.000000 -1 2.500000 60.844000 25.849126 12.293750 19817 2 0.000000 1 2.500000 63.140000 27.174722 15.806250 @@ -19835,7 +19835,7 @@ Atoms 19819 2 0.000000 1 2.500000 1.148000 31.151511 15.806250 19820 2 0.000000 -1 2.500000 1.148000 31.151511 15.806250 19821 2 0.000000 1 2.500000 58.548000 29.825915 19.318750 -19822 2 0.000000 -1.000000 2.500000 58.548000 29.825915 19.318750 +19822 2 0.000000 -1 2.500000 58.548000 29.825915 19.318750 19823 2 0.000000 1 2.500000 60.844000 25.849126 19.318750 19824 2 0.000000 -1 2.500000 60.844000 25.849126 19.318750 19825 2 0.000000 1 2.500000 63.140000 27.174722 22.831250 @@ -19843,7 +19843,7 @@ Atoms 19827 2 0.000000 1 2.500000 1.148000 31.151511 22.831250 19828 2 0.000000 -1 2.500000 1.148000 31.151511 22.831250 19829 2 0.000000 1 2.500000 58.548000 29.825915 26.343750 -19830 2 0.000000 -1.000000 2.500000 58.548000 29.825915 26.343750 +19830 2 0.000000 -1 2.500000 58.548000 29.825915 26.343750 19831 2 0.000000 1 2.500000 60.844000 25.849126 26.343750 19832 2 0.000000 -1 2.500000 60.844000 25.849126 26.343750 19833 2 0.000000 1 2.500000 63.140000 27.174722 29.856250 @@ -19851,7 +19851,7 @@ Atoms 19835 2 0.000000 1 2.500000 1.148000 31.151511 29.856250 19836 2 0.000000 -1 2.500000 1.148000 31.151511 29.856250 19837 2 0.000000 1 2.500000 58.548000 29.825915 33.368750 -19838 2 0.000000 -1.000000 2.500000 58.548000 29.825915 33.368750 +19838 2 0.000000 -1 2.500000 58.548000 29.825915 33.368750 19839 2 0.000000 1 2.500000 60.844000 25.849126 33.368750 19840 2 0.000000 -1 2.500000 60.844000 25.849126 33.368750 19841 2 0.000000 1 2.500000 63.140000 27.174722 36.881250 @@ -19859,7 +19859,7 @@ Atoms 19843 2 0.000000 1 2.500000 1.148000 31.151511 36.881250 19844 2 0.000000 -1 2.500000 1.148000 31.151511 36.881250 19845 2 0.000000 1 2.500000 58.548000 29.825915 40.393750 -19846 2 0.000000 -1.000000 2.500000 58.548000 29.825915 40.393750 +19846 2 0.000000 -1 2.500000 58.548000 29.825915 40.393750 19847 2 0.000000 1 2.500000 60.844000 25.849126 40.393750 19848 2 0.000000 -1 2.500000 60.844000 25.849126 40.393750 19849 2 0.000000 1 2.500000 63.140000 27.174722 43.906250 @@ -19867,7 +19867,7 @@ Atoms 19851 2 0.000000 1 2.500000 1.148000 31.151511 43.906250 19852 2 0.000000 -1 2.500000 1.148000 31.151511 43.906250 19853 2 0.000000 1 2.500000 58.548000 29.825915 47.418750 -19854 2 0.000000 -1.000000 2.500000 58.548000 29.825915 47.418750 +19854 2 0.000000 -1 2.500000 58.548000 29.825915 47.418750 19855 2 0.000000 1 2.500000 60.844000 25.849126 47.418750 19856 2 0.000000 -1 2.500000 60.844000 25.849126 47.418750 19857 2 0.000000 1 2.500000 63.140000 27.174722 50.931250 @@ -19875,7 +19875,7 @@ Atoms 19859 2 0.000000 1 2.500000 1.148000 31.151511 50.931250 19860 2 0.000000 -1 2.500000 1.148000 31.151511 50.931250 19861 2 0.000000 1 2.500000 58.548000 29.825915 54.443750 -19862 2 0.000000 -1.000000 2.500000 58.548000 29.825915 54.443750 +19862 2 0.000000 -1 2.500000 58.548000 29.825915 54.443750 19863 2 0.000000 1 2.500000 60.844000 25.849126 54.443750 19864 2 0.000000 -1 2.500000 60.844000 25.849126 54.443750 19865 2 0.000000 1 2.500000 63.140000 27.174722 57.956250 @@ -19883,7 +19883,7 @@ Atoms 19867 2 0.000000 1 2.500000 1.148000 31.151511 57.956250 19868 2 0.000000 -1 2.500000 1.148000 31.151511 57.956250 19869 2 0.000000 1 2.500000 58.548000 29.825915 61.468750 -19870 2 0.000000 -1.000000 2.500000 58.548000 29.825915 61.468750 +19870 2 0.000000 -1 2.500000 58.548000 29.825915 61.468750 19871 2 0.000000 1 2.500000 60.844000 25.849126 61.468750 19872 2 0.000000 -1 2.500000 60.844000 25.849126 61.468750 19873 2 0.000000 1 2.500000 63.140000 35.128300 1.756250 @@ -19891,7 +19891,7 @@ Atoms 19875 2 0.000000 1 2.500000 1.148000 39.105088 1.756250 19876 2 0.000000 -1 2.500000 1.148000 39.105088 1.756250 19877 2 0.000000 1 2.500000 58.548000 37.779492 5.268750 -19878 2 0.000000 -1.000000 2.500000 58.548000 37.779492 5.268750 +19878 2 0.000000 -1 2.500000 58.548000 37.779492 5.268750 19879 2 0.000000 1 2.500000 60.844000 33.802704 5.268750 19880 2 0.000000 -1 2.500000 60.844000 33.802704 5.268750 19881 2 0.000000 1 2.500000 63.140000 35.128300 8.781250 @@ -19899,7 +19899,7 @@ Atoms 19883 2 0.000000 1 2.500000 1.148000 39.105088 8.781250 19884 2 0.000000 -1 2.500000 1.148000 39.105088 8.781250 19885 2 0.000000 1 2.500000 58.548000 37.779492 12.293750 -19886 2 0.000000 -1.000000 2.500000 58.548000 37.779492 12.293750 +19886 2 0.000000 -1 2.500000 58.548000 37.779492 12.293750 19887 2 0.000000 1 2.500000 60.844000 33.802704 12.293750 19888 2 0.000000 -1 2.500000 60.844000 33.802704 12.293750 19889 2 0.000000 1 2.500000 63.140000 35.128300 15.806250 @@ -19907,7 +19907,7 @@ Atoms 19891 2 0.000000 1 2.500000 1.148000 39.105088 15.806250 19892 2 0.000000 -1 2.500000 1.148000 39.105088 15.806250 19893 2 0.000000 1 2.500000 58.548000 37.779492 19.318750 -19894 2 0.000000 -1.000000 2.500000 58.548000 37.779492 19.318750 +19894 2 0.000000 -1 2.500000 58.548000 37.779492 19.318750 19895 2 0.000000 1 2.500000 60.844000 33.802704 19.318750 19896 2 0.000000 -1 2.500000 60.844000 33.802704 19.318750 19897 2 0.000000 1 2.500000 63.140000 35.128300 22.831250 @@ -19915,7 +19915,7 @@ Atoms 19899 2 0.000000 1 2.500000 1.148000 39.105088 22.831250 19900 2 0.000000 -1 2.500000 1.148000 39.105088 22.831250 19901 2 0.000000 1 2.500000 58.548000 37.779492 26.343750 -19902 2 0.000000 -1.000000 2.500000 58.548000 37.779492 26.343750 +19902 2 0.000000 -1 2.500000 58.548000 37.779492 26.343750 19903 2 0.000000 1 2.500000 60.844000 33.802704 26.343750 19904 2 0.000000 -1 2.500000 60.844000 33.802704 26.343750 19905 2 0.000000 1 2.500000 63.140000 35.128300 29.856250 @@ -19923,7 +19923,7 @@ Atoms 19907 2 0.000000 1 2.500000 1.148000 39.105088 29.856250 19908 2 0.000000 -1 2.500000 1.148000 39.105088 29.856250 19909 2 0.000000 1 2.500000 58.548000 37.779492 33.368750 -19910 2 0.000000 -1.000000 2.500000 58.548000 37.779492 33.368750 +19910 2 0.000000 -1 2.500000 58.548000 37.779492 33.368750 19911 2 0.000000 1 2.500000 60.844000 33.802704 33.368750 19912 2 0.000000 -1 2.500000 60.844000 33.802704 33.368750 19913 2 0.000000 1 2.500000 63.140000 35.128300 36.881250 @@ -19931,7 +19931,7 @@ Atoms 19915 2 0.000000 1 2.500000 1.148000 39.105088 36.881250 19916 2 0.000000 -1 2.500000 1.148000 39.105088 36.881250 19917 2 0.000000 1 2.500000 58.548000 37.779492 40.393750 -19918 2 0.000000 -1.000000 2.500000 58.548000 37.779492 40.393750 +19918 2 0.000000 -1 2.500000 58.548000 37.779492 40.393750 19919 2 0.000000 1 2.500000 60.844000 33.802704 40.393750 19920 2 0.000000 -1 2.500000 60.844000 33.802704 40.393750 19921 2 0.000000 1 2.500000 63.140000 35.128300 43.906250 @@ -19939,7 +19939,7 @@ Atoms 19923 2 0.000000 1 2.500000 1.148000 39.105088 43.906250 19924 2 0.000000 -1 2.500000 1.148000 39.105088 43.906250 19925 2 0.000000 1 2.500000 58.548000 37.779492 47.418750 -19926 2 0.000000 -1.000000 2.500000 58.548000 37.779492 47.418750 +19926 2 0.000000 -1 2.500000 58.548000 37.779492 47.418750 19927 2 0.000000 1 2.500000 60.844000 33.802704 47.418750 19928 2 0.000000 -1 2.500000 60.844000 33.802704 47.418750 19929 2 0.000000 1 2.500000 63.140000 35.128300 50.931250 @@ -19947,7 +19947,7 @@ Atoms 19931 2 0.000000 1 2.500000 1.148000 39.105088 50.931250 19932 2 0.000000 -1 2.500000 1.148000 39.105088 50.931250 19933 2 0.000000 1 2.500000 58.548000 37.779492 54.443750 -19934 2 0.000000 -1.000000 2.500000 58.548000 37.779492 54.443750 +19934 2 0.000000 -1 2.500000 58.548000 37.779492 54.443750 19935 2 0.000000 1 2.500000 60.844000 33.802704 54.443750 19936 2 0.000000 -1 2.500000 60.844000 33.802704 54.443750 19937 2 0.000000 1 2.500000 63.140000 35.128300 57.956250 @@ -19955,7 +19955,7 @@ Atoms 19939 2 0.000000 1 2.500000 1.148000 39.105088 57.956250 19940 2 0.000000 -1 2.500000 1.148000 39.105088 57.956250 19941 2 0.000000 1 2.500000 58.548000 37.779492 61.468750 -19942 2 0.000000 -1.000000 2.500000 58.548000 37.779492 61.468750 +19942 2 0.000000 -1 2.500000 58.548000 37.779492 61.468750 19943 2 0.000000 1 2.500000 60.844000 33.802704 61.468750 19944 2 0.000000 -1 2.500000 60.844000 33.802704 61.468750 19945 2 0.000000 1 2.500000 63.140000 43.081877 1.756250 @@ -19963,7 +19963,7 @@ Atoms 19947 2 0.000000 1 2.500000 1.148000 47.058666 1.756250 19948 2 0.000000 -1 2.500000 1.148000 47.058666 1.756250 19949 2 0.000000 1 2.500000 58.548000 45.733070 5.268750 -19950 2 0.000000 -1.000000 2.500000 58.548000 45.733070 5.268750 +19950 2 0.000000 -1 2.500000 58.548000 45.733070 5.268750 19951 2 0.000000 1 2.500000 60.844000 41.756281 5.268750 19952 2 0.000000 -1 2.500000 60.844000 41.756281 5.268750 19953 2 0.000000 1 2.500000 63.140000 43.081877 8.781250 @@ -19971,7 +19971,7 @@ Atoms 19955 2 0.000000 1 2.500000 1.148000 47.058666 8.781250 19956 2 0.000000 -1 2.500000 1.148000 47.058666 8.781250 19957 2 0.000000 1 2.500000 58.548000 45.733070 12.293750 -19958 2 0.000000 -1.000000 2.500000 58.548000 45.733070 12.293750 +19958 2 0.000000 -1 2.500000 58.548000 45.733070 12.293750 19959 2 0.000000 1 2.500000 60.844000 41.756281 12.293750 19960 2 0.000000 -1 2.500000 60.844000 41.756281 12.293750 19961 2 0.000000 1 2.500000 63.140000 43.081877 15.806250 @@ -19979,7 +19979,7 @@ Atoms 19963 2 0.000000 1 2.500000 1.148000 47.058666 15.806250 19964 2 0.000000 -1 2.500000 1.148000 47.058666 15.806250 19965 2 0.000000 1 2.500000 58.548000 45.733070 19.318750 -19966 2 0.000000 -1.000000 2.500000 58.548000 45.733070 19.318750 +19966 2 0.000000 -1 2.500000 58.548000 45.733070 19.318750 19967 2 0.000000 1 2.500000 60.844000 41.756281 19.318750 19968 2 0.000000 -1 2.500000 60.844000 41.756281 19.318750 19969 2 0.000000 1 2.500000 63.140000 43.081877 22.831250 @@ -19987,7 +19987,7 @@ Atoms 19971 2 0.000000 1 2.500000 1.148000 47.058666 22.831250 19972 2 0.000000 -1 2.500000 1.148000 47.058666 22.831250 19973 2 0.000000 1 2.500000 58.548000 45.733070 26.343750 -19974 2 0.000000 -1.000000 2.500000 58.548000 45.733070 26.343750 +19974 2 0.000000 -1 2.500000 58.548000 45.733070 26.343750 19975 2 0.000000 1 2.500000 60.844000 41.756281 26.343750 19976 2 0.000000 -1 2.500000 60.844000 41.756281 26.343750 19977 2 0.000000 1 2.500000 63.140000 43.081877 29.856250 @@ -19995,7 +19995,7 @@ Atoms 19979 2 0.000000 1 2.500000 1.148000 47.058666 29.856250 19980 2 0.000000 -1 2.500000 1.148000 47.058666 29.856250 19981 2 0.000000 1 2.500000 58.548000 45.733070 33.368750 -19982 2 0.000000 -1.000000 2.500000 58.548000 45.733070 33.368750 +19982 2 0.000000 -1 2.500000 58.548000 45.733070 33.368750 19983 2 0.000000 1 2.500000 60.844000 41.756281 33.368750 19984 2 0.000000 -1 2.500000 60.844000 41.756281 33.368750 19985 2 0.000000 1 2.500000 63.140000 43.081877 36.881250 @@ -20003,7 +20003,7 @@ Atoms 19987 2 0.000000 1 2.500000 1.148000 47.058666 36.881250 19988 2 0.000000 -1 2.500000 1.148000 47.058666 36.881250 19989 2 0.000000 1 2.500000 58.548000 45.733070 40.393750 -19990 2 0.000000 -1.000000 2.500000 58.548000 45.733070 40.393750 +19990 2 0.000000 -1 2.500000 58.548000 45.733070 40.393750 19991 2 0.000000 1 2.500000 60.844000 41.756281 40.393750 19992 2 0.000000 -1 2.500000 60.844000 41.756281 40.393750 19993 2 0.000000 1 2.500000 63.140000 43.081877 43.906250 @@ -20011,7 +20011,7 @@ Atoms 19995 2 0.000000 1 2.500000 1.148000 47.058666 43.906250 19996 2 0.000000 -1 2.500000 1.148000 47.058666 43.906250 19997 2 0.000000 1 2.500000 58.548000 45.733070 47.418750 -19998 2 0.000000 -1.000000 2.500000 58.548000 45.733070 47.418750 +19998 2 0.000000 -1 2.500000 58.548000 45.733070 47.418750 19999 2 0.000000 1 2.500000 60.844000 41.756281 47.418750 20000 2 0.000000 -1 2.500000 60.844000 41.756281 47.418750 20001 2 0.000000 1 2.500000 63.140000 43.081877 50.931250 @@ -20019,7 +20019,7 @@ Atoms 20003 2 0.000000 1 2.500000 1.148000 47.058666 50.931250 20004 2 0.000000 -1 2.500000 1.148000 47.058666 50.931250 20005 2 0.000000 1 2.500000 58.548000 45.733070 54.443750 -20006 2 0.000000 -1.000000 2.500000 58.548000 45.733070 54.443750 +20006 2 0.000000 -1 2.500000 58.548000 45.733070 54.443750 20007 2 0.000000 1 2.500000 60.844000 41.756281 54.443750 20008 2 0.000000 -1 2.500000 60.844000 41.756281 54.443750 20009 2 0.000000 1 2.500000 63.140000 43.081877 57.956250 @@ -20027,7 +20027,7 @@ Atoms 20011 2 0.000000 1 2.500000 1.148000 47.058666 57.956250 20012 2 0.000000 -1 2.500000 1.148000 47.058666 57.956250 20013 2 0.000000 1 2.500000 58.548000 45.733070 61.468750 -20014 2 0.000000 -1.000000 2.500000 58.548000 45.733070 61.468750 +20014 2 0.000000 -1 2.500000 58.548000 45.733070 61.468750 20015 2 0.000000 1 2.500000 60.844000 41.756281 61.468750 20016 2 0.000000 -1 2.500000 60.844000 41.756281 61.468750 20017 2 0.000000 1 2.500000 63.140000 51.035454 1.756250 @@ -20035,7 +20035,7 @@ Atoms 20019 2 0.000000 1 2.500000 1.148000 55.012243 1.756250 20020 2 0.000000 -1 2.500000 1.148000 55.012243 1.756250 20021 2 0.000000 1 2.500000 58.548000 53.686647 5.268750 -20022 2 0.000000 -1.000000 2.500000 58.548000 53.686647 5.268750 +20022 2 0.000000 -1 2.500000 58.548000 53.686647 5.268750 20023 2 0.000000 1 2.500000 60.844000 49.709858 5.268750 20024 2 0.000000 -1 2.500000 60.844000 49.709858 5.268750 20025 2 0.000000 1 2.500000 63.140000 51.035454 8.781250 @@ -20043,7 +20043,7 @@ Atoms 20027 2 0.000000 1 2.500000 1.148000 55.012243 8.781250 20028 2 0.000000 -1 2.500000 1.148000 55.012243 8.781250 20029 2 0.000000 1 2.500000 58.548000 53.686647 12.293750 -20030 2 0.000000 -1.000000 2.500000 58.548000 53.686647 12.293750 +20030 2 0.000000 -1 2.500000 58.548000 53.686647 12.293750 20031 2 0.000000 1 2.500000 60.844000 49.709858 12.293750 20032 2 0.000000 -1 2.500000 60.844000 49.709858 12.293750 20033 2 0.000000 1 2.500000 63.140000 51.035454 15.806250 @@ -20051,7 +20051,7 @@ Atoms 20035 2 0.000000 1 2.500000 1.148000 55.012243 15.806250 20036 2 0.000000 -1 2.500000 1.148000 55.012243 15.806250 20037 2 0.000000 1 2.500000 58.548000 53.686647 19.318750 -20038 2 0.000000 -1.000000 2.500000 58.548000 53.686647 19.318750 +20038 2 0.000000 -1 2.500000 58.548000 53.686647 19.318750 20039 2 0.000000 1 2.500000 60.844000 49.709858 19.318750 20040 2 0.000000 -1 2.500000 60.844000 49.709858 19.318750 20041 2 0.000000 1 2.500000 63.140000 51.035454 22.831250 @@ -20059,7 +20059,7 @@ Atoms 20043 2 0.000000 1 2.500000 1.148000 55.012243 22.831250 20044 2 0.000000 -1 2.500000 1.148000 55.012243 22.831250 20045 2 0.000000 1 2.500000 58.548000 53.686647 26.343750 -20046 2 0.000000 -1.000000 2.500000 58.548000 53.686647 26.343750 +20046 2 0.000000 -1 2.500000 58.548000 53.686647 26.343750 20047 2 0.000000 1 2.500000 60.844000 49.709858 26.343750 20048 2 0.000000 -1 2.500000 60.844000 49.709858 26.343750 20049 2 0.000000 1 2.500000 63.140000 51.035454 29.856250 @@ -20067,7 +20067,7 @@ Atoms 20051 2 0.000000 1 2.500000 1.148000 55.012243 29.856250 20052 2 0.000000 -1 2.500000 1.148000 55.012243 29.856250 20053 2 0.000000 1 2.500000 58.548000 53.686647 33.368750 -20054 2 0.000000 -1.000000 2.500000 58.548000 53.686647 33.368750 +20054 2 0.000000 -1 2.500000 58.548000 53.686647 33.368750 20055 2 0.000000 1 2.500000 60.844000 49.709858 33.368750 20056 2 0.000000 -1 2.500000 60.844000 49.709858 33.368750 20057 2 0.000000 1 2.500000 63.140000 51.035454 36.881250 @@ -20075,7 +20075,7 @@ Atoms 20059 2 0.000000 1 2.500000 1.148000 55.012243 36.881250 20060 2 0.000000 -1 2.500000 1.148000 55.012243 36.881250 20061 2 0.000000 1 2.500000 58.548000 53.686647 40.393750 -20062 2 0.000000 -1.000000 2.500000 58.548000 53.686647 40.393750 +20062 2 0.000000 -1 2.500000 58.548000 53.686647 40.393750 20063 2 0.000000 1 2.500000 60.844000 49.709858 40.393750 20064 2 0.000000 -1 2.500000 60.844000 49.709858 40.393750 20065 2 0.000000 1 2.500000 63.140000 51.035454 43.906250 @@ -20083,7 +20083,7 @@ Atoms 20067 2 0.000000 1 2.500000 1.148000 55.012243 43.906250 20068 2 0.000000 -1 2.500000 1.148000 55.012243 43.906250 20069 2 0.000000 1 2.500000 58.548000 53.686647 47.418750 -20070 2 0.000000 -1.000000 2.500000 58.548000 53.686647 47.418750 +20070 2 0.000000 -1 2.500000 58.548000 53.686647 47.418750 20071 2 0.000000 1 2.500000 60.844000 49.709858 47.418750 20072 2 0.000000 -1 2.500000 60.844000 49.709858 47.418750 20073 2 0.000000 1 2.500000 63.140000 51.035454 50.931250 @@ -20091,7 +20091,7 @@ Atoms 20075 2 0.000000 1 2.500000 1.148000 55.012243 50.931250 20076 2 0.000000 -1 2.500000 1.148000 55.012243 50.931250 20077 2 0.000000 1 2.500000 58.548000 53.686647 54.443750 -20078 2 0.000000 -1.000000 2.500000 58.548000 53.686647 54.443750 +20078 2 0.000000 -1 2.500000 58.548000 53.686647 54.443750 20079 2 0.000000 1 2.500000 60.844000 49.709858 54.443750 20080 2 0.000000 -1 2.500000 60.844000 49.709858 54.443750 20081 2 0.000000 1 2.500000 63.140000 51.035454 57.956250 @@ -20099,7 +20099,7 @@ Atoms 20083 2 0.000000 1 2.500000 1.148000 55.012243 57.956250 20084 2 0.000000 -1 2.500000 1.148000 55.012243 57.956250 20085 2 0.000000 1 2.500000 58.548000 53.686647 61.468750 -20086 2 0.000000 -1.000000 2.500000 58.548000 53.686647 61.468750 +20086 2 0.000000 -1 2.500000 58.548000 53.686647 61.468750 20087 2 0.000000 1 2.500000 60.844000 49.709858 61.468750 20088 2 0.000000 -1 2.500000 60.844000 49.709858 61.468750 20089 2 0.000000 1 2.500000 63.140000 58.989032 1.756250 @@ -20107,7 +20107,7 @@ Atoms 20091 2 0.000000 1 2.500000 1.148000 62.965820 1.756250 20092 2 0.000000 -1 2.500000 1.148000 62.965820 1.756250 20093 2 0.000000 1 2.500000 58.548000 61.640224 5.268750 -20094 2 0.000000 -1.000000 2.500000 58.548000 61.640224 5.268750 +20094 2 0.000000 -1 2.500000 58.548000 61.640224 5.268750 20095 2 0.000000 1 2.500000 60.844000 57.663435 5.268750 20096 2 0.000000 -1 2.500000 60.844000 57.663435 5.268750 20097 2 0.000000 1 2.500000 63.140000 58.989032 8.781250 @@ -20115,7 +20115,7 @@ Atoms 20099 2 0.000000 1 2.500000 1.148000 62.965820 8.781250 20100 2 0.000000 -1 2.500000 1.148000 62.965820 8.781250 20101 2 0.000000 1 2.500000 58.548000 61.640224 12.293750 -20102 2 0.000000 -1.000000 2.500000 58.548000 61.640224 12.293750 +20102 2 0.000000 -1 2.500000 58.548000 61.640224 12.293750 20103 2 0.000000 1 2.500000 60.844000 57.663435 12.293750 20104 2 0.000000 -1 2.500000 60.844000 57.663435 12.293750 20105 2 0.000000 1 2.500000 63.140000 58.989032 15.806250 @@ -20123,7 +20123,7 @@ Atoms 20107 2 0.000000 1 2.500000 1.148000 62.965820 15.806250 20108 2 0.000000 -1 2.500000 1.148000 62.965820 15.806250 20109 2 0.000000 1 2.500000 58.548000 61.640224 19.318750 -20110 2 0.000000 -1.000000 2.500000 58.548000 61.640224 19.318750 +20110 2 0.000000 -1 2.500000 58.548000 61.640224 19.318750 20111 2 0.000000 1 2.500000 60.844000 57.663435 19.318750 20112 2 0.000000 -1 2.500000 60.844000 57.663435 19.318750 20113 2 0.000000 1 2.500000 63.140000 58.989032 22.831250 @@ -20131,7 +20131,7 @@ Atoms 20115 2 0.000000 1 2.500000 1.148000 62.965820 22.831250 20116 2 0.000000 -1 2.500000 1.148000 62.965820 22.831250 20117 2 0.000000 1 2.500000 58.548000 61.640224 26.343750 -20118 2 0.000000 -1.000000 2.500000 58.548000 61.640224 26.343750 +20118 2 0.000000 -1 2.500000 58.548000 61.640224 26.343750 20119 2 0.000000 1 2.500000 60.844000 57.663435 26.343750 20120 2 0.000000 -1 2.500000 60.844000 57.663435 26.343750 20121 2 0.000000 1 2.500000 63.140000 58.989032 29.856250 @@ -20139,7 +20139,7 @@ Atoms 20123 2 0.000000 1 2.500000 1.148000 62.965820 29.856250 20124 2 0.000000 -1 2.500000 1.148000 62.965820 29.856250 20125 2 0.000000 1 2.500000 58.548000 61.640224 33.368750 -20126 2 0.000000 -1.000000 2.500000 58.548000 61.640224 33.368750 +20126 2 0.000000 -1 2.500000 58.548000 61.640224 33.368750 20127 2 0.000000 1 2.500000 60.844000 57.663435 33.368750 20128 2 0.000000 -1 2.500000 60.844000 57.663435 33.368750 20129 2 0.000000 1 2.500000 63.140000 58.989032 36.881250 @@ -20147,7 +20147,7 @@ Atoms 20131 2 0.000000 1 2.500000 1.148000 62.965820 36.881250 20132 2 0.000000 -1 2.500000 1.148000 62.965820 36.881250 20133 2 0.000000 1 2.500000 58.548000 61.640224 40.393750 -20134 2 0.000000 -1.000000 2.500000 58.548000 61.640224 40.393750 +20134 2 0.000000 -1 2.500000 58.548000 61.640224 40.393750 20135 2 0.000000 1 2.500000 60.844000 57.663435 40.393750 20136 2 0.000000 -1 2.500000 60.844000 57.663435 40.393750 20137 2 0.000000 1 2.500000 63.140000 58.989032 43.906250 @@ -20155,7 +20155,7 @@ Atoms 20139 2 0.000000 1 2.500000 1.148000 62.965820 43.906250 20140 2 0.000000 -1 2.500000 1.148000 62.965820 43.906250 20141 2 0.000000 1 2.500000 58.548000 61.640224 47.418750 -20142 2 0.000000 -1.000000 2.500000 58.548000 61.640224 47.418750 +20142 2 0.000000 -1 2.500000 58.548000 61.640224 47.418750 20143 2 0.000000 1 2.500000 60.844000 57.663435 47.418750 20144 2 0.000000 -1 2.500000 60.844000 57.663435 47.418750 20145 2 0.000000 1 2.500000 63.140000 58.989032 50.931250 @@ -20163,7 +20163,7 @@ Atoms 20147 2 0.000000 1 2.500000 1.148000 62.965820 50.931250 20148 2 0.000000 -1 2.500000 1.148000 62.965820 50.931250 20149 2 0.000000 1 2.500000 58.548000 61.640224 54.443750 -20150 2 0.000000 -1.000000 2.500000 58.548000 61.640224 54.443750 +20150 2 0.000000 -1 2.500000 58.548000 61.640224 54.443750 20151 2 0.000000 1 2.500000 60.844000 57.663435 54.443750 20152 2 0.000000 -1 2.500000 60.844000 57.663435 54.443750 20153 2 0.000000 1 2.500000 63.140000 58.989032 57.956250 @@ -20171,6 +20171,6 @@ Atoms 20155 2 0.000000 1 2.500000 1.148000 62.965820 57.956250 20156 2 0.000000 -1 2.500000 1.148000 62.965820 57.956250 20157 2 0.000000 1 2.500000 58.548000 61.640224 61.468750 -20158 2 0.000000 -1.000000 2.500000 58.548000 61.640224 61.468750 +20158 2 0.000000 -1 2.500000 58.548000 61.640224 61.468750 20159 2 0.000000 1 2.500000 60.844000 57.663435 61.468750 20160 2 0.000000 -1 2.500000 60.844000 57.663435 61.468750 diff --git a/examples/USER/misc/bond_react/tiny_nylon/in.tiny_nylon b/examples/USER/misc/bond_react/tiny_nylon/in.tiny_nylon.stabilized similarity index 88% rename from examples/USER/misc/bond_react/tiny_nylon/in.tiny_nylon rename to examples/USER/misc/bond_react/tiny_nylon/in.tiny_nylon.stabilized index 73cb2eb27031a7a5798dc53c50bd9160e9794eb3..b152dec00ae6307159939e4f35f521b5ed9b7ef9 100644 --- a/examples/USER/misc/bond_react/tiny_nylon/in.tiny_nylon +++ b/examples/USER/misc/bond_react/tiny_nylon/in.tiny_nylon.stabilized @@ -38,6 +38,8 @@ fix myrxns all bond/react stabilization yes statted_grp .03 & fix 1 statted_grp_REACT nvt temp 300 300 100 +# optionally, you can customize behavior of reacting atoms, +# by using the internally-created 'bond_react_MASTER_group', like so: fix 4 bond_react_MASTER_group temp/rescale 1 300 300 10 1 thermo_style custom step temp press density f_myrxns[1] f_myrxns[2] diff --git a/examples/USER/misc/bond_react/tiny_nylon/in.tiny_nylon.unstabilized b/examples/USER/misc/bond_react/tiny_nylon/in.tiny_nylon.unstabilized new file mode 100644 index 0000000000000000000000000000000000000000..1e5a4938211a2a6c83c6b8180467b7da153c2d49 --- /dev/null +++ b/examples/USER/misc/bond_react/tiny_nylon/in.tiny_nylon.unstabilized @@ -0,0 +1,48 @@ +# two monomer nylon example +# reaction produces a condensed water molecule + +units real + +boundary p p p + +atom_style full + +kspace_style pppm 1.0e-4 + +pair_style lj/class2/coul/long 8.5 + +angle_style class2 + +bond_style class2 + +dihedral_style class2 + +improper_style class2 + +read_data tiny_nylon.data + +velocity all create 300.0 4928459 dist gaussian + +molecule mol1 rxn1_stp1_unreacted.data_template +molecule mol2 rxn1_stp1_reacted.data_template +molecule mol3 rxn1_stp2_unreacted.data_template +molecule mol4 rxn1_stp2_reacted.data_template + +thermo 50 + +# dump 1 all xyz 1 test_vis.xyz + +fix myrxns all bond/react stabilization no & + react rxn1 all 1 0.0 2.9 mol1 mol2 rxn1_stp1_map & + react rxn2 all 1 0.0 5.0 mol3 mol4 rxn1_stp2_map + +fix 1 all nve/limit .03 + +thermo_style custom step temp press density f_myrxns[1] f_myrxns[2] + +# restart 100 restart1 restart2 + +run 1000 + +# write_restart restart_longrun +# write_data restart_longrun.data diff --git a/examples/USER/misc/bond_react/tiny_nylon/log.20Apr18.tiny_nylon.g++.1 b/examples/USER/misc/bond_react/tiny_nylon/log.20Apr18.tiny_nylon.g++.1 deleted file mode 100644 index 344439f94c5906e1fc7417921b89434ae0a7b8b5..0000000000000000000000000000000000000000 --- a/examples/USER/misc/bond_react/tiny_nylon/log.20Apr18.tiny_nylon.g++.1 +++ /dev/null @@ -1,370 +0,0 @@ -LAMMPS (20 Apr 2018) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) - using 1 OpenMP thread(s) per MPI task -# two monomer nylon example -# reaction produces a condensed water molecule - -units real - -boundary p p p - -atom_style full - -kspace_style pppm 1.0e-4 - -pair_style lj/class2/coul/long 8.5 - -angle_style class2 - -bond_style class2 - -dihedral_style class2 - -improper_style class2 - -read_data tiny_nylon.data - orthogonal box = (-25 -25 -25) to (25 25 25) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 44 atoms - reading velocities ... - 44 velocities - scanning bonds ... - 9 = max bonds/atom - scanning angles ... - 21 = max angles/atom - scanning dihedrals ... - 29 = max dihedrals/atom - scanning impropers ... - 29 = max impropers/atom - reading bonds ... - 42 bonds - reading angles ... - 74 angles - reading dihedrals ... - 100 dihedrals - reading impropers ... - 44 impropers - 4 = max # of 1-2 neighbors - 6 = max # of 1-3 neighbors - 12 = max # of 1-4 neighbors - 41 = max # of special neighbors - -velocity all create 300.0 4928459 dist gaussian - -molecule mol1 rxn1_stp1_unreacted.data_template -Read molecule mol1: - 18 atoms with max type 8 - 16 bonds with max type 14 - 25 angles with max type 28 - 23 dihedrals with max type 36 - 14 impropers with max type 11 -molecule mol2 rxn1_stp1_reacted.data_template -Read molecule mol2: - 18 atoms with max type 9 - 17 bonds with max type 13 - 31 angles with max type 27 - 39 dihedrals with max type 33 - 20 impropers with max type 1 -molecule mol3 rxn1_stp2_unreacted.data_template -Read molecule mol3: - 15 atoms with max type 9 - 14 bonds with max type 13 - 25 angles with max type 27 - 30 dihedrals with max type 33 - 16 impropers with max type 1 -molecule mol4 rxn1_stp2_reacted.data_template -Read molecule mol4: - 15 atoms with max type 11 - 13 bonds with max type 15 - 19 angles with max type 29 - 16 dihedrals with max type 32 - 10 impropers with max type 13 - -thermo 50 - -# dump 1 all xyz 1 test_vis.xyz - -fix myrxns all bond/react stabilization yes statted_grp .03 react rxn1 all 1 0.0 2.9 mol1 mol2 rxn1_stp1_map react rxn2 all 1 0.0 5.0 mol3 mol4 rxn1_stp2_map -WARNING: An atom in 'react #1' changes bond connectivity but not atom type (../fix_bond_react.cpp:1489) -WARNING: An atom in 'react #2' changes bond connectivity but not atom type (../fix_bond_react.cpp:1489) -dynamic group bond_react_MASTER_group defined -dynamic group statted_grp defined -dynamic group bond_react_MASTER_group defined -dynamic group statted_grp defined - -fix 1 statted_grp nvt temp 300 300 100 - -fix 4 bond_react_MASTER_group temp/rescale 1 300 300 10 1 - -thermo_style custom step temp press density f_myrxns[1] f_myrxns[2] - -# restart 100 restart1 restart2 - -run 10000 -PPPM initialization ... - using 12-bit tables for long-range coulomb (../kspace.cpp:321) - G vector (1/distance) = 0.0534597 - grid = 2 2 2 - stencil order = 5 - estimated absolute RMS force accuracy = 0.0402256 - estimated relative force accuracy = 0.000121138 - using double precision FFTs - 3d grid and FFT values/proc = 343 8 -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 10.5 - ghost atom cutoff = 10.5 - binsize = 5.25, bins = 10 10 10 - 2 neighbor lists, perpetual/occasional/extra = 1 1 0 - (1) pair lj/class2/coul/long, perpetual - attributes: half, newton on - pair build: half/bin/newton - stencil: half/bin/3d/newton - bin: standard - (2) fix bond/react, occasional, copy from (1) - attributes: half, newton on - pair build: copy - stencil: none - bin: none -WARNING: Inconsistent image flags (../domain.cpp:786) -Per MPI rank memory allocation (min/avg/max) = 33.34 | 33.34 | 33.34 Mbytes -Step Temp Press Density f_myrxns[1] f_myrxns[2] - 0 300 346.78165 0.0034851739 0 0 - 50 296.70408 -51.30066 0.0034851739 1 0 - 100 274.25324 46.715512 0.0034851739 1 1 - 150 471.61579 31.321598 0.0034851739 1 1 - 200 362.87766 42.061118 0.0034851739 1 1 - 250 367.58058 65.303109 0.0034851739 1 1 - 300 372.38236 -52.421725 0.0034851739 1 1 - 350 297.69957 17.869945 0.0034851739 1 1 - 400 258.30433 49.19156 0.0034851739 1 1 - 450 253.34384 -5.8162637 0.0034851739 1 1 - 500 269.96465 -43.337517 0.0034851739 1 1 - 550 303.23718 10.180246 0.0034851739 1 1 - 600 329.59579 -48.97461 0.0034851739 1 1 - 650 350.42568 50.983183 0.0034851739 1 1 - 700 342.03272 35.43465 0.0034851739 1 1 - 750 269.23405 -41.873166 0.0034851739 1 1 - 800 245.15025 13.953092 0.0034851739 1 1 - 850 257.85421 -3.1492141 0.0034851739 1 1 - 900 316.15644 7.7798301 0.0034851739 1 1 - 950 299.9124 -15.77014 0.0034851739 1 1 - 1000 302.89968 -17.049693 0.0034851739 1 1 - 1050 308.91651 71.84632 0.0034851739 1 1 - 1100 348.43932 -18.742012 0.0034851739 1 1 - 1150 309.03036 50.536311 0.0034851739 1 1 - 1200 318.9761 -16.905746 0.0034851739 1 1 - 1250 320.42806 -0.057975092 0.0034851739 1 1 - 1300 289.7824 18.200772 0.0034851739 1 1 - 1350 284.79836 -9.1978427 0.0034851739 1 1 - 1400 325.43292 42.082833 0.0034851739 1 1 - 1450 261.5041 -37.823325 0.0034851739 1 1 - 1500 298.88723 -5.1647385 0.0034851739 1 1 - 1550 291.37403 -7.7764201 0.0034851739 1 1 - 1600 293.83475 22.2458 0.0034851739 1 1 - 1650 293.80611 24.202512 0.0034851739 1 1 - 1700 291.70205 -23.397884 0.0034851739 1 1 - 1750 292.32437 -10.671214 0.0034851739 1 1 - 1800 302.01367 -11.671025 0.0034851739 1 1 - 1850 322.1651 24.438331 0.0034851739 1 1 - 1900 310.45076 45.343592 0.0034851739 1 1 - 1950 325.91745 -19.847809 0.0034851739 1 1 - 2000 276.89662 63.387098 0.0034851739 1 1 - 2050 311.33783 -24.683247 0.0034851739 1 1 - 2100 346.2336 -27.526891 0.0034851739 1 1 - 2150 345.30604 -15.722411 0.0034851739 1 1 - 2200 346.7718 -17.857633 0.0034851739 1 1 - 2250 304.28676 -1.9965581 0.0034851739 1 1 - 2300 322.56372 -31.786868 0.0034851739 1 1 - 2350 282.64326 6.1982735 0.0034851739 1 1 - 2400 286.65759 -63.207781 0.0034851739 1 1 - 2450 257.05528 32.931491 0.0034851739 1 1 - 2500 283.64386 26.912373 0.0034851739 1 1 - 2550 299.54005 27.277039 0.0034851739 1 1 - 2600 283.92503 14.660972 0.0034851739 1 1 - 2650 321.93453 -18.977358 0.0034851739 1 1 - 2700 376.7189 31.826935 0.0034851739 1 1 - 2750 372.20075 -32.821697 0.0034851739 1 1 - 2800 361.40604 83.035183 0.0034851739 1 1 - 2850 332.27269 -23.927452 0.0034851739 1 1 - 2900 331.14638 -0.12328446 0.0034851739 1 1 - 2950 303.67489 -24.078857 0.0034851739 1 1 - 3000 311.40462 21.563537 0.0034851739 1 1 - 3050 284.72849 -23.849667 0.0034851739 1 1 - 3100 303.48477 39.347763 0.0034851739 1 1 - 3150 264.2739 -0.22299879 0.0034851739 1 1 - 3200 300.03351 31.545323 0.0034851739 1 1 - 3250 288.56663 5.7225228 0.0034851739 1 1 - 3300 200.13238 -31.239655 0.0034851739 1 1 - 3350 231.32512 16.631728 0.0034851739 1 1 - 3400 260.57402 2.1717992 0.0034851739 1 1 - 3450 301.47128 -42.210623 0.0034851739 1 1 - 3500 321.77414 40.074365 0.0034851739 1 1 - 3550 353.21858 28.387783 0.0034851739 1 1 - 3600 331.45989 -57.800858 0.0034851739 1 1 - 3650 303.88123 44.86596 0.0034851739 1 1 - 3700 329.73833 -0.80615652 0.0034851739 1 1 - 3750 297.55588 -0.49626039 0.0034851739 1 1 - 3800 286.38794 -10.010003 0.0034851739 1 1 - 3850 290.17417 -43.51187 0.0034851739 1 1 - 3900 247.88933 51.23735 0.0034851739 1 1 - 3950 332.31324 -18.194985 0.0034851739 1 1 - 4000 325.56802 18.402825 0.0034851739 1 1 - 4050 338.37593 36.430977 0.0034851739 1 1 - 4100 370.95478 39.290285 0.0034851739 1 1 - 4150 348.47859 -7.0779678 0.0034851739 1 1 - 4200 241.30632 -33.371788 0.0034851739 1 1 - 4250 242.17258 -9.986197 0.0034851739 1 1 - 4300 300.85311 -7.9244294 0.0034851739 1 1 - 4350 273.15684 -21.257283 0.0034851739 1 1 - 4400 305.77463 -5.8720722 0.0034851739 1 1 - 4450 314.97697 45.0373 0.0034851739 1 1 - 4500 310.77723 16.958773 0.0034851739 1 1 - 4550 302.1742 12.156862 0.0034851739 1 1 - 4600 319.74799 6.84889 0.0034851739 1 1 - 4650 270.86805 -13.767905 0.0034851739 1 1 - 4700 249.81731 -31.197487 0.0034851739 1 1 - 4750 285.86481 -9.8916364 0.0034851739 1 1 - 4800 233.98321 7.1338571 0.0034851739 1 1 - 4850 302.60551 49.262889 0.0034851739 1 1 - 4900 316.55056 34.663247 0.0034851739 1 1 - 4950 357.32741 11.583006 0.0034851739 1 1 - 5000 400.21045 -8.1781061 0.0034851739 1 1 - 5050 390.01845 -20.490275 0.0034851739 1 1 - 5100 378.84247 -41.328757 0.0034851739 1 1 - 5150 324.02038 -15.023862 0.0034851739 1 1 - 5200 262.08429 10.937354 0.0034851739 1 1 - 5250 255.75508 16.381455 0.0034851739 1 1 - 5300 277.84989 40.68232 0.0034851739 1 1 - 5350 302.92832 9.1989494 0.0034851739 1 1 - 5400 283.7196 -1.6584671 0.0034851739 1 1 - 5450 300.71266 -4.7030295 0.0034851739 1 1 - 5500 343.5499 -0.30550044 0.0034851739 1 1 - 5550 369.51271 21.691649 0.0034851739 1 1 - 5600 372.69789 -38.67994 0.0034851739 1 1 - 5650 327.41266 11.352137 0.0034851739 1 1 - 5700 278.98614 -23.827304 0.0034851739 1 1 - 5750 308.30054 -20.756187 0.0034851739 1 1 - 5800 341.45594 28.058441 0.0034851739 1 1 - 5850 322.97844 -10.731921 0.0034851739 1 1 - 5900 304.53591 32.825279 0.0034851739 1 1 - 5950 287.1752 -36.780091 0.0034851739 1 1 - 6000 296.52681 18.781896 0.0034851739 1 1 - 6050 314.25442 15.992829 0.0034851739 1 1 - 6100 313.86576 3.4342714 0.0034851739 1 1 - 6150 325.64196 32.392039 0.0034851739 1 1 - 6200 367.42931 -27.160706 0.0034851739 1 1 - 6250 369.30798 39.020934 0.0034851739 1 1 - 6300 328.92285 -23.175157 0.0034851739 1 1 - 6350 305.63077 4.9024453 0.0034851739 1 1 - 6400 241.70341 -13.676629 0.0034851739 1 1 - 6450 265.66717 2.40612 0.0034851739 1 1 - 6500 249.36037 13.420255 0.0034851739 1 1 - 6550 294.53814 10.853462 0.0034851739 1 1 - 6600 308.2025 18.995308 0.0034851739 1 1 - 6650 305.43797 -49.56785 0.0034851739 1 1 - 6700 320.27344 11.336281 0.0034851739 1 1 - 6750 321.78666 -23.463899 0.0034851739 1 1 - 6800 303.40388 7.6224553 0.0034851739 1 1 - 6850 297.18966 51.52256 0.0034851739 1 1 - 6900 284.18909 -8.4947203 0.0034851739 1 1 - 6950 331.03663 13.233655 0.0034851739 1 1 - 7000 311.37928 -43.265479 0.0034851739 1 1 - 7050 286.81661 -14.174683 0.0034851739 1 1 - 7100 302.84119 12.048954 0.0034851739 1 1 - 7150 297.19357 -43.111968 0.0034851739 1 1 - 7200 332.47359 26.048249 0.0034851739 1 1 - 7250 262.70677 41.176242 0.0034851739 1 1 - 7300 250.61405 -23.413982 0.0034851739 1 1 - 7350 296.91117 35.88133 0.0034851739 1 1 - 7400 245.09229 -13.447194 0.0034851739 1 1 - 7450 272.28131 -23.322585 0.0034851739 1 1 - 7500 209.04985 13.871239 0.0034851739 1 1 - 7550 255.00955 4.9325621 0.0034851739 1 1 - 7600 312.30937 -37.368274 0.0034851739 1 1 - 7650 305.65903 55.245496 0.0034851739 1 1 - 7700 325.09504 -18.347711 0.0034851739 1 1 - 7750 363.28282 -22.479686 0.0034851739 1 1 - 7800 350.17429 26.849547 0.0034851739 1 1 - 7850 271.70853 -17.764575 0.0034851739 1 1 - 7900 272.66484 -11.701967 0.0034851739 1 1 - 7950 298.60202 -12.765675 0.0034851739 1 1 - 8000 274.58852 49.641532 0.0034851739 1 1 - 8050 304.72347 -0.55414183 0.0034851739 1 1 - 8100 328.30757 -39.861301 0.0034851739 1 1 - 8150 406.67601 2.8999409 0.0034851739 1 1 - 8200 332.20083 -51.217399 0.0034851739 1 1 - 8250 354.50609 53.128769 0.0034851739 1 1 - 8300 337.2758 20.68562 0.0034851739 1 1 - 8350 361.89708 -54.185869 0.0034851739 1 1 - 8400 305.63496 24.058529 0.0034851739 1 1 - 8450 303.27461 4.304683 0.0034851739 1 1 - 8500 253.53694 -10.909021 0.0034851739 1 1 - 8550 277.03017 23.241479 0.0034851739 1 1 - 8600 291.41844 -22.240665 0.0034851739 1 1 - 8650 307.85368 31.919587 0.0034851739 1 1 - 8700 309.19724 0.53529642 0.0034851739 1 1 - 8750 354.6583 11.565515 0.0034851739 1 1 - 8800 329.78598 19.5996 0.0034851739 1 1 - 8850 240.79198 21.803515 0.0034851739 1 1 - 8900 318.40749 -59.816923 0.0034851739 1 1 - 8950 308.47211 -57.808635 0.0034851739 1 1 - 9000 271.51207 50.943482 0.0034851739 1 1 - 9050 249.4005 6.7529187 0.0034851739 1 1 - 9100 221.8772 47.196092 0.0034851739 1 1 - 9150 297.9351 4.0058184 0.0034851739 1 1 - 9200 274.85051 -24.774393 0.0034851739 1 1 - 9250 336.04757 5.3799028 0.0034851739 1 1 - 9300 380.44956 -22.389381 0.0034851739 1 1 - 9350 336.9824 23.050616 0.0034851739 1 1 - 9400 304.46425 32.530218 0.0034851739 1 1 - 9450 317.55591 -22.265425 0.0034851739 1 1 - 9500 323.70901 -7.0159787 0.0034851739 1 1 - 9550 316.07308 28.062131 0.0034851739 1 1 - 9600 262.74608 -0.78519192 0.0034851739 1 1 - 9650 271.55045 -21.430123 0.0034851739 1 1 - 9700 239.6022 14.483637 0.0034851739 1 1 - 9750 338.1437 -0.72765302 0.0034851739 1 1 - 9800 334.50189 19.495144 0.0034851739 1 1 - 9850 354.87554 19.272719 0.0034851739 1 1 - 9900 334.02141 -22.393457 0.0034851739 1 1 - 9950 293.63651 19.178873 0.0034851739 1 1 - 10000 319.81736 21.904414 0.0034851739 1 1 -Loop time of 1.84987 on 1 procs for 10000 steps with 44 atoms - -Performance: 467.059 ns/day, 0.051 hours/ns, 5405.774 timesteps/s -99.5% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.26152 | 0.26152 | 0.26152 | 0.0 | 14.14 -Bond | 0.74069 | 0.74069 | 0.74069 | 0.0 | 40.04 -Kspace | 0.30505 | 0.30505 | 0.30505 | 0.0 | 16.49 -Neigh | 0.39991 | 0.39991 | 0.39991 | 0.0 | 21.62 -Comm | 0.02261 | 0.02261 | 0.02261 | 0.0 | 1.22 -Output | 0.0034585 | 0.0034585 | 0.0034585 | 0.0 | 0.19 -Modify | 0.099979 | 0.099979 | 0.099979 | 0.0 | 5.40 -Other | | 0.01666 | | | 0.90 - -Nlocal: 44 ave 44 max 44 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 44 ave 44 max 44 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 823 ave 823 max 823 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 823 -Ave neighs/atom = 18.7045 -Ave special neighs/atom = 9.77273 -Neighbor list builds = 10000 -Dangerous builds = 0 - -# write_restart restart_longrun -# write_data restart_longrun.data - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:00:01 diff --git a/examples/USER/misc/bond_react/tiny_nylon/log.20Apr18.tiny_nylon.g++.4 b/examples/USER/misc/bond_react/tiny_nylon/log.20Apr18.tiny_nylon.g++.4 deleted file mode 100644 index 377781f48f7091dbc910d9ce1ab0f98723abb7bb..0000000000000000000000000000000000000000 --- a/examples/USER/misc/bond_react/tiny_nylon/log.20Apr18.tiny_nylon.g++.4 +++ /dev/null @@ -1,370 +0,0 @@ -LAMMPS (20 Apr 2018) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) - using 1 OpenMP thread(s) per MPI task -# two monomer nylon example -# reaction produces a condensed water molecule - -units real - -boundary p p p - -atom_style full - -kspace_style pppm 1.0e-4 - -pair_style lj/class2/coul/long 8.5 - -angle_style class2 - -bond_style class2 - -dihedral_style class2 - -improper_style class2 - -read_data tiny_nylon.data - orthogonal box = (-25 -25 -25) to (25 25 25) - 1 by 2 by 2 MPI processor grid - reading atoms ... - 44 atoms - reading velocities ... - 44 velocities - scanning bonds ... - 9 = max bonds/atom - scanning angles ... - 21 = max angles/atom - scanning dihedrals ... - 29 = max dihedrals/atom - scanning impropers ... - 29 = max impropers/atom - reading bonds ... - 42 bonds - reading angles ... - 74 angles - reading dihedrals ... - 100 dihedrals - reading impropers ... - 44 impropers - 4 = max # of 1-2 neighbors - 6 = max # of 1-3 neighbors - 12 = max # of 1-4 neighbors - 41 = max # of special neighbors - -velocity all create 300.0 4928459 dist gaussian - -molecule mol1 rxn1_stp1_unreacted.data_template -Read molecule mol1: - 18 atoms with max type 8 - 16 bonds with max type 14 - 25 angles with max type 28 - 23 dihedrals with max type 36 - 14 impropers with max type 11 -molecule mol2 rxn1_stp1_reacted.data_template -Read molecule mol2: - 18 atoms with max type 9 - 17 bonds with max type 13 - 31 angles with max type 27 - 39 dihedrals with max type 33 - 20 impropers with max type 1 -molecule mol3 rxn1_stp2_unreacted.data_template -Read molecule mol3: - 15 atoms with max type 9 - 14 bonds with max type 13 - 25 angles with max type 27 - 30 dihedrals with max type 33 - 16 impropers with max type 1 -molecule mol4 rxn1_stp2_reacted.data_template -Read molecule mol4: - 15 atoms with max type 11 - 13 bonds with max type 15 - 19 angles with max type 29 - 16 dihedrals with max type 32 - 10 impropers with max type 13 - -thermo 50 - -# dump 1 all xyz 1 test_vis.xyz - -fix myrxns all bond/react stabilization yes statted_grp .03 react rxn1 all 1 0.0 2.9 mol1 mol2 rxn1_stp1_map react rxn2 all 1 0.0 5.0 mol3 mol4 rxn1_stp2_map -WARNING: An atom in 'react #1' changes bond connectivity but not atom type (../fix_bond_react.cpp:1489) -WARNING: An atom in 'react #2' changes bond connectivity but not atom type (../fix_bond_react.cpp:1489) -dynamic group bond_react_MASTER_group defined -dynamic group statted_grp defined -dynamic group bond_react_MASTER_group defined -dynamic group statted_grp defined - -fix 1 statted_grp nvt temp 300 300 100 - -fix 4 bond_react_MASTER_group temp/rescale 1 300 300 10 1 - -thermo_style custom step temp press density f_myrxns[1] f_myrxns[2] - -# restart 100 restart1 restart2 - -run 10000 -PPPM initialization ... - using 12-bit tables for long-range coulomb (../kspace.cpp:321) - G vector (1/distance) = 0.0534597 - grid = 2 2 2 - stencil order = 5 - estimated absolute RMS force accuracy = 0.0402256 - estimated relative force accuracy = 0.000121138 - using double precision FFTs - 3d grid and FFT values/proc = 252 2 -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 10.5 - ghost atom cutoff = 10.5 - binsize = 5.25, bins = 10 10 10 - 2 neighbor lists, perpetual/occasional/extra = 1 1 0 - (1) pair lj/class2/coul/long, perpetual - attributes: half, newton on - pair build: half/bin/newton - stencil: half/bin/3d/newton - bin: standard - (2) fix bond/react, occasional, copy from (1) - attributes: half, newton on - pair build: copy - stencil: none - bin: none -WARNING: Inconsistent image flags (../domain.cpp:786) -Per MPI rank memory allocation (min/avg/max) = 33.34 | 33.69 | 34.37 Mbytes -Step Temp Press Density f_myrxns[1] f_myrxns[2] - 0 300 346.78165 0.0034851739 0 0 - 50 296.70408 -51.30066 0.0034851739 1 0 - 100 274.25324 46.715512 0.0034851739 1 1 - 150 471.61579 31.321598 0.0034851739 1 1 - 200 362.87766 42.061118 0.0034851739 1 1 - 250 367.58058 65.303109 0.0034851739 1 1 - 300 372.38236 -52.421725 0.0034851739 1 1 - 350 297.69957 17.869945 0.0034851739 1 1 - 400 258.30433 49.19156 0.0034851739 1 1 - 450 253.34384 -5.8162637 0.0034851739 1 1 - 500 269.96465 -43.337517 0.0034851739 1 1 - 550 303.23718 10.180246 0.0034851739 1 1 - 600 329.59579 -48.97461 0.0034851739 1 1 - 650 350.42568 50.983183 0.0034851739 1 1 - 700 342.03272 35.43465 0.0034851739 1 1 - 750 269.23405 -41.873166 0.0034851739 1 1 - 800 245.15025 13.953092 0.0034851739 1 1 - 850 257.85421 -3.1492141 0.0034851739 1 1 - 900 316.15644 7.7798301 0.0034851739 1 1 - 950 299.9124 -15.77014 0.0034851739 1 1 - 1000 302.89968 -17.049693 0.0034851739 1 1 - 1050 308.91651 71.84632 0.0034851739 1 1 - 1100 348.43932 -18.742012 0.0034851739 1 1 - 1150 309.03036 50.536311 0.0034851739 1 1 - 1200 318.9761 -16.905746 0.0034851739 1 1 - 1250 320.42806 -0.057975092 0.0034851739 1 1 - 1300 289.7824 18.200772 0.0034851739 1 1 - 1350 284.79836 -9.1978427 0.0034851739 1 1 - 1400 325.43292 42.082833 0.0034851739 1 1 - 1450 261.5041 -37.823325 0.0034851739 1 1 - 1500 298.88723 -5.1647385 0.0034851739 1 1 - 1550 291.37403 -7.7764201 0.0034851739 1 1 - 1600 293.83475 22.2458 0.0034851739 1 1 - 1650 293.80611 24.202512 0.0034851739 1 1 - 1700 291.70205 -23.397884 0.0034851739 1 1 - 1750 292.32437 -10.671214 0.0034851739 1 1 - 1800 302.01367 -11.671025 0.0034851739 1 1 - 1850 322.1651 24.438331 0.0034851739 1 1 - 1900 310.45076 45.343592 0.0034851739 1 1 - 1950 325.91745 -19.847809 0.0034851739 1 1 - 2000 276.89662 63.387098 0.0034851739 1 1 - 2050 311.33783 -24.683247 0.0034851739 1 1 - 2100 346.2336 -27.526891 0.0034851739 1 1 - 2150 345.30604 -15.722411 0.0034851739 1 1 - 2200 346.7718 -17.857633 0.0034851739 1 1 - 2250 304.28676 -1.9965581 0.0034851739 1 1 - 2300 322.56372 -31.786868 0.0034851739 1 1 - 2350 282.64326 6.1982735 0.0034851739 1 1 - 2400 286.65759 -63.207781 0.0034851739 1 1 - 2450 257.05528 32.931491 0.0034851739 1 1 - 2500 283.64386 26.912373 0.0034851739 1 1 - 2550 299.54005 27.277039 0.0034851739 1 1 - 2600 283.92503 14.660972 0.0034851739 1 1 - 2650 321.93453 -18.977358 0.0034851739 1 1 - 2700 376.7189 31.826935 0.0034851739 1 1 - 2750 372.20075 -32.821697 0.0034851739 1 1 - 2800 361.40604 83.035183 0.0034851739 1 1 - 2850 332.27269 -23.927452 0.0034851739 1 1 - 2900 331.14638 -0.12328446 0.0034851739 1 1 - 2950 303.67489 -24.078857 0.0034851739 1 1 - 3000 311.40462 21.563537 0.0034851739 1 1 - 3050 284.72849 -23.849667 0.0034851739 1 1 - 3100 303.48477 39.347763 0.0034851739 1 1 - 3150 264.2739 -0.22299878 0.0034851739 1 1 - 3200 300.03351 31.545323 0.0034851739 1 1 - 3250 288.56663 5.7225229 0.0034851739 1 1 - 3300 200.13238 -31.239655 0.0034851739 1 1 - 3350 231.32512 16.631728 0.0034851739 1 1 - 3400 260.57402 2.1717992 0.0034851739 1 1 - 3450 301.47128 -42.210623 0.0034851739 1 1 - 3500 321.77414 40.074365 0.0034851739 1 1 - 3550 353.21858 28.387783 0.0034851739 1 1 - 3600 331.45989 -57.800858 0.0034851739 1 1 - 3650 303.88123 44.86596 0.0034851739 1 1 - 3700 329.73833 -0.8061567 0.0034851739 1 1 - 3750 297.55588 -0.49626022 0.0034851739 1 1 - 3800 286.38794 -10.010003 0.0034851739 1 1 - 3850 290.17417 -43.51187 0.0034851739 1 1 - 3900 247.88933 51.23735 0.0034851739 1 1 - 3950 332.31324 -18.194985 0.0034851739 1 1 - 4000 325.56802 18.402825 0.0034851739 1 1 - 4050 338.37594 36.430977 0.0034851739 1 1 - 4100 370.95478 39.290285 0.0034851739 1 1 - 4150 348.47859 -7.0779683 0.0034851739 1 1 - 4200 241.30632 -33.371789 0.0034851739 1 1 - 4250 242.17258 -9.9861962 0.0034851739 1 1 - 4300 300.85311 -7.924429 0.0034851739 1 1 - 4350 273.15684 -21.257282 0.0034851739 1 1 - 4400 305.77464 -5.8720712 0.0034851739 1 1 - 4450 314.97697 45.037299 0.0034851739 1 1 - 4500 310.77723 16.958771 0.0034851739 1 1 - 4550 302.17421 12.156862 0.0034851739 1 1 - 4600 319.74799 6.8488914 0.0034851739 1 1 - 4650 270.86805 -13.767907 0.0034851739 1 1 - 4700 249.81731 -31.197484 0.0034851739 1 1 - 4750 285.86481 -9.8916332 0.0034851739 1 1 - 4800 233.98321 7.1338518 0.0034851739 1 1 - 4850 302.60551 49.262886 0.0034851739 1 1 - 4900 316.55055 34.663238 0.0034851739 1 1 - 4950 357.32741 11.583013 0.0034851739 1 1 - 5000 400.21044 -8.1780861 0.0034851739 1 1 - 5050 390.01845 -20.490268 0.0034851739 1 1 - 5100 378.84249 -41.328772 0.0034851739 1 1 - 5150 324.02039 -15.023852 0.0034851739 1 1 - 5200 262.08427 10.937367 0.0034851739 1 1 - 5250 255.75506 16.381495 0.0034851739 1 1 - 5300 277.84991 40.682283 0.0034851739 1 1 - 5350 302.92834 9.1989644 0.0034851739 1 1 - 5400 283.71964 -1.6583895 0.0034851739 1 1 - 5450 300.71261 -4.703054 0.0034851739 1 1 - 5500 343.54987 -0.30546396 0.0034851739 1 1 - 5550 369.51272 21.691639 0.0034851739 1 1 - 5600 372.69786 -38.679919 0.0034851739 1 1 - 5650 327.41256 11.352201 0.0034851739 1 1 - 5700 278.9861 -23.82728 0.0034851739 1 1 - 5750 308.30037 -20.756238 0.0034851739 1 1 - 5800 341.4559 28.058314 0.0034851739 1 1 - 5850 322.9786 -10.731862 0.0034851739 1 1 - 5900 304.53598 32.825105 0.0034851739 1 1 - 5950 287.17515 -36.780057 0.0034851739 1 1 - 6000 296.52688 18.782156 0.0034851739 1 1 - 6050 314.25411 15.99272 0.0034851739 1 1 - 6100 313.86572 3.4344108 0.0034851739 1 1 - 6150 325.64197 32.39212 0.0034851739 1 1 - 6200 367.4298 -27.161154 0.0034851739 1 1 - 6250 369.30937 39.020881 0.0034851739 1 1 - 6300 328.92245 -23.175612 0.0034851739 1 1 - 6350 305.6293 4.9011587 0.0034851739 1 1 - 6400 241.70456 -13.675247 0.0034851739 1 1 - 6450 265.66574 2.4049735 0.0034851739 1 1 - 6500 249.3592 13.420453 0.0034851739 1 1 - 6550 294.5367 10.856753 0.0034851739 1 1 - 6600 308.20246 18.992923 0.0034851739 1 1 - 6650 305.43756 -49.57151 0.0034851739 1 1 - 6700 320.27395 11.339101 0.0034851739 1 1 - 6750 321.7875 -23.463361 0.0034851739 1 1 - 6800 303.40316 7.6256997 0.0034851739 1 1 - 6850 297.18652 51.52186 0.0034851739 1 1 - 6900 284.19084 -8.496294 0.0034851739 1 1 - 6950 331.04173 13.227745 0.0034851739 1 1 - 7000 311.38027 -43.26105 0.0034851739 1 1 - 7050 286.82046 -14.171194 0.0034851739 1 1 - 7100 302.81691 12.058085 0.0034851739 1 1 - 7150 297.18018 -43.110658 0.0034851739 1 1 - 7200 332.46131 26.051496 0.0034851739 1 1 - 7250 262.72288 41.161451 0.0034851739 1 1 - 7300 250.62739 -23.440907 0.0034851739 1 1 - 7350 296.92141 35.869216 0.0034851739 1 1 - 7400 245.06807 -13.467896 0.0034851739 1 1 - 7450 272.2659 -23.292836 0.0034851739 1 1 - 7500 209.05776 13.888665 0.0034851739 1 1 - 7550 255.03716 4.9662624 0.0034851739 1 1 - 7600 312.26011 -37.350427 0.0034851739 1 1 - 7650 305.5823 55.208039 0.0034851739 1 1 - 7700 325.13382 -18.370791 0.0034851739 1 1 - 7750 363.24898 -22.473126 0.0034851739 1 1 - 7800 350.19254 26.792307 0.0034851739 1 1 - 7850 271.76418 -17.843445 0.0034851739 1 1 - 7900 272.70301 -11.709349 0.0034851739 1 1 - 7950 298.5993 -12.736235 0.0034851739 1 1 - 8000 274.52611 49.657345 0.0034851739 1 1 - 8050 304.73711 -0.52485689 0.0034851739 1 1 - 8100 328.29239 -39.901891 0.0034851739 1 1 - 8150 406.52096 2.8669076 0.0034851739 1 1 - 8200 332.17309 -51.168754 0.0034851739 1 1 - 8250 354.68419 53.003157 0.0034851739 1 1 - 8300 337.28934 20.766408 0.0034851739 1 1 - 8350 361.81133 -54.159227 0.0034851739 1 1 - 8400 305.59597 24.011667 0.0034851739 1 1 - 8450 303.25823 4.423341 0.0034851739 1 1 - 8500 253.50747 -11.026949 0.0034851739 1 1 - 8550 277.13504 23.204625 0.0034851739 1 1 - 8600 291.40211 -22.253861 0.0034851739 1 1 - 8650 307.93765 32.14162 0.0034851739 1 1 - 8700 309.1529 0.36279434 0.0034851739 1 1 - 8750 355.10326 11.677219 0.0034851739 1 1 - 8800 330.21328 19.235269 0.0034851739 1 1 - 8850 241.29109 21.707386 0.0034851739 1 1 - 8900 319.15363 -60.010115 0.0034851739 1 1 - 8950 308.88552 -57.637014 0.0034851739 1 1 - 9000 272.22373 51.15837 0.0034851739 1 1 - 9050 248.84947 7.3390565 0.0034851739 1 1 - 9100 221.91564 48.387079 0.0034851739 1 1 - 9150 298.03506 2.9058639 0.0034851739 1 1 - 9200 274.25114 -24.597819 0.0034851739 1 1 - 9250 334.08373 5.1079577 0.0034851739 1 1 - 9300 383.07285 -23.274763 0.0034851739 1 1 - 9350 335.00581 20.94212 0.0034851739 1 1 - 9400 309.23862 34.074744 0.0034851739 1 1 - 9450 312.62262 -28.468057 0.0034851739 1 1 - 9500 324.54274 2.851136 0.0034851739 1 1 - 9550 313.32781 22.468182 0.0034851739 1 1 - 9600 269.04372 4.064934 0.0034851739 1 1 - 9650 270.98476 -21.520127 0.0034851739 1 1 - 9700 236.8736 16.250728 0.0034851739 1 1 - 9750 333.94686 1.6864148 0.0034851739 1 1 - 9800 330.91875 12.150018 0.0034851739 1 1 - 9850 343.8603 25.338853 0.0034851739 1 1 - 9900 330.93364 -28.292992 0.0034851739 1 1 - 9950 291.25518 25.795948 0.0034851739 1 1 - 10000 319.25565 25.323846 0.0034851739 1 1 -Loop time of 3.55353 on 4 procs for 10000 steps with 44 atoms - -Performance: 243.139 ns/day, 0.099 hours/ns, 2814.105 timesteps/s -93.4% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.0030422 | 0.10454 | 0.35211 | 44.8 | 2.94 -Bond | 0.0063896 | 0.29222 | 0.94356 | 71.3 | 8.22 -Kspace | 0.88508 | 1.6486 | 1.979 | 35.1 | 46.39 -Neigh | 0.61154 | 0.62212 | 0.63307 | 1.0 | 17.51 -Comm | 0.18944 | 0.24549 | 0.29196 | 7.9 | 6.91 -Output | 0.0050066 | 0.011804 | 0.032134 | 10.8 | 0.33 -Modify | 0.52282 | 0.60522 | 0.69588 | 7.9 | 17.03 -Other | | 0.02359 | | | 0.66 - -Nlocal: 11 ave 44 max 0 min -Histogram: 3 0 0 0 0 0 0 0 0 1 -Nghost: 33 ave 44 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 3 -Neighs: 205.75 ave 823 max 0 min -Histogram: 3 0 0 0 0 0 0 0 0 1 - -Total # of neighbors = 823 -Ave neighs/atom = 18.7045 -Ave special neighs/atom = 9.77273 -Neighbor list builds = 10000 -Dangerous builds = 0 - -# write_restart restart_longrun -# write_data restart_longrun.data - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:00:03 diff --git a/examples/USER/misc/bond_react/tiny_nylon/log.5Jun19.tiny_nylon.stabilized.g++.1 b/examples/USER/misc/bond_react/tiny_nylon/log.5Jun19.tiny_nylon.stabilized.g++.1 new file mode 100644 index 0000000000000000000000000000000000000000..de1167c6523d4ada901d5cf73ff8237da07650df --- /dev/null +++ b/examples/USER/misc/bond_react/tiny_nylon/log.5Jun19.tiny_nylon.stabilized.g++.1 @@ -0,0 +1,148 @@ +LAMMPS (5 Jun 2019) +Reading data file ... + orthogonal box = (-25 -25 -25) to (25 25 25) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 44 atoms + reading velocities ... + 44 velocities + scanning bonds ... + 9 = max bonds/atom + scanning angles ... + 21 = max angles/atom + scanning dihedrals ... + 29 = max dihedrals/atom + scanning impropers ... + 29 = max impropers/atom + reading bonds ... + 42 bonds + reading angles ... + 74 angles + reading dihedrals ... + 100 dihedrals + reading impropers ... + 44 impropers +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 4 = max # of 1-2 neighbors + 6 = max # of 1-3 neighbors + 12 = max # of 1-4 neighbors + 41 = max # of special neighbors + special bonds CPU = 0.000181113 secs + read_data CPU = 0.0251833 secs +Read molecule mol1: + 18 atoms with max type 8 + 16 bonds with max type 14 + 25 angles with max type 28 + 23 dihedrals with max type 36 + 14 impropers with max type 11 +Read molecule mol2: + 18 atoms with max type 9 + 17 bonds with max type 13 + 31 angles with max type 27 + 39 dihedrals with max type 33 + 20 impropers with max type 1 +Read molecule mol3: + 15 atoms with max type 9 + 14 bonds with max type 13 + 25 angles with max type 27 + 30 dihedrals with max type 33 + 16 impropers with max type 1 +Read molecule mol4: + 15 atoms with max type 11 + 13 bonds with max type 15 + 19 angles with max type 29 + 16 dihedrals with max type 32 + 10 impropers with max type 13 +WARNING: Bond/react: Atom affected by reaction rxn1 too close to template edge (../fix_bond_react.cpp:1785) +WARNING: Bond/react: Atom affected by reaction rxn2 too close to template edge (../fix_bond_react.cpp:1785) +dynamic group bond_react_MASTER_group defined +dynamic group statted_grp_REACT defined +PPPM initialization ... + using 12-bit tables for long-range coulomb (../kspace.cpp:319) + G vector (1/distance) = 0.0534597 + grid = 2 2 2 + stencil order = 5 + estimated absolute RMS force accuracy = 0.0402256 + estimated relative force accuracy = 0.000121138 + using double precision FFTs + 3d grid and FFT values/proc = 343 8 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 10.5 + ghost atom cutoff = 10.5 + binsize = 5.25, bins = 10 10 10 + 2 neighbor lists, perpetual/occasional/extra = 1 1 0 + (1) pair lj/class2/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard + (2) fix bond/react, occasional, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Setting up Verlet run ... + Unit style : real + Current step : 0 + Time step : 1 +WARNING: Inconsistent image flags (../domain.cpp:784) +Per MPI rank memory allocation (min/avg/max) = 34.41 | 34.41 | 34.41 Mbytes +Step Temp Press Density f_myrxns[1] f_myrxns[2] + 0 300 346.78165 0.0034851739 0 0 + 50 293.70542 -52.547388 0.0034851739 1 0 + 100 276.36755 54.81826 0.0034851739 1 1 + 150 448.65869 16.874435 0.0034851739 1 1 + 200 379.84257 11.578545 0.0034851739 1 1 + 250 298.21983 90.656585 0.0034851739 1 1 + 300 333.3111 -30.139607 0.0034851739 1 1 + 350 266.57108 6.4505134 0.0034851739 1 1 + 400 264.05476 10.513204 0.0034851739 1 1 + 450 250.70418 -18.635379 0.0034851739 1 1 + 500 261.21632 10.231013 0.0034851739 1 1 + 550 309.89024 -8.8299506 0.0034851739 1 1 + 600 373.45851 30.368993 0.0034851739 1 1 + 650 338.26242 9.0362267 0.0034851739 1 1 + 700 295.67794 -5.6007538 0.0034851739 1 1 + 750 310.86563 -59.228181 0.0034851739 1 1 + 800 286.22678 -9.9022407 0.0034851739 1 1 + 850 218.42135 27.845352 0.0034851739 1 1 + 900 259.62551 24.216336 0.0034851739 1 1 + 950 250.21307 -14.560985 0.0034851739 1 1 + 1000 274.29245 -0.38768626 0.0034851739 1 1 +Loop time of 0.341061 on 1 procs for 1000 steps with 44 atoms + +Performance: 253.327 ns/day, 0.095 hours/ns, 2932.025 timesteps/s +87.9% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.031135 | 0.031135 | 0.031135 | 0.0 | 9.13 +Bond | 0.12623 | 0.12623 | 0.12623 | 0.0 | 37.01 +Kspace | 0.036491 | 0.036491 | 0.036491 | 0.0 | 10.70 +Neigh | 0.046395 | 0.046395 | 0.046395 | 0.0 | 13.60 +Comm | 0.0025396 | 0.0025396 | 0.0025396 | 0.0 | 0.74 +Output | 0.07775 | 0.07775 | 0.07775 | 0.0 | 22.80 +Modify | 0.019219 | 0.019219 | 0.019219 | 0.0 | 5.64 +Other | | 0.001306 | | | 0.38 + +Nlocal: 44 ave 44 max 44 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 2 ave 2 max 2 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 740 ave 740 max 740 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 740 +Ave neighs/atom = 16.8182 +Ave special neighs/atom = 9.77273 +Neighbor list builds = 1000 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:00 diff --git a/examples/USER/misc/bond_react/tiny_nylon/log.5Jun19.tiny_nylon.stabilized.g++.4 b/examples/USER/misc/bond_react/tiny_nylon/log.5Jun19.tiny_nylon.stabilized.g++.4 new file mode 100644 index 0000000000000000000000000000000000000000..b9c7a3ba15f29f944251c1cf418d10da2b3c86fb --- /dev/null +++ b/examples/USER/misc/bond_react/tiny_nylon/log.5Jun19.tiny_nylon.stabilized.g++.4 @@ -0,0 +1,148 @@ +LAMMPS (5 Jun 2019) +Reading data file ... + orthogonal box = (-25 -25 -25) to (25 25 25) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 44 atoms + reading velocities ... + 44 velocities + scanning bonds ... + 9 = max bonds/atom + scanning angles ... + 21 = max angles/atom + scanning dihedrals ... + 29 = max dihedrals/atom + scanning impropers ... + 29 = max impropers/atom + reading bonds ... + 42 bonds + reading angles ... + 74 angles + reading dihedrals ... + 100 dihedrals + reading impropers ... + 44 impropers +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 4 = max # of 1-2 neighbors + 6 = max # of 1-3 neighbors + 12 = max # of 1-4 neighbors + 41 = max # of special neighbors + special bonds CPU = 0.000178751 secs + read_data CPU = 0.0385782 secs +Read molecule mol1: + 18 atoms with max type 8 + 16 bonds with max type 14 + 25 angles with max type 28 + 23 dihedrals with max type 36 + 14 impropers with max type 11 +Read molecule mol2: + 18 atoms with max type 9 + 17 bonds with max type 13 + 31 angles with max type 27 + 39 dihedrals with max type 33 + 20 impropers with max type 1 +Read molecule mol3: + 15 atoms with max type 9 + 14 bonds with max type 13 + 25 angles with max type 27 + 30 dihedrals with max type 33 + 16 impropers with max type 1 +Read molecule mol4: + 15 atoms with max type 11 + 13 bonds with max type 15 + 19 angles with max type 29 + 16 dihedrals with max type 32 + 10 impropers with max type 13 +WARNING: Bond/react: Atom affected by reaction rxn1 too close to template edge (../fix_bond_react.cpp:1785) +WARNING: Bond/react: Atom affected by reaction rxn2 too close to template edge (../fix_bond_react.cpp:1785) +dynamic group bond_react_MASTER_group defined +dynamic group statted_grp_REACT defined +PPPM initialization ... + using 12-bit tables for long-range coulomb (../kspace.cpp:319) + G vector (1/distance) = 0.0534597 + grid = 2 2 2 + stencil order = 5 + estimated absolute RMS force accuracy = 0.0402256 + estimated relative force accuracy = 0.000121138 + using double precision FFTs + 3d grid and FFT values/proc = 252 2 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 10.5 + ghost atom cutoff = 10.5 + binsize = 5.25, bins = 10 10 10 + 2 neighbor lists, perpetual/occasional/extra = 1 1 0 + (1) pair lj/class2/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard + (2) fix bond/react, occasional, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Setting up Verlet run ... + Unit style : real + Current step : 0 + Time step : 1 +WARNING: Inconsistent image flags (../domain.cpp:784) +Per MPI rank memory allocation (min/avg/max) = 34.42 | 34.77 | 35.45 Mbytes +Step Temp Press Density f_myrxns[1] f_myrxns[2] + 0 300 346.78165 0.0034851739 0 0 + 50 293.70542 -52.547388 0.0034851739 1 0 + 100 276.36755 54.81826 0.0034851739 1 1 + 150 448.65869 16.874435 0.0034851739 1 1 + 200 379.84257 11.578545 0.0034851739 1 1 + 250 298.21983 90.656585 0.0034851739 1 1 + 300 333.3111 -30.139607 0.0034851739 1 1 + 350 266.57108 6.4505134 0.0034851739 1 1 + 400 264.05476 10.513204 0.0034851739 1 1 + 450 250.70418 -18.635379 0.0034851739 1 1 + 500 261.21632 10.231013 0.0034851739 1 1 + 550 309.89024 -8.8299506 0.0034851739 1 1 + 600 373.45851 30.368993 0.0034851739 1 1 + 650 338.26242 9.0362267 0.0034851739 1 1 + 700 295.67794 -5.6007538 0.0034851739 1 1 + 750 310.86563 -59.228181 0.0034851739 1 1 + 800 286.22678 -9.9022407 0.0034851739 1 1 + 850 218.42135 27.845352 0.0034851739 1 1 + 900 259.62551 24.216336 0.0034851739 1 1 + 950 250.21307 -14.560985 0.0034851739 1 1 + 1000 274.29245 -0.38768626 0.0034851739 1 1 +Loop time of 0.271242 on 4 procs for 1000 steps with 44 atoms + +Performance: 318.535 ns/day, 0.075 hours/ns, 3686.747 timesteps/s +98.6% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.00023773 | 0.0077322 | 0.016042 | 8.4 | 2.85 +Bond | 0.00073385 | 0.032108 | 0.08446 | 19.4 | 11.84 +Kspace | 0.041659 | 0.098095 | 0.13373 | 12.3 | 36.16 +Neigh | 0.028894 | 0.029247 | 0.029558 | 0.1 | 10.78 +Comm | 0.012367 | 0.013642 | 0.01503 | 0.9 | 5.03 +Output | 0.032475 | 0.040504 | 0.061019 | 5.9 | 14.93 +Modify | 0.032934 | 0.049086 | 0.0577 | 4.3 | 18.10 +Other | | 0.0008281 | | | 0.31 + +Nlocal: 11 ave 21 max 0 min +Histogram: 1 1 0 0 0 0 0 0 0 2 +Nghost: 32.5 ave 43 max 23 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 185 ave 376 max 0 min +Histogram: 2 0 0 0 0 0 0 0 0 2 + +Total # of neighbors = 740 +Ave neighs/atom = 16.8182 +Ave special neighs/atom = 9.77273 +Neighbor list builds = 1000 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:00 diff --git a/examples/USER/misc/bond_react/tiny_nylon/log.5Jun19.tiny_nylon.unstabilized.g++.1 b/examples/USER/misc/bond_react/tiny_nylon/log.5Jun19.tiny_nylon.unstabilized.g++.1 new file mode 100644 index 0000000000000000000000000000000000000000..14cac1dfad64a617e13e90a05120d22dd3f22cfc --- /dev/null +++ b/examples/USER/misc/bond_react/tiny_nylon/log.5Jun19.tiny_nylon.unstabilized.g++.1 @@ -0,0 +1,147 @@ +LAMMPS (5 Jun 2019) +Reading data file ... + orthogonal box = (-25 -25 -25) to (25 25 25) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 44 atoms + reading velocities ... + 44 velocities + scanning bonds ... + 9 = max bonds/atom + scanning angles ... + 21 = max angles/atom + scanning dihedrals ... + 29 = max dihedrals/atom + scanning impropers ... + 29 = max impropers/atom + reading bonds ... + 42 bonds + reading angles ... + 74 angles + reading dihedrals ... + 100 dihedrals + reading impropers ... + 44 impropers +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 4 = max # of 1-2 neighbors + 6 = max # of 1-3 neighbors + 12 = max # of 1-4 neighbors + 41 = max # of special neighbors + special bonds CPU = 0.000217102 secs + read_data CPU = 0.00630778 secs +Read molecule mol1: + 18 atoms with max type 8 + 16 bonds with max type 14 + 25 angles with max type 28 + 23 dihedrals with max type 36 + 14 impropers with max type 11 +Read molecule mol2: + 18 atoms with max type 9 + 17 bonds with max type 13 + 31 angles with max type 27 + 39 dihedrals with max type 33 + 20 impropers with max type 1 +Read molecule mol3: + 15 atoms with max type 9 + 14 bonds with max type 13 + 25 angles with max type 27 + 30 dihedrals with max type 33 + 16 impropers with max type 1 +Read molecule mol4: + 15 atoms with max type 11 + 13 bonds with max type 15 + 19 angles with max type 29 + 16 dihedrals with max type 32 + 10 impropers with max type 13 +WARNING: Bond/react: Atom affected by reaction rxn1 too close to template edge (../fix_bond_react.cpp:1785) +WARNING: Bond/react: Atom affected by reaction rxn2 too close to template edge (../fix_bond_react.cpp:1785) +dynamic group bond_react_MASTER_group defined +PPPM initialization ... + using 12-bit tables for long-range coulomb (../kspace.cpp:319) + G vector (1/distance) = 0.0534597 + grid = 2 2 2 + stencil order = 5 + estimated absolute RMS force accuracy = 0.0402256 + estimated relative force accuracy = 0.000121138 + using double precision FFTs + 3d grid and FFT values/proc = 343 8 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 10.5 + ghost atom cutoff = 10.5 + binsize = 5.25, bins = 10 10 10 + 2 neighbor lists, perpetual/occasional/extra = 1 1 0 + (1) pair lj/class2/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard + (2) fix bond/react, occasional, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Setting up Verlet run ... + Unit style : real + Current step : 0 + Time step : 1 +WARNING: Inconsistent image flags (../domain.cpp:784) +Per MPI rank memory allocation (min/avg/max) = 34.35 | 34.35 | 34.35 Mbytes +Step Temp Press Density f_myrxns[1] f_myrxns[2] + 0 300 346.78165 0.0034851739 0 0 + 50 416.49412 -20.293038 0.0034851739 1 0 + 100 746.49323 91.912227 0.0034851739 1 1 + 150 515.15907 -1.4024709 0.0034851739 1 1 + 200 441.14572 -19.333087 0.0034851739 1 1 + 250 376.40996 30.717679 0.0034851739 1 1 + 300 326.15127 -3.0433799 0.0034851739 1 1 + 350 326.21116 6.235391 0.0034851739 1 1 + 400 366.48556 3.9807338 0.0034851739 1 1 + 450 313.79097 7.6674629 0.0034851739 1 1 + 500 278.89836 14.102052 0.0034851739 1 1 + 550 267.50214 18.241417 0.0034851739 1 1 + 600 276.28064 7.4649611 0.0034851739 1 1 + 650 255.26713 -8.5258573 0.0034851739 1 1 + 700 258.59752 -5.3341215 0.0034851739 1 1 + 750 263.71264 33.369869 0.0034851739 1 1 + 800 246.22976 -15.349137 0.0034851739 1 1 + 850 255.93887 16.331669 0.0034851739 1 1 + 900 239.72525 -0.20075789 0.0034851739 1 1 + 950 213.73064 12.17619 0.0034851739 1 1 + 1000 218.25094 -9.0955642 0.0034851739 1 1 +Loop time of 0.348252 on 1 procs for 1000 steps with 44 atoms + +Performance: 248.096 ns/day, 0.097 hours/ns, 2871.483 timesteps/s +91.8% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.031941 | 0.031941 | 0.031941 | 0.0 | 9.17 +Bond | 0.13031 | 0.13031 | 0.13031 | 0.0 | 37.42 +Kspace | 0.037554 | 0.037554 | 0.037554 | 0.0 | 10.78 +Neigh | 0.047397 | 0.047397 | 0.047397 | 0.0 | 13.61 +Comm | 0.0025814 | 0.0025814 | 0.0025814 | 0.0 | 0.74 +Output | 0.083526 | 0.083526 | 0.083526 | 0.0 | 23.98 +Modify | 0.013602 | 0.013602 | 0.013602 | 0.0 | 3.91 +Other | | 0.001336 | | | 0.38 + +Nlocal: 44 ave 44 max 44 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 3 ave 3 max 3 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 818 ave 818 max 818 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 818 +Ave neighs/atom = 18.5909 +Ave special neighs/atom = 9.77273 +Neighbor list builds = 1000 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:00 diff --git a/examples/USER/misc/bond_react/tiny_nylon/log.5Jun19.tiny_nylon.unstabilized.g++.4 b/examples/USER/misc/bond_react/tiny_nylon/log.5Jun19.tiny_nylon.unstabilized.g++.4 new file mode 100644 index 0000000000000000000000000000000000000000..6b13dd60d381fde758362a2e2e126dc5a32a5c39 --- /dev/null +++ b/examples/USER/misc/bond_react/tiny_nylon/log.5Jun19.tiny_nylon.unstabilized.g++.4 @@ -0,0 +1,147 @@ +LAMMPS (5 Jun 2019) +Reading data file ... + orthogonal box = (-25 -25 -25) to (25 25 25) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 44 atoms + reading velocities ... + 44 velocities + scanning bonds ... + 9 = max bonds/atom + scanning angles ... + 21 = max angles/atom + scanning dihedrals ... + 29 = max dihedrals/atom + scanning impropers ... + 29 = max impropers/atom + reading bonds ... + 42 bonds + reading angles ... + 74 angles + reading dihedrals ... + 100 dihedrals + reading impropers ... + 44 impropers +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 4 = max # of 1-2 neighbors + 6 = max # of 1-3 neighbors + 12 = max # of 1-4 neighbors + 41 = max # of special neighbors + special bonds CPU = 0.000163256 secs + read_data CPU = 0.0244579 secs +Read molecule mol1: + 18 atoms with max type 8 + 16 bonds with max type 14 + 25 angles with max type 28 + 23 dihedrals with max type 36 + 14 impropers with max type 11 +Read molecule mol2: + 18 atoms with max type 9 + 17 bonds with max type 13 + 31 angles with max type 27 + 39 dihedrals with max type 33 + 20 impropers with max type 1 +Read molecule mol3: + 15 atoms with max type 9 + 14 bonds with max type 13 + 25 angles with max type 27 + 30 dihedrals with max type 33 + 16 impropers with max type 1 +Read molecule mol4: + 15 atoms with max type 11 + 13 bonds with max type 15 + 19 angles with max type 29 + 16 dihedrals with max type 32 + 10 impropers with max type 13 +WARNING: Bond/react: Atom affected by reaction rxn1 too close to template edge (../fix_bond_react.cpp:1785) +WARNING: Bond/react: Atom affected by reaction rxn2 too close to template edge (../fix_bond_react.cpp:1785) +dynamic group bond_react_MASTER_group defined +PPPM initialization ... + using 12-bit tables for long-range coulomb (../kspace.cpp:319) + G vector (1/distance) = 0.0534597 + grid = 2 2 2 + stencil order = 5 + estimated absolute RMS force accuracy = 0.0402256 + estimated relative force accuracy = 0.000121138 + using double precision FFTs + 3d grid and FFT values/proc = 252 2 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 10.5 + ghost atom cutoff = 10.5 + binsize = 5.25, bins = 10 10 10 + 2 neighbor lists, perpetual/occasional/extra = 1 1 0 + (1) pair lj/class2/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard + (2) fix bond/react, occasional, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Setting up Verlet run ... + Unit style : real + Current step : 0 + Time step : 1 +WARNING: Inconsistent image flags (../domain.cpp:784) +Per MPI rank memory allocation (min/avg/max) = 33.34 | 33.69 | 34.37 Mbytes +Step Temp Press Density f_myrxns[1] f_myrxns[2] + 0 300 346.78165 0.0034851739 0 0 + 50 416.49412 -20.293038 0.0034851739 1 0 + 100 746.49323 91.912227 0.0034851739 1 1 + 150 515.15907 -1.4024709 0.0034851739 1 1 + 200 441.14572 -19.333087 0.0034851739 1 1 + 250 376.40996 30.717679 0.0034851739 1 1 + 300 326.15127 -3.0433799 0.0034851739 1 1 + 350 326.21116 6.235391 0.0034851739 1 1 + 400 366.48556 3.9807338 0.0034851739 1 1 + 450 313.79097 7.6674629 0.0034851739 1 1 + 500 278.89836 14.102052 0.0034851739 1 1 + 550 267.50214 18.241417 0.0034851739 1 1 + 600 276.28064 7.4649611 0.0034851739 1 1 + 650 255.26713 -8.5258573 0.0034851739 1 1 + 700 258.59752 -5.3341215 0.0034851739 1 1 + 750 263.71264 33.369869 0.0034851739 1 1 + 800 246.22976 -15.349137 0.0034851739 1 1 + 850 255.93887 16.331669 0.0034851739 1 1 + 900 239.72525 -0.20075789 0.0034851739 1 1 + 950 213.73064 12.17619 0.0034851739 1 1 + 1000 218.25094 -9.0955642 0.0034851739 1 1 +Loop time of 0.254903 on 4 procs for 1000 steps with 44 atoms + +Performance: 338.952 ns/day, 0.071 hours/ns, 3923.053 timesteps/s +99.8% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.00014252 | 0.0090715 | 0.021332 | 9.6 | 3.56 +Bond | 0.00047028 | 0.037261 | 0.10789 | 22.7 | 14.62 +Kspace | 0.051006 | 0.12756 | 0.1693 | 13.6 | 50.04 +Neigh | 0.035644 | 0.036088 | 0.036523 | 0.2 | 14.16 +Comm | 0.013984 | 0.016074 | 0.018676 | 1.6 | 6.31 +Output | 0.0002816 | 0.00033726 | 0.00044251 | 0.0 | 0.13 +Modify | 0.023697 | 0.027803 | 0.033552 | 2.5 | 10.91 +Other | | 0.0007123 | | | 0.28 + +Nlocal: 11 ave 29 max 0 min +Histogram: 1 1 0 0 1 0 0 0 0 1 +Nghost: 25 ave 31 max 12 min +Histogram: 1 0 0 0 0 0 0 0 2 1 +Neighs: 204.5 ave 443 max 0 min +Histogram: 2 0 0 0 0 0 0 0 1 1 + +Total # of neighbors = 818 +Ave neighs/atom = 18.5909 +Ave special neighs/atom = 9.77273 +Neighbor list builds = 1000 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:00 diff --git a/examples/USER/misc/hma/README b/examples/USER/misc/hma/README new file mode 100644 index 0000000000000000000000000000000000000000..5af6ec15faabf1ddd2a68f6ef006c8a8a0e56955 --- /dev/null +++ b/examples/USER/misc/hma/README @@ -0,0 +1,22 @@ +The example input script sets up a simple FCC crystal using the Lennard-Jones +potential. The script sets up the HMA compute to calculate the energy, pressure +and heat capacity. The output columns are: + +1: timestep +2: measured temperature +3: potential energy +4: HMA potential energy +5: pressure +6: HMA pressure +7: HMA heat capacity contribution + +Averages of the potential energy (#3 and #4) agree although #4 (HMA) is more precise. + +Averages of the pressure (#5 and #6) agree once the ideal gas +contribution is included; #6 (HMA) is more precise. + +The heat capacity can be computed from colume #3 (convential) as +Cv = Var(#3)/(k T^2) + +With HMA, the heat capacity can be computed from column #4 and #7 as +Cv = #7 + Var(#4)/(k T^2) diff --git a/examples/USER/misc/hma/hma.in b/examples/USER/misc/hma/hma.in new file mode 100644 index 0000000000000000000000000000000000000000..96f2ca1f2aa6aa2541a40495cf03db8272887e0a --- /dev/null +++ b/examples/USER/misc/hma/hma.in @@ -0,0 +1,36 @@ +# Harmonically mapped average example + +units lj +dimension 3 +boundary p p p +atom_style atomic +atom_modify map array +# ---------- Create Atoms ---------------------------- +lattice fcc 1.0 +region box block 0 4 0 4 0 4 units lattice +create_box 1 box +lattice fcc 1.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 +create_atoms 1 region box +# ---------- Define Interatomic Potential --------------------- +pair_style lj/smooth/linear 3 +pair_coeff * * 1.0 1.0 +mass 1 1.0 + +atom_modify sort 0 1 +velocity all create 0.1 45678 dist gaussian + +compute u all pe + +compute p all pressure NULL pair + +compute hma all hma settemp u p 9.579586686264458 cv + +timestep 0.005 + +fix settemp all nvt temp 1.0 1.0 0.5 +thermo_style custom elapsed temp c_u c_hma[1] c_p c_hma[2] c_hma[3] +thermo_modify format float '%22.15e' +thermo 500 +run 20000 +thermo 20 +run 200000 diff --git a/examples/USER/misc/hma/log.6Nov18.hma.g++.1 b/examples/USER/misc/hma/log.6Nov18.hma.g++.1 new file mode 100644 index 0000000000000000000000000000000000000000..fba304d7838c10494e0cecfe281ebf4189127c73 --- /dev/null +++ b/examples/USER/misc/hma/log.6Nov18.hma.g++.1 @@ -0,0 +1,10159 @@ +LAMMPS (31 Aug 2018) +# Harmonically mapped average example + +units lj +dimension 3 +boundary p p p +atom_style atomic +atom_modify map array +# ---------- Create Atoms ---------------------------- +lattice fcc 1.0 +Lattice spacing in x,y,z = 1.5874 1.5874 1.5874 +region box block 0 4 0 4 0 4 units lattice +create_box 1 box +Created orthogonal box = (0 0 0) to (6.3496 6.3496 6.3496) + 1 by 1 by 1 MPI processor grid +lattice fcc 1.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 +Lattice spacing in x,y,z = 1.5874 1.5874 1.5874 +create_atoms 1 region box +Created 256 atoms + Time spent = 0.000558853 secs +# ---------- Define Interatomic Potential --------------------- +pair_style lj/smooth/linear 3 +pair_coeff * * 1.0 1.0 +mass 1 1.0 + +atom_modify sort 0 1 +velocity all create 0.1 45678 dist gaussian + +compute u all pe + +compute p all pressure NULL pair + +compute hma all HMA settemp u p 9.579586686264458 cv + +timestep 0.005 + +fix settemp all nvt temp 1.0 1.0 0.5 +thermo_style custom elapsed temp c_u c_hma[1] c_p c_hma[2] c_hma[3] +thermo_modify format float '%22.15e' +thermo 500 +run 20000 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 3.3 + ghost atom cutoff = 3.3 + binsize = 1.65, bins = 4 4 4 + 2 neighbor lists, perpetual/occasional/extra = 1 1 0 + (1) pair lj/smooth/linear, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard + (2) compute HMA, occasional, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 3.425 | 3.425 | 3.425 Mbytes +Elapsed Temp c_u c_hma[1] c_p c_hma[2] c_hma[3] + 0 9.999999999999984e-02 -7.321210550029651e+00 -5.827069925029651e+00 -3.541123363606526e+00 6.038463322657933e+00 8.693908581888376e+03 + 500 2.386148283497847e-01 -7.031289207724356e+00 -5.841955950103862e+00 -1.905706169928171e+00 5.923629444055504e+00 8.738341241696249e+03 + 1000 1.033640532939756e+00 -5.899129588008281e+00 -5.989693420271868e+00 4.270084606318116e+00 4.750053066752854e+00 9.185409687897396e+03 + 1500 9.066678783388608e-01 -6.084949363864708e+00 -6.008077972326689e+00 3.223989663631114e+00 4.665397089651815e+00 9.241882696308397e+03 + 2000 8.653666754537616e-01 -6.040261189331211e+00 -6.030563879284796e+00 3.468617809376976e+00 4.524301264317375e+00 9.311127705836057e+03 + 2500 1.037531298248839e+00 -6.132639377068311e+00 -5.988640354751864e+00 2.977362159634933e+00 4.804226829552658e+00 9.182209655823657e+03 + 3000 1.021622746681649e+00 -5.898542445856487e+00 -6.009151612939077e+00 4.221727087636999e+00 4.586592133535478e+00 9.245164803297535e+03 + 3500 1.106519160715706e+00 -5.970546432235779e+00 -6.015249245376119e+00 3.866123627527625e+00 4.609433156737818e+00 9.263945750662717e+03 + 4000 9.930240066865930e-01 -5.912152557873307e+00 -6.025083715886064e+00 4.138611283233161e+00 4.490143097883684e+00 9.294225198089340e+03 + 4500 9.646555658575586e-01 -6.015677130022131e+00 -6.036721545560821e+00 3.568689708725919e+00 4.447849418089985e+00 9.330138922961722e+03 + 5000 9.434923165946090e-01 -6.027456548570741e+00 -6.014550053270733e+00 3.565441638398635e+00 4.639552731684967e+00 9.261770624752438e+03 + 5500 1.026864240931640e+00 -6.061505823962392e+00 -6.019404988381412e+00 3.401241932620071e+00 4.642991445609312e+00 9.276731237911577e+03 + 6000 9.983312526598234e-01 -5.946349587454857e+00 -5.983050555300542e+00 3.979901469071073e+00 4.769158832244731e+00 9.165087115091061e+03 + 6500 1.006036143286260e+00 -5.945850544079388e+00 -6.071303751273131e+00 3.946077295974201e+00 4.225705566446658e+00 9.437216768355414e+03 + 7000 9.981593359539495e-01 -5.990330698910480e+00 -6.037063892399898e+00 3.663774642188439e+00 4.395425413233882e+00 9.331181435130977e+03 + 7500 9.507280203289744e-01 -5.984730396336532e+00 -5.991644972746507e+00 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90.55 +Neigh | 2.1959 | 2.1959 | 2.1959 | 0.0 | 6.54 +Comm | 0.50746 | 0.50746 | 0.50746 | 0.0 | 1.51 +Output | 0.16503 | 0.16503 | 0.16503 | 0.0 | 0.49 +Modify | 0.237 | 0.237 | 0.237 | 0.0 | 0.71 +Other | | 0.06721 | | | 0.20 + +Nlocal: 256 ave 256 max 256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 2116 ave 2116 max 2116 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 19135 ave 19135 max 19135 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 19135 +Ave neighs/atom = 74.7461 +Neighbor list builds = 1946 +Dangerous builds = 1902 +thermo 20 +run 200000 +Per MPI rank memory allocation (min/avg/max) = 3.806 | 3.806 | 3.806 Mbytes +Elapsed Temp c_u c_hma[1] c_p c_hma[2] c_hma[3] + 0 9.615364955745067e-01 -5.859940462234714e+00 -5.981549364677676e+00 4.480555066266412e+00 4.782257929522093e+00 9.160435351560425e+03 + 20 1.020600011999315e+00 -5.958432657247554e+00 -5.970407876039725e+00 3.888068459330918e+00 4.819304899867157e+00 9.126408714227488e+03 + 40 9.814651761832457e-01 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-5.971990252219380e+00 3.092920192420396e+00 4.953786081786985e+00 9.131271875339731e+03 + 199700 9.516524276659803e-01 -6.127906301058084e+00 -6.000100462469979e+00 2.979286429490728e+00 4.713167332553232e+00 9.217372102518229e+03 + 199720 9.443608833647245e-01 -6.114016019953694e+00 -6.000580190700743e+00 3.091035310234930e+00 4.742401395943221e+00 9.218828712551509e+03 + 199740 8.681959517945045e-01 -5.990991490549361e+00 -5.977120027277696e+00 3.797772807366312e+00 4.877424896074221e+00 9.146908120580996e+03 + 199760 9.625155118642070e-01 -6.110458936060956e+00 -5.978494259332300e+00 3.124357089378134e+00 4.882118684621803e+00 9.151154400341169e+03 + 199780 9.848261985222230e-01 -6.112095588872020e+00 -5.980370944143631e+00 3.096964062230267e+00 4.853347356583562e+00 9.156887038258950e+03 + 199800 9.658504385268453e-01 -6.044741959287682e+00 -5.983150214559801e+00 3.514935168261291e+00 4.868604497780478e+00 9.165405595380049e+03 + 199820 9.830751481829464e-01 -6.030277382849008e+00 -6.003547531492968e+00 3.595906231692601e+00 4.749393174610113e+00 9.227958060577354e+03 + 199840 1.019195363692946e+00 -6.047159382563301e+00 -6.018232273751166e+00 3.484691277977978e+00 4.650795213232877e+00 9.273127872675630e+03 + 199860 1.009814556481902e+00 -6.004451936660288e+00 -6.029796701673096e+00 3.664786858860082e+00 4.519253296066829e+00 9.308739911114350e+03 + 199880 1.004112823631311e+00 -5.975808665464897e+00 -5.994508893678078e+00 3.866906624242725e+00 4.759527019991680e+00 9.200211087352904e+03 + 199900 1.017006687798344e+00 -5.979166475348716e+00 -6.024287631510320e+00 3.884200204963863e+00 4.625107543807584e+00 9.291749564292193e+03 + 199920 1.029645300704506e+00 -5.988407957108219e+00 -6.015604824463416e+00 3.792038397567344e+00 4.635869776512177e+00 9.265017077501841e+03 + 199940 1.016090771897235e+00 -5.963111834339648e+00 -5.964819076856839e+00 3.924983490607407e+00 4.915180239878768e+00 9.109359800541135e+03 + 199960 1.089150523107765e+00 -6.068080542656683e+00 -5.972503306663688e+00 3.396420435709163e+00 4.945239715310409e+00 9.132824214410233e+03 + 199980 9.700833243472550e-01 -5.891585904890412e+00 -6.005450837672986e+00 4.354796401538968e+00 4.700966336960025e+00 9.233789429481529e+03 + 200000 1.036656071639917e+00 -5.992403506639822e+00 -5.993257960485003e+00 3.764547892583718e+00 4.759641486378383e+00 9.196316925648398e+03 +Loop time of 380.886 on 1 procs for 200000 steps with 256 atoms + +Performance: 226839.823 tau/day, 525.092 timesteps/s +99.9% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 308.99 | 308.99 | 308.99 | 0.0 | 81.12 +Neigh | 22.559 | 22.559 | 22.559 | 0.0 | 5.92 +Comm | 5.1164 | 5.1164 | 5.1164 | 0.0 | 1.34 +Output | 41.166 | 41.166 | 41.166 | 0.0 | 10.81 +Modify | 2.379 | 2.379 | 2.379 | 0.0 | 0.62 +Other | | 0.6754 | | | 0.18 + +Nlocal: 256 ave 256 max 256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 2125 ave 2125 max 2125 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 19131 ave 19131 max 19131 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 19131 +Ave neighs/atom = 74.7305 +Neighbor list builds = 19989 +Dangerous builds = 19886 +Total wall time: 0:06:54 diff --git a/examples/USER/misc/hma/log.6Nov18.hma.g++.4 b/examples/USER/misc/hma/log.6Nov18.hma.g++.4 new file mode 100644 index 0000000000000000000000000000000000000000..5b25fa5cf58d80a6e1b6d9a637c1167e75f94ac9 --- /dev/null +++ b/examples/USER/misc/hma/log.6Nov18.hma.g++.4 @@ -0,0 +1,10159 @@ +LAMMPS (31 Aug 2018) +# Harmonically mapped average example + +units lj +dimension 3 +boundary p p p +atom_style atomic +atom_modify map array +# ---------- Create Atoms ---------------------------- +lattice fcc 1.0 +Lattice spacing in x,y,z = 1.5874 1.5874 1.5874 +region box block 0 4 0 4 0 4 units lattice +create_box 1 box +Created orthogonal box = (0 0 0) to (6.3496 6.3496 6.3496) + 1 by 2 by 2 MPI processor grid +lattice fcc 1.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 +Lattice spacing in x,y,z = 1.5874 1.5874 1.5874 +create_atoms 1 region box +Created 256 atoms + Time spent = 0.000636816 secs +# ---------- Define Interatomic Potential --------------------- +pair_style lj/smooth/linear 3 +pair_coeff * * 1.0 1.0 +mass 1 1.0 + +atom_modify sort 0 1 +velocity all create 0.1 45678 dist gaussian + +compute u all pe + +compute p all pressure NULL pair + +compute hma all HMA settemp u p 9.579586686264458 cv + +timestep 0.005 + +fix settemp all nvt temp 1.0 1.0 0.5 +thermo_style custom elapsed temp c_u c_hma[1] c_p c_hma[2] c_hma[3] +thermo_modify format float '%22.15e' +thermo 500 +run 20000 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 3.3 + ghost atom cutoff = 3.3 + binsize = 1.65, bins = 4 4 4 + 2 neighbor lists, perpetual/occasional/extra = 1 1 0 + (1) pair lj/smooth/linear, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard + (2) compute HMA, occasional, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 3.389 | 3.389 | 3.389 Mbytes +Elapsed Temp c_u c_hma[1] c_p c_hma[2] c_hma[3] + 0 9.999999999999999e-02 -7.321210550030622e+00 -5.827069925030622e+00 -3.541123363606526e+00 6.038463322657932e+00 8.693908581891272e+03 + 500 2.319904532047116e-01 -7.021814067268549e+00 -5.841520703728273e+00 -1.859554996730893e+00 5.917872146525079e+00 8.737041016754241e+03 + 1000 1.104889191155021e+00 -6.005326544560477e+00 -6.005300065747159e+00 3.645694884120414e+00 4.645846929564070e+00 9.233336265503700e+03 + 1500 9.475049376144361e-01 -6.133389836457317e+00 -5.983811791861923e+00 2.980778280706599e+00 4.839678559900945e+00 9.167450093661304e+03 + 2000 9.009354935012601e-01 -6.066361566415782e+00 -5.975649385751911e+00 3.331919983683387e+00 4.852803362719920e+00 9.142450653666589e+03 + 2500 1.002748731362028e+00 -6.037709705055500e+00 -5.998660236350431e+00 3.517524667487255e+00 4.741752759677512e+00 9.212938381713899e+03 + 3000 1.123087652951704e+00 -6.025819107168451e+00 -5.970493239986080e+00 3.598743028856235e+00 4.916432719867683e+00 9.126676463986189e+03 + 3500 1.115128009750835e+00 -6.000529470165528e+00 -5.980015761414576e+00 3.665878335379198e+00 4.783671225513338e+00 9.155782280210480e+03 + 4000 9.904879689205039e-01 -5.990830917252424e+00 -6.007049321999301e+00 3.700324729502504e+00 4.607196139655914e+00 9.238716127101230e+03 + 4500 9.696423790018132e-01 -6.095364960235830e+00 -5.949103254372231e+00 3.188999551316120e+00 5.028856900310743e+00 9.061471896280929e+03 + 5000 1.005681297563624e+00 -6.094938179693363e+00 -6.014945551672039e+00 3.140253069724724e+00 4.599583118642348e+00 9.263005212755274e+03 + 5500 1.067821663160412e+00 -6.055271652935048e+00 -6.039553220002009e+00 3.350955211546091e+00 4.441212885867230e+00 9.338870121131475e+03 + 6000 1.019349023817732e+00 -5.912735006243721e+00 -6.010199997355059e+00 4.160148455119939e+00 4.600489393500003e+00 9.248369562541713e+03 + 6500 1.033977564076081e+00 -5.962511500402099e+00 -5.953097811556573e+00 3.913955620678704e+00 4.968010478793357e+00 9.073605525336026e+03 + 7000 1.035036973336388e+00 -6.011513860495915e+00 -5.988661036457318e+00 3.570585392636366e+00 4.701809844729083e+00 9.182284012600518e+03 + 7500 9.759766417830451e-01 -6.011014245515786e+00 -5.997095489328838e+00 3.659421763886547e+00 4.739345415832561e+00 9.208142257833988e+03 + 8000 9.701274032979823e-01 -6.070706464001116e+00 -5.987899394187518e+00 3.293522632549048e+00 4.769013641771370e+00 9.179944973040452e+03 + 8500 1.002959574283594e+00 -6.000331246180245e+00 -6.022939013616290e+00 3.707537441996905e+00 4.577720142838428e+00 9.287619492673581e+03 + 9000 9.541471061067928e-01 -5.891837375294362e+00 -6.000893913894259e+00 4.214373867383508e+00 4.588154346298096e+00 9.219760426705488e+03 + 9500 1.005476043930556e+00 -6.054397260431607e+00 -5.963822185829731e+00 3.425817325831102e+00 4.945913420642570e+00 9.106317976320150e+03 + 10000 9.834510517532772e-01 -5.979858570968017e+00 -6.007829122692488e+00 3.832487507111145e+00 4.671876270680338e+00 9.241093007564954e+03 + 10500 1.053423257346257e+00 -5.984863687481322e+00 -5.990560458118040e+00 3.742155897948207e+00 4.709444159379769e+00 9.188099433599265e+03 + 11000 1.027766819783240e+00 -5.964303012082833e+00 -5.987340607292543e+00 3.942276092974025e+00 4.809990656223532e+00 9.178213465454402e+03 + 11500 1.030919611642090e+00 -5.996031790431708e+00 -6.010813071174461e+00 3.713452645350145e+00 4.628576243929453e+00 9.250277317464830e+03 + 12000 1.015499044847646e+00 -5.983611533298556e+00 -6.000577066405612e+00 3.747611330243804e+00 4.650192613735324e+00 9.218807640515772e+03 + 12500 9.260784226173562e-01 -5.995616138164384e+00 -6.024603077235440e+00 3.708688522431407e+00 4.542241032571079e+00 9.292727745364478e+03 + 13000 9.581084725650251e-01 -6.095817502268568e+00 -5.989303506622369e+00 3.230806633332333e+00 4.842426479320365e+00 9.184229513868806e+03 + 13500 9.246476920572243e-01 -5.986197290479123e+00 -5.980486024616446e+00 3.778398028002328e+00 4.811193000401358e+00 9.157208321147285e+03 + 14000 9.018834156590910e-01 -5.891981523518482e+00 -5.961281643266227e+00 4.310640039569481e+00 4.912708027819059e+00 9.098571305044385e+03 + 14500 9.458192412990540e-01 -5.924212527125402e+00 -5.974831040418032e+00 4.099524287456710e+00 4.808864950940809e+00 9.139925423823777e+03 + 15000 1.079258475602827e+00 -5.842389291052847e+00 -5.997594135488276e+00 4.542013464261510e+00 4.650803229641226e+00 9.209631946001080e+03 + 15500 1.003773905363782e+00 -5.990536501227417e+00 -5.978949148782005e+00 3.711448614654375e+00 4.777984985532921e+00 9.152543385133793e+03 + 16000 9.589971646383746e-01 -6.022404990638810e+00 -6.013121691584658e+00 3.591520611305744e+00 4.644826751060574e+00 9.257382394405931e+03 + 16500 1.027873542611377e+00 -6.062068879792612e+00 -5.995808570227100e+00 3.344041739290934e+00 4.724518690565871e+00 9.204185610519249e+03 + 17000 9.721883229756479e-01 -6.076377536863534e+00 -5.995495525201934e+00 3.317173564950596e+00 4.781610592362355e+00 9.203227919920830e+03 + 17500 9.870692120707141e-01 -5.965983792560558e+00 -6.036111701999152e+00 3.838886592024325e+00 4.436201283769008e+00 9.328234074356338e+03 + 18000 1.004272604822617e+00 -5.960763698221652e+00 -5.980795290630440e+00 3.950710186832507e+00 4.835685683342340e+00 9.158184493996429e+03 + 18500 9.381056200232580e-01 -5.953631223909241e+00 -6.011057530919335e+00 3.898044457090124e+00 4.568293715545873e+00 9.251034889270257e+03 + 19000 9.369931263537112e-01 -6.012014674095721e+00 -5.987682214265706e+00 3.582518713971043e+00 4.722239463750979e+00 9.179299635700279e+03 + 19500 9.837184187823201e-01 -5.957066902345472e+00 -6.012125787465584e+00 3.937810342708973e+00 4.621653704014352e+00 9.254320960371275e+03 + 20000 1.079101865720838e+00 -6.089503178102808e+00 -5.960131548856806e+00 3.215696838220799e+00 4.958568753546265e+00 9.095068306811330e+03 +Loop time of 4.841 on 4 procs for 20000 steps with 256 atoms + +Performance: 1784755.120 tau/day, 4131.378 timesteps/s +98.7% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 2.3889 | 2.6923 | 3.0228 | 14.4 | 55.62 +Neigh | 0.52899 | 0.5489 | 0.57081 | 2.3 | 11.34 +Comm | 1.0419 | 1.3856 | 1.697 | 20.8 | 28.62 +Output | 0.022234 | 0.022308 | 0.022518 | 0.1 | 0.46 +Modify | 0.13626 | 0.14418 | 0.15704 | 2.2 | 2.98 +Other | | 0.04763 | | | 0.98 + +Nlocal: 64 ave 68 max 60 min +Histogram: 1 1 0 0 0 0 0 0 1 1 +Nghost: 1344.25 ave 1352 max 1339 min +Histogram: 1 0 0 2 0 0 0 0 0 1 +Neighs: 4758 ave 5243 max 3935 min +Histogram: 1 0 0 0 0 0 1 0 1 1 + +Total # of neighbors = 19032 +Ave neighs/atom = 74.3438 +Neighbor list builds = 1938 +Dangerous builds = 1898 +thermo 20 +run 200000 +Per MPI rank memory allocation (min/avg/max) = 3.771 | 3.771 | 3.771 Mbytes +Elapsed Temp c_u c_hma[1] c_p c_hma[2] c_hma[3] + 0 1.079101865720838e+00 -6.089503178102806e+00 -5.960131548856804e+00 3.215696838220800e+00 4.958568753546269e+00 9.095068306811325e+03 + 20 1.045882952900159e+00 -6.018338283555533e+00 -5.972366139305224e+00 3.616958874311578e+00 4.880938040763178e+00 9.132383004784513e+03 + 40 1.023416907678504e+00 -5.967053445329114e+00 -5.982864893458127e+00 3.888481015323551e+00 4.797689233353067e+00 9.164513217016609e+03 + 60 9.899033883056040e-01 -5.902992198654239e+00 -5.995283741619580e+00 4.218205169077458e+00 4.688252847300357e+00 9.202566117085955e+03 + 80 1.077050480328796e+00 -6.019809533578615e+00 -6.001598077962455e+00 3.565599069062933e+00 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4.794800330000662e+00 9.208486378845661e+03 +Loop time of 56.3641 on 4 procs for 200000 steps with 256 atoms + +Performance: 1532891.800 tau/day, 3548.361 timesteps/s +98.3% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 25.291 | 28.255 | 31.464 | 44.1 | 50.13 +Neigh | 5.5169 | 5.6888 | 5.8734 | 6.9 | 10.09 +Comm | 11.506 | 14.839 | 17.828 | 63.0 | 26.33 +Output | 5.5139 | 5.5345 | 5.5859 | 1.3 | 9.82 +Modify | 1.4354 | 1.497 | 1.6066 | 5.6 | 2.66 +Other | | 0.5505 | | | 0.98 + +Nlocal: 64 ave 65 max 63 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 1334.5 ave 1343 max 1328 min +Histogram: 1 0 0 1 1 0 0 0 0 1 +Neighs: 4748.25 ave 5438 max 4111 min +Histogram: 1 0 0 0 1 1 0 0 0 1 + +Total # of neighbors = 18993 +Ave neighs/atom = 74.1914 +Neighbor list builds = 19989 +Dangerous builds = 19885 +Total wall time: 0:01:01 diff --git a/examples/USER/misc/ilp_graphene_hbn/Bi_gr_AB_stack_2L_noH.data b/examples/USER/misc/ilp_graphene_hbn/Bi_gr_AB_stack_2L_noH.data new file mode 100644 index 0000000000000000000000000000000000000000..756123a6f1eb36940d54985b966ebd790204fd9e --- /dev/null +++ b/examples/USER/misc/ilp_graphene_hbn/Bi_gr_AB_stack_2L_noH.data @@ -0,0 +1,1372 @@ + Generate Bi-layer graphene + + 1360 atoms + + 2 atom types + + 0.000000000000000 42.599999999999994 xlo xhi + 0.000000000000000 41.811706494712695 ylo yhi + 0.000000000000000 100.000000000000000 zlo zhi + + Atoms + + 1 1 1 0.000000000000000 0.000000000000000 1.229756073373903 0.000000000000000 + 2 1 1 0.000000000000000 0.710000000000000 0.000000000000000 0.000000000000000 + 3 1 1 0.000000000000000 2.130000000000000 0.000000000000000 0.000000000000000 + 4 1 1 0.000000000000000 2.840000000000000 1.229756073373903 0.000000000000000 + 5 1 1 0.000000000000000 4.260000000000000 1.229756073373903 0.000000000000000 + 6 1 1 0.000000000000000 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b/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/BNCH-old.ILP deleted file mode 120000 index 9a3bc96225c84d850d5b33d4186162c2add2db2b..0000000000000000000000000000000000000000 --- a/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/BNCH-old.ILP +++ /dev/null @@ -1 +0,0 @@ -../../../../../potentials/BNCH-old.ILP \ No newline at end of file diff --git a/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/Bi_gr_AB_stack_2L_noH_300K.data b/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/Bi_gr_AB_stack_2L_noH_300K.data deleted file mode 100644 index be918065496658880e2a4028354b979f7487870c..0000000000000000000000000000000000000000 --- a/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/Bi_gr_AB_stack_2L_noH_300K.data +++ /dev/null @@ -1,2739 +0,0 @@ -LAMMPS data file via write_data, version 23 Oct 2017, timestep = 1000000 - -1360 atoms -2 atom types - -0.0000000000000000e+00 4.2599999999999994e+01 xlo xhi -0.0000000000000000e+00 4.1811706494712695e+01 ylo yhi 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-5.0993630474754168e+00 -3.1670782848510890e+00 3.7929821457460677e-01 diff --git a/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/CH.airebo b/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/CH.airebo deleted file mode 120000 index 5d070dd3a42b71a731b4fb8bac7418c7593fa43d..0000000000000000000000000000000000000000 --- a/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/CH.airebo +++ /dev/null @@ -1 +0,0 @@ -../../../../../potentials/CH.airebo \ No newline at end of file diff --git a/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/in.bilayer-graphene b/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/in.bilayer-graphene deleted file mode 100644 index 8674917af2c45d20fb4546c2f127c5f2e3aa26f6..0000000000000000000000000000000000000000 --- a/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/in.bilayer-graphene +++ /dev/null @@ -1,61 +0,0 @@ -# Initialization -units metal -boundary p p p -atom_style full -processors * * 1 # domain decomposition over x and y - -# System and atom definition -# we use 2 atom types so that inter- and intra-layer -# interactions can be specified separately -# read lammps data file -read_data Bi_gr_AB_stack_2L_noH_300K.data -mass 1 12.0107 # carbon mass (g/mole) | membrane -mass 2 12.0107 # carbon mass (g/mole) | adsorbate -# Separate atom groups -group membrane type 1 -group adsorbate type 2 - -######################## Potential defition ######################## -pair_style hybrid/overlay rebo ilp/graphene/hbn 16.0 -#################################################################### -pair_coeff * * rebo CH.airebo NULL C # chemical -pair_coeff * * ilp/graphene/hbn BNCH-old.ILP C C # long range -#################################################################### -# Neighbor update settings -neighbor 2.0 bin -neigh_modify every 1 -neigh_modify delay 0 -neigh_modify check yes - -# calculate the COM -variable adsxcom equal xcm(adsorbate,x) -variable adsycom equal xcm(adsorbate,y) -variable adszcom equal xcm(adsorbate,z) -variable adsvxcom equal vcm(adsorbate,x) -variable adsvycom equal vcm(adsorbate,y) -variable adsvzcom equal vcm(adsorbate,z) - -#### Simulation settings #### -timestep 0.001 -#velocity adsorbate create 300.0 12345 -fix subf membrane setforce 0.0 0.0 0.0 -fix thermostat all nve - -compute 0 all pair rebo -compute 1 all pair ilp/graphene/hbn -variable REBO equal c_0 -variable ILP equal c_1 - -############################ - -# Output -thermo 100 -thermo_style custom step etotal pe ke v_REBO v_ILP temp v_adsxcom v_adsycom v_adszcom v_adsvxcom v_adsvycom v_adsvzcom -thermo_modify line one format float %.10f -thermo_modify flush yes norm no lost warn - -#dump 1 all custom 1000 traj.lammpstrj id mol type xu yu zu -#dump_modify 1 format line "%7d %3d %3d %15.10g %15.10g %15.10g" flush yes - -###### Run molecular dynamics ###### -run 1000 diff --git a/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/log.16Mar18.bilayer-graphene.g++.1 b/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/log.16Mar18.bilayer-graphene.g++.1 deleted file mode 100644 index b93108646e4b7f4c2b0547e974669b310cce82f6..0000000000000000000000000000000000000000 --- a/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/log.16Mar18.bilayer-graphene.g++.1 +++ /dev/null @@ -1,137 +0,0 @@ -LAMMPS (8 Mar 2018) - using 1 OpenMP thread(s) per MPI task -# Initialization -units metal -boundary p p p -atom_style full -processors * * 1 # domain decomposition over x and y - -# System and atom definition -# we use 2 atom types so that inter- and intra-layer -# interactions can be specified separately -# read lammps data file -read_data Bi_gr_AB_stack_2L_noH_300K.data - orthogonal box = (0 0 0) to (42.6 41.8117 100) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 1360 atoms - reading velocities ... - 1360 velocities - 0 = max # of 1-2 neighbors - 0 = max # of 1-3 neighbors - 0 = max # of 1-4 neighbors - 1 = max # of special neighbors -mass 1 12.0107 # carbon mass (g/mole) | membrane -mass 2 12.0107 # carbon mass (g/mole) | adsorbate -# Separate atom groups -group membrane type 1 -680 atoms in group membrane -group adsorbate type 2 -680 atoms in group adsorbate - -######################## Potential defition ######################## -pair_style hybrid/overlay rebo ilp/graphene/hbn 16.0 -#################################################################### -pair_coeff * * rebo CH.airebo NULL C # chemical -Reading potential file CH.airebo with DATE: 2011-10-25 -pair_coeff * * ilp/graphene/hbn BNCH-old.ILP C C # long range -#################################################################### -# Neighbor update settings -neighbor 2.0 bin -neigh_modify every 1 -neigh_modify delay 0 -neigh_modify check yes - -# calculate the COM -variable adsxcom equal xcm(adsorbate,x) -variable adsycom equal xcm(adsorbate,y) -variable adszcom equal xcm(adsorbate,z) -variable adsvxcom equal vcm(adsorbate,x) -variable adsvycom equal vcm(adsorbate,y) -variable adsvzcom equal vcm(adsorbate,z) - -#### Simulation settings #### -timestep 0.001 -#velocity adsorbate create 300.0 12345 -fix subf membrane setforce 0.0 0.0 0.0 -fix thermostat all nve - -compute 0 all pair rebo -compute 1 all pair ilp/graphene/hbn -variable REBO equal c_0 -variable ILP equal c_1 - -############################ - -# Output -thermo 100 -thermo_style custom step etotal pe ke v_REBO v_ILP temp v_adsxcom v_adsycom v_adszcom v_adsvxcom v_adsvycom v_adsvzcom -thermo_modify line one format float %.10f -thermo_modify flush yes norm no lost warn - -#dump 1 all custom 1000 traj.lammpstrj id mol type xu yu zu -#dump_modify 1 format line "%7d %3d %3d %15.10g %15.10g %15.10g" flush yes - -###### Run molecular dynamics ###### -run 1000 -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 18 - ghost atom cutoff = 18 - binsize = 9, bins = 5 5 12 - 2 neighbor lists, perpetual/occasional/extra = 2 0 0 - (1) pair rebo, perpetual, skip from (2) - attributes: full, newton on, ghost - pair build: skip/ghost - stencil: none - bin: none - (2) pair ilp/graphene/hbn, perpetual - attributes: full, newton on, ghost - pair build: full/bin/ghost - stencil: full/ghost/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 16.96 | 16.96 | 16.96 Mbytes -Step TotEng PotEng KinEng v_REBO v_ILP Temp v_adsxcom v_adsycom v_adszcom v_adsvxcom v_adsvycom v_adsvzcom - 0 -5029.3801131277 -5044.0700799791 14.6899668514 -5011.2636297759 -32.8064502032 83.6251135127 22.0155657205 20.2812150219 3.4623630945 0.0282287195 0.0535565745 0.2193320108 - 100 -5029.3895815657 -5045.3201249690 15.9305434033 -5012.4897058028 -32.8304191662 90.6873047362 22.0181751545 20.2867946176 3.4502536831 0.0239131349 0.0576557373 -0.4387830564 - 200 -5029.3874064119 -5045.8119502228 16.4245438109 -5012.7276250747 -33.0843251481 93.4994853617 22.0202931358 20.2926890775 3.3883512918 0.0180268639 0.0596894423 -0.6964675465 - 300 -5029.3851410393 -5044.9928147367 15.6076736974 -5012.1131531405 -32.8796615962 88.8493144891 22.0216852689 20.2985091183 3.3368274018 0.0093519893 0.0546775051 -0.2110676539 - 400 -5029.3900102082 -5045.6706717598 16.2806615516 -5012.7330095297 -32.9376622301 92.6804113372 22.0220931529 20.3035219616 3.3560233852 -0.0015365116 0.0454268927 0.5478139709 - 500 -5029.3985510533 -5046.0433160610 16.6447650078 -5013.0924334585 -32.9508826025 94.7531316612 22.0214795944 20.3074656871 3.4232399722 -0.0107212024 0.0332249366 0.6595923534 - 600 -5029.3929936746 -5045.4367231195 16.0437294449 -5012.7046931021 -32.7320300174 91.3316353653 22.0200027176 20.3101652565 3.4651727438 -0.0178110391 0.0210056002 0.1144372537 - 700 -5029.3934435811 -5045.6074608403 16.2140172592 -5012.7886962164 -32.8187646239 92.3010274644 22.0178838793 20.3116257077 3.4432436715 -0.0242636237 0.0078323424 -0.5162836955 - 800 -5029.3892931255 -5046.2270462380 16.8377531124 -5013.2383770824 -32.9886691555 95.8517489911 22.0151485191 20.3116305041 3.3780520461 -0.0302821178 -0.0083184719 -0.6710801515 - 900 -5029.3930414672 -5046.0272003818 16.6341589146 -5013.2317798384 -32.7954205434 94.6927546874 22.0119224940 20.3099187654 3.3350551183 -0.0341747588 -0.0256858066 -0.0799872839 - 1000 -5029.3908907831 -5045.6437703691 16.2528795861 -5012.6800867885 -32.9636835807 92.5222578135 22.0084902521 20.3065746721 3.3658243730 -0.0336536245 -0.0406018547 0.6191660974 -Loop time of 137.46 on 1 procs for 1000 steps with 1360 atoms - -Performance: 0.629 ns/day, 38.183 hours/ns, 7.275 timesteps/s -95.1% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 137.33 | 137.33 | 137.33 | 0.0 | 99.90 -Bond | 0.00071788 | 0.00071788 | 0.00071788 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.067907 | 0.067907 | 0.067907 | 0.0 | 0.05 -Output | 0.0016029 | 0.0016029 | 0.0016029 | 0.0 | 0.00 -Modify | 0.036542 | 0.036542 | 0.036542 | 0.0 | 0.03 -Other | | 0.02574 | | | 0.02 - -Nlocal: 1360 ave 1360 max 1360 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 7964 ave 7964 max 7964 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 265206 ave 265206 max 265206 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 265206 -Ave neighs/atom = 195.004 -Ave special neighs/atom = 0 -Neighbor list builds = 0 -Dangerous builds = 0 -Total wall time: 0:02:17 diff --git a/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/log.16Mar18.bilayer-graphene.g++.4 b/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/log.16Mar18.bilayer-graphene.g++.4 deleted file mode 100644 index 6e28672714f06cca9de3d871692a026dd028e7fc..0000000000000000000000000000000000000000 --- a/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/log.16Mar18.bilayer-graphene.g++.4 +++ /dev/null @@ -1,137 +0,0 @@ -LAMMPS (8 Mar 2018) - using 1 OpenMP thread(s) per MPI task -# Initialization -units metal -boundary p p p -atom_style full -processors * * 1 # domain decomposition over x and y - -# System and atom definition -# we use 2 atom types so that inter- and intra-layer -# interactions can be specified separately -# read lammps data file -read_data Bi_gr_AB_stack_2L_noH_300K.data - orthogonal box = (0 0 0) to (42.6 41.8117 100) - 2 by 2 by 1 MPI processor grid - reading atoms ... - 1360 atoms - reading velocities ... - 1360 velocities - 0 = max # of 1-2 neighbors - 0 = max # of 1-3 neighbors - 0 = max # of 1-4 neighbors - 1 = max # of special neighbors -mass 1 12.0107 # carbon mass (g/mole) | membrane -mass 2 12.0107 # carbon mass (g/mole) | adsorbate -# Separate atom groups -group membrane type 1 -680 atoms in group membrane -group adsorbate type 2 -680 atoms in group adsorbate - -######################## Potential defition ######################## -pair_style hybrid/overlay rebo ilp/graphene/hbn 16.0 -#################################################################### -pair_coeff * * rebo CH.airebo NULL C # chemical -Reading potential file CH.airebo with DATE: 2011-10-25 -pair_coeff * * ilp/graphene/hbn BNCH-old.ILP C C # long range -#################################################################### -# Neighbor update settings -neighbor 2.0 bin -neigh_modify every 1 -neigh_modify delay 0 -neigh_modify check yes - -# calculate the COM -variable adsxcom equal xcm(adsorbate,x) -variable adsycom equal xcm(adsorbate,y) -variable adszcom equal xcm(adsorbate,z) -variable adsvxcom equal vcm(adsorbate,x) -variable adsvycom equal vcm(adsorbate,y) -variable adsvzcom equal vcm(adsorbate,z) - -#### Simulation settings #### -timestep 0.001 -#velocity adsorbate create 300.0 12345 -fix subf membrane setforce 0.0 0.0 0.0 -fix thermostat all nve - -compute 0 all pair rebo -compute 1 all pair ilp/graphene/hbn -variable REBO equal c_0 -variable ILP equal c_1 - -############################ - -# Output -thermo 100 -thermo_style custom step etotal pe ke v_REBO v_ILP temp v_adsxcom v_adsycom v_adszcom v_adsvxcom v_adsvycom v_adsvzcom -thermo_modify line one format float %.10f -thermo_modify flush yes norm no lost warn - -#dump 1 all custom 1000 traj.lammpstrj id mol type xu yu zu -#dump_modify 1 format line "%7d %3d %3d %15.10g %15.10g %15.10g" flush yes - -###### Run molecular dynamics ###### -run 1000 -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 18 - ghost atom cutoff = 18 - binsize = 9, bins = 5 5 12 - 2 neighbor lists, perpetual/occasional/extra = 2 0 0 - (1) pair rebo, perpetual, skip from (2) - attributes: full, newton on, ghost - pair build: skip/ghost - stencil: none - bin: none - (2) pair ilp/graphene/hbn, perpetual - attributes: full, newton on, ghost - pair build: full/bin/ghost - stencil: full/ghost/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 11.13 | 11.13 | 11.13 Mbytes -Step TotEng PotEng KinEng v_REBO v_ILP Temp v_adsxcom v_adsycom v_adszcom v_adsvxcom v_adsvycom v_adsvzcom - 0 -5029.3801131277 -5044.0700799791 14.6899668514 -5011.2636297759 -32.8064502032 83.6251135127 22.0155657205 20.2812150219 3.4623630945 0.0282287195 0.0535565745 0.2193320108 - 100 -5029.3895815657 -5045.3201249690 15.9305434033 -5012.4897058028 -32.8304191662 90.6873047362 22.0181751545 20.2867946176 3.4502536831 0.0239131349 0.0576557373 -0.4387830564 - 200 -5029.3874064119 -5045.8119502228 16.4245438109 -5012.7276250747 -33.0843251481 93.4994853617 22.0202931358 20.2926890775 3.3883512918 0.0180268639 0.0596894423 -0.6964675465 - 300 -5029.3851410393 -5044.9928147367 15.6076736974 -5012.1131531405 -32.8796615962 88.8493144891 22.0216852689 20.2985091183 3.3368274018 0.0093519893 0.0546775051 -0.2110676539 - 400 -5029.3900102082 -5045.6706717598 16.2806615516 -5012.7330095297 -32.9376622301 92.6804113371 22.0220931529 20.3035219616 3.3560233852 -0.0015365116 0.0454268927 0.5478139709 - 500 -5029.3985510533 -5046.0433160611 16.6447650078 -5013.0924334585 -32.9508826025 94.7531316612 22.0214795944 20.3074656871 3.4232399722 -0.0107212024 0.0332249366 0.6595923534 - 600 -5029.3929936746 -5045.4367231195 16.0437294449 -5012.7046931021 -32.7320300174 91.3316353653 22.0200027176 20.3101652565 3.4651727438 -0.0178110391 0.0210056002 0.1144372537 - 700 -5029.3934435811 -5045.6074608403 16.2140172592 -5012.7886962164 -32.8187646239 92.3010274643 22.0178838793 20.3116257077 3.4432436715 -0.0242636237 0.0078323424 -0.5162836955 - 800 -5029.3892931255 -5046.2270462380 16.8377531124 -5013.2383770824 -32.9886691555 95.8517489911 22.0151485191 20.3116305041 3.3780520461 -0.0302821178 -0.0083184719 -0.6710801515 - 900 -5029.3930414671 -5046.0272003818 16.6341589146 -5013.2317798384 -32.7954205434 94.6927546874 22.0119224940 20.3099187654 3.3350551183 -0.0341747588 -0.0256858066 -0.0799872839 - 1000 -5029.3908907831 -5045.6437703692 16.2528795861 -5012.6800867885 -32.9636835807 92.5222578135 22.0084902521 20.3065746721 3.3658243730 -0.0336536245 -0.0406018547 0.6191660974 -Loop time of 36.0917 on 4 procs for 1000 steps with 1360 atoms - -Performance: 2.394 ns/day, 10.025 hours/ns, 27.707 timesteps/s -97.6% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 33.204 | 34.289 | 35.893 | 17.3 | 95.01 -Bond | 0.00038719 | 0.00065947 | 0.00097609 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.1539 | 1.7595 | 2.8464 | 76.7 | 4.88 -Output | 0.0013447 | 0.0014529 | 0.0016887 | 0.4 | 0.00 -Modify | 0.010811 | 0.012037 | 0.013764 | 1.0 | 0.03 -Other | | 0.0287 | | | 0.08 - -Nlocal: 340 ave 344 max 334 min -Histogram: 1 0 0 0 0 0 1 0 1 1 -Nghost: 4628 ave 4634 max 4624 min -Histogram: 1 0 1 0 1 0 0 0 0 1 -Neighs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -FullNghs: 66301.5 ave 67860 max 63963 min -Histogram: 1 0 0 0 0 0 1 0 1 1 - -Total # of neighbors = 265206 -Ave neighs/atom = 195.004 -Ave special neighs/atom = 0 -Neighbor list builds = 0 -Dangerous builds = 0 -Total wall time: 0:00:36 diff --git a/examples/USER/misc/ilp_graphene_hbn/gr-hBN/BNC.tersoff b/examples/USER/misc/ilp_graphene_hbn/gr-hBN/BNC.tersoff deleted file mode 120000 index 0c35f80da12a51e2010dd75728c6f032c4ce0979..0000000000000000000000000000000000000000 --- a/examples/USER/misc/ilp_graphene_hbn/gr-hBN/BNC.tersoff +++ /dev/null @@ -1 +0,0 @@ -../../../../../potentials/BNC.tersoff \ No newline at end of file diff --git a/examples/USER/misc/ilp_graphene_hbn/gr-hBN/BNCH-old.ILP b/examples/USER/misc/ilp_graphene_hbn/gr-hBN/BNCH-old.ILP deleted file mode 120000 index 9a3bc96225c84d850d5b33d4186162c2add2db2b..0000000000000000000000000000000000000000 --- a/examples/USER/misc/ilp_graphene_hbn/gr-hBN/BNCH-old.ILP +++ /dev/null @@ -1 +0,0 @@ -../../../../../potentials/BNCH-old.ILP \ No newline at end of file diff --git a/examples/USER/misc/ilp_graphene_hbn/gr-hBN/CH.airebo b/examples/USER/misc/ilp_graphene_hbn/gr-hBN/CH.airebo deleted file mode 120000 index 5d070dd3a42b71a731b4fb8bac7418c7593fa43d..0000000000000000000000000000000000000000 --- a/examples/USER/misc/ilp_graphene_hbn/gr-hBN/CH.airebo +++ /dev/null @@ -1 +0,0 @@ -../../../../../potentials/CH.airebo \ No newline at end of file diff --git a/examples/USER/misc/ilp_graphene_hbn/gr-hBN/in.grhBN b/examples/USER/misc/ilp_graphene_hbn/gr-hBN/in.grhBN deleted file mode 100644 index bad7b17fded246a56721ea3ab93748282579db6d..0000000000000000000000000000000000000000 --- a/examples/USER/misc/ilp_graphene_hbn/gr-hBN/in.grhBN +++ /dev/null @@ -1,71 +0,0 @@ -# Initialization -units metal -boundary p p p -atom_style full -processors * * 1 # domain decomposition over x and y - -# System and atom definition -# we use 2 atom types so that inter- and intra-layer -# interactions can be specified separately -read_data gr_hBN_Cstack_2L_noH.data -mass 1 10.8110 # boron mass (g/mole) | membrane -mass 2 14.0067 # nitrogen mass (g/mole) | membrane -mass 3 12.0107 # carbon mass (g/mole) | adsorbate -# Separate atom groups -group membrane type 1 2 -group adsorbate type 3 - -######################## Potential defition ######################## -pair_style hybrid/overlay rebo tersoff ilp/graphene/hbn 16.0 coul/shield 16.0 -#################################################################### -pair_coeff * * rebo CH.airebo NULL NULL C # chemical -pair_coeff * * tersoff BNC.tersoff B N NULL # chemical -pair_coeff * * ilp/graphene/hbn BNCH-old.ILP B N C # long range -pair_coeff 1 1 coul/shield 0.70 -pair_coeff 1 2 coul/shield 0.69498201415576216335 -pair_coeff 2 2 coul/shield 0.69 -#################################################################### -# Neighbor update settings -neighbor 2.0 bin -neigh_modify every 1 -neigh_modify delay 0 -neigh_modify check yes - -# calculate the COM -variable adsxcom equal xcm(adsorbate,x) -variable adsycom equal xcm(adsorbate,y) -variable adszcom equal xcm(adsorbate,z) -variable adsvxcom equal vcm(adsorbate,x) -variable adsvycom equal vcm(adsorbate,y) -variable adsvzcom equal vcm(adsorbate,z) - -#### Simulation settings #### -timestep 0.001 -velocity all create 300.0 12345 -fix thermostat all nve - -compute 0 all pair rebo -compute 1 all pair tersoff -compute 2 all pair ilp/graphene/hbn -compute 3 all pair coul/shield -variable REBO equal c_0 -variable Tersoff equal c_1 -variable EILP equal c_2 -variable Ecoul equal c_3 - -# Calculate the pair potential between the substrate and slider -compute sldsub adsorbate group/group membrane -variable Evdw equal c_sldsub - -############################ - -# Output -thermo 100 -thermo_style custom step etotal pe ke v_Evdw v_Tersoff v_REBO v_EILP v_Ecoul temp v_adsxcom v_adsycom v_adszcom v_adsvxcom v_adsvycom v_adsvzcom -thermo_modify line one format float %.10f - -#dump 1 all custom 1000 traj.lammpstrj id mol type xu yu zu -#dump_modify 1 format line "%7d %3d %3d %15.10g %15.10g %15.10g" flush yes - -###### Run molecular dynamics ###### -run 1000 diff --git a/examples/USER/misc/ilp_graphene_hbn/gr-hBN/log.16Mar18.grhBN.g++.1 b/examples/USER/misc/ilp_graphene_hbn/gr-hBN/log.16Mar18.grhBN.g++.1 deleted file mode 100644 index e5bce94ef43d470e218e1599d29592ac1b1d4b17..0000000000000000000000000000000000000000 --- a/examples/USER/misc/ilp_graphene_hbn/gr-hBN/log.16Mar18.grhBN.g++.1 +++ /dev/null @@ -1,171 +0,0 @@ -LAMMPS (8 Mar 2018) - using 1 OpenMP thread(s) per MPI task -# Initialization -units metal -boundary p p p -atom_style full -processors * * 1 # domain decomposition over x and y - -# System and atom definition -# we use 2 atom types so that inter- and intra-layer -# interactions can be specified separately -read_data gr_hBN_Cstack_2L_noH.data - orthogonal box = (0 0 0) to (44.583 42.9 100) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 1440 atoms - 0 = max # of 1-2 neighbors - 0 = max # of 1-3 neighbors - 0 = max # of 1-4 neighbors - 1 = max # of special neighbors -mass 1 10.8110 # boron mass (g/mole) | membrane -mass 2 14.0067 # nitrogen mass (g/mole) | membrane -mass 3 12.0107 # carbon mass (g/mole) | adsorbate -# Separate atom groups -group membrane type 1 2 -720 atoms in group membrane -group adsorbate type 3 -720 atoms in group adsorbate - -######################## Potential defition ######################## -pair_style hybrid/overlay rebo tersoff ilp/graphene/hbn 16.0 coul/shield 16.0 -#################################################################### -pair_coeff * * rebo CH.airebo NULL NULL C # chemical -Reading potential file CH.airebo with DATE: 2011-10-25 -pair_coeff * * tersoff BNC.tersoff B N NULL # chemical -Reading potential file BNC.tersoff with DATE: 2013-03-21 -pair_coeff * * ilp/graphene/hbn BNCH-old.ILP B N C # long range -pair_coeff 1 1 coul/shield 0.70 -pair_coeff 1 2 coul/shield 0.69498201415576216335 -pair_coeff 2 2 coul/shield 0.69 -#################################################################### -# Neighbor update settings -neighbor 2.0 bin -neigh_modify every 1 -neigh_modify delay 0 -neigh_modify check yes - -# calculate the COM -variable adsxcom equal xcm(adsorbate,x) -variable adsycom equal xcm(adsorbate,y) -variable adszcom equal xcm(adsorbate,z) -variable adsvxcom equal vcm(adsorbate,x) -variable adsvycom equal vcm(adsorbate,y) -variable adsvzcom equal vcm(adsorbate,z) - -#### Simulation settings #### -timestep 0.001 -velocity all create 300.0 12345 -fix thermostat all nve - -compute 0 all pair rebo -compute 1 all pair tersoff -compute 2 all pair ilp/graphene/hbn -compute 3 all pair coul/shield -variable REBO equal c_0 -variable Tersoff equal c_1 -variable EILP equal c_2 -variable Ecoul equal c_3 - -# Calculate the pair potential between the substrate and slider -compute sldsub adsorbate group/group membrane -variable Evdw equal c_sldsub - -############################ - -# Output -thermo 100 -thermo_style custom step etotal pe ke v_Evdw v_Tersoff v_REBO v_EILP v_Ecoul temp v_adsxcom v_adsycom v_adszcom v_adsvxcom v_adsvycom v_adsvzcom -thermo_modify line one format float %.10f - -#dump 1 all custom 1000 traj.lammpstrj id mol type xu yu zu -#dump_modify 1 format line "%7d %3d %3d %15.10g %15.10g %15.10g" flush yes - -###### Run molecular dynamics ###### -run 1000 -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 18 - ghost atom cutoff = 18 - binsize = 9, bins = 5 5 12 - 7 neighbor lists, perpetual/occasional/extra = 6 1 0 - (1) pair rebo, perpetual, skip from (3) - attributes: full, newton on, ghost - pair build: skip/ghost - stencil: none - bin: none - (2) pair tersoff, perpetual, skip from (6) - attributes: full, newton on - pair build: skip - stencil: none - bin: none - (3) pair ilp/graphene/hbn, perpetual - attributes: full, newton on, ghost - pair build: full/bin/ghost - stencil: full/ghost/bin/3d - bin: standard - (4) pair coul/shield, perpetual, half/full from (2) - attributes: half, newton on - pair build: halffull/newton/skip - stencil: none - bin: none - (5) compute group/group, occasional, copy from (7) - attributes: half, newton on - pair build: copy - stencil: none - bin: none - (6) neighbor class addition, perpetual, copy from (3) - attributes: full, newton on - pair build: copy - stencil: none - bin: none - (7) neighbor class addition, perpetual, half/full from (6) - attributes: half, newton on - pair build: halffull/newton - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 25.93 | 25.93 | 25.93 Mbytes -Step TotEng PotEng KinEng v_Evdw v_Tersoff v_REBO v_EILP v_Ecoul Temp v_adsxcom v_adsycom v_adszcom v_adsvxcom v_adsvycom v_adsvzcom - 0 -10708.4531746010 -10764.2547791975 55.8016045965 -66.8250335416 -5401.7347845703 -5322.2780762734 -40.2419183538 0.0000000000 300.0000000000 21.6722857297 22.1650000000 3.3300000000 0.1682661410 -0.0842226772 0.1056563755 - 100 -10708.2491256387 -10738.4532793285 30.2041536898 -68.8603937785 -5389.4304136167 -5309.6361134033 -39.3867523085 0.0000000000 162.3832535368 21.6879886706 22.1574778199 3.3223279482 0.1346509596 -0.0580689194 -0.1274433614 - 200 -10708.1985754490 -10736.7142682477 28.5156927987 -70.0276479251 -5388.8677096501 -5308.3263464524 -39.5202121452 0.0000000000 153.3057678444 21.6968427596 22.1541506320 3.3143666142 0.0334706445 -0.0081639882 -0.0055006321 - 300 -10708.1878214116 -10736.9033486636 28.7155272520 -68.2422175765 -5388.5952548022 -5308.9505338445 -39.3575600169 0.0000000000 154.3801157314 21.6939171741 22.1551483321 3.3251666346 -0.0896064591 0.0248921781 0.1717740196 - 400 -10708.2036103906 -10738.2295882994 30.0259779088 -67.4993928655 -5389.4510311345 -5309.1985887571 -39.5799684078 0.0000000000 161.4253467759 21.6806789605 22.1589742804 3.3300374170 -0.1615300496 0.0532638209 -0.1185426799 - 500 -10708.1853082161 -10736.0245173060 27.8392090900 -69.9737746636 -5387.9379921501 -5308.5551693329 -39.5313558230 0.0000000000 149.6688632411 21.6641276776 22.1655659011 3.3143210751 -0.1579504334 0.0766822604 -0.1154029266 - 600 -10708.1781001285 -10736.4254568396 28.2473567110 -69.9368770273 -5388.3515507737 -5308.6700567475 -39.4038493184 0.0000000000 151.8631421907 21.6516789999 22.1733266592 3.3149997184 -0.0805825343 0.0684349609 0.1419617624 - 700 -10708.1867253590 -10736.6143955088 28.4276701498 -67.1597096579 -5387.8570063253 -5309.0676141640 -39.6897750195 0.0000000000 152.8325414049 21.6489884054 22.1774523945 3.3315351816 0.0259900263 0.0094570835 0.0707953688 - 800 -10708.1733385055 -10736.0277775931 27.8544390876 -68.6354557276 -5388.1933954711 -5308.5094712719 -39.3249108500 0.0000000000 149.7507425941 21.6565725156 22.1751617515 3.3227650180 0.1222442823 -0.0531420670 -0.1677749693 - 900 -10708.1827888042 -10737.2646739167 29.0818851126 -70.2218493216 -5387.9824857335 -5309.6527953488 -39.6293928345 0.0000000000 156.3497250098 21.6716950833 22.1680989334 3.3131455846 0.1650154385 -0.0820901425 0.0072049300 - 1000 -10708.1804322657 -10736.1966428009 28.0162105352 -68.3753745517 -5388.2611029662 -5308.4521913187 -39.4833485160 0.0000000000 150.6204565501 21.6865468141 22.1602434319 3.3246621699 0.1213363701 -0.0688593023 0.1701174943 -Loop time of 149.449 on 1 procs for 1000 steps with 1440 atoms - -Performance: 0.578 ns/day, 41.514 hours/ns, 6.691 timesteps/s -96.7% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 149.06 | 149.06 | 149.06 | 0.0 | 99.74 -Bond | 0.00082946 | 0.00082946 | 0.00082946 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.068351 | 0.068351 | 0.068351 | 0.0 | 0.05 -Output | 0.25935 | 0.25935 | 0.25935 | 0.0 | 0.17 -Modify | 0.030915 | 0.030915 | 0.030915 | 0.0 | 0.02 -Other | | 0.02702 | | | 0.02 - -Nlocal: 1440 ave 1440 max 1440 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 8180 ave 8180 max 8180 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 140400 ave 140400 max 140400 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 280800 ave 280800 max 280800 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 280800 -Ave neighs/atom = 195 -Ave special neighs/atom = 0 -Neighbor list builds = 0 -Dangerous builds = 0 -Total wall time: 0:02:29 diff --git a/examples/USER/misc/ilp_graphene_hbn/gr-hBN/log.16Mar18.grhBN.g++.4 b/examples/USER/misc/ilp_graphene_hbn/gr-hBN/log.16Mar18.grhBN.g++.4 deleted file mode 100644 index 86e93369ff350f576e25f57bed459f9ff5089e55..0000000000000000000000000000000000000000 --- a/examples/USER/misc/ilp_graphene_hbn/gr-hBN/log.16Mar18.grhBN.g++.4 +++ /dev/null @@ -1,171 +0,0 @@ -LAMMPS (8 Mar 2018) - using 1 OpenMP thread(s) per MPI task -# Initialization -units metal -boundary p p p -atom_style full -processors * * 1 # domain decomposition over x and y - -# System and atom definition -# we use 2 atom types so that inter- and intra-layer -# interactions can be specified separately -read_data gr_hBN_Cstack_2L_noH.data - orthogonal box = (0 0 0) to (44.583 42.9 100) - 2 by 2 by 1 MPI processor grid - reading atoms ... - 1440 atoms - 0 = max # of 1-2 neighbors - 0 = max # of 1-3 neighbors - 0 = max # of 1-4 neighbors - 1 = max # of special neighbors -mass 1 10.8110 # boron mass (g/mole) | membrane -mass 2 14.0067 # nitrogen mass (g/mole) | membrane -mass 3 12.0107 # carbon mass (g/mole) | adsorbate -# Separate atom groups -group membrane type 1 2 -720 atoms in group membrane -group adsorbate type 3 -720 atoms in group adsorbate - -######################## Potential defition ######################## -pair_style hybrid/overlay rebo tersoff ilp/graphene/hbn 16.0 coul/shield 16.0 -#################################################################### -pair_coeff * * rebo CH.airebo NULL NULL C # chemical -Reading potential file CH.airebo with DATE: 2011-10-25 -pair_coeff * * tersoff BNC.tersoff B N NULL # chemical -Reading potential file BNC.tersoff with DATE: 2013-03-21 -pair_coeff * * ilp/graphene/hbn BNCH-old.ILP B N C # long range -pair_coeff 1 1 coul/shield 0.70 -pair_coeff 1 2 coul/shield 0.69498201415576216335 -pair_coeff 2 2 coul/shield 0.69 -#################################################################### -# Neighbor update settings -neighbor 2.0 bin -neigh_modify every 1 -neigh_modify delay 0 -neigh_modify check yes - -# calculate the COM -variable adsxcom equal xcm(adsorbate,x) -variable adsycom equal xcm(adsorbate,y) -variable adszcom equal xcm(adsorbate,z) -variable adsvxcom equal vcm(adsorbate,x) -variable adsvycom equal vcm(adsorbate,y) -variable adsvzcom equal vcm(adsorbate,z) - -#### Simulation settings #### -timestep 0.001 -velocity all create 300.0 12345 -fix thermostat all nve - -compute 0 all pair rebo -compute 1 all pair tersoff -compute 2 all pair ilp/graphene/hbn -compute 3 all pair coul/shield -variable REBO equal c_0 -variable Tersoff equal c_1 -variable EILP equal c_2 -variable Ecoul equal c_3 - -# Calculate the pair potential between the substrate and slider -compute sldsub adsorbate group/group membrane -variable Evdw equal c_sldsub - -############################ - -# Output -thermo 100 -thermo_style custom step etotal pe ke v_Evdw v_Tersoff v_REBO v_EILP v_Ecoul temp v_adsxcom v_adsycom v_adszcom v_adsvxcom v_adsvycom v_adsvzcom -thermo_modify line one format float %.10f - -#dump 1 all custom 1000 traj.lammpstrj id mol type xu yu zu -#dump_modify 1 format line "%7d %3d %3d %15.10g %15.10g %15.10g" flush yes - -###### Run molecular dynamics ###### -run 1000 -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 18 - ghost atom cutoff = 18 - binsize = 9, bins = 5 5 12 - 7 neighbor lists, perpetual/occasional/extra = 6 1 0 - (1) pair rebo, perpetual, skip from (3) - attributes: full, newton on, ghost - pair build: skip/ghost - stencil: none - bin: none - (2) pair tersoff, perpetual, skip from (6) - attributes: full, newton on - pair build: skip - stencil: none - bin: none - (3) pair ilp/graphene/hbn, perpetual - attributes: full, newton on, ghost - pair build: full/bin/ghost - stencil: full/ghost/bin/3d - bin: standard - (4) pair coul/shield, perpetual, half/full from (2) - attributes: half, newton on - pair build: halffull/newton/skip - stencil: none - bin: none - (5) compute group/group, occasional, copy from (7) - attributes: half, newton on - pair build: copy - stencil: none - bin: none - (6) neighbor class addition, perpetual, copy from (3) - attributes: full, newton on - pair build: copy - stencil: none - bin: none - (7) neighbor class addition, perpetual, half/full from (6) - attributes: half, newton on - pair build: halffull/newton - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes -Step TotEng PotEng KinEng v_Evdw v_Tersoff v_REBO v_EILP v_Ecoul Temp v_adsxcom v_adsycom v_adszcom v_adsvxcom v_adsvycom v_adsvzcom - 0 -10708.4531746011 -10764.2547791976 55.8016045965 -66.8250335415 -5401.7347845703 -5322.2780762735 -40.2419183538 0.0000000000 300.0000000000 21.6722857297 22.1650000000 3.3300000000 0.1682661410 -0.0842226772 0.1056563755 - 100 -10708.2491256387 -10738.4532793285 30.2041536898 -68.8603937785 -5389.4304136167 -5309.6361134033 -39.3867523085 0.0000000000 162.3832535368 21.6879886706 22.1574778199 3.3223279482 0.1346509596 -0.0580689194 -0.1274433614 - 200 -10708.1985754490 -10736.7142682477 28.5156927987 -70.0276479251 -5388.8677096501 -5308.3263464524 -39.5202121452 0.0000000000 153.3057678444 21.6968427596 22.1541506320 3.3143666142 0.0334706445 -0.0081639882 -0.0055006321 - 300 -10708.1878214116 -10736.9033486636 28.7155272520 -68.2422175765 -5388.5952548022 -5308.9505338445 -39.3575600169 0.0000000000 154.3801157314 21.6939171741 22.1551483321 3.3251666346 -0.0896064591 0.0248921781 0.1717740196 - 400 -10708.2036103906 -10738.2295882994 30.0259779088 -67.4993928655 -5389.4510311345 -5309.1985887571 -39.5799684078 0.0000000000 161.4253467759 21.6806789605 22.1589742804 3.3300374170 -0.1615300496 0.0532638209 -0.1185426799 - 500 -10708.1853082161 -10736.0245173060 27.8392090900 -69.9737746636 -5387.9379921501 -5308.5551693329 -39.5313558230 0.0000000000 149.6688632411 21.6641276776 22.1655659011 3.3143210751 -0.1579504334 0.0766822604 -0.1154029266 - 600 -10708.1781001285 -10736.4254568396 28.2473567110 -69.9368770273 -5388.3515507736 -5308.6700567475 -39.4038493184 0.0000000000 151.8631421907 21.6516789999 22.1733266592 3.3149997184 -0.0805825343 0.0684349609 0.1419617624 - 700 -10708.1867253590 -10736.6143955089 28.4276701498 -67.1597096579 -5387.8570063253 -5309.0676141640 -39.6897750195 0.0000000000 152.8325414049 21.6489884054 22.1774523945 3.3315351816 0.0259900263 0.0094570835 0.0707953688 - 800 -10708.1733385055 -10736.0277775930 27.8544390876 -68.6354557276 -5388.1933954711 -5308.5094712719 -39.3249108500 0.0000000000 149.7507425941 21.6565725156 22.1751617515 3.3227650180 0.1222442823 -0.0531420670 -0.1677749693 - 900 -10708.1827888042 -10737.2646739167 29.0818851126 -70.2218493216 -5387.9824857335 -5309.6527953488 -39.6293928345 0.0000000000 156.3497250098 21.6716950833 22.1680989334 3.3131455846 0.1650154385 -0.0820901425 0.0072049300 - 1000 -10708.1804322657 -10736.1966428009 28.0162105352 -68.3753745517 -5388.2611029662 -5308.4521913187 -39.4833485160 0.0000000000 150.6204565501 21.6865468141 22.1602434319 3.3246621699 0.1213363701 -0.0688593023 0.1701174943 -Loop time of 39.6206 on 4 procs for 1000 steps with 1440 atoms - -Performance: 2.181 ns/day, 11.006 hours/ns, 25.239 timesteps/s -98.9% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 34.948 | 37.122 | 39.309 | 31.6 | 93.69 -Bond | 0.00046444 | 0.0005914 | 0.00089121 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.20131 | 2.3895 | 4.565 | 124.7 | 6.03 -Output | 0.069107 | 0.069157 | 0.069264 | 0.0 | 0.17 -Modify | 0.010056 | 0.010403 | 0.010688 | 0.3 | 0.03 -Other | | 0.02875 | | | 0.07 - -Nlocal: 360 ave 380 max 340 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Nghost: 4716 ave 4736 max 4696 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Neighs: 35100 ave 37050 max 33150 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -FullNghs: 70200 ave 74100 max 66300 min -Histogram: 2 0 0 0 0 0 0 0 0 2 - -Total # of neighbors = 280800 -Ave neighs/atom = 195 -Ave special neighs/atom = 0 -Neighbor list builds = 0 -Dangerous builds = 0 -Total wall time: 0:00:39 diff --git a/examples/USER/misc/ilp_graphene_hbn/gr-hBN/gr_hBN_Cstack_2L_noH.data b/examples/USER/misc/ilp_graphene_hbn/gr_hBN_Cstack_2L_noH.data similarity index 100% rename from examples/USER/misc/ilp_graphene_hbn/gr-hBN/gr_hBN_Cstack_2L_noH.data rename to examples/USER/misc/ilp_graphene_hbn/gr_hBN_Cstack_2L_noH.data diff --git a/examples/USER/misc/ilp_graphene_hbn/hBN_AA_prime_stack_2L_noH.data b/examples/USER/misc/ilp_graphene_hbn/hBN_AA_prime_stack_2L_noH.data new file mode 100644 index 0000000000000000000000000000000000000000..b965f74d30909b8fc43826dcc3bbe67fe0b02204 --- /dev/null +++ b/examples/USER/misc/ilp_graphene_hbn/hBN_AA_prime_stack_2L_noH.data @@ -0,0 +1,1372 @@ + Generate Bi-layer hBN + + 1360 atoms + + 4 atom types + + 0.000000000000000 43.379999999999995 xlo xhi + 0.000000000000000 42.577272951658138 ylo yhi + 0.000000000000000 100.000000000000000 zlo zhi + + Atoms + + 1 1 1 0.42000 0.000000000000000 1.252272733872298 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41.325000217785835 3.330000000000000 + 1354 2 3 0.42000 35.427000000000000 40.072727483913539 3.330000000000000 + 1355 2 4 -0.42000 36.872999999999998 40.072727483913539 3.330000000000000 + 1356 2 3 0.42000 37.596000000000004 41.325000217785835 3.330000000000000 + 1357 2 4 -0.42000 39.042000000000002 41.325000217785835 3.330000000000000 + 1358 2 3 0.42000 39.765000000000001 40.072727483913539 3.330000000000000 + 1359 2 4 -0.42000 41.210999999999999 40.072727483913539 3.330000000000000 + 1360 2 3 0.42000 41.934000000000005 41.325000217785835 3.330000000000000 diff --git a/examples/USER/misc/ilp_graphene_hbn/in.bilayer-graphene b/examples/USER/misc/ilp_graphene_hbn/in.bilayer-graphene new file mode 100644 index 0000000000000000000000000000000000000000..0ef2787744d2fb2beb4e561d76f71295d080525e --- /dev/null +++ b/examples/USER/misc/ilp_graphene_hbn/in.bilayer-graphene @@ -0,0 +1,51 @@ +# Initialization +units metal +boundary p p p +atom_style full +processors * * 1 # domain decomposition over x and y + +# System and atom definition +# we use different molecule ids for each layer of hBN +# so that inter- and intra-layer +# interactions can be specified separately + +read_data Bi_gr_AB_stack_2L_noH.data +mass 1 12.0107 # carbon mass (g/mole) | membrane +mass 2 12.0107 # carbon mass (g/mole) | adsorbate +# Separate atom groups +group layer1 molecule 1 +group layer2 molecule 2 + +######################## Potential defition ######################## +pair_style hybrid/overlay rebo ilp/graphene/hbn 16.0 +#################################################################### +pair_coeff * * rebo CH.rebo C C # chemical +pair_coeff * * ilp/graphene/hbn BNCH.ILP C C # long range +#################################################################### +# Neighbor update settings +neighbor 2.0 bin +neigh_modify every 1 +neigh_modify delay 0 +neigh_modify check yes + +#### Simulation settings #### +timestep 0.001 +velocity all create 300.0 12345 + +compute 0 all pair rebo +compute 1 all pair ilp/graphene/hbn +variable REBO equal c_0 # REBO energy +variable ILP equal c_1 # total interlayer energy +variable Evdw equal c_1[1] # attractive energy +variable Erep equal c_1[2] # repulsive energy + +############################ + +# Output +thermo 100 +thermo_style custom step etotal pe ke v_REBO v_ILP v_Erep v_Evdw temp +thermo_modify lost warn + +###### Run molecular dynamics ###### +fix thermostat all nve +run 1000 diff --git a/examples/USER/misc/ilp_graphene_hbn/in.bilayer-hBN b/examples/USER/misc/ilp_graphene_hbn/in.bilayer-hBN new file mode 100644 index 0000000000000000000000000000000000000000..1cf982d8dca3181faf47d61a164a10145f81db06 --- /dev/null +++ b/examples/USER/misc/ilp_graphene_hbn/in.bilayer-hBN @@ -0,0 +1,56 @@ +# Initialization +units metal +boundary p p p +atom_style full +processors * * 1 # domain decomposition over x and y + +# System and atom definition +# we use different molecule ids for each layer of hBN +# so that inter- and intra-layer +# interactions can be specified separately +read_data hBN_AA_prime_stack_2L_noH.data +mass 1 10.8110 # boron mass (g/mole) | membrane +mass 2 14.0067 # nitrogen mass (g/mole) | adsorbate +mass 3 10.8110 # boron mass (g/mole) | membrane +mass 4 14.0067 # nitrogen mass (g/mole) | adsorbate +# Separate atom groups +group layer1 molecule 1 +group layer2 molecule 2 + +######################## Potential defition ######################## +pair_style hybrid/overlay tersoff ilp/graphene/hbn 16.0 coul/shield 16.0 1 +#################################################################### +pair_coeff * * tersoff BNC.tersoff B N B N # chemical +pair_coeff * * ilp/graphene/hbn BNCH.ILP B N B N # long range +pair_coeff 1 3 coul/shield 0.70 +pair_coeff 1 4 coul/shield 0.69498201415576216335 +pair_coeff 2 3 coul/shield 0.69498201415576216335 +pair_coeff 2 4 coul/shield 0.69 +#################################################################### +# Neighbor update settings +neighbor 2.0 bin +neigh_modify every 1 +neigh_modify delay 0 +neigh_modify check yes + +#### Simulation settings #### +timestep 0.001 +velocity all create 300.0 12345 dist gaussian mom yes rot yes +fix thermostat all nve + +compute 0 all pair tersoff +compute 1 all pair coul/shield ecoul +compute 2 all pair ilp/graphene/hbn +variable Tersoff equal c_0 # Tersoff energy +variable Ecoul equal c_1 # Coulomb energy +variable EILP equal c_2 # total interlayer energy +variable Evdw equal c_2[1] # attractive energy +variable Erep equal c_2[2] # repulsive energy + +############# Output ############### +thermo 100 +thermo_style custom step etotal pe ke v_Evdw v_Tersoff v_EILP v_Erep v_Evdw v_Ecoul temp +thermo_modify lost warn + +###### Run molecular dynamics ###### +run 1000 diff --git a/examples/USER/misc/ilp_graphene_hbn/in.grhBN b/examples/USER/misc/ilp_graphene_hbn/in.grhBN new file mode 100644 index 0000000000000000000000000000000000000000..46c42e0d6d44a8c9d501f9f3826398bcde6659fe --- /dev/null +++ b/examples/USER/misc/ilp_graphene_hbn/in.grhBN @@ -0,0 +1,56 @@ +# Initialization +units metal +boundary p p p +atom_style full +processors * * 1 # domain decomposition over x and y + +# System and atom definition +# we use different molecule ids for each layer +# so that inter- and intra-layer +# interactions can be specified separately +read_data gr_hBN_Cstack_2L_noH.data +mass 1 10.8110 # boron mass (g/mole) | membrane +mass 2 14.0067 # nitrogen mass (g/mole) | membrane +mass 3 12.0107 # carbon mass (g/mole) | adsorbate +# Separate atom groups +group hBN molecule 1 +group gr molecule 2 + +######################## Potential defition ######################## +pair_style hybrid/overlay rebo tersoff ilp/graphene/hbn 16.0 coul/shield 16.0 +#################################################################### +pair_coeff * * rebo CH.rebo NULL NULL C # chemical +pair_coeff * * tersoff BNC.tersoff B N NULL # chemical +pair_coeff * * ilp/graphene/hbn BNCH.ILP B N C # long range +pair_coeff 1 1 coul/shield 0.70 +pair_coeff 1 2 coul/shield 0.69498201415576216335 +pair_coeff 2 2 coul/shield 0.69 +#################################################################### +# Neighbor update settings +neighbor 2.0 bin +neigh_modify every 1 +neigh_modify delay 0 +neigh_modify check yes + +#### Simulation settings #### +timestep 0.001 +velocity all create 300.0 12345 dist gaussian mom yes rot yes +fix thermostat all nve + +compute 0 all pair rebo +compute 1 all pair tersoff +compute 2 all pair ilp/graphene/hbn +compute 3 all pair coul/shield +variable REBO equal c_0 +variable Tersoff equal c_1 +variable EILP equal c_2 # total interlayer energy +variable Evdw equal c_2[1] # attractive energy +variable Erep equal c_2[2] # repulsive energy +variable Ecoul equal c_3 + +############# Output ############## +thermo 100 +thermo_style custom step etotal pe ke v_Evdw v_Tersoff v_REBO v_EILP v_Erep v_Evdw v_Ecoul temp + +###### Run molecular dynamics ###### +run 1000 diff --git a/examples/USER/misc/ilp_graphene_hbn/in.ilp_graphene_hbn b/examples/USER/misc/ilp_graphene_hbn/in.ilp_graphene_hbn index da813b3d1065e16530c2136bc9edbdb2cba43adc..9b122e194ea444b7b3e60cd7165b9dc2bac38e9a 100644 --- a/examples/USER/misc/ilp_graphene_hbn/in.ilp_graphene_hbn +++ b/examples/USER/misc/ilp_graphene_hbn/in.ilp_graphene_hbn @@ -32,14 +32,6 @@ neigh_modify every 1 neigh_modify delay 0 neigh_modify check yes -# calculate the COM -variable adsxcom equal xcm(adsorbate,x) -variable adsycom equal xcm(adsorbate,y) -variable adszcom equal xcm(adsorbate,z) -variable adsvxcom equal vcm(adsorbate,x) -variable adsvycom equal vcm(adsorbate,y) -variable adsvzcom equal vcm(adsorbate,z) - #### Simulation settings #### timestep 0.001 #velocity adsorbate create 300.0 12345 @@ -51,19 +43,16 @@ compute 1 all pair coul/shield ecoul compute 2 all pair ilp/graphene/hbn variable Tersoff equal c_0 variable Ecoul equal c_1 -variable EILP equal c_2 - -# Calculate the pair potential between the substrate and slider -compute sldsub adsorbate group/group membrane -variable Evdw equal c_sldsub +variable ILP equal c_2 +variable Evdw equal c_2[1] +variable Erep equal c_2[2] ############################ # Output thermo 100 -thermo_style custom step etotal pe ke v_Evdw v_Tersoff v_EILP v_Ecoul temp v_adsxcom v_adsycom v_adszcom v_adsvxcom v_adsvycom v_adsvzcom f_subf[1] f_subf[2] f_subf[3] -thermo_modify line one format float %.10f -thermo_modify flush yes norm no lost warn #ignore +thermo_style custom step etotal pe ke v_Tersoff v_ILP v_Ecoul v_Erep v_Evdw temp +thermo_modify lost warn #ignore #dump 1 all custom 1000 traj.lammpstrj id mol type xu yu zu #dump_modify 1 format line "%7d %3d %3d %15.10g %15.10g %15.10g" flush yes diff --git a/examples/USER/misc/ilp_graphene_hbn/log.16Mar18.ilp_gr_hBN.g++.1 b/examples/USER/misc/ilp_graphene_hbn/log.16Mar18.ilp_gr_hBN.g++.1 deleted file mode 100644 index fc10948f9a885378d1bdf83818decc488b3828c3..0000000000000000000000000000000000000000 --- a/examples/USER/misc/ilp_graphene_hbn/log.16Mar18.ilp_gr_hBN.g++.1 +++ /dev/null @@ -1,168 +0,0 @@ -LAMMPS (8 Mar 2018) - using 1 OpenMP thread(s) per MPI task -# Initialization -units metal -boundary p p p -atom_style full -processors * * 1 # domain decomposition over x and y - -# System and atom definition -# we use 2 atom types so that inter- and intra-layer -# interactions can be specified separately -read_data hBN_AB_stack_2L_noH_equi_300K.data - orthogonal box = (0 0 0) to (43.38 42.5773 100) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 1360 atoms - reading velocities ... - 1360 velocities - 0 = max # of 1-2 neighbors - 0 = max # of 1-3 neighbors - 0 = max # of 1-4 neighbors - 1 = max # of special neighbors -mass 1 10.8110 # boron mass (g/mole) | membrane -mass 2 14.0067 # nitrogen mass (g/mole) | adsorbate -mass 3 10.8110 # boron mass (g/mole) | membrane -mass 4 14.0067 # nitrogen mass (g/mole) | adsorbate -# Separate atom groups -group membrane type 1 2 -680 atoms in group membrane -group adsorbate type 3 4 -680 atoms in group adsorbate - -######################## Potential defition ######################## -pair_style hybrid/overlay tersoff ilp/graphene/hbn 16.0 coul/shield 16.0 1 -#################################################################### -pair_coeff * * tersoff BNC.tersoff NULL NULL B N # chemical -Reading potential file BNC.tersoff with DATE: 2013-03-21 -pair_coeff * * ilp/graphene/hbn BNCH-old.ILP B N B N # long range -pair_coeff 1 3 coul/shield 0.70 -pair_coeff 1 4 coul/shield 0.69498201415576216335 -pair_coeff 2 3 coul/shield 0.69498201415576216335 -pair_coeff 2 4 coul/shield 0.69 -#################################################################### -# Neighbor update settings -neighbor 2.0 bin -neigh_modify every 1 -neigh_modify delay 0 -neigh_modify check yes - -# calculate the COM -variable adsxcom equal xcm(adsorbate,x) -variable adsycom equal xcm(adsorbate,y) -variable adszcom equal xcm(adsorbate,z) -variable adsvxcom equal vcm(adsorbate,x) -variable adsvycom equal vcm(adsorbate,y) -variable adsvzcom equal vcm(adsorbate,z) - -#### Simulation settings #### -timestep 0.001 -#velocity adsorbate create 300.0 12345 -fix subf membrane setforce 0.0 0.0 0.0 -fix thermostat all nve - -compute 0 all pair tersoff -compute 1 all pair coul/shield ecoul -compute 2 all pair ilp/graphene/hbn -variable Tersoff equal c_0 -variable Ecoul equal c_1 -variable EILP equal c_2 - -# Calculate the pair potential between the substrate and slider -compute sldsub adsorbate group/group membrane -variable Evdw equal c_sldsub - -############################ - -# Output -thermo 100 -thermo_style custom step etotal pe ke v_Evdw v_Tersoff v_EILP v_Ecoul temp v_adsxcom v_adsycom v_adszcom v_adsvxcom v_adsvycom v_adsvzcom f_subf[1] f_subf[2] f_subf[3] -thermo_modify line one format float %.10f -thermo_modify flush yes norm no lost warn #ignore - -#dump 1 all custom 1000 traj.lammpstrj id mol type xu yu zu -#dump_modify 1 format line "%7d %3d %3d %15.10g %15.10g %15.10g" flush yes - -###### Run molecular dynamics ###### -run 1000 -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 18 - ghost atom cutoff = 18 - binsize = 9, bins = 5 5 12 - 6 neighbor lists, perpetual/occasional/extra = 5 1 0 - (1) pair tersoff, perpetual, skip from (5) - attributes: full, newton on - pair build: skip - stencil: none - bin: none - (2) pair ilp/graphene/hbn, perpetual - attributes: full, newton on, ghost - pair build: full/bin/ghost - stencil: full/ghost/bin/3d - bin: standard - (3) pair coul/shield, perpetual, skip from (6) - attributes: half, newton on - pair build: skip - stencil: none - bin: none - (4) compute group/group, occasional, copy from (6) - attributes: half, newton on - pair build: copy - stencil: none - bin: none - (5) neighbor class addition, perpetual, copy from (2) - attributes: full, newton on - pair build: copy - stencil: none - bin: none - (6) neighbor class addition, perpetual, half/full from (5) - attributes: half, newton on - pair build: halffull/newton - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 57.85 | 57.85 | 57.85 Mbytes -Step TotEng PotEng KinEng v_Evdw v_Tersoff v_EILP v_Ecoul Temp v_adsxcom v_adsycom v_adszcom v_adsvxcom v_adsvycom v_adsvzcom f_subf[1] f_subf[2] f_subf[3] - 0 -5114.6628078598 -5127.8586355055 13.1958276458 -75.3652234209 -5091.4120857465 -36.0831137829 -0.3634359761 75.1194741238 20.9113202537 20.6582215878 3.2895976612 -0.0495147937 -0.0552233516 -0.0166592619 -0.1742790202 -0.0884665936 -0.8010816801 - 100 -5114.6620580583 -5127.6958349342 13.0337768758 -75.2249487778 -5091.2407919311 -36.0927601416 -0.3622828614 74.1969727889 20.9076129631 20.6534162972 3.2908118318 -0.0234802196 -0.0397832410 0.0332404745 -0.2430042439 -0.1598109185 -0.5351246275 - 200 -5114.6630637865 -5127.5945140906 12.9314503041 -74.6445167393 -5091.1507571912 -36.0866688941 -0.3570880053 73.6144615235 20.9067696105 20.6505240051 3.2976575241 0.0078967872 -0.0170385302 0.0850447973 -0.2934041648 -0.2405295165 0.2309200807 - 300 -5114.6693830121 -5128.3286231421 13.6592401300 -74.2223518942 -5091.8645555419 -36.1107860098 -0.3532815904 77.7575278367 20.9090146500 20.6502445717 3.3024525026 0.0352437329 0.0112279015 -0.0021399216 -0.2166516175 -0.2410661267 0.9007458614 - 400 -5114.6614035404 -5127.6423784754 12.9809749350 -74.6548295432 -5091.2348011465 -36.0496340516 -0.3579432773 73.8963888364 20.9136276183 20.6526810045 3.2977225951 0.0556629502 0.0358324354 -0.0738287296 -0.1431221016 -0.1626739623 0.0673046122 - 500 -5114.6599876234 -5127.4097813122 12.7497936887 -75.2268687829 -5090.9284608504 -36.1195707042 -0.3617497575 72.5803506074 20.9197050770 20.6571510311 3.2909058903 0.0631939085 0.0530269602 -0.0516940297 -0.0112976844 -0.1217009147 -0.4713422319 - 600 -5114.6672773464 -5128.0912983829 13.4240210364 -75.3848112535 -5091.6338883189 -36.0938401510 -0.3635699131 76.4185034811 20.9258252862 20.6628322031 3.2892805234 0.0573396226 0.0579085440 0.0291853982 0.1059950758 0.0102266125 -0.7683214794 - 700 -5114.6609647250 -5127.7466720637 13.0857073388 -74.7981789470 -5091.2811095008 -36.1066385732 -0.3589239897 74.4925957063 20.9307092134 20.6683554324 3.2957959411 0.0396744013 0.0503347378 0.0818267711 0.1737903706 0.1258761156 0.1307185989 - 800 -5114.6622627667 -5128.0130406264 13.3507778597 -74.2952448854 -5091.5693975625 -36.0897180314 -0.3539250325 76.0015543464 20.9334441079 20.6725125240 3.3019570181 0.0142277646 0.0313116646 0.0291673132 0.2457478793 0.1912082770 0.7239823553 - 900 -5114.6675469561 -5128.1496933801 13.4821464240 -74.3644898573 -5091.6703861750 -36.1246785145 -0.3546286905 76.7493920516 20.9334403558 20.6744181494 3.3005582394 -0.0141399355 0.0063543986 -0.0561206619 0.2370151923 0.2115707560 0.7822017606 - 1000 -5114.6683146144 -5128.3364609113 13.6681462969 -75.1091579020 -5091.9370210069 -36.0375964349 -0.3618434694 77.8082276935 20.9306643096 20.6737238853 3.2922181699 -0.0411219854 -0.0200694204 -0.0788193565 0.2225175431 0.2377413412 -0.5875288557 -Loop time of 202.063 on 1 procs for 1000 steps with 1360 atoms - -Performance: 0.428 ns/day, 56.129 hours/ns, 4.949 timesteps/s -91.0% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 201.4 | 201.4 | 201.4 | 0.0 | 99.67 -Bond | 0.00092697 | 0.00092697 | 0.00092697 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.086005 | 0.086005 | 0.086005 | 0.0 | 0.04 -Output | 0.50438 | 0.50438 | 0.50438 | 0.0 | 0.25 -Modify | 0.038846 | 0.038846 | 0.038846 | 0.0 | 0.02 -Other | | 0.03093 | | | 0.02 - -Nlocal: 1360 ave 1360 max 1360 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 7840 ave 7840 max 7840 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 249628 ave 249628 max 249628 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 253390 ave 253390 max 253390 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 253390 -Ave neighs/atom = 186.316 -Ave special neighs/atom = 0 -Neighbor list builds = 0 -Dangerous builds = 0 -Total wall time: 0:03:22 diff --git a/examples/USER/misc/ilp_graphene_hbn/log.16Mar18.ilp_gr_hBN.g++.4 b/examples/USER/misc/ilp_graphene_hbn/log.16Mar18.ilp_gr_hBN.g++.4 deleted file mode 100644 index 5cd3518918a733d54d1a6380a2e49551c8ff2fb9..0000000000000000000000000000000000000000 --- a/examples/USER/misc/ilp_graphene_hbn/log.16Mar18.ilp_gr_hBN.g++.4 +++ /dev/null @@ -1,168 +0,0 @@ -LAMMPS (8 Mar 2018) - using 1 OpenMP thread(s) per MPI task -# Initialization -units metal -boundary p p p -atom_style full -processors * * 1 # domain decomposition over x and y - -# System and atom definition -# we use 2 atom types so that inter- and intra-layer -# interactions can be specified separately -read_data hBN_AB_stack_2L_noH_equi_300K.data - orthogonal box = (0 0 0) to (43.38 42.5773 100) - 2 by 2 by 1 MPI processor grid - reading atoms ... - 1360 atoms - reading velocities ... - 1360 velocities - 0 = max # of 1-2 neighbors - 0 = max # of 1-3 neighbors - 0 = max # of 1-4 neighbors - 1 = max # of special neighbors -mass 1 10.8110 # boron mass (g/mole) | membrane -mass 2 14.0067 # nitrogen mass (g/mole) | adsorbate -mass 3 10.8110 # boron mass (g/mole) | membrane -mass 4 14.0067 # nitrogen mass (g/mole) | adsorbate -# Separate atom groups -group membrane type 1 2 -680 atoms in group membrane -group adsorbate type 3 4 -680 atoms in group adsorbate - -######################## Potential defition ######################## -pair_style hybrid/overlay tersoff ilp/graphene/hbn 16.0 coul/shield 16.0 1 -#################################################################### -pair_coeff * * tersoff BNC.tersoff NULL NULL B N # chemical -Reading potential file BNC.tersoff with DATE: 2013-03-21 -pair_coeff * * ilp/graphene/hbn BNCH-old.ILP B N B N # long range -pair_coeff 1 3 coul/shield 0.70 -pair_coeff 1 4 coul/shield 0.69498201415576216335 -pair_coeff 2 3 coul/shield 0.69498201415576216335 -pair_coeff 2 4 coul/shield 0.69 -#################################################################### -# Neighbor update settings -neighbor 2.0 bin -neigh_modify every 1 -neigh_modify delay 0 -neigh_modify check yes - -# calculate the COM -variable adsxcom equal xcm(adsorbate,x) -variable adsycom equal xcm(adsorbate,y) -variable adszcom equal xcm(adsorbate,z) -variable adsvxcom equal vcm(adsorbate,x) -variable adsvycom equal vcm(adsorbate,y) -variable adsvzcom equal vcm(adsorbate,z) - -#### Simulation settings #### -timestep 0.001 -#velocity adsorbate create 300.0 12345 -fix subf membrane setforce 0.0 0.0 0.0 -fix thermostat all nve - -compute 0 all pair tersoff -compute 1 all pair coul/shield ecoul -compute 2 all pair ilp/graphene/hbn -variable Tersoff equal c_0 -variable Ecoul equal c_1 -variable EILP equal c_2 - -# Calculate the pair potential between the substrate and slider -compute sldsub adsorbate group/group membrane -variable Evdw equal c_sldsub - -############################ - -# Output -thermo 100 -thermo_style custom step etotal pe ke v_Evdw v_Tersoff v_EILP v_Ecoul temp v_adsxcom v_adsycom v_adszcom v_adsvxcom v_adsvycom v_adsvzcom f_subf[1] f_subf[2] f_subf[3] -thermo_modify line one format float %.10f -thermo_modify flush yes norm no lost warn #ignore - -#dump 1 all custom 1000 traj.lammpstrj id mol type xu yu zu -#dump_modify 1 format line "%7d %3d %3d %15.10g %15.10g %15.10g" flush yes - -###### Run molecular dynamics ###### -run 1000 -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 18 - ghost atom cutoff = 18 - binsize = 9, bins = 5 5 12 - 6 neighbor lists, perpetual/occasional/extra = 5 1 0 - (1) pair tersoff, perpetual, skip from (5) - attributes: full, newton on - pair build: skip - stencil: none - bin: none - (2) pair ilp/graphene/hbn, perpetual - attributes: full, newton on, ghost - pair build: full/bin/ghost - stencil: full/ghost/bin/3d - bin: standard - (3) pair coul/shield, perpetual, skip from (6) - attributes: half, newton on - pair build: skip - stencil: none - bin: none - (4) compute group/group, occasional, copy from (6) - attributes: half, newton on - pair build: copy - stencil: none - bin: none - (5) neighbor class addition, perpetual, copy from (2) - attributes: full, newton on - pair build: copy - stencil: none - bin: none - (6) neighbor class addition, perpetual, half/full from (5) - attributes: half, newton on - pair build: halffull/newton - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 30.63 | 30.63 | 30.64 Mbytes -Step TotEng PotEng KinEng v_Evdw v_Tersoff v_EILP v_Ecoul Temp v_adsxcom v_adsycom v_adszcom v_adsvxcom v_adsvycom v_adsvzcom f_subf[1] f_subf[2] f_subf[3] - 0 -5114.6628078598 -5127.8586355055 13.1958276458 -75.3652234209 -5091.4120857465 -36.0831137829 -0.3634359761 75.1194741238 20.9113202537 20.6582215878 3.2895976612 -0.0495147937 -0.0552233516 -0.0166592619 -0.1742790202 -0.0884665936 -0.8010816801 - 100 -5114.6620580583 -5127.6958349342 13.0337768758 -75.2249487778 -5091.2407919311 -36.0927601416 -0.3622828614 74.1969727889 20.9076129631 20.6534162972 3.2908118318 -0.0234802196 -0.0397832410 0.0332404745 -0.2430042439 -0.1598109185 -0.5351246275 - 200 -5114.6630637865 -5127.5945140906 12.9314503041 -74.6445167393 -5091.1507571912 -36.0866688941 -0.3570880053 73.6144615235 20.9067696105 20.6505240051 3.2976575241 0.0078967872 -0.0170385302 0.0850447973 -0.2934041648 -0.2405295165 0.2309200807 - 300 -5114.6693830121 -5128.3286231421 13.6592401300 -74.2223518942 -5091.8645555419 -36.1107860098 -0.3532815904 77.7575278367 20.9090146500 20.6502445717 3.3024525026 0.0352437329 0.0112279015 -0.0021399216 -0.2166516175 -0.2410661267 0.9007458614 - 400 -5114.6614035404 -5127.6423784754 12.9809749350 -74.6548295432 -5091.2348011465 -36.0496340516 -0.3579432773 73.8963888364 20.9136276183 20.6526810045 3.2977225951 0.0556629502 0.0358324354 -0.0738287296 -0.1431221016 -0.1626739623 0.0673046122 - 500 -5114.6599876234 -5127.4097813122 12.7497936887 -75.2268687829 -5090.9284608504 -36.1195707042 -0.3617497575 72.5803506074 20.9197050770 20.6571510311 3.2909058903 0.0631939085 0.0530269602 -0.0516940297 -0.0112976844 -0.1217009147 -0.4713422319 - 600 -5114.6672773464 -5128.0912983829 13.4240210364 -75.3848112535 -5091.6338883189 -36.0938401510 -0.3635699131 76.4185034811 20.9258252862 20.6628322031 3.2892805234 0.0573396226 0.0579085440 0.0291853982 0.1059950758 0.0102266125 -0.7683214794 - 700 -5114.6609647250 -5127.7466720637 13.0857073388 -74.7981789470 -5091.2811095008 -36.1066385732 -0.3589239897 74.4925957063 20.9307092134 20.6683554324 3.2957959411 0.0396744013 0.0503347378 0.0818267711 0.1737903706 0.1258761156 0.1307185989 - 800 -5114.6622627667 -5128.0130406264 13.3507778597 -74.2952448854 -5091.5693975625 -36.0897180314 -0.3539250325 76.0015543464 20.9334441079 20.6725125240 3.3019570181 0.0142277646 0.0313116646 0.0291673132 0.2457478793 0.1912082770 0.7239823553 - 900 -5114.6675469561 -5128.1496933801 13.4821464240 -74.3644898573 -5091.6703861750 -36.1246785145 -0.3546286905 76.7493920516 20.9334403558 20.6744181494 3.3005582394 -0.0141399355 0.0063543986 -0.0561206619 0.2370151923 0.2115707560 0.7822017606 - 1000 -5114.6683146144 -5128.3364609113 13.6681462969 -75.1091579020 -5091.9370210069 -36.0375964349 -0.3618434694 77.8082276935 20.9306643096 20.6737238853 3.2922181699 -0.0411219854 -0.0200694204 -0.0788193565 0.2225175431 0.2377413412 -0.5875288557 -Loop time of 53.3155 on 4 procs for 1000 steps with 1360 atoms - -Performance: 1.621 ns/day, 14.810 hours/ns, 18.756 timesteps/s -97.6% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 49.475 | 50.978 | 52.988 | 18.0 | 95.62 -Bond | 0.00045061 | 0.00066602 | 0.00086665 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.16491 | 2.1759 | 3.679 | 87.0 | 4.08 -Output | 0.11871 | 0.11882 | 0.11911 | 0.0 | 0.22 -Modify | 0.012956 | 0.013504 | 0.01387 | 0.3 | 0.03 -Other | | 0.02828 | | | 0.05 - -Nlocal: 340 ave 346 max 336 min -Histogram: 1 0 1 0 1 0 0 0 0 1 -Nghost: 4537.5 ave 4540 max 4534 min -Histogram: 1 0 0 0 0 0 2 0 0 1 -Neighs: 62407 ave 62413 max 62402 min -Histogram: 1 0 0 1 1 0 0 0 0 1 -FullNghs: 63347.5 ave 65585 max 61866 min -Histogram: 1 1 0 1 0 0 0 0 0 1 - -Total # of neighbors = 253926 -Ave neighs/atom = 186.71 -Ave special neighs/atom = 0 -Neighbor list builds = 0 -Dangerous builds = 0 -Total wall time: 0:00:53 diff --git a/examples/USER/misc/ilp_graphene_hbn/log.31Jul19.bilayer-graphene.g++.1 b/examples/USER/misc/ilp_graphene_hbn/log.31Jul19.bilayer-graphene.g++.1 new file mode 100644 index 0000000000000000000000000000000000000000..df3a7b70ab8aaeef4ab9fac7fb4bac243020a879 --- /dev/null +++ b/examples/USER/misc/ilp_graphene_hbn/log.31Jul19.bilayer-graphene.g++.1 @@ -0,0 +1,127 @@ +LAMMPS (31 Jul 2019) + using 1 OpenMP thread(s) per MPI task +# Initialization +units metal +boundary p p p +atom_style full +processors * * 1 # domain decomposition over x and y + +# System and atom definition +# we use different molecule ids for each layer of hBN +# so that inter- and intra-layer +# interactions can be specified separately + +read_data Bi_gr_AB_stack_2L_noH.data + orthogonal box = (0 0 0) to (42.6 41.8117 100) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 1360 atoms + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + special bonds CPU = 0.000290871 secs + read_data CPU = 0.00159073 secs +mass 1 12.0107 # carbon mass (g/mole) | membrane +mass 2 12.0107 # carbon mass (g/mole) | adsorbate +# Separate atom groups +group layer1 molecule 1 +680 atoms in group layer1 +group layer2 molecule 2 +680 atoms in group layer2 + +######################## Potential defition ######################## +pair_style hybrid/overlay rebo ilp/graphene/hbn 16.0 +#################################################################### +pair_coeff * * rebo CH.rebo C C # chemical +Reading potential file CH.rebo with DATE: 2018-7-3 +pair_coeff * * ilp/graphene/hbn BNCH.ILP C C # long range +#################################################################### +# Neighbor update settings +neighbor 2.0 bin +neigh_modify every 1 +neigh_modify delay 0 +neigh_modify check yes + +#### Simulation settings #### +timestep 0.001 +velocity all create 300.0 12345 + +compute 0 all pair rebo +compute 1 all pair ilp/graphene/hbn +variable REBO equal c_0 # REBO energy +variable ILP equal c_1 # total interlayer energy +variable Evdw equal c_1[1] # attractive energy +variable Erep equal c_1[2] # repulsive energy + +############################ + +# Output +thermo 100 +thermo_style custom step etotal pe ke v_REBO v_ILP v_Erep v_Evdw temp +thermo_modify lost warn + +###### Run molecular dynamics ###### +fix thermostat all nve +run 1000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 18 + ghost atom cutoff = 18 + binsize = 9, bins = 5 5 12 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair rebo, perpetual + attributes: full, newton on, ghost + pair build: full/bin/ghost + stencil: full/ghost/bin/3d + bin: standard + (2) pair ilp/graphene/hbn, perpetual, copy from (1) + attributes: full, newton on, ghost + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 17.21 | 17.21 | 17.21 Mbytes +Step TotEng PotEng KinEng v_REBO v_ILP v_Erep v_Evdw Temp + 0 -10037.285 -10089.985 52.699361 -10057.189 -32.795185 43.640104 -76.435288 300 + 100 -10037.034 -10064.765 27.73131 -10032.181 -32.58421 34.730868 -67.315078 157.86516 + 200 -10036.963 -10061.144 24.18111 -10028.856 -32.288132 28.179936 -60.468068 137.65505 + 300 -10037.003 -10063.5 26.496726 -10030.823 -32.677105 34.923849 -67.600954 150.83708 + 400 -10037.032 -10064.389 27.356526 -10031.853 -32.535415 44.242347 -76.777762 155.73164 + 500 -10037.023 -10064.114 27.090279 -10031.431 -32.682418 37.229232 -69.91165 154.21598 + 600 -10037.003 -10063.657 26.653718 -10031.327 -32.329664 28.509073 -60.838737 151.73078 + 700 -10037.004 -10063.35 26.345697 -10030.801 -32.549231 32.564686 -65.113917 149.97732 + 800 -10037.025 -10064.219 27.194765 -10031.766 -32.453653 43.381557 -75.83521 154.81078 + 900 -10037.028 -10064.668 27.639127 -10032.167 -32.500121 39.99345 -72.493571 157.34039 + 1000 -10037.003 -10063.662 26.658825 -10031.337 -32.325053 29.573578 -61.898631 151.75986 +Loop time of 149.887 on 1 procs for 1000 steps with 1360 atoms + +Performance: 0.576 ns/day, 41.635 hours/ns, 6.672 timesteps/s +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 149.75 | 149.75 | 149.75 | 0.0 | 99.91 +Bond | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.086328 | 0.086328 | 0.086328 | 0.0 | 0.06 +Output | 0.00036383 | 0.00036383 | 0.00036383 | 0.0 | 0.00 +Modify | 0.028636 | 0.028636 | 0.028636 | 0.0 | 0.02 +Other | | 0.01708 | | | 0.01 + +Nlocal: 1360 ave 1360 max 1360 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 7964 ave 7964 max 7964 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 1.037e+06 ave 1.037e+06 max 1.037e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1037000 +Ave neighs/atom = 762.5 +Ave special neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:02:30 diff --git a/examples/USER/misc/ilp_graphene_hbn/log.31Jul19.bilayer-graphene.g++.4 b/examples/USER/misc/ilp_graphene_hbn/log.31Jul19.bilayer-graphene.g++.4 new file mode 100644 index 0000000000000000000000000000000000000000..9ecc05ce6d4652a5709025451aa10bba2fb5b5c5 --- /dev/null +++ b/examples/USER/misc/ilp_graphene_hbn/log.31Jul19.bilayer-graphene.g++.4 @@ -0,0 +1,127 @@ +LAMMPS (31 Jul 2019) + using 1 OpenMP thread(s) per MPI task +# Initialization +units metal +boundary p p p +atom_style full +processors * * 1 # domain decomposition over x and y + +# System and atom definition +# we use different molecule ids for each layer of hBN +# so that inter- and intra-layer +# interactions can be specified separately + +read_data Bi_gr_AB_stack_2L_noH.data + orthogonal box = (0 0 0) to (42.6 41.8117 100) + 2 by 2 by 1 MPI processor grid + reading atoms ... + 1360 atoms + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + special bonds CPU = 0.000157118 secs + read_data CPU = 0.00145698 secs +mass 1 12.0107 # carbon mass (g/mole) | membrane +mass 2 12.0107 # carbon mass (g/mole) | adsorbate +# Separate atom groups +group layer1 molecule 1 +680 atoms in group layer1 +group layer2 molecule 2 +680 atoms in group layer2 + +######################## Potential defition ######################## +pair_style hybrid/overlay rebo ilp/graphene/hbn 16.0 +#################################################################### +pair_coeff * * rebo CH.rebo C C # chemical +Reading potential file CH.rebo with DATE: 2018-7-3 +pair_coeff * * ilp/graphene/hbn BNCH.ILP C C # long range +#################################################################### +# Neighbor update settings +neighbor 2.0 bin +neigh_modify every 1 +neigh_modify delay 0 +neigh_modify check yes + +#### Simulation settings #### +timestep 0.001 +velocity all create 300.0 12345 + +compute 0 all pair rebo +compute 1 all pair ilp/graphene/hbn +variable REBO equal c_0 # REBO energy +variable ILP equal c_1 # total interlayer energy +variable Evdw equal c_1[1] # attractive energy +variable Erep equal c_1[2] # repulsive energy + +############################ + +# Output +thermo 100 +thermo_style custom step etotal pe ke v_REBO v_ILP v_Erep v_Evdw temp +thermo_modify lost warn + +###### Run molecular dynamics ###### +fix thermostat all nve +run 1000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 18 + ghost atom cutoff = 18 + binsize = 9, bins = 5 5 12 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair rebo, perpetual + attributes: full, newton on, ghost + pair build: full/bin/ghost + stencil: full/ghost/bin/3d + bin: standard + (2) pair ilp/graphene/hbn, perpetual, copy from (1) + attributes: full, newton on, ghost + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 9.879 | 9.879 | 9.879 Mbytes +Step TotEng PotEng KinEng v_REBO v_ILP v_Erep v_Evdw Temp + 0 -10037.285 -10089.985 52.699361 -10057.189 -32.795185 43.640104 -76.435288 300 + 100 -10037.034 -10064.765 27.73131 -10032.181 -32.58421 34.730868 -67.315078 157.86516 + 200 -10036.963 -10061.144 24.18111 -10028.856 -32.288132 28.179936 -60.468068 137.65505 + 300 -10037.003 -10063.5 26.496726 -10030.823 -32.677105 34.923849 -67.600954 150.83708 + 400 -10037.032 -10064.389 27.356526 -10031.853 -32.535415 44.242347 -76.777762 155.73164 + 500 -10037.023 -10064.114 27.090279 -10031.431 -32.682418 37.229232 -69.91165 154.21598 + 600 -10037.003 -10063.657 26.653718 -10031.327 -32.329664 28.509073 -60.838737 151.73078 + 700 -10037.004 -10063.35 26.345697 -10030.801 -32.549231 32.564686 -65.113917 149.97732 + 800 -10037.025 -10064.219 27.194765 -10031.766 -32.453653 43.381557 -75.83521 154.81078 + 900 -10037.028 -10064.668 27.639127 -10032.167 -32.500121 39.99345 -72.493571 157.34039 + 1000 -10037.003 -10063.662 26.658825 -10031.337 -32.325053 29.573578 -61.898631 151.75986 +Loop time of 44.6551 on 4 procs for 1000 steps with 1360 atoms + +Performance: 1.935 ns/day, 12.404 hours/ns, 22.394 timesteps/s +93.9% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 40.304 | 41.221 | 41.998 | 9.5 | 92.31 +Bond | 0.00027633 | 0.00029379 | 0.00031424 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 2.5678 | 3.3334 | 4.2403 | 32.9 | 7.46 +Output | 0.0051446 | 0.0054518 | 0.0059683 | 0.4 | 0.01 +Modify | 0.0088317 | 0.009002 | 0.0090654 | 0.1 | 0.02 +Other | | 0.08586 | | | 0.19 + +Nlocal: 340 ave 340 max 340 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 4628 ave 4628 max 4628 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 259250 ave 259250 max 259250 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1037000 +Ave neighs/atom = 762.5 +Ave special neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:44 diff --git a/examples/USER/misc/ilp_graphene_hbn/log.31Jul19.bilayer-hBN.g++.1 b/examples/USER/misc/ilp_graphene_hbn/log.31Jul19.bilayer-hBN.g++.1 new file mode 100644 index 0000000000000000000000000000000000000000..c5c6e94f15f820df46c1dd03fa9598ffce23b6d2 --- /dev/null +++ b/examples/USER/misc/ilp_graphene_hbn/log.31Jul19.bilayer-hBN.g++.1 @@ -0,0 +1,142 @@ +LAMMPS (31 Jul 2019) + using 1 OpenMP thread(s) per MPI task +# Initialization +units metal +boundary p p p +atom_style full +processors * * 1 # domain decomposition over x and y + +# System and atom definition +# we use different molecule ids for each layer of hBN +# so that inter- and intra-layer +# interactions can be specified separately +read_data hBN_AA_prime_stack_2L_noH.data + orthogonal box = (0 0 0) to (43.38 42.5773 100) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 1360 atoms + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + special bonds CPU = 0.000375509 secs + read_data CPU = 0.00181293 secs +mass 1 10.8110 # boron mass (g/mole) | membrane +mass 2 14.0067 # nitrogen mass (g/mole) | adsorbate +mass 3 10.8110 # boron mass (g/mole) | membrane +mass 4 14.0067 # nitrogen mass (g/mole) | adsorbate +# Separate atom groups +group layer1 molecule 1 +680 atoms in group layer1 +group layer2 molecule 2 +680 atoms in group layer2 + +######################## Potential defition ######################## +pair_style hybrid/overlay tersoff ilp/graphene/hbn 16.0 coul/shield 16.0 1 +#################################################################### +pair_coeff * * tersoff BNC.tersoff B N B N # chemical +Reading potential file BNC.tersoff with DATE: 2013-03-21 +pair_coeff * * ilp/graphene/hbn BNCH.ILP B N B N # long range +pair_coeff 1 3 coul/shield 0.70 +pair_coeff 1 4 coul/shield 0.69498201415576216335 +pair_coeff 2 3 coul/shield 0.69498201415576216335 +pair_coeff 2 4 coul/shield 0.69 +#################################################################### +# Neighbor update settings +neighbor 2.0 bin +neigh_modify every 1 +neigh_modify delay 0 +neigh_modify check yes + +#### Simulation settings #### +timestep 0.001 +velocity all create 300.0 12345 dist gaussian mom yes rot yes +fix thermostat all nve + +compute 0 all pair tersoff +compute 1 all pair coul/shield ecoul +compute 2 all pair ilp/graphene/hbn +variable Tersoff equal c_0 # Tersoff energy +variable Ecoul equal c_1 # Coulomb energy +variable EILP equal c_2 # total interlayer energy +variable Evdw equal c_2[1] # attractive energy +variable Erep equal c_2[2] # repulsive energy + +############# Output ############### +thermo 100 +thermo_style custom step etotal pe ke v_Evdw v_Tersoff v_EILP v_Erep v_Evdw v_Ecoul temp +thermo_modify lost warn + +###### Run molecular dynamics ###### +run 1000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 18 + ghost atom cutoff = 18 + binsize = 9, bins = 5 5 12 + 4 neighbor lists, perpetual/occasional/extra = 4 0 0 + (1) pair tersoff, perpetual + attributes: full, newton on + pair build: full/bin + stencil: full/bin/3d + bin: standard + (2) pair ilp/graphene/hbn, perpetual + attributes: full, newton on, ghost + pair build: full/bin/ghost + stencil: full/ghost/bin/3d + bin: standard + (3) pair coul/shield, perpetual, skip from (4) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (4) neighbor class addition, perpetual, half/full from (1) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 35.9 | 35.9 | 35.9 Mbytes +Step TotEng PotEng KinEng v_Evdw v_Tersoff v_EILP v_Erep v_Evdw v_Ecoul Temp + 0 -10193.138 -10245.837 52.699361 -77.557069 -10208.73 -36.776483 40.780586 -77.557069 -0.33075117 300 + 100 -10192.814 -10215.193 22.37957 -80.997619 -10177.878 -36.967736 44.029884 -80.997619 -0.34809915 127.39947 + 200 -10192.922 -10221.807 28.884855 -86.370319 -10184.251 -37.168986 49.201334 -86.370319 -0.38644764 164.43191 + 300 -10192.878 -10219.029 26.151464 -83.063924 -10182.349 -36.30412 46.759804 -83.063924 -0.37660157 148.87162 + 400 -10192.892 -10218.834 25.942229 -78.394242 -10181.398 -37.110968 41.283274 -78.394242 -0.32494569 147.68051 + 500 -10192.909 -10221.331 28.422213 -81.768531 -10184.03 -36.946226 44.822304 -81.768531 -0.35489965 161.79824 + 600 -10192.886 -10219.371 26.48495 -86.278335 -10182.669 -36.29515 49.983185 -86.278335 -0.40636253 150.77004 + 700 -10192.902 -10220.95 28.048108 -82.28873 -10183.208 -37.39374 44.89499 -82.28873 -0.34777958 159.66859 + 800 -10192.88 -10218.51 25.630186 -78.011019 -10181.427 -36.754209 41.256811 -78.011019 -0.32904942 145.90415 + 900 -10192.894 -10220.56 27.665437 -82.474379 -10183.801 -36.381157 46.093222 -82.474379 -0.37703328 157.49017 + 1000 -10192.897 -10219.01 26.11313 -87.125683 -10181.252 -37.361898 49.763785 -87.125683 -0.39607952 148.65339 +Loop time of 211.527 on 1 procs for 1000 steps with 1360 atoms + +Performance: 0.408 ns/day, 58.757 hours/ns, 4.728 timesteps/s +99.9% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 211.4 | 211.4 | 211.4 | 0.0 | 99.94 +Bond | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.082034 | 0.082034 | 0.082034 | 0.0 | 0.04 +Output | 0.00037289 | 0.00037289 | 0.00037289 | 0.0 | 0.00 +Modify | 0.027928 | 0.027928 | 0.027928 | 0.0 | 0.01 +Other | | 0.0159 | | | 0.01 + +Nlocal: 1360 ave 1360 max 1360 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 7836 ave 7836 max 7836 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 249560 ave 249560 max 249560 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 1.00504e+06 ave 1.00504e+06 max 1.00504e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1005040 +Ave neighs/atom = 739 +Ave special neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:03:31 diff --git a/examples/USER/misc/ilp_graphene_hbn/log.31Jul19.bilayer-hBN.g++.4 b/examples/USER/misc/ilp_graphene_hbn/log.31Jul19.bilayer-hBN.g++.4 new file mode 100644 index 0000000000000000000000000000000000000000..7a0b7a269bb433d44096cc6d3ed0ae73f50502cf --- /dev/null +++ b/examples/USER/misc/ilp_graphene_hbn/log.31Jul19.bilayer-hBN.g++.4 @@ -0,0 +1,142 @@ +LAMMPS (31 Jul 2019) + using 1 OpenMP thread(s) per MPI task +# Initialization +units metal +boundary p p p +atom_style full +processors * * 1 # domain decomposition over x and y + +# System and atom definition +# we use different molecule ids for each layer of hBN +# so that inter- and intra-layer +# interactions can be specified separately +read_data hBN_AA_prime_stack_2L_noH.data + orthogonal box = (0 0 0) to (43.38 42.5773 100) + 2 by 2 by 1 MPI processor grid + reading atoms ... + 1360 atoms + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + special bonds CPU = 0.000224352 secs + read_data CPU = 0.00160909 secs +mass 1 10.8110 # boron mass (g/mole) | membrane +mass 2 14.0067 # nitrogen mass (g/mole) | adsorbate +mass 3 10.8110 # boron mass (g/mole) | membrane +mass 4 14.0067 # nitrogen mass (g/mole) | adsorbate +# Separate atom groups +group layer1 molecule 1 +680 atoms in group layer1 +group layer2 molecule 2 +680 atoms in group layer2 + +######################## Potential defition ######################## +pair_style hybrid/overlay tersoff ilp/graphene/hbn 16.0 coul/shield 16.0 1 +#################################################################### +pair_coeff * * tersoff BNC.tersoff B N B N # chemical +Reading potential file BNC.tersoff with DATE: 2013-03-21 +pair_coeff * * ilp/graphene/hbn BNCH.ILP B N B N # long range +pair_coeff 1 3 coul/shield 0.70 +pair_coeff 1 4 coul/shield 0.69498201415576216335 +pair_coeff 2 3 coul/shield 0.69498201415576216335 +pair_coeff 2 4 coul/shield 0.69 +#################################################################### +# Neighbor update settings +neighbor 2.0 bin +neigh_modify every 1 +neigh_modify delay 0 +neigh_modify check yes + +#### Simulation settings #### +timestep 0.001 +velocity all create 300.0 12345 dist gaussian mom yes rot yes +fix thermostat all nve + +compute 0 all pair tersoff +compute 1 all pair coul/shield ecoul +compute 2 all pair ilp/graphene/hbn +variable Tersoff equal c_0 # Tersoff energy +variable Ecoul equal c_1 # Coulomb energy +variable EILP equal c_2 # total interlayer energy +variable Evdw equal c_2[1] # attractive energy +variable Erep equal c_2[2] # repulsive energy + +############# Output ############### +thermo 100 +thermo_style custom step etotal pe ke v_Evdw v_Tersoff v_EILP v_Erep v_Evdw v_Ecoul temp +thermo_modify lost warn + +###### Run molecular dynamics ###### +run 1000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 18 + ghost atom cutoff = 18 + binsize = 9, bins = 5 5 12 + 4 neighbor lists, perpetual/occasional/extra = 4 0 0 + (1) pair tersoff, perpetual + attributes: full, newton on + pair build: full/bin + stencil: full/bin/3d + bin: standard + (2) pair ilp/graphene/hbn, perpetual + attributes: full, newton on, ghost + pair build: full/bin/ghost + stencil: full/ghost/bin/3d + bin: standard + (3) pair coul/shield, perpetual, skip from (4) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (4) neighbor class addition, perpetual, half/full from (1) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 18.99 | 18.99 | 18.99 Mbytes +Step TotEng PotEng KinEng v_Evdw v_Tersoff v_EILP v_Erep v_Evdw v_Ecoul Temp + 0 -10193.138 -10245.837 52.699361 -77.557069 -10208.73 -36.776483 40.780586 -77.557069 -0.33075117 300 + 100 -10192.814 -10215.193 22.37957 -80.997619 -10177.878 -36.967736 44.029884 -80.997619 -0.34809915 127.39947 + 200 -10192.922 -10221.807 28.884855 -86.370319 -10184.251 -37.168986 49.201334 -86.370319 -0.38644764 164.43191 + 300 -10192.878 -10219.029 26.151464 -83.063924 -10182.349 -36.30412 46.759804 -83.063924 -0.37660157 148.87162 + 400 -10192.892 -10218.834 25.942229 -78.394242 -10181.398 -37.110968 41.283274 -78.394242 -0.32494569 147.68051 + 500 -10192.909 -10221.331 28.422213 -81.768531 -10184.03 -36.946226 44.822304 -81.768531 -0.35489965 161.79824 + 600 -10192.886 -10219.371 26.48495 -86.278335 -10182.669 -36.29515 49.983185 -86.278335 -0.40636253 150.77004 + 700 -10192.902 -10220.95 28.048108 -82.28873 -10183.208 -37.39374 44.89499 -82.28873 -0.34777958 159.66859 + 800 -10192.88 -10218.51 25.630186 -78.011019 -10181.427 -36.754209 41.256811 -78.011019 -0.32904942 145.90415 + 900 -10192.894 -10220.56 27.665437 -82.474379 -10183.801 -36.381157 46.093222 -82.474379 -0.37703328 157.49017 + 1000 -10192.897 -10219.01 26.11313 -87.125683 -10181.252 -37.361898 49.763785 -87.125683 -0.39607952 148.65339 +Loop time of 68.3631 on 4 procs for 1000 steps with 1360 atoms + +Performance: 1.264 ns/day, 18.990 hours/ns, 14.628 timesteps/s +98.5% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 64.58 | 66.38 | 67.402 | 13.2 | 97.10 +Bond | 0.0001719 | 0.00021869 | 0.00024033 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.93767 | 1.9601 | 3.76 | 77.0 | 2.87 +Output | 0.00033593 | 0.00061601 | 0.0014501 | 0.0 | 0.00 +Modify | 0.0085733 | 0.0089303 | 0.0093236 | 0.4 | 0.01 +Other | | 0.01285 | | | 0.02 + +Nlocal: 340 ave 340 max 340 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 4536 ave 4536 max 4536 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 62390 ave 62390 max 62390 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 251260 ave 251260 max 251260 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1005040 +Ave neighs/atom = 739 +Ave special neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:01:08 diff --git a/examples/USER/misc/ilp_graphene_hbn/log.31Jul19.grhBN.g++.1 b/examples/USER/misc/ilp_graphene_hbn/log.31Jul19.grhBN.g++.1 new file mode 100644 index 0000000000000000000000000000000000000000..f9f1dedff61f85dedb3ea754916ce50bac51533a --- /dev/null +++ b/examples/USER/misc/ilp_graphene_hbn/log.31Jul19.grhBN.g++.1 @@ -0,0 +1,153 @@ +LAMMPS (31 Jul 2019) + using 1 OpenMP thread(s) per MPI task +# Initialization +units metal +boundary p p p +atom_style full +processors * * 1 # domain decomposition over x and y + +# System and atom definition +# we use different molecule ids for each layer +# so that inter- and intra-layer +# interactions can be specified separately +read_data gr_hBN_Cstack_2L_noH.data + orthogonal box = (0 0 0) to (44.583 42.9 100) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 1440 atoms + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + special bonds CPU = 0.000282049 secs + read_data CPU = 0.00159025 secs +mass 1 10.8110 # boron mass (g/mole) | membrane +mass 2 14.0067 # nitrogen mass (g/mole) | membrane +mass 3 12.0107 # carbon mass (g/mole) | adsorbate +# Separate atom groups +group hBN molecule 1 +720 atoms in group hBN +group gr molecule 2 +720 atoms in group gr + +######################## Potential defition ######################## +pair_style hybrid/overlay rebo tersoff ilp/graphene/hbn 16.0 coul/shield 16.0 +#################################################################### +pair_coeff * * rebo CH.rebo NULL NULL C # chemical +Reading potential file CH.rebo with DATE: 2018-7-3 +pair_coeff * * tersoff BNC.tersoff B N NULL # chemical +Reading potential file BNC.tersoff with DATE: 2013-03-21 +pair_coeff * * ilp/graphene/hbn BNCH.ILP B N C # long range +pair_coeff 1 1 coul/shield 0.70 +pair_coeff 1 2 coul/shield 0.69498201415576216335 +pair_coeff 2 2 coul/shield 0.69 +#################################################################### +# Neighbor update settings +neighbor 2.0 bin +neigh_modify every 1 +neigh_modify delay 0 +neigh_modify check yes + +#### Simulation settings #### +timestep 0.001 +velocity all create 300.0 12345 dist gaussian mom yes rot yes +fix thermostat all nve + +compute 0 all pair rebo +compute 1 all pair tersoff +compute 2 all pair ilp/graphene/hbn +compute 3 all pair coul/shield +variable REBO equal c_0 +variable Tersoff equal c_1 +variable EILP equal c_2 # total interlayer energy +variable Evdw equal c_2[1] # attractive energy +variable Erep equal c_2[2] # repulsive energy +variable Ecoul equal c_3 + +############# Output ############## +thermo 100 +thermo_style custom step etotal pe ke v_Evdw v_Tersoff v_REBO v_EILP v_Erep v_Evdw v_Ecoul temp + +###### Run molecular dynamics ###### +run 1000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 18 + ghost atom cutoff = 18 + binsize = 9, bins = 5 5 12 + 6 neighbor lists, perpetual/occasional/extra = 6 0 0 + (1) pair rebo, perpetual, skip from (3) + attributes: full, newton on, ghost + pair build: skip/ghost + stencil: none + bin: none + (2) pair tersoff, perpetual, skip from (5) + attributes: full, newton on + pair build: skip + stencil: none + bin: none + (3) pair ilp/graphene/hbn, perpetual + attributes: full, newton on, ghost + pair build: full/bin/ghost + stencil: full/ghost/bin/3d + bin: standard + (4) pair coul/shield, perpetual, half/full from (2) + attributes: half, newton on + pair build: halffull/newton/skip + stencil: none + bin: none + (5) neighbor class addition, perpetual, copy from (3) + attributes: full, newton on + pair build: copy + stencil: none + bin: none + (6) neighbor class addition, perpetual, half/full from (5) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 22.52 | 22.52 | 22.52 Mbytes +Step TotEng PotEng KinEng v_Evdw v_Tersoff v_REBO v_EILP v_Erep v_Evdw v_Ecoul Temp + 0 -10707.284 -10763.085 55.801605 -75.247726 -5401.7348 -5322.2781 -39.072409 36.175318 -75.247726 0 300 + 100 -10707.074 -10737.127 30.05353 -73.217322 -5389.9568 -5309.2004 -37.970102 35.24722 -73.217322 0 161.57347 + 200 -10707.016 -10734.932 27.91576 -71.603097 -5389.1294 -5307.7455 -38.056875 33.546222 -71.603097 0 150.08042 + 300 -10707.013 -10734.987 27.973705 -75.082134 -5388.9196 -5308.1165 -37.950947 37.131186 -75.082134 0 150.39194 + 400 -10707.012 -10735.498 28.486171 -76.339871 -5389.1657 -5308.153 -38.179442 38.160429 -76.339871 0 153.14706 + 500 -10707.007 -10734.681 27.674101 -73.312354 -5388.7261 -5307.7384 -38.216944 35.09541 -73.312354 0 148.78121 + 600 -10707.018 -10735.833 28.815132 -71.927763 -5389.0798 -5308.596 -38.157333 33.77043 -71.927763 0 154.91561 + 700 -10707.02 -10735.656 28.635377 -74.679371 -5389.2971 -5308.1866 -38.172002 36.507368 -74.679371 0 153.94921 + 800 -10707.004 -10734.352 27.347425 -76.371288 -5388.5923 -5307.7206 -38.038736 38.332552 -76.371288 0 147.02494 + 900 -10707.014 -10735.832 28.817405 -73.699332 -5388.9674 -5308.7964 -38.068078 35.631254 -73.699332 0 154.92783 + 1000 -10706.995 -10733.562 26.56615 -71.439868 -5388.0186 -5307.4414 -38.101452 33.338415 -71.439868 0 142.82466 +Loop time of 152.66 on 1 procs for 1000 steps with 1440 atoms + +Performance: 0.566 ns/day, 42.406 hours/ns, 6.550 timesteps/s +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 152.52 | 152.52 | 152.52 | 0.0 | 99.91 +Bond | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.087147 | 0.087147 | 0.087147 | 0.0 | 0.06 +Output | 0.0004189 | 0.0004189 | 0.0004189 | 0.0 | 0.00 +Modify | 0.029972 | 0.029972 | 0.029972 | 0.0 | 0.02 +Other | | 0.02057 | | | 0.01 + +Nlocal: 1440 ave 1440 max 1440 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 8180 ave 8180 max 8180 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 140400 ave 140400 max 140400 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 280800 ave 280800 max 280800 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 280800 +Ave neighs/atom = 195 +Ave special neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:02:32 diff --git a/examples/USER/misc/ilp_graphene_hbn/log.31Jul19.grhBN.g++.4 b/examples/USER/misc/ilp_graphene_hbn/log.31Jul19.grhBN.g++.4 new file mode 100644 index 0000000000000000000000000000000000000000..a7b97a81b745386b08fe0634ef8fe8f1fc13340b --- /dev/null +++ b/examples/USER/misc/ilp_graphene_hbn/log.31Jul19.grhBN.g++.4 @@ -0,0 +1,153 @@ +LAMMPS (31 Jul 2019) + using 1 OpenMP thread(s) per MPI task +# Initialization +units metal +boundary p p p +atom_style full +processors * * 1 # domain decomposition over x and y + +# System and atom definition +# we use different molecule ids for each layer +# so that inter- and intra-layer +# interactions can be specified separately +read_data gr_hBN_Cstack_2L_noH.data + orthogonal box = (0 0 0) to (44.583 42.9 100) + 2 by 2 by 1 MPI processor grid + reading atoms ... + 1440 atoms + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + special bonds CPU = 0.00012207 secs + read_data CPU = 0.00357461 secs +mass 1 10.8110 # boron mass (g/mole) | membrane +mass 2 14.0067 # nitrogen mass (g/mole) | membrane +mass 3 12.0107 # carbon mass (g/mole) | adsorbate +# Separate atom groups +group hBN molecule 1 +720 atoms in group hBN +group gr molecule 2 +720 atoms in group gr + +######################## Potential defition ######################## +pair_style hybrid/overlay rebo tersoff ilp/graphene/hbn 16.0 coul/shield 16.0 +#################################################################### +pair_coeff * * rebo CH.rebo NULL NULL C # chemical +Reading potential file CH.rebo with DATE: 2018-7-3 +pair_coeff * * tersoff BNC.tersoff B N NULL # chemical +Reading potential file BNC.tersoff with DATE: 2013-03-21 +pair_coeff * * ilp/graphene/hbn BNCH.ILP B N C # long range +pair_coeff 1 1 coul/shield 0.70 +pair_coeff 1 2 coul/shield 0.69498201415576216335 +pair_coeff 2 2 coul/shield 0.69 +#################################################################### +# Neighbor update settings +neighbor 2.0 bin +neigh_modify every 1 +neigh_modify delay 0 +neigh_modify check yes + +#### Simulation settings #### +timestep 0.001 +velocity all create 300.0 12345 dist gaussian mom yes rot yes +fix thermostat all nve + +compute 0 all pair rebo +compute 1 all pair tersoff +compute 2 all pair ilp/graphene/hbn +compute 3 all pair coul/shield +variable REBO equal c_0 +variable Tersoff equal c_1 +variable EILP equal c_2 # total interlayer energy +variable Evdw equal c_2[1] # attractive energy +variable Erep equal c_2[2] # repulsive energy +variable Ecoul equal c_3 + +############# Output ############## +thermo 100 +thermo_style custom step etotal pe ke v_Evdw v_Tersoff v_REBO v_EILP v_Erep v_Evdw v_Ecoul temp + +###### Run molecular dynamics ###### +run 1000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 18 + ghost atom cutoff = 18 + binsize = 9, bins = 5 5 12 + 6 neighbor lists, perpetual/occasional/extra = 6 0 0 + (1) pair rebo, perpetual, skip from (3) + attributes: full, newton on, ghost + pair build: skip/ghost + stencil: none + bin: none + (2) pair tersoff, perpetual, skip from (5) + attributes: full, newton on + pair build: skip + stencil: none + bin: none + (3) pair ilp/graphene/hbn, perpetual + attributes: full, newton on, ghost + pair build: full/bin/ghost + stencil: full/ghost/bin/3d + bin: standard + (4) pair coul/shield, perpetual, half/full from (2) + attributes: half, newton on + pair build: halffull/newton/skip + stencil: none + bin: none + (5) neighbor class addition, perpetual, copy from (3) + attributes: full, newton on + pair build: copy + stencil: none + bin: none + (6) neighbor class addition, perpetual, half/full from (5) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 12.45 | 12.45 | 12.45 Mbytes +Step TotEng PotEng KinEng v_Evdw v_Tersoff v_REBO v_EILP v_Erep v_Evdw v_Ecoul Temp + 0 -10707.284 -10763.085 55.801605 -75.247726 -5401.7348 -5322.2781 -39.072409 36.175318 -75.247726 0 300 + 100 -10707.074 -10737.127 30.05353 -73.217322 -5389.9568 -5309.2004 -37.970102 35.24722 -73.217322 0 161.57347 + 200 -10707.016 -10734.932 27.91576 -71.603097 -5389.1294 -5307.7455 -38.056875 33.546222 -71.603097 0 150.08042 + 300 -10707.013 -10734.987 27.973705 -75.082134 -5388.9196 -5308.1165 -37.950947 37.131186 -75.082134 0 150.39194 + 400 -10707.012 -10735.498 28.486171 -76.339871 -5389.1657 -5308.153 -38.179442 38.160429 -76.339871 0 153.14706 + 500 -10707.007 -10734.681 27.674101 -73.312354 -5388.7261 -5307.7384 -38.216944 35.09541 -73.312354 0 148.78121 + 600 -10707.018 -10735.833 28.815132 -71.927763 -5389.0798 -5308.596 -38.157333 33.77043 -71.927763 0 154.91561 + 700 -10707.02 -10735.656 28.635377 -74.679371 -5389.2971 -5308.1866 -38.172002 36.507368 -74.679371 0 153.94921 + 800 -10707.004 -10734.352 27.347425 -76.371288 -5388.5923 -5307.7206 -38.038736 38.332552 -76.371288 0 147.02494 + 900 -10707.014 -10735.832 28.817405 -73.699332 -5388.9674 -5308.7964 -38.068078 35.631254 -73.699332 0 154.92783 + 1000 -10706.995 -10733.562 26.56615 -71.439868 -5388.0186 -5307.4414 -38.101452 33.338415 -71.439868 0 142.82466 +Loop time of 54.095 on 4 procs for 1000 steps with 1440 atoms + +Performance: 1.597 ns/day, 15.026 hours/ns, 18.486 timesteps/s +84.8% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 42.138 | 45.531 | 49.106 | 42.0 | 84.17 +Bond | 0.0003159 | 0.00037384 | 0.000489 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 4.71 | 8.2803 | 11.682 | 98.3 | 15.31 +Output | 0.0021999 | 0.0055975 | 0.013382 | 6.0 | 0.01 +Modify | 0.0092845 | 0.010981 | 0.012538 | 1.3 | 0.02 +Other | | 0.2673 | | | 0.49 + +Nlocal: 360 ave 380 max 340 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 4716 ave 4736 max 4696 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 35100 ave 37050 max 33150 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +FullNghs: 70200 ave 74100 max 66300 min +Histogram: 2 0 0 0 0 0 0 0 0 2 + +Total # of neighbors = 280800 +Ave neighs/atom = 195 +Ave special neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:54 diff --git a/examples/USER/misc/ilp_graphene_hbn/log.31Jul19.ilp_graphene_hbn.g++.1 b/examples/USER/misc/ilp_graphene_hbn/log.31Jul19.ilp_graphene_hbn.g++.1 new file mode 100644 index 0000000000000000000000000000000000000000..1845c2e54deea98270952f7f5355a8ae4a0b8d08 --- /dev/null +++ b/examples/USER/misc/ilp_graphene_hbn/log.31Jul19.ilp_graphene_hbn.g++.1 @@ -0,0 +1,154 @@ +LAMMPS (31 Jul 2019) + using 1 OpenMP thread(s) per MPI task +# Initialization +units metal +boundary p p p +atom_style full +processors * * 1 # domain decomposition over x and y + +# System and atom definition +# we use 2 atom types so that inter- and intra-layer +# interactions can be specified separately +read_data hBN_AB_stack_2L_noH_equi_300K.data + orthogonal box = (0 0 0) to (43.38 42.5773 100) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 1360 atoms + reading velocities ... + 1360 velocities + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + special bonds CPU = 0.000251532 secs + read_data CPU = 0.00451231 secs +mass 1 10.8110 # boron mass (g/mole) | membrane +mass 2 14.0067 # nitrogen mass (g/mole) | adsorbate +mass 3 10.8110 # boron mass (g/mole) | membrane +mass 4 14.0067 # nitrogen mass (g/mole) | adsorbate +# Separate atom groups +group membrane type 1 2 +680 atoms in group membrane +group adsorbate type 3 4 +680 atoms in group adsorbate + +######################## Potential defition ######################## +pair_style hybrid/overlay tersoff ilp/graphene/hbn 16.0 coul/shield 16.0 1 +#################################################################### +pair_coeff * * tersoff BNC.tersoff NULL NULL B N # chemical +Reading potential file BNC.tersoff with DATE: 2013-03-21 +pair_coeff * * ilp/graphene/hbn BNCH-old.ILP B N B N # long range +pair_coeff 1 3 coul/shield 0.70 +pair_coeff 1 4 coul/shield 0.69498201415576216335 +pair_coeff 2 3 coul/shield 0.69498201415576216335 +pair_coeff 2 4 coul/shield 0.69 +#################################################################### +# Neighbor update settings +neighbor 2.0 bin +neigh_modify every 1 +neigh_modify delay 0 +neigh_modify check yes + +#### Simulation settings #### +timestep 0.001 +#velocity adsorbate create 300.0 12345 +fix subf membrane setforce 0.0 0.0 0.0 +fix thermostat all nve + +compute 0 all pair tersoff +compute 1 all pair coul/shield ecoul +compute 2 all pair ilp/graphene/hbn +variable Tersoff equal c_0 +variable Ecoul equal c_1 +variable ILP equal c_2 +variable Evdw equal c_2[1] +variable Erep equal c_2[2] + +############################ + +# Output +thermo 100 +thermo_style custom step etotal pe ke v_Tersoff v_ILP v_Ecoul v_Erep v_Evdw temp +thermo_modify lost warn #ignore + +#dump 1 all custom 1000 traj.lammpstrj id mol type xu yu zu +#dump_modify 1 format line "%7d %3d %3d %15.10g %15.10g %15.10g" flush yes + +###### Run molecular dynamics ###### +run 1000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 18 + ghost atom cutoff = 18 + binsize = 9, bins = 5 5 12 + 5 neighbor lists, perpetual/occasional/extra = 5 0 0 + (1) pair tersoff, perpetual, skip from (4) + attributes: full, newton on + pair build: skip + stencil: none + bin: none + (2) pair ilp/graphene/hbn, perpetual + attributes: full, newton on, ghost + pair build: full/bin/ghost + stencil: full/ghost/bin/3d + bin: standard + (3) pair coul/shield, perpetual, skip from (5) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (4) neighbor class addition, perpetual, copy from (2) + attributes: full, newton on + pair build: copy + stencil: none + bin: none + (5) neighbor class addition, perpetual, half/full from (4) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 54.59 | 54.59 | 54.59 Mbytes +Step TotEng PotEng KinEng v_Tersoff v_ILP v_Ecoul v_Erep v_Evdw Temp + 0 -5114.6628 -5127.8586 13.195828 -5091.4121 -36.083114 -0.36343598 38.918674 -75.001787 75.119474 + 100 -5114.6621 -5127.6958 13.033777 -5091.2408 -36.09276 -0.36228286 38.769906 -74.862666 74.196973 + 200 -5114.6631 -5127.5945 12.93145 -5091.1508 -36.086669 -0.35708801 38.20076 -74.287429 73.614462 + 300 -5114.6694 -5128.3286 13.65924 -5091.8646 -36.110786 -0.35328159 37.758284 -73.86907 77.757528 + 400 -5114.6614 -5127.6424 12.980975 -5091.2348 -36.049634 -0.35794328 38.247252 -74.296886 73.896389 + 500 -5114.66 -5127.4098 12.749794 -5090.9285 -36.119571 -0.36174976 38.745548 -74.865119 72.580351 + 600 -5114.6673 -5128.0913 13.424021 -5091.6339 -36.09384 -0.36356991 38.927401 -75.021241 76.418503 + 700 -5114.661 -5127.7467 13.085707 -5091.2811 -36.106639 -0.35892399 38.332616 -74.439255 74.492596 + 800 -5114.6623 -5128.013 13.350778 -5091.5694 -36.089718 -0.35392503 37.851602 -73.94132 76.001554 + 900 -5114.6675 -5128.1497 13.482146 -5091.6704 -36.124679 -0.35462869 37.885183 -74.009861 76.749392 + 1000 -5114.6683 -5128.3365 13.668146 -5091.937 -36.037596 -0.36184347 38.709718 -74.747314 77.808228 +Loop time of 207.028 on 1 procs for 1000 steps with 1360 atoms + +Performance: 0.417 ns/day, 57.508 hours/ns, 4.830 timesteps/s +99.9% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 206.9 | 206.9 | 206.9 | 0.0 | 99.94 +Bond | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.081397 | 0.081397 | 0.081397 | 0.0 | 0.04 +Output | 0.00036597 | 0.00036597 | 0.00036597 | 0.0 | 0.00 +Modify | 0.033408 | 0.033408 | 0.033408 | 0.0 | 0.02 +Other | | 0.01615 | | | 0.01 + +Nlocal: 1360 ave 1360 max 1360 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 7840 ave 7840 max 7840 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 249628 ave 249628 max 249628 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 253390 ave 253390 max 253390 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 253390 +Ave neighs/atom = 186.316 +Ave special neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:03:27 diff --git a/examples/USER/misc/ilp_graphene_hbn/log.31Jul19.ilp_graphene_hbn.g++.4 b/examples/USER/misc/ilp_graphene_hbn/log.31Jul19.ilp_graphene_hbn.g++.4 new file mode 100644 index 0000000000000000000000000000000000000000..ec2a8443a4ab118f5712eeb22777ec39d445649c --- /dev/null +++ b/examples/USER/misc/ilp_graphene_hbn/log.31Jul19.ilp_graphene_hbn.g++.4 @@ -0,0 +1,154 @@ +LAMMPS (31 Jul 2019) + using 1 OpenMP thread(s) per MPI task +# Initialization +units metal +boundary p p p +atom_style full +processors * * 1 # domain decomposition over x and y + +# System and atom definition +# we use 2 atom types so that inter- and intra-layer +# interactions can be specified separately +read_data hBN_AB_stack_2L_noH_equi_300K.data + orthogonal box = (0 0 0) to (43.38 42.5773 100) + 2 by 2 by 1 MPI processor grid + reading atoms ... + 1360 atoms + reading velocities ... + 1360 velocities + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + special bonds CPU = 0.000332117 secs + read_data CPU = 0.00270581 secs +mass 1 10.8110 # boron mass (g/mole) | membrane +mass 2 14.0067 # nitrogen mass (g/mole) | adsorbate +mass 3 10.8110 # boron mass (g/mole) | membrane +mass 4 14.0067 # nitrogen mass (g/mole) | adsorbate +# Separate atom groups +group membrane type 1 2 +680 atoms in group membrane +group adsorbate type 3 4 +680 atoms in group adsorbate + +######################## Potential defition ######################## +pair_style hybrid/overlay tersoff ilp/graphene/hbn 16.0 coul/shield 16.0 1 +#################################################################### +pair_coeff * * tersoff BNC.tersoff NULL NULL B N # chemical +Reading potential file BNC.tersoff with DATE: 2013-03-21 +pair_coeff * * ilp/graphene/hbn BNCH-old.ILP B N B N # long range +pair_coeff 1 3 coul/shield 0.70 +pair_coeff 1 4 coul/shield 0.69498201415576216335 +pair_coeff 2 3 coul/shield 0.69498201415576216335 +pair_coeff 2 4 coul/shield 0.69 +#################################################################### +# Neighbor update settings +neighbor 2.0 bin +neigh_modify every 1 +neigh_modify delay 0 +neigh_modify check yes + +#### Simulation settings #### +timestep 0.001 +#velocity adsorbate create 300.0 12345 +fix subf membrane setforce 0.0 0.0 0.0 +fix thermostat all nve + +compute 0 all pair tersoff +compute 1 all pair coul/shield ecoul +compute 2 all pair ilp/graphene/hbn +variable Tersoff equal c_0 +variable Ecoul equal c_1 +variable ILP equal c_2 +variable Evdw equal c_2[1] +variable Erep equal c_2[2] + +############################ + +# Output +thermo 100 +thermo_style custom step etotal pe ke v_Tersoff v_ILP v_Ecoul v_Erep v_Evdw temp +thermo_modify lost warn #ignore + +#dump 1 all custom 1000 traj.lammpstrj id mol type xu yu zu +#dump_modify 1 format line "%7d %3d %3d %15.10g %15.10g %15.10g" flush yes + +###### Run molecular dynamics ###### +run 1000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 18 + ghost atom cutoff = 18 + binsize = 9, bins = 5 5 12 + 5 neighbor lists, perpetual/occasional/extra = 5 0 0 + (1) pair tersoff, perpetual, skip from (4) + attributes: full, newton on + pair build: skip + stencil: none + bin: none + (2) pair ilp/graphene/hbn, perpetual + attributes: full, newton on, ghost + pair build: full/bin/ghost + stencil: full/ghost/bin/3d + bin: standard + (3) pair coul/shield, perpetual, skip from (5) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (4) neighbor class addition, perpetual, copy from (2) + attributes: full, newton on + pair build: copy + stencil: none + bin: none + (5) neighbor class addition, perpetual, half/full from (4) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 28.9 | 28.9 | 28.9 Mbytes +Step TotEng PotEng KinEng v_Tersoff v_ILP v_Ecoul v_Erep v_Evdw Temp + 0 -5114.6628 -5127.8586 13.195828 -5091.4121 -36.083114 -0.36343598 38.918674 -75.001787 75.119474 + 100 -5114.6621 -5127.6958 13.033777 -5091.2408 -36.09276 -0.36228286 38.769906 -74.862666 74.196973 + 200 -5114.6631 -5127.5945 12.93145 -5091.1508 -36.086669 -0.35708801 38.20076 -74.287429 73.614462 + 300 -5114.6694 -5128.3286 13.65924 -5091.8646 -36.110786 -0.35328159 37.758284 -73.86907 77.757528 + 400 -5114.6614 -5127.6424 12.980975 -5091.2348 -36.049634 -0.35794328 38.247252 -74.296886 73.896389 + 500 -5114.66 -5127.4098 12.749794 -5090.9285 -36.119571 -0.36174976 38.745548 -74.865119 72.580351 + 600 -5114.6673 -5128.0913 13.424021 -5091.6339 -36.09384 -0.36356991 38.927401 -75.021241 76.418503 + 700 -5114.661 -5127.7467 13.085707 -5091.2811 -36.106639 -0.35892399 38.332616 -74.439255 74.492596 + 800 -5114.6623 -5128.013 13.350778 -5091.5694 -36.089718 -0.35392503 37.851602 -73.94132 76.001554 + 900 -5114.6675 -5128.1497 13.482146 -5091.6704 -36.124679 -0.35462869 37.885183 -74.009861 76.749392 + 1000 -5114.6683 -5128.3365 13.668146 -5091.937 -36.037596 -0.36184347 38.709718 -74.747314 77.808228 +Loop time of 65.9005 on 4 procs for 1000 steps with 1360 atoms + +Performance: 1.311 ns/day, 18.306 hours/ns, 15.174 timesteps/s +98.9% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 63.244 | 64.208 | 65.281 | 10.1 | 97.43 +Bond | 0.00013971 | 0.00017679 | 0.00022101 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.58237 | 1.6612 | 2.6292 | 63.1 | 2.52 +Output | 0.0003171 | 0.00062358 | 0.0015192 | 0.0 | 0.00 +Modify | 0.010251 | 0.010509 | 0.01075 | 0.2 | 0.02 +Other | | 0.02025 | | | 0.03 + +Nlocal: 340 ave 346 max 336 min +Histogram: 1 0 1 0 1 0 0 0 0 1 +Nghost: 4537.5 ave 4540 max 4534 min +Histogram: 1 0 0 0 0 0 2 0 0 1 +Neighs: 62407 ave 62413 max 62402 min +Histogram: 1 0 0 1 1 0 0 0 0 1 +FullNghs: 63347.5 ave 65585 max 61866 min +Histogram: 1 1 0 1 0 0 0 0 0 1 + +Total # of neighbors = 253926 +Ave neighs/atom = 186.71 +Ave special neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:01:06 diff --git a/examples/USER/misc/kolmogorov_crespi_full/Bi_gr_AB_stack_2L_noH.data b/examples/USER/misc/kolmogorov_crespi_full/Bi_gr_AB_stack_2L_noH.data new file mode 100644 index 0000000000000000000000000000000000000000..756123a6f1eb36940d54985b966ebd790204fd9e --- /dev/null +++ b/examples/USER/misc/kolmogorov_crespi_full/Bi_gr_AB_stack_2L_noH.data @@ -0,0 +1,1372 @@ + Generate Bi-layer graphene + + 1360 atoms + + 2 atom types + + 0.000000000000000 42.599999999999994 xlo xhi + 0.000000000000000 41.811706494712695 ylo yhi + 0.000000000000000 100.000000000000000 zlo zhi + + Atoms + + 1 1 1 0.000000000000000 0.000000000000000 1.229756073373903 0.000000000000000 + 2 1 1 0.000000000000000 0.710000000000000 0.000000000000000 0.000000000000000 + 3 1 1 0.000000000000000 2.130000000000000 0.000000000000000 0.000000000000000 + 4 1 1 0.000000000000000 2.840000000000000 1.229756073373903 0.000000000000000 + 5 1 1 0.000000000000000 4.260000000000000 1.229756073373903 0.000000000000000 + 6 1 1 0.000000000000000 4.970000000000000 0.000000000000000 0.000000000000000 + 7 1 1 0.000000000000000 6.390000000000000 0.000000000000000 0.000000000000000 + 8 1 1 0.000000000000000 7.100000000000000 1.229756073373903 0.000000000000000 + 9 1 1 0.000000000000000 8.520000000000000 1.229756073373903 0.000000000000000 + 10 1 1 0.000000000000000 9.230000000000000 0.000000000000000 0.000000000000000 + 11 1 1 0.000000000000000 10.649999999999999 0.000000000000000 0.000000000000000 + 12 1 1 0.000000000000000 11.359999999999999 1.229756073373903 0.000000000000000 + 13 1 1 0.000000000000000 12.779999999999999 1.229756073373903 0.000000000000000 + 14 1 1 0.000000000000000 13.489999999999998 0.000000000000000 0.000000000000000 + 15 1 1 0.000000000000000 14.910000000000000 0.000000000000000 0.000000000000000 + 16 1 1 0.000000000000000 15.619999999999999 1.229756073373903 0.000000000000000 + 17 1 1 0.000000000000000 17.039999999999999 1.229756073373903 0.000000000000000 + 18 1 1 0.000000000000000 17.750000000000000 0.000000000000000 0.000000000000000 + 19 1 1 0.000000000000000 19.169999999999998 0.000000000000000 0.000000000000000 + 20 1 1 0.000000000000000 19.879999999999999 1.229756073373903 0.000000000000000 + 21 1 1 0.000000000000000 21.299999999999997 1.229756073373903 0.000000000000000 + 22 1 1 0.000000000000000 22.009999999999998 0.000000000000000 0.000000000000000 + 23 1 1 0.000000000000000 23.429999999999996 0.000000000000000 0.000000000000000 + 24 1 1 0.000000000000000 24.139999999999997 1.229756073373903 0.000000000000000 + 25 1 1 0.000000000000000 25.559999999999999 1.229756073373903 0.000000000000000 + 26 1 1 0.000000000000000 26.270000000000000 0.000000000000000 0.000000000000000 + 27 1 1 0.000000000000000 27.689999999999998 0.000000000000000 0.000000000000000 + 28 1 1 0.000000000000000 28.399999999999999 1.229756073373903 0.000000000000000 + 29 1 1 0.000000000000000 29.820000000000000 1.229756073373903 0.000000000000000 + 30 1 1 0.000000000000000 30.530000000000001 0.000000000000000 0.000000000000000 + 31 1 1 0.000000000000000 31.949999999999999 0.000000000000000 0.000000000000000 + 32 1 1 0.000000000000000 32.659999999999997 1.229756073373903 0.000000000000000 + 33 1 1 0.000000000000000 34.079999999999998 1.229756073373903 0.000000000000000 + 34 1 1 0.000000000000000 34.789999999999999 0.000000000000000 0.000000000000000 + 35 1 1 0.000000000000000 36.210000000000001 0.000000000000000 0.000000000000000 + 36 1 1 0.000000000000000 36.920000000000002 1.229756073373903 0.000000000000000 + 37 1 1 0.000000000000000 38.339999999999996 1.229756073373903 0.000000000000000 + 38 1 1 0.000000000000000 39.049999999999997 0.000000000000000 0.000000000000000 + 39 1 1 0.000000000000000 40.469999999999999 0.000000000000000 0.000000000000000 + 40 1 1 0.000000000000000 41.179999999999993 1.229756073373903 0.000000000000000 + 41 1 1 0.000000000000000 0.000000000000000 3.689268220121709 0.000000000000000 + 42 1 1 0.000000000000000 0.710000000000000 2.459512146747806 0.000000000000000 + 43 1 1 0.000000000000000 2.130000000000000 2.459512146747806 0.000000000000000 + 44 1 1 0.000000000000000 2.840000000000000 3.689268220121709 0.000000000000000 + 45 1 1 0.000000000000000 4.260000000000000 3.689268220121709 0.000000000000000 + 46 1 1 0.000000000000000 4.970000000000000 2.459512146747806 0.000000000000000 + 47 1 1 0.000000000000000 6.390000000000000 2.459512146747806 0.000000000000000 + 48 1 1 0.000000000000000 7.100000000000000 3.689268220121709 0.000000000000000 + 49 1 1 0.000000000000000 8.520000000000000 3.689268220121709 0.000000000000000 + 50 1 1 0.000000000000000 9.230000000000000 2.459512146747806 0.000000000000000 + 51 1 1 0.000000000000000 10.649999999999999 2.459512146747806 0.000000000000000 + 52 1 1 0.000000000000000 11.359999999999999 3.689268220121709 0.000000000000000 + 53 1 1 0.000000000000000 12.779999999999999 3.689268220121709 0.000000000000000 + 54 1 1 0.000000000000000 13.489999999999998 2.459512146747806 0.000000000000000 + 55 1 1 0.000000000000000 14.910000000000000 2.459512146747806 0.000000000000000 + 56 1 1 0.000000000000000 15.619999999999999 3.689268220121709 0.000000000000000 + 57 1 1 0.000000000000000 17.039999999999999 3.689268220121709 0.000000000000000 + 58 1 1 0.000000000000000 17.750000000000000 2.459512146747806 0.000000000000000 + 59 1 1 0.000000000000000 19.169999999999998 2.459512146747806 0.000000000000000 + 60 1 1 0.000000000000000 19.879999999999999 3.689268220121709 0.000000000000000 + 61 1 1 0.000000000000000 21.299999999999997 3.689268220121709 0.000000000000000 + 62 1 1 0.000000000000000 22.009999999999998 2.459512146747806 0.000000000000000 + 63 1 1 0.000000000000000 23.429999999999996 2.459512146747806 0.000000000000000 + 64 1 1 0.000000000000000 24.139999999999997 3.689268220121709 0.000000000000000 + 65 1 1 0.000000000000000 25.559999999999999 3.689268220121709 0.000000000000000 + 66 1 1 0.000000000000000 26.270000000000000 2.459512146747806 0.000000000000000 + 67 1 1 0.000000000000000 27.689999999999998 2.459512146747806 0.000000000000000 + 68 1 1 0.000000000000000 28.399999999999999 3.689268220121709 0.000000000000000 + 69 1 1 0.000000000000000 29.820000000000000 3.689268220121709 0.000000000000000 + 70 1 1 0.000000000000000 30.530000000000001 2.459512146747806 0.000000000000000 + 71 1 1 0.000000000000000 31.949999999999999 2.459512146747806 0.000000000000000 + 72 1 1 0.000000000000000 32.659999999999997 3.689268220121709 0.000000000000000 + 73 1 1 0.000000000000000 34.079999999999998 3.689268220121709 0.000000000000000 + 74 1 1 0.000000000000000 34.789999999999999 2.459512146747806 0.000000000000000 + 75 1 1 0.000000000000000 36.210000000000001 2.459512146747806 0.000000000000000 + 76 1 1 0.000000000000000 36.920000000000002 3.689268220121709 0.000000000000000 + 77 1 1 0.000000000000000 38.339999999999996 3.689268220121709 0.000000000000000 + 78 1 1 0.000000000000000 39.049999999999997 2.459512146747806 0.000000000000000 + 79 1 1 0.000000000000000 40.469999999999999 2.459512146747806 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0000000000000000000000000000000000000000..74f7f340e5caadb47d4ab07c11117059e3c6a03e --- /dev/null +++ b/examples/USER/misc/kolmogorov_crespi_full/CH.KC @@ -0,0 +1 @@ +../../../../potentials/CH.KC \ No newline at end of file diff --git a/examples/USER/misc/kolmogorov_crespi_full/CH_taper.KC b/examples/USER/misc/kolmogorov_crespi_full/CH_taper.KC new file mode 120000 index 0000000000000000000000000000000000000000..269364681414d4f0f5445950071a27d3d9a23562 --- /dev/null +++ b/examples/USER/misc/kolmogorov_crespi_full/CH_taper.KC @@ -0,0 +1 @@ +../../../../potentials/CH_taper.KC \ No newline at end of file diff --git a/examples/USER/misc/kolmogorov_crespi_full/in.bilayer-graphene b/examples/USER/misc/kolmogorov_crespi_full/in.bilayer-graphene index c3e59337debf13ac713f17e1ea8e45d3f2580a26..259604d95300988f29a0a4894843e5808ebe4453 100644 --- a/examples/USER/misc/kolmogorov_crespi_full/in.bilayer-graphene +++ b/examples/USER/misc/kolmogorov_crespi_full/in.bilayer-graphene @@ -5,21 +5,22 @@ atom_style full processors * * 1 # domain decomposition over x and y # System and atom definition -# we use 2 atom types so that inter- and intra-layer +# we use different molecule ids for each layer of hBN +# so that inter- and intra-layer # interactions can be specified separately -# read lammps data file -read_data Bi_gr_AB_stack_2L_noH_300K.data + +read_data Bi_gr_AB_stack_2L_noH.data mass 1 12.0107 # carbon mass (g/mole) | membrane mass 2 12.0107 # carbon mass (g/mole) | adsorbate # Separate atom groups -group membrane type 1 -group adsorbate type 2 +group layer1 molecule 1 +group layer2 molecule 2 ######################## Potential defition ######################## -pair_style hybrid/overlay rebo kolmogorov/crespi/full 16.0 +pair_style hybrid/overlay rebo kolmogorov/crespi/full 16.0 1 #################################################################### -pair_coeff * * rebo CH.rebo NULL C # chemical -pair_coeff * * kolmogorov/crespi/full CC.KC-full C C # long range +pair_coeff * * rebo CH.rebo C C # chemical +pair_coeff * * kolmogorov/crespi/full CH_taper.KC C C # long range #################################################################### # Neighbor update settings neighbor 2.0 bin @@ -27,34 +28,25 @@ neigh_modify every 1 neigh_modify delay 0 neigh_modify check yes -# calculate the COM -variable adsxcom equal xcm(adsorbate,x) -variable adsycom equal xcm(adsorbate,y) -variable adszcom equal xcm(adsorbate,z) -variable adsvxcom equal vcm(adsorbate,x) -variable adsvycom equal vcm(adsorbate,y) -variable adsvzcom equal vcm(adsorbate,z) - #### Simulation settings #### -timestep 0.001 -fix subf membrane setforce 0.0 0.0 0.0 -fix thermostat all nve +timestep 0.001 +velocity all create 300.0 12345 -compute 0 all pair rebo -compute 1 all pair kolmogorov/crespi/full -variable REBO equal c_0 -variable KC equal c_1 +compute 0 all pair rebo +compute 1 all pair kolmogorov/crespi/full +variable REBO equal c_0 # REBO energy +variable KC equal c_1 # total interlayer energy +variable Evdw equal c_1[1] # attractive energy +variable Erep equal c_1[2] # repulsive energy ############################ # Output thermo 100 -thermo_style custom step etotal pe ke v_REBO v_KC temp v_adsxcom v_adsycom v_adszcom v_adsvxcom v_adsvycom v_adsvzcom -thermo_modify line one format float %.10f -thermo_modify flush yes norm no lost warn #ignore - -#dump 1 all custom 1000 traj.lammpstrj id mol type xu yu zu -#dump_modify 1 format line "%7d %3d %3d %15.10g %15.10g %15.10g" flush yes +thermo_style custom step cpu etotal pe ke v_REBO v_KC v_Erep v_Evdw temp +thermo_modify line one format float %.16f +thermo_modify flush yes norm no lost warn ###### Run molecular dynamics ###### -run 1000 +fix thermostat all nve +run 1000 diff --git a/examples/USER/misc/kolmogorov_crespi_full/log.5Jun19.bilayer-graphene.icc.1 b/examples/USER/misc/kolmogorov_crespi_full/log.5Jun19.bilayer-graphene.icc.1 new file mode 100644 index 0000000000000000000000000000000000000000..f400df565ce4651ca36316f6748b4475e15f2134 --- /dev/null +++ b/examples/USER/misc/kolmogorov_crespi_full/log.5Jun19.bilayer-graphene.icc.1 @@ -0,0 +1,129 @@ +LAMMPS (5 Jun 2019) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:88) + using 1 OpenMP thread(s) per MPI task +# Initialization +units metal +boundary p p p +atom_style full +processors * * 1 # domain decomposition over x and y + +# System and atom definition +# we use different molecule ids for each layer of hBN +# so that inter- and intra-layer +# interactions can be specified separately + +read_data Bi_gr_AB_stack_2L_noH.data + orthogonal box = (0 0 0) to (42.6 41.8117 100) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 1360 atoms + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + special bonds CPU = 0.000143357 secs + read_data CPU = 0.00128686 secs +mass 1 12.0107 # carbon mass (g/mole) | membrane +mass 2 12.0107 # carbon mass (g/mole) | adsorbate +# Separate atom groups +group layer1 molecule 1 +680 atoms in group layer1 +group layer2 molecule 2 +680 atoms in group layer2 + +######################## Potential defition ######################## +pair_style hybrid/overlay rebo kolmogorov/crespi/full 16.0 1 +#################################################################### +pair_coeff * * rebo CH.rebo C C # chemical +Reading potential file CH.rebo with DATE: 2018-7-3 +pair_coeff * * kolmogorov/crespi/full CH_taper.KC C C # long range +#################################################################### +# Neighbor update settings +neighbor 2.0 bin +neigh_modify every 1 +neigh_modify delay 0 +neigh_modify check yes + +#### Simulation settings #### +timestep 0.001 +velocity all create 300.0 12345 + +compute 0 all pair rebo +compute 1 all pair kolmogorov/crespi/full +variable REBO equal c_0 # REBO energy +variable KC equal c_1 # total interlayer energy +variable Evdw equal c_1[1] # attractive energy +variable Erep equal c_1[2] # repulsive energy + +############################ + +# Output +thermo 100 +thermo_style custom step cpu etotal pe ke v_REBO v_KC v_Erep v_Evdw temp +thermo_modify line one format float %.16f +thermo_modify flush yes norm no lost warn + +###### Run molecular dynamics ###### +fix thermostat all nve +run 1000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 18 + ghost atom cutoff = 18 + binsize = 9, bins = 5 5 12 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair rebo, perpetual + attributes: full, newton on, ghost + pair build: full/bin/ghost + stencil: full/ghost/bin/3d + bin: standard + (2) pair kolmogorov/crespi/full, perpetual, copy from (1) + attributes: full, newton on, ghost + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 17.21 | 17.21 | 17.21 Mbytes +Step CPU TotEng PotEng KinEng v_REBO v_KC v_Erep v_Evdw Temp + 0 0.0000000000000000 -10037.7640583248121402 -10090.4634194413119985 52.6993611164999436 -10057.1894932863488066 -33.2739261549639664 35.9559834316876348 -69.2299095866357561 299.9999999999996589 + 100 5.3877589240437374 -10037.5122858156355505 -10065.4637593850693520 27.9514735694345475 -10032.2132655062632693 -33.2504938788055995 25.2100699045900747 -58.4605637833913789 159.1184768311149185 + 200 10.7755050340201706 -10037.4414086674350983 -10061.6271012692632212 24.1856926018286202 -10028.9093252939674130 -32.7177759752951403 18.5366534598604176 -51.2544294351563394 137.6811336385792970 + 300 16.1665089030284435 -10037.4824653300311184 -10064.2845326005663082 26.8020672705344225 -10030.9195389405322203 -33.3649936600345924 26.3639208740001152 -59.7289145340284122 152.5752876469470891 + 400 21.5454839280573651 -10037.5105626329259394 -10064.8769084956420556 27.3663458627154164 -10031.8478821022799821 -33.0290263933626349 36.6142885774199272 -69.6433149707719963 155.7875386888538571 + 500 26.9370588400634006 -10037.5010433785082569 -10064.8363209936451312 27.3352776151367571 -10031.4417172103931080 -33.3946037832518243 26.2980262321670750 -59.6926300154142595 155.6106774503846850 + 600 32.4204196080099791 -10037.4817772372425679 -10064.1925798287738871 26.7108025915316247 -10031.4376178099264507 -32.7549620188478201 18.5745873777024606 -51.3295493965519327 152.0557480714992380 + 700 37.8001567909959704 -10037.4834430268438155 -10064.1291975032218033 26.6457544763788299 -10030.8722888097800023 -33.2569086934421492 25.2322818106646771 -58.4891905041015008 151.6854507067418467 + 800 43.1622281169984490 -10037.5047888097760733 -10064.8671187128948077 27.3623299031188978 -10031.9815058608437539 -32.8856128520517217 36.5236695083771536 -69.4092823604148350 155.7646771616279011 + 900 48.5261204120470211 -10037.5068323940176924 -10065.3998155271074211 27.8929831330889542 -10032.1734374829957233 -33.2263780441125931 27.7314849391008309 -60.9578629832065317 158.7855101588076820 + 1000 53.8888844919856638 -10037.4811494880468672 -10064.0099109142265661 26.5287614261789670 -10031.3325267421259923 -32.6773841721003464 18.9005970229871600 -51.5779811950879434 151.0194480396057202 +Loop time of 53.8889 on 1 procs for 1000 steps with 1360 atoms + +Performance: 1.603 ns/day, 14.969 hours/ns, 18.557 timesteps/s +100.0% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 53.836 | 53.836 | 53.836 | 0.0 | 99.90 +Bond | 0.00043479 | 0.00043479 | 0.00043479 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.032452 | 0.032452 | 0.032452 | 0.0 | 0.06 +Output | 0.00058326 | 0.00058326 | 0.00058326 | 0.0 | 0.00 +Modify | 0.0094135 | 0.0094135 | 0.0094135 | 0.0 | 0.02 +Other | | 0.009815 | | | 0.02 + +Nlocal: 1360 ave 1360 max 1360 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 7964 ave 7964 max 7964 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 1.037e+06 ave 1.037e+06 max 1.037e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1037000 +Ave neighs/atom = 762.5 +Ave special neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:54 diff --git a/examples/USER/misc/kolmogorov_crespi_full/log.5Jun19.bilayer-graphene.icc.4 b/examples/USER/misc/kolmogorov_crespi_full/log.5Jun19.bilayer-graphene.icc.4 new file mode 100644 index 0000000000000000000000000000000000000000..ebb2c8c3fa873790178b29dddce63a3594e6d8be --- /dev/null +++ b/examples/USER/misc/kolmogorov_crespi_full/log.5Jun19.bilayer-graphene.icc.4 @@ -0,0 +1,129 @@ +LAMMPS (5 Jun 2019) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:88) + using 1 OpenMP thread(s) per MPI task +# Initialization +units metal +boundary p p p +atom_style full +processors * * 1 # domain decomposition over x and y + +# System and atom definition +# we use different molecule ids for each layer of hBN +# so that inter- and intra-layer +# interactions can be specified separately + +read_data Bi_gr_AB_stack_2L_noH.data + orthogonal box = (0 0 0) to (42.6 41.8117 100) + 2 by 2 by 1 MPI processor grid + reading atoms ... + 1360 atoms + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + special bonds CPU = 0.000245051 secs + read_data CPU = 0.00257704 secs +mass 1 12.0107 # carbon mass (g/mole) | membrane +mass 2 12.0107 # carbon mass (g/mole) | adsorbate +# Separate atom groups +group layer1 molecule 1 +680 atoms in group layer1 +group layer2 molecule 2 +680 atoms in group layer2 + +######################## Potential defition ######################## +pair_style hybrid/overlay rebo kolmogorov/crespi/full 16.0 1 +#################################################################### +pair_coeff * * rebo CH.rebo C C # chemical +Reading potential file CH.rebo with DATE: 2018-7-3 +pair_coeff * * kolmogorov/crespi/full CH_taper.KC C C # long range +#################################################################### +# Neighbor update settings +neighbor 2.0 bin +neigh_modify every 1 +neigh_modify delay 0 +neigh_modify check yes + +#### Simulation settings #### +timestep 0.001 +velocity all create 300.0 12345 + +compute 0 all pair rebo +compute 1 all pair kolmogorov/crespi/full +variable REBO equal c_0 # REBO energy +variable KC equal c_1 # total interlayer energy +variable Evdw equal c_1[1] # attractive energy +variable Erep equal c_1[2] # repulsive energy + +############################ + +# Output +thermo 100 +thermo_style custom step cpu etotal pe ke v_REBO v_KC v_Erep v_Evdw temp +thermo_modify line one format float %.16f +thermo_modify flush yes norm no lost warn + +###### Run molecular dynamics ###### +fix thermostat all nve +run 1000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 18 + ghost atom cutoff = 18 + binsize = 9, bins = 5 5 12 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair rebo, perpetual + attributes: full, newton on, ghost + pair build: full/bin/ghost + stencil: full/ghost/bin/3d + bin: standard + (2) pair kolmogorov/crespi/full, perpetual, copy from (1) + attributes: full, newton on, ghost + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 9.878 | 9.878 | 9.878 Mbytes +Step CPU TotEng PotEng KinEng v_REBO v_KC v_Erep v_Evdw Temp + 0 0.0000000000000000 -10037.7640583250176860 -10090.4634194415175443 52.6993611164999933 -10057.1894932866325689 -33.2739261548851388 35.9559834317043467 -69.2299095866038954 299.9999999999999432 + 100 1.5180600649910048 -10037.5122858156355505 -10065.4637593850711710 27.9514735694348637 -10032.2132655062741833 -33.2504938787968172 25.2100699046001573 -58.4605637833912795 159.1184768311167090 + 200 3.0089348420733586 -10037.4414086674296414 -10061.6271012692577642 24.1856926018279914 -10028.9093252939601371 -32.7177759752976272 18.5366534598677504 -51.2544294351567515 137.6811336385757158 + 300 4.5315427089808509 -10037.4824653300020145 -10064.2845326005372044 26.8020672705348311 -10030.9195389405158494 -33.3649936600211205 26.3639208740115549 -59.7289145340278722 152.5752876469494197 + 400 6.0353655620710924 -10037.5105626329095685 -10064.8769084956238657 27.3663458627148124 -10031.8478821022818011 -33.0290263933414394 36.6142885774347562 -69.6433149707726074 155.7875386888504181 + 500 7.5396006110822782 -10037.5010433784900670 -10064.8363209936269413 27.3352776151361780 -10031.4417172103858320 -33.3946037832416351 26.2980262321774489 -59.6926300154146787 155.6106774503813881 + 600 9.2617433650884777 -10037.4817772372534819 -10064.1925798287848011 26.7108025915320830 -10031.4376178099319077 -32.7549620188514226 18.5745873777100208 -51.3295493965524017 152.0557480715018528 + 700 10.7484918619738892 -10037.4834430268347205 -10064.1291975032127084 26.6457544763787268 -10030.8722888097836403 -33.2569086934306739 25.2322818106757047 -58.4891905041008613 151.6854507067412499 + 800 12.2509897360578179 -10037.5047888097869873 -10064.8671187129039026 27.3623299031166667 -10031.9815058608728577 -32.8856128520297801 36.5236695083899718 -69.4092823604150908 155.7646771616151966 + 900 13.7584852169966325 -10037.5068323939758557 -10065.3998155270637653 27.8929831330881477 -10032.1734374829648004 -33.2263780440982259 27.7314849391120788 -60.9578629832060841 158.7855101588031062 + 1000 15.2755981830414385 -10037.4811494880432292 -10064.0099109142211091 26.5287614261777058 -10031.3325267421205353 -32.6773841721017888 18.9005970229946634 -51.5779811950868776 151.0194480395985295 +Loop time of 15.2757 on 4 procs for 1000 steps with 1360 atoms + +Performance: 5.656 ns/day, 4.243 hours/ns, 65.464 timesteps/s +99.9% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 13.985 | 14.446 | 14.823 | 7.9 | 94.57 +Bond | 0.00040979 | 0.00042456 | 0.00046059 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.43692 | 0.81428 | 1.2749 | 33.2 | 5.33 +Output | 0.00028016 | 0.00037143 | 0.00063561 | 0.0 | 0.00 +Modify | 0.0045586 | 0.0046468 | 0.0047903 | 0.1 | 0.03 +Other | | 0.01041 | | | 0.07 + +Nlocal: 340 ave 340 max 340 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 4628 ave 4628 max 4628 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 259250 ave 259250 max 259250 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1037000 +Ave neighs/atom = 762.5 +Ave special neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:15 diff --git a/examples/USER/misc/local_density/benzene_water/benzene_water.data b/examples/USER/misc/local_density/benzene_water/benzene_water.data new file mode 100644 index 0000000000000000000000000000000000000000..96a969670e748cd8bfd7ed5402ffe708ecf26abe --- /dev/null +++ b/examples/USER/misc/local_density/benzene_water/benzene_water.data @@ -0,0 +1,1406 @@ +LAMMPS data file for 380 CG benzene, 1000 CG water particles + + 1380 atoms + 0 bonds + 0 angles + 0 dihedrals + 0 impropers + + 2 atom types + 0 bond types + 0 angle types + 0 dihedral types + 0 improper types + +-1.2865e+01 1.2865e+01 xlo xhi +-1.2865e+01 1.2865e+01 ylo yhi +-6.4829e+01 6.4829e+01 zlo zhi + +Masses + + 1 78.1100 + 2 18.0100 + +Atoms + + 1 1 1 1.13167e+01 1.36833e+00 3.59100e+01 + 2 2 1 -2.54005e+00 -6.77848e+00 6.31800e+01 + 3 3 1 3.45833e+00 2.99833e+00 1.77200e+01 + 4 4 1 -5.29338e+00 -3.98015e+00 1.79183e+01 + 5 5 1 3.53500e+00 1.13833e+01 4.63833e+01 + 6 6 1 7.65167e+00 -6.10150e-01 6.08133e+01 + 7 7 1 -3.04172e+00 -1.08435e+01 1.49817e+01 + 8 8 1 9.06000e+00 -6.93348e+00 4.72967e+01 + 9 9 1 1.24400e+01 1.15750e+01 2.26183e+01 + 10 10 1 1.03467e+01 1.12017e+01 5.86533e+01 + 11 11 1 -4.09672e+00 1.20333e+01 2.08300e+01 + 12 12 1 -3.49338e+00 -6.45682e+00 3.52333e+00 + 13 13 1 -3.49672e+00 -7.83515e+00 1.11433e+01 + 14 14 1 3.23833e+00 1.86500e+00 -5.10695e+01 + 15 15 1 -7.12672e+00 -1.15385e+01 9.44333e+00 + 16 16 1 1.28000e+00 1.09700e+01 -1.65118e+00 + 17 17 1 1.55667e+00 5.65000e-01 3.40117e+01 + 18 18 1 1.18500e+01 7.30667e+00 1.88083e+01 + 19 19 1 -4.35005e+00 7.33833e+00 3.27417e+01 + 20 20 1 -1.12884e+01 1.08583e+01 2.75500e+00 + 21 21 1 3.66167e+00 2.29500e+00 -5.68778e+01 + 22 22 1 5.64667e+00 6.78000e+00 4.53733e+01 + 23 23 1 -9.83384e-01 1.08800e+01 5.10883e+01 + 24 24 1 -1.24467e+01 5.65500e+00 -6.30578e+01 + 25 25 1 -4.58384e-01 -5.32848e+00 1.37250e+01 + 26 26 1 -1.17084e+01 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-1.14501e+01 1.47000e+00 -6.54785e+00 + 1377 1377 2 6.75000e+00 -5.59015e+00 -4.47678e+01 + 1378 1378 2 -5.04005e+00 -1.10502e+01 -2.49178e+01 + 1379 1379 2 -1.02401e+01 -9.00150e-01 -2.25278e+01 + 1380 1380 2 4.23000e+00 -7.94015e+00 -2.07378e+01 + diff --git a/examples/USER/misc/local_density/benzene_water/benzene_water.in b/examples/USER/misc/local_density/benzene_water/benzene_water.in new file mode 100644 index 0000000000000000000000000000000000000000..01fb3f27e5d1477d9ad4bdf2fb339a53b4599a1e --- /dev/null +++ b/examples/USER/misc/local_density/benzene_water/benzene_water.in @@ -0,0 +1,62 @@ +# LAMMPS input file for 26.5% benzene mole fraction solution +# with 380 benzene and 1000 water molecules, +# using all possible local density potentials +# between benzene and water +# +# Author: Tanmoy Sanyal, Shell Group, UC Santa Barbara +# +# Refer: Sanyal and Shell, JPC-B, 2018, 122 (21), 5678-5693 + + + +# Initialize simulation box +dimension 3 +boundary p p p +units real +atom_style molecular + +# Set potential styles +pair_style hybrid/overlay table spline 500 local/density + +# Read molecule data and set initial velocities +read_data benzene_water.data +velocity all create 3.0000e+02 16611 rot yes dist gaussian + +# Assign potentials +pair_coeff 1 1 table benzene_water.pair.table PairBB +pair_coeff 1 2 table benzene_water.pair.table PairWW +pair_coeff 2 2 table benzene_water.pair.table PairBW +pair_coeff * * local/density benzene_water.localdensity.table + +# Recentering during minimization and equilibration +fix recentering all recenter 0.0 0.0 0.0 units box + +# Thermostat & time integration +timestep 2.0 +thermo 100 +thermo_style custom temp ke pe etotal ebond eangle edihed evdwl + +# Minimization +minimize 1.e-4 0.0 10000 10000 + +# Set up integration parameters +fix timeintegration all nve +fix thermostat all langevin 3.0000e+02 3.0000e+02 1.0000e+02 81890 + +# Equilibration (for realistic results, run for 5000000 steps) +reset_timestep 0 +run 5000 + +# Turn off recentering during production phase +unfix recentering + +# Setup trajectory output +dump myDump all custom 100 benzene_water.lammpstrj.gz id type x y z element +dump_modify myDump element B W +dump_modify myDump sort id + +# Production (for realistic results, run for 10000000 steps) +reset_timestep 0 +run 1000 + + diff --git a/examples/USER/misc/local_density/benzene_water/benzene_water.localdensity.table b/examples/USER/misc/local_density/benzene_water/benzene_water.localdensity.table new file mode 100644 index 0000000000000000000000000000000000000000..b0d63dbbbf7e88ffaf8dc6c72806cf7bf3532954 --- /dev/null +++ b/examples/USER/misc/local_density/benzene_water/benzene_water.localdensity.table @@ -0,0 +1,2024 @@ +# local density potentials: (B,B), (W,W), (B,W), (W,B) + +4 500 + + 6.5000000e+00 7.5000000e+00 +1 +1 + 0.0000000e+00 2.0000000e+01 4.0080160e-02 + 1.5200000e+00 + 1.5200000e+00 + 1.5200000e+00 + 1.5200000e+00 + 1.5200000e+00 + 1.5200000e+00 + 1.5200000e+00 + 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b/examples/USER/misc/local_density/benzene_water/log.04Sep19.g++.1 new file mode 100644 index 0000000000000000000000000000000000000000..928906edbda6c8cf6f05ff8ac47472e2d7bb46d5 --- /dev/null +++ b/examples/USER/misc/local_density/benzene_water/log.04Sep19.g++.1 @@ -0,0 +1,267 @@ +LAMMPS (7 Aug 2019) +# LAMMPS input file for 26.5% benzene mole fraction solution +# with 380 benzene and 1000 water molecules, +# using all possible local density potentials +# between benzene and water +# +# Author: Tanmoy Sanyal, Shell Group, UC Santa Barbara +# +# Refer: Sanyal and Shell, JPC-B, 2018, 122 (21), 5678-5693 + + + +# Initialize simulation box +dimension 3 +boundary p p p +units real +atom_style molecular + +# Set potential styles +pair_style hybrid/overlay table spline 500 local/density + +# Read molecule data and set initial velocities +read_data benzene_water.data + orthogonal box = (-12.865 -12.865 -64.829) to (12.865 12.865 64.829) + 1 by 1 by 8 MPI processor grid + reading atoms ... + 1380 atoms + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + special bonds CPU = 0.000566959 secs + read_data CPU = 0.00661397 secs +velocity all create 3.0000e+02 16611 rot yes dist gaussian + +# Assign potentials +pair_coeff 1 1 table benzene_water.pair.table PairBB +WARNING: 33 of 500 force values in table are inconsistent with -dE/dr. + Should only be flagged at inflection points (../pair_table.cpp:483) +WARNING: 150 of 500 distance values in table with relative error + over 1e-06 to re-computed values (../pair_table.cpp:492) +pair_coeff 1 2 table benzene_water.pair.table PairWW +WARNING: 61 of 500 force values in table are inconsistent with -dE/dr. + Should only be flagged at inflection points (../pair_table.cpp:483) +WARNING: 90 of 500 distance values in table with relative error + over 1e-06 to re-computed values (../pair_table.cpp:492) +pair_coeff 2 2 table benzene_water.pair.table PairBW +WARNING: 108 of 500 force values in table are inconsistent with -dE/dr. + Should only be flagged at inflection points (../pair_table.cpp:483) +WARNING: 135 of 500 distance values in table with relative error + over 1e-06 to re-computed values (../pair_table.cpp:492) +pair_coeff * * local/density benzene_water.localdensity.table + +# Recentering during minimization and equilibration +fix recentering all recenter 0.0 0.0 0.0 units box + +# Thermostat & time integration +timestep 2.0 +thermo 100 +thermo_style custom temp ke pe etotal ebond eangle edihed evdwl + +# Minimization +minimize 1.e-4 0.0 10000 10000 +WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 15.25 + ghost atom cutoff = 15.25 + binsize = 7.625, bins = 4 4 18 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair table, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard + (2) pair local/density, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 8.061 | 8.32 | 8.674 Mbytes +Temp KinEng PotEng TotEng E_bond E_angle E_dihed E_vdwl + 300 1233.1611 4162.3053 5395.4665 0 0 0 4162.3053 + 300 1233.1611 2275.526 3508.6871 0 0 0 2275.526 +Loop time of 0.352822 on 8 procs for 40 steps with 1380 atoms + +71.3% CPU use with 8 MPI tasks x no OpenMP threads + +Minimization stats: + Stopping criterion = linesearch alpha is zero + Energy initial, next-to-last, final = + 4162.30533361 2208.86525108 2275.52597861 + Force two-norm initial, final = 259.364 69.3915 + Force max component initial, final = 22.2077 8.31436 + Final line search alpha, max atom move = 2.90022e-12 2.41135e-11 + Iterations, force evaluations = 40 110 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.053192 | 0.23903 | 0.32779 | 17.2 | 67.75 +Bond | 9.0599e-06 | 1.6302e-05 | 2.5272e-05 | 0.0 | 0.00 +Neigh | 0.00044513 | 0.0023614 | 0.0063851 | 5.1 | 0.67 +Comm | 0.015469 | 0.090432 | 0.20295 | 20.0 | 25.63 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.02098 | | | 5.95 + +Nlocal: 172.5 ave 348 max 72 min +Histogram: 5 0 0 0 0 0 0 0 1 2 +Nghost: 2193.62 ave 4352 max 932 min +Histogram: 3 0 0 2 0 0 2 0 0 1 +Neighs: 9700.5 ave 20535 max 3685 min +Histogram: 5 0 0 0 0 0 0 1 0 2 + +Total # of neighbors = 77604 +Ave neighs/atom = 56.2348 +Ave special neighs/atom = 0 +Neighbor list builds = 2 +Dangerous builds = 0 + +# Set up integration parameters +fix timeintegration all nve +fix thermostat all langevin 3.0000e+02 3.0000e+02 1.0000e+02 81890 + +# Equilibration (for realistic results, run for 5000000 steps) +reset_timestep 0 +run 5000 +WARNING: Fix recenter should come after all other integration fixes (../fix_recenter.cpp:131) +Per MPI rank memory allocation (min/avg/max) = 6.936 | 7.195 | 7.552 Mbytes +Temp KinEng PotEng TotEng E_bond E_angle E_dihed E_vdwl + 300 1233.1611 2866.9109 4100.0721 0 0 0 2866.9109 + 273.33541 1123.5553 3983.2007 5106.756 0 0 0 3983.2007 + 293.68078 1207.1857 3319.6601 4526.8458 0 0 0 3319.6601 + 314.21462 1291.5908 3389.2178 4680.8086 0 0 0 3389.2178 + 323.77563 1330.8917 3332.9828 4663.8745 0 0 0 3332.9828 + 302.5902 1243.8082 3461.7692 4705.5774 0 0 0 3461.7692 + 295.39324 1214.2249 3411.5727 4625.7976 0 0 0 3411.5727 + 320.52341 1317.5234 3453.1931 4770.7164 0 0 0 3453.1931 + 312.00777 1282.5195 3403.3443 4685.8638 0 0 0 3403.3443 + 307.96774 1265.9128 3429.7809 4695.6937 0 0 0 3429.7809 + 294.75922 1211.6187 3388.8404 4600.4591 0 0 0 3388.8404 + 311.24567 1279.3869 3514.9603 4794.3472 0 0 0 3514.9603 + 306.6152 1260.3531 3447.2011 4707.5542 0 0 0 3447.2011 + 305.23306 1254.6718 3375.5092 4630.181 0 0 0 3375.5092 + 321.62889 1322.0675 3460.2581 4782.3256 0 0 0 3460.2581 + 316.37725 1300.4804 3437.0312 4737.5116 0 0 0 3437.0312 + 322.90522 1327.3139 3389.1262 4716.44 0 0 0 3389.1262 + 307.57893 1264.3146 3359.8491 4624.1637 0 0 0 3359.8491 + 302.22607 1242.3115 3406.1711 4648.4826 0 0 0 3406.1711 + 302.73997 1244.4239 3220.2582 4464.6821 0 0 0 3220.2582 + 303.66194 1248.2137 3318.4629 4566.6765 0 0 0 3318.4629 + 308.73862 1269.0815 3369.5894 4638.671 0 0 0 3369.5894 + 315.60294 1297.2976 3411.2405 4708.5381 0 0 0 3411.2405 + 310.0113 1274.3129 3360.1054 4634.4183 0 0 0 3360.1054 + 302.36229 1242.8714 3326.9845 4569.8559 0 0 0 3326.9845 + 317.78659 1306.2735 3355.4976 4661.7711 0 0 0 3355.4976 + 302.50479 1243.4571 3317.6846 4561.1417 0 0 0 3317.6846 + 304.29249 1250.8056 3423.5068 4674.3124 0 0 0 3423.5068 + 305.99948 1257.8222 3432.9395 4690.7617 0 0 0 3432.9395 + 309.93363 1273.9937 3393.657 4667.6506 0 0 0 3393.657 + 316.14884 1299.5415 3463.0636 4762.6051 0 0 0 3463.0636 + 300.38817 1234.7567 3309.2495 4544.0062 0 0 0 3309.2495 + 311.05735 1278.6128 3304.4418 4583.0546 0 0 0 3304.4418 + 311.11872 1278.865 3291.1891 4570.0542 0 0 0 3291.1891 + 315.74338 1297.8749 3341.3063 4639.1812 0 0 0 3341.3063 + 297.5658 1223.1552 3316.3862 4539.5414 0 0 0 3316.3862 + 311.79033 1281.6257 3357.4556 4639.0813 0 0 0 3357.4556 + 310.93666 1278.1167 3414.7694 4692.8861 0 0 0 3414.7694 + 307.37298 1263.468 3337.3889 4600.8569 0 0 0 3337.3889 + 298.84185 1228.4005 3329.6173 4558.0178 0 0 0 3329.6173 + 310.54684 1276.5143 3351.0852 4627.5995 0 0 0 3351.0852 + 300.0871 1233.5191 3302.2315 4535.7506 0 0 0 3302.2315 + 304.69078 1252.4427 3324.2508 4576.6935 0 0 0 3324.2508 + 313.50714 1288.6827 3330.4088 4619.0915 0 0 0 3330.4088 + 329.80018 1355.6559 3301.86 4657.5159 0 0 0 3301.86 + 304.57609 1251.9713 3365.2938 4617.2652 0 0 0 3365.2938 + 308.73584 1269.0701 3344.4155 4613.4856 0 0 0 3344.4155 + 306.90951 1261.5629 3304.4698 4566.0327 0 0 0 3304.4698 + 308.85761 1269.5707 3392.1511 4661.7218 0 0 0 3392.1511 + 302.78788 1244.6208 3317.0849 4561.7057 0 0 0 3317.0849 + 321.68092 1322.2813 3321.5755 4643.8568 0 0 0 3321.5755 +Loop time of 16.3061 on 8 procs for 5000 steps with 1380 atoms + +Performance: 52.986 ns/day, 0.453 hours/ns, 306.634 timesteps/s +69.6% CPU use with 8 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 2.1872 | 10.542 | 14.607 | 116.7 | 64.65 +Bond | 0.00044084 | 0.00069669 | 0.00095081 | 0.0 | 0.00 +Neigh | 0.026948 | 0.15225 | 0.44344 | 42.0 | 0.93 +Comm | 0.63452 | 4.2953 | 9.49 | 133.9 | 26.34 +Output | 0.0016391 | 0.012378 | 0.050919 | 13.9 | 0.08 +Modify | 0.45894 | 1.2107 | 4.4629 | 116.4 | 7.42 +Other | | 0.09292 | | | 0.57 + +Nlocal: 172.5 ave 380 max 70 min +Histogram: 5 0 0 0 0 0 0 1 1 1 +Nghost: 2213 ave 4440 max 903 min +Histogram: 3 0 0 2 0 0 2 0 0 1 +Neighs: 10042.5 ave 24051 max 3500 min +Histogram: 5 0 0 0 0 0 0 1 1 1 + +Total # of neighbors = 80340 +Ave neighs/atom = 58.2174 +Ave special neighs/atom = 0 +Neighbor list builds = 123 +Dangerous builds = 1 + +# Turn off recentering during production phase +unfix recentering + +# Setup trajectory output +dump myDump all custom 100 benzene_water.lammpstrj.gz id type x y z element +dump_modify myDump element B W +dump_modify myDump sort id + +# Production (for realistic results, run for 10000000 steps) +reset_timestep 0 +run 1000 +Per MPI rank memory allocation (min/avg/max) = 8.232 | 8.492 | 8.851 Mbytes +Temp KinEng PotEng TotEng E_bond E_angle E_dihed E_vdwl + 321.68092 1322.2813 3784.0834 5106.3647 0 0 0 3784.0834 + 310.59763 1276.7231 3318.3283 4595.0513 0 0 0 3318.3283 + 303.39445 1247.1141 3324.1191 4571.2332 0 0 0 3324.1191 + 311.37275 1279.9092 3305.0901 4584.9993 0 0 0 3305.0901 + 311.29071 1279.572 3248.216 4527.788 0 0 0 3248.216 + 314.53456 1292.906 3283.4563 4576.3623 0 0 0 3283.4563 + 316.52595 1301.0916 3258.9171 4560.0087 0 0 0 3258.9171 + 318.92447 1310.9509 3235.6256 4546.5765 0 0 0 3235.6256 + 311.79212 1281.6331 3308.099 4589.7321 0 0 0 3308.099 + 305.52477 1255.8709 3267.6907 4523.5616 0 0 0 3267.6907 + 301.07457 1237.5782 3206.3997 4443.9779 0 0 0 3206.3997 +Loop time of 4.44139 on 8 procs for 1000 steps with 1380 atoms + +Performance: 38.907 ns/day, 0.617 hours/ns, 225.155 timesteps/s +60.8% CPU use with 8 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.656 | 2.5078 | 3.5775 | 57.7 | 56.46 +Bond | 0.00013375 | 0.0001854 | 0.0002377 | 0.0 | 0.00 +Neigh | 0.0048757 | 0.029188 | 0.090432 | 18.9 | 0.66 +Comm | 0.51836 | 1.4427 | 2.6285 | 56.9 | 32.48 +Output | 0.083084 | 0.089199 | 0.10333 | 2.3 | 2.01 +Modify | 0.0087376 | 0.019705 | 0.038437 | 8.4 | 0.44 +Other | | 0.3526 | | | 7.94 + +Nlocal: 172.5 ave 388 max 69 min +Histogram: 5 0 0 0 0 0 0 2 0 1 +Nghost: 2207.88 ave 4429 max 896 min +Histogram: 3 0 0 2 0 0 2 0 0 1 +Neighs: 10094.1 ave 24847 max 3403 min +Histogram: 5 0 0 0 0 0 1 1 0 1 + +Total # of neighbors = 80753 +Ave neighs/atom = 58.5167 +Ave special neighs/atom = 0 +Neighbor list builds = 23 +Dangerous builds = 0 + + +Total wall time: 0:00:21 diff --git a/examples/USER/misc/local_density/methanol_implicit_water/log.04Sep19.g++.1 b/examples/USER/misc/local_density/methanol_implicit_water/log.04Sep19.g++.1 new file mode 100644 index 0000000000000000000000000000000000000000..618e9949469be29e8d3ecadc5c32273f6e9e4356 --- /dev/null +++ b/examples/USER/misc/local_density/methanol_implicit_water/log.04Sep19.g++.1 @@ -0,0 +1,226 @@ +LAMMPS (7 Aug 2019) +# LAMMPS input file for 50.0% methanol mole fraction solution +# with 2500 methanol molecules in implicit water. +# +# +# Author: David Rosenberger, van der Vegt Group, TU Darmstadt +# +# Refer: Rosenberger, Sanyal, Shell, van der Vegt, J. Chem. Theory Comput. 15, 2881-2895 (2019) + + +# Initialize simulation box +dimension 3 +boundary p p p +units real +atom_style molecular + +# Set potential styles +pair_style hybrid/overlay table spline 500 local/density + +# Read molecule data and set initial velocities +read_data methanol_implicit_water.data + orthogonal box = (-31.123 -31.123 -31.123) to (31.123 31.123 31.123) + 2 by 2 by 2 MPI processor grid + reading atoms ... + 2500 atoms + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + special bonds CPU = 0.00063014 secs + read_data CPU = 0.00599909 secs +velocity all create 3.0000e+02 12142 rot yes dist gaussian + +# Assign potentials +pair_coeff 1 1 table methanol_implicit_water.pair.table PairMM +WARNING: 93 of 500 force values in table are inconsistent with -dE/dr. + Should only be flagged at inflection points (../pair_table.cpp:483) +WARNING: 254 of 500 distance values in table with relative error + over 1e-06 to re-computed values (../pair_table.cpp:492) +pair_coeff * * local/density methanol_implicit_water.localdensity.table + + + + +#Recentering during minimization and equilibration +fix recentering all recenter 0.0 0.0 0.0 units box + +#Thermostat & time integration +timestep 1.0 +thermo 100 +thermo_style custom etotal ke pe temp evdwl + +#minimization +minimize 1.e-4 0.0 1000 1000 +WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 17 + ghost atom cutoff = 17 + binsize = 8.5, bins = 8 8 8 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair table, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard + (2) pair local/density, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 7.411 | 7.411 | 7.412 Mbytes +TotEng KinEng PotEng Temp E_vdwl + 1470.3564 2234.7133 -764.35689 300 -764.35689 + 46.496766 2234.7133 -2188.2165 300 -2188.2165 + 7.9030246 2234.7133 -2226.8103 300 -2226.8103 +Loop time of 0.463996 on 8 procs for 121 steps with 2500 atoms + +91.4% CPU use with 8 MPI tasks x no OpenMP threads + +Minimization stats: + Stopping criterion = linesearch alpha is zero + Energy initial, next-to-last, final = + -764.356892369 -2227.85589084 -2226.81026984 + Force two-norm initial, final = 134.911 3.83896 + Force max component initial, final = 14.1117 1.07422 + Final line search alpha, max atom move = 5.06747e-10 5.44356e-10 + Iterations, force evaluations = 121 154 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.41442 | 0.41976 | 0.42434 | 0.5 | 90.47 +Bond | 1.1683e-05 | 2.0713e-05 | 3.5048e-05 | 0.0 | 0.00 +Neigh | 0.0084722 | 0.0090862 | 0.010038 | 0.5 | 1.96 +Comm | 0.022712 | 0.028157 | 0.034072 | 1.9 | 6.07 +Output | 3.1948e-05 | 3.6925e-05 | 6.6996e-05 | 0.0 | 0.01 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.006937 | | | 1.50 + +Nlocal: 312.5 ave 333 max 299 min +Histogram: 2 2 0 0 1 0 2 0 0 1 +Nghost: 2546 ave 2580 max 2517 min +Histogram: 1 1 0 3 0 1 0 0 0 2 +Neighs: 33215.4 ave 37251 max 29183 min +Histogram: 1 0 0 1 2 2 0 1 0 1 + +Total # of neighbors = 265723 +Ave neighs/atom = 106.289 +Ave special neighs/atom = 0 +Neighbor list builds = 6 +Dangerous builds = 0 + +#set up integration parameters +fix timeintegration all nve +fix thermostat all langevin 3.0000e+02 3.0000e+02 1.0000e+02 59915 + +#Equilibration (for realistic results, run for 2000000 steps) +reset_timestep 0 +thermo 200 +thermo_style custom etotal ke pe temp evdwl + +#run equilibration +run 2000 +WARNING: Fix recenter should come after all other integration fixes (../fix_recenter.cpp:131) +Per MPI rank memory allocation (min/avg/max) = 6.286 | 6.286 | 6.287 Mbytes +TotEng KinEng PotEng Temp E_vdwl + 177.26822 2234.7133 -2057.4451 300 -2057.4451 + 736.24287 2151.2608 -1415.0179 288.79688 -1415.0179 + 963.07617 2090.6433 -1127.5671 280.65926 -1127.5671 + 1148.9049 2173.1327 -1024.2279 291.73309 -1024.2279 + 1303.6409 2279.8586 -976.21767 306.06055 -976.21767 + 1355.42 2281.0383 -925.61826 306.21892 -925.61826 + 1394.5206 2276.2093 -881.68863 305.57064 -881.68863 + 1346.9764 2215.2973 -868.32091 297.3935 -868.32091 + 1381.3654 2248.8061 -867.44063 301.89189 -867.44063 + 1315.8059 2189.3193 -873.51332 293.90606 -873.51332 + 1314.4456 2209.7431 -895.29752 296.64787 -895.29752 +Loop time of 6.38989 on 8 procs for 2000 steps with 2500 atoms + +Performance: 27.043 ns/day, 0.887 hours/ns, 312.994 timesteps/s +80.5% CPU use with 8 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 5.2693 | 5.3572 | 5.457 | 2.1 | 83.84 +Bond | 0.00028825 | 0.00033835 | 0.00039148 | 0.0 | 0.01 +Neigh | 0.0296 | 0.032337 | 0.035071 | 0.9 | 0.51 +Comm | 0.64679 | 0.73397 | 0.80847 | 5.2 | 11.49 +Output | 0.00033498 | 0.00051582 | 0.0015228 | 0.0 | 0.01 +Modify | 0.16395 | 0.18919 | 0.21056 | 3.9 | 2.96 +Other | | 0.07636 | | | 1.19 + +Nlocal: 312.5 ave 337 max 295 min +Histogram: 2 2 0 1 0 0 0 1 1 1 +Nghost: 2551.62 ave 2582 max 2525 min +Histogram: 2 1 0 0 1 1 1 0 1 1 +Neighs: 33241.8 ave 37659 max 29705 min +Histogram: 2 0 0 2 2 0 0 0 1 1 + +Total # of neighbors = 265934 +Ave neighs/atom = 106.374 +Ave special neighs/atom = 0 +Neighbor list builds = 21 +Dangerous builds = 0 + +#turn off recentering during production run +unfix recentering + + +#setup trajectory output +dump myDump all custom 100 methanol_implicit_water.lammpstrj.gz id type x y z element +dump_modify myDump element M +dump_modify myDump sort id + +#run production (for realistic results, run for 10000000 steps) +reset_timestep 0 +thermo 1000 +thermo_style custom etotal ke pe temp evdwl +run 10000 +Per MPI rank memory allocation (min/avg/max) = 7.588 | 7.589 | 7.589 Mbytes +TotEng KinEng PotEng Temp E_vdwl + 1442.5428 2209.7431 -767.20027 296.64787 -767.20027 + 1391.8624 2262.6889 -870.82656 303.7556 -870.82656 + 1375.914 2244.6176 -868.7036 301.3296 -868.7036 + 1345.9064 2227.2324 -881.32599 298.99573 -881.32599 + 1379.2334 2278.1156 -898.88222 305.82657 -898.88222 + 1389.7928 2255.8062 -866.01341 302.83163 -866.01341 + 1380.4549 2258.2108 -877.75582 303.15443 -877.75582 + 1380.8489 2256.9432 -876.09428 302.98426 -876.09428 + 1326.5151 2225.7408 -899.22577 298.79549 -899.22577 + 1376.6025 2253.0128 -876.41028 302.45662 -876.41028 + 1331.0008 2218.1033 -887.10258 297.77019 -887.10258 +Loop time of 25.4591 on 8 procs for 10000 steps with 2500 atoms + +Performance: 33.937 ns/day, 0.707 hours/ns, 392.787 timesteps/s +89.3% CPU use with 8 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 21.635 | 21.916 | 22.237 | 3.9 | 86.08 +Bond | 0.0011308 | 0.0013149 | 0.0016932 | 0.5 | 0.01 +Neigh | 0.14593 | 0.15675 | 0.16667 | 1.9 | 0.62 +Comm | 1.3789 | 1.7502 | 1.9558 | 13.7 | 6.87 +Output | 0.34664 | 0.82927 | 1.2013 | 32.8 | 3.26 +Modify | 0.24904 | 0.25842 | 0.26907 | 1.2 | 1.02 +Other | | 0.5475 | | | 2.15 + +Nlocal: 312.5 ave 327 max 298 min +Histogram: 2 0 0 1 1 0 1 1 1 1 +Nghost: 2575 ave 2601 max 2559 min +Histogram: 2 0 3 1 0 0 0 0 1 1 +Neighs: 33223.2 ave 35920 max 30303 min +Histogram: 1 1 1 1 0 1 0 0 0 3 + +Total # of neighbors = 265786 +Ave neighs/atom = 106.314 +Ave special neighs/atom = 0 +Neighbor list builds = 103 +Dangerous builds = 0 + + +Total wall time: 0:00:32 diff --git a/examples/USER/misc/local_density/methanol_implicit_water/methanol_implicit_water.data b/examples/USER/misc/local_density/methanol_implicit_water/methanol_implicit_water.data new file mode 100644 index 0000000000000000000000000000000000000000..1dd9eccc7c61616e493a6650673bbe8e592ac75d --- /dev/null +++ b/examples/USER/misc/local_density/methanol_implicit_water/methanol_implicit_water.data @@ -0,0 +1,2525 @@ +LAMMPS Description + + 2500 atoms + 0 bonds + 0 angles + 0 dihedrals + 0 impropers + + 1 atom types + 0 bond types + 0 angle types + 0 dihedral types + 0 improper types + +-3.1123e+01 3.1123e+01 xlo xhi +-3.1123e+01 3.1123e+01 ylo yhi +-3.1123e+01 3.1123e+01 zlo zhi + +Masses + + 1 32.0000 + +Atoms + + 1 1 1 -1.20055e+01 1.00800e+01 5.26000e+00 + 2 2 1 -5.60545e+00 2.34700e+01 3.10400e+01 + 3 3 1 1.33900e+01 1.50700e+01 -1.56654e+01 + 4 4 1 -3.57545e+00 -1.71754e+01 -7.17545e+00 + 5 5 1 1.09000e+01 1.67100e+01 -2.57554e+01 + 6 6 1 1.96400e+01 -6.07545e+00 -2.72454e+01 + 7 7 1 -7.56545e+00 -1.92354e+01 -2.37154e+01 + 8 8 1 -5.72545e+00 -2.45654e+01 -2.34154e+01 + 9 9 1 -1.71655e+01 2.46700e+01 1.76300e+01 + 10 10 1 8.06000e+00 4.73000e+00 -7.34545e+00 + 11 11 1 2.32300e+01 -2.01054e+01 1.78600e+01 + 12 12 1 -2.05955e+01 1.44500e+01 -6.35545e+00 + 13 13 1 1.80700e+01 2.19800e+01 -4.22545e+00 + 14 14 1 -1.26355e+01 -2.92545e+00 -2.09154e+01 + 15 15 1 -2.05255e+01 -2.12254e+01 -2.21454e+01 + 16 16 1 6.69000e+00 2.60700e+01 1.22700e+01 + 17 17 1 1.08600e+01 -2.00054e+01 -2.82854e+01 + 18 18 1 -1.89255e+01 3.30000e-01 1.15200e+01 + 19 19 1 1.85400e+01 1.31900e+01 -7.98545e+00 + 20 20 1 -1.49055e+01 1.45900e+01 -2.19354e+01 + 21 21 1 1.91400e+01 -2.43054e+01 -2.54454e+01 + 22 22 1 1.04200e+01 -2.94954e+01 -2.95654e+01 + 23 23 1 -7.37545e+00 2.08500e+01 2.58700e+01 + 24 24 1 1.25600e+01 2.80000e-01 -1.38054e+01 + 25 25 1 -2.11055e+01 1.01500e+01 3.10000e+01 + 26 26 1 2.78800e+01 -1.10254e+01 1.86300e+01 + 27 27 1 2.17000e+00 -3.01454e+01 1.67700e+01 + 28 28 1 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b/examples/USER/misc/local_density/methanol_implicit_water/methanol_implicit_water.in @@ -0,0 +1,68 @@ +# LAMMPS input file for 50.0% methanol mole fraction solution +# with 2500 methanol molecules in implicit water. +# +# +# Author: David Rosenberger, van der Vegt Group, TU Darmstadt +# +# Refer: Rosenberger, Sanyal, Shell, van der Vegt, J. Chem. Theory Comput. 15, 2881-2895 (2019) + + +# Initialize simulation box +dimension 3 +boundary p p p +units real +atom_style molecular + +# Set potential styles +pair_style hybrid/overlay table spline 500 local/density + +# Read molecule data and set initial velocities +read_data methanol_implicit_water.data +velocity all create 3.0000e+02 12142 rot yes dist gaussian + +# Assign potentials +pair_coeff 1 1 table methanol_implicit_water.pair.table PairMM +pair_coeff * * local/density methanol_implicit_water.localdensity.table + + + + +#Recentering during minimization and equilibration +fix recentering all recenter 0.0 0.0 0.0 units box + +#Thermostat & time integration +timestep 1.0 +thermo 100 +thermo_style custom etotal ke pe temp evdwl + +#minimization +minimize 1.e-4 0.0 1000 1000 + +#set up integration parameters +fix timeintegration all nve +fix thermostat all langevin 3.0000e+02 3.0000e+02 1.0000e+02 59915 + +#Equilibration (for realistic results, run for 2000000 steps) +reset_timestep 0 +thermo 200 +thermo_style custom etotal ke pe temp evdwl + +#run equilibration +run 2000 + +#turn off recentering during production run +unfix recentering + + +#setup trajectory output +dump myDump all custom 100 methanol_implicit_water.lammpstrj.gz id type x y z element +dump_modify myDump element M +dump_modify myDump sort id + +#run production (for realistic results, run for 10000000 steps) +reset_timestep 0 +thermo 1000 +thermo_style custom etotal ke pe temp evdwl +run 10000 + + diff --git a/examples/USER/misc/local_density/methanol_implicit_water/methanol_implicit_water.localdensity.table b/examples/USER/misc/local_density/methanol_implicit_water/methanol_implicit_water.localdensity.table new file mode 100644 index 0000000000000000000000000000000000000000..b9b4a082bc5766686ba0df7802f3f6772d0a9173 --- /dev/null +++ b/examples/USER/misc/local_density/methanol_implicit_water/methanol_implicit_water.localdensity.table @@ -0,0 +1,509 @@ +#LOCAL DENSITY POTENTIALS + +1 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momentum as +# thermo vars - they should be identical + +# 3D LJ Poiseuille flow simulation +dimension 3 +boundary p p p + +atom_style atomic +neighbor 0.3 bin +neigh_modify delay 5 + +# create geometry +lattice hcp 0.5 +region box block 0 20 0 10 0 10 +create_box 3 box +create_atoms 1 box + +mass 1 1.0 +mass 2 1.0 +mass 3 1.0 + +# LJ potentials +pair_style lj/cut 1.0 +pair_coeff * * 1.0 1.0 1.0 + +# define groups +region 1 block INF INF INF 1.0 INF INF +group lower region 1 +region 2 block INF INF 9.0 INF INF INF +group upper region 2 +group boundary union lower upper +group liquid subtract all boundary + +set group lower type 2 +set group upper type 3 + +# temperature settings +compute mobile liquid temp +velocity liquid create 1.0 100 temp mobile +fix 1 all nve +fix 2 liquid temp/rescale 200 1.0 2.0 0.02 1.0 +fix_modify 2 temp mobile + +velocity boundary set 0.0 0.0 0.0 +fix 4 lower setforce 0.0 0.0 0.0 +fix 5 upper setforce 0.0 0.0 0.0 +fix 6 liquid addforce 0.1 0.0 0.0 + +# Compute total momentum +compute mom liquid momentum + +# Comparison (momentum variables + compute reduce) +variable mx atom mass*vx +variable my atom mass*vy +variable mz atom mass*vz +compute mom_red liquid reduce sum v_mx v_my v_mz + +# Run +timestep 0.003 +thermo 1000 +thermo_style custom step c_mom_red[*] c_mom[*] + +run 100000 diff --git a/examples/gjf/README.md b/examples/gjf/README.md new file mode 100644 index 0000000000000000000000000000000000000000..e6886cb2dd03be5aa3f28a506a3ee7e91aca1a1e --- /dev/null +++ b/examples/gjf/README.md @@ -0,0 +1,13 @@ +# LAMMPS GJF-2GJ THERMOSTAT EXAMPLE + +## GJF-2GJ THERMOSTAT + +This directory contains the ingredients to run an NVT simulation using the GJF-2GJ thermostat. + +Example: +``` +NP=4 #number of processors +mpirun -np $NP lmp_mpi -in.gjf.vhalf +``` + +## Required LAMMPS packages: MOLECULE package diff --git a/examples/gjf/argon.lmp b/examples/gjf/argon.lmp new file mode 100644 index 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32.1460000 21.4310000 + 863 863 1 0.0000000 26.7880000 32.1460000 26.7880000 + 864 864 1 0.0000000 26.7880000 32.1460000 32.1460000 + diff --git a/examples/gjf/ff-argon.lmp b/examples/gjf/ff-argon.lmp new file mode 100644 index 0000000000000000000000000000000000000000..b6f7bc931a5cbfe17b426cfcb3ad99cee6902b50 --- /dev/null +++ b/examples/gjf/ff-argon.lmp @@ -0,0 +1,20 @@ +############################# +#Atoms types - mass - charge# +############################# +#@ 1 atom types #!THIS LINE IS NECESSARY DON'T SPEND HOURS FINDING THAT OUT!# + +variable Ar equal 1 + +############# +#Atom Masses# +############# + +mass ${Ar} 39.903 + +########################### +#Pair Potentials - Tersoff# +########################### + +pair_style lj/cubic +pair_coeff * * 0.0102701 3.42 + diff --git a/examples/gjf/in.gjf.vfull b/examples/gjf/in.gjf.vfull new file mode 100644 index 0000000000000000000000000000000000000000..19420e22caabba50ddce66ac90d1ab925ffb2a94 --- /dev/null +++ b/examples/gjf/in.gjf.vfull @@ -0,0 +1,23 @@ +# GJF-2GJ thermostat + +units metal +atom_style full + +boundary p p p +read_data argon.lmp + +include ff-argon.lmp + +velocity all create 10 2357 mom yes dist gaussian + +neighbor 1 bin + +timestep 0.1 + +fix nve all nve +fix lang all langevin 10 10 1 26488 gjf vfull + +thermo 200 +run 50000 + + diff --git a/examples/gjf/in.gjf.vhalf b/examples/gjf/in.gjf.vhalf new file mode 100644 index 0000000000000000000000000000000000000000..74e20895959aff641a2b69bf4d24e6ceec142976 --- /dev/null +++ b/examples/gjf/in.gjf.vhalf @@ -0,0 +1,23 @@ +# GJF-2GJ thermostat + +units metal +atom_style full + +boundary p p p +read_data argon.lmp + +include ff-argon.lmp + +velocity all create 10 2357 mom yes dist gaussian + +neighbor 1 bin + +timestep 0.1 + +fix nve all nve +fix lang all langevin 10 10 1 26488 gjf vhalf + +thermo 200 +run 50000 + + diff --git a/examples/kim/.gitignore b/examples/kim/.gitignore new file mode 100644 index 0000000000000000000000000000000000000000..63421e4217501ea4fb4464ac6a5b9795f82070e0 --- /dev/null +++ b/examples/kim/.gitignore @@ -0,0 +1 @@ +/kim.log diff --git a/examples/kim/in.kim.lj.newton-on b/examples/kim/in.kim-ex.melt similarity index 79% rename from examples/kim/in.kim.lj.newton-on rename to examples/kim/in.kim-ex.melt index 3a95f1dbb018b40b1fe667976f6109fcad02a7aa..5cc3dbc61bbace34e07c3b51f56323278cfdc9a6 100644 --- a/examples/kim/in.kim.lj.newton-on +++ b/examples/kim/in.kim-ex.melt @@ -14,20 +14,14 @@ variable xx equal 20*$x variable yy equal 20*$y variable zz equal 20*$z -units metal -atom_style atomic -newton on +kim_init LennardJones_Ar real lattice fcc 4.4300 region box block 0 ${xx} 0 ${yy} 0 ${zz} create_box 1 box create_atoms 1 box -#pair_style lj/cut 8.1500 -#pair_coeff 1 1 0.0104 3.4000 - -pair_style kim LennardJones_Ar -pair_coeff * * Ar +kim_interactions Ar mass 1 39.95 velocity all create 200.0 232345 loop geom diff --git a/examples/kim/in.kim-pm-query.melt b/examples/kim/in.kim-pm-query.melt new file mode 100644 index 0000000000000000000000000000000000000000..fa04d9043664d6722f11fde83f0ff085f4332eed --- /dev/null +++ b/examples/kim/in.kim-pm-query.melt @@ -0,0 +1,46 @@ +# 3d Lennard-Jones melt +# +# This example requires that the KIM Portable Model (PM) +# SW_StillingerWeber_1985_Si__MO_405512056662_005 +# is installed. This can be done with the command +# kim-api-collections-management install user SW_StillingerWeber_1985_Si__MO_405512056662_005 +# If this command does not work, you may need to setup your PATH to find the utility. +# If you installed the kim-api using the LAMMPS CMake build, you can do the following +# (where the current working directory is assumed to be the LAMMPS build directory) +# source ./kim_build-prefix/bin/kim-api-activate +# If you installed the kim-api using the LAMMPS Make build, you can do the following +# (where the current working directory is assumed to be the LAMMPS src directory) +# source ../lib/kim/installed-kim-api-X.Y.Z/bin/kim-api-activate +# (where you should relplace X.Y.Z with the appropriate kim-api version number). +# +# Or, see https://openkim.org/doc/obtaining-models for alternative options. +# + +variable x index 1 +variable y index 1 +variable z index 1 + +variable xx equal 20*$x +variable yy equal 20*$y +variable zz equal 20*$z + +kim_init SW_StillingerWeber_1985_Si__MO_405512056662_005 real +kim_query a0 get_lattice_constant_cubic crystal=["fcc"] species=["Si"] units=["angstrom"] + +lattice fcc ${a0} +region box block 0 ${xx} 0 ${yy} 0 ${zz} +create_box 1 box +create_atoms 1 box + +kim_interactions Si + +mass 1 39.95 +velocity all create 200.0 232345 loop geom + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +fix 1 all nve +#fix 1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0 + +run 100 diff --git a/examples/kim/in.kim-pm.melt b/examples/kim/in.kim-pm.melt new file mode 100644 index 0000000000000000000000000000000000000000..9959a66793e1517d74c379ae8b262538614bfb49 --- /dev/null +++ b/examples/kim/in.kim-pm.melt @@ -0,0 +1,45 @@ +# 3d Lennard-Jones melt +# +# This example requires that the KIM Portable Model (PM) +# SW_StillingerWeber_1985_Si__MO_405512056662_005 +# is installed. This can be done with the command +# kim-api-collections-management install user SW_StillingerWeber_1985_Si__MO_405512056662_005 +# If this command does not work, you may need to setup your PATH to find the utility. +# If you installed the kim-api using the LAMMPS CMake build, you can do the following +# (where the current working directory is assumed to be the LAMMPS build directory) +# source ./kim_build-prefix/bin/kim-api-activate +# If you installed the kim-api using the LAMMPS Make build, you can do the following +# (where the current working directory is assumed to be the LAMMPS src directory) +# source ../lib/kim/installed-kim-api-X.Y.Z/bin/kim-api-activate +# (where you should relplace X.Y.Z with the appropriate kim-api version number). +# +# Or, see https://openkim.org/doc/obtaining-models for alternative options. +# + +variable x index 1 +variable y index 1 +variable z index 1 + +variable xx equal 20*$x +variable yy equal 20*$y +variable zz equal 20*$z + +kim_init SW_StillingerWeber_1985_Si__MO_405512056662_005 real + +lattice fcc 4.4300 +region box block 0 ${xx} 0 ${yy} 0 ${zz} +create_box 1 box +create_atoms 1 box + +kim_interactions Si + +mass 1 39.95 +velocity all create 200.0 232345 loop geom + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +fix 1 all nve +#fix 1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0 + +run 100 diff --git a/examples/kim/in.kim-sm.melt b/examples/kim/in.kim-sm.melt new file mode 100644 index 0000000000000000000000000000000000000000..0ee8e9a85733e0251db1d222bf66a39a44a87939 --- /dev/null +++ b/examples/kim/in.kim-sm.melt @@ -0,0 +1,45 @@ +# 3d Lennard-Jones melt +# +# This example requires that the KIM Simulator Model (PM) +# Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 +# is installed. This can be done with the command +# kim-api-collections-management install user Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 +# If this command does not work, you may need to setup your PATH to find the utility. +# If you installed the kim-api using the LAMMPS CMake build, you can do the following +# (where the current working directory is assumed to be the LAMMPS build directory) +# source ./kim_build-prefix/bin/kim-api-activate +# If you installed the kim-api using the LAMMPS Make build, you can do the following +# (where the current working directory is assumed to be the LAMMPS src directory) +# source ../lib/kim/installed-kim-api-X.Y.Z/bin/kim-api-activate +# (where you should relplace X.Y.Z with the appropriate kim-api version number). +# +# See https://openkim.org/doc/obtaining-models for alternative options. +# + +variable x index 1 +variable y index 1 +variable z index 1 + +variable xx equal 20*$x +variable yy equal 20*$y +variable zz equal 20*$z + +kim_init Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 real + +lattice fcc 4.4300 +region box block 0 ${xx} 0 ${yy} 0 ${zz} +create_box 1 box +create_atoms 1 box + +kim_interactions O + +mass 1 39.95 +velocity all create 200.0 232345 loop geom + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +fix 1 all nve +#fix 1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0 + +run 100 diff --git a/examples/kim/in.kim.lj.lmp.newton-off b/examples/kim/in.kim.lj.lmp.newton-off deleted file mode 100644 index 197755294ac2842cbc0c7f22ee22a6564cd7cac4..0000000000000000000000000000000000000000 --- a/examples/kim/in.kim.lj.lmp.newton-off +++ /dev/null @@ -1,35 +0,0 @@ -# 3d Lennard-Jones melt - -variable x index 1 -variable y index 1 -variable z index 1 - -variable xx equal 20*$x -variable yy equal 20*$y -variable zz equal 20*$z - -units metal -atom_style atomic -newton off - -lattice fcc 4.4300 -region box block 0 ${xx} 0 ${yy} 0 ${zz} -create_box 1 box -create_atoms 1 box - -pair_style lj/cut 8.1500 -pair_coeff 1 1 0.0104 3.4000 - -#pair_style kim LennardJones_Ar -#pair_coeff * * Ar - -mass 1 39.95 -velocity all create 200.0 232345 loop geom - -neighbor 0.3 bin -neigh_modify delay 0 every 1 check yes - -fix 1 all nve -#fix 1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0 - -run 100 diff --git a/examples/kim/in.kim.lj.newton-off b/examples/kim/in.kim.lj.newton-off deleted file mode 100644 index 82cf5ba602c2ce15632b9d51e1c5b1b360813182..0000000000000000000000000000000000000000 --- a/examples/kim/in.kim.lj.newton-off +++ /dev/null @@ -1,41 +0,0 @@ -# 3d Lennard-Jones melt -# -# This example requires that the example models provided with -# the kim-api package are installed. see the ./lib/kim/README or -# ./lib/kim/Install.py files for details on how to install these -# example models. -# - -variable x index 1 -variable y index 1 -variable z index 1 - -variable xx equal 20*$x -variable yy equal 20*$y -variable zz equal 20*$z - -units metal -atom_style atomic -newton off - -lattice fcc 4.4300 -region box block 0 ${xx} 0 ${yy} 0 ${zz} -create_box 1 box -create_atoms 1 box - -#pair_style lj/cut 8.1500 -#pair_coeff 1 1 0.0104 3.4000 - -pair_style kim LennardJones_Ar -pair_coeff * * Ar - -mass 1 39.95 -velocity all create 200.0 232345 loop geom - -neighbor 0.3 bin -neigh_modify delay 0 every 1 check yes - -fix 1 all nve -#fix 1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0 - -run 100 diff --git a/examples/kim/in.kim.lj.lmp.newton-on b/examples/kim/in.lammps.melt similarity index 91% rename from examples/kim/in.kim.lj.lmp.newton-on rename to examples/kim/in.lammps.melt index f9f79e2bb2ea1dcf39ef2f7d7c81cefad34efa90..5792f3a5db6b1096d6fd51edd3595aec22bd1922 100644 --- a/examples/kim/in.kim.lj.lmp.newton-on +++ b/examples/kim/in.lammps.melt @@ -8,9 +8,7 @@ variable xx equal 20*$x variable yy equal 20*$y variable zz equal 20*$z -units metal -atom_style atomic -newton on +units real lattice fcc 4.4300 region box block 0 ${xx} 0 ${yy} 0 ${zz} diff --git a/examples/kim/in.query b/examples/kim/in.query deleted file mode 100644 index 33272dc29892ffea6315d1785412deec500ab552..0000000000000000000000000000000000000000 --- a/examples/kim/in.query +++ /dev/null @@ -1,11 +0,0 @@ - -# example for performing a query to the OpenKIM test database to retrieve -# a parameter to be used in the input. here it requests the aluminium -# lattice constant for a specific test used for a specific model and then -# assigns it to the variable 'latconst' - -units metal -info variables out log -kim_query latconst get_test_result test=TE_156715955670 species=["Al"] model=MO_800509458712 prop=structure-cubic-crystal-npt keys=["a"] units=["angstrom"] -info variables out log -lattice fcc ${latconst} diff --git a/examples/kim/log.06Feb2019.in.kim.lj.lmp.newton-off.1 b/examples/kim/log.06Feb2019.in.kim.lj.lmp.newton-off.1 deleted file mode 100644 index 5925fd750da44be58c8baa168ede149ec8d5f13d..0000000000000000000000000000000000000000 --- a/examples/kim/log.06Feb2019.in.kim.lj.lmp.newton-off.1 +++ /dev/null @@ -1,55 +0,0 @@ -LAMMPS (1 Feb 2019) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) - using 1 OpenMP thread(s) per MPI task -Lattice spacing in x,y,z = 4.43 4.43 4.43 -Created orthogonal box = (0 0 0) to (88.6 88.6 88.6) - 1 by 1 by 1 MPI processor grid -Created 32000 atoms - Time spent = 0.004499 secs -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 8.45 - ghost atom cutoff = 8.45 - binsize = 4.225, bins = 21 21 21 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair lj/cut, perpetual - attributes: half, newton off - pair build: half/bin/newtoff - stencil: half/bin/3d/newtoff - bin: standard -Setting up Verlet run ... - Unit style : metal - Current step : 0 - Time step : 0.001 -Per MPI rank memory allocation (min/avg/max) = 20.37 | 20.37 | 20.37 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 200 6290.8194 0 7118.0584 129712.25 - 100 95.179725 6718.814 0 7112.496 133346.59 -Loop time of 2.92885 on 1 procs for 100 steps with 32000 atoms - -Performance: 2.950 ns/day, 8.136 hours/ns, 34.143 timesteps/s -99.1% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 2.5638 | 2.5638 | 2.5638 | 0.0 | 87.54 -Neigh | 0.31935 | 0.31935 | 0.31935 | 0.0 | 10.90 -Comm | 0.006833 | 0.006833 | 0.006833 | 0.0 | 0.23 -Output | 0.000107 | 0.000107 | 0.000107 | 0.0 | 0.00 -Modify | 0.027806 | 0.027806 | 0.027806 | 0.0 | 0.95 -Other | | 0.01091 | | | 0.37 - -Nlocal: 32000 ave 32000 max 32000 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 19911 ave 19911 max 19911 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 2.3705e+06 ave 2.3705e+06 max 2.3705e+06 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 2370499 -Ave neighs/atom = 74.0781 -Neighbor list builds = 3 -Dangerous builds = 0 -Total wall time: 0:00:03 diff --git a/examples/kim/log.06Feb2019.in.kim.lj.lmp.newton-off.4 b/examples/kim/log.06Feb2019.in.kim.lj.lmp.newton-off.4 deleted file mode 100644 index c1ca108c7bcf5f07141409d97f028e8aad79ae8a..0000000000000000000000000000000000000000 --- a/examples/kim/log.06Feb2019.in.kim.lj.lmp.newton-off.4 +++ /dev/null @@ -1,55 +0,0 @@ -LAMMPS (1 Feb 2019) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) - using 1 OpenMP thread(s) per MPI task -Lattice spacing in x,y,z = 4.43 4.43 4.43 -Created orthogonal box = (0 0 0) to (88.6 88.6 88.6) - 1 by 2 by 2 MPI processor grid -Created 32000 atoms - Time spent = 0.001039 secs -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 8.45 - ghost atom cutoff = 8.45 - binsize = 4.225, bins = 21 21 21 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair lj/cut, perpetual - attributes: half, newton off - pair build: half/bin/newtoff - stencil: half/bin/3d/newtoff - bin: standard -Setting up Verlet run ... - Unit style : metal - Current step : 0 - Time step : 0.001 -Per MPI rank memory allocation (min/avg/max) = 8.013 | 8.013 | 8.013 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 200 6290.8194 0 7118.0584 129712.25 - 100 95.179725 6718.814 0 7112.496 133346.59 -Loop time of 0.778581 on 4 procs for 100 steps with 32000 atoms - -Performance: 11.097 ns/day, 2.163 hours/ns, 128.439 timesteps/s -99.8% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.65171 | 0.65891 | 0.67656 | 1.3 | 84.63 -Neigh | 0.07924 | 0.079548 | 0.07997 | 0.1 | 10.22 -Comm | 0.006755 | 0.0069015 | 0.007072 | 0.2 | 0.89 -Output | 4.6e-05 | 9.725e-05 | 0.000203 | 0.0 | 0.01 -Modify | 0.006841 | 0.006941 | 0.007015 | 0.1 | 0.89 -Other | | 0.02618 | | | 3.36 - -Nlocal: 8000 ave 8018 max 7967 min -Histogram: 1 0 0 0 0 0 1 0 0 2 -Nghost: 9131 ave 9164 max 9113 min -Histogram: 2 0 0 1 0 0 0 0 0 1 -Neighs: 630904 ave 632094 max 628209 min -Histogram: 1 0 0 0 0 0 0 1 0 2 - -Total # of neighbors = 2523614 -Ave neighs/atom = 78.8629 -Neighbor list builds = 3 -Dangerous builds = 0 -Total wall time: 0:00:00 diff --git a/examples/kim/log.06Feb2019.in.kim.lj.lmp.newton-on.1 b/examples/kim/log.06Feb2019.in.kim.lj.lmp.newton-on.1 deleted file mode 100644 index 53555743d76f0f15947790f8d5ecaf37d70422bc..0000000000000000000000000000000000000000 --- a/examples/kim/log.06Feb2019.in.kim.lj.lmp.newton-on.1 +++ /dev/null @@ -1,55 +0,0 @@ -LAMMPS (1 Feb 2019) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) - using 1 OpenMP thread(s) per MPI task -Lattice spacing in x,y,z = 4.43 4.43 4.43 -Created orthogonal box = (0 0 0) to (88.6 88.6 88.6) - 1 by 1 by 1 MPI processor grid -Created 32000 atoms - Time spent = 0.003479 secs -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 8.45 - ghost atom cutoff = 8.45 - binsize = 4.225, bins = 21 21 21 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair lj/cut, perpetual - attributes: half, newton on - pair build: half/bin/atomonly/newton - stencil: half/bin/3d/newton - bin: standard -Setting up Verlet run ... - Unit style : metal - Current step : 0 - Time step : 0.001 -Per MPI rank memory allocation (min/avg/max) = 19.23 | 19.23 | 19.23 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 200 6290.8194 0 7118.0584 129712.25 - 100 95.179725 6718.814 0 7112.496 133346.59 -Loop time of 2.17978 on 1 procs for 100 steps with 32000 atoms - -Performance: 3.964 ns/day, 6.055 hours/ns, 45.876 timesteps/s -99.9% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 1.9892 | 1.9892 | 1.9892 | 0.0 | 91.26 -Neigh | 0.14506 | 0.14506 | 0.14506 | 0.0 | 6.65 -Comm | 0.011049 | 0.011049 | 0.011049 | 0.0 | 0.51 -Output | 9.1e-05 | 9.1e-05 | 9.1e-05 | 0.0 | 0.00 -Modify | 0.02347 | 0.02347 | 0.02347 | 0.0 | 1.08 -Other | | 0.01094 | | | 0.50 - -Nlocal: 32000 ave 32000 max 32000 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 19911 ave 19911 max 19911 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 2.12688e+06 ave 2.12688e+06 max 2.12688e+06 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 2126875 -Ave neighs/atom = 66.4648 -Neighbor list builds = 3 -Dangerous builds = 0 -Total wall time: 0:00:02 diff --git a/examples/kim/log.06Feb2019.in.kim.lj.lmp.newton-on.4 b/examples/kim/log.06Feb2019.in.kim.lj.lmp.newton-on.4 deleted file mode 100644 index f0fdf661939b47169279fe7aba73ad3d2f8bcd75..0000000000000000000000000000000000000000 --- a/examples/kim/log.06Feb2019.in.kim.lj.lmp.newton-on.4 +++ /dev/null @@ -1,55 +0,0 @@ -LAMMPS (1 Feb 2019) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) - using 1 OpenMP thread(s) per MPI task -Lattice spacing in x,y,z = 4.43 4.43 4.43 -Created orthogonal box = (0 0 0) to (88.6 88.6 88.6) - 1 by 2 by 2 MPI processor grid -Created 32000 atoms - Time spent = 0.000919 secs -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 8.45 - ghost atom cutoff = 8.45 - binsize = 4.225, bins = 21 21 21 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair lj/cut, perpetual - attributes: half, newton on - pair build: half/bin/atomonly/newton - stencil: half/bin/3d/newton - bin: standard -Setting up Verlet run ... - Unit style : metal - Current step : 0 - Time step : 0.001 -Per MPI rank memory allocation (min/avg/max) = 7.632 | 7.632 | 7.632 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 200 6290.8194 0 7118.0584 129712.25 - 100 95.179725 6718.814 0 7112.496 133346.59 -Loop time of 0.63515 on 4 procs for 100 steps with 32000 atoms - -Performance: 13.603 ns/day, 1.764 hours/ns, 157.443 timesteps/s -99.8% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.55365 | 0.5566 | 0.55868 | 0.2 | 87.63 -Neigh | 0.041495 | 0.0418 | 0.04211 | 0.1 | 6.58 -Comm | 0.019086 | 0.021075 | 0.023898 | 1.2 | 3.32 -Output | 4.4e-05 | 5.025e-05 | 6e-05 | 0.0 | 0.01 -Modify | 0.009315 | 0.0093595 | 0.009422 | 0.0 | 1.47 -Other | | 0.006263 | | | 0.99 - -Nlocal: 8000 ave 8018 max 7967 min -Histogram: 1 0 0 0 0 0 1 0 0 2 -Nghost: 9131 ave 9164 max 9113 min -Histogram: 2 0 0 1 0 0 0 0 0 1 -Neighs: 531719 ave 533273 max 529395 min -Histogram: 1 0 0 0 1 0 0 0 0 2 - -Total # of neighbors = 2126875 -Ave neighs/atom = 66.4648 -Neighbor list builds = 3 -Dangerous builds = 0 -Total wall time: 0:00:00 diff --git a/examples/kim/log.06Feb2019.in.kim.lj.newton-off.1 b/examples/kim/log.06Feb2019.in.kim.lj.newton-off.1 deleted file mode 100644 index 0ab258fe0de389fc9dfa8d915e0689634d8c4a2f..0000000000000000000000000000000000000000 --- a/examples/kim/log.06Feb2019.in.kim.lj.newton-off.1 +++ /dev/null @@ -1,59 +0,0 @@ -LAMMPS (1 Feb 2019) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) - using 1 OpenMP thread(s) per MPI task -Lattice spacing in x,y,z = 4.43 4.43 4.43 -Created orthogonal box = (0 0 0) to (88.6 88.6 88.6) - 1 by 1 by 1 MPI processor grid -Created 32000 atoms - Time spent = 0.003446 secs -WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (src/KIM/pair_kim.cpp:1097) -WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1102) -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 8.45 - ghost atom cutoff = 8.45 - binsize = 4.225, bins = 21 21 21 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair kim, perpetual - attributes: full, newton off, cut 8.45 - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard -Setting up Verlet run ... - Unit style : metal - Current step : 0 - Time step : 0.001 -Per MPI rank memory allocation (min/avg/max) = 28.51 | 28.51 | 28.51 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 200 6290.8194 0 7118.0584 129712.25 - 100 95.179725 6718.814 0 7112.496 133346.59 -Loop time of 3.01669 on 1 procs for 100 steps with 32000 atoms - -Performance: 2.864 ns/day, 8.380 hours/ns, 33.149 timesteps/s -99.8% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 2.6562 | 2.6562 | 2.6562 | 0.0 | 88.05 -Neigh | 0.31903 | 0.31903 | 0.31903 | 0.0 | 10.58 -Comm | 0.00634 | 0.00634 | 0.00634 | 0.0 | 0.21 -Output | 9.1e-05 | 9.1e-05 | 9.1e-05 | 0.0 | 0.00 -Modify | 0.024723 | 0.024723 | 0.024723 | 0.0 | 0.82 -Other | | 0.01032 | | | 0.34 - -Nlocal: 32000 ave 32000 max 32000 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 19911 ave 19911 max 19911 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 4.25375e+06 ave 4.25375e+06 max 4.25375e+06 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 4253750 -Ave neighs/atom = 132.93 -Neighbor list builds = 3 -Dangerous builds = 0 -Total wall time: 0:00:03 diff --git a/examples/kim/log.06Feb2019.in.kim.lj.newton-off.4 b/examples/kim/log.06Feb2019.in.kim.lj.newton-off.4 deleted file mode 100644 index c17ea6afb709834c385bd56763e396ba45fd2378..0000000000000000000000000000000000000000 --- a/examples/kim/log.06Feb2019.in.kim.lj.newton-off.4 +++ /dev/null @@ -1,65 +0,0 @@ -LAMMPS (1 Feb 2019) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) - using 1 OpenMP thread(s) per MPI task -Lattice spacing in x,y,z = 4.43 4.43 4.43 -Created orthogonal box = (0 0 0) to (88.6 88.6 88.6) - 1 by 2 by 2 MPI processor grid -Created 32000 atoms - Time spent = 0.000921 secs -WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (src/KIM/pair_kim.cpp:1097) -WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1102) -WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (src/KIM/pair_kim.cpp:1097) -WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1102) -WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (src/KIM/pair_kim.cpp:1097) -WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1102) -WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (src/KIM/pair_kim.cpp:1097) -WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1102) -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 8.45 - ghost atom cutoff = 8.45 - binsize = 4.225, bins = 21 21 21 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair kim, perpetual - attributes: full, newton off, cut 8.45 - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard -Setting up Verlet run ... - Unit style : metal - Current step : 0 - Time step : 0.001 -Per MPI rank memory allocation (min/avg/max) = 10.05 | 10.05 | 10.05 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 200 6290.8194 0 7118.0584 129712.25 - 100 95.179725 6718.814 0 7112.496 133346.59 -Loop time of 0.890192 on 4 procs for 100 steps with 32000 atoms - -Performance: 9.706 ns/day, 2.473 hours/ns, 112.335 timesteps/s -99.7% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.77867 | 0.77906 | 0.7794 | 0.0 | 87.52 -Neigh | 0.087831 | 0.088176 | 0.088805 | 0.1 | 9.91 -Comm | 0.006358 | 0.0065898 | 0.006815 | 0.3 | 0.74 -Output | 4.9e-05 | 5.975e-05 | 6.8e-05 | 0.0 | 0.01 -Modify | 0.010265 | 0.010429 | 0.010678 | 0.2 | 1.17 -Other | | 0.005874 | | | 0.66 - -Nlocal: 8000 ave 8018 max 7967 min -Histogram: 1 0 0 0 0 0 1 0 0 2 -Nghost: 9131 ave 9164 max 9113 min -Histogram: 2 0 0 1 0 0 0 0 0 1 -Neighs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -FullNghs: 1.06344e+06 ave 1.06594e+06 max 1.05881e+06 min -Histogram: 1 0 0 0 0 0 1 0 0 2 - -Total # of neighbors = 4253750 -Ave neighs/atom = 132.93 -Neighbor list builds = 3 -Dangerous builds = 0 -Total wall time: 0:00:00 diff --git a/examples/kim/log.06Feb2019.in.kim.lj.newton-on.1 b/examples/kim/log.06Feb2019.in.kim.lj.newton-on.1 deleted file mode 100644 index 59d018e12a59a8e65219926a6eb17dfb291f91e2..0000000000000000000000000000000000000000 --- a/examples/kim/log.06Feb2019.in.kim.lj.newton-on.1 +++ /dev/null @@ -1,59 +0,0 @@ -LAMMPS (1 Feb 2019) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) - using 1 OpenMP thread(s) per MPI task -Lattice spacing in x,y,z = 4.43 4.43 4.43 -Created orthogonal box = (0 0 0) to (88.6 88.6 88.6) - 1 by 1 by 1 MPI processor grid -Created 32000 atoms - Time spent = 0.003089 secs -WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (src/KIM/pair_kim.cpp:1097) -WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1102) -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 8.45 - ghost atom cutoff = 8.45 - binsize = 4.225, bins = 21 21 21 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair kim, perpetual - attributes: full, newton off, cut 8.45 - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard -Setting up Verlet run ... - Unit style : metal - Current step : 0 - Time step : 0.001 -Per MPI rank memory allocation (min/avg/max) = 28.12 | 28.12 | 28.12 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 200 6290.8194 0 7118.0584 129712.25 - 100 95.179725 6718.814 0 7112.496 133346.59 -Loop time of 3.05849 on 1 procs for 100 steps with 32000 atoms - -Performance: 2.825 ns/day, 8.496 hours/ns, 32.696 timesteps/s -99.6% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 2.6786 | 2.6786 | 2.6786 | 0.0 | 87.58 -Neigh | 0.33105 | 0.33105 | 0.33105 | 0.0 | 10.82 -Comm | 0.012602 | 0.012602 | 0.012602 | 0.0 | 0.41 -Output | 9.5e-05 | 9.5e-05 | 9.5e-05 | 0.0 | 0.00 -Modify | 0.024858 | 0.024858 | 0.024858 | 0.0 | 0.81 -Other | | 0.01132 | | | 0.37 - -Nlocal: 32000 ave 32000 max 32000 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 19911 ave 19911 max 19911 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 4.25375e+06 ave 4.25375e+06 max 4.25375e+06 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 4253750 -Ave neighs/atom = 132.93 -Neighbor list builds = 3 -Dangerous builds = 0 -Total wall time: 0:00:03 diff --git a/examples/kim/log.06Feb2019.in.kim.lj.newton-on.4 b/examples/kim/log.06Feb2019.in.kim.lj.newton-on.4 deleted file mode 100644 index da8c9f0faaa4683ff742b7eda06820dc0ca77e84..0000000000000000000000000000000000000000 --- a/examples/kim/log.06Feb2019.in.kim.lj.newton-on.4 +++ /dev/null @@ -1,65 +0,0 @@ -LAMMPS (1 Feb 2019) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) - using 1 OpenMP thread(s) per MPI task -Lattice spacing in x,y,z = 4.43 4.43 4.43 -Created orthogonal box = (0 0 0) to (88.6 88.6 88.6) - 1 by 2 by 2 MPI processor grid -Created 32000 atoms - Time spent = 0.000893 secs -WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (src/KIM/pair_kim.cpp:1097) -WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1102) -WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (src/KIM/pair_kim.cpp:1097) -WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1102) -WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (src/KIM/pair_kim.cpp:1097) -WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1102) -WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (src/KIM/pair_kim.cpp:1097) -WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1102) -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 8.45 - ghost atom cutoff = 8.45 - binsize = 4.225, bins = 21 21 21 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair kim, perpetual - attributes: full, newton off, cut 8.45 - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard -Setting up Verlet run ... - Unit style : metal - Current step : 0 - Time step : 0.001 -Per MPI rank memory allocation (min/avg/max) = 9.789 | 9.789 | 9.789 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 200 6290.8194 0 7118.0584 129712.25 - 100 95.179725 6718.814 0 7112.496 133346.59 -Loop time of 0.903182 on 4 procs for 100 steps with 32000 atoms - -Performance: 9.566 ns/day, 2.509 hours/ns, 110.720 timesteps/s -99.6% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.76173 | 0.76349 | 0.76597 | 0.2 | 84.53 -Neigh | 0.088773 | 0.088938 | 0.089074 | 0.0 | 9.85 -Comm | 0.032018 | 0.03452 | 0.03638 | 0.9 | 3.82 -Output | 4e-05 | 4.425e-05 | 5.2e-05 | 0.0 | 0.00 -Modify | 0.009278 | 0.0093917 | 0.009528 | 0.1 | 1.04 -Other | | 0.006797 | | | 0.75 - -Nlocal: 8000 ave 8018 max 7967 min -Histogram: 1 0 0 0 0 0 1 0 0 2 -Nghost: 9131 ave 9164 max 9113 min -Histogram: 2 0 0 1 0 0 0 0 0 1 -Neighs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -FullNghs: 1.06344e+06 ave 1.06594e+06 max 1.05881e+06 min -Histogram: 1 0 0 0 0 0 1 0 0 2 - -Total # of neighbors = 4253750 -Ave neighs/atom = 132.93 -Neighbor list builds = 3 -Dangerous builds = 0 -Total wall time: 0:00:00 diff --git a/examples/kim/log.22Mar2019.query.g++.1 b/examples/kim/log.22Mar2019.query.g++.1 deleted file mode 100644 index 034bb13bbacc1b67fa4f13bc5e2549494dbece38..0000000000000000000000000000000000000000 --- a/examples/kim/log.22Mar2019.query.g++.1 +++ /dev/null @@ -1,34 +0,0 @@ -LAMMPS (28 Feb 2019) - -# example for performing a query to the OpenKIM test database to retrieve -# a parameter to be used in the input. here it requests the aluminium -# lattice constant for a specific test used for a specific model and then -# assigns it to the variable 'latconst' - -units metal -info variables out log - -Info-Info-Info-Info-Info-Info-Info-Info-Info-Info-Info -Printed on Fri Mar 22 20:00:56 2019 - - -Variable information: - -Info-Info-Info-Info-Info-Info-Info-Info-Info-Info-Info - -kim_query latconst get_test_result test=TE_156715955670 species=["Al"] model=MO_800509458712 prop=structure-cubic-crystal-npt keys=["a"] units=["angstrom"] -info variables out log - -Info-Info-Info-Info-Info-Info-Info-Info-Info-Info-Info -Printed on Fri Mar 22 20:00:57 2019 - - -Variable information: -Variable[ 0]: latconst , style = string , def = 4.03208274841 - -Info-Info-Info-Info-Info-Info-Info-Info-Info-Info-Info - -lattice fcc ${latconst} -lattice fcc 4.03208274841 -Lattice spacing in x,y,z = 4.03208 4.03208 4.03208 -Total wall time: 0:00:00 diff --git a/examples/kim/log.7Aug19.in.kim-ex.melt.clang.1 b/examples/kim/log.7Aug19.in.kim-ex.melt.clang.1 new file mode 100644 index 0000000000000000000000000000000000000000..17fa1bc534b88fba5fdb3f90bd2f918707df1a6b --- /dev/null +++ b/examples/kim/log.7Aug19.in.kim-ex.melt.clang.1 @@ -0,0 +1,107 @@ +LAMMPS (7 Aug 2019) +# 3d Lennard-Jones melt +# +# This example requires that the example models provided with +# the kim-api package are installed. see the ./lib/kim/README or +# ./lib/kim/Install.py files for details on how to install these +# example models. +# + +variable x index 1 +variable y index 1 +variable z index 1 + +variable xx equal 20*$x +variable xx equal 20*1 +variable yy equal 20*$y +variable yy equal 20*1 +variable zz equal 20*$z +variable zz equal 20*1 + +kim_init LennardJones_Ar real +#=== BEGIN kim-init ========================================== +units real +#=== END kim-init ============================================ + + +lattice fcc 4.4300 +Lattice spacing in x,y,z = 4.43 4.43 4.43 +region box block 0 ${xx} 0 ${yy} 0 ${zz} +region box block 0 20 0 ${yy} 0 ${zz} +region box block 0 20 0 20 0 ${zz} +region box block 0 20 0 20 0 20 +create_box 1 box +Created orthogonal box = (0 0 0) to (88.6 88.6 88.6) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 32000 atoms + create_atoms CPU = 0.004321 secs + +kim_interactions Ar +#=== BEGIN kim_interactions ================================== +pair_style kim LennardJones_Ar +WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (../pair_kim.cpp:974) +WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (../pair_kim.cpp:979) +pair_coeff * * Ar +#=== END kim_interactions ==================================== + + +mass 1 39.95 +velocity all create 200.0 232345 loop geom + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +fix 1 all nve +#fix 1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0 + +run 100 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 8.45 + ghost atom cutoff = 8.45 + binsize = 4.225, bins = 21 21 21 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair kim, perpetual + attributes: full, newton off, cut 8.45 + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Setting up Verlet run ... + Unit style : real + Current step : 0 + Time step : 1 +Per MPI rank memory allocation (min/avg/max) = 28.12 | 28.12 | 28.12 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 200 145069.63 0 164146.22 128015.94 + 100 95.179703 154939.42 0 164017.94 131602.75 +Loop time of 3.48256 on 1 procs for 100 steps with 32000 atoms + +Performance: 2.481 ns/day, 9.674 hours/ns, 28.715 timesteps/s +98.3% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 3.0502 | 3.0502 | 3.0502 | 0.0 | 87.59 +Neigh | 0.3646 | 0.3646 | 0.3646 | 0.0 | 10.47 +Comm | 0.01783 | 0.01783 | 0.01783 | 0.0 | 0.51 +Output | 6.8e-05 | 6.8e-05 | 6.8e-05 | 0.0 | 0.00 +Modify | 0.034349 | 0.034349 | 0.034349 | 0.0 | 0.99 +Other | | 0.01547 | | | 0.44 + +Nlocal: 32000 ave 32000 max 32000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 19911 ave 19911 max 19911 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 4.25375e+06 ave 4.25375e+06 max 4.25375e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 4253750 +Ave neighs/atom = 132.93 +Neighbor list builds = 3 +Dangerous builds = 0 +Total wall time: 0:00:03 diff --git a/examples/kim/log.7Aug19.in.kim-ex.melt.clang.4 b/examples/kim/log.7Aug19.in.kim-ex.melt.clang.4 new file mode 100644 index 0000000000000000000000000000000000000000..8e076815fc453ad5e271f5d8b9b30ac5ec4041e5 --- /dev/null +++ b/examples/kim/log.7Aug19.in.kim-ex.melt.clang.4 @@ -0,0 +1,113 @@ +LAMMPS (7 Aug 2019) +# 3d Lennard-Jones melt +# +# This example requires that the example models provided with +# the kim-api package are installed. see the ./lib/kim/README or +# ./lib/kim/Install.py files for details on how to install these +# example models. +# + +variable x index 1 +variable y index 1 +variable z index 1 + +variable xx equal 20*$x +variable xx equal 20*1 +variable yy equal 20*$y +variable yy equal 20*1 +variable zz equal 20*$z +variable zz equal 20*1 + +kim_init LennardJones_Ar real +#=== BEGIN kim-init ========================================== +units real +#=== END kim-init ============================================ + + +lattice fcc 4.4300 +Lattice spacing in x,y,z = 4.43 4.43 4.43 +region box block 0 ${xx} 0 ${yy} 0 ${zz} +region box block 0 20 0 ${yy} 0 ${zz} +region box block 0 20 0 20 0 ${zz} +region box block 0 20 0 20 0 20 +create_box 1 box +Created orthogonal box = (0 0 0) to (88.6 88.6 88.6) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 32000 atoms + create_atoms CPU = 0.000989 secs + +kim_interactions Ar +#=== BEGIN kim_interactions ================================== +pair_style kim LennardJones_Ar +WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (../pair_kim.cpp:974) +WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (../pair_kim.cpp:979) +pair_coeff * * Ar +WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (../pair_kim.cpp:974) +WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (../pair_kim.cpp:979) +#=== END kim_interactions ==================================== + + +mass 1 39.95 +velocity all create 200.0 232345 loop geom +WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (../pair_kim.cpp:974) +WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (../pair_kim.cpp:979) +WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (../pair_kim.cpp:974) +WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (../pair_kim.cpp:979) + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +fix 1 all nve +#fix 1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0 + +run 100 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 8.45 + ghost atom cutoff = 8.45 + binsize = 4.225, bins = 21 21 21 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair kim, perpetual + attributes: full, newton off, cut 8.45 + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Setting up Verlet run ... + Unit style : real + Current step : 0 + Time step : 1 +Per MPI rank memory allocation (min/avg/max) = 9.791 | 9.791 | 9.791 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 200 145069.63 0 164146.22 128015.94 + 100 95.179703 154939.42 0 164017.94 131602.75 +Loop time of 0.924494 on 4 procs for 100 steps with 32000 atoms + +Performance: 9.346 ns/day, 2.568 hours/ns, 108.167 timesteps/s +99.6% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.76434 | 0.76847 | 0.77207 | 0.3 | 83.12 +Neigh | 0.09089 | 0.094446 | 0.099911 | 1.1 | 10.22 +Comm | 0.038599 | 0.044759 | 0.051381 | 2.1 | 4.84 +Output | 3.5e-05 | 4e-05 | 4.9e-05 | 0.0 | 0.00 +Modify | 0.009396 | 0.009685 | 0.009941 | 0.2 | 1.05 +Other | | 0.00709 | | | 0.77 + +Nlocal: 8000 ave 8018 max 7967 min +Histogram: 1 0 0 0 0 0 1 0 0 2 +Nghost: 9131 ave 9164 max 9113 min +Histogram: 2 0 0 1 0 0 0 0 0 1 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 1.06344e+06 ave 1.06594e+06 max 1.05881e+06 min +Histogram: 1 0 0 0 0 0 1 0 0 2 + +Total # of neighbors = 4253750 +Ave neighs/atom = 132.93 +Neighbor list builds = 3 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/kim/log.7Aug19.in.kim-pm-query.melt.clang.1 b/examples/kim/log.7Aug19.in.kim-pm-query.melt.clang.1 new file mode 100644 index 0000000000000000000000000000000000000000..1ca44c98ef8e3f4a1ca758973c039d4f83ce3fcd --- /dev/null +++ b/examples/kim/log.7Aug19.in.kim-pm-query.melt.clang.1 @@ -0,0 +1,124 @@ +LAMMPS (7 Aug 2019) +# 3d Lennard-Jones melt +# +# This example requires that the KIM Portable Model (PM) +# SW_StillingerWeber_1985_Si__MO_405512056662_005 +# is installed. This can be done with the command +# kim-api-collections-management install user SW_StillingerWeber_1985_Si__MO_405512056662_005 +# If this command does not work, you may need to setup your PATH to find the utility. +# If you installed the kim-api using the LAMMPS CMake build, you can do the following +# (where the current working directory is assumed to be the LAMMPS build directory) +# source ./kim_build-prefix/bin/kim-api-activate +# If you installed the kim-api using the LAMMPS Make build, you can do the following +# (where the current working directory is assumed to be the LAMMPS src directory) +# source ../lib/kim/installed-kim-api-X.Y.Z/bin/kim-api-activate +# (where you should relplace X.Y.Z with the appropriate kim-api version number). +# +# Or, see https://openkim.org/doc/obtaining-models for alternative options. +# + +variable x index 1 +variable y index 1 +variable z index 1 + +variable xx equal 20*$x +variable xx equal 20*1 +variable yy equal 20*$y +variable yy equal 20*1 +variable zz equal 20*$z +variable zz equal 20*1 + +kim_init SW_StillingerWeber_1985_Si__MO_405512056662_005 real +#=== BEGIN kim-init ========================================== +units real +#=== END kim-init ============================================ + +kim_query a0 get_lattice_constant_cubic crystal=["fcc"] species=["Si"] units=["angstrom"] +#=== BEGIN kim-query ========================================= +variable a0 string 4.146581932902336 +#=== END kim-query =========================================== + + +lattice fcc ${a0} +lattice fcc 4.146581932902336 +Lattice spacing in x,y,z = 4.14658 4.14658 4.14658 +region box block 0 ${xx} 0 ${yy} 0 ${zz} +region box block 0 20 0 ${yy} 0 ${zz} +region box block 0 20 0 20 0 ${zz} +region box block 0 20 0 20 0 20 +create_box 1 box +Created orthogonal box = (0 0 0) to (82.9316 82.9316 82.9316) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 32000 atoms + create_atoms CPU = 0.005415 secs + +kim_interactions Si +#=== BEGIN kim_interactions ================================== +pair_style kim SW_StillingerWeber_1985_Si__MO_405512056662_005 +pair_coeff * * Si +#=== END kim_interactions ==================================== + + +mass 1 39.95 +velocity all create 200.0 232345 loop geom + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +fix 1 all nve +#fix 1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0 + +run 100 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 4.07118 + ghost atom cutoff = 4.07118 + binsize = 2.03559, bins = 41 41 41 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair kim, perpetual + attributes: full, newton off, cut 4.07118 + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Setting up Verlet run ... + Unit style : real + Current step : 0 + Time step : 1 +Per MPI rank memory allocation (min/avg/max) = 10.36 | 10.36 | 10.36 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 200 -126084.25 0 -107007.66 1528.8768 + 100 94.450495 -116016.03 0 -107007.07 2282.2685 +Loop time of 74.6055 on 1 procs for 100 steps with 32000 atoms + +Performance: 0.116 ns/day, 207.238 hours/ns, 1.340 timesteps/s +98.6% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 74.446 | 74.446 | 74.446 | 0.0 | 99.79 +Neigh | 0.096611 | 0.096611 | 0.096611 | 0.0 | 0.13 +Comm | 0.014594 | 0.014594 | 0.014594 | 0.0 | 0.02 +Output | 7.9e-05 | 7.9e-05 | 7.9e-05 | 0.0 | 0.00 +Modify | 0.03454 | 0.03454 | 0.03454 | 0.0 | 0.05 +Other | | 0.01396 | | | 0.02 + +Nlocal: 32000 ave 32000 max 32000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 9667 ave 9667 max 9667 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 450192 ave 450192 max 450192 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 450192 +Ave neighs/atom = 14.0685 +Neighbor list builds = 3 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:01:16 diff --git a/examples/kim/log.7Aug19.in.kim-pm-query.melt.clang.4 b/examples/kim/log.7Aug19.in.kim-pm-query.melt.clang.4 new file mode 100644 index 0000000000000000000000000000000000000000..8c4148ce15d1dfb1abc8dc9bd47716efc47fa81a --- /dev/null +++ b/examples/kim/log.7Aug19.in.kim-pm-query.melt.clang.4 @@ -0,0 +1,124 @@ +LAMMPS (7 Aug 2019) +# 3d Lennard-Jones melt +# +# This example requires that the KIM Portable Model (PM) +# SW_StillingerWeber_1985_Si__MO_405512056662_005 +# is installed. This can be done with the command +# kim-api-collections-management install user SW_StillingerWeber_1985_Si__MO_405512056662_005 +# If this command does not work, you may need to setup your PATH to find the utility. +# If you installed the kim-api using the LAMMPS CMake build, you can do the following +# (where the current working directory is assumed to be the LAMMPS build directory) +# source ./kim_build-prefix/bin/kim-api-activate +# If you installed the kim-api using the LAMMPS Make build, you can do the following +# (where the current working directory is assumed to be the LAMMPS src directory) +# source ../lib/kim/installed-kim-api-X.Y.Z/bin/kim-api-activate +# (where you should relplace X.Y.Z with the appropriate kim-api version number). +# +# Or, see https://openkim.org/doc/obtaining-models for alternative options. +# + +variable x index 1 +variable y index 1 +variable z index 1 + +variable xx equal 20*$x +variable xx equal 20*1 +variable yy equal 20*$y +variable yy equal 20*1 +variable zz equal 20*$z +variable zz equal 20*1 + +kim_init SW_StillingerWeber_1985_Si__MO_405512056662_005 real +#=== BEGIN kim-init ========================================== +units real +#=== END kim-init ============================================ + +kim_query a0 get_lattice_constant_cubic crystal=["fcc"] species=["Si"] units=["angstrom"] +#=== BEGIN kim-query ========================================= +variable a0 string 4.146581932902336 +#=== END kim-query =========================================== + + +lattice fcc ${a0} +lattice fcc 4.146581932902336 +Lattice spacing in x,y,z = 4.14658 4.14658 4.14658 +region box block 0 ${xx} 0 ${yy} 0 ${zz} +region box block 0 20 0 ${yy} 0 ${zz} +region box block 0 20 0 20 0 ${zz} +region box block 0 20 0 20 0 20 +create_box 1 box +Created orthogonal box = (0 0 0) to (82.9316 82.9316 82.9316) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 32000 atoms + create_atoms CPU = 0.000946 secs + +kim_interactions Si +#=== BEGIN kim_interactions ================================== +pair_style kim SW_StillingerWeber_1985_Si__MO_405512056662_005 +pair_coeff * * Si +#=== END kim_interactions ==================================== + + +mass 1 39.95 +velocity all create 200.0 232345 loop geom + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +fix 1 all nve +#fix 1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0 + +run 100 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 4.07118 + ghost atom cutoff = 4.07118 + binsize = 2.03559, bins = 41 41 41 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair kim, perpetual + attributes: full, newton off, cut 4.07118 + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Setting up Verlet run ... + Unit style : real + Current step : 0 + Time step : 1 +Per MPI rank memory allocation (min/avg/max) = 3.489 | 3.489 | 3.489 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 200 -126084.25 0 -107007.66 1528.8768 + 100 94.450495 -116016.03 0 -107007.07 2282.2685 +Loop time of 19.0792 on 4 procs for 100 steps with 32000 atoms + +Performance: 0.453 ns/day, 52.998 hours/ns, 5.241 timesteps/s +99.4% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 18.78 | 18.855 | 18.937 | 1.5 | 98.83 +Neigh | 0.026047 | 0.026274 | 0.0266 | 0.1 | 0.14 +Comm | 0.09039 | 0.17196 | 0.24675 | 15.9 | 0.90 +Output | 3.9e-05 | 4.975e-05 | 6.1e-05 | 0.0 | 0.00 +Modify | 0.015667 | 0.015819 | 0.016008 | 0.1 | 0.08 +Other | | 0.01008 | | | 0.05 + +Nlocal: 8000 ave 8029 max 7968 min +Histogram: 1 1 0 0 0 0 0 0 0 2 +Nghost: 4259 ave 4303 max 4202 min +Histogram: 1 0 0 0 0 0 2 0 0 1 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 112548 ave 113091 max 111995 min +Histogram: 1 0 0 1 0 0 0 1 0 1 + +Total # of neighbors = 450192 +Ave neighs/atom = 14.0685 +Neighbor list builds = 3 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:20 diff --git a/examples/kim/log.7Aug19.in.kim-pm.melt.clang.1 b/examples/kim/log.7Aug19.in.kim-pm.melt.clang.1 new file mode 100644 index 0000000000000000000000000000000000000000..f5845d7fc4efd63a5df1e61454c1a1a640ad8e16 --- /dev/null +++ b/examples/kim/log.7Aug19.in.kim-pm.melt.clang.1 @@ -0,0 +1,118 @@ +LAMMPS (7 Aug 2019) +# 3d Lennard-Jones melt +# +# This example requires that the KIM Portable Model (PM) +# SW_StillingerWeber_1985_Si__MO_405512056662_005 +# is installed. This can be done with the command +# kim-api-collections-management install user SW_StillingerWeber_1985_Si__MO_405512056662_005 +# If this command does not work, you may need to setup your PATH to find the utility. +# If you installed the kim-api using the LAMMPS CMake build, you can do the following +# (where the current working directory is assumed to be the LAMMPS build directory) +# source ./kim_build-prefix/bin/kim-api-activate +# If you installed the kim-api using the LAMMPS Make build, you can do the following +# (where the current working directory is assumed to be the LAMMPS src directory) +# source ../lib/kim/installed-kim-api-X.Y.Z/bin/kim-api-activate +# (where you should relplace X.Y.Z with the appropriate kim-api version number). +# +# Or, see https://openkim.org/doc/obtaining-models for alternative options. +# + +variable x index 1 +variable y index 1 +variable z index 1 + +variable xx equal 20*$x +variable xx equal 20*1 +variable yy equal 20*$y +variable yy equal 20*1 +variable zz equal 20*$z +variable zz equal 20*1 + +kim_init SW_StillingerWeber_1985_Si__MO_405512056662_005 real +#=== BEGIN kim-init ========================================== +units real +#=== END kim-init ============================================ + + +lattice fcc 4.4300 +Lattice spacing in x,y,z = 4.43 4.43 4.43 +region box block 0 ${xx} 0 ${yy} 0 ${zz} +region box block 0 20 0 ${yy} 0 ${zz} +region box block 0 20 0 20 0 ${zz} +region box block 0 20 0 20 0 20 +create_box 1 box +Created orthogonal box = (0 0 0) to (88.6 88.6 88.6) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 32000 atoms + create_atoms CPU = 0.003591 secs + +kim_interactions Si +#=== BEGIN kim_interactions ================================== +pair_style kim SW_StillingerWeber_1985_Si__MO_405512056662_005 +pair_coeff * * Si +#=== END kim_interactions ==================================== + + +mass 1 39.95 +velocity all create 200.0 232345 loop geom + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +fix 1 all nve +#fix 1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0 + +run 100 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 4.07118 + ghost atom cutoff = 4.07118 + binsize = 2.03559, bins = 44 44 44 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair kim, perpetual + attributes: full, newton off, cut 4.07118 + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Setting up Verlet run ... + Unit style : real + Current step : 0 + Time step : 1 +Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 200 -85249.847 0 -66173.259 -33302.387 + 100 253.43357 -90346.68 0 -66173.441 -14888.698 +Loop time of 74.248 on 1 procs for 100 steps with 32000 atoms + +Performance: 0.116 ns/day, 206.244 hours/ns, 1.347 timesteps/s +98.8% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 74.118 | 74.118 | 74.118 | 0.0 | 99.83 +Neigh | 0.069623 | 0.069623 | 0.069623 | 0.0 | 0.09 +Comm | 0.0137 | 0.0137 | 0.0137 | 0.0 | 0.02 +Output | 7.6e-05 | 7.6e-05 | 7.6e-05 | 0.0 | 0.00 +Modify | 0.031883 | 0.031883 | 0.031883 | 0.0 | 0.04 +Other | | 0.01433 | | | 0.02 + +Nlocal: 32000 ave 32000 max 32000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 7760 ave 7760 max 7760 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 402352 ave 402352 max 402352 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 402352 +Ave neighs/atom = 12.5735 +Neighbor list builds = 4 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:01:14 diff --git a/examples/kim/log.7Aug19.in.kim-pm.melt.clang.4 b/examples/kim/log.7Aug19.in.kim-pm.melt.clang.4 new file mode 100644 index 0000000000000000000000000000000000000000..0b4632b999076efdcc6718cfa61632e07dc48cee --- /dev/null +++ b/examples/kim/log.7Aug19.in.kim-pm.melt.clang.4 @@ -0,0 +1,118 @@ +LAMMPS (7 Aug 2019) +# 3d Lennard-Jones melt +# +# This example requires that the KIM Portable Model (PM) +# SW_StillingerWeber_1985_Si__MO_405512056662_005 +# is installed. This can be done with the command +# kim-api-collections-management install user SW_StillingerWeber_1985_Si__MO_405512056662_005 +# If this command does not work, you may need to setup your PATH to find the utility. +# If you installed the kim-api using the LAMMPS CMake build, you can do the following +# (where the current working directory is assumed to be the LAMMPS build directory) +# source ./kim_build-prefix/bin/kim-api-activate +# If you installed the kim-api using the LAMMPS Make build, you can do the following +# (where the current working directory is assumed to be the LAMMPS src directory) +# source ../lib/kim/installed-kim-api-X.Y.Z/bin/kim-api-activate +# (where you should relplace X.Y.Z with the appropriate kim-api version number). +# +# Or, see https://openkim.org/doc/obtaining-models for alternative options. +# + +variable x index 1 +variable y index 1 +variable z index 1 + +variable xx equal 20*$x +variable xx equal 20*1 +variable yy equal 20*$y +variable yy equal 20*1 +variable zz equal 20*$z +variable zz equal 20*1 + +kim_init SW_StillingerWeber_1985_Si__MO_405512056662_005 real +#=== BEGIN kim-init ========================================== +units real +#=== END kim-init ============================================ + + +lattice fcc 4.4300 +Lattice spacing in x,y,z = 4.43 4.43 4.43 +region box block 0 ${xx} 0 ${yy} 0 ${zz} +region box block 0 20 0 ${yy} 0 ${zz} +region box block 0 20 0 20 0 ${zz} +region box block 0 20 0 20 0 20 +create_box 1 box +Created orthogonal box = (0 0 0) to (88.6 88.6 88.6) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 32000 atoms + create_atoms CPU = 0.000997 secs + +kim_interactions Si +#=== BEGIN kim_interactions ================================== +pair_style kim SW_StillingerWeber_1985_Si__MO_405512056662_005 +pair_coeff * * Si +#=== END kim_interactions ==================================== + + +mass 1 39.95 +velocity all create 200.0 232345 loop geom + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +fix 1 all nve +#fix 1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0 + +run 100 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 4.07118 + ghost atom cutoff = 4.07118 + binsize = 2.03559, bins = 44 44 44 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair kim, perpetual + attributes: full, newton off, cut 4.07118 + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Setting up Verlet run ... + Unit style : real + Current step : 0 + Time step : 1 +Per MPI rank memory allocation (min/avg/max) = 3.517 | 3.517 | 3.517 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 200 -85249.847 0 -66173.259 -33302.387 + 100 253.43357 -90346.68 0 -66173.441 -14888.698 +Loop time of 19.0287 on 4 procs for 100 steps with 32000 atoms + +Performance: 0.454 ns/day, 52.857 hours/ns, 5.255 timesteps/s +99.1% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 18.81 | 18.838 | 18.883 | 0.6 | 99.00 +Neigh | 0.018598 | 0.01914 | 0.020732 | 0.7 | 0.10 +Comm | 0.10341 | 0.1475 | 0.17393 | 7.1 | 0.78 +Output | 6e-05 | 6.225e-05 | 6.7e-05 | 0.0 | 0.00 +Modify | 0.014839 | 0.014925 | 0.015047 | 0.1 | 0.08 +Other | | 0.008997 | | | 0.05 + +Nlocal: 8000 ave 8014 max 7988 min +Histogram: 1 1 0 0 0 0 1 0 0 1 +Nghost: 3374.75 ave 3389 max 3361 min +Histogram: 1 0 1 0 0 0 0 1 0 1 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 100588 ave 100856 max 100392 min +Histogram: 1 0 1 0 1 0 0 0 0 1 + +Total # of neighbors = 402352 +Ave neighs/atom = 12.5735 +Neighbor list builds = 4 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:19 diff --git a/examples/kim/log.7Aug19.in.kim-sm.melt.clang.1 b/examples/kim/log.7Aug19.in.kim-sm.melt.clang.1 new file mode 100644 index 0000000000000000000000000000000000000000..1b77e58a3aed7c4c17cdbc3670aea47955da3253 --- /dev/null +++ b/examples/kim/log.7Aug19.in.kim-sm.melt.clang.1 @@ -0,0 +1,71 @@ +LAMMPS (7 Aug 2019) +# 3d Lennard-Jones melt +# +# This example requires that the KIM Simulator Model (PM) +# Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 +# is installed. This can be done with the command +# kim-api-collections-management install user Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 +# If this command does not work, you may need to setup your PATH to find the utility. +# If you installed the kim-api using the LAMMPS CMake build, you can do the following +# (where the current working directory is assumed to be the LAMMPS build directory) +# source ./kim_build-prefix/bin/kim-api-activate +# If you installed the kim-api using the LAMMPS Make build, you can do the following +# (where the current working directory is assumed to be the LAMMPS src directory) +# source ../lib/kim/installed-kim-api-X.Y.Z/bin/kim-api-activate +# (where you should relplace X.Y.Z with the appropriate kim-api version number). +# +# See https://openkim.org/doc/obtaining-models for alternative options. +# + +variable x index 1 +variable y index 1 +variable z index 1 + +variable xx equal 20*$x +variable xx equal 20*1 +variable yy equal 20*$y +variable yy equal 20*1 +variable zz equal 20*$z +variable zz equal 20*1 + +kim_init Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 real +#=== BEGIN kim-init ========================================== +# Using KIM Simulator Model : Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 +# For Simulator : LAMMPS 28 Feb 2019 +# Running on : LAMMPS 7 Aug 2019 +# +units real +atom_style charge +neigh_modify one 4000 +#=== END kim-init ============================================ + + +lattice fcc 4.4300 +Lattice spacing in x,y,z = 4.43 4.43 4.43 +region box block 0 ${xx} 0 ${yy} 0 ${zz} +region box block 0 20 0 ${yy} 0 ${zz} +region box block 0 20 0 20 0 ${zz} +region box block 0 20 0 20 0 20 +create_box 1 box +Created orthogonal box = (0 0 0) to (88.6 88.6 88.6) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 32000 atoms + create_atoms CPU = 0.003447 secs + +kim_interactions O +#=== BEGIN kim_interactions ================================== +pair_style reax/c /var/tmp/kim-simulator-model-parameter-file-directory-6Acs1QDbXgBx/lmp_control safezone 2.0 mincap 100 +ERROR: Unrecognized pair style 'reax/c' is part of the USER-REAXC package which is not enabled in this LAMMPS binary. (../force.cpp:262) +Last command: pair_style reax/c /var/tmp/kim-simulator-model-parameter-file-directory-6Acs1QDbXgBx/lmp_control safezone 2.0 mincap 100 +-------------------------------------------------------------------------- +Primary job terminated normally, but 1 process returned +a non-zero exit code. Per user-direction, the job has been aborted. +-------------------------------------------------------------------------- +-------------------------------------------------------------------------- +mpirun detected that one or more processes exited with non-zero status, thus causing +the job to be terminated. The first process to do so was: + + Process name: [[33054,1],0] + Exit code: 1 +-------------------------------------------------------------------------- diff --git a/examples/kim/log.7Aug19.in.kim-sm.melt.clang.4 b/examples/kim/log.7Aug19.in.kim-sm.melt.clang.4 new file mode 100644 index 0000000000000000000000000000000000000000..72b62beffb243980fe833368221bd26d2d6462e5 --- /dev/null +++ b/examples/kim/log.7Aug19.in.kim-sm.melt.clang.4 @@ -0,0 +1,60 @@ +LAMMPS (7 Aug 2019) +# 3d Lennard-Jones melt +# +# This example requires that the KIM Simulator Model (PM) +# Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 +# is installed. This can be done with the command +# kim-api-collections-management install user Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 +# If this command does not work, you may need to setup your PATH to find the utility. +# If you installed the kim-api using the LAMMPS CMake build, you can do the following +# (where the current working directory is assumed to be the LAMMPS build directory) +# source ./kim_build-prefix/bin/kim-api-activate +# If you installed the kim-api using the LAMMPS Make build, you can do the following +# (where the current working directory is assumed to be the LAMMPS src directory) +# source ../lib/kim/installed-kim-api-X.Y.Z/bin/kim-api-activate +# (where you should relplace X.Y.Z with the appropriate kim-api version number). +# +# See https://openkim.org/doc/obtaining-models for alternative options. +# + +variable x index 1 +variable y index 1 +variable z index 1 + +variable xx equal 20*$x +variable xx equal 20*1 +variable yy equal 20*$y +variable yy equal 20*1 +variable zz equal 20*$z +variable zz equal 20*1 + +kim_init Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 real +#=== BEGIN kim-init ========================================== +# Using KIM Simulator Model : Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 +# For Simulator : LAMMPS 28 Feb 2019 +# Running on : LAMMPS 7 Aug 2019 +# +units real +atom_style charge +neigh_modify one 4000 +#=== END kim-init ============================================ + + +lattice fcc 4.4300 +Lattice spacing in x,y,z = 4.43 4.43 4.43 +region box block 0 ${xx} 0 ${yy} 0 ${zz} +region box block 0 20 0 ${yy} 0 ${zz} +region box block 0 20 0 20 0 ${zz} +region box block 0 20 0 20 0 20 +create_box 1 box +Created orthogonal box = (0 0 0) to (88.6 88.6 88.6) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 32000 atoms + create_atoms CPU = 0.001307 secs + +kim_interactions O +#=== BEGIN kim_interactions ================================== +pair_style reax/c /var/tmp/kim-simulator-model-parameter-file-directory-6tmKtZEXzhgv/lmp_control safezone 2.0 mincap 100 +ERROR: Unrecognized pair style 'reax/c' is part of the USER-REAXC package which is not enabled in this LAMMPS binary. (../force.cpp:262) +Last command: pair_style reax/c /var/tmp/kim-simulator-model-parameter-file-directory-6tmKtZEXzhgv/lmp_control safezone 2.0 mincap 100 diff --git a/examples/kim/log.7Aug19.in.lammps.melt.clang.1 b/examples/kim/log.7Aug19.in.lammps.melt.clang.1 new file mode 100644 index 0000000000000000000000000000000000000000..f6975047771db9f0ea9133b51be037404102b897 --- /dev/null +++ b/examples/kim/log.7Aug19.in.lammps.melt.clang.1 @@ -0,0 +1,92 @@ +LAMMPS (7 Aug 2019) +# 3d Lennard-Jones melt + +variable x index 1 +variable y index 1 +variable z index 1 + +variable xx equal 20*$x +variable xx equal 20*1 +variable yy equal 20*$y +variable yy equal 20*1 +variable zz equal 20*$z +variable zz equal 20*1 + +units real + +lattice fcc 4.4300 +Lattice spacing in x,y,z = 4.43 4.43 4.43 +region box block 0 ${xx} 0 ${yy} 0 ${zz} +region box block 0 20 0 ${yy} 0 ${zz} +region box block 0 20 0 20 0 ${zz} +region box block 0 20 0 20 0 20 +create_box 1 box +Created orthogonal box = (0 0 0) to (88.6 88.6 88.6) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 32000 atoms + create_atoms CPU = 0.003037 secs + +pair_style lj/cut 8.1500 +pair_coeff 1 1 0.0104 3.4000 + +#pair_style kim LennardJones_Ar +#pair_coeff * * Ar + +mass 1 39.95 +velocity all create 200.0 232345 loop geom + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +fix 1 all nve +#fix 1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0 + +run 100 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 8.45 + ghost atom cutoff = 8.45 + binsize = 4.225, bins = 21 21 21 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +Setting up Verlet run ... + Unit style : real + Current step : 0 + Time step : 1 +Per MPI rank memory allocation (min/avg/max) = 19.23 | 19.23 | 19.23 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 200 6290.8194 0 25367.408 6750.7421 + 100 98.747096 15900.676 0 25319.465 10184.453 +Loop time of 2.43768 on 1 procs for 100 steps with 32000 atoms + +Performance: 3.544 ns/day, 6.771 hours/ns, 41.023 timesteps/s +97.8% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 2.1895 | 2.1895 | 2.1895 | 0.0 | 89.82 +Neigh | 0.17546 | 0.17546 | 0.17546 | 0.0 | 7.20 +Comm | 0.021001 | 0.021001 | 0.021001 | 0.0 | 0.86 +Output | 7.9e-05 | 7.9e-05 | 7.9e-05 | 0.0 | 0.00 +Modify | 0.034253 | 0.034253 | 0.034253 | 0.0 | 1.41 +Other | | 0.01735 | | | 0.71 + +Nlocal: 32000 ave 32000 max 32000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 19911 ave 19911 max 19911 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 1.96027e+06 ave 1.96027e+06 max 1.96027e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1960266 +Ave neighs/atom = 61.2583 +Neighbor list builds = 3 +Dangerous builds = 0 +Total wall time: 0:00:02 diff --git a/examples/kim/log.7Aug19.in.lammps.melt.clang.4 b/examples/kim/log.7Aug19.in.lammps.melt.clang.4 new file mode 100644 index 0000000000000000000000000000000000000000..2d25348b06477d6d744748dcc2aaf1f07f987f08 --- /dev/null +++ b/examples/kim/log.7Aug19.in.lammps.melt.clang.4 @@ -0,0 +1,92 @@ +LAMMPS (7 Aug 2019) +# 3d Lennard-Jones melt + +variable x index 1 +variable y index 1 +variable z index 1 + +variable xx equal 20*$x +variable xx equal 20*1 +variable yy equal 20*$y +variable yy equal 20*1 +variable zz equal 20*$z +variable zz equal 20*1 + +units real + +lattice fcc 4.4300 +Lattice spacing in x,y,z = 4.43 4.43 4.43 +region box block 0 ${xx} 0 ${yy} 0 ${zz} +region box block 0 20 0 ${yy} 0 ${zz} +region box block 0 20 0 20 0 ${zz} +region box block 0 20 0 20 0 20 +create_box 1 box +Created orthogonal box = (0 0 0) to (88.6 88.6 88.6) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 32000 atoms + create_atoms CPU = 0.001194 secs + +pair_style lj/cut 8.1500 +pair_coeff 1 1 0.0104 3.4000 + +#pair_style kim LennardJones_Ar +#pair_coeff * * Ar + +mass 1 39.95 +velocity all create 200.0 232345 loop geom + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +fix 1 all nve +#fix 1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0 + +run 100 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 8.45 + ghost atom cutoff = 8.45 + binsize = 4.225, bins = 21 21 21 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +Setting up Verlet run ... + Unit style : real + Current step : 0 + Time step : 1 +Per MPI rank memory allocation (min/avg/max) = 7.633 | 7.633 | 7.633 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 200 6290.8194 0 25367.408 6750.7421 + 100 98.747096 15900.676 0 25319.465 10184.453 +Loop time of 0.726239 on 4 procs for 100 steps with 32000 atoms + +Performance: 11.897 ns/day, 2.017 hours/ns, 137.696 timesteps/s +98.7% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.57617 | 0.5835 | 0.59084 | 0.9 | 80.34 +Neigh | 0.046682 | 0.047783 | 0.048641 | 0.3 | 6.58 +Comm | 0.065469 | 0.071509 | 0.07899 | 2.3 | 9.85 +Output | 3.9e-05 | 4.6e-05 | 6.1e-05 | 0.0 | 0.01 +Modify | 0.013205 | 0.01363 | 0.014044 | 0.3 | 1.88 +Other | | 0.009775 | | | 1.35 + +Nlocal: 8000 ave 8012 max 7989 min +Histogram: 1 0 0 0 2 0 0 0 0 1 +Nghost: 9131 ave 9142 max 9119 min +Histogram: 1 0 0 0 0 2 0 0 0 1 +Neighs: 490066 ave 491443 max 489273 min +Histogram: 2 0 0 0 1 0 0 0 0 1 + +Total # of neighbors = 1960266 +Ave neighs/atom = 61.2583 +Neighbor list builds = 3 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/snap/WBe_Wood_PRB2019.snap b/examples/snap/WBe_Wood_PRB2019.snap new file mode 120000 index 0000000000000000000000000000000000000000..35454e3eb8fdb90affca0d46667ce92cfe88e471 --- /dev/null +++ b/examples/snap/WBe_Wood_PRB2019.snap @@ -0,0 +1 @@ +../../potentials/WBe_Wood_PRB2019.snap \ No newline at end of file diff --git a/examples/snap/WBe_Wood_PRB2019.snapcoeff b/examples/snap/WBe_Wood_PRB2019.snapcoeff new file mode 120000 index 0000000000000000000000000000000000000000..b734e526101b9855de8ffa7e071cdf71817087da --- /dev/null +++ b/examples/snap/WBe_Wood_PRB2019.snapcoeff @@ -0,0 +1 @@ +../../potentials/WBe_Wood_PRB2019.snapcoeff \ No newline at end of file diff --git a/examples/snap/WBe_Wood_PRB2019.snapparam b/examples/snap/WBe_Wood_PRB2019.snapparam new file mode 120000 index 0000000000000000000000000000000000000000..8f3530ffd639ae8c43585157a2978cb56dccbb17 --- /dev/null +++ b/examples/snap/WBe_Wood_PRB2019.snapparam @@ -0,0 +1 @@ +../../potentials/WBe_Wood_PRB2019.snapparam \ No newline at end of file diff --git a/examples/snap/in.snap.Mo_Chen b/examples/snap/in.snap.Mo_Chen index 007bce2462c31bd4af51b8b84d71b9df09a8ede2..bb9fb0900ddbae22842cbcaa42baa08faf12f6b0 100644 --- a/examples/snap/in.snap.Mo_Chen +++ b/examples/snap/in.snap.Mo_Chen @@ -1,11 +1,11 @@ -# Demonstrate SNAP Ta potential +# Demonstrate SNAP Mo potential # Initialize simulation variable nsteps index 100 variable nrep equal 4 variable a equal 3.160 -units metal +units metal # generate the box and atom positions using a BCC lattice @@ -13,12 +13,12 @@ variable nx equal ${nrep} variable ny equal ${nrep} variable nz equal ${nrep} -boundary p p p +boundary p p p lattice bcc $a -region box block 0 ${nx} 0 ${ny} 0 ${nz} -create_box 1 box -create_atoms 1 box +region box block 0 ${nx} 0 ${ny} 0 ${nz} +create_box 1 box +create_atoms 1 box mass 1 183.84 @@ -28,7 +28,7 @@ include Mo_Chen_PRM2017.snap # Setup output -thermo 10 +thermo 10 thermo_modify norm yes # Set up NVE run diff --git a/examples/snap/in.snap.Ta06A b/examples/snap/in.snap.Ta06A index 38a24b8c0644cc404dd285e739da8ba14e29ab5f..0ca5275e9710e85924f20040c94991f3077bf61c 100644 --- a/examples/snap/in.snap.Ta06A +++ b/examples/snap/in.snap.Ta06A @@ -5,7 +5,7 @@ variable nsteps index 100 variable nrep equal 4 variable a equal 3.316 -units metal +units metal # generate the box and atom positions using a BCC lattice @@ -13,12 +13,12 @@ variable nx equal ${nrep} variable ny equal ${nrep} variable nz equal ${nrep} -boundary p p p +boundary p p p lattice bcc $a -region box block 0 ${nx} 0 ${ny} 0 ${nz} -create_box 1 box -create_atoms 1 box +region box block 0 ${nx} 0 ${ny} 0 ${nz} +create_box 1 box +create_atoms 1 box mass 1 180.88 @@ -28,7 +28,7 @@ include Ta06A.snap # Setup output -thermo 10 +thermo 10 thermo_modify norm yes # Set up NVE run diff --git a/examples/snap/in.snap.W.2940 b/examples/snap/in.snap.W.2940 index e1abf861e6f0b4a981de55f510acb33a5caca07b..7e59b5198e384466c3f607c4a44576671e972dd5 100644 --- a/examples/snap/in.snap.W.2940 +++ b/examples/snap/in.snap.W.2940 @@ -1,11 +1,11 @@ -# Demonstrate SNAP Ta potential +# Demonstrate SNAP W potential # Initialize simulation variable nsteps index 100 variable nrep equal 4 variable a equal 3.1803 -units metal +units metal # generate the box and atom positions using a BCC lattice @@ -13,12 +13,12 @@ variable nx equal ${nrep} variable ny equal ${nrep} variable nz equal ${nrep} -boundary p p p +boundary p p p lattice bcc $a -region box block 0 ${nx} 0 ${ny} 0 ${nz} -create_box 1 box -create_atoms 1 box +region box block 0 ${nx} 0 ${ny} 0 ${nz} +create_box 1 box +create_atoms 1 box mass 1 183.84 @@ -28,7 +28,7 @@ include W_2940_2017_2.snap # Setup output -thermo 10 +thermo 10 thermo_modify norm yes # Set up NVE run diff --git a/examples/snap/in.snap.WBe.PRB2019 b/examples/snap/in.snap.WBe.PRB2019 new file mode 100644 index 0000000000000000000000000000000000000000..6b342ea56fafbba2919c47ca45d247b1477484bc --- /dev/null +++ b/examples/snap/in.snap.WBe.PRB2019 @@ -0,0 +1,48 @@ +# Demonstrate SNAP W-Be potential + +# Initialize simulation + +variable nsteps index 100 +variable nrep equal 4 +variable a equal 3.1803 +units metal + +# generate the box and atom positions using a BCC lattice + +variable nx equal ${nrep} +variable ny equal ${nrep} +variable nz equal ${nrep} + +boundary p p p + +lattice bcc $a +region box block 0 ${nx} 0 ${ny} 0 ${nz} +create_box 2 box +create_atoms 1 box +mass 1 183.84 +mass 2 9.012182 + +set group all type/fraction 2 0.05 3590153 # Change 5% of W to He +group tungsten type 1 +group beryllium type 2 +# choose potential + +include WBe_Wood_PRB2019.snap + +# Setup output + +thermo 10 +thermo_modify norm yes + +# Set up NVE run + +timestep 0.5e-3 +neighbor 1.0 bin +neigh_modify once no every 1 delay 0 check yes + +# Run MD + +velocity all create 300.0 4928459 +fix 1 all nve +run ${nsteps} + diff --git a/examples/snap/in.snap.hybrid.WSNAP.HePair b/examples/snap/in.snap.hybrid.WSNAP.HePair index 1f16fa64a28902f97b32b25d9500b9c78fca1cd0..1092c281198d98dd79609569c4e71c0fc18897b5 100644 --- a/examples/snap/in.snap.hybrid.WSNAP.HePair +++ b/examples/snap/in.snap.hybrid.WSNAP.HePair @@ -1,11 +1,11 @@ -# Demonstrate SNAP Ta potential +# Demonstrate SNAP W with tabulated He-He and W-He using hybrid pair style # Initialize simulation variable nsteps index 100 variable nrep equal 4 variable a equal 3.1803 -units metal +units metal # generate the box and atom positions using a BCC lattice @@ -13,25 +13,25 @@ variable nx equal ${nrep} variable ny equal ${nrep} variable nz equal ${nrep} -boundary p p p +boundary p p p lattice bcc $a -region box block 0 ${nx} 0 ${ny} 0 ${nz} -create_box 2 box -create_atoms 1 box +region box block 0 ${nx} 0 ${ny} 0 ${nz} +create_box 2 box +create_atoms 1 box mass 1 183.84 mass 2 4.0026 -set group all type/fraction 2 0.05 3590153 # Change 5% of W to He -group tungsten type 1 -group helium type 2 +set group all type/fraction 2 0.05 3590153 # Change 5% of W to He +group tungsten type 1 +group helium type 2 # choose potential include W_2940_2017_2_He_JW2013.snap # Setup output -thermo 10 +thermo 10 thermo_modify norm yes # Set up NVE run diff --git a/examples/snap/log.18Sep19.snap.WBeSNAP.g++.1 b/examples/snap/log.18Sep19.snap.WBeSNAP.g++.1 new file mode 100644 index 0000000000000000000000000000000000000000..2b889e036b976b4b719a0ff2a7950ab660556981 --- /dev/null +++ b/examples/snap/log.18Sep19.snap.WBeSNAP.g++.1 @@ -0,0 +1,154 @@ +LAMMPS (7 Aug 2019) +# Demonstrate SNAP W-Be potential + +# Initialize simulation + +variable nsteps index 100 +variable nrep equal 4 +variable a equal 3.1803 +units metal + +# generate the box and atom positions using a BCC lattice + +variable nx equal ${nrep} +variable nx equal 4 +variable ny equal ${nrep} +variable ny equal 4 +variable nz equal ${nrep} +variable nz equal 4 + +boundary p p p + +lattice bcc $a +lattice bcc 3.1803 +Lattice spacing in x,y,z = 3.1803 3.1803 3.1803 +region box block 0 ${nx} 0 ${ny} 0 ${nz} +region box block 0 4 0 ${ny} 0 ${nz} +region box block 0 4 0 4 0 ${nz} +region box block 0 4 0 4 0 4 +create_box 2 box +Created orthogonal box = (0 0 0) to (12.7212 12.7212 12.7212) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 128 atoms + create_atoms CPU = 0.000234842 secs +mass 1 183.84 +mass 2 9.012182 + +set group all type/fraction 2 0.05 3590153 # Change 5% of W to He + 5 settings made for type/fraction +group tungsten type 1 +123 atoms in group tungsten +group beryllium type 2 +5 atoms in group beryllium +# choose potential + +include WBe_Wood_PRB2019.snap +# Definition of SNAP+ZBL potential. +variable zblcutinner equal 4 +variable zblcutouter equal 4.8 +variable zblz1 equal 74 +variable zblz2 equal 4 + +# Specify hybrid with SNAP and ZBL + +pair_style hybrid/overlay zbl ${zblcutinner} ${zblcutouter} snap +pair_style hybrid/overlay zbl 4 ${zblcutouter} snap +pair_style hybrid/overlay zbl 4 4.8 snap +pair_coeff 1 1 zbl ${zblz1} ${zblz1} +pair_coeff 1 1 zbl 74 ${zblz1} +pair_coeff 1 1 zbl 74 74 +pair_coeff 1 2 zbl ${zblz1} ${zblz2} +pair_coeff 1 2 zbl 74 ${zblz2} +pair_coeff 1 2 zbl 74 4 +pair_coeff 2 2 zbl ${zblz2} ${zblz2} +pair_coeff 2 2 zbl 4 ${zblz2} +pair_coeff 2 2 zbl 4 4 +pair_coeff * * snap WBe_Wood_PRB2019.snapcoeff WBe_Wood_PRB2019.snapparam W Be +SNAP Element = W, Radius 0.5, Weight 1 +SNAP Element = Be, Radius 0.417932, Weight 0.959049 +SNAP keyword rcutfac 4.8123 +SNAP keyword twojmax 8 +SNAP keyword rfac0 0.99363 +SNAP keyword rmin0 0 +SNAP keyword bzeroflag 1 +SNAP keyword quadraticflag 0 + + +# Setup output + +thermo 10 +thermo_modify norm yes + +# Set up NVE run + +timestep 0.5e-3 +neighbor 1.0 bin +neigh_modify once no every 1 delay 0 check yes + +# Run MD + +velocity all create 300.0 4928459 +fix 1 all nve +run ${nsteps} +run 100 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 5.8123 + ghost atom cutoff = 5.8123 + binsize = 2.90615, bins = 5 5 5 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair zbl, perpetual, half/full from (2) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none + (2) pair snap, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 4.268 | 4.268 | 4.268 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 300 -8.5980876 0 -8.5596125 -35284.855 + 10 299.29029 -8.5979965 0 -8.5596125 -35299.259 + 20 288.99334 -8.5966759 0 -8.5596124 -35004.093 + 30 269.91027 -8.5942284 0 -8.5596123 -34447.077 + 40 243.57361 -8.5908505 0 -8.5596121 -33687.105 + 50 212.21385 -8.5868284 0 -8.5596119 -32821.864 + 60 178.77144 -8.5825391 0 -8.5596116 -31971.17 + 70 146.71854 -8.578428 0 -8.5596113 -31245.51 + 80 119.50956 -8.5749383 0 -8.5596111 -30724.137 + 90 99.872785 -8.5724197 0 -8.559611 -30440.244 + 100 89.604584 -8.5711027 0 -8.5596109 -30392.805 +Loop time of 3.16831 on 1 procs for 100 steps with 128 atoms + +Performance: 1.364 ns/day, 17.602 hours/ns, 31.563 timesteps/s +199.5% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 3.1672 | 3.1672 | 3.1672 | 0.0 | 99.97 +Neigh | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.01 +Comm | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.01 +Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 +Modify | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.00 +Other | | 0.0001433 | | | 0.00 + +Nlocal: 128 ave 128 max 128 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 727 ave 727 max 727 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 3710 ave 3710 max 3710 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 7420 ave 7420 max 7420 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 7420 +Ave neighs/atom = 57.9688 +Neighbor list builds = 1 +Dangerous builds = 0 + +Total wall time: 0:00:03 diff --git a/examples/snap/log.18Sep19.snap.WBeSNAP.g++.4 b/examples/snap/log.18Sep19.snap.WBeSNAP.g++.4 new file mode 100644 index 0000000000000000000000000000000000000000..d8cdae6810d12d125859305cd6cd4a232f46380b --- /dev/null +++ b/examples/snap/log.18Sep19.snap.WBeSNAP.g++.4 @@ -0,0 +1,154 @@ +LAMMPS (7 Aug 2019) +# Demonstrate SNAP W-Be potential + +# Initialize simulation + +variable nsteps index 100 +variable nrep equal 4 +variable a equal 3.1803 +units metal + +# generate the box and atom positions using a BCC lattice + +variable nx equal ${nrep} +variable nx equal 4 +variable ny equal ${nrep} +variable ny equal 4 +variable nz equal ${nrep} +variable nz equal 4 + +boundary p p p + +lattice bcc $a +lattice bcc 3.1803 +Lattice spacing in x,y,z = 3.1803 3.1803 3.1803 +region box block 0 ${nx} 0 ${ny} 0 ${nz} +region box block 0 4 0 ${ny} 0 ${nz} +region box block 0 4 0 4 0 ${nz} +region box block 0 4 0 4 0 4 +create_box 2 box +Created orthogonal box = (0 0 0) to (12.7212 12.7212 12.7212) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 128 atoms + create_atoms CPU = 0.000317097 secs +mass 1 183.84 +mass 2 9.012182 + +set group all type/fraction 2 0.05 3590153 # Change 5% of W to He + 5 settings made for type/fraction +group tungsten type 1 +123 atoms in group tungsten +group beryllium type 2 +5 atoms in group beryllium +# choose potential + +include WBe_Wood_PRB2019.snap +# Definition of SNAP+ZBL potential. +variable zblcutinner equal 4 +variable zblcutouter equal 4.8 +variable zblz1 equal 74 +variable zblz2 equal 4 + +# Specify hybrid with SNAP and ZBL + +pair_style hybrid/overlay zbl ${zblcutinner} ${zblcutouter} snap +pair_style hybrid/overlay zbl 4 ${zblcutouter} snap +pair_style hybrid/overlay zbl 4 4.8 snap +pair_coeff 1 1 zbl ${zblz1} ${zblz1} +pair_coeff 1 1 zbl 74 ${zblz1} +pair_coeff 1 1 zbl 74 74 +pair_coeff 1 2 zbl ${zblz1} ${zblz2} +pair_coeff 1 2 zbl 74 ${zblz2} +pair_coeff 1 2 zbl 74 4 +pair_coeff 2 2 zbl ${zblz2} ${zblz2} +pair_coeff 2 2 zbl 4 ${zblz2} +pair_coeff 2 2 zbl 4 4 +pair_coeff * * snap WBe_Wood_PRB2019.snapcoeff WBe_Wood_PRB2019.snapparam W Be +SNAP Element = W, Radius 0.5, Weight 1 +SNAP Element = Be, Radius 0.417932, Weight 0.959049 +SNAP keyword rcutfac 4.8123 +SNAP keyword twojmax 8 +SNAP keyword rfac0 0.99363 +SNAP keyword rmin0 0 +SNAP keyword bzeroflag 1 +SNAP keyword quadraticflag 0 + + +# Setup output + +thermo 10 +thermo_modify norm yes + +# Set up NVE run + +timestep 0.5e-3 +neighbor 1.0 bin +neigh_modify once no every 1 delay 0 check yes + +# Run MD + +velocity all create 300.0 4928459 +fix 1 all nve +run ${nsteps} +run 100 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 5.8123 + ghost atom cutoff = 5.8123 + binsize = 2.90615, bins = 5 5 5 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair zbl, perpetual, half/full from (2) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none + (2) pair snap, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 4.167 | 4.167 | 4.167 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 300 -8.5980876 0 -8.5596125 -35284.855 + 10 296.24946 -8.5976065 0 -8.5596124 -35140.29 + 20 282.27904 -8.5958147 0 -8.5596123 -34710.3 + 30 259.54978 -8.5928995 0 -8.5596121 -34060.43 + 40 230.41412 -8.5891626 0 -8.5596119 -33258.275 + 50 197.85135 -8.5849861 0 -8.5596116 -32389.527 + 60 165.21732 -8.5808005 0 -8.5596113 -31550.426 + 70 135.94024 -8.5770455 0 -8.5596111 -30839.006 + 80 113.06617 -8.5741117 0 -8.5596109 -30339.177 + 90 98.542347 -8.572249 0 -8.5596109 -30094.29 + 100 92.524343 -8.5714774 0 -8.5596111 -30091.988 +Loop time of 0.813674 on 4 procs for 100 steps with 128 atoms + +Performance: 5.309 ns/day, 4.520 hours/ns, 122.899 timesteps/s +99.7% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.79079 | 0.79788 | 0.80888 | 0.8 | 98.06 +Neigh | 7.1049e-05 | 8.0049e-05 | 9.2983e-05 | 0.0 | 0.01 +Comm | 0.0041246 | 0.01515 | 0.022235 | 5.5 | 1.86 +Output | 0.000144 | 0.00017095 | 0.00024796 | 0.0 | 0.02 +Modify | 4.4823e-05 | 5.8889e-05 | 7.2718e-05 | 0.0 | 0.01 +Other | | 0.000338 | | | 0.04 + +Nlocal: 32 ave 37 max 28 min +Histogram: 1 0 0 1 1 0 0 0 0 1 +Nghost: 431 ave 435 max 426 min +Histogram: 1 0 0 0 0 1 1 0 0 1 +Neighs: 927 ave 1071 max 821 min +Histogram: 1 0 1 0 1 0 0 0 0 1 +FullNghs: 1854 ave 2144 max 1624 min +Histogram: 1 0 0 1 1 0 0 0 0 1 + +Total # of neighbors = 7416 +Ave neighs/atom = 57.9375 +Neighbor list builds = 1 +Dangerous builds = 0 + +Total wall time: 0:00:00 diff --git a/examples/steinhardt/in.bcc b/examples/steinhardt/in.bcc new file mode 100644 index 0000000000000000000000000000000000000000..a0348fdcd95769dfa0d4817fd6a2dfe28de5bb56 --- /dev/null +++ b/examples/steinhardt/in.bcc @@ -0,0 +1,91 @@ +# Steinhardt-Nelson bond orientational order parameters for BCC + +variable rcut equal 3.0 + +boundary p p p + +atom_style atomic +neighbor 0.3 bin +neigh_modify delay 5 + +# create geometry + +lattice bcc 1.0 +region box block 0 3 0 3 0 3 +create_box 1 box +create_atoms 1 box + +mass 1 1.0 + +# LJ potentials + +pair_style lj/cut ${rcut} +pair_coeff * * 1.0 1.0 ${rcut} + +# 14 neighbors, perfect crystal + +compute qlwlhat all orientorder/atom degrees 6 2 4 6 8 10 12 nnn 14 wl/hat yes +compute avql all reduce ave c_qlwlhat[1] c_qlwlhat[2] c_qlwlhat[3] c_qlwlhat[4] c_qlwlhat[5] c_qlwlhat[6] +compute avwlhat all reduce ave c_qlwlhat[7] c_qlwlhat[8] c_qlwlhat[9] c_qlwlhat[10] c_qlwlhat[11] c_qlwlhat[12] + +thermo_style custom step temp epair etotal c_avql[*] c_avwlhat[*] + +run 0 + +# check Q_l values + +print " " +print "*******************************************************************" +print " " +print "Comparison with reference values of Q_l " +print " [Table I in W. Mickel, S. C. Kapfer," +print " G. E. Schroeder-Turkand, K. Mecke, " +print " J. Chem. Phys. 138, 044501 (2013).]" +print " " + +variable q2ref equal 0.0 +variable q4ref equal 0.036 +variable q6ref equal 0.511 +variable q8ref equal 0.429 +variable q10ref equal 0.195 +variable q12ref equal 0.405 + +variable q2 equal c_avql[1] +variable q4 equal c_avql[2] +variable q6 equal c_avql[3] +variable q8 equal c_avql[4] +variable q10 equal c_avql[5] +variable q12 equal c_avql[6] + +print "q2 = $(v_q2:%10.6f) delta = $(v_q2-v_q2ref:%10.4f)" +print "q4 = $(v_q4:%10.6f) delta = $(v_q4-v_q4ref:%10.4f)" +print "q6 = $(v_q6:%10.6f) delta = $(v_q6-v_q6ref:%10.4f)" +print "q8 = $(v_q8:%10.6f) delta = $(v_q8-v_q8ref:%10.4f)" +print "q10 = $(v_q10:%10.6f) delta = $(v_q10-v_q10ref:%10.4f)" +print "q12 = $(v_q12:%10.6f) delta = $(v_q12-v_q12ref:%10.4f)" + +# check W_l_hat values + +print " " +print "Comparison with reference values of W_l_hat" +print " [Table I in P. Steinhardt, D. Nelson, and M. Ronchetti, " +print " Phys. Rev. B 28, 784 (1983).]" +print " " + +variable w4hatref equal 0.159317 +variable w6hatref equal 0.013161 +variable w8hatref equal -0.058455 +variable w10hatref equal -0.090130 + +variable w4hat equal c_avwlhat[2] +variable w6hat equal c_avwlhat[3] +variable w8hat equal c_avwlhat[4] +variable w10hat equal c_avwlhat[5] + +print "w4hat = $(v_w4hat:%10.6f) delta = $(v_w4hat-v_w4hatref:%10.6f)" +print "w6hat = $(v_w6hat:%10.6f) delta = $(v_w6hat-v_w6hatref:%10.6f)" +print "w8hat = $(v_w8hat:%10.6f) delta = $(v_w8hat-v_w8hatref:%10.6f)" +print "w10hat = $(v_w10hat:%10.6f) delta = $(v_w10hat-v_w10hatref:%10.6f)" +print " " +print "*******************************************************************" +print " " diff --git a/examples/steinhardt/in.fcc b/examples/steinhardt/in.fcc new file mode 100644 index 0000000000000000000000000000000000000000..6d2775d0bb55dd8a011ddff177a921f8af9943f3 --- /dev/null +++ b/examples/steinhardt/in.fcc @@ -0,0 +1,88 @@ +# Steinhardt-Nelson bond orientational order parameters for FCC + +variable rcut equal 3.0 + +boundary p p p + +atom_style atomic +neighbor 0.3 bin +neigh_modify delay 5 + +# create geometry + +lattice fcc 1.0 +region box block 0 3 0 3 0 3 +create_box 1 box +create_atoms 1 box + +mass 1 1.0 + +# LJ potentials + +pair_style lj/cut ${rcut} +pair_coeff * * 1.0 1.0 ${rcut} + +# 12 neighbors, perfect crystal + +compute qlwlhat all orientorder/atom wl/hat yes +compute avql all reduce ave c_qlwlhat[1] c_qlwlhat[2] c_qlwlhat[3] c_qlwlhat[4] c_qlwlhat[5] +compute avwlhat all reduce ave c_qlwlhat[6] c_qlwlhat[7] c_qlwlhat[8] c_qlwlhat[9] c_qlwlhat[10] + +thermo_style custom step temp epair etotal c_avql[*] c_avwlhat[*] + +run 0 + +# check Q_l values + +print " " +print "*******************************************************************" +print " " +print "Comparison with reference values of Q_l " +print " [Table I in W. Mickel, S. C. Kapfer," +print " G. E. Schroeder-Turkand, K. Mecke, " +print " J. Chem. Phys. 138, 044501 (2013).]" +print " " + +variable q4ref equal 0.190 +variable q6ref equal 0.575 +variable q8ref equal 0.404 +variable q10ref equal 0.013 +variable q12ref equal 0.600 + +variable q4 equal c_avql[1] +variable q6 equal c_avql[2] +variable q8 equal c_avql[3] +variable q10 equal c_avql[4] +variable q12 equal c_avql[5] + +print "q4 = $(v_q4:%10.6f) delta = $(v_q4-v_q4ref:%10.4f)" +print "q6 = $(v_q6:%10.6f) delta = $(v_q6-v_q6ref:%10.4f)" +print "q8 = $(v_q8:%10.6f) delta = $(v_q8-v_q8ref:%10.4f)" +print "q10 = $(v_q10:%10.6f) delta = $(v_q10-v_q10ref:%10.4f)" +print "q12 = $(v_q12:%10.6f) delta = $(v_q12-v_q12ref:%10.4f)" + +# check W_l_hat values + +print " " +print "Comparison with reference values of W_l_hat" +print " [Table I in P. Steinhardt, D. Nelson, and M. Ronchetti, " +print " Phys. Rev. B 28, 784 (1983).]" +print " " + +variable w4hatref equal -0.159316 +variable w6hatref equal -0.013161 +variable w8hatref equal 0.058454 +variable w10hatref equal -0.090128 + +variable w4hat equal c_avwlhat[1] +variable w6hat equal c_avwlhat[2] +variable w8hat equal c_avwlhat[3] +variable w10hat equal c_avwlhat[4] + +print "w4hat = $(v_w4hat:%10.6f) delta = $(v_w4hat-v_w4hatref:%10.6f)" +print "w6hat = $(v_w6hat:%10.6f) delta = $(v_w6hat-v_w6hatref:%10.6f)" +print "w8hat = $(v_w8hat:%10.6f) delta = $(v_w8hat-v_w8hatref:%10.6f)" +print "w10hat = $(v_w10hat:%10.6f) delta = $(v_w10hat-v_w10hatref:%10.6f)" +print " " +print "*******************************************************************" +print " " diff --git a/examples/steinhardt/in.icos b/examples/steinhardt/in.icos new file mode 100644 index 0000000000000000000000000000000000000000..d0d61a902db44ca43876cdc762de42bb7c2a1ab3 --- /dev/null +++ b/examples/steinhardt/in.icos @@ -0,0 +1,106 @@ +# Steinhardt-Nelson bond orientational order parameters for icosahedral cluster +# W_6_hat is sensitive to icosohedral order + +variable rcut equal 1.2 # a bit bigger than LJ Rmin +variable rcutred equal 0.75 # a bit bigger than 1/sqrt(2) + +# create a perfect fcc crystallite + +atom_style atomic +boundary s s s +lattice fcc 1.0 # neighbors at LJ Rmin +region box block 0 2 0 2 0 2 +create_box 1 box +create_atoms 1 box +mass 1 1.0 + +region centralatom sphere 1 1 1 0.0 side in +group centralatom region centralatom + +region mysphere sphere 1 1 1 ${rcutred} side out +delete_atoms region mysphere + +# LJ potential + +pair_style lj/cut 100.0 +pair_coeff * * 1.0 1.0 100.0 + +# define output for central atom + +compute qlwlhat all orientorder/atom wl/hat yes cutoff ${rcut} nnn NULL +compute avql centralatom reduce ave c_qlwlhat[1] c_qlwlhat[2] c_qlwlhat[3] c_qlwlhat[4] c_qlwlhat[5] +compute avwlhat centralatom reduce ave c_qlwlhat[6] c_qlwlhat[7] c_qlwlhat[8] c_qlwlhat[9] c_qlwlhat[10] +variable q6 equal c_avql[2] +variable w6hat equal c_avwlhat[2] + +compute mype all pe/atom +compute centralatompe centralatom reduce ave c_mype + +# gently equilibrate the crystallite + +velocity all create 0.001 482748 +fix 1 all nve +neighbor 0.3 bin +neigh_modify every 1 check no delay 0 +timestep 0.003 +thermo_style custom step temp epair etotal c_centralatompe v_q6 v_w6hat +thermo 10 + +run 10 + +# quench to icosehedral cluster + +minimize 1.0e-10 1.0e-6 100 1000 + +# check Q_l values + +print " " +print "*******************************************************************" +print " " +print "Comparison with reference values of Q_l " +print " [Table I in W. Mickel, S. C. Kapfer," +print " G. E. Schroeder-Turkand, K. Mecke, " +print " J. Chem. Phys. 138, 044501 (2013).]" +print " " + +variable q4ref equal 0.0 +variable q6ref equal 0.663 +variable q8ref equal 0.0 +variable q10ref equal 0.363 +variable q12ref equal 0.585 + +variable q4 equal c_avql[1] +variable q6 equal c_avql[2] +variable q8 equal c_avql[3] +variable q10 equal c_avql[4] +variable q12 equal c_avql[5] + +print "q4 = $(v_q4:%10.6f) delta = $(v_q4-v_q4ref:%10.4f)" +print "q6 = $(v_q6:%10.6f) delta = $(v_q6-v_q6ref:%10.4f)" +print "q8 = $(v_q8:%10.6f) delta = $(v_q8-v_q8ref:%10.4f)" +print "q10 = $(v_q10:%10.6f) delta = $(v_q10-v_q10ref:%10.4f)" +print "q12 = $(v_q12:%10.6f) delta = $(v_q12-v_q12ref:%10.4f)" + +# check W_l_hat values + +print " " +print "Comparison with reference values of W_l_hat" +print " [Table I in P. Steinhardt, D. Nelson, and M. Ronchetti, " +print " Phys. Rev. B 28, 784 (1983).]" +print " " + +variable w6hatref equal -0.169754 +variable w10hatref equal -0.093967 + +variable w4hat equal c_avwlhat[1] +variable w6hat equal c_avwlhat[2] +variable w8hat equal c_avwlhat[3] +variable w10hat equal c_avwlhat[4] +variable w12hat equal c_avwlhat[5] + +print "w6hat = $(v_w6hat:%10.6f) delta = $(v_w6hat-v_w6hatref:%10.6f)" +print "w10hat = $(v_w10hat:%10.6f) delta = $(v_w10hat-v_w10hatref:%10.6f)" +print " " +print "*******************************************************************" +print " " + diff --git a/examples/steinhardt/log.13Sept18.bcc.g++.1 b/examples/steinhardt/log.13Sept18.bcc.g++.1 new file mode 100644 index 0000000000000000000000000000000000000000..b0a82fca90479010b9fe9d9e6d912d62d29d447e --- /dev/null +++ b/examples/steinhardt/log.13Sept18.bcc.g++.1 @@ -0,0 +1,176 @@ +LAMMPS (7 Aug 2019) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:93) + using 1 OpenMP thread(s) per MPI task +# Steinhardt-Nelson bond orientational order parameters for BCC + +variable rcut equal 3.0 + +boundary p p p + +atom_style atomic +neighbor 0.3 bin +neigh_modify delay 5 + +# create geometry + +lattice bcc 1.0 +Lattice spacing in x,y,z = 1.25992 1.25992 1.25992 +region box block 0 3 0 3 0 3 +create_box 1 box +Created orthogonal box = (0 0 0) to (3.77976 3.77976 3.77976) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 54 atoms + create_atoms CPU = 0.000282049 secs + +mass 1 1.0 + +# LJ potentials + +pair_style lj/cut ${rcut} +pair_style lj/cut 3 +pair_coeff * * 1.0 1.0 ${rcut} +pair_coeff * * 1.0 1.0 3 + +# 14 neighbors, perfect crystal + +compute qlwlhat all orientorder/atom degrees 6 2 4 6 8 10 12 nnn 14 wl/hat yes +compute avql all reduce ave c_qlwlhat[1] c_qlwlhat[2] c_qlwlhat[3] c_qlwlhat[4] c_qlwlhat[5] c_qlwlhat[6] +compute avwlhat all reduce ave c_qlwlhat[7] c_qlwlhat[8] c_qlwlhat[9] c_qlwlhat[10] c_qlwlhat[11] c_qlwlhat[12] + +thermo_style custom step temp epair etotal c_avql[*] c_avwlhat[*] + +run 0 +WARNING: No fixes defined, atoms won't move (../verlet.cpp:52) +Neighbor list info ... + update every 1 steps, delay 5 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 3.3 + ghost atom cutoff = 3.3 + binsize = 1.65, bins = 3 3 3 + 2 neighbor lists, perpetual/occasional/extra = 1 1 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard + (2) compute orientorder/atom, occasional + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.746 | 3.746 | 3.746 Mbytes +Step Temp E_pair TotEng c_avql[1] c_avql[2] c_avql[3] c_avql[4] c_avql[5] c_avql[6] c_avwlhat[1] c_avwlhat[2] c_avwlhat[3] c_avwlhat[4] c_avwlhat[5] c_avwlhat[6] + 0 0 -7.8104466 -7.8104466 8.6570408e-17 0.036369648 0.51068823 0.42932247 0.19519122 0.40479919 0 0.15931737 0.013160601 0.058454791 -0.090130212 -0.049573639 +Loop time of 9.53674e-07 on 1 procs for 0 steps with 54 atoms + +209.7% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 9.537e-07 | | |100.00 + +Nlocal: 54 ave 54 max 54 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1187 ave 1187 max 1187 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 4536 ave 4536 max 4536 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 9072 ave 9072 max 9072 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 9072 +Ave neighs/atom = 168 +Neighbor list builds = 0 +Dangerous builds = 0 + +# check Q_l values + +print " " + +print "*******************************************************************" +******************************************************************* +print " " + +print "Comparison with reference values of Q_l " +Comparison with reference values of Q_l +print " [Table I in W. Mickel, S. C. Kapfer," + [Table I in W. Mickel, S. C. Kapfer, +print " G. E. Schroeder-Turkand, K. Mecke, " + G. E. Schroeder-Turkand, K. Mecke, +print " J. Chem. Phys. 138, 044501 (2013).]" + J. Chem. Phys. 138, 044501 (2013).] +print " " + + +variable q2ref equal 0.0 +variable q4ref equal 0.036 +variable q6ref equal 0.511 +variable q8ref equal 0.429 +variable q10ref equal 0.195 +variable q12ref equal 0.405 + +variable q2 equal c_avql[1] +variable q4 equal c_avql[2] +variable q6 equal c_avql[3] +variable q8 equal c_avql[4] +variable q10 equal c_avql[5] +variable q12 equal c_avql[6] + +print "q2 = $(v_q2:%10.6f) delta = $(v_q2-v_q2ref:%10.4f)" +q2 = 0.000000 delta = 0.0000 +print "q4 = $(v_q4:%10.6f) delta = $(v_q4-v_q4ref:%10.4f)" +q4 = 0.036370 delta = 0.0004 +print "q6 = $(v_q6:%10.6f) delta = $(v_q6-v_q6ref:%10.4f)" +q6 = 0.510688 delta = -0.0003 +print "q8 = $(v_q8:%10.6f) delta = $(v_q8-v_q8ref:%10.4f)" +q8 = 0.429322 delta = 0.0003 +print "q10 = $(v_q10:%10.6f) delta = $(v_q10-v_q10ref:%10.4f)" +q10 = 0.195191 delta = 0.0002 +print "q12 = $(v_q12:%10.6f) delta = $(v_q12-v_q12ref:%10.4f)" +q12 = 0.404799 delta = -0.0002 + +# check W_l_hat values + +print " " + +print "Comparison with reference values of W_l_hat" +Comparison with reference values of W_l_hat +print " [Table I in P. Steinhardt, D. Nelson, and M. Ronchetti, " + [Table I in P. Steinhardt, D. Nelson, and M. Ronchetti, +print " Phys. Rev. B 28, 784 (1983).]" + Phys. Rev. B 28, 784 (1983).] +print " " + + +variable w4hatref equal 0.159317 +variable w6hatref equal 0.013161 +variable w8hatref equal -0.058455 +variable w10hatref equal -0.090130 + +variable w4hat equal c_avwlhat[2] +variable w6hat equal c_avwlhat[3] +variable w8hat equal c_avwlhat[4] +variable w10hat equal c_avwlhat[5] + +print "w4hat = $(v_w4hat:%10.6f) delta = $(v_w4hat-v_w4hatref:%10.6f)" +w4hat = 0.159317 delta = 0.000000 +print "w6hat = $(v_w6hat:%10.6f) delta = $(v_w6hat-v_w6hatref:%10.6f)" +w6hat = 0.013161 delta = -0.000000 +print "w8hat = $(v_w8hat:%10.6f) delta = $(v_w8hat-v_w8hatref:%10.6f)" +w8hat = 0.058455 delta = 0.116910 +print "w10hat = $(v_w10hat:%10.6f) delta = $(v_w10hat-v_w10hatref:%10.6f)" +w10hat = -0.090130 delta = -0.000000 +print " " + +print "*******************************************************************" +******************************************************************* +print " " + +Total wall time: 0:00:00 diff --git a/examples/steinhardt/log.13Sept18.bcc.g++.4 b/examples/steinhardt/log.13Sept18.bcc.g++.4 new file mode 100644 index 0000000000000000000000000000000000000000..ee1f0c69c1e7389ffc328a5f96799439861f2ddd --- /dev/null +++ b/examples/steinhardt/log.13Sept18.bcc.g++.4 @@ -0,0 +1,176 @@ +LAMMPS (7 Aug 2019) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:93) + using 1 OpenMP thread(s) per MPI task +# Steinhardt-Nelson bond orientational order parameters for BCC + +variable rcut equal 3.0 + +boundary p p p + +atom_style atomic +neighbor 0.3 bin +neigh_modify delay 5 + +# create geometry + +lattice bcc 1.0 +Lattice spacing in x,y,z = 1.25992 1.25992 1.25992 +region box block 0 3 0 3 0 3 +create_box 1 box +Created orthogonal box = (0 0 0) to (3.77976 3.77976 3.77976) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 54 atoms + create_atoms CPU = 0.000533104 secs + +mass 1 1.0 + +# LJ potentials + +pair_style lj/cut ${rcut} +pair_style lj/cut 3 +pair_coeff * * 1.0 1.0 ${rcut} +pair_coeff * * 1.0 1.0 3 + +# 14 neighbors, perfect crystal + +compute qlwlhat all orientorder/atom degrees 6 2 4 6 8 10 12 nnn 14 wl/hat yes +compute avql all reduce ave c_qlwlhat[1] c_qlwlhat[2] c_qlwlhat[3] c_qlwlhat[4] c_qlwlhat[5] c_qlwlhat[6] +compute avwlhat all reduce ave c_qlwlhat[7] c_qlwlhat[8] c_qlwlhat[9] c_qlwlhat[10] c_qlwlhat[11] c_qlwlhat[12] + +thermo_style custom step temp epair etotal c_avql[*] c_avwlhat[*] + +run 0 +WARNING: No fixes defined, atoms won't move (../verlet.cpp:52) +Neighbor list info ... + update every 1 steps, delay 5 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 3.3 + ghost atom cutoff = 3.3 + binsize = 1.65, bins = 3 3 3 + 2 neighbor lists, perpetual/occasional/extra = 1 1 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard + (2) compute orientorder/atom, occasional + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.722 | 3.722 | 3.722 Mbytes +Step Temp E_pair TotEng c_avql[1] c_avql[2] c_avql[3] c_avql[4] c_avql[5] c_avql[6] c_avwlhat[1] c_avwlhat[2] c_avwlhat[3] c_avwlhat[4] c_avwlhat[5] c_avwlhat[6] + 0 0 -7.8104466 -7.8104466 8.6382997e-17 0.036369648 0.51068823 0.42932247 0.19519122 0.40479919 0 0.15931737 0.013160601 0.058454791 -0.090130212 -0.049573639 +Loop time of 3.99351e-06 on 4 procs for 0 steps with 54 atoms + +87.6% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 3.994e-06 | | |100.00 + +Nlocal: 13.5 ave 15 max 12 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 819.5 ave 821 max 818 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 1134 ave 1260 max 1008 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +FullNghs: 2268 ave 2520 max 2016 min +Histogram: 2 0 0 0 0 0 0 0 0 2 + +Total # of neighbors = 9072 +Ave neighs/atom = 168 +Neighbor list builds = 0 +Dangerous builds = 0 + +# check Q_l values + +print " " + +print "*******************************************************************" +******************************************************************* +print " " + +print "Comparison with reference values of Q_l " +Comparison with reference values of Q_l +print " [Table I in W. Mickel, S. C. Kapfer," + [Table I in W. Mickel, S. C. Kapfer, +print " G. E. Schroeder-Turkand, K. Mecke, " + G. E. Schroeder-Turkand, K. Mecke, +print " J. Chem. Phys. 138, 044501 (2013).]" + J. Chem. Phys. 138, 044501 (2013).] +print " " + + +variable q2ref equal 0.0 +variable q4ref equal 0.036 +variable q6ref equal 0.511 +variable q8ref equal 0.429 +variable q10ref equal 0.195 +variable q12ref equal 0.405 + +variable q2 equal c_avql[1] +variable q4 equal c_avql[2] +variable q6 equal c_avql[3] +variable q8 equal c_avql[4] +variable q10 equal c_avql[5] +variable q12 equal c_avql[6] + +print "q2 = $(v_q2:%10.6f) delta = $(v_q2-v_q2ref:%10.4f)" +q2 = 0.000000 delta = 0.0000 +print "q4 = $(v_q4:%10.6f) delta = $(v_q4-v_q4ref:%10.4f)" +q4 = 0.036370 delta = 0.0004 +print "q6 = $(v_q6:%10.6f) delta = $(v_q6-v_q6ref:%10.4f)" +q6 = 0.510688 delta = -0.0003 +print "q8 = $(v_q8:%10.6f) delta = $(v_q8-v_q8ref:%10.4f)" +q8 = 0.429322 delta = 0.0003 +print "q10 = $(v_q10:%10.6f) delta = $(v_q10-v_q10ref:%10.4f)" +q10 = 0.195191 delta = 0.0002 +print "q12 = $(v_q12:%10.6f) delta = $(v_q12-v_q12ref:%10.4f)" +q12 = 0.404799 delta = -0.0002 + +# check W_l_hat values + +print " " + +print "Comparison with reference values of W_l_hat" +Comparison with reference values of W_l_hat +print " [Table I in P. Steinhardt, D. Nelson, and M. Ronchetti, " + [Table I in P. Steinhardt, D. Nelson, and M. Ronchetti, +print " Phys. Rev. B 28, 784 (1983).]" + Phys. Rev. B 28, 784 (1983).] +print " " + + +variable w4hatref equal 0.159317 +variable w6hatref equal 0.013161 +variable w8hatref equal -0.058455 +variable w10hatref equal -0.090130 + +variable w4hat equal c_avwlhat[2] +variable w6hat equal c_avwlhat[3] +variable w8hat equal c_avwlhat[4] +variable w10hat equal c_avwlhat[5] + +print "w4hat = $(v_w4hat:%10.6f) delta = $(v_w4hat-v_w4hatref:%10.6f)" +w4hat = 0.159317 delta = 0.000000 +print "w6hat = $(v_w6hat:%10.6f) delta = $(v_w6hat-v_w6hatref:%10.6f)" +w6hat = 0.013161 delta = -0.000000 +print "w8hat = $(v_w8hat:%10.6f) delta = $(v_w8hat-v_w8hatref:%10.6f)" +w8hat = 0.058455 delta = 0.116910 +print "w10hat = $(v_w10hat:%10.6f) delta = $(v_w10hat-v_w10hatref:%10.6f)" +w10hat = -0.090130 delta = -0.000000 +print " " + +print "*******************************************************************" +******************************************************************* +print " " + +Total wall time: 0:00:00 diff --git a/examples/steinhardt/log.13Sept18.fcc.g++.1 b/examples/steinhardt/log.13Sept18.fcc.g++.1 new file mode 100644 index 0000000000000000000000000000000000000000..a34a33d7b1419f9916fe83958f33703c3a7cc779 --- /dev/null +++ b/examples/steinhardt/log.13Sept18.fcc.g++.1 @@ -0,0 +1,172 @@ +LAMMPS (7 Aug 2019) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:93) + using 1 OpenMP thread(s) per MPI task +# Steinhardt-Nelson bond orientational order parameters for FCC + +variable rcut equal 3.0 + +boundary p p p + +atom_style atomic +neighbor 0.3 bin +neigh_modify delay 5 + +# create geometry + +lattice fcc 1.0 +Lattice spacing in x,y,z = 1.5874 1.5874 1.5874 +region box block 0 3 0 3 0 3 +create_box 1 box +Created orthogonal box = (0 0 0) to (4.7622 4.7622 4.7622) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 108 atoms + create_atoms CPU = 0.000289917 secs + +mass 1 1.0 + +# LJ potentials + +pair_style lj/cut ${rcut} +pair_style lj/cut 3 +pair_coeff * * 1.0 1.0 ${rcut} +pair_coeff * * 1.0 1.0 3 + +# 12 neighbors, perfect crystal + +compute qlwlhat all orientorder/atom wl/hat yes +compute avql all reduce ave c_qlwlhat[1] c_qlwlhat[2] c_qlwlhat[3] c_qlwlhat[4] c_qlwlhat[5] +compute avwlhat all reduce ave c_qlwlhat[6] c_qlwlhat[7] c_qlwlhat[8] c_qlwlhat[9] c_qlwlhat[10] + +thermo_style custom step temp epair etotal c_avql[*] c_avwlhat[*] + +run 0 +WARNING: No fixes defined, atoms won't move (../verlet.cpp:52) +Neighbor list info ... + update every 1 steps, delay 5 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 3.3 + ghost atom cutoff = 3.3 + binsize = 1.65, bins = 3 3 3 + 2 neighbor lists, perpetual/occasional/extra = 1 1 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard + (2) compute orientorder/atom, occasional + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.767 | 3.767 | 3.767 Mbytes +Step Temp E_pair TotEng c_avql[1] c_avql[2] c_avql[3] c_avql[4] c_avql[5] c_avwlhat[1] c_avwlhat[2] c_avwlhat[3] c_avwlhat[4] c_avwlhat[5] + 0 0 -8.1295091 -8.1295091 0.19094065 0.57452426 0.40391456 0.012857043 0.60008302 -0.15931737 -0.013160601 0.058454791 -0.090130212 0.087390889 +Loop time of 9.53674e-07 on 1 procs for 0 steps with 108 atoms + +209.7% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 9.537e-07 | | |100.00 + +Nlocal: 108 ave 108 max 108 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1580 ave 1580 max 1580 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 7560 ave 7560 max 7560 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 15120 ave 15120 max 15120 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 15120 +Ave neighs/atom = 140 +Neighbor list builds = 0 +Dangerous builds = 0 + +# check Q_l values + +print " " + +print "*******************************************************************" +******************************************************************* +print " " + +print "Comparison with reference values of Q_l " +Comparison with reference values of Q_l +print " [Table I in W. Mickel, S. C. Kapfer," + [Table I in W. Mickel, S. C. Kapfer, +print " G. E. Schroeder-Turkand, K. Mecke, " + G. E. Schroeder-Turkand, K. Mecke, +print " J. Chem. Phys. 138, 044501 (2013).]" + J. Chem. Phys. 138, 044501 (2013).] +print " " + + +variable q4ref equal 0.190 +variable q6ref equal 0.575 +variable q8ref equal 0.404 +variable q10ref equal 0.013 +variable q12ref equal 0.600 + +variable q4 equal c_avql[1] +variable q6 equal c_avql[2] +variable q8 equal c_avql[3] +variable q10 equal c_avql[4] +variable q12 equal c_avql[5] + +print "q4 = $(v_q4:%10.6f) delta = $(v_q4-v_q4ref:%10.4f)" +q4 = 0.190941 delta = 0.0009 +print "q6 = $(v_q6:%10.6f) delta = $(v_q6-v_q6ref:%10.4f)" +q6 = 0.574524 delta = -0.0005 +print "q8 = $(v_q8:%10.6f) delta = $(v_q8-v_q8ref:%10.4f)" +q8 = 0.403915 delta = -0.0001 +print "q10 = $(v_q10:%10.6f) delta = $(v_q10-v_q10ref:%10.4f)" +q10 = 0.012857 delta = -0.0001 +print "q12 = $(v_q12:%10.6f) delta = $(v_q12-v_q12ref:%10.4f)" +q12 = 0.600083 delta = 0.0001 + +# check W_l_hat values + +print " " + +print "Comparison with reference values of W_l_hat" +Comparison with reference values of W_l_hat +print " [Table I in P. Steinhardt, D. Nelson, and M. Ronchetti, " + [Table I in P. Steinhardt, D. Nelson, and M. Ronchetti, +print " Phys. Rev. B 28, 784 (1983).]" + Phys. Rev. B 28, 784 (1983).] +print " " + + +variable w4hatref equal -0.159316 +variable w6hatref equal -0.013161 +variable w8hatref equal 0.058454 +variable w10hatref equal -0.090128 + +variable w4hat equal c_avwlhat[1] +variable w6hat equal c_avwlhat[2] +variable w8hat equal c_avwlhat[3] +variable w10hat equal c_avwlhat[4] + +print "w4hat = $(v_w4hat:%10.6f) delta = $(v_w4hat-v_w4hatref:%10.6f)" +w4hat = -0.159317 delta = -0.000001 +print "w6hat = $(v_w6hat:%10.6f) delta = $(v_w6hat-v_w6hatref:%10.6f)" +w6hat = -0.013161 delta = 0.000000 +print "w8hat = $(v_w8hat:%10.6f) delta = $(v_w8hat-v_w8hatref:%10.6f)" +w8hat = 0.058455 delta = 0.000001 +print "w10hat = $(v_w10hat:%10.6f) delta = $(v_w10hat-v_w10hatref:%10.6f)" +w10hat = -0.090130 delta = -0.000002 +print " " + +print "*******************************************************************" +******************************************************************* +print " " + +Total wall time: 0:00:00 diff --git a/examples/steinhardt/log.13Sept18.fcc.g++.4 b/examples/steinhardt/log.13Sept18.fcc.g++.4 new file mode 100644 index 0000000000000000000000000000000000000000..8573488be62467ca3f799c142d474ed7ac05572e --- /dev/null +++ b/examples/steinhardt/log.13Sept18.fcc.g++.4 @@ -0,0 +1,172 @@ +LAMMPS (7 Aug 2019) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:93) + using 1 OpenMP thread(s) per MPI task +# Steinhardt-Nelson bond orientational order parameters for FCC + +variable rcut equal 3.0 + +boundary p p p + +atom_style atomic +neighbor 0.3 bin +neigh_modify delay 5 + +# create geometry + +lattice fcc 1.0 +Lattice spacing in x,y,z = 1.5874 1.5874 1.5874 +region box block 0 3 0 3 0 3 +create_box 1 box +Created orthogonal box = (0 0 0) to (4.7622 4.7622 4.7622) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 108 atoms + create_atoms CPU = 0.000549078 secs + +mass 1 1.0 + +# LJ potentials + +pair_style lj/cut ${rcut} +pair_style lj/cut 3 +pair_coeff * * 1.0 1.0 ${rcut} +pair_coeff * * 1.0 1.0 3 + +# 12 neighbors, perfect crystal + +compute qlwlhat all orientorder/atom wl/hat yes +compute avql all reduce ave c_qlwlhat[1] c_qlwlhat[2] c_qlwlhat[3] c_qlwlhat[4] c_qlwlhat[5] +compute avwlhat all reduce ave c_qlwlhat[6] c_qlwlhat[7] c_qlwlhat[8] c_qlwlhat[9] c_qlwlhat[10] + +thermo_style custom step temp epair etotal c_avql[*] c_avwlhat[*] + +run 0 +WARNING: No fixes defined, atoms won't move (../verlet.cpp:52) +Neighbor list info ... + update every 1 steps, delay 5 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 3.3 + ghost atom cutoff = 3.3 + binsize = 1.65, bins = 3 3 3 + 2 neighbor lists, perpetual/occasional/extra = 1 1 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard + (2) compute orientorder/atom, occasional + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.737 | 3.737 | 3.737 Mbytes +Step Temp E_pair TotEng c_avql[1] c_avql[2] c_avql[3] c_avql[4] c_avql[5] c_avwlhat[1] c_avwlhat[2] c_avwlhat[3] c_avwlhat[4] c_avwlhat[5] + 0 0 -8.1295091 -8.1295091 0.19094065 0.57452426 0.40391456 0.012857043 0.60008302 -0.15931737 -0.013160601 0.058454791 -0.090130212 0.087390889 +Loop time of 3.09944e-06 on 4 procs for 0 steps with 108 atoms + +88.7% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 3.099e-06 | | |100.00 + +Nlocal: 27 ave 27 max 27 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 1053 ave 1053 max 1053 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 1890 ave 1890 max 1890 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 3780 ave 3780 max 3780 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 15120 +Ave neighs/atom = 140 +Neighbor list builds = 0 +Dangerous builds = 0 + +# check Q_l values + +print " " + +print "*******************************************************************" +******************************************************************* +print " " + +print "Comparison with reference values of Q_l " +Comparison with reference values of Q_l +print " [Table I in W. Mickel, S. C. Kapfer," + [Table I in W. Mickel, S. C. Kapfer, +print " G. E. Schroeder-Turkand, K. Mecke, " + G. E. Schroeder-Turkand, K. Mecke, +print " J. Chem. Phys. 138, 044501 (2013).]" + J. Chem. Phys. 138, 044501 (2013).] +print " " + + +variable q4ref equal 0.190 +variable q6ref equal 0.575 +variable q8ref equal 0.404 +variable q10ref equal 0.013 +variable q12ref equal 0.600 + +variable q4 equal c_avql[1] +variable q6 equal c_avql[2] +variable q8 equal c_avql[3] +variable q10 equal c_avql[4] +variable q12 equal c_avql[5] + +print "q4 = $(v_q4:%10.6f) delta = $(v_q4-v_q4ref:%10.4f)" +q4 = 0.190941 delta = 0.0009 +print "q6 = $(v_q6:%10.6f) delta = $(v_q6-v_q6ref:%10.4f)" +q6 = 0.574524 delta = -0.0005 +print "q8 = $(v_q8:%10.6f) delta = $(v_q8-v_q8ref:%10.4f)" +q8 = 0.403915 delta = -0.0001 +print "q10 = $(v_q10:%10.6f) delta = $(v_q10-v_q10ref:%10.4f)" +q10 = 0.012857 delta = -0.0001 +print "q12 = $(v_q12:%10.6f) delta = $(v_q12-v_q12ref:%10.4f)" +q12 = 0.600083 delta = 0.0001 + +# check W_l_hat values + +print " " + +print "Comparison with reference values of W_l_hat" +Comparison with reference values of W_l_hat +print " [Table I in P. Steinhardt, D. Nelson, and M. Ronchetti, " + [Table I in P. Steinhardt, D. Nelson, and M. Ronchetti, +print " Phys. Rev. B 28, 784 (1983).]" + Phys. Rev. B 28, 784 (1983).] +print " " + + +variable w4hatref equal -0.159316 +variable w6hatref equal -0.013161 +variable w8hatref equal 0.058454 +variable w10hatref equal -0.090128 + +variable w4hat equal c_avwlhat[1] +variable w6hat equal c_avwlhat[2] +variable w8hat equal c_avwlhat[3] +variable w10hat equal c_avwlhat[4] + +print "w4hat = $(v_w4hat:%10.6f) delta = $(v_w4hat-v_w4hatref:%10.6f)" +w4hat = -0.159317 delta = -0.000001 +print "w6hat = $(v_w6hat:%10.6f) delta = $(v_w6hat-v_w6hatref:%10.6f)" +w6hat = -0.013161 delta = 0.000000 +print "w8hat = $(v_w8hat:%10.6f) delta = $(v_w8hat-v_w8hatref:%10.6f)" +w8hat = 0.058455 delta = 0.000001 +print "w10hat = $(v_w10hat:%10.6f) delta = $(v_w10hat-v_w10hatref:%10.6f)" +w10hat = -0.090130 delta = -0.000002 +print " " + +print "*******************************************************************" +******************************************************************* +print " " + +Total wall time: 0:00:00 diff --git a/examples/steinhardt/log.13Sept18.icos.g++.1 b/examples/steinhardt/log.13Sept18.icos.g++.1 new file mode 100644 index 0000000000000000000000000000000000000000..f42fd346db45e270cfe14aaa5ec032c72a5e058f --- /dev/null +++ b/examples/steinhardt/log.13Sept18.icos.g++.1 @@ -0,0 +1,235 @@ +LAMMPS (7 Aug 2019) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:93) + using 1 OpenMP thread(s) per MPI task +# Steinhardt-Nelson bond orientational order parameters for icosahedral cluster +# W_6_hat is sensitive to icosohedral order + +variable rcut equal 1.2 # a bit bigger than LJ Rmin +variable rcutred equal 0.75 # a bit bigger than 1/sqrt(2) + +# create a perfect fcc crystallite + +atom_style atomic +boundary s s s +lattice fcc 1.0 # neighbors at LJ Rmin +Lattice spacing in x,y,z = 1.5874 1.5874 1.5874 +region box block 0 2 0 2 0 2 +create_box 1 box +Created orthogonal box = (0 0 0) to (3.1748 3.1748 3.1748) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 63 atoms + create_atoms CPU = 0.000341177 secs +mass 1 1.0 + +region centralatom sphere 1 1 1 0.0 side in +group centralatom region centralatom +1 atoms in group centralatom + +region mysphere sphere 1 1 1 ${rcutred} side out +region mysphere sphere 1 1 1 0.75 side out +delete_atoms region mysphere +Deleted 50 atoms, new total = 13 + +# LJ potential + +pair_style lj/cut 100.0 +pair_coeff * * 1.0 1.0 100.0 + +# define output for central atom + +compute qlwlhat all orientorder/atom wl/hat yes cutoff ${rcut} nnn NULL +compute qlwlhat all orientorder/atom wl/hat yes cutoff 1.2 nnn NULL +compute avql centralatom reduce ave c_qlwlhat[1] c_qlwlhat[2] c_qlwlhat[3] c_qlwlhat[4] c_qlwlhat[5] +compute avwlhat centralatom reduce ave c_qlwlhat[6] c_qlwlhat[7] c_qlwlhat[8] c_qlwlhat[9] c_qlwlhat[10] +variable q6 equal c_avql[2] +variable w6hat equal c_avwlhat[2] + +compute mype all pe/atom +compute centralatompe centralatom reduce ave c_mype + +# gently equilibrate the crystallite + +velocity all create 0.001 482748 +fix 1 all nve +neighbor 0.3 bin +neigh_modify every 1 check no delay 0 +timestep 0.003 +thermo_style custom step temp epair etotal c_centralatompe v_q6 v_w6hat +thermo 10 + +run 10 +Neighbor list info ... + update every 1 steps, delay 0 steps, check no + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 100.3 + ghost atom cutoff = 100.3 + binsize = 50.15, bins = 1 1 1 + 2 neighbor lists, perpetual/occasional/extra = 1 1 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard + (2) compute orientorder/atom, occasional + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 60.87 | 60.87 | 60.87 Mbytes +Step Temp E_pair TotEng c_centralatompe v_q6 v_w6hat + 0 0.001 -3.134107 -3.1327224 -6 0.57452426 -0.013160601 + 10 0.0021974351 -3.1357656 -3.132723 -5.9995795 0.57450739 -0.013160482 +Loop time of 0.210631 on 1 procs for 10 steps with 13 atoms + +Performance: 12305.887 tau/day, 47.476 timesteps/s +99.5% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 +Neigh | 0.13335 | 0.13335 | 0.13335 | 0.0 | 63.31 +Comm | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.01 +Output | 0.033121 | 0.033121 | 0.033121 | 0.0 | 15.72 +Modify | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.01 +Other | | 0.0441 | | | 20.94 + +Nlocal: 13 ave 13 max 13 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 78 ave 78 max 78 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 156 ave 156 max 156 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 156 +Ave neighs/atom = 12 +Neighbor list builds = 10 +Dangerous builds not checked + +# quench to icosehedral cluster + +minimize 1.0e-10 1.0e-6 100 1000 +WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) +Per MPI rank memory allocation (min/avg/max) = 113 | 113 | 113 Mbytes +Step Temp E_pair TotEng c_centralatompe v_q6 v_w6hat + 10 0.0021974351 -3.1357656 -3.132723 -5.9995795 0.57450739 -0.013160482 + 20 0.0021974351 -3.1449631 -3.1419205 -5.9766502 0.57452794 -0.01317299 + 30 0.0021974351 -3.377441 -3.3743984 -5.6930377 0.65479437 -0.16922776 + 40 0.0021974351 -3.4096335 -3.4065909 -5.6325443 0.66328926 -0.16975382 + 49 0.0021974351 -3.409754 -3.4067114 -5.6323333 0.66332496 -0.16975389 +Loop time of 0.0821278 on 1 procs for 39 steps with 13 atoms + +99.9% CPU use with 1 MPI tasks x 1 OpenMP threads + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -3.13576562743 -3.40975395481 -3.40975395503 + Force two-norm initial, final = 6.44841 0.000945077 + Force max component initial, final = 1.43234 0.000348946 + Final line search alpha, max atom move = 1 0.000348946 + Iterations, force evaluations = 39 94 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.24 +Neigh | 0.024762 | 0.024762 | 0.024762 | 0.0 | 30.15 +Comm | 1.2398e-05 | 1.2398e-05 | 1.2398e-05 | 0.0 | 0.02 +Output | 0.048263 | 0.048263 | 0.048263 | 0.0 | 58.77 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.00889 | | | 10.82 + +Nlocal: 13 ave 13 max 13 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 78 ave 78 max 78 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 156 ave 156 max 156 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 156 +Ave neighs/atom = 12 +Neighbor list builds = 3 +Dangerous builds not checked + +# check Q_l values + +print " " + +print "*******************************************************************" +******************************************************************* +print " " + +print "Comparison with reference values of Q_l " +Comparison with reference values of Q_l +print " [Table I in W. Mickel, S. C. Kapfer," + [Table I in W. Mickel, S. C. Kapfer, +print " G. E. Schroeder-Turkand, K. Mecke, " + G. E. Schroeder-Turkand, K. Mecke, +print " J. Chem. Phys. 138, 044501 (2013).]" + J. Chem. Phys. 138, 044501 (2013).] +print " " + + +variable q4ref equal 0.0 +variable q6ref equal 0.663 +variable q8ref equal 0.0 +variable q10ref equal 0.363 +variable q12ref equal 0.585 + +variable q4 equal c_avql[1] +variable q6 equal c_avql[2] +variable q8 equal c_avql[3] +variable q10 equal c_avql[4] +variable q12 equal c_avql[5] + +print "q4 = $(v_q4:%10.6f) delta = $(v_q4-v_q4ref:%10.4f)" +q4 = 0.000002 delta = 0.0000 +print "q6 = $(v_q6:%10.6f) delta = $(v_q6-v_q6ref:%10.4f)" +q6 = 0.663325 delta = 0.0003 +print "q8 = $(v_q8:%10.6f) delta = $(v_q8-v_q8ref:%10.4f)" +q8 = 0.000003 delta = 0.0000 +print "q10 = $(v_q10:%10.6f) delta = $(v_q10-v_q10ref:%10.4f)" +q10 = 0.362951 delta = -0.0000 +print "q12 = $(v_q12:%10.6f) delta = $(v_q12-v_q12ref:%10.4f)" +q12 = 0.585423 delta = 0.0004 + +# check W_l_hat values + +print " " + +print "Comparison with reference values of W_l_hat" +Comparison with reference values of W_l_hat +print " [Table I in P. Steinhardt, D. Nelson, and M. Ronchetti, " + [Table I in P. Steinhardt, D. Nelson, and M. Ronchetti, +print " Phys. Rev. B 28, 784 (1983).]" + Phys. Rev. B 28, 784 (1983).] +print " " + + +variable w6hatref equal -0.169754 +variable w10hatref equal -0.093967 + +variable w4hat equal c_avwlhat[1] +variable w6hat equal c_avwlhat[2] +variable w8hat equal c_avwlhat[3] +variable w10hat equal c_avwlhat[4] +variable w12hat equal c_avwlhat[5] + +print "w6hat = $(v_w6hat:%10.6f) delta = $(v_w6hat-v_w6hatref:%10.6f)" +w6hat = -0.169754 delta = 0.000000 +print "w10hat = $(v_w10hat:%10.6f) delta = $(v_w10hat-v_w10hatref:%10.6f)" +w10hat = -0.093968 delta = -0.000001 +print " " + +print "*******************************************************************" +******************************************************************* +print " " + + +Total wall time: 0:00:00 diff --git a/examples/steinhardt/log.13Sept18.icos.g++.4 b/examples/steinhardt/log.13Sept18.icos.g++.4 new file mode 100644 index 0000000000000000000000000000000000000000..d64e179c8f5c066301321265cd2b6568d7b29773 --- /dev/null +++ b/examples/steinhardt/log.13Sept18.icos.g++.4 @@ -0,0 +1,235 @@ +LAMMPS (7 Aug 2019) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:93) + using 1 OpenMP thread(s) per MPI task +# Steinhardt-Nelson bond orientational order parameters for icosahedral cluster +# W_6_hat is sensitive to icosohedral order + +variable rcut equal 1.2 # a bit bigger than LJ Rmin +variable rcutred equal 0.75 # a bit bigger than 1/sqrt(2) + +# create a perfect fcc crystallite + +atom_style atomic +boundary s s s +lattice fcc 1.0 # neighbors at LJ Rmin +Lattice spacing in x,y,z = 1.5874 1.5874 1.5874 +region box block 0 2 0 2 0 2 +create_box 1 box +Created orthogonal box = (0 0 0) to (3.1748 3.1748 3.1748) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 63 atoms + create_atoms CPU = 0.000592947 secs +mass 1 1.0 + +region centralatom sphere 1 1 1 0.0 side in +group centralatom region centralatom +1 atoms in group centralatom + +region mysphere sphere 1 1 1 ${rcutred} side out +region mysphere sphere 1 1 1 0.75 side out +delete_atoms region mysphere +Deleted 50 atoms, new total = 13 + +# LJ potential + +pair_style lj/cut 100.0 +pair_coeff * * 1.0 1.0 100.0 + +# define output for central atom + +compute qlwlhat all orientorder/atom wl/hat yes cutoff ${rcut} nnn NULL +compute qlwlhat all orientorder/atom wl/hat yes cutoff 1.2 nnn NULL +compute avql centralatom reduce ave c_qlwlhat[1] c_qlwlhat[2] c_qlwlhat[3] c_qlwlhat[4] c_qlwlhat[5] +compute avwlhat centralatom reduce ave c_qlwlhat[6] c_qlwlhat[7] c_qlwlhat[8] c_qlwlhat[9] c_qlwlhat[10] +variable q6 equal c_avql[2] +variable w6hat equal c_avwlhat[2] + +compute mype all pe/atom +compute centralatompe centralatom reduce ave c_mype + +# gently equilibrate the crystallite + +velocity all create 0.001 482748 +fix 1 all nve +neighbor 0.3 bin +neigh_modify every 1 check no delay 0 +timestep 0.003 +thermo_style custom step temp epair etotal c_centralatompe v_q6 v_w6hat +thermo 10 + +run 10 +Neighbor list info ... + update every 1 steps, delay 0 steps, check no + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 100.3 + ghost atom cutoff = 100.3 + binsize = 50.15, bins = 1 1 1 + 2 neighbor lists, perpetual/occasional/extra = 1 1 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard + (2) compute orientorder/atom, occasional + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 60.76 | 60.76 | 60.76 Mbytes +Step Temp E_pair TotEng c_centralatompe v_q6 v_w6hat + 0 0.001 -3.134107 -3.1327224 -6 0.57452426 -0.013160601 + 10 0.0021821015 -3.1357444 -3.132723 -5.9994885 0.57450756 -0.013160431 +Loop time of 0.15387 on 4 procs for 10 steps with 13 atoms + +Performance: 16845.410 tau/day, 64.990 timesteps/s +99.2% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 9.7752e-06 | 1.7285e-05 | 2.9087e-05 | 0.0 | 0.01 +Neigh | 0.055218 | 0.065482 | 0.073829 | 2.9 | 42.56 +Comm | 0.0061202 | 0.018279 | 0.028283 | 6.3 | 11.88 +Output | 0.020282 | 0.020287 | 0.020298 | 0.0 | 13.18 +Modify | 2.7895e-05 | 2.8968e-05 | 2.9802e-05 | 0.0 | 0.02 +Other | | 0.04978 | | | 32.35 + +Nlocal: 3.25 ave 4 max 2 min +Histogram: 1 0 0 0 0 1 0 0 0 2 +Nghost: 9.75 ave 11 max 9 min +Histogram: 2 0 0 0 0 1 0 0 0 1 +Neighs: 19.5 ave 35 max 7 min +Histogram: 2 0 0 0 0 0 0 1 0 1 +FullNghs: 39 ave 48 max 24 min +Histogram: 1 0 0 0 0 1 0 0 0 2 + +Total # of neighbors = 156 +Ave neighs/atom = 12 +Neighbor list builds = 10 +Dangerous builds not checked + +# quench to icosehedral cluster + +minimize 1.0e-10 1.0e-6 100 1000 +WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) +Per MPI rank memory allocation (min/avg/max) = 112.9 | 112.9 | 112.9 Mbytes +Step Temp E_pair TotEng c_centralatompe v_q6 v_w6hat + 10 0.0021821015 -3.1357444 -3.132723 -5.9994885 0.57450756 -0.013160431 + 20 0.0021821015 -3.1449613 -3.1419399 -5.9764731 0.57452454 -0.01316152 + 30 0.0021821015 -3.3366586 -3.3336372 -5.7717004 0.63679987 -0.16411081 + 40 0.0021821015 -3.4097262 -3.4067048 -5.6321229 0.66331761 -0.16975374 + 49 0.0021821015 -3.409754 -3.4067326 -5.6323347 0.66332496 -0.16975389 +Loop time of 0.0932837 on 4 procs for 39 steps with 13 atoms + +97.2% CPU use with 4 MPI tasks x 1 OpenMP threads + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -3.13574438249 -3.40975395519 -3.40975395529 + Force two-norm initial, final = 6.46606 0.000429142 + Force max component initial, final = 1.45519 0.000196446 + Final line search alpha, max atom move = 1 0.000196446 + Iterations, force evaluations = 39 98 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 5.4121e-05 | 9.0897e-05 | 0.00014281 | 0.0 | 0.10 +Neigh | 0.019662 | 0.02379 | 0.03176 | 3.0 | 25.50 +Comm | 0.0072601 | 0.014304 | 0.019575 | 3.8 | 15.33 +Output | 0.033646 | 0.033654 | 0.03368 | 0.0 | 36.08 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.02144 | | | 22.99 + +Nlocal: 3.25 ave 6 max 1 min +Histogram: 1 0 0 0 2 0 0 0 0 1 +Nghost: 9.75 ave 12 max 7 min +Histogram: 1 0 0 0 0 0 2 0 0 1 +Neighs: 19.5 ave 49 max 1 min +Histogram: 2 0 0 0 1 0 0 0 0 1 +FullNghs: 39 ave 72 max 12 min +Histogram: 1 0 0 0 2 0 0 0 0 1 + +Total # of neighbors = 156 +Ave neighs/atom = 12 +Neighbor list builds = 5 +Dangerous builds not checked + +# check Q_l values + +print " " + +print "*******************************************************************" +******************************************************************* +print " " + +print "Comparison with reference values of Q_l " +Comparison with reference values of Q_l +print " [Table I in W. Mickel, S. C. Kapfer," + [Table I in W. Mickel, S. C. Kapfer, +print " G. E. Schroeder-Turkand, K. Mecke, " + G. E. Schroeder-Turkand, K. Mecke, +print " J. Chem. Phys. 138, 044501 (2013).]" + J. Chem. Phys. 138, 044501 (2013).] +print " " + + +variable q4ref equal 0.0 +variable q6ref equal 0.663 +variable q8ref equal 0.0 +variable q10ref equal 0.363 +variable q12ref equal 0.585 + +variable q4 equal c_avql[1] +variable q6 equal c_avql[2] +variable q8 equal c_avql[3] +variable q10 equal c_avql[4] +variable q12 equal c_avql[5] + +print "q4 = $(v_q4:%10.6f) delta = $(v_q4-v_q4ref:%10.4f)" +q4 = 0.000001 delta = 0.0000 +print "q6 = $(v_q6:%10.6f) delta = $(v_q6-v_q6ref:%10.4f)" +q6 = 0.663325 delta = 0.0003 +print "q8 = $(v_q8:%10.6f) delta = $(v_q8-v_q8ref:%10.4f)" +q8 = 0.000002 delta = 0.0000 +print "q10 = $(v_q10:%10.6f) delta = $(v_q10-v_q10ref:%10.4f)" +q10 = 0.362951 delta = -0.0000 +print "q12 = $(v_q12:%10.6f) delta = $(v_q12-v_q12ref:%10.4f)" +q12 = 0.585423 delta = 0.0004 + +# check W_l_hat values + +print " " + +print "Comparison with reference values of W_l_hat" +Comparison with reference values of W_l_hat +print " [Table I in P. Steinhardt, D. Nelson, and M. Ronchetti, " + [Table I in P. Steinhardt, D. Nelson, and M. Ronchetti, +print " Phys. Rev. B 28, 784 (1983).]" + Phys. Rev. B 28, 784 (1983).] +print " " + + +variable w6hatref equal -0.169754 +variable w10hatref equal -0.093967 + +variable w4hat equal c_avwlhat[1] +variable w6hat equal c_avwlhat[2] +variable w8hat equal c_avwlhat[3] +variable w10hat equal c_avwlhat[4] +variable w12hat equal c_avwlhat[5] + +print "w6hat = $(v_w6hat:%10.6f) delta = $(v_w6hat-v_w6hatref:%10.6f)" +w6hat = -0.169754 delta = 0.000000 +print "w10hat = $(v_w10hat:%10.6f) delta = $(v_w10hat-v_w10hatref:%10.6f)" +w10hat = -0.093968 delta = -0.000001 +print " " + +print "*******************************************************************" +******************************************************************* +print " " + + +Total wall time: 0:00:00 diff --git a/lib/colvars/Makefile.common b/lib/colvars/Makefile.common index e3fa4662e638ef1668a21259f7fb5c021c599e9a..5958765077499b05849dd55d78c0c59b1008cd20 100644 --- a/lib/colvars/Makefile.common +++ b/lib/colvars/Makefile.common @@ -34,6 +34,7 @@ COLVARS_SRCS = \ colvarcomp_coordnums.cpp \ colvarcomp.cpp \ colvarcomp_distances.cpp \ + colvarcomp_gpath.cpp \ colvarcomp_protein.cpp \ colvarcomp_rotations.cpp \ colvar.cpp \ diff --git a/lib/colvars/colvar.cpp b/lib/colvars/colvar.cpp index 723a54ad39b8e7d584aa0d776320388bc290de08..e3676084ac1c5488a9d08ec451a5f82688148768 100644 --- a/lib/colvars/colvar.cpp +++ b/lib/colvars/colvar.cpp @@ -791,6 +791,11 @@ int colvar::init_components(std::string const &conf) "inertia", "inertia"); error_code |= init_components_type(conf, "moment of inertia around an axis", "inertiaZ"); error_code |= init_components_type(conf, "eigenvector", "eigenvector"); + error_code |= init_components_type(conf, "geometrical path collective variables (s)", "gspath"); + error_code |= init_components_type(conf, "geometrical path collective variables (z)", "gzpath"); + error_code |= init_components_type(conf, "linear combination of other collective variables", "subColvar"); + error_code |= init_components_type(conf, "geometrical path collective variables (s) for other CVs", "gspathCV"); + error_code |= init_components_type(conf, "geometrical path collective variables (z) for other CVs", "gzpathCV"); if (!cvcs.size() || (error_code != COLVARS_OK)) { cvm::error("Error: no valid components were provided " @@ -1495,6 +1500,8 @@ int colvar::calc_colvar_properties() // calculate the velocity by finite differences if (cvm::step_relative() == 0) { x_old = x; + v_fdiff.reset(); // Do not pretend we know anything about the actual velocity + // eg. upon restarting. That would require saving v_fdiff or x_old to the state file } else { v_fdiff = fdiff_velocity(x_old, x); v_reported = v_fdiff; @@ -1516,8 +1523,9 @@ int colvar::calc_colvar_properties() x_ext = prev_x_ext; v_ext = prev_v_ext; } - // report the restraint center as "value" + // These position and velocities come from integration at the _previous timestep_ in update_forces_energy() + // But we report values at the beginning of the timestep (value at t=0 on the first timestep) x_reported = x_ext; v_reported = v_ext; // the "total force" with the extended Lagrangian is @@ -1651,8 +1659,6 @@ cvm::real colvar::update_forces_energy() // is equal to the actual coordinate x_ext = x; } - // Report extended value - x_reported = x_ext; } // Now adding the force on the actual colvar (for those biases that @@ -1975,9 +1981,8 @@ std::istream & colvar::read_restart(std::istream &is) } if (is_enabled(f_cv_extended_Lagrangian)) { - if ( !(get_keyval(conf, "extended_x", x_ext, - colvarvalue(x.type()), colvarparse::parse_silent)) && + colvarvalue(x.type()), colvarparse::parse_silent)) || !(get_keyval(conf, "extended_v", v_ext, colvarvalue(x.type()), colvarparse::parse_silent)) ) { cvm::log("Error: restart file does not contain " @@ -2079,11 +2084,11 @@ std::ostream & colvar::write_restart(std::ostream &os) { os << " extended_x " << std::setprecision(cvm::cv_prec) << std::setw(cvm::cv_width) - << x_ext << "\n" + << x_reported << "\n" << " extended_v " << std::setprecision(cvm::cv_prec) << std::setw(cvm::cv_width) - << v_ext << "\n"; + << v_reported << "\n"; } os << "}\n\n"; @@ -2150,7 +2155,6 @@ std::ostream & colvar::write_traj_label(std::ostream & os) std::ostream & colvar::write_traj(std::ostream &os) { os << " "; - if (is_enabled(f_cv_output_value)) { if (is_enabled(f_cv_extended_Lagrangian)) { diff --git a/lib/colvars/colvar.h b/lib/colvars/colvar.h index 74f7fdee5145debd991f7e726a09258e594b4491..e2ab0f3c1d00880a1825555811c40af92686e369 100644 --- a/lib/colvars/colvar.h +++ b/lib/colvars/colvar.h @@ -569,6 +569,14 @@ public: class alpha_dihedrals; class alpha_angles; class dihedPC; + class componentDisabled; + class CartesianBasedPath; + class gspath; + class gzpath; + class linearCombination; + class CVBasedPath; + class gspathCV; + class gzpathCV; // non-scalar components class distance_vec; diff --git a/lib/colvars/colvar_geometricpath.h b/lib/colvars/colvar_geometricpath.h new file mode 100644 index 0000000000000000000000000000000000000000..a7ef7f337c8457e4e27d0b1746ff595e8f84a9e7 --- /dev/null +++ b/lib/colvars/colvar_geometricpath.h @@ -0,0 +1,270 @@ +#ifndef GEOMETRICPATHCV_H +#define GEOMETRICPATHCV_H +// This file is part of the Collective Variables module (Colvars). +// The original version of Colvars and its updates are located at: +// https://github.com/colvars/colvars +// Please update all Colvars source files before making any changes. +// If you wish to distribute your changes, please submit them to the +// Colvars repository at GitHub. + + +#include +#include +#include +#include +#include +#include + +namespace GeometricPathCV { + +enum path_sz {S, Z}; + +template +class GeometricPathBase { +private: + struct doCompareFrameDistance { + doCompareFrameDistance(const GeometricPathBase& obj): m_obj(obj) {} + const GeometricPathBase& m_obj; + bool operator()(const size_t& i1, const size_t& i2) { + return m_obj.frame_distances[i1] < m_obj.frame_distances[i2]; + } + }; +protected: + scalar_type v1v1; + scalar_type v2v2; + scalar_type v3v3; + scalar_type v4v4; + scalar_type v1v3; + scalar_type v1v4; + scalar_type f; + scalar_type dx; + scalar_type s; + scalar_type z; + scalar_type zz; + std::vector v1; + std::vector v2; + std::vector v3; + std::vector v4; + std::vector dfdv1; + std::vector dfdv2; + std::vector dzdv1; + std::vector dzdv2; + std::vector frame_distances; + std::vector frame_index; + bool use_second_closest_frame; + bool use_third_closest_frame; + bool use_z_square; + long min_frame_index_1; + long min_frame_index_2; + long min_frame_index_3; + long sign; + double M; + double m; +public: + GeometricPathBase(size_t vector_size, const element_type& element = element_type(), size_t total_frames = 1, bool p_use_second_closest_frame = true, bool p_use_third_closest_frame = false, bool p_use_z_square = false); + GeometricPathBase(size_t vector_size, const std::vector& elements, size_t total_frames = 1, bool p_use_second_closest_frame = true, bool p_use_third_closest_frame = false, bool p_use_z_square = false); + GeometricPathBase() {} + virtual ~GeometricPathBase() {} + virtual void initialize(size_t vector_size, const element_type& element = element_type(), size_t total_frames = 1, bool p_use_second_closest_frame = true, bool p_use_third_closest_frame = false, bool p_use_z_square = false); + virtual void initialize(size_t vector_size, const std::vector& elements, size_t total_frames = 1, bool p_use_second_closest_frame = true, bool p_use_third_closest_frame = false, bool p_use_z_square = false); + virtual void prepareVectors(); + virtual void updateReferenceDistances(); + virtual void compute(); + virtual void determineClosestFrames(); + virtual void computeValue(); + virtual void computeDerivatives(); +}; + +template +GeometricPathBase::GeometricPathBase(size_t vector_size, const element_type& element, size_t total_frames, bool p_use_second_closest_frame, bool p_use_third_closest_frame, bool p_use_z_square) { + initialize(vector_size, element, total_frames, p_use_second_closest_frame, p_use_third_closest_frame, p_use_z_square); +} + +template +GeometricPathBase::GeometricPathBase(size_t vector_size, const std::vector& elements, size_t total_frames, bool p_use_second_closest_frame, bool p_use_third_closest_frame, bool p_use_z_square) { + initialize(vector_size, elements, total_frames, p_use_second_closest_frame, p_use_third_closest_frame, p_use_z_square); +} + +template +void GeometricPathBase::initialize(size_t vector_size, const element_type& element, size_t total_frames, bool p_use_second_closest_frame, bool p_use_third_closest_frame, bool p_use_z_square) { + v1v1 = scalar_type(); + v2v2 = scalar_type(); + v3v3 = scalar_type(); + v4v4 = scalar_type(); + v1v3 = scalar_type(); + v1v4 = scalar_type(); + f = scalar_type(); + dx = scalar_type(); + z = scalar_type(); + zz = scalar_type(); + sign = 0; + v1.resize(vector_size, element); + v2.resize(vector_size, element); + v3.resize(vector_size, element); + v4.resize(vector_size, element); + dfdv1.resize(vector_size, element); + dfdv2.resize(vector_size, element); + dzdv1.resize(vector_size, element); + dzdv2.resize(vector_size, element); + frame_distances.resize(total_frames); + frame_index.resize(total_frames); + for (size_t i_frame = 0; i_frame < frame_index.size(); ++i_frame) { + frame_index[i_frame] = i_frame; + } + use_second_closest_frame = p_use_second_closest_frame; + use_third_closest_frame = p_use_third_closest_frame; + use_z_square = p_use_z_square; + M = static_cast(total_frames - 1); + m = static_cast(1.0); +} + +template +void GeometricPathBase::initialize(size_t vector_size, const std::vector& elements, size_t total_frames, bool p_use_second_closest_frame, bool p_use_third_closest_frame, bool p_use_z_square) { + v1v1 = scalar_type(); + v2v2 = scalar_type(); + v3v3 = scalar_type(); + v4v4 = scalar_type(); + v1v3 = scalar_type(); + v1v4 = scalar_type(); + f = scalar_type(); + dx = scalar_type(); + z = scalar_type(); + zz = scalar_type(); + sign = 0; + v1 = elements; + v2 = elements; + v3 = elements; + v4 = elements; + dfdv1 = elements; + dfdv2 = elements; + dzdv1 = elements; + dzdv2 = elements; + frame_distances.resize(total_frames); + frame_index.resize(total_frames); + for (size_t i_frame = 0; i_frame < frame_index.size(); ++i_frame) { + frame_index[i_frame] = i_frame; + } + use_second_closest_frame = p_use_second_closest_frame; + use_third_closest_frame = p_use_third_closest_frame; + use_z_square = p_use_z_square; + M = static_cast(total_frames - 1); + m = static_cast(1.0); +} + +template +void GeometricPathBase::prepareVectors() { + std::cout << "Warning: you should not call the prepareVectors() in base class!\n"; + std::cout << std::flush; +} + +template +void GeometricPathBase::updateReferenceDistances() { + std::cout << "Warning: you should not call the updateReferenceDistances() in base class!\n"; + std::cout << std::flush; +} + +template +void GeometricPathBase::compute() { + computeValue(); + computeDerivatives(); +} + +template +void GeometricPathBase::determineClosestFrames() { + // Find the closest and the second closest frames + std::sort(frame_index.begin(), frame_index.end(), doCompareFrameDistance(*this)); + // Determine the sign + sign = static_cast(frame_index[0]) - static_cast(frame_index[1]); + if (sign > 1) { + // sigma(z) is on the left side of the closest frame + sign = 1; + } else if (sign < -1) { + // sigma(z) is on the right side of the closest frame + sign = -1; + } + if (std::abs(static_cast(frame_index[0]) - static_cast(frame_index[1])) > 1) { + std::cout << "Warning: Geometrical pathCV relies on the assumption that the second closest frame is the neighbouring frame\n"; + std::cout << " Please check your configuration or increase restraint on z(σ)\n"; + for (size_t i_frame = 0; i_frame < frame_index.size(); ++i_frame) { + std::cout << "Frame index: " << frame_index[i_frame] << " ; optimal RMSD = " << frame_distances[frame_index[i_frame]] << "\n"; + } + } + min_frame_index_1 = frame_index[0]; // s_m + min_frame_index_2 = use_second_closest_frame ? frame_index[1] : min_frame_index_1 - sign; // s_(m-1) + min_frame_index_3 = use_third_closest_frame ? frame_index[2] : min_frame_index_1 + sign; // s_(m+1) + m = static_cast(frame_index[0]); +} + +template +void GeometricPathBase::computeValue() { + updateReferenceDistances(); + determineClosestFrames(); + prepareVectors(); + v1v1 = scalar_type(); + v2v2 = scalar_type(); + v3v3 = scalar_type(); + v1v3 = scalar_type(); + if (path_type == Z) { + v1v4 = scalar_type(); + v4v4 = scalar_type(); + } + for (size_t i_elem = 0; i_elem < v1.size(); ++i_elem) { + v1v1 += v1[i_elem] * v1[i_elem]; + v2v2 += v2[i_elem] * v2[i_elem]; + v3v3 += v3[i_elem] * v3[i_elem]; + v1v3 += v1[i_elem] * v3[i_elem]; + if (path_type == Z) { + v1v4 += v1[i_elem] * v4[i_elem]; + v4v4 += v4[i_elem] * v4[i_elem]; + } + } + f = (std::sqrt(v1v3 * v1v3 - v3v3 * (v1v1 - v2v2)) - v1v3) / v3v3; + if (path_type == Z) { + dx = 0.5 * (f - 1); + zz = v1v1 + 2 * dx * v1v4 + dx * dx * v4v4; + if (use_z_square) { + z = zz; + } else { + z = std::sqrt(std::fabs(zz)); + } + } + if (path_type == S) { + s = m/M + static_cast(sign) * ((f - 1) / (2 * M)); + } +} + +template +void GeometricPathBase::computeDerivatives() { + const scalar_type factor1 = 1.0 / (2.0 * v3v3 * std::sqrt(v1v3 * v1v3 - v3v3 * (v1v1 - v2v2))); + const scalar_type factor2 = 1.0 / v3v3; + for (size_t i_elem = 0; i_elem < v1.size(); ++i_elem) { + // Compute the derivative of f with vector v1 + dfdv1[i_elem] = factor1 * (2.0 * v1v3 * v3[i_elem] - 2.0 * v3v3 * v1[i_elem]) - factor2 * v3[i_elem]; + // Compute the derivative of f with respect to vector v2 + dfdv2[i_elem] = factor1 * (2.0 * v3v3 * v2[i_elem]); + // dZ(v1(r), v2(r), v3) / dr = ∂Z/∂v1 * dv1/dr + ∂Z/∂v2 * dv2/dr + // dv1/dr = [fitting matrix 1][-1, ..., -1] + // dv2/dr = [fitting matrix 2][1, ..., 1] + // ∂Z/∂v1 = 1/(2*z) * (2v1 + (f-1)v4 + (v1⋅v4)∂f/∂v1 + v4^2 * 1/4 * 2(f-1) * ∂f/∂v1) + // ∂Z/∂v2 = 1/(2*z) * ((v1⋅v4)∂f/∂v2 + v4^2 * 1/4 * 2(f-1) * ∂f/∂v2) + if (path_type == Z) { + if (use_z_square) { + dzdv1[i_elem] = 2.0 * v1[i_elem] + (f-1) * v4[i_elem] + v1v4 * dfdv1[i_elem] + v4v4 * 0.25 * 2.0 * (f-1) * dfdv1[i_elem]; + dzdv2[i_elem] = v1v4 * dfdv2[i_elem] + v4v4 * 0.25 * 2.0 * (f-1) * dfdv2[i_elem]; + } else { + if (z > static_cast(0)) { + dzdv1[i_elem] = (1.0 / (2.0 * z)) * (2.0 * v1[i_elem] + (f-1) * v4[i_elem] + v1v4 * dfdv1[i_elem] + v4v4 * 0.25 * 2.0 * (f-1) * dfdv1[i_elem]); + dzdv2[i_elem] = (1.0 / (2.0 * z)) * (v1v4 * dfdv2[i_elem] + v4v4 * 0.25 * 2.0 * (f-1) * dfdv2[i_elem]); + } else { + // workaround at z = 0 + dzdv1[i_elem] = 0; + dzdv2[i_elem] = 0; + } + } + } + } +} + +} + +#endif // GEOMETRICPATHCV_H diff --git a/lib/colvars/colvaratoms.cpp b/lib/colvars/colvaratoms.cpp index eeb7985fec63ef33c78195f45fff7a1bd6fc9fba..af17d8df66d189e787dd5f5b2fdf5da1dc43783d 100644 --- a/lib/colvars/colvaratoms.cpp +++ b/lib/colvars/colvaratoms.cpp @@ -178,6 +178,31 @@ int cvm::atom_group::remove_atom(cvm::atom_iter ai) } +int cvm::atom_group::set_dummy() +{ + if (atoms_ids.size() > 0) { + return cvm::error("Error: setting group with keyword \""+key+ + "\" and name \""+name+"\" as dummy, but it already " + "contains atoms.\n", INPUT_ERROR); + } + b_dummy = true; + return COLVARS_OK; +} + + +int cvm::atom_group::set_dummy_pos(cvm::atom_pos const &pos) +{ + if (b_dummy) { + dummy_atom_pos = pos; + } else { + return cvm::error("Error: setting dummy position for group with keyword \""+ + key+"\" and name \""+name+ + "\", but it is not dummy.\n", INPUT_ERROR); + } + return COLVARS_OK; +} + + int cvm::atom_group::init() { if (!key.size()) key = "unnamed"; @@ -469,20 +494,15 @@ int cvm::atom_group::parse(std::string const &group_conf) // checks of doubly-counted atoms have been handled by add_atom() already if (get_keyval(group_conf, "dummyAtom", dummy_atom_pos, cvm::atom_pos())) { - b_dummy = true; - // note: atoms_ids.size() is used here in lieu of atoms.size(), - // which can be empty for scalable groups - if (atoms_ids.size()) { - cvm::error("Error: cannot set up group \""+ - key+"\" as a dummy atom " - "and provide it with atom definitions.\n", INPUT_ERROR); - } + + parse_error |= set_dummy(); + parse_error |= set_dummy_pos(dummy_atom_pos); + } else { - b_dummy = false; if (!(atoms_ids.size())) { - cvm::error("Error: no atoms defined for atom group \""+ - key+"\".\n", INPUT_ERROR); + parse_error |= cvm::error("Error: no atoms defined for atom group \""+ + key+"\".\n", INPUT_ERROR); } // whether these atoms will ever receive forces or not diff --git a/lib/colvars/colvaratoms.h b/lib/colvars/colvaratoms.h index 9756e0e36481ce44ee15ca4db53d3c2e2ff4bc54..c8b6ac45410c9e6206b55ad84d5557a91a636a6e 100644 --- a/lib/colvars/colvaratoms.h +++ b/lib/colvars/colvaratoms.h @@ -207,6 +207,12 @@ public: /// \brief Remove an atom object from this group int remove_atom(cvm::atom_iter ai); + /// Set this group as a dummy group (no actual atoms) + int set_dummy(); + + /// If this group is dummy, set the corresponding position + int set_dummy_pos(cvm::atom_pos const &pos); + /// \brief Print the updated the total mass and charge of a group. /// This is needed in case the hosting MD code has an option to /// change atom masses after their initialization. diff --git a/lib/colvars/colvarbias_meta.cpp b/lib/colvars/colvarbias_meta.cpp index 27781ec73323be842d2f715359ea648fcd005644..8540e4a945b9c7dc5f694df6efecac6eb7d50637 100644 --- a/lib/colvars/colvarbias_meta.cpp +++ b/lib/colvars/colvarbias_meta.cpp @@ -37,7 +37,6 @@ colvarbias_meta::colvarbias_meta(char const *key) { new_hills_begin = hills.end(); hills_traj_os = NULL; - replica_hills_os = NULL; ebmeta_equil_steps = 0L; } @@ -203,23 +202,37 @@ int colvarbias_meta::init_ebmeta_params(std::string const &conf) target_dist = new colvar_grid_scalar(); target_dist->init_from_colvars(colvars); std::string target_dist_file; - get_keyval(conf, "targetdistfile", target_dist_file); + get_keyval(conf, "targetDistFile", target_dist_file); std::ifstream targetdiststream(target_dist_file.c_str()); target_dist->read_multicol(targetdiststream); cvm::real min_val = target_dist->minimum_value(); + cvm::real max_val = target_dist->maximum_value(); if(min_val<0){ - cvm::error("Error: Target distribution of ebMeta " + cvm::error("Error: Target distribution of EBMetaD " "has negative values!.\n", INPUT_ERROR); } - cvm::real min_pos_val = target_dist->minimum_pos_value(); - if(min_pos_val<=0){ - cvm::error("Error: Target distribution of ebMeta has negative " - "or zero minimum positive value!.\n", INPUT_ERROR); - } - if(min_val==0){ - cvm::log("WARNING: Target distribution has zero values.\n"); - cvm::log("Zeros will be converted to the minimum positive value.\n"); - target_dist->remove_zeros(min_pos_val); + cvm::real target_dist_min_val; + get_keyval(conf, "targetDistMinVal", target_dist_min_val, 1/1000000.0); + if(target_dist_min_val>0 && target_dist_min_val<1){ + target_dist_min_val=max_val*target_dist_min_val; + target_dist->remove_small_values(target_dist_min_val); + } else { + if (target_dist_min_val==0) { + cvm::log("NOTE: targetDistMinVal is set to zero, the minimum value of the target \n"); + cvm::log(" distribution will be set as the minimum positive value.\n"); + cvm::real min_pos_val = target_dist->minimum_pos_value(); + if(min_pos_val<=0){ + cvm::error("Error: Target distribution of EBMetaD has negative " + "or zero minimum positive value!.\n", INPUT_ERROR); + } + if(min_val==0){ + cvm::log("WARNING: Target distribution has zero values.\n"); + cvm::log("Zeros will be converted to the minimum positive value.\n"); + target_dist->remove_small_values(min_pos_val); + } + } else { + cvm::error("Error: targetDistMinVal must be a value between 0 and 1!.\n", INPUT_ERROR); + } } // normalize target distribution and multiply by effective volume = exp(differential entropy) target_dist->multiply_constant(1.0/target_dist->integral()); @@ -235,14 +248,14 @@ int colvarbias_meta::init_ebmeta_params(std::string const &conf) colvarbias_meta::~colvarbias_meta() { colvarbias_meta::clear_state_data(); + colvarproxy *proxy = cvm::proxy; - if (replica_hills_os) { - cvm::proxy->close_output_stream(replica_hills_file); - replica_hills_os = NULL; + if (proxy->get_output_stream(replica_hills_file)) { + proxy->close_output_stream(replica_hills_file); } if (hills_traj_os) { - cvm::proxy->close_output_stream(hills_traj_file_name()); + proxy->close_output_stream(hills_traj_file_name()); hills_traj_os = NULL; } @@ -523,6 +536,8 @@ int colvarbias_meta::update_bias() case multiple_replicas: create_hill(hill(hill_weight*hills_scale, colvars, hill_width, replica_id)); + std::ostream *replica_hills_os = + cvm::proxy->get_output_stream(replica_hills_file); if (replica_hills_os) { *replica_hills_os << hills.back(); } else { @@ -921,13 +936,16 @@ void colvarbias_meta::recount_hills_off_grid(colvarbias_meta::hill_iter h_first int colvarbias_meta::replica_share() { + colvarproxy *proxy = cvm::proxy; // sync with the other replicas (if needed) if (comm == multiple_replicas) { // reread the replicas registry update_replicas_registry(); // empty the output buffer + std::ostream *replica_hills_os = + proxy->get_output_stream(replica_hills_file); if (replica_hills_os) { - cvm::proxy->flush_output_stream(replica_hills_os); + proxy->flush_output_stream(replica_hills_os); } read_replica_files(); } @@ -1089,11 +1107,7 @@ void colvarbias_meta::read_replica_files() (replicas[ir])->replica_state_file+"\".\n"); std::ifstream is((replicas[ir])->replica_state_file.c_str()); - if (! (replicas[ir])->read_state(is)) { - cvm::log("Reading from file \""+(replicas[ir])->replica_state_file+ - "\" failed or incomplete: will try again in "+ - cvm::to_str(replica_update_freq)+" steps.\n"); - } else { + if ((replicas[ir])->read_state(is)) { // state file has been read successfully (replicas[ir])->replica_state_file_in_sync = true; (replicas[ir])->update_status = 0; @@ -1550,15 +1564,11 @@ int colvarbias_meta::setup_output() // for the others to read // open the "hills" buffer file - if (!replica_hills_os) { - cvm::proxy->backup_file(replica_hills_file); - replica_hills_os = cvm::proxy->output_stream(replica_hills_file); - if (!replica_hills_os) return cvm::get_error(); - replica_hills_os->setf(std::ios::scientific, std::ios::floatfield); - } + reopen_replica_buffer_file(); // write the state file (so that there is always one available) write_replica_state_file(); + // schedule to read the state files of the other replicas for (size_t ir = 0; ir < replicas.size(); ir++) { (replicas[ir])->replica_state_file_in_sync = false; @@ -1661,15 +1671,16 @@ std::ostream & colvarbias_meta::write_state_data(std::ostream& os) int colvarbias_meta::write_state_to_replicas() { + int error_code = COLVARS_OK; if (comm != single_replica) { - write_replica_state_file(); - // schedule to reread the state files of the other replicas (they - // have also rewritten them) + error_code |= write_replica_state_file(); + error_code |= reopen_replica_buffer_file(); + // schedule to reread the state files of the other replicas for (size_t ir = 0; ir < replicas.size(); ir++) { (replicas[ir])->replica_state_file_in_sync = false; } } - return COLVARS_OK; + return error_code; } @@ -1693,6 +1704,20 @@ void colvarbias_meta::write_pmf() // output the PMF from this instance or replica pmf->reset(); pmf->add_grid(*hills_energy); + + if (ebmeta) { + int nt_points=pmf->number_of_points(); + for (int i = 0; i < nt_points; i++) { + cvm:: real pmf_val=0.0; + cvm:: real target_val=target_dist->value(i); + if (target_val>0) { + pmf_val=pmf->value(i); + pmf_val=pmf_val+cvm::temperature() * cvm::boltzmann() * std::log(target_val); + } + pmf->set_value(i,pmf_val); + } + } + cvm::real const max = pmf->maximum_value(); pmf->add_constant(-1.0 * max); pmf->multiply_constant(-1.0); @@ -1716,10 +1741,24 @@ void colvarbias_meta::write_pmf() if (comm != single_replica) { // output the combined PMF from all replicas pmf->reset(); - pmf->add_grid(*hills_energy); + // current replica already included in the pools of replicas for (size_t ir = 0; ir < replicas.size(); ir++) { pmf->add_grid(*(replicas[ir]->hills_energy)); } + + if (ebmeta) { + int nt_points=pmf->number_of_points(); + for (int i = 0; i < nt_points; i++) { + cvm:: real pmf_val=0.0; + cvm:: real target_val=target_dist->value(i); + if (target_val>0) { + pmf_val=pmf->value(i); + pmf_val=pmf_val+cvm::temperature() * cvm::boltzmann() * std::log(target_val); + } + pmf->set_value(i,pmf_val); + } + } + cvm::real const max = pmf->maximum_value(); pmf->add_constant(-1.0 * max); pmf->multiply_constant(-1.0); @@ -1744,74 +1783,47 @@ void colvarbias_meta::write_pmf() int colvarbias_meta::write_replica_state_file() { + colvarproxy *proxy = cvm::proxy; + if (cvm::debug()) { cvm::log("Writing replica state file for bias \""+name+"\"\n"); } - // write down also the restart for the other replicas - cvm::backup_file(replica_state_file.c_str()); - std::ostream *rep_state_os = cvm::proxy->output_stream(replica_state_file); - if (rep_state_os == NULL) { - cvm::error("Error: in opening file \""+ - replica_state_file+"\" for writing.\n", FILE_ERROR); - return FILE_ERROR; - } - - rep_state_os->setf(std::ios::scientific, std::ios::floatfield); - - if (!write_state(*rep_state_os)) { - cvm::error("Error: in writing to file \""+ - replica_state_file+"\".\n", FILE_ERROR); - cvm::proxy->close_output_stream(replica_state_file); - return FILE_ERROR; - } - - cvm::proxy->close_output_stream(replica_state_file); - - // rep_state_os.setf(std::ios::scientific, std::ios::floatfield); - // rep_state_os << "\n" - // << "metadynamics {\n" - // << " configuration {\n" - // << " name " << this->name << "\n" - // << " step " << cvm::step_absolute() << "\n"; - // if (this->comm != single_replica) { - // rep_state_os << " replicaID " << this->replica_id << "\n"; - // } - // rep_state_os << " }\n\n"; - // rep_state_os << " hills_energy\n"; - // rep_state_os << std::setprecision(cvm::cv_prec) - // << std::setw(cvm::cv_width); - // hills_energy->write_restart(rep_state_os); - // rep_state_os << " hills_energy_gradients\n"; - // rep_state_os << std::setprecision(cvm::cv_prec) - // << std::setw(cvm::cv_width); - // hills_energy_gradients->write_restart(rep_state_os); - - // if ( (!use_grids) || keep_hills ) { - // // write all hills currently in memory - // for (std::list::const_iterator h = this->hills.begin(); - // h != this->hills.end(); - // h++) { - // rep_state_os << *h; - // } - // } else { - // // write just those that are near the grid boundaries - // for (std::list::const_iterator h = this->hills_off_grid.begin(); - // h != this->hills_off_grid.end(); - // h++) { - // rep_state_os << *h; - // } - // } - // rep_state_os << "}\n\n"; - // rep_state_os.close(); - - // reopen the hills file - cvm::proxy->close_output_stream(replica_hills_file); - cvm::proxy->backup_file(replica_hills_file); - replica_hills_os = cvm::proxy->output_stream(replica_hills_file); - if (!replica_hills_os) return cvm::get_error(); - replica_hills_os->setf(std::ios::scientific, std::ios::floatfield); - return COLVARS_OK; + int error_code = COLVARS_OK; + + // Write to temporary state file + std::string const tmp_state_file(replica_state_file+".tmp"); + error_code |= proxy->remove_file(tmp_state_file); + std::ostream *rep_state_os = cvm::proxy->output_stream(tmp_state_file); + if (rep_state_os) { + if (!write_state(*rep_state_os)) { + error_code |= cvm::error("Error: in writing to temporary file \""+ + tmp_state_file+"\".\n", FILE_ERROR); + } + } + error_code |= proxy->close_output_stream(tmp_state_file); + + error_code |= proxy->rename_file(tmp_state_file, replica_state_file); + + return error_code; +} + + +int colvarbias_meta::reopen_replica_buffer_file() +{ + int error_code = COLVARS_OK; + colvarproxy *proxy = cvm::proxy; + if (proxy->get_output_stream(replica_hills_file) != NULL) { + error_code |= proxy->close_output_stream(replica_hills_file); + } + error_code |= proxy->remove_file(replica_hills_file); + std::ostream *replica_hills_os = proxy->output_stream(replica_hills_file); + if (replica_hills_os) { + replica_hills_os->setf(std::ios::scientific, std::ios::floatfield); + } else { + error_code |= FILE_ERROR; + } + return error_code; } @@ -1883,5 +1895,3 @@ std::ostream & operator << (std::ostream &os, colvarbias_meta::hill const &h) return os; } - - diff --git a/lib/colvars/colvarbias_meta.h b/lib/colvars/colvarbias_meta.h index 0ba2bef1c32e3f4ddcac72ec97b7bd97201caa13..8e98274b2dcfa5381f72b09e69c9d1bd0045ced4 100644 --- a/lib/colvars/colvarbias_meta.h +++ b/lib/colvars/colvarbias_meta.h @@ -215,9 +215,12 @@ protected: /// \brief Read new data from replicas' files virtual void read_replica_files(); - /// \brief Write data to other replicas + /// Write full state information to be read by other replicas virtual int write_replica_state_file(); + /// Call this after write_replica_state_file() + virtual int reopen_replica_buffer_file(); + /// \brief Additional, "mirror" metadynamics biases, to collect info /// from the other replicas /// @@ -251,9 +254,6 @@ protected: /// This file becomes empty after replica_state_file is rewritten std::string replica_hills_file; - /// \brief Output stream corresponding to replica_hills_file - std::ostream *replica_hills_os; - /// Position within replica_hills_file (when reading it) int replica_hills_file_pos; diff --git a/lib/colvars/colvarbias_restraint.cpp b/lib/colvars/colvarbias_restraint.cpp index 90588f5a1fcfa2a4371cc55f0ca2c38902f98ed5..ab02820cf0293359832f8c98cea5f3ae794f16a3 100644 --- a/lib/colvars/colvarbias_restraint.cpp +++ b/lib/colvars/colvarbias_restraint.cpp @@ -1295,7 +1295,8 @@ colvarvalue const colvarbias_restraint_linear::restraint_force(size_t i) const cvm::real colvarbias_restraint_linear::d_restraint_potential_dk(size_t i) const { - return 1.0 / variables(i)->width * (variables(i)->value() - colvar_centers[i]); + return 1.0 / variables(i)->width * (variables(i)->value() - + colvar_centers[i]).sum(); } diff --git a/lib/colvars/colvarcomp.cpp b/lib/colvars/colvarcomp.cpp index 3075ed82caa35d924caaba2360c7eeb03540922a..431884a87710ac0a03b0d7ac8f21312631fca82a 100644 --- a/lib/colvars/colvarcomp.cpp +++ b/lib/colvars/colvarcomp.cpp @@ -7,6 +7,8 @@ // If you wish to distribute your changes, please submit them to the // Colvars repository at GitHub. +#include + #include "colvarmodule.h" #include "colvarvalue.h" #include "colvar.h" diff --git a/lib/colvars/colvarcomp.h b/lib/colvars/colvarcomp.h index f615680ba6912537ba253359655d1225bb8c19cc..1d95cbe6007e747a9481eee3f546bbdf3f67e91b 100644 --- a/lib/colvars/colvarcomp.h +++ b/lib/colvars/colvarcomp.h @@ -24,6 +24,13 @@ #include "colvar.h" #include "colvaratoms.h" +#if (__cplusplus >= 201103L) +#include "colvar_geometricpath.h" +#include +#endif // C++11 checking + +#include + /// \brief Colvar component (base class for collective variables) /// @@ -688,9 +695,6 @@ protected: /// Reference coordinates std::vector ref_pos; - /// Geometric center of the reference coordinates - cvm::atom_pos ref_pos_center; - /// Eigenvector (of a normal or essential mode): will always have zero center std::vector eigenvec; @@ -883,9 +887,8 @@ protected: /// Integer exponent of the function denominator int ed; - /// \brief If true, group2 will be treated as a single atom, stored in this - /// accessory group - cvm::atom_group *group2_center; + /// If true, group2 will be treated as a single atom + bool b_group2_center_only; /// Tolerance for the pair list cvm::real tolerance; @@ -937,9 +940,12 @@ public: bool **pairlist_elem, cvm::real tolerance); - /// Main workhorse function + /// Workhorse function template int compute_coordnum(); + /// Workhorse function + template void main_loop(bool **pairlist_elem); + }; @@ -1383,6 +1389,222 @@ public: }; + +class colvar::componentDisabled + : public colvar::cvc +{ +public: + componentDisabled(std::string const &conf) { + cvm::error("Error: this component is not enabled in the current build; please see https://colvars.github.io/README-c++11.html"); + } + virtual ~componentDisabled() {} + virtual void calc_value() {} + virtual void calc_gradients() {} + virtual void apply_force(colvarvalue const &force) {} +}; + + + +#if (__cplusplus >= 201103L) +class colvar::CartesianBasedPath + : public colvar::cvc +{ +protected: + virtual void computeReferenceDistance(std::vector& result); + /// Selected atoms + cvm::atom_group *atoms; + /// Fitting options + bool has_user_defined_fitting; + /// Reference frames + std::vector> reference_frames; + std::vector> reference_fitting_frames; + /// Atom groups for RMSD calculation together with reference frames + std::vector comp_atoms; + /// Total number of reference frames + size_t total_reference_frames; +public: + CartesianBasedPath(std::string const &conf); + virtual ~CartesianBasedPath(); + virtual void calc_value() = 0; + virtual void apply_force(colvarvalue const &force) = 0; +}; + +/// \brief Colvar component: alternative path collective variable using geometry, variable s +/// For more information see https://plumed.github.io/doc-v2.5/user-doc/html/_p_a_t_h.html +/// Díaz Leines, G.; Ensing, B. Path Finding on High-Dimensional Free Energy Landscapes. Phys. Rev. Lett. 2012, 109 (2), 020601. https://doi.org/10.1103/PhysRevLett.109.020601. +class colvar::gspath + : public colvar::CartesianBasedPath, public GeometricPathCV::GeometricPathBase +{ +private: + // Optimal rotation for compute v3 + cvm::rotation rot_v3; +protected: + virtual void prepareVectors(); + virtual void updateReferenceDistances(); +public: + gspath(std::string const &conf); + virtual ~gspath() {} + virtual void calc_value(); + virtual void calc_gradients(); + virtual void apply_force(colvarvalue const &force); +}; + + + +/// \brief Colvar component: alternative path collective variable using geometry, variable z +/// This should be merged with gspath in the same class by class inheritance or something else +class colvar::gzpath + : public colvar::CartesianBasedPath, public GeometricPathCV::GeometricPathBase +{ +private: + // Optimal rotation for compute v3, v4 + cvm::rotation rot_v3; + cvm::rotation rot_v4; +protected: + virtual void prepareVectors(); + virtual void updateReferenceDistances(); +public: + gzpath(std::string const &conf); + virtual ~gzpath() {} + virtual void calc_value(); + virtual void calc_gradients(); + virtual void apply_force(colvarvalue const &force); +}; + +/// Current only linear combination of sub-CVCs is available +class colvar::linearCombination + : public colvar::cvc +{ +protected: + /// Map from string to the types of colvar components + std::map> string_cv_map; + /// Sub-colvar components + std::vector cv; + /// If all sub-cvs use explicit gradients then we also use it + bool use_explicit_gradients; +protected: + cvm::real getPolynomialFactorOfCVGradient(size_t i_cv) const; +public: + linearCombination(std::string const &conf); + virtual ~linearCombination(); + virtual void calc_value(); + virtual void calc_gradients(); + virtual void apply_force(colvarvalue const &force); +}; + + +class colvar::CVBasedPath + : public colvar::cvc +{ +protected: + /// Map from string to the types of colvar components + std::map> string_cv_map; + /// Sub-colvar components + std::vector cv; + /// Refernce colvar values from path + std::vector> ref_cv; + /// If all sub-cvs use explicit gradients then we also use it + bool use_explicit_gradients; + /// Total number of reference frames + size_t total_reference_frames; +protected: + virtual void computeReferenceDistance(std::vector& result); + cvm::real getPolynomialFactorOfCVGradient(size_t i_cv) const; +public: + CVBasedPath(std::string const &conf); + virtual ~CVBasedPath(); + virtual void calc_value() = 0; + virtual void apply_force(colvarvalue const &force) = 0; +}; + + +/// \brief Colvar component: alternative path collective variable using geometry, variable s +/// Allow any combination of existing (scalar) CVs +/// For more information see https://plumed.github.io/doc-v2.5/user-doc/html/_p_a_t_h.html +/// Díaz Leines, G.; Ensing, B. Path Finding on High-Dimensional Free Energy Landscapes. Phys. Rev. Lett. 2012, 109 (2), 020601. https://doi.org/10.1103/PhysRevLett.109.020601. +class colvar::gspathCV + : public colvar::CVBasedPath, public GeometricPathCV::GeometricPathBase +{ +protected: + virtual void updateReferenceDistances(); + virtual void prepareVectors(); +public: + gspathCV(std::string const &conf); + virtual ~gspathCV(); + virtual void calc_value(); + virtual void calc_gradients(); + virtual void apply_force(colvarvalue const &force); +}; + + + +class colvar::gzpathCV + : public colvar::CVBasedPath, public GeometricPathCV::GeometricPathBase +{ +protected: + virtual void updateReferenceDistances(); + virtual void prepareVectors(); +public: + gzpathCV(std::string const &conf); + virtual ~gzpathCV(); + virtual void calc_value(); + virtual void calc_gradients(); + virtual void apply_force(colvarvalue const &force); +}; + +#else // if the compiler doesn't support C++11 + +class colvar::linearCombination + : public colvar::componentDisabled +{ +public: + linearCombination(std::string const &conf) : componentDisabled(conf) {} +}; + +class colvar::CartesianBasedPath + : public colvar::componentDisabled +{ +public: + CartesianBasedPath(std::string const &conf) : componentDisabled(conf) {} +}; + +class colvar::CVBasedPath + : public colvar::componentDisabled +{ +public: + CVBasedPath(std::string const &conf) : componentDisabled(conf) {} +}; + +class colvar::gspath + : public colvar::componentDisabled +{ +public: + gspath(std::string const &conf) : componentDisabled(conf) {} +}; + +class colvar::gzpath + : public colvar::componentDisabled +{ +public: + gzpath(std::string const &conf) : componentDisabled(conf) {} +}; + +class colvar::gspathCV + : public colvar::componentDisabled +{ +public: + gspathCV(std::string const &conf) : componentDisabled(conf) {} +}; + +class colvar::gzpathCV + : public colvar::componentDisabled +{ +public: + gzpathCV(std::string const &conf) : componentDisabled(conf) {} +}; + +#endif // C++11 checking + // metrics functions for cvc implementations // simple definitions of the distance functions; these are useful only diff --git a/lib/colvars/colvarcomp_coordnums.cpp b/lib/colvars/colvarcomp_coordnums.cpp index 059b0c825b993d629e360a2a69c643b9d07d6062..b6dd6535efc6d9860f6e2dcfe1b54d1b36d7bc50 100644 --- a/lib/colvars/colvarcomp_coordnums.cpp +++ b/lib/colvars/colvarcomp_coordnums.cpp @@ -91,7 +91,7 @@ cvm::real colvar::coordnum::switching_function(cvm::real const &r0, colvar::coordnum::coordnum(std::string const &conf) - : cvc(conf), b_anisotropic(false), group2_center(NULL), pairlist(NULL) + : cvc(conf), b_anisotropic(false), pairlist(NULL) { function_type = "coordnum"; @@ -156,14 +156,7 @@ colvar::coordnum::coordnum(std::string const &conf) cvm::log("Warning: only minimum-image distances are used by this variable.\n"); } - bool b_group2_center_only = false; get_keyval(conf, "group2CenterOnly", b_group2_center_only, group2->b_dummy); - if (b_group2_center_only) { - if (!group2_center) { - group2_center = new cvm::atom_group(); - group2_center->add_atom(cvm::atom()); - } - } get_keyval(conf, "tolerance", tolerance, 0.0); if (tolerance > 0) { @@ -185,7 +178,7 @@ colvar::coordnum::coordnum(std::string const &conf) colvar::coordnum::coordnum() - : b_anisotropic(false), group2_center(NULL), pairlist(NULL) + : b_anisotropic(false), pairlist(NULL) { function_type = "coordnum"; x.type(colvarvalue::type_scalar); @@ -197,69 +190,60 @@ colvar::coordnum::~coordnum() if (pairlist != NULL) { delete [] pairlist; } - if (group2_center != NULL) { - delete group2_center; - } } -template int colvar::coordnum::compute_coordnum() +template void colvar::coordnum::main_loop(bool **pairlist_elem) { - if (group2_center) { - (*group2_center)[0].pos = group2->center_of_mass(); - group2_center->calc_required_properties(); + if (b_group2_center_only) { + cvm::atom group2_com_atom; + group2_com_atom.pos = group2->center_of_mass(); + for (cvm::atom_iter ai1 = group1->begin(); ai1 != group1->end(); ai1++) { + x.real_value += switching_function(r0, r0_vec, en, ed, + *ai1, group2_com_atom, + pairlist_elem, + tolerance); + } + if (b_group2_center_only) { + group2->set_weighted_gradient(group2_com_atom.grad); + } + } else { + for (cvm::atom_iter ai1 = group1->begin(); ai1 != group1->end(); ai1++) { + for (cvm::atom_iter ai2 = group2->begin(); ai2 != group2->end(); ai2++) { + x.real_value += switching_function(r0, r0_vec, en, ed, + *ai1, *ai2, + pairlist_elem, + tolerance); + } + } } - cvm::atom_group *group2p = group2_center ? group2_center : group2; +} + +template int colvar::coordnum::compute_coordnum() +{ bool const use_pairlist = (pairlist != NULL); bool const rebuild_pairlist = (pairlist != NULL) && (cvm::step_relative() % pairlist_freq == 0); bool *pairlist_elem = use_pairlist ? pairlist : NULL; - cvm::atom_iter ai1 = group1->begin(), ai2 = group2p->begin(); - cvm::atom_iter const ai1_end = group1->end(); - cvm::atom_iter const ai2_end = group2p->end(); if (b_anisotropic) { if (use_pairlist) { - if (rebuild_pairlist) { - int const flags = compute_flags | ef_anisotropic | ef_use_pairlist | ef_rebuild_pairlist; - for (ai1 = group1->begin(); ai1 != ai1_end; ai1++) { - for (ai2 = group2->begin(); ai2 != ai2_end; ai2++) { - x.real_value += switching_function(r0, r0_vec, en, ed, - *ai1, *ai2, - &pairlist_elem, - tolerance); - } - } - + main_loop(&pairlist_elem); } else { - int const flags = compute_flags | ef_anisotropic | ef_use_pairlist; - for (ai1 = group1->begin(); ai1 != ai1_end; ai1++) { - for (ai2 = group2->begin(); ai2 != ai2_end; ai2++) { - x.real_value += switching_function(r0, r0_vec, en, ed, - *ai1, *ai2, - &pairlist_elem, - tolerance); - } - } + main_loop(&pairlist_elem); } - } else { // if (use_pairlist) { + } else { int const flags = compute_flags | ef_anisotropic; - for (ai1 = group1->begin(); ai1 != ai1_end; ai1++) { - for (ai2 = group2->begin(); ai2 != ai2_end; ai2++) { - x.real_value += switching_function(r0, r0_vec, en, ed, - *ai1, *ai2, - NULL, 0.0); - } - } + main_loop(NULL); } } else { @@ -267,46 +251,17 @@ template int colvar::coordnum::compute_coordnum() if (use_pairlist) { if (rebuild_pairlist) { - int const flags = compute_flags | ef_use_pairlist | ef_rebuild_pairlist; - for (ai1 = group1->begin(); ai1 != ai1_end; ai1++) { - for (ai2 = group2->begin(); ai2 != ai2_end; ai2++) { - x.real_value += switching_function(r0, r0_vec, en, ed, - *ai1, *ai2, - &pairlist_elem, - tolerance); - } - } - + main_loop(&pairlist_elem); } else { - int const flags = compute_flags | ef_use_pairlist; - for (ai1 = group1->begin(); ai1 != ai1_end; ai1++) { - for (ai2 = group2->begin(); ai2 != ai2_end; ai2++) { - x.real_value += switching_function(r0, r0_vec, en, ed, - *ai1, *ai2, - &pairlist_elem, - tolerance); - } - } + main_loop(&pairlist_elem); } - } else { // if (use_pairlist) { + } else { int const flags = compute_flags; - for (ai1 = group1->begin(); ai1 != ai1_end; ai1++) { - for (ai2 = group2->begin(); ai2 != ai2_end; ai2++) { - x.real_value += switching_function(r0, r0_vec, en, ed, - *ai1, *ai2, - NULL, 0.0); - } - } - } - } - - if (compute_flags & ef_gradients) { - if (group2_center) { - group2->set_weighted_gradient((*group2_center)[0].grad); + main_loop(NULL); } } diff --git a/lib/colvars/colvarcomp_distances.cpp b/lib/colvars/colvarcomp_distances.cpp index d9cd9d55e40c48e7bbdfbe997f9de44ea00a3559..7cb4c30c311fbcfc1376f505e16026fb582b970a 100644 --- a/lib/colvars/colvarcomp_distances.cpp +++ b/lib/colvars/colvarcomp_distances.cpp @@ -1013,8 +1013,7 @@ colvar::rmsd::rmsd(std::string const &conf) cvm::to_str(atoms->size())+").\n"); return; } - } - { + } else { // Only look for ref pos file if ref positions not already provided std::string ref_pos_file; if (get_keyval(conf, "refPositionsFile", ref_pos_file, std::string(""))) { @@ -1041,12 +1040,15 @@ colvar::rmsd::rmsd(std::string const &conf) cvm::load_coords(ref_pos_file.c_str(), &ref_pos, atoms, ref_pos_col, ref_pos_col_value); + } else { + cvm::error("Error: no reference positions for RMSD; use either refPositions of refPositionsFile."); + return; } } if (ref_pos.size() != atoms->size()) { cvm::error("Error: found " + cvm::to_str(ref_pos.size()) + - " reference positions; expected " + cvm::to_str(atoms->size())); + " reference positions for RMSD; expected " + cvm::to_str(atoms->size())); return; } diff --git a/lib/colvars/colvarcomp_gpath.cpp b/lib/colvars/colvarcomp_gpath.cpp new file mode 100644 index 0000000000000000000000000000000000000000..530aaf3284c447c6c6c949708cc1711c6162b504 --- /dev/null +++ b/lib/colvars/colvarcomp_gpath.cpp @@ -0,0 +1,910 @@ +#if (__cplusplus >= 201103L) + +// This file is part of the Collective Variables module (Colvars). +// The original version of Colvars and its updates are located at: +// https://github.com/colvars/colvars +// Please update all Colvars source files before making any changes. +// If you wish to distribute your changes, please submit them to the +// Colvars repository at GitHub. + +#include +#include +#include +#include +#include + +#include "colvarmodule.h" +#include "colvarvalue.h" +#include "colvarparse.h" +#include "colvar.h" +#include "colvarcomp.h" + +namespace GeometricPathCV { +void init_string_cv_map(std::map>& string_cv_map); +} + +bool compareColvarComponent(colvar::cvc *i, colvar::cvc *j) +{ + return i->name < j->name; +} + +colvar::CartesianBasedPath::CartesianBasedPath(std::string const &conf): cvc(conf), atoms(nullptr), reference_frames(0) { + // Parse selected atoms + atoms = parse_group(conf, "atoms"); + has_user_defined_fitting = false; + std::string fitting_conf; + if (key_lookup(conf, "fittingAtoms", &fitting_conf)) { + has_user_defined_fitting = true; + } + // Lookup reference column of PDB + // Copied from the RMSD class + std::string reference_column; + double reference_column_value; + if (get_keyval(conf, "refPositionsCol", reference_column, std::string(""))) { + bool found = get_keyval(conf, "refPositionsColValue", reference_column_value, 0.0); + if (found && reference_column_value == 0.0) { + cvm::error("Error: refPositionsColValue, " + "if provided, must be non-zero.\n"); + return; + } + } + // Lookup all reference frames + bool has_frames = true; + total_reference_frames = 0; + while (has_frames) { + std::string reference_position_file_lookup = "refPositionsFile" + cvm::to_str(total_reference_frames + 1); + if (key_lookup(conf, reference_position_file_lookup.c_str())) { + std::string reference_position_filename; + get_keyval(conf, reference_position_file_lookup.c_str(), reference_position_filename, std::string("")); + std::vector reference_position(atoms->size()); + cvm::load_coords(reference_position_filename.c_str(), &reference_position, atoms, reference_column, reference_column_value); + reference_frames.push_back(reference_position); + ++total_reference_frames; + } else { + has_frames = false; + } + } + // Setup alignment to compute RMSD with respect to reference frames + for (size_t i_frame = 0; i_frame < reference_frames.size(); ++i_frame) { + cvm::atom_group* tmp_atoms = parse_group(conf, "atoms"); + if (!has_user_defined_fitting) { + // Swipe from the rmsd class + tmp_atoms->b_center = true; + tmp_atoms->b_rotate = true; + tmp_atoms->ref_pos = reference_frames[i_frame]; + tmp_atoms->center_ref_pos(); + tmp_atoms->enable(f_ag_fit_gradients); + tmp_atoms->rot.request_group1_gradients(tmp_atoms->size()); + tmp_atoms->rot.request_group2_gradients(tmp_atoms->size()); + comp_atoms.push_back(tmp_atoms); + } else { + // parse a group of atoms for fitting + std::string fitting_group_name = std::string("fittingAtoms") + cvm::to_str(i_frame); + cvm::atom_group* tmp_fitting_atoms = new cvm::atom_group(fitting_group_name.c_str()); + tmp_fitting_atoms->parse(fitting_conf); + tmp_fitting_atoms->disable(f_ag_scalable); + tmp_fitting_atoms->disable(f_ag_scalable_com); + tmp_fitting_atoms->fit_gradients.assign(tmp_fitting_atoms->size(), cvm::atom_pos(0.0, 0.0, 0.0)); + std::string reference_position_file_lookup = "refPositionsFile" + cvm::to_str(i_frame + 1); + std::string reference_position_filename; + get_keyval(conf, reference_position_file_lookup.c_str(), reference_position_filename, std::string("")); + std::vector reference_fitting_position(tmp_fitting_atoms->size()); + cvm::load_coords(reference_position_filename.c_str(), &reference_fitting_position, tmp_fitting_atoms, reference_column, reference_column_value); + // setup the atom group for calculating + tmp_atoms->b_center = true; + tmp_atoms->b_rotate = true; + tmp_atoms->b_user_defined_fit = true; + tmp_atoms->disable(f_ag_scalable); + tmp_atoms->disable(f_ag_scalable_com); + tmp_atoms->ref_pos = reference_fitting_position; + tmp_atoms->center_ref_pos(); + tmp_atoms->enable(f_ag_fit_gradients); + tmp_atoms->enable(f_ag_fitting_group); + tmp_atoms->fitting_group = tmp_fitting_atoms; + tmp_atoms->rot.request_group1_gradients(tmp_fitting_atoms->size()); + tmp_atoms->rot.request_group2_gradients(tmp_fitting_atoms->size()); + reference_fitting_frames.push_back(reference_fitting_position); + comp_atoms.push_back(tmp_atoms); + } + } + x.type(colvarvalue::type_scalar); + // Don't use implicit gradient + enable(f_cvc_explicit_gradient); +} + +colvar::CartesianBasedPath::~CartesianBasedPath() { + for (auto it_comp_atoms = comp_atoms.begin(); it_comp_atoms != comp_atoms.end(); ++it_comp_atoms) { + if (*it_comp_atoms != nullptr) { + delete (*it_comp_atoms); + (*it_comp_atoms) = nullptr; + } + } +} + +void colvar::CartesianBasedPath::computeReferenceDistance(std::vector& result) { + for (size_t i_frame = 0; i_frame < reference_frames.size(); ++i_frame) { + cvm::real frame_rmsd = 0.0; + for (size_t i_atom = 0; i_atom < atoms->size(); ++i_atom) { + frame_rmsd += ((*(comp_atoms[i_frame]))[i_atom].pos - reference_frames[i_frame][i_atom]).norm2(); + } + frame_rmsd /= cvm::real(atoms->size()); + frame_rmsd = cvm::sqrt(frame_rmsd); + result[i_frame] = frame_rmsd; + } +} + +colvar::gspath::gspath(std::string const &conf): CartesianBasedPath(conf) { + function_type = "gspath"; + get_keyval(conf, "useSecondClosestFrame", use_second_closest_frame, true); + if (use_second_closest_frame == true) { + cvm::log(std::string("Geometric path s(σ) will use the second closest frame to compute s_(m-1)\n")); + } else { + cvm::log(std::string("Geometric path s(σ) will use the neighbouring frame to compute s_(m-1)\n")); + } + get_keyval(conf, "useThirdClosestFrame", use_third_closest_frame, false); + if (use_third_closest_frame == true) { + cvm::log(std::string("Geometric path s(σ) will use the third closest frame to compute s_(m+1)\n")); + } else { + cvm::log(std::string("Geometric path s(σ) will use the neighbouring frame to compute s_(m+1)\n")); + } + GeometricPathCV::GeometricPathBase::initialize(atoms->size(), cvm::atom_pos(), total_reference_frames, use_second_closest_frame, use_third_closest_frame); + cvm::log(std::string("Geometric pathCV(s) is initialized.\n")); + cvm::log(std::string("Geometric pathCV(s) loaded ") + cvm::to_str(reference_frames.size()) + std::string(" frames.\n")); +} + +void colvar::gspath::updateReferenceDistances() { + computeReferenceDistance(frame_distances); +} + +void colvar::gspath::prepareVectors() { + size_t i_atom; + for (i_atom = 0; i_atom < atoms->size(); ++i_atom) { + // v1 = s_m - z + v1[i_atom] = reference_frames[min_frame_index_1][i_atom] - (*(comp_atoms[min_frame_index_1]))[i_atom].pos; + // v2 = z - s_(m-1) + v2[i_atom] = (*(comp_atoms[min_frame_index_2]))[i_atom].pos - reference_frames[min_frame_index_2][i_atom]; + } + if (min_frame_index_3 < 0 || min_frame_index_3 > M) { + cvm::atom_pos reference_cog_1, reference_cog_2; + for (i_atom = 0; i_atom < atoms->size(); ++i_atom) { + reference_cog_1 += reference_frames[min_frame_index_1][i_atom]; + reference_cog_2 += reference_frames[min_frame_index_2][i_atom]; + } + reference_cog_1 /= reference_frames[min_frame_index_1].size(); + reference_cog_2 /= reference_frames[min_frame_index_2].size(); + std::vector tmp_reference_frame_1(reference_frames[min_frame_index_1].size()); + std::vector tmp_reference_frame_2(reference_frames[min_frame_index_2].size()); + for (i_atom = 0; i_atom < atoms->size(); ++i_atom) { + tmp_reference_frame_1[i_atom] = reference_frames[min_frame_index_1][i_atom] - reference_cog_1; + tmp_reference_frame_2[i_atom] = reference_frames[min_frame_index_2][i_atom] - reference_cog_2; + } + if (has_user_defined_fitting) { + cvm::atom_pos reference_fitting_cog_1, reference_fitting_cog_2; + for (i_atom = 0; i_atom < reference_fitting_frames[min_frame_index_1].size(); ++i_atom) { + reference_fitting_cog_1 += reference_fitting_frames[min_frame_index_1][i_atom]; + reference_fitting_cog_2 += reference_fitting_frames[min_frame_index_2][i_atom]; + } + reference_fitting_cog_1 /= reference_fitting_frames[min_frame_index_1].size(); + reference_fitting_cog_2 /= reference_fitting_frames[min_frame_index_2].size(); + std::vector tmp_reference_fitting_frame_1(reference_fitting_frames[min_frame_index_1].size()); + std::vector tmp_reference_fitting_frame_2(reference_fitting_frames[min_frame_index_2].size()); + for (i_atom = 0; i_atom < reference_fitting_frames[min_frame_index_1].size(); ++i_atom) { + tmp_reference_fitting_frame_1[i_atom] = reference_fitting_frames[min_frame_index_1][i_atom] - reference_fitting_cog_1; + tmp_reference_fitting_frame_2[i_atom] = reference_fitting_frames[min_frame_index_2][i_atom] - reference_fitting_cog_2; + } + rot_v3.calc_optimal_rotation(tmp_reference_fitting_frame_1, tmp_reference_fitting_frame_2); + } else { + rot_v3.calc_optimal_rotation(tmp_reference_frame_1, tmp_reference_frame_2); + } + for (i_atom = 0; i_atom < atoms->size(); ++i_atom) { + v3[i_atom] = rot_v3.q.rotate(tmp_reference_frame_1[i_atom]) - tmp_reference_frame_2[i_atom]; + } + } else { + cvm::atom_pos reference_cog_1, reference_cog_3; + for (i_atom = 0; i_atom < atoms->size(); ++i_atom) { + reference_cog_1 += reference_frames[min_frame_index_1][i_atom]; + reference_cog_3 += reference_frames[min_frame_index_3][i_atom]; + } + reference_cog_1 /= reference_frames[min_frame_index_1].size(); + reference_cog_3 /= reference_frames[min_frame_index_3].size(); + std::vector tmp_reference_frame_1(reference_frames[min_frame_index_1].size()); + std::vector tmp_reference_frame_3(reference_frames[min_frame_index_3].size()); + for (i_atom = 0; i_atom < atoms->size(); ++i_atom) { + tmp_reference_frame_1[i_atom] = reference_frames[min_frame_index_1][i_atom] - reference_cog_1; + tmp_reference_frame_3[i_atom] = reference_frames[min_frame_index_3][i_atom] - reference_cog_3; + } + if (has_user_defined_fitting) { + cvm::atom_pos reference_fitting_cog_1, reference_fitting_cog_3; + for (i_atom = 0; i_atom < reference_fitting_frames[min_frame_index_1].size(); ++i_atom) { + reference_fitting_cog_1 += reference_fitting_frames[min_frame_index_1][i_atom]; + reference_fitting_cog_3 += reference_fitting_frames[min_frame_index_3][i_atom]; + } + reference_fitting_cog_1 /= reference_fitting_frames[min_frame_index_1].size(); + reference_fitting_cog_3 /= reference_fitting_frames[min_frame_index_3].size(); + std::vector tmp_reference_fitting_frame_1(reference_fitting_frames[min_frame_index_1].size()); + std::vector tmp_reference_fitting_frame_3(reference_fitting_frames[min_frame_index_3].size()); + for (i_atom = 0; i_atom < reference_fitting_frames[min_frame_index_1].size(); ++i_atom) { + tmp_reference_fitting_frame_1[i_atom] = reference_fitting_frames[min_frame_index_1][i_atom] - reference_fitting_cog_1; + tmp_reference_fitting_frame_3[i_atom] = reference_fitting_frames[min_frame_index_3][i_atom] - reference_fitting_cog_3; + } + rot_v3.calc_optimal_rotation(tmp_reference_fitting_frame_1, tmp_reference_fitting_frame_3); + } else { + rot_v3.calc_optimal_rotation(tmp_reference_frame_1, tmp_reference_frame_3); + } + for (i_atom = 0; i_atom < atoms->size(); ++i_atom) { + // v3 = s_(m+1) - s_m + v3[i_atom] = tmp_reference_frame_3[i_atom] - rot_v3.q.rotate(tmp_reference_frame_1[i_atom]); + } + } +} + +void colvar::gspath::calc_value() { + computeValue(); + x = s; +} + +void colvar::gspath::calc_gradients() { + computeDerivatives(); + cvm::rvector tmp_atom_grad_v1, tmp_atom_grad_v2; + // dS(v1, v2(r), v3) / dr = ∂S/∂v1 * dv1/dr + ∂S/∂v2 * dv2/dr + // dv1/dr = [fitting matrix 1][-1, ..., -1] + // dv2/dr = [fitting matrix 2][1, ..., 1] + // ∂S/∂v1 = ± (∂f/∂v1) / (2M) + // ∂S/∂v2 = ± (∂f/∂v2) / (2M) + // dS(v1, v2(r), v3) / dr = -1.0 * ± (∂f/∂v1) / (2M) + ± (∂f/∂v2) / (2M) + for (size_t i_atom = 0; i_atom < atoms->size(); ++i_atom) { + tmp_atom_grad_v1[0] = -1.0 * sign * 0.5 * dfdv1[i_atom][0] / M; + tmp_atom_grad_v1[1] = -1.0 * sign * 0.5 * dfdv1[i_atom][1] / M; + tmp_atom_grad_v1[2] = -1.0 * sign * 0.5 * dfdv1[i_atom][2] / M; + tmp_atom_grad_v2[0] = sign * 0.5 * dfdv2[i_atom][0] / M; + tmp_atom_grad_v2[1] = sign * 0.5 * dfdv2[i_atom][1] / M; + tmp_atom_grad_v2[2] = sign * 0.5 * dfdv2[i_atom][2] / M; + (*(comp_atoms[min_frame_index_1]))[i_atom].grad += tmp_atom_grad_v1; + (*(comp_atoms[min_frame_index_2]))[i_atom].grad += tmp_atom_grad_v2; + } +} + +void colvar::gspath::apply_force(colvarvalue const &force) { + // The force applied to this CV is scalar type + cvm::real const &F = force.real_value; + (*(comp_atoms[min_frame_index_1])).apply_colvar_force(F); + (*(comp_atoms[min_frame_index_2])).apply_colvar_force(F); +} + +colvar::gzpath::gzpath(std::string const &conf): CartesianBasedPath(conf) { + function_type = "gzpath"; + get_keyval(conf, "useSecondClosestFrame", use_second_closest_frame, true); + if (use_second_closest_frame == true) { + cvm::log(std::string("Geometric path z(σ) will use the second closest frame to compute s_(m-1)\n")); + } else { + cvm::log(std::string("Geometric path z(σ) will use the neighbouring frame to compute s_(m-1)\n")); + } + get_keyval(conf, "useThirdClosestFrame", use_third_closest_frame, false); + if (use_third_closest_frame == true) { + cvm::log(std::string("Geometric path z(σ) will use the third closest frame to compute s_(m+1)\n")); + } else { + cvm::log(std::string("Geometric path z(σ) will use the neighbouring frame to compute s_(m+1)\n")); + } + bool b_use_z_square = false; + get_keyval(conf, "useZsquare", b_use_z_square, false); + if (b_use_z_square == true) { + cvm::log(std::string("Geometric path z(σ) will use the square of distance from current frame to path compute z\n")); + } + GeometricPathCV::GeometricPathBase::initialize(atoms->size(), cvm::atom_pos(), total_reference_frames, use_second_closest_frame, use_third_closest_frame, b_use_z_square); + // Logging + cvm::log(std::string("Geometric pathCV(z) is initialized.\n")); + cvm::log(std::string("Geometric pathCV(z) loaded ") + cvm::to_str(reference_frames.size()) + std::string(" frames.\n")); +} + +void colvar::gzpath::updateReferenceDistances() { + computeReferenceDistance(frame_distances); +} + +void colvar::gzpath::prepareVectors() { + cvm::atom_pos reference_cog_1, reference_cog_2; + size_t i_atom; + for (i_atom = 0; i_atom < atoms->size(); ++i_atom) { + reference_cog_1 += reference_frames[min_frame_index_1][i_atom]; + reference_cog_2 += reference_frames[min_frame_index_2][i_atom]; + } + reference_cog_1 /= reference_frames[min_frame_index_1].size(); + reference_cog_2 /= reference_frames[min_frame_index_2].size(); + std::vector tmp_reference_frame_1(reference_frames[min_frame_index_1].size()); + std::vector tmp_reference_frame_2(reference_frames[min_frame_index_2].size()); + for (i_atom = 0; i_atom < atoms->size(); ++i_atom) { + tmp_reference_frame_1[i_atom] = reference_frames[min_frame_index_1][i_atom] - reference_cog_1; + tmp_reference_frame_2[i_atom] = reference_frames[min_frame_index_2][i_atom] - reference_cog_2; + } + std::vector tmp_reference_fitting_frame_1; + std::vector tmp_reference_fitting_frame_2; + if (has_user_defined_fitting) { + cvm::atom_pos reference_fitting_cog_1, reference_fitting_cog_2; + for (i_atom = 0; i_atom < reference_fitting_frames[min_frame_index_1].size(); ++i_atom) { + reference_fitting_cog_1 += reference_fitting_frames[min_frame_index_1][i_atom]; + reference_fitting_cog_2 += reference_fitting_frames[min_frame_index_2][i_atom]; + } + reference_fitting_cog_1 /= reference_fitting_frames[min_frame_index_1].size(); + reference_fitting_cog_2 /= reference_fitting_frames[min_frame_index_2].size(); + tmp_reference_fitting_frame_1.resize(reference_fitting_frames[min_frame_index_1].size()); + tmp_reference_fitting_frame_2.resize(reference_fitting_frames[min_frame_index_2].size()); + for (i_atom = 0; i_atom < reference_fitting_frames[min_frame_index_1].size(); ++i_atom) { + tmp_reference_fitting_frame_1[i_atom] = reference_fitting_frames[min_frame_index_1][i_atom] - reference_fitting_cog_1; + tmp_reference_fitting_frame_2[i_atom] = reference_fitting_frames[min_frame_index_2][i_atom] - reference_fitting_cog_2; + } + rot_v4.calc_optimal_rotation(tmp_reference_fitting_frame_1, tmp_reference_fitting_frame_2); + } else { + rot_v4.calc_optimal_rotation(tmp_reference_frame_1, tmp_reference_frame_2); + } + for (i_atom = 0; i_atom < atoms->size(); ++i_atom) { + v1[i_atom] = reference_frames[min_frame_index_1][i_atom] - (*(comp_atoms[min_frame_index_1]))[i_atom].pos; + v2[i_atom] = (*(comp_atoms[min_frame_index_2]))[i_atom].pos - reference_frames[min_frame_index_2][i_atom]; + // v4 only computes in gzpath + // v4 = s_m - s_(m-1) + v4[i_atom] = rot_v4.q.rotate(tmp_reference_frame_1[i_atom]) - tmp_reference_frame_2[i_atom]; + } + if (min_frame_index_3 < 0 || min_frame_index_3 > M) { + v3 = v4; + } else { + cvm::atom_pos reference_cog_3; + for (i_atom = 0; i_atom < atoms->size(); ++i_atom) { + reference_cog_3 += reference_frames[min_frame_index_3][i_atom]; + } + reference_cog_3 /= reference_frames[min_frame_index_3].size(); + std::vector tmp_reference_frame_3(reference_frames[min_frame_index_3].size()); + for (i_atom = 0; i_atom < atoms->size(); ++i_atom) { + tmp_reference_frame_3[i_atom] = reference_frames[min_frame_index_3][i_atom] - reference_cog_3; + } + if (has_user_defined_fitting) { + cvm::atom_pos reference_fitting_cog_3; + for (i_atom = 0; i_atom < reference_fitting_frames[min_frame_index_3].size(); ++i_atom) { + reference_fitting_cog_3 += reference_fitting_frames[min_frame_index_3][i_atom]; + } + reference_fitting_cog_3 /= reference_fitting_frames[min_frame_index_3].size(); + std::vector tmp_reference_fitting_frame_3(reference_fitting_frames[min_frame_index_3].size()); + for (i_atom = 0; i_atom < reference_fitting_frames[min_frame_index_3].size(); ++i_atom) { + tmp_reference_fitting_frame_3[i_atom] = reference_fitting_frames[min_frame_index_3][i_atom] - reference_fitting_cog_3; + } + rot_v3.calc_optimal_rotation(tmp_reference_fitting_frame_1, tmp_reference_fitting_frame_3); + } else { + rot_v3.calc_optimal_rotation(tmp_reference_frame_1, tmp_reference_frame_3); + } + for (i_atom = 0; i_atom < atoms->size(); ++i_atom) { + // v3 = s_(m+1) - s_m + v3[i_atom] = tmp_reference_frame_3[i_atom] - rot_v3.q.rotate(tmp_reference_frame_1[i_atom]); + } + } +} + +void colvar::gzpath::calc_value() { + computeValue(); + x = z; +} + +void colvar::gzpath::calc_gradients() { + computeDerivatives(); + cvm::rvector tmp_atom_grad_v1, tmp_atom_grad_v2; + for (size_t i_atom = 0; i_atom < atoms->size(); ++i_atom) { + tmp_atom_grad_v1 = -1.0 * dzdv1[i_atom]; + tmp_atom_grad_v2 = dzdv2[i_atom]; + (*(comp_atoms[min_frame_index_1]))[i_atom].grad += tmp_atom_grad_v1; + (*(comp_atoms[min_frame_index_2]))[i_atom].grad += tmp_atom_grad_v2; + } +} + +void colvar::gzpath::apply_force(colvarvalue const &force) { + // The force applied to this CV is scalar type + cvm::real const &F = force.real_value; + (*(comp_atoms[min_frame_index_1])).apply_colvar_force(F); + (*(comp_atoms[min_frame_index_2])).apply_colvar_force(F); +} + +colvar::linearCombination::linearCombination(std::string const &conf): cvc(conf) { + GeometricPathCV::init_string_cv_map(string_cv_map); + // Lookup all available sub-cvcs + for (auto it_cv_map = string_cv_map.begin(); it_cv_map != string_cv_map.end(); ++it_cv_map) { + if (key_lookup(conf, it_cv_map->first.c_str())) { + std::vector sub_cvc_confs; + get_key_string_multi_value(conf, it_cv_map->first.c_str(), sub_cvc_confs); + for (auto it_sub_cvc_conf = sub_cvc_confs.begin(); it_sub_cvc_conf != sub_cvc_confs.end(); ++it_sub_cvc_conf) { + cv.push_back((it_cv_map->second)(*(it_sub_cvc_conf))); + } + } + } + // Sort all sub CVs by their names + std::sort(cv.begin(), cv.end(), compareColvarComponent); + for (auto it_sub_cv = cv.begin(); it_sub_cv != cv.end(); ++it_sub_cv) { + for (auto it_atom_group = (*it_sub_cv)->atom_groups.begin(); it_atom_group != (*it_sub_cv)->atom_groups.end(); ++it_atom_group) { + register_atom_group(*it_atom_group); + } + } + x.type(cv[0]->value()); + x.reset(); + use_explicit_gradients = true; + for (size_t i_cv = 0; i_cv < cv.size(); ++i_cv) { + if (!cv[i_cv]->is_enabled(f_cvc_explicit_gradient)) { + use_explicit_gradients = false; + } + } + if (!use_explicit_gradients) { + disable(f_cvc_explicit_gradient); + } +} + +cvm::real colvar::linearCombination::getPolynomialFactorOfCVGradient(size_t i_cv) const { + cvm::real factor_polynomial = 1.0; + if (cv[i_cv]->value().type() == colvarvalue::type_scalar) { + factor_polynomial = cv[i_cv]->sup_coeff * cv[i_cv]->sup_np * cvm::pow(cv[i_cv]->value().real_value, cv[i_cv]->sup_np - 1); + } else { + factor_polynomial = cv[i_cv]->sup_coeff; + } + return factor_polynomial; +} + +colvar::linearCombination::~linearCombination() { + for (auto it = cv.begin(); it != cv.end(); ++it) { + delete (*it); + } +} + +void colvar::linearCombination::calc_value() { + x.reset(); + for (size_t i_cv = 0; i_cv < cv.size(); ++i_cv) { + cv[i_cv]->calc_value(); + colvarvalue current_cv_value(cv[i_cv]->value()); + // polynomial combination allowed + if (current_cv_value.type() == colvarvalue::type_scalar) { + x += cv[i_cv]->sup_coeff * (cvm::pow(current_cv_value.real_value, cv[i_cv]->sup_np)); + } else { + x += cv[i_cv]->sup_coeff * current_cv_value; + } + } +} + +void colvar::linearCombination::calc_gradients() { + for (size_t i_cv = 0; i_cv < cv.size(); ++i_cv) { + cv[i_cv]->calc_gradients(); + if ( cv[i_cv]->is_enabled(f_cvc_explicit_gradient) && + !cv[i_cv]->is_enabled(f_cvc_scalable) && + !cv[i_cv]->is_enabled(f_cvc_scalable_com)) { + cvm::real factor_polynomial = getPolynomialFactorOfCVGradient(i_cv); + for (size_t j_elem = 0; j_elem < cv[i_cv]->value().size(); ++j_elem) { + for (size_t k_ag = 0 ; k_ag < cv[i_cv]->atom_groups.size(); ++k_ag) { + for (size_t l_atom = 0; l_atom < (cv[i_cv]->atom_groups)[k_ag]->size(); ++l_atom) { + (*(cv[i_cv]->atom_groups)[k_ag])[l_atom].grad = factor_polynomial * (*(cv[i_cv]->atom_groups)[k_ag])[l_atom].grad; + } + } + } + } + } +} + +void colvar::linearCombination::apply_force(colvarvalue const &force) { + for (size_t i_cv = 0; i_cv < cv.size(); ++i_cv) { + // If this CV us explicit gradients, then atomic gradients is already calculated + // We can apply the force to atom groups directly + if ( cv[i_cv]->is_enabled(f_cvc_explicit_gradient) && + !cv[i_cv]->is_enabled(f_cvc_scalable) && + !cv[i_cv]->is_enabled(f_cvc_scalable_com) + ) { + for (size_t k_ag = 0 ; k_ag < cv[i_cv]->atom_groups.size(); ++k_ag) { + (cv[i_cv]->atom_groups)[k_ag]->apply_colvar_force(force.real_value); + } + } else { + // Compute factors for polynomial combinations + cvm::real factor_polynomial = getPolynomialFactorOfCVGradient(i_cv); + colvarvalue cv_force = force.real_value * factor_polynomial; + cv[i_cv]->apply_force(cv_force); + } + } +} + +colvar::CVBasedPath::CVBasedPath(std::string const &conf): cvc(conf) { + GeometricPathCV::init_string_cv_map(string_cv_map); + // Lookup all available sub-cvcs + for (auto it_cv_map = string_cv_map.begin(); it_cv_map != string_cv_map.end(); ++it_cv_map) { + if (key_lookup(conf, it_cv_map->first.c_str())) { + std::vector sub_cvc_confs; + get_key_string_multi_value(conf, it_cv_map->first.c_str(), sub_cvc_confs); + for (auto it_sub_cvc_conf = sub_cvc_confs.begin(); it_sub_cvc_conf != sub_cvc_confs.end(); ++it_sub_cvc_conf) { + cv.push_back((it_cv_map->second)(*(it_sub_cvc_conf))); + } + } + } + // Sort all sub CVs by their names + std::sort(cv.begin(), cv.end(), compareColvarComponent); + // Register atom groups and determine the colvar type for reference + std::vector tmp_cv; + for (auto it_sub_cv = cv.begin(); it_sub_cv != cv.end(); ++it_sub_cv) { + for (auto it_atom_group = (*it_sub_cv)->atom_groups.begin(); it_atom_group != (*it_sub_cv)->atom_groups.end(); ++it_atom_group) { + register_atom_group(*it_atom_group); + } + colvarvalue tmp_i_cv((*it_sub_cv)->value()); + tmp_i_cv.reset(); + tmp_cv.push_back(tmp_i_cv); + } + // Read path file + // Lookup all reference CV values + std::string path_filename; + get_keyval(conf, "pathFile", path_filename); + cvm::log(std::string("Reading path file: ") + path_filename + std::string("\n")); + std::ifstream ifs_path(path_filename); + if (!ifs_path.is_open()) { + cvm::error("Error: failed to open path file.\n"); + } + std::string line; + const std::string token(" "); + total_reference_frames = 0; + while (std::getline(ifs_path, line)) { + std::vector fields; + split_string(line, token, fields); + size_t num_value_required = 0; + for (size_t i_cv = 0; i_cv < tmp_cv.size(); ++i_cv) { + const size_t value_size = tmp_cv[i_cv].size(); + num_value_required += value_size; + cvm::log(std::string("Reading CV ") + cv[i_cv]->name + std::string(" with ") + cvm::to_str(value_size) + std::string(" value(s)\n")); + if (num_value_required <= fields.size()) { + size_t start_index = num_value_required - value_size; + for (size_t i = start_index; i < num_value_required; ++i) { + tmp_cv[i_cv][i] = std::atof(fields[i].c_str()); + cvm::log(fields[i] + std::string(" ")); + } + cvm::log(std::string("\n")); + } else { + cvm::error("Error: incorrect format of path file.\n"); + } + } + if (!fields.empty()) { + ref_cv.push_back(tmp_cv); + ++total_reference_frames; + } + } + x.type(colvarvalue::type_scalar); + use_explicit_gradients = true; + for (size_t i_cv = 0; i_cv < cv.size(); ++i_cv) { + if (!cv[i_cv]->is_enabled(f_cvc_explicit_gradient)) { + use_explicit_gradients = false; + } + } + if (!use_explicit_gradients) { + disable(f_cvc_explicit_gradient); + } +} + +void colvar::CVBasedPath::computeReferenceDistance(std::vector& result) { + for (size_t i_cv = 0; i_cv < cv.size(); ++i_cv) { + cv[i_cv]->calc_value(); + } + for (size_t i_frame = 0; i_frame < ref_cv.size(); ++i_frame) { + cvm::real rmsd_i = 0.0; + for (size_t i_cv = 0; i_cv < cv.size(); ++i_cv) { + colvarvalue ref_cv_value(ref_cv[i_frame][i_cv]); + colvarvalue current_cv_value(cv[i_cv]->value()); + // polynomial combination allowed + if (current_cv_value.type() == colvarvalue::type_scalar) { + // wrapping is already in dist2 + rmsd_i += cv[i_cv]->dist2(cv[i_cv]->sup_coeff * (cvm::pow(current_cv_value.real_value, cv[i_cv]->sup_np)), ref_cv_value.real_value); + } else { + rmsd_i += cv[i_cv]->dist2(cv[i_cv]->sup_coeff * current_cv_value, ref_cv_value); + } + } + rmsd_i /= cvm::real(cv.size()); + rmsd_i = cvm::sqrt(rmsd_i); + result[i_frame] = rmsd_i; + } +} + +cvm::real colvar::CVBasedPath::getPolynomialFactorOfCVGradient(size_t i_cv) const { + cvm::real factor_polynomial = 1.0; + if (cv[i_cv]->value().type() == colvarvalue::type_scalar) { + factor_polynomial = cv[i_cv]->sup_coeff * cv[i_cv]->sup_np * cvm::pow(cv[i_cv]->value().real_value, cv[i_cv]->sup_np - 1); + } else { + factor_polynomial = cv[i_cv]->sup_coeff; + } + return factor_polynomial; +} + +colvar::CVBasedPath::~CVBasedPath() { + for (auto it = cv.begin(); it != cv.end(); ++it) { + delete (*it); + } +} + +colvar::gspathCV::gspathCV(std::string const &conf): CVBasedPath(conf) { + function_type = "gspathCV"; + cvm::log(std::string("Total number of frames: ") + cvm::to_str(total_reference_frames) + std::string("\n")); + // Initialize variables for future calculation + get_keyval(conf, "useSecondClosestFrame", use_second_closest_frame, true); + if (use_second_closest_frame == true) { + cvm::log(std::string("Geometric path s(σ) will use the second closest frame to compute s_(m-1)\n")); + } else { + cvm::log(std::string("Geometric path s(σ) will use the neighbouring frame to compute s_(m-1)\n")); + } + get_keyval(conf, "useThirdClosestFrame", use_third_closest_frame, false); + if (use_third_closest_frame == true) { + cvm::log(std::string("Geometric path s(σ) will use the third closest frame to compute s_(m+1)\n")); + } else { + cvm::log(std::string("Geometric path s(σ) will use the neighbouring frame to compute s_(m+1)\n")); + } + GeometricPathCV::GeometricPathBase::initialize(cv.size(), ref_cv[0], total_reference_frames, use_second_closest_frame, use_third_closest_frame); + x.type(colvarvalue::type_scalar); + use_explicit_gradients = true; + for (size_t i_cv = 0; i_cv < cv.size(); ++i_cv) { + if (!cv[i_cv]->is_enabled(f_cvc_explicit_gradient)) { + use_explicit_gradients = false; + } + } + if (!use_explicit_gradients) { + cvm::log("Geometric path s(σ) will use implicit gradients.\n"); + disable(f_cvc_explicit_gradient); + } +} + +colvar::gspathCV::~gspathCV() {} + +void colvar::gspathCV::updateReferenceDistances() { + computeReferenceDistance(frame_distances); +} + +void colvar::gspathCV::prepareVectors() { + // Compute v1, v2 and v3 + for (size_t i_cv = 0; i_cv < cv.size(); ++i_cv) { + // values of sub-cvc are computed in update_distances + // cv[i_cv]->calc_value(); + colvarvalue f1_ref_cv_i_value(ref_cv[min_frame_index_1][i_cv]); + colvarvalue f2_ref_cv_i_value(ref_cv[min_frame_index_2][i_cv]); + colvarvalue current_cv_value(cv[i_cv]->value()); + // polynomial combination allowed + if (current_cv_value.type() == colvarvalue::type_scalar) { + v1[i_cv] = f1_ref_cv_i_value.real_value - cv[i_cv]->sup_coeff * (cvm::pow(current_cv_value.real_value, cv[i_cv]->sup_np)); + v2[i_cv] = cv[i_cv]->sup_coeff * (cvm::pow(current_cv_value.real_value, cv[i_cv]->sup_np)) - f2_ref_cv_i_value.real_value; + } else { + v1[i_cv] = f1_ref_cv_i_value - cv[i_cv]->sup_coeff * current_cv_value; + v2[i_cv] = cv[i_cv]->sup_coeff * current_cv_value - f2_ref_cv_i_value; + } + cv[i_cv]->wrap(v1[i_cv]); + cv[i_cv]->wrap(v2[i_cv]); + } + if (min_frame_index_3 < 0 || min_frame_index_3 > M) { + for (size_t i_cv = 0; i_cv < cv.size(); ++i_cv) { + v3[i_cv] = ref_cv[min_frame_index_1][i_cv] - ref_cv[min_frame_index_2][i_cv]; + cv[i_cv]->wrap(v3[i_cv]); + } + } else { + for (size_t i_cv = 0; i_cv < cv.size(); ++i_cv) { + v3[i_cv] = ref_cv[min_frame_index_3][i_cv] - ref_cv[min_frame_index_1][i_cv]; + cv[i_cv]->wrap(v3[i_cv]); + } + } +} + +void colvar::gspathCV::calc_value() { + computeValue(); + x = s; +} + +void colvar::gspathCV::calc_gradients() { + computeDerivatives(); + for (size_t i_cv = 0; i_cv < cv.size(); ++i_cv) { + // No matter whether the i-th cv uses implicit gradient, compute it first. + cv[i_cv]->calc_gradients(); + // If the gradient is not implicit, then add the gradients to its atom groups + if ( cv[i_cv]->is_enabled(f_cvc_explicit_gradient) && + !cv[i_cv]->is_enabled(f_cvc_scalable) && + !cv[i_cv]->is_enabled(f_cvc_scalable_com)) { + // Temporary variables storing gradients + colvarvalue tmp_cv_grad_v1(cv[i_cv]->value()); + colvarvalue tmp_cv_grad_v2(cv[i_cv]->value()); + // Compute factors for polynomial combinations + cvm::real factor_polynomial = getPolynomialFactorOfCVGradient(i_cv); + // Loop over all elements of the corresponding colvar value + for (size_t j_elem = 0; j_elem < cv[i_cv]->value().size(); ++j_elem) { + // ds/dz, z = vector of CVs + tmp_cv_grad_v1[j_elem] = -1.0 * sign * 0.5 * dfdv1[i_cv][j_elem] / M; + tmp_cv_grad_v2[j_elem] = sign * 0.5 * dfdv2[i_cv][j_elem] / M; + // Apply the gradients to the atom groups in i-th cv + // Loop over all atom groups + for (size_t k_ag = 0 ; k_ag < cv[i_cv]->atom_groups.size(); ++k_ag) { + // Loop over all atoms in the k-th atom group + for (size_t l_atom = 0; l_atom < (cv[i_cv]->atom_groups)[k_ag]->size(); ++l_atom) { + // Chain rule + (*(cv[i_cv]->atom_groups)[k_ag])[l_atom].grad = factor_polynomial * ((*(cv[i_cv]->atom_groups)[k_ag])[l_atom].grad * tmp_cv_grad_v1[j_elem] + (*(cv[i_cv]->atom_groups)[k_ag])[l_atom].grad * tmp_cv_grad_v2[j_elem]); + } + } + } + } + } +} + +void colvar::gspathCV::apply_force(colvarvalue const &force) { + for (size_t i_cv = 0; i_cv < cv.size(); ++i_cv) { + // If this CV us explicit gradients, then atomic gradients is already calculated + // We can apply the force to atom groups directly + if ( cv[i_cv]->is_enabled(f_cvc_explicit_gradient) && + !cv[i_cv]->is_enabled(f_cvc_scalable) && + !cv[i_cv]->is_enabled(f_cvc_scalable_com) + ) { + for (size_t k_ag = 0 ; k_ag < cv[i_cv]->atom_groups.size(); ++k_ag) { + (cv[i_cv]->atom_groups)[k_ag]->apply_colvar_force(force.real_value); + } + } else { + // Temporary variables storing gradients + colvarvalue tmp_cv_grad_v1(cv[i_cv]->value()); + colvarvalue tmp_cv_grad_v2(cv[i_cv]->value()); + // Compute factors for polynomial combinations + cvm::real factor_polynomial = getPolynomialFactorOfCVGradient(i_cv); + for (size_t j_elem = 0; j_elem < cv[i_cv]->value().size(); ++j_elem) { + // ds/dz, z = vector of CVs + tmp_cv_grad_v1[j_elem] = -1.0 * sign * 0.5 * dfdv1[i_cv][j_elem] / M; + tmp_cv_grad_v2[j_elem] = sign * 0.5 * dfdv2[i_cv][j_elem] / M; + } + colvarvalue cv_force = force.real_value * factor_polynomial * (tmp_cv_grad_v1 + tmp_cv_grad_v2); + cv[i_cv]->apply_force(cv_force); + } + } +} + +colvar::gzpathCV::gzpathCV(std::string const &conf): CVBasedPath(conf) { + function_type = "gzpathCV"; + cvm::log(std::string("Total number of frames: ") + cvm::to_str(total_reference_frames) + std::string("\n")); + // Initialize variables for future calculation + M = cvm::real(total_reference_frames - 1); + m = 1.0; + get_keyval(conf, "useSecondClosestFrame", use_second_closest_frame, true); + if (use_second_closest_frame == true) { + cvm::log(std::string("Geometric path z(σ) will use the second closest frame to compute s_(m-1)\n")); + } else { + cvm::log(std::string("Geometric path z(σ) will use the neighbouring frame to compute s_(m-1)\n")); + } + get_keyval(conf, "useThirdClosestFrame", use_third_closest_frame, false); + if (use_third_closest_frame == true) { + cvm::log(std::string("Geometric path z(σ) will use the third closest frame to compute s_(m+1)\n")); + } else { + cvm::log(std::string("Geometric path z(σ) will use the neighbouring frame to compute s_(m+1)\n")); + } + bool b_use_z_square = false; + get_keyval(conf, "useZsquare", b_use_z_square, false); + if (b_use_z_square == true) { + cvm::log(std::string("Geometric path z(σ) will use the square of distance from current frame to path compute z\n")); + } + GeometricPathCV::GeometricPathBase::initialize(cv.size(), ref_cv[0], total_reference_frames, use_second_closest_frame, use_third_closest_frame, b_use_z_square); + x.type(colvarvalue::type_scalar); + use_explicit_gradients = true; + for (size_t i_cv = 0; i_cv < cv.size(); ++i_cv) { + if (!cv[i_cv]->is_enabled(f_cvc_explicit_gradient)) { + use_explicit_gradients = false; + } + } + if (!use_explicit_gradients) { + cvm::log("Geometric path z(σ) will use implicit gradients.\n"); + disable(f_cvc_explicit_gradient); + } +} + +colvar::gzpathCV::~gzpathCV() { +} + +void colvar::gzpathCV::updateReferenceDistances() { + computeReferenceDistance(frame_distances); +} + +void colvar::gzpathCV::prepareVectors() { + // Compute v1, v2 and v3 + for (size_t i_cv = 0; i_cv < cv.size(); ++i_cv) { + // values of sub-cvc are computed in update_distances + // cv[i_cv]->calc_value(); + colvarvalue f1_ref_cv_i_value(ref_cv[min_frame_index_1][i_cv]); + colvarvalue f2_ref_cv_i_value(ref_cv[min_frame_index_2][i_cv]); + colvarvalue current_cv_value(cv[i_cv]->value()); + // polynomial combination allowed + if (current_cv_value.type() == colvarvalue::type_scalar) { + v1[i_cv] = f1_ref_cv_i_value.real_value - cv[i_cv]->sup_coeff * (cvm::pow(current_cv_value.real_value, cv[i_cv]->sup_np)); + v2[i_cv] = cv[i_cv]->sup_coeff * (cvm::pow(current_cv_value.real_value, cv[i_cv]->sup_np)) - f2_ref_cv_i_value.real_value; + } else { + v1[i_cv] = f1_ref_cv_i_value - cv[i_cv]->sup_coeff * current_cv_value; + v2[i_cv] = cv[i_cv]->sup_coeff * current_cv_value - f2_ref_cv_i_value; + } + v4[i_cv] = f1_ref_cv_i_value - f2_ref_cv_i_value; + cv[i_cv]->wrap(v1[i_cv]); + cv[i_cv]->wrap(v2[i_cv]); + cv[i_cv]->wrap(v4[i_cv]); + } + if (min_frame_index_3 < 0 || min_frame_index_3 > M) { + for (size_t i_cv = 0; i_cv < cv.size(); ++i_cv) { + v3[i_cv] = ref_cv[min_frame_index_1][i_cv] - ref_cv[min_frame_index_2][i_cv]; + cv[i_cv]->wrap(v3[i_cv]); + } + } else { + for (size_t i_cv = 0; i_cv < cv.size(); ++i_cv) { + v3[i_cv] = ref_cv[min_frame_index_3][i_cv] - ref_cv[min_frame_index_1][i_cv]; + cv[i_cv]->wrap(v3[i_cv]); + } + } +} + +void colvar::gzpathCV::calc_value() { + computeValue(); + x = z; +} + +void colvar::gzpathCV::calc_gradients() { + computeDerivatives(); + for (size_t i_cv = 0; i_cv < cv.size(); ++i_cv) { + // No matter whether the i-th cv uses implicit gradient, compute it first. + cv[i_cv]->calc_gradients(); + // If the gradient is not implicit, then add the gradients to its atom groups + if ( cv[i_cv]->is_enabled(f_cvc_explicit_gradient) && + !cv[i_cv]->is_enabled(f_cvc_scalable) && + !cv[i_cv]->is_enabled(f_cvc_scalable_com)) { + // Temporary variables storing gradients + colvarvalue tmp_cv_grad_v1 = -1.0 * dzdv1[i_cv]; + colvarvalue tmp_cv_grad_v2 = 1.0 * dzdv2[i_cv]; + // Compute factors for polynomial combinations + cvm::real factor_polynomial = getPolynomialFactorOfCVGradient(i_cv); + for (size_t j_elem = 0; j_elem < cv[i_cv]->value().size(); ++j_elem) { + // Apply the gradients to the atom groups in i-th cv + // Loop over all atom groups + for (size_t k_ag = 0 ; k_ag < cv[i_cv]->atom_groups.size(); ++k_ag) { + // Loop over all atoms in the k-th atom group + for (size_t l_atom = 0; l_atom < (cv[i_cv]->atom_groups)[k_ag]->size(); ++l_atom) { + // Chain rule + (*(cv[i_cv]->atom_groups)[k_ag])[l_atom].grad = factor_polynomial * ((*(cv[i_cv]->atom_groups)[k_ag])[l_atom].grad * tmp_cv_grad_v1[j_elem] + (*(cv[i_cv]->atom_groups)[k_ag])[l_atom].grad * tmp_cv_grad_v2[j_elem]); + } + } + } + } + } +} + +void colvar::gzpathCV::apply_force(colvarvalue const &force) { + for (size_t i_cv = 0; i_cv < cv.size(); ++i_cv) { + // If this CV us explicit gradients, then atomic gradients is already calculated + // We can apply the force to atom groups directly + if ( cv[i_cv]->is_enabled(f_cvc_explicit_gradient) && + !cv[i_cv]->is_enabled(f_cvc_scalable) && + !cv[i_cv]->is_enabled(f_cvc_scalable_com)) { + for (size_t k_ag = 0 ; k_ag < cv[i_cv]->atom_groups.size(); ++k_ag) { + (cv[i_cv]->atom_groups)[k_ag]->apply_colvar_force(force.real_value); + } + } + else { + colvarvalue tmp_cv_grad_v1 = -1.0 * dzdv1[i_cv]; + colvarvalue tmp_cv_grad_v2 = 1.0 * dzdv2[i_cv]; + // Temporary variables storing gradients + // Compute factors for polynomial combinations + cvm::real factor_polynomial = getPolynomialFactorOfCVGradient(i_cv); + colvarvalue cv_force = force.real_value * factor_polynomial * (tmp_cv_grad_v1 + tmp_cv_grad_v2); + cv[i_cv]->apply_force(cv_force); + } + } +} + +void GeometricPathCV::init_string_cv_map(std::map>& string_cv_map) { + string_cv_map["distance"] = [](const std::string& conf){return new colvar::distance(conf);}; + string_cv_map["dihedral"] = [](const std::string& conf){return new colvar::dihedral(conf);}; + string_cv_map["angle"] = [](const std::string& conf){return new colvar::angle(conf);}; + string_cv_map["rmsd"] = [](const std::string& conf){return new colvar::rmsd(conf);}; + string_cv_map["gyration"] = [](const std::string& conf){return new colvar::gyration(conf);}; + string_cv_map["inertia"] = [](const std::string& conf){return new colvar::inertia(conf);}; + string_cv_map["inertiaZ"] = [](const std::string& conf){return new colvar::inertia_z(conf);}; + string_cv_map["tilt"] = [](const std::string& conf){return new colvar::tilt(conf);}; + string_cv_map["distanceZ"] = [](const std::string& conf){return new colvar::distance_z(conf);}; + string_cv_map["distanceXY"] = [](const std::string& conf){return new colvar::distance_xy(conf);}; + string_cv_map["polarTheta"] = [](const std::string& conf){return new colvar::polar_theta(conf);}; + string_cv_map["polarPhi"] = [](const std::string& conf){return new colvar::polar_phi(conf);}; + string_cv_map["distanceVec"] = [](const std::string& conf){return new colvar::distance_vec(conf);}; + string_cv_map["orientationAngle"] = [](const std::string& conf){return new colvar::orientation_angle(conf);}; + string_cv_map["distancePairs"] = [](const std::string& conf){return new colvar::distance_pairs(conf);}; + string_cv_map["dipoleMagnitude"] = [](const std::string& conf){return new colvar::dipole_magnitude(conf);}; + string_cv_map["coordNum"] = [](const std::string& conf){return new colvar::coordnum(conf);}; + string_cv_map["selfCoordNum"] = [](const std::string& conf){return new colvar::selfcoordnum(conf);}; + string_cv_map["dipoleAngle"] = [](const std::string& conf){return new colvar::dipole_angle(conf);}; + string_cv_map["orientation"] = [](const std::string& conf){return new colvar::orientation(conf);}; + string_cv_map["orientationProj"] = [](const std::string& conf){return new colvar::orientation_proj(conf);}; + string_cv_map["eigenvector"] = [](const std::string& conf){return new colvar::eigenvector(conf);}; + string_cv_map["cartesian"] = [](const std::string& conf){return new colvar::cartesian(conf);}; + string_cv_map["alpha"] = [](const std::string& conf){return new colvar::alpha_angles(conf);}; + string_cv_map["dihedralPC"] = [](const std::string& conf){return new colvar::dihedPC(conf);}; + string_cv_map["linearCombination"] = [](const std::string& conf){return new colvar::linearCombination(conf);}; +} + +#endif diff --git a/lib/colvars/colvarcomp_protein.cpp b/lib/colvars/colvarcomp_protein.cpp index b9f9c60cdb8e71b1f51d0fc536d6fd9be49a0083..aa61cdf1dcf5f2bec565840731fb7ef5c0969223 100644 --- a/lib/colvars/colvarcomp_protein.cpp +++ b/lib/colvars/colvarcomp_protein.cpp @@ -7,6 +7,8 @@ // If you wish to distribute your changes, please submit them to the // Colvars repository at GitHub. +#include + #include "colvarmodule.h" #include "colvarvalue.h" #include "colvarparse.h" diff --git a/lib/colvars/colvargrid.cpp b/lib/colvars/colvargrid.cpp index dc1a709edbcc7a463bf547f9244d89b84e087081..bc5ac3c57c6f9a2db1ca6e4f1be0a286299444ee 100644 --- a/lib/colvars/colvargrid.cpp +++ b/lib/colvars/colvargrid.cpp @@ -109,7 +109,9 @@ cvm::real colvar_grid_scalar::entropy() const { cvm::real sum = 0.0; for (size_t i = 0; i < nt; i++) { - sum += -1.0 * data[i] * cvm::logn(data[i]); + if (data[i] >0) { + sum += -1.0 * data[i] * cvm::logn(data[i]); + } } cvm::real bin_volume = 1.0; for (size_t id = 0; id < widths.size(); id++) { diff --git a/lib/colvars/colvargrid.h b/lib/colvars/colvargrid.h index 2ba0566e492abb8b6f2790051c667302a1d77f7c..7792b7d0df195bb2a68bebb511c7ff891419b7cd 100644 --- a/lib/colvars/colvargrid.h +++ b/lib/colvars/colvargrid.h @@ -557,11 +557,11 @@ public: data[i] *= a; } - /// \brief Assign all zero elements a scalar constant (fast loop) - inline void remove_zeros(cvm::real const &a) + /// \brief Assign values that are smaller than scalar constant the latter value (fast loop) + inline void remove_small_values(cvm::real const &a) { for (size_t i = 0; i < nt; i++) - if(data[i]==0) data[i] = a; + if(data[i] #include #include @@ -58,6 +57,28 @@ bool colvarparse::get_key_string_value(std::string const &conf, return b_found_any; } +bool colvarparse::get_key_string_multi_value(std::string const &conf, + char const *key, std::vector& data) +{ + bool b_found = false, b_found_any = false; + size_t save_pos = 0, found_count = 0; + + data.clear(); + + do { + std::string data_this = ""; + b_found = key_lookup(conf, key, &data_this, &save_pos); + if (b_found) { + if (!b_found_any) + b_found_any = true; + found_count++; + data.push_back(data_this); + } + } while (b_found); + + return b_found_any; +} + template void colvarparse::mark_key_set_user(std::string const &key_str, @@ -843,3 +864,18 @@ int colvarparse::check_braces(std::string const &conf, } return (brace_count != 0) ? INPUT_ERROR : COLVARS_OK; } + +void colvarparse::split_string(const std::string& data, const std::string& delim, std::vector& dest) { + size_t index = 0, new_index = 0; + std::string tmpstr; + while (index != data.length()) { + new_index = data.find(delim, index); + if (new_index != std::string::npos) tmpstr = data.substr(index, new_index - index); + else tmpstr = data.substr(index, data.length()); + if (!tmpstr.empty()) { + dest.push_back(tmpstr); + } + if (new_index == std::string::npos) break; + index = new_index + 1; + } +} diff --git a/lib/colvars/colvarparse.h b/lib/colvars/colvarparse.h index 8501ee8c14b2b541999f191b4465cd3167c43b86..f4ead26601b8ea38f8742c9cb068efe8535b4b79 100644 --- a/lib/colvars/colvarparse.h +++ b/lib/colvars/colvarparse.h @@ -212,6 +212,10 @@ protected: bool get_key_string_value(std::string const &conf, char const *key, std::string &data); + /// Get multiple strings from repeated instances of a same keyword + bool get_key_string_multi_value(std::string const &conf, + char const *key, std::vector& data); + /// Template for single-value keyword parsers template bool _get_keyval_scalar_(std::string const &conf, @@ -322,6 +326,12 @@ public: /// from this position static int check_braces(std::string const &conf, size_t const start_pos); + /// \brief Split a string with a specified delimiter into a vector + /// \param data The string to be splitted + /// \param delim A delimiter + /// \param dest A destination vector to store the splitted results + static void split_string(const std::string& data, const std::string& delim, std::vector& dest); + protected: /// \brief List of legal keywords for this object: this is updated diff --git a/lib/colvars/colvarproxy.cpp b/lib/colvars/colvarproxy.cpp index 5f8e82d30aa454e1425a3e7c4642a51b76bc0adc..f0779845567a9a216bc8c3b7492f3751f4c2c77b 100644 --- a/lib/colvars/colvarproxy.cpp +++ b/lib/colvars/colvarproxy.cpp @@ -7,8 +7,14 @@ // If you wish to distribute your changes, please submit them to the // Colvars repository at GitHub. +#if !defined(WIN32) || defined(__CYGWIN__) +#include +#endif +#include + #include #include +#include #if defined(_OPENMP) #include @@ -704,28 +710,39 @@ std::ostream * colvarproxy_io::output_stream(std::string const &output_name, if (cvm::debug()) { cvm::log("Using colvarproxy::output_stream()\n"); } - std::list::iterator osi = output_files.begin(); - std::list::iterator osni = output_stream_names.begin(); - for ( ; osi != output_files.end(); osi++, osni++) { - if (*osni == output_name) { - return *osi; - } - } + + std::ostream *os = get_output_stream(output_name); + if (os != NULL) return os; + if (!(mode & (std::ios_base::app | std::ios_base::ate))) { backup_file(output_name); } - std::ofstream *os = new std::ofstream(output_name.c_str(), mode); - if (!os->is_open()) { + std::ofstream *osf = new std::ofstream(output_name.c_str(), mode); + if (!osf->is_open()) { cvm::error("Error: cannot write to file/channel \""+output_name+"\".\n", FILE_ERROR); return NULL; } output_stream_names.push_back(output_name); - output_files.push_back(os); - return os; + output_files.push_back(osf); + return osf; } +std::ostream *colvarproxy_io::get_output_stream(std::string const &output_name) +{ + std::list::iterator osi = output_files.begin(); + std::list::iterator osni = output_stream_names.begin(); + for ( ; osi != output_files.end(); osi++, osni++) { + if (*osni == output_name) { + return *osi; + } + } + return NULL; +} + + + int colvarproxy_io::flush_output_stream(std::ostream *os) { std::list::iterator osi = output_files.begin(); @@ -761,10 +778,45 @@ int colvarproxy_io::close_output_stream(std::string const &output_name) int colvarproxy_io::backup_file(char const *filename) { + // TODO implement this using rename_file() return COLVARS_NOT_IMPLEMENTED; } +int colvarproxy_io::remove_file(char const *filename) +{ + if (std::remove(filename)) { + if (errno != ENOENT) { + return cvm::error("Error: in removing file \""+std::string(filename)+ + "\".\n.", + FILE_ERROR); + } + } + return COLVARS_OK; +} + + +int colvarproxy_io::rename_file(char const *filename, char const *newfilename) +{ + int error_code = COLVARS_OK; +#if defined(WIN32) && !defined(__CYGWIN__) + // On straight Windows, must remove the destination before renaming it + error_code |= remove_file(newfilename); +#endif + int rename_exit_code = 0; + while ((rename_exit_code = std::rename(filename, newfilename)) != 0) { + if (errno == EINTR) continue; + // Call log() instead of error to allow the next try + cvm::log("Error: in renaming file \""+std::string(filename)+"\" to \""+ + std::string(newfilename)+"\".\n."); + error_code |= FILE_ERROR; + if (errno == EXDEV) continue; + break; + } + return rename_exit_code ? error_code : COLVARS_OK; +} + + colvarproxy::colvarproxy() { @@ -826,4 +878,3 @@ int colvarproxy::get_version_from_string(char const *version_string) is >> newint; return newint; } - diff --git a/lib/colvars/colvarproxy.h b/lib/colvars/colvarproxy.h index 3bbdfe522e12e248b364dd73d0718e91bd7f827d..21944106f185d8fe2d8370df34e2193abdd63dc7 100644 --- a/lib/colvars/colvarproxy.h +++ b/lib/colvars/colvarproxy.h @@ -571,7 +571,10 @@ public: /// if this is not open already, then open it virtual std::ostream *output_stream(std::string const &output_name, std::ios_base::openmode mode = - std::ios_base::out); + std::ios_base::out); + + /// Returns a reference to output_name if it exists, NULL otherwise + virtual std::ostream *get_output_stream(std::string const &output_name); /// \brief Flushes the given output channel virtual int flush_output_stream(std::ostream *os); @@ -588,6 +591,25 @@ public: return backup_file(filename.c_str()); } + /// Remove the given file + int remove_file(char const *filename); + + /// Remove the given file + inline int remove_file(std::string const &filename) + { + return remove_file(filename.c_str()); + } + + /// Rename the given file + int rename_file(char const *filename, char const *newfilename); + + /// Rename the given file + inline int rename_file(std::string const &filename, + std::string const &newfilename) + { + return rename_file(filename.c_str(), newfilename.c_str()); + } + /// \brief Prefix of the input state file inline std::string & input_prefix() { diff --git a/lib/colvars/colvars_version.h b/lib/colvars/colvars_version.h index 2521fdf8723fda180e43d644a7f34206cad887a5..77b3bd7e38ad2c4305b7248dcf4d00206dbf2266 100644 --- a/lib/colvars/colvars_version.h +++ b/lib/colvars/colvars_version.h @@ -1,5 +1,5 @@ #ifndef COLVARS_VERSION -#define COLVARS_VERSION "2019-04-26" +#define COLVARS_VERSION "2019-08-05" // This file is part of the Collective Variables module (Colvars). // The original version of Colvars and its updates are located at: // https://github.com/colvars/colvars diff --git a/lib/gpu/lal_answer.cpp b/lib/gpu/lal_answer.cpp index bd8c7ef843b91aca1122477f347033dea0d06401..aa6d33d33492890080ed09661a6d715939d3a7c4 100644 --- a/lib/gpu/lal_answer.cpp +++ b/lib/gpu/lal_answer.cpp @@ -15,7 +15,7 @@ #include "lal_answer.h" -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define AnswerT Answer template @@ -311,4 +311,4 @@ void AnswerT::cq(const int cq_index) { } template class Answer; - +} diff --git a/lib/gpu/lal_atom.cpp b/lib/gpu/lal_atom.cpp index 222ba0525e3f6c5816093b4ba5067433eab67774..bc25c00d93f2d8e836ef066af5a1706a12a0432b 100644 --- a/lib/gpu/lal_atom.cpp +++ b/lib/gpu/lal_atom.cpp @@ -15,7 +15,7 @@ #include "lal_atom.h" -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define AtomT Atom template @@ -349,4 +349,4 @@ void AtomT::compile_kernels(UCL_Device &dev) { #endif template class Atom; - +} diff --git a/lib/gpu/lal_base_atomic.cpp b/lib/gpu/lal_base_atomic.cpp index da54f1dca39d250f90a64533374edbb4be78b0af..4aadd3754c049e194f8f9551a2aa72d259b59204 100644 --- a/lib/gpu/lal_base_atomic.cpp +++ b/lib/gpu/lal_base_atomic.cpp @@ -14,7 +14,8 @@ ***************************************************************************/ #include "lal_base_atomic.h" -using namespace LAMMPS_AL; + +namespace LAMMPS_AL { #define BaseAtomicT BaseAtomic extern Device global_device; @@ -285,4 +286,4 @@ void BaseAtomicT::compile_kernels(UCL_Device &dev, const void *pair_str, } template class BaseAtomic; - +} diff --git a/lib/gpu/lal_base_charge.cpp b/lib/gpu/lal_base_charge.cpp index a3ec710baaad668b56ebfe8f7c86fa17c57d4fcc..760e759201b1d22f9630eb7a07278c803f2ac3e7 100644 --- a/lib/gpu/lal_base_charge.cpp +++ b/lib/gpu/lal_base_charge.cpp @@ -15,7 +15,7 @@ ***************************************************************************/ #include "lal_base_charge.h" -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define BaseChargeT BaseCharge extern Device global_device; @@ -302,4 +302,4 @@ void BaseChargeT::compile_kernels(UCL_Device &dev, const void *pair_str, } template class BaseCharge; - +} diff --git a/lib/gpu/lal_base_dipole.cpp b/lib/gpu/lal_base_dipole.cpp index 9fc7e1b2355dada4b74d35a838497ec5816036b6..56dcaf8e1248ca9665447a6ab7ceb9102b25a7f5 100644 --- a/lib/gpu/lal_base_dipole.cpp +++ b/lib/gpu/lal_base_dipole.cpp @@ -15,7 +15,7 @@ ***************************************************************************/ #include "lal_base_dipole.h" -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define BaseDipoleT BaseDipole extern Device global_device; @@ -311,4 +311,4 @@ void BaseDipoleT::compile_kernels(UCL_Device &dev, const void *pair_str, } template class BaseDipole; - +} diff --git a/lib/gpu/lal_base_dpd.cpp b/lib/gpu/lal_base_dpd.cpp index eb5c2088a6604c39c4cd63a614f01ad4b678fbd0..66c8cf09e9214e5d3e8e4b366e2f148c21165fff 100644 --- a/lib/gpu/lal_base_dpd.cpp +++ b/lib/gpu/lal_base_dpd.cpp @@ -15,7 +15,7 @@ ***************************************************************************/ #include "lal_base_dpd.h" -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define BaseDPDT BaseDPD extern Device global_device; @@ -308,4 +308,4 @@ void BaseDPDT::compile_kernels(UCL_Device &dev, const void *pair_str, } template class BaseDPD; - +} diff --git a/lib/gpu/lal_base_ellipsoid.cpp b/lib/gpu/lal_base_ellipsoid.cpp index eea5344e33c3ea7bcdf112a183bff9dc1cd2f628..b8d0b7a66666f08b17e531d20c25036ec630c790 100644 --- a/lib/gpu/lal_base_ellipsoid.cpp +++ b/lib/gpu/lal_base_ellipsoid.cpp @@ -15,7 +15,7 @@ #include "lal_base_ellipsoid.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #if defined(USE_OPENCL) #include "ellipsoid_nbor_cl.h" @@ -488,4 +488,4 @@ void BaseEllipsoidT::compile_kernels(UCL_Device &dev, } template class BaseEllipsoid; - +} diff --git a/lib/gpu/lal_base_three.cpp b/lib/gpu/lal_base_three.cpp index 0510b84d92009e5541542aabe39cb3a344c31da8..dc5678dd2429d7e4d423b5ef26d95bb5d8fffb1c 100644 --- a/lib/gpu/lal_base_three.cpp +++ b/lib/gpu/lal_base_three.cpp @@ -14,7 +14,7 @@ ***************************************************************************/ #include "lal_base_three.h" -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define BaseThreeT BaseThree extern Device global_device; @@ -397,4 +397,4 @@ void BaseThreeT::compile_kernels(UCL_Device &dev, const void *pair_str, } template class BaseThree; - +} diff --git a/lib/gpu/lal_beck.cpp b/lib/gpu/lal_beck.cpp index 165a02b71ac4697a717db96185d1c4b68cfa2090..be1722c32c829c5234df069dc7631e2b0fb11ce6 100644 --- a/lib/gpu/lal_beck.cpp +++ b/lib/gpu/lal_beck.cpp @@ -23,7 +23,7 @@ const char *beck=0; #include "lal_beck.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define BeckT Beck extern Device device; @@ -150,3 +150,4 @@ void BeckT::loop(const bool _eflag, const bool _vflag) { } template class Beck; +} diff --git a/lib/gpu/lal_born.cpp b/lib/gpu/lal_born.cpp index 7c1ed944d38f477c319ef6cbe180c9e9bb8561f3..4a6b789687d2a93d39ee9abdcc32a442090126b5 100644 --- a/lib/gpu/lal_born.cpp +++ b/lib/gpu/lal_born.cpp @@ -23,7 +23,7 @@ const char *born=0; #include "lal_born.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define BornT Born extern Device device; @@ -179,3 +179,4 @@ void BornT::loop(const bool _eflag, const bool _vflag) { } template class Born; +} diff --git a/lib/gpu/lal_born_coul_long.cpp b/lib/gpu/lal_born_coul_long.cpp index 116d44d58fd340e13b75439dab4d380dd13de89b..1b147395f69d96bf61761017ab285ffd61286d2d 100644 --- a/lib/gpu/lal_born_coul_long.cpp +++ b/lib/gpu/lal_born_coul_long.cpp @@ -23,7 +23,7 @@ const char *born_coul_long=0; #include "lal_born_coul_long.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define BornCoulLongT BornCoulLong extern Device device; @@ -173,3 +173,4 @@ void BornCoulLongT::loop(const bool _eflag, const bool _vflag) { } template class BornCoulLong; +} diff --git a/lib/gpu/lal_born_coul_long_cs.cpp b/lib/gpu/lal_born_coul_long_cs.cpp index e7fb946f148949f3b4d50dc71e662458f32977fd..24de1e3a06df4f84bcf8ee3e50590114e965b4dc 100644 --- a/lib/gpu/lal_born_coul_long_cs.cpp +++ b/lib/gpu/lal_born_coul_long_cs.cpp @@ -23,7 +23,7 @@ const char *born_coul_long_cs=0; #include "lal_born_coul_long_cs.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define BornCoulLongCST BornCoulLongCS extern Device device; @@ -93,3 +93,4 @@ int BornCoulLongCST::init(const int ntypes, double **host_cutsq, double **host_r } template class BornCoulLongCS; +} diff --git a/lib/gpu/lal_born_coul_wolf.cpp b/lib/gpu/lal_born_coul_wolf.cpp index c44b8414635abcb6a872b46544e52c1fa5a738da..1624dd9d508c1144ad2f6d1fbbb2f47ab327259b 100644 --- a/lib/gpu/lal_born_coul_wolf.cpp +++ b/lib/gpu/lal_born_coul_wolf.cpp @@ -23,7 +23,7 @@ const char *born_coul_wolf=0; #include "lal_born_coul_wolf.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define BornCoulWolfT BornCoulWolf extern Device device; @@ -174,3 +174,4 @@ void BornCoulWolfT::loop(const bool _eflag, const bool _vflag) { } template class BornCoulWolf; +} diff --git a/lib/gpu/lal_born_coul_wolf_cs.cpp b/lib/gpu/lal_born_coul_wolf_cs.cpp index bdb1c31e557b9f91f9308036cdf31ee46d87271f..8deceeb1f42ee973fe495088e262adec6c5b0b67 100644 --- a/lib/gpu/lal_born_coul_wolf_cs.cpp +++ b/lib/gpu/lal_born_coul_wolf_cs.cpp @@ -23,7 +23,7 @@ const char *born_coul_wolf_cs=0; #include "lal_born_coul_wolf_cs.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define BornCoulWolfCST BornCoulWolfCS extern Device device; @@ -95,3 +95,4 @@ int BornCoulWolfCST::init(const int ntypes, double **host_cutsq, double **host_r } template class BornCoulWolfCS; +} diff --git a/lib/gpu/lal_buck.cpp b/lib/gpu/lal_buck.cpp index 0da4068d51af390d79c7be6788281d9d3075dd88..5a335a1e516a930aeb33e127926a79194a1640fe 100644 --- a/lib/gpu/lal_buck.cpp +++ b/lib/gpu/lal_buck.cpp @@ -23,7 +23,7 @@ const char *buck=0; #include "lal_buck.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define BuckT Buck extern Device device; @@ -168,3 +168,4 @@ void BuckT::loop(const bool _eflag, const bool _vflag) { } template class Buck; +} diff --git a/lib/gpu/lal_buck_coul.cpp b/lib/gpu/lal_buck_coul.cpp index e4f829fc5c4ece53ad8bd68de2e817f89494c8e5..25607eae17767d24467a0d99dbdcc21e3a351681 100644 --- a/lib/gpu/lal_buck_coul.cpp +++ b/lib/gpu/lal_buck_coul.cpp @@ -23,7 +23,7 @@ const char *buck_coul=0; #include "lal_buck_coul.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define BuckCoulT BuckCoul extern Device device; @@ -161,3 +161,4 @@ void BuckCoulT::loop(const bool _eflag, const bool _vflag) { } template class BuckCoul; +} diff --git a/lib/gpu/lal_buck_coul_long.cpp b/lib/gpu/lal_buck_coul_long.cpp index 81faada116067972223c2f53470e2eb7d8c08deb..1c0288c2d8a1e15ae51789c72870f560b90f70ff 100644 --- a/lib/gpu/lal_buck_coul_long.cpp +++ b/lib/gpu/lal_buck_coul_long.cpp @@ -23,7 +23,7 @@ const char *buck_coul_long=0; #include "lal_buck_coul_long.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define BuckCoulLongT BuckCoulLong extern Device device; @@ -166,3 +166,4 @@ void BuckCoulLongT::loop(const bool _eflag, const bool _vflag) { } template class BuckCoulLong; +} diff --git a/lib/gpu/lal_charmm_long.cpp b/lib/gpu/lal_charmm_long.cpp index 9cd032b3c65b9bb76856b745992c9055e3493124..a78996a7d589e6ef3fa66a91a8653638bef7256d 100644 --- a/lib/gpu/lal_charmm_long.cpp +++ b/lib/gpu/lal_charmm_long.cpp @@ -23,7 +23,7 @@ const char *charmm_long=0; #include "lal_charmm_long.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define CHARMMLongT CHARMMLong extern Device device; @@ -174,3 +174,4 @@ void CHARMMLongT::loop(const bool _eflag, const bool _vflag) { } template class CHARMMLong; +} diff --git a/lib/gpu/lal_colloid.cpp b/lib/gpu/lal_colloid.cpp index fb2b643e5eca9811eda2761af2cd4165fd6322fb..c441d5096880e9c01f82837f02cfeb46421e47e8 100644 --- a/lib/gpu/lal_colloid.cpp +++ b/lib/gpu/lal_colloid.cpp @@ -23,7 +23,7 @@ const char *colloid=0; #include "lal_colloid.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define ColloidT Colloid extern Device device; @@ -179,3 +179,4 @@ void ColloidT::loop(const bool _eflag, const bool _vflag) { } template class Colloid; +} diff --git a/lib/gpu/lal_coul.cpp b/lib/gpu/lal_coul.cpp index a06a29e610700bd4652b36f740789668160e6893..3e29215c9138027b5fa47c24ef0dd885b4aa2f7b 100644 --- a/lib/gpu/lal_coul.cpp +++ b/lib/gpu/lal_coul.cpp @@ -23,7 +23,7 @@ const char *coul=0; #include "lal_coul.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define CoulT Coul extern Device device; @@ -164,3 +164,4 @@ void CoulT::loop(const bool _eflag, const bool _vflag) { } template class Coul; +} diff --git a/lib/gpu/lal_coul_debye.cpp b/lib/gpu/lal_coul_debye.cpp index 9098aeacb10f0e91118d5be6cb948b51bd40d73e..08ceb9930031266d3e4037f145818d280463eb1a 100644 --- a/lib/gpu/lal_coul_debye.cpp +++ b/lib/gpu/lal_coul_debye.cpp @@ -23,7 +23,7 @@ const char *coul_debye=0; #include "lal_coul_debye.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define CoulDebyeT CoulDebye extern Device device; @@ -165,3 +165,4 @@ void CoulDebyeT::loop(const bool _eflag, const bool _vflag) { } template class CoulDebye; +} diff --git a/lib/gpu/lal_coul_dsf.cpp b/lib/gpu/lal_coul_dsf.cpp index 32c4342fbef09a86fdd0fcef685a3af2ce5b7dc8..fe1fbfede7c687ded50d4661e7a9ac64d766b833 100644 --- a/lib/gpu/lal_coul_dsf.cpp +++ b/lib/gpu/lal_coul_dsf.cpp @@ -23,7 +23,7 @@ const char *coul_dsf=0; #include "lal_coul_dsf.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define CoulDSFT CoulDSF extern Device device; @@ -151,3 +151,4 @@ void CoulDSFT::loop(const bool _eflag, const bool _vflag) { } template class CoulDSF; +} diff --git a/lib/gpu/lal_coul_long.cpp b/lib/gpu/lal_coul_long.cpp index b4c6a44d2f1e7e5a1395bfcd96a08804de808353..02097a2c617dee32bbda9a5c397d220f5dd77ec2 100644 --- a/lib/gpu/lal_coul_long.cpp +++ b/lib/gpu/lal_coul_long.cpp @@ -23,7 +23,7 @@ const char *coul_long=0; #include "lal_coul_long.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define CoulLongT CoulLong extern Device pair_gpu_device; @@ -156,3 +156,4 @@ void CoulLongT::loop(const bool _eflag, const bool _vflag) { } template class CoulLong; +} diff --git a/lib/gpu/lal_coul_long_cs.cpp b/lib/gpu/lal_coul_long_cs.cpp index 7afa0ae5d21bfb95bbf5c18315907250e7155318..32b569161097e0e7b0e4459e855aee36a77f04ae 100644 --- a/lib/gpu/lal_coul_long_cs.cpp +++ b/lib/gpu/lal_coul_long_cs.cpp @@ -23,7 +23,7 @@ const char *coul_long_cs=0; #include "lal_coul_long_cs.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define CoulLongCST CoulLongCS extern Device pair_gpu_device; @@ -76,3 +76,4 @@ int CoulLongCST::init(const int ntypes, double **host_scale, } template class CoulLongCS; +} diff --git a/lib/gpu/lal_device.cpp b/lib/gpu/lal_device.cpp index 5534d32e5fa6a921beaa5df6052be25f571f5333..5bd306ea5b45be9c5830fafbfd1fea1b9ec2eee5 100644 --- a/lib/gpu/lal_device.cpp +++ b/lib/gpu/lal_device.cpp @@ -17,6 +17,7 @@ #include "lal_precision.h" #include #include +#include #ifdef _OPENMP #include #endif @@ -29,7 +30,7 @@ const char *device=0; #include "device_cubin.h" #endif -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define DeviceT Device template @@ -761,7 +762,9 @@ double DeviceT::host_memory_usage() const { template class Device; Device global_device; +} +using namespace LAMMPS_AL; int lmp_init_device(MPI_Comm world, MPI_Comm replica, const int first_gpu, const int last_gpu, const int gpu_mode, const double particle_split, const int nthreads, @@ -780,4 +783,3 @@ double lmp_gpu_forces(double **f, double **tor, double *eatom, double **vatom, double *virial, double &ecoul) { return global_device.fix_gpu(f,tor,eatom,vatom,virial,ecoul); } - diff --git a/lib/gpu/lal_dipole_lj.cpp b/lib/gpu/lal_dipole_lj.cpp index c97b76c82030e4d4204c48de672875bc6ccf80ff..b0929e2ffb64f85664806eaa80abe4656a3fd12a 100644 --- a/lib/gpu/lal_dipole_lj.cpp +++ b/lib/gpu/lal_dipole_lj.cpp @@ -23,7 +23,7 @@ const char *dipole_lj=0; #include "lal_dipole_lj.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define DipoleLJT DipoleLJ extern Device device; @@ -168,3 +168,4 @@ void DipoleLJT::loop(const bool _eflag, const bool _vflag) { } template class DipoleLJ; +} diff --git a/lib/gpu/lal_dipole_lj_sf.cpp b/lib/gpu/lal_dipole_lj_sf.cpp index a33f38084fe18a4ee5bb51f144fdccf3dbfea3f6..dcf95bb126989a5f6ac49cca6c1a515de1eb740b 100644 --- a/lib/gpu/lal_dipole_lj_sf.cpp +++ b/lib/gpu/lal_dipole_lj_sf.cpp @@ -23,7 +23,7 @@ const char *dipole_lj_sf=0; #include "lal_dipole_lj_sf.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define DipoleLJSFT DipoleLJSF extern Device device; @@ -168,3 +168,4 @@ void DipoleLJSFT::loop(const bool _eflag, const bool _vflag) { } template class DipoleLJSF; +} diff --git a/lib/gpu/lal_dipole_long_lj.cpp b/lib/gpu/lal_dipole_long_lj.cpp index 251e1def92972a9cfd317d0033a5b4e6893213a1..9648e9b15eba4941cc897289fc0c267527f9eb46 100644 --- a/lib/gpu/lal_dipole_long_lj.cpp +++ b/lib/gpu/lal_dipole_long_lj.cpp @@ -23,7 +23,7 @@ const char *dipole_long_lj=0; #include "lal_dipole_long_lj.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define DipoleLongLJT DipoleLongLJ extern Device device; @@ -171,3 +171,4 @@ void DipoleLongLJT::loop(const bool _eflag, const bool _vflag) { } template class DipoleLongLJ; +} diff --git a/lib/gpu/lal_dpd.cpp b/lib/gpu/lal_dpd.cpp index 4f6f2d641f507d1d3d3346fc6f8ab0eb14b66b11..c5cbc7eb53cef52b627e0aef447d8c1e73a9f3f9 100644 --- a/lib/gpu/lal_dpd.cpp +++ b/lib/gpu/lal_dpd.cpp @@ -23,7 +23,7 @@ const char *dpd=0; #include "lal_dpd.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define DPDT DPD extern Device device; @@ -168,3 +168,4 @@ void DPDT::update_coeff(int ntypes, double **host_a0, double **host_gamma, } template class DPD; +} diff --git a/lib/gpu/lal_eam.cpp b/lib/gpu/lal_eam.cpp index b83972f4dbe26b26ea17dcec30e05926c8bed9b2..8c81353f364f8f9965114036c46f039b27404021 100644 --- a/lib/gpu/lal_eam.cpp +++ b/lib/gpu/lal_eam.cpp @@ -23,7 +23,7 @@ const char *eam=0; #include "lal_eam.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define EAMT EAM @@ -531,3 +531,4 @@ void EAMT::loop2(const bool _eflag, const bool _vflag) { } template class EAM; +} diff --git a/lib/gpu/lal_gauss.cpp b/lib/gpu/lal_gauss.cpp index 1ef215d7fff56ff4e85a710806d44820ba810e86..2f965758eb50c088fc30919bd95e9fa2a2374200 100644 --- a/lib/gpu/lal_gauss.cpp +++ b/lib/gpu/lal_gauss.cpp @@ -23,7 +23,7 @@ const char *gauss=0; #include "lal_gauss.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define GaussT Gauss extern Device device; @@ -159,3 +159,4 @@ void GaussT::loop(const bool _eflag, const bool _vflag) { } template class Gauss; +} diff --git a/lib/gpu/lal_gayberne.cpp b/lib/gpu/lal_gayberne.cpp index ba15af672e7bfecba7f819701881681b63a66fa3..f17fc50f5f5965ad335a155617a67e59799280d1 100644 --- a/lib/gpu/lal_gayberne.cpp +++ b/lib/gpu/lal_gayberne.cpp @@ -26,7 +26,7 @@ const char *gayberne_lj=0; #include "lal_gayberne.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define GayBerneT GayBerne extern Device device; @@ -315,4 +315,4 @@ void GayBerneT::loop(const bool _eflag, const bool _vflag) { } template class GayBerne; - +} diff --git a/lib/gpu/lal_lj.cpp b/lib/gpu/lal_lj.cpp index 978b33e5d7bb31d39e23ce4953fbb171c1a3644b..5bd015e364fc767d286914f3ba03cddb1bc4ab59 100644 --- a/lib/gpu/lal_lj.cpp +++ b/lib/gpu/lal_lj.cpp @@ -23,7 +23,7 @@ const char *lj=0; #include "lal_lj.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define LJT LJ extern Device device; @@ -168,3 +168,4 @@ void LJT::loop(const bool _eflag, const bool _vflag) { } template class LJ; +} diff --git a/lib/gpu/lal_lj96.cpp b/lib/gpu/lal_lj96.cpp index 191f211ae4bb3b37ea1e403f3de9a6ca6262cf67..6f74cd0f1954b1e718ca379192c7b0653be308e1 100644 --- a/lib/gpu/lal_lj96.cpp +++ b/lib/gpu/lal_lj96.cpp @@ -23,7 +23,7 @@ const char *lj96=0; #include "lal_lj96.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define LJ96T LJ96 extern Device device; @@ -152,3 +152,4 @@ void LJ96T::loop(const bool _eflag, const bool _vflag) { } template class LJ96; +} diff --git a/lib/gpu/lal_lj96.cu b/lib/gpu/lal_lj96.cu index 3bb7750022174ce2128a70e4ccf295f644c9648e..8dd63ef9203f206fc452089ceebd13890176c11e 100644 --- a/lib/gpu/lal_lj96.cu +++ b/lib/gpu/lal_lj96.cu @@ -174,6 +174,7 @@ __kernel void k_lj96_fast(const __global numtyp4 *restrict x_, numtyp r6inv = r2inv*r2inv*r2inv; numtyp r3inv = ucl_sqrt(r6inv); numtyp force = r2inv*r6inv*(lj1[mtype].x*r3inv-lj1[mtype].y); + force*=factor_lj; f.x+=delx*force; f.y+=dely*force; diff --git a/lib/gpu/lal_lj_class2_long.cpp b/lib/gpu/lal_lj_class2_long.cpp index 497e5989ade0d2e2d7491645c343117f3caa37ae..24b07212edf19d91b3507ea7a2a99a7a56905ea8 100644 --- a/lib/gpu/lal_lj_class2_long.cpp +++ b/lib/gpu/lal_lj_class2_long.cpp @@ -23,7 +23,7 @@ const char *lj_class2_long=0; #include "lal_lj_class2_long.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define LJClass2LongT LJClass2Long @@ -164,4 +164,4 @@ void LJClass2LongT::loop(const bool _eflag, const bool _vflag) { } template class LJClass2Long; - +} diff --git a/lib/gpu/lal_lj_coul.cpp b/lib/gpu/lal_lj_coul.cpp index a8255318bd0982a69146d4a67bde200a92059b8b..59ce9c5e61e58aaab92b6a94245b182ac27f63a3 100644 --- a/lib/gpu/lal_lj_coul.cpp +++ b/lib/gpu/lal_lj_coul.cpp @@ -23,7 +23,7 @@ const char *lj_coul=0; #include "lal_lj_coul.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define LJCoulT LJCoul extern Device device; @@ -164,3 +164,4 @@ void LJCoulT::loop(const bool _eflag, const bool _vflag) { } template class LJCoul; +} diff --git a/lib/gpu/lal_lj_coul_debye.cpp b/lib/gpu/lal_lj_coul_debye.cpp index 92167f314f3874e4d376768fe1af8b08e17b20ab..556a0a5cd32caa77d0a334681b71324fdff99f2b 100644 --- a/lib/gpu/lal_lj_coul_debye.cpp +++ b/lib/gpu/lal_lj_coul_debye.cpp @@ -23,7 +23,7 @@ const char *lj_coul_debye=0; #include "lal_lj_coul_debye.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define LJCoulDebyeT LJCoulDebye extern Device device; @@ -166,3 +166,4 @@ void LJCoulDebyeT::loop(const bool _eflag, const bool _vflag) { } template class LJCoulDebye; +} diff --git a/lib/gpu/lal_lj_coul_long.cpp b/lib/gpu/lal_lj_coul_long.cpp index 29d648bed2a234ea32ed818dc64aab4418fc387c..66897a4aa76eead274b8e0d3aa38348d8e80aa29 100644 --- a/lib/gpu/lal_lj_coul_long.cpp +++ b/lib/gpu/lal_lj_coul_long.cpp @@ -23,7 +23,7 @@ const char *lj_coul_long=0; #include "lal_lj_coul_long.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define LJCoulLongT LJCoulLong extern Device device; @@ -181,3 +181,4 @@ void LJCoulLongT::loop(const bool _eflag, const bool _vflag) { } template class LJCoulLong; +} diff --git a/lib/gpu/lal_lj_coul_msm.cpp b/lib/gpu/lal_lj_coul_msm.cpp index 1358de9ee14ef70211ab394cc1f920dfb4f5957c..9a17d068ecf5ac8b530f9a95f859d1d60380fc98 100644 --- a/lib/gpu/lal_lj_coul_msm.cpp +++ b/lib/gpu/lal_lj_coul_msm.cpp @@ -23,7 +23,7 @@ const char *lj_coul_msm=0; #include "lal_lj_coul_msm.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define LJCoulMSMT LJCoulMSM extern Device device; @@ -198,3 +198,4 @@ void LJCoulMSMT::loop(const bool _eflag, const bool _vflag) { } template class LJCoulMSM; +} diff --git a/lib/gpu/lal_lj_cubic.cpp b/lib/gpu/lal_lj_cubic.cpp index 21ea22845c603602ab5f84a67ffc7fbf952754c4..f8200ec03736d80464c4538f3a641939fa260714 100644 --- a/lib/gpu/lal_lj_cubic.cpp +++ b/lib/gpu/lal_lj_cubic.cpp @@ -23,7 +23,7 @@ const char *lj_cubic=0; #include "lal_lj_cubic.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define LJCubicT LJCubic extern Device device; @@ -157,3 +157,4 @@ void LJCubicT::loop(const bool _eflag, const bool _vflag) { } template class LJCubic; +} diff --git a/lib/gpu/lal_lj_dsf.cpp b/lib/gpu/lal_lj_dsf.cpp index 1efac3e821abf2e0e15a480796289fac474f1372..b888f33f0097a0a064c1500944bdb9d45a50b85e 100644 --- a/lib/gpu/lal_lj_dsf.cpp +++ b/lib/gpu/lal_lj_dsf.cpp @@ -23,7 +23,7 @@ const char *lj_dsf=0; #include "lal_lj_dsf.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define LJDSFT LJDSF extern Device device; @@ -166,3 +166,4 @@ void LJDSFT::loop(const bool _eflag, const bool _vflag) { } template class LJDSF; +} diff --git a/lib/gpu/lal_lj_expand.cpp b/lib/gpu/lal_lj_expand.cpp index 34a4d71c0b10d63f1f2f839b0862615bc9e368eb..1c58cecfae7b7f63cf7cf1e1e851243c27b1cdd3 100644 --- a/lib/gpu/lal_lj_expand.cpp +++ b/lib/gpu/lal_lj_expand.cpp @@ -23,7 +23,7 @@ const char *lj_expand=0; #include "lal_lj_expand.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define LJExpandT LJExpand extern Device device; @@ -171,3 +171,4 @@ void LJExpandT::loop(const bool _eflag, const bool _vflag) { } template class LJExpand; +} diff --git a/lib/gpu/lal_lj_expand_coul_long.cpp b/lib/gpu/lal_lj_expand_coul_long.cpp index 32a4f8120e2e42d40ae6f67bcf960515182b3ca0..3e5e00ef6aa0727e057da201fda8a62b980be956 100644 --- a/lib/gpu/lal_lj_expand_coul_long.cpp +++ b/lib/gpu/lal_lj_expand_coul_long.cpp @@ -23,7 +23,7 @@ const char *lj_expand_coul_long=0; #include "lal_lj_expand_coul_long.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define LJExpandCoulLongT LJExpandCoulLong extern Device device; @@ -181,3 +181,4 @@ void LJExpandCoulLongT::loop(const bool _eflag, const bool _vflag) { } template class LJExpandCoulLong; +} diff --git a/lib/gpu/lal_lj_gromacs.cpp b/lib/gpu/lal_lj_gromacs.cpp index 75f5a419172a91b92c4822da8e3fac067cfbb274..0563151ddd99b664e7d3504a6167b2a15184ad4a 100644 --- a/lib/gpu/lal_lj_gromacs.cpp +++ b/lib/gpu/lal_lj_gromacs.cpp @@ -23,7 +23,7 @@ const char *lj_gromacs=0; #include "lal_lj_gromacs.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define LJGROMACST LJGROMACS extern Device device; @@ -162,3 +162,4 @@ void LJGROMACST::loop(const bool _eflag, const bool _vflag) { } template class LJGROMACS; +} diff --git a/lib/gpu/lal_lj_sdk.cpp b/lib/gpu/lal_lj_sdk.cpp index 618555e38a794687cb2d6fde7c0c8ae2a57445db..c6a282576cb8fe3219a60847c95b4769b7045887 100644 --- a/lib/gpu/lal_lj_sdk.cpp +++ b/lib/gpu/lal_lj_sdk.cpp @@ -23,7 +23,7 @@ const char *lj_sdk=0; #include "lal_lj_sdk.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define CGCMMT CGCMM extern Device device; @@ -152,3 +152,4 @@ void CGCMMT::loop(const bool _eflag, const bool _vflag) { } template class CGCMM; +} diff --git a/lib/gpu/lal_lj_sdk_long.cpp b/lib/gpu/lal_lj_sdk_long.cpp index 46caf6bd36ddac20244f928901bed9a7cf1d6717..74dbfc40e33cf7b5d3b62d99857661c7e3299594 100644 --- a/lib/gpu/lal_lj_sdk_long.cpp +++ b/lib/gpu/lal_lj_sdk_long.cpp @@ -23,7 +23,7 @@ const char *lj_sdk_long=0; #include "lal_lj_sdk_long.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define CGCMMLongT CGCMMLong extern Device device; @@ -164,3 +164,4 @@ void CGCMMLongT::loop(const bool _eflag, const bool _vflag) { } template class CGCMMLong; +} diff --git a/lib/gpu/lal_mie.cpp b/lib/gpu/lal_mie.cpp index 1510275047dd10236af3d8bf80acd248c424419e..394d1f8a2fd4fe70a1e5b7dd41efce91528a03e6 100644 --- a/lib/gpu/lal_mie.cpp +++ b/lib/gpu/lal_mie.cpp @@ -23,7 +23,7 @@ const char *mie=0; #include "lal_mie.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define MieT Mie extern Device device; @@ -150,3 +150,4 @@ void MieT::loop(const bool _eflag, const bool _vflag) { } template class Mie; +} diff --git a/lib/gpu/lal_morse.cpp b/lib/gpu/lal_morse.cpp index cbdf9288638dca0b25a4a989f7a6ea1eb28fbb11..09da65d252c238ec99a4f83ae15b186c5b4bc72e 100644 --- a/lib/gpu/lal_morse.cpp +++ b/lib/gpu/lal_morse.cpp @@ -23,7 +23,7 @@ const char *morse=0; #include "lal_morse.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define MorseT Morse extern Device device; @@ -150,4 +150,4 @@ void MorseT::loop(const bool _eflag, const bool _vflag) { } template class Morse; - +} diff --git a/lib/gpu/lal_pppm.cpp b/lib/gpu/lal_pppm.cpp index fefa1172ab7de37b65bd13208ab717de6f8d0eae..8b5012f31219628ea39737bfa287ecc83f39ceb6 100644 --- a/lib/gpu/lal_pppm.cpp +++ b/lib/gpu/lal_pppm.cpp @@ -25,7 +25,7 @@ const char *pppm_d=0; #include "lal_pppm.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define PPPMT PPPM extern Device global_device; @@ -402,3 +402,4 @@ void PPPMT::compile_kernels(UCL_Device &dev) { template class PPPM; template class PPPM; +} diff --git a/lib/gpu/lal_re_squared.cpp b/lib/gpu/lal_re_squared.cpp index 9513f5a6331af4c7f5c44996302e8d482b832ac1..81dc3b13a400a6a0b53d52423bc95ded4149738f 100644 --- a/lib/gpu/lal_re_squared.cpp +++ b/lib/gpu/lal_re_squared.cpp @@ -26,7 +26,7 @@ const char *re_squared_lj=0; #include "lal_re_squared.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define RESquaredT RESquared extern Device device; @@ -315,4 +315,4 @@ void RESquaredT::loop(const bool _eflag, const bool _vflag) { } template class RESquared; - +} diff --git a/lib/gpu/lal_soft.cpp b/lib/gpu/lal_soft.cpp index 727b112ea50d94463b6a9124d9de0bb4ba3b30de..8e944fa0a5f957aab4f57be91d5e0d41e2f9120e 100644 --- a/lib/gpu/lal_soft.cpp +++ b/lib/gpu/lal_soft.cpp @@ -23,7 +23,7 @@ const char *soft=0; #include "lal_soft.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define SoftT Soft extern Device device; @@ -158,3 +158,4 @@ void SoftT::loop(const bool _eflag, const bool _vflag) { } template class Soft; +} diff --git a/lib/gpu/lal_sw.cpp b/lib/gpu/lal_sw.cpp index 46b6382a6097aeaab518a2cc509b6eeb5d92e41b..5c7bd45c765d3f04fb74223521d39de636551371 100644 --- a/lib/gpu/lal_sw.cpp +++ b/lib/gpu/lal_sw.cpp @@ -23,7 +23,7 @@ const char *sw=0; #include "lal_sw.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define SWT SW extern Device device; @@ -262,4 +262,4 @@ void SWT::loop(const bool _eflag, const bool _vflag, const int evatom) { } template class SW; - +} diff --git a/lib/gpu/lal_table.cpp b/lib/gpu/lal_table.cpp index 0de59c84b212d712a34c07faeb4b3a4bbc9331a9..d07b2716e41bd70fcba841f8a056011f1080d09a 100644 --- a/lib/gpu/lal_table.cpp +++ b/lib/gpu/lal_table.cpp @@ -23,7 +23,7 @@ const char *table=0; #include "lal_table.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define TableT Table #define LOOKUP 0 @@ -337,3 +337,4 @@ void TableT::loop(const bool _eflag, const bool _vflag) { } template class Table; +} diff --git a/lib/gpu/lal_tersoff.cpp b/lib/gpu/lal_tersoff.cpp index ef55b98a2dba21347cc9830858f9663f0ff21b31..27143acb0c5ab91321f9f51b92a42c800aab516c 100644 --- a/lib/gpu/lal_tersoff.cpp +++ b/lib/gpu/lal_tersoff.cpp @@ -23,7 +23,7 @@ const char *tersoff=0; #include "lal_tersoff.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define TersoffT Tersoff extern Device device; @@ -329,4 +329,4 @@ void TersoffT::loop(const bool _eflag, const bool _vflag, const int evatom) { } template class Tersoff; - +} diff --git a/lib/gpu/lal_tersoff.cu b/lib/gpu/lal_tersoff.cu index 836f05660d7b066dcaf7398ed11e10e96eec7b07..2e29ca721b00d7c4a8563bce6f997c5d3a055ad7 100644 --- a/lib/gpu/lal_tersoff.cu +++ b/lib/gpu/lal_tersoff.cu @@ -308,8 +308,6 @@ __kernel void k_tersoff_zeta(const __global numtyp4 *restrict x_, delr1.z = jx.z-ix.z; numtyp rsq1 = delr1.x*delr1.x+delr1.y*delr1.y+delr1.z*delr1.z; -// if (rsq1 > cutsq[ijparam]) continue; - // compute zeta_ij z = (acctyp)0; @@ -355,13 +353,9 @@ __kernel void k_tersoff_zeta(const __global numtyp4 *restrict x_, rsq1, rsq2, delr1, delr2); } - //int jj = (nbor_j-offset_j-2*nbor_pitch)/n_stride; - //int idx = jj*n_stride + i*t_per_atom + offset_j; - //idx to zetaij is shifted by n_stride relative to nbor_j in dev_short_nbor + // idx to zetaij is shifted by n_stride relative to nbor_j in dev_short_nbor int idx = nbor_j; if (dev_packed==dev_nbor) idx -= n_stride; -// zeta_idx(dev_nbor,dev_packed, nbor_pitch, n_stride, t_per_atom, -// i, nbor_j, offset_j, idx); acc_zeta(z, tid, t_per_atom, offset_k); numtyp4 ts1_ijparam = ts1[ijparam]; //fetch4(ts1_ijparam,ijparam,ts1_tex); @@ -585,14 +579,9 @@ __kernel void k_tersoff_three_center(const __global numtyp4 *restrict x_, numtyp r1inv = ucl_rsqrt(rsq1); // look up for zeta_ij - - //int jj = (nbor_j-offset_j-2*nbor_pitch) / n_stride; - //int idx = jj*n_stride + i*t_per_atom + offset_j; - //idx to zetaij is shifted by n_stride relative to nbor_j in dev_short_nbor + // idx to zetaij is shifted by n_stride relative to nbor_j in dev_short_nbor int idx = nbor_j; if (dev_packed==dev_nbor) idx -= n_stride; -// zeta_idx(dev_nbor,dev_packed, nbor_pitch, n_stride, t_per_atom, -// i, nbor_j, offset_j, idx); acctyp4 zeta_ij = zetaij[idx]; // fetch(zeta_ij,idx,zeta_tex); numtyp force = zeta_ij.x*tpainv; numtyp prefactor = zeta_ij.y; @@ -823,13 +812,9 @@ __kernel void k_tersoff_three_end(const __global numtyp4 *restrict x_, offset_kf = red_acc[2*m+1]; } - //int iix = (ijnum - offset_kf - 2*nbor_pitch) / n_stride; - //int idx = iix*n_stride + j*t_per_atom + offset_kf; - //idx to zetaij is shifted by n_stride relative to ijnum in dev_short_nbor + // idx to zetaij is shifted by n_stride relative to ijnum in dev_short_nbor int idx = ijnum; if (dev_packed==dev_nbor) idx -= n_stride; -// zeta_idx(dev_nbor,dev_packed, nbor_pitch, n_stride, t_per_atom, -// j, ijnum, offset_kf, idx); acctyp4 zeta_ji = zetaij[idx]; // fetch(zeta_ji,idx,zeta_tex); numtyp force = zeta_ji.x*tpainv; numtyp prefactor_ji = zeta_ji.y; @@ -891,13 +876,10 @@ __kernel void k_tersoff_three_end(const __global numtyp4 *restrict x_, f.y += fi[1]; f.z += fi[2]; - //int kk = (nbor_k - offset_k - 2*nbor_pitch) / n_stride; - //int idx = kk*n_stride + j*t_per_atom + offset_k; - //idx to zetaij is shifted by n_stride relative to nbor_k in dev_short_nbor + // idx to zetaij is shifted by n_stride relative to nbor_k in dev_short_nbor int idx = nbor_k; if (dev_packed==dev_nbor) idx -= n_stride; -// zeta_idx(dev_nbor,dev_packed, nbor_pitch, n_stride, t_per_atom, -// j, nbor_k, offset_k, idx); + acctyp4 zeta_jk = zetaij[idx]; // fetch(zeta_jk,idx,zeta_tex); numtyp prefactor_jk = zeta_jk.y; int jkiparam=elem2param[jtype*nelements*nelements+ktype*nelements+itype]; @@ -1068,13 +1050,9 @@ __kernel void k_tersoff_three_end_vatom(const __global numtyp4 *restrict x_, offset_kf = red_acc[2*m+1]; } - //int iix = (ijnum - offset_kf - 2*nbor_pitch) / n_stride; - //int idx = iix*n_stride + j*t_per_atom + offset_kf; - //idx to zetaij is shifted by n_stride relative to ijnum in dev_short_nbor + // idx to zetaij is shifted by n_stride relative to ijnum in dev_short_nbor int idx = ijnum; if (dev_packed==dev_nbor) idx -= n_stride; -// zeta_idx(dev_nbor,dev_packed, nbor_pitch, n_stride, t_per_atom, -// j, ijnum, offset_kf, idx); acctyp4 zeta_ji = zetaij[idx]; // fetch(zeta_ji,idx,zeta_tex); numtyp force = zeta_ji.x*tpainv; numtyp prefactor_ji = zeta_ji.y; @@ -1143,13 +1121,9 @@ __kernel void k_tersoff_three_end_vatom(const __global numtyp4 *restrict x_, virial[4] += TWOTHIRD*(mdelr1[0]*fj[2] + delr2[0]*fk[2]); virial[5] += TWOTHIRD*(mdelr1[1]*fj[2] + delr2[1]*fk[2]); - //int kk = (nbor_k - offset_k - 2*nbor_pitch) / n_stride; - //int idx = kk*n_stride + j*t_per_atom + offset_k; - //idx to zetaij is shifted by n_stride relative to nbor_k in dev_short_nbor + // idx to zetaij is shifted by n_stride relative to nbor_k in dev_short_nbor int idx = nbor_k; if (dev_packed==dev_nbor) idx -= n_stride; -// zeta_idx(dev_nbor,dev_packed, nbor_pitch, n_stride, t_per_atom, -// j, nbor_k, offset_k, idx); acctyp4 zeta_jk = zetaij[idx]; // fetch(zeta_jk,idx,zeta_tex); numtyp prefactor_jk = zeta_jk.y; diff --git a/lib/gpu/lal_tersoff_mod.cpp b/lib/gpu/lal_tersoff_mod.cpp index 3cbb488cab878c497c0f0cf7eede5f9c5ce9663c..182859bdd4c0a0e89bdc4677e95ea0319852eeeb 100644 --- a/lib/gpu/lal_tersoff_mod.cpp +++ b/lib/gpu/lal_tersoff_mod.cpp @@ -23,7 +23,7 @@ const char *tersoff_mod=0; #include "lal_tersoff_mod.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define TersoffMT TersoffMod extern Device device; @@ -329,4 +329,4 @@ void TersoffMT::loop(const bool _eflag, const bool _vflag, const int evatom) { } template class TersoffMod; - +} diff --git a/lib/gpu/lal_tersoff_mod.cu b/lib/gpu/lal_tersoff_mod.cu index dfb94c41451c4a553a244e14c2aa05710cf1ebe6..c85f5e08ca4821b84bf607bdbf8b0bd9ad74954c 100644 --- a/lib/gpu/lal_tersoff_mod.cu +++ b/lib/gpu/lal_tersoff_mod.cu @@ -356,13 +356,9 @@ __kernel void k_tersoff_mod_zeta(const __global numtyp4 *restrict x_, ijkparam_c5, rsq1, rsq2, delr1, delr2); } - //int jj = (nbor_j-offset_j-2*nbor_pitch)/n_stride; - //int idx = jj*n_stride + i*t_per_atom + offset_j; - //idx to zetaij is shifted by n_stride relative to nbor_j in dev_short_nbor + // idx to zetaij is shifted by n_stride relative to nbor_j in dev_short_nbor int idx = nbor_j; if (dev_packed==dev_nbor) idx -= n_stride; -// zeta_idx(dev_nbor,dev_packed, nbor_pitch, n_stride, t_per_atom, -// i, nbor_j, offset_j, idx); acc_zeta(z, tid, t_per_atom, offset_k); numtyp4 ts1_ijparam = ts1[ijparam]; //fetch4(ts1_ijparam,ijparam,ts1_tex); @@ -587,14 +583,9 @@ __kernel void k_tersoff_mod_three_center(const __global numtyp4 *restrict x_, numtyp r1inv = ucl_rsqrt(rsq1); // look up for zeta_ij - - //int jj = (nbor_j-offset_j-2*nbor_pitch) / n_stride; - //int idx = jj*n_stride + i*t_per_atom + offset_j; - //idx to zetaij is shifted by n_stride relative to nbor_j in dev_short_nbor + // idx to zetaij is shifted by n_stride relative to nbor_j in dev_short_nbor int idx = nbor_j; if (dev_packed==dev_nbor) idx -= n_stride; -// zeta_idx(dev_nbor,dev_packed, nbor_pitch, n_stride, t_per_atom, -// i, nbor_j, offset_j, idx); acctyp4 zeta_ij = zetaij[idx]; // fetch(zeta_ij,idx,zeta_tex); numtyp force = zeta_ij.x*tpainv; numtyp prefactor = zeta_ij.y; @@ -831,13 +822,9 @@ __kernel void k_tersoff_mod_three_end(const __global numtyp4 *restrict x_, offset_kf = red_acc[2*m+1]; } - //int iix = (ijnum - offset_kf - 2*nbor_pitch) / n_stride; - //int idx = iix*n_stride + j*t_per_atom + offset_kf; - //idx to zetaij is shifted by n_stride relative to ijnum in dev_short_nbor + // idx to zetaij is shifted by n_stride relative to ijnum in dev_short_nbor int idx = ijnum; if (dev_packed==dev_nbor) idx -= n_stride; -// zeta_idx(dev_nbor,dev_packed, nbor_pitch, n_stride, t_per_atom, -// j, ijnum, offset_kf, idx); acctyp4 zeta_ji = zetaij[idx]; // fetch(zeta_ji,idx,zeta_tex); numtyp force = zeta_ji.x*tpainv; numtyp prefactor_ji = zeta_ji.y; @@ -902,13 +889,9 @@ __kernel void k_tersoff_mod_three_end(const __global numtyp4 *restrict x_, f.y += fi[1]; f.z += fi[2]; - //int kk = (nbor_k - offset_k - 2*nbor_pitch) / n_stride; - //int idx = kk*n_stride + j*t_per_atom + offset_k; - //idx to zetaij is shifted by n_stride relative to nbor_k in dev_short_nbor + // idx to zetaij is shifted by n_stride relative to nbor_k in dev_short_nbor int idx = nbor_k; if (dev_packed==dev_nbor) idx -= n_stride; -// zeta_idx(dev_nbor,dev_packed, nbor_pitch, n_stride, t_per_atom, -// j, nbor_k, offset_k, idx); acctyp4 zeta_jk = zetaij[idx]; // fetch(zeta_jk,idx,zeta_tex); numtyp prefactor_jk = zeta_jk.y; int jkiparam=elem2param[jtype*nelements*nelements+ktype*nelements+itype]; @@ -1085,13 +1068,9 @@ __kernel void k_tersoff_mod_three_end_vatom(const __global numtyp4 *restrict x_, offset_kf = red_acc[2*m+1]; } - //int iix = (ijnum - offset_kf - 2*nbor_pitch) / n_stride; - //int idx = iix*n_stride + j*t_per_atom + offset_kf; - //idx to zetaij is shifted by n_stride relative to ijnum in dev_short_nbor + // idx to zetaij is shifted by n_stride relative to ijnum in dev_short_nbor int idx = ijnum; if (dev_packed==dev_nbor) idx -= n_stride; -// zeta_idx(dev_nbor,dev_packed, nbor_pitch, n_stride, t_per_atom, -// j, ijnum, offset_kf, idx); acctyp4 zeta_ji = zetaij[idx]; // fetch(zeta_ji,idx,zeta_tex); numtyp force = zeta_ji.x*tpainv; numtyp prefactor_ji = zeta_ji.y; @@ -1163,13 +1142,9 @@ __kernel void k_tersoff_mod_three_end_vatom(const __global numtyp4 *restrict x_, virial[4] += TWOTHIRD*(mdelr1[0]*fj[2] + delr2[0]*fk[2]); virial[5] += TWOTHIRD*(mdelr1[1]*fj[2] + delr2[1]*fk[2]); - //int kk = (nbor_k - offset_k - 2*nbor_pitch) / n_stride; - //int idx = kk*n_stride + j*t_per_atom + offset_k; - //idx to zetaij is shifted by n_stride relative to nbor_k in dev_short_nbor + // idx to zetaij is shifted by n_stride relative to nbor_k in dev_short_nbor int idx = nbor_k; if (dev_packed==dev_nbor) idx -= n_stride; -// zeta_idx(dev_nbor,dev_packed, nbor_pitch, n_stride, t_per_atom, -// j, nbor_k, offset_k, idx); acctyp4 zeta_jk = zetaij[idx]; // fetch(zeta_jk,idx,zeta_tex); numtyp prefactor_jk = zeta_jk.y; diff --git a/lib/gpu/lal_tersoff_zbl.cpp b/lib/gpu/lal_tersoff_zbl.cpp index ebf67285eda47914ed06f3d0ec4abe3d4d4084aa..92db59679e1c5d88779ff585460503277057df5e 100644 --- a/lib/gpu/lal_tersoff_zbl.cpp +++ b/lib/gpu/lal_tersoff_zbl.cpp @@ -23,7 +23,7 @@ const char *tersoff_zbl=0; #include "lal_tersoff_zbl.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define TersoffZT TersoffZBL extern Device device; @@ -355,4 +355,4 @@ void TersoffZT::loop(const bool _eflag, const bool _vflag, const int evatom) { } template class TersoffZBL; - +} diff --git a/lib/gpu/lal_tersoff_zbl.cu b/lib/gpu/lal_tersoff_zbl.cu index 73ff51c70404cfea89fa7c9195e26ac12b6fbbcd..b574a529c019437c6275a50b8c80d88121a140f2 100644 --- a/lib/gpu/lal_tersoff_zbl.cu +++ b/lib/gpu/lal_tersoff_zbl.cu @@ -359,13 +359,9 @@ __kernel void k_tersoff_zbl_zeta(const __global numtyp4 *restrict x_, rsq1, rsq2, delr1, delr2); } - //int jj = (nbor_j-offset_j-2*nbor_pitch)/n_stride; - //int idx = jj*n_stride + i*t_per_atom + offset_j; - //idx to zetaij is shifted by n_stride relative to nbor_j in dev_short_nbor + // idx to zetaij is shifted by n_stride relative to nbor_j in dev_short_nbor int idx = nbor_j; if (dev_packed==dev_nbor) idx -= n_stride; -// zeta_idx(dev_nbor,dev_packed, nbor_pitch, n_stride, t_per_atom, -// i, nbor_j, offset_j, idx); acc_zeta(z, tid, t_per_atom, offset_k); numtyp4 ts1_ijparam = ts1[ijparam]; //fetch4(ts1_ijparam,ijparam,ts1_tex); @@ -603,14 +599,9 @@ __kernel void k_tersoff_zbl_three_center(const __global numtyp4 *restrict x_, numtyp r1inv = ucl_rsqrt(rsq1); // look up for zeta_ij - - //int jj = (nbor_j-offset_j-2*nbor_pitch) / n_stride; - //int idx = jj*n_stride + i*t_per_atom + offset_j; - //idx to zetaij is shifted by n_stride relative to nbor_j in dev_short_nbor + // idx to zetaij is shifted by n_stride relative to nbor_j in dev_short_nbor int idx = nbor_j; if (dev_packed==dev_nbor) idx -= n_stride; -// zeta_idx(dev_nbor,dev_packed, nbor_pitch, n_stride, t_per_atom, -// i, nbor_j, offset_j, idx); acctyp4 zeta_ij = zetaij[idx]; // fetch(zeta_ij,idx,zeta_tex); numtyp force = zeta_ij.x*tpainv; numtyp prefactor = zeta_ij.y; @@ -841,13 +832,9 @@ __kernel void k_tersoff_zbl_three_end(const __global numtyp4 *restrict x_, offset_kf = red_acc[2*m+1]; } - //int iix = (ijnum - offset_kf - 2*nbor_pitch) / n_stride; - //int idx = iix*n_stride + j*t_per_atom + offset_kf; - //idx to zetaij is shifted by n_stride relative to ijnum in dev_short_nbor + // idx to zetaij is shifted by n_stride relative to ijnum in dev_short_nbor int idx = ijnum; if (dev_packed==dev_nbor) idx -= n_stride; -// zeta_idx(dev_nbor,dev_packed, nbor_pitch, n_stride, t_per_atom, -// j, ijnum, offset_kf, idx); acctyp4 zeta_ji = zetaij[idx]; // fetch(zeta_ji,idx,zeta_tex); numtyp force = zeta_ji.x*tpainv; numtyp prefactor_ji = zeta_ji.y; @@ -909,13 +896,9 @@ __kernel void k_tersoff_zbl_three_end(const __global numtyp4 *restrict x_, f.y += fi[1]; f.z += fi[2]; - //int kk = (nbor_k - offset_k - 2*nbor_pitch) / n_stride; - //int idx = kk*n_stride + j*t_per_atom + offset_k; - //idx to zetaij is shifted by n_stride relative to nbor_k in dev_short_nbor + // idx to zetaij is shifted by n_stride relative to nbor_k in dev_short_nbor int idx = nbor_k; if (dev_packed==dev_nbor) idx -= n_stride; -// zeta_idx(dev_nbor,dev_packed, nbor_pitch, n_stride, t_per_atom, -// j, nbor_k, offset_k, idx); acctyp4 zeta_jk = zetaij[idx]; // fetch(zeta_jk,idx,zeta_tex); numtyp prefactor_jk = zeta_jk.y; int jkiparam=elem2param[jtype*nelements*nelements+ktype*nelements+itype]; @@ -1086,13 +1069,9 @@ __kernel void k_tersoff_zbl_three_end_vatom(const __global numtyp4 *restrict x_, offset_kf = red_acc[2*m+1]; } - //int iix = (ijnum - offset_kf - 2*nbor_pitch) / n_stride; - //int idx = iix*n_stride + j*t_per_atom + offset_kf; - //idx to zetaij is shifted by n_stride relative to ijnum in dev_short_nbor + // idx to zetaij is shifted by n_stride relative to ijnum in dev_short_nbor int idx = ijnum; if (dev_packed==dev_nbor) idx -= n_stride; -// zeta_idx(dev_nbor,dev_packed, nbor_pitch, n_stride, t_per_atom, -// j, ijnum, offset_kf, idx); acctyp4 zeta_ji = zetaij[idx]; // fetch(zeta_ji,idx,zeta_tex); numtyp force = zeta_ji.x*tpainv; numtyp prefactor_ji = zeta_ji.y; @@ -1161,13 +1140,9 @@ __kernel void k_tersoff_zbl_three_end_vatom(const __global numtyp4 *restrict x_, virial[4] += TWOTHIRD*(mdelr1[0]*fj[2] + delr2[0]*fk[2]); virial[5] += TWOTHIRD*(mdelr1[1]*fj[2] + delr2[1]*fk[2]); - //int kk = (nbor_k - offset_k - 2*nbor_pitch) / n_stride; - //int idx = kk*n_stride + j*t_per_atom + offset_k; - //idx to zetaij is shifted by n_stride relative to nbor_k in dev_short_nbor + // idx to zetaij is shifted by n_stride relative to nbor_k in dev_short_nbor int idx = nbor_k; if (dev_packed==dev_nbor) idx -= n_stride; -// zeta_idx(dev_nbor,dev_packed, nbor_pitch, n_stride, t_per_atom, -// j, nbor_k, offset_k, idx); acctyp4 zeta_jk = zetaij[idx]; // fetch(zeta_jk,idx,zeta_tex); numtyp prefactor_jk = zeta_jk.y; diff --git a/lib/gpu/lal_ufm.cpp b/lib/gpu/lal_ufm.cpp index c7aa2cca3907fd409f04df46854464c29e3a2d90..9b7d42dec915354e3017806fd4529a2cea567284 100644 --- a/lib/gpu/lal_ufm.cpp +++ b/lib/gpu/lal_ufm.cpp @@ -25,7 +25,7 @@ const char *ufm=0; #include "lal_ufm.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define UFMT UFM extern Device device; @@ -170,3 +170,4 @@ void UFMT::loop(const bool _eflag, const bool _vflag) { } template class UFM; +} diff --git a/lib/gpu/lal_vashishta.cpp b/lib/gpu/lal_vashishta.cpp index 5a01a9bd46f185938710ab65cfd75761b3f5fb1e..350ae8e8fded94a006777e1a2fd2df4de463f26c 100644 --- a/lib/gpu/lal_vashishta.cpp +++ b/lib/gpu/lal_vashishta.cpp @@ -23,7 +23,7 @@ const char *vashishta=0; #include "lal_vashishta.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define VashishtaT Vashishta extern Device device; @@ -295,4 +295,4 @@ void VashishtaT::loop(const bool _eflag, const bool _vflag, const int evatom) { } template class Vashishta; - +} diff --git a/lib/gpu/lal_yukawa.cpp b/lib/gpu/lal_yukawa.cpp index a316d195ac5d92a210895850253eead06afbf814..453139e537fa53f3b6503b07c8ea4a20501ee7cc 100644 --- a/lib/gpu/lal_yukawa.cpp +++ b/lib/gpu/lal_yukawa.cpp @@ -23,7 +23,7 @@ const char *yukawa=0; #include "lal_yukawa.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define YukawaT Yukawa extern Device device; @@ -147,3 +147,4 @@ void YukawaT::loop(const bool _eflag, const bool _vflag) { } template class Yukawa; +} diff --git a/lib/gpu/lal_yukawa_colloid.cpp b/lib/gpu/lal_yukawa_colloid.cpp index af29938a682f6fdd46508415d59e96ec16fa527a..e71e962ffdf558fb0b0fb8ed0050820d86bbd05a 100644 --- a/lib/gpu/lal_yukawa_colloid.cpp +++ b/lib/gpu/lal_yukawa_colloid.cpp @@ -23,7 +23,7 @@ const char *yukawa_colloid=0; #include "lal_yukawa_colloid.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define YukawaColloidT YukawaColloid extern Device device; @@ -289,3 +289,4 @@ void YukawaColloidT::loop(const bool _eflag, const bool _vflag) { } template class YukawaColloid; +} diff --git a/lib/gpu/lal_yukawa_colloid.cu b/lib/gpu/lal_yukawa_colloid.cu index 48ab47bc9442ac66d2367544777f5f4f39e9612b..a3cbbbc11ccecd22eb596f1d591a09d4f12d7c38 100644 --- a/lib/gpu/lal_yukawa_colloid.cu +++ b/lib/gpu/lal_yukawa_colloid.cu @@ -89,10 +89,10 @@ __kernel void k_yukawa_colloid(const __global numtyp4 *restrict x_, if (rsq -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define ZBLT ZBL extern Device device; @@ -157,3 +157,4 @@ void ZBLT::loop(const bool _eflag, const bool _vflag) { } template class ZBL; +} diff --git a/lib/gpu/lal_zbl.cu b/lib/gpu/lal_zbl.cu index b7f379c8336299cd0f06bfa8a9777ae0d8ae6991..33c850e1347f4062edb6de2b8f60a0f90d405680 100644 --- a/lib/gpu/lal_zbl.cu +++ b/lib/gpu/lal_zbl.cu @@ -129,16 +129,13 @@ __kernel void k_zbl(const __global numtyp4 *restrict x_, int mtype=itype*lj_types+jtype; if (rsqcut_innersq) { - t = r - cut_inner; - force = t*t * (coeff1[mtype].x + coeff1[mtype].y*t); - } - + if (rsq>cut_innersq) { + t = r - cut_inner; + force = t*t * (coeff1[mtype].x + coeff1[mtype].y*t); + } force *= (numtyp)-1.0*ucl_recip(r); f.x+=delx*force; @@ -148,11 +145,10 @@ __kernel void k_zbl(const __global numtyp4 *restrict x_, if (eflag>0) { numtyp e=e_zbl(r, coeff2[mtype].x, coeff2[mtype].y, coeff2[mtype].z, coeff2[mtype].w, coeff1[mtype].z); - e += coeff3[mtype].z; - if (rsq > cut_innersq) { - e += t*t*t * (coeff3[mtype].x + coeff3[mtype].y*t); - } - + e += coeff3[mtype].z; + if (rsq > cut_innersq) { + e += t*t*t * (coeff3[mtype].x + coeff3[mtype].y*t); + } energy+=e; } if (vflag>0) { @@ -232,15 +228,13 @@ __kernel void k_zbl_fast(const __global numtyp4 *restrict x_, if (rsqcut_innersq) { - t = r - cut_inner; - force += t*t * (coeff1[mtype].x + coeff1[mtype].y*t); - } + if (rsq>cut_innersq) { + t = r - cut_inner; + force += t*t * (coeff1[mtype].x + coeff1[mtype].y*t); + } force *= (numtyp)-1.0*ucl_recip(r); @@ -251,11 +245,10 @@ __kernel void k_zbl_fast(const __global numtyp4 *restrict x_, if (eflag>0) { numtyp e=e_zbl(r, coeff2[mtype].x, coeff2[mtype].y, coeff2[mtype].z, coeff2[mtype].w, coeff1[mtype].z); - e += coeff3[mtype].z; - if (rsq > cut_innersq) { - e += t*t*t * (coeff3[mtype].x + coeff3[mtype].y*t); - } - + e += coeff3[mtype].z; + if (rsq > cut_innersq) { + e += t*t*t * (coeff3[mtype].x + coeff3[mtype].y*t); + } energy+=e; } if (vflag>0) { diff --git a/lib/kim/Install.py b/lib/kim/Install.py index c3588241c4df01ace3d795c193c332d2ef7cff34..33d0071dde2f8e3e99f293821e0da7c2fe270b0a 100644 --- a/lib/kim/Install.py +++ b/lib/kim/Install.py @@ -10,7 +10,7 @@ import sys, os, subprocess, shutil from argparse import ArgumentParser sys.path.append('..') -from install_helpers import fullpath, geturl +from install_helpers import fullpath, geturl, checkmd5sum parser = ArgumentParser(prog='Install.py', description="LAMMPS library build wrapper script") @@ -18,7 +18,15 @@ parser = ArgumentParser(prog='Install.py', # settings thisdir = fullpath('.') -version = "kim-api-2.0.2" +version = "2.1.3" + +# known checksums for different KIM-API versions. used to validate the download. +checksums = { \ + '2.1.2' : '6ac52e14ef52967fc7858220b208cba5', \ + '2.1.3' : '6ee829a1bbba5f8b9874c88c4c4ebff8', \ + } + + # help message @@ -39,11 +47,8 @@ make lib-kim args="-b -a EAM_ErcolessiAdams_1994_Al__MO_324507536345_002" # Ditt make lib-kim args="-b -a everything" # install KIM API lib with all models make lib-kim args="-n -a EAM_Dynamo_Ackland_2003_W__MO_141627196590_005" # only add one model or model driver -See the list of KIM model drivers here: -https://openkim.org/browse/model-drivers/alphabetical - See the list of all KIM models here: -https://openkim.org/browse/models/by-model-drivers +https://openkim.org/browse/models """ pgroup = parser.add_mutually_exclusive_group() @@ -53,7 +58,7 @@ pgroup.add_argument("-n", "--nobuild", action="store_true", help="use the previously downloaded and compiled base KIM API.") pgroup.add_argument("-p", "--path", help="specify location of existing KIM API installation.") -parser.add_argument("-v", "--version", default=version, +parser.add_argument("-v", "--version", default=version, choices=checksums.keys(), help="set version of KIM API library to download and build (default: %s)" % version) parser.add_argument("-a", "--add", help="add single KIM model or model driver. If adding 'everything', then all available OpenKIM models are added (may take a long time)") @@ -76,6 +81,7 @@ if addflag and addmodelname == "everything": everythingflag = True buildflag = True verboseflag = args.verbose +version = args.version if pathflag: buildflag = False @@ -84,7 +90,7 @@ if pathflag: sys.exit("KIM API path %s does not exist" % kimdir) kimdir = fullpath(kimdir) -url = "https://s3.openkim.org/kim-api/%s.txz" % version +url = "https://s3.openkim.org/kim-api/kim-api-%s.txz" % version # set KIM API directory @@ -118,21 +124,28 @@ if buildflag: # download entire kim-api tarball print("Downloading kim-api tarball ...") - geturl(url, "%s/%s.txz" % (thisdir, version)) + filename = "kim-api-%s.txz" % version + geturl(url, "%s/%s" % (thisdir, filename)) + + # verify downloaded archive integrity via md5 checksum, if known. + if version in checksums: + if not checkmd5sum(checksums[version], filename): + sys.exit("Checksum for KIM-API library does not match") + print("Unpacking kim-api tarball ...") - cmd = 'cd "%s"; rm -rf "%s"; tar -xJvf %s.txz' % (thisdir, version, version) + cmd = 'cd "%s"; rm -rf "kim-api-%s"; tar -xJvf %s' % (thisdir, version, filename) subprocess.check_output(cmd, stderr=subprocess.STDOUT, shell=True) # configure kim-api print("Configuring kim-api ...") - cmd = 'cd "%s/%s" && mkdir build && cd build && cmake .. -DCMAKE_INSTALL_PREFIX="%s" -DCMAKE_BUILD_TYPE=Release' % (thisdir,version,kimdir) + cmd = 'cd "%s/kim-api-%s" && mkdir build && cd build && cmake .. -DCMAKE_INSTALL_PREFIX="%s" -DCMAKE_BUILD_TYPE=Release' % (thisdir,version,kimdir) txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) if verboseflag: print(txt.decode("UTF-8")) # build kim-api print("Building kim-api ...") - cmd = 'cd "%s/%s/build" && make' % (thisdir, version) + cmd = 'cd "%s/kim-api-%s/build" && make -j2' % (thisdir, version) txt = subprocess.check_output(cmd, stderr=subprocess.STDOUT, shell=True) if verboseflag: print(txt.decode("UTF-8")) @@ -140,7 +153,7 @@ if buildflag: # install kim-api print("Installing kim-api ...") - cmd = 'cd "%s/%s/build" && make install' % (thisdir, version) + cmd = 'cd "%s/kim-api-%s/build" && make -j2 install' % (thisdir, version) txt = subprocess.check_output(cmd, stderr=subprocess.STDOUT, shell=True) if verboseflag: print(txt.decode("UTF-8")) @@ -148,7 +161,7 @@ if buildflag: # remove source files print("Removing kim-api source and build files ...") - cmd = 'cd "%s"; rm -rf %s; rm -rf %s.txz' % (thisdir, version, version) + cmd = 'cd "%s"; rm -rf kim-api-%s; rm -rf kim-api-%s.txz' % (thisdir, version, version) subprocess.check_output(cmd, stderr=subprocess.STDOUT, shell=True) # add all OpenKIM models, if desired diff --git a/lib/kim/README b/lib/kim/README index d3327537b6cdeb554934d4156b9e9c239a333d0a..3cba4a45977465453e46664d593c9cd2b820e03d 100644 --- a/lib/kim/README +++ b/lib/kim/README @@ -1,11 +1,11 @@ -This directory contains build settings for the KIM API library which -is required to use the KIM package and its pair_style kim command in a -LAMMPS input script. +This directory contains build settings for the KIM API library which is +required to use the KIM package and its kim_init, kim_interactions, kim_query, +and pair_kim commands in a LAMMPS input script. Information about the KIM project can be found at https://openkim.org. The KIM project is lead by Ellad Tadmor and Ryan Elliott (U Minn). Ryan Elliott is the main developer for the KIM API and he also -maintains the code that implements the pair_style kim command. +maintains the code that implements the KIM commands. You can type "make lib-kim" from the src directory to see help on how to download and build this library via make commands, or you can @@ -13,11 +13,9 @@ do the same thing by typing "python Install.py" from within this directory, or you can do it manually by following the instructions below. -As of KIM API version 2, the KIM package also provides a LAMMPS command -to perform queries through the OpenKIM web API. This feature requires -that the CURL library (libcurl) development package and its configuration -query tool, curl-config, are installed. The provided Makefile.lammps -is set up to automatically detect this. +Use of the kim_query command requires that the CURL library (libcurl) +development package and its configuration query tool, curl-config, are +installed. The provided Makefile.lammps is set up to automatically detect this. ----------------- @@ -40,8 +38,8 @@ $ cmake .. -DCMAKE_INSTALL_PREFIX=${PWD}/../../installed-kim-api-X.Y.Z 3. Build and install the kim-api and model -$ make -$ make install +$ make -j2 +$ make -j2 install 4. Remove source and build files @@ -53,7 +51,7 @@ $ rm -rf kim-api-X.Y.Z.txz desired value) $ source ${PWD}/kim-api-X.Y.Z/bin/kim-api-activate -$ kim-api-collections-management install system Pair_Johnson_Fe__MO_857282754307_002 +$ kim-api-collections-management install system EAM_ErcolessiAdams_1994_Al__MO_324507536345_002 ----------------- diff --git a/lib/kokkos/CHANGELOG.md b/lib/kokkos/CHANGELOG.md index 9d503663ae7939452863205ffcd287cad58be69a..8d196e2c35abf8c6a8109a3a2f84cc781de67925 100644 --- a/lib/kokkos/CHANGELOG.md +++ b/lib/kokkos/CHANGELOG.md @@ -1,5 +1,39 @@ # Change Log +## [2.9.00](https://github.com/kokkos/kokkos/tree/2.9.00) (2019-06-24) +[Full Changelog](https://github.com/kokkos/kokkos/compare/2.8.00...2.9.00) + +**Implemented enhancements:** + +- Capability: CUDA Streams [\#1723](https://github.com/kokkos/kokkos/issues/1723) +- Capability: CUDA Stream support for parallel\_reduce [\#2061](https://github.com/kokkos/kokkos/issues/2061) +- Capability: Feature Request: TeamVectorRange [\#713](https://github.com/kokkos/kokkos/issues/713) +- Capability: Adding HPX backend [\#2080](https://github.com/kokkos/kokkos/issues/2080) +- Capability: TaskScheduler to have multiple queues [\#565](https://github.com/kokkos/kokkos/issues/565) +- Capability: Support for additional reductions in ScatterView [\#1674](https://github.com/kokkos/kokkos/issues/1674) +- Capability: Request: deep\_copy within parallel regions [\#689](https://github.com/kokkos/kokkos/issues/689) +- Capability: Feature Request: `create\_mirror\_view\_without\_initializing` [\#1765](https://github.com/kokkos/kokkos/issues/1765) +- View: Use SFINAE to restrict possible View type conversions [\#2127](https://github.com/kokkos/kokkos/issues/2127) +- Deprecation: Deprecate ExecutionSpace::fence\(\) as static function and make it non-static [\#2140](https://github.com/kokkos/kokkos/issues/2140) +- Deprecation: Deprecate LayoutTileLeft [\#2122](https://github.com/kokkos/kokkos/issues/2122) +- Macros: KOKKOS\_RESTRICT defined for non-Intel compilers [\#2038](https://github.com/kokkos/kokkos/issues/2038) + +**Fixed bugs:** + +- Cuda: TeamThreadRange loop count on device is passed by reference to host static constexpr [\#1733](https://github.com/kokkos/kokkos/issues/1733) +- Cuda: Build error with relocatable device code with CUDA 10.1 GCC 7.3 [\#2134](https://github.com/kokkos/kokkos/issues/2134) +- Cuda: cudaFuncSetCacheConfig is setting CachePreferShared too often [\#2066](https://github.com/kokkos/kokkos/issues/2066) +- Cuda: TeamPolicy doesn't throw then created with non-viable vector length and also doesn't backscale to viable one [\#2020](https://github.com/kokkos/kokkos/issues/2020) +- Cuda: cudaMemcpy error for large league sizes on V100 [\#1991](https://github.com/kokkos/kokkos/issues/1991) +- Cuda: illegal warp sync in parallel\_reduce by functor on Turing 75 [\#1958](https://github.com/kokkos/kokkos/issues/1958) +- TeamThreadRange: Inconsistent results from TeamThreadRange reduction [\#1905](https://github.com/kokkos/kokkos/issues/1905) +- Atomics: atomic\_fetch\_oper & atomic\_oper\_fetch don't build for complex\ [\#1964](https://github.com/kokkos/kokkos/issues/1964) +- Views: Kokkos randomread Views leak memory [\#2155](https://github.com/kokkos/kokkos/issues/2155) +- ScatterView: LayoutLeft overload currently non-functional [\#2165](https://github.com/kokkos/kokkos/issues/2165) +- KNL: With intel 17.2.174 illegal instruction in random number test [\#2078](https://github.com/kokkos/kokkos/issues/2078) +- Bitset: Enable copy constructor on device [\#2094](https://github.com/kokkos/kokkos/issues/2094) +- Examples: do not compile due to template deduction error \(multi\_fem\) [\#1928](https://github.com/kokkos/kokkos/issues/1928) + ## [2.8.00](https://github.com/kokkos/kokkos/tree/2.8.00) (2019-02-05) [Full Changelog](https://github.com/kokkos/kokkos/compare/2.7.24...2.8.00) diff --git a/lib/kokkos/Makefile.kokkos b/lib/kokkos/Makefile.kokkos index a90e86b9f82cb013d65b97edb3a29dfb2110c93a..e9ad57f0aebc71bea0f17a73b7b8c675e725fe6b 100644 --- a/lib/kokkos/Makefile.kokkos +++ b/lib/kokkos/Makefile.kokkos @@ -23,7 +23,7 @@ KOKKOS_DEBUG ?= "no" KOKKOS_USE_TPLS ?= "" # Options: c++11,c++14,c++1y,c++17,c++1z,c++2a KOKKOS_CXX_STANDARD ?= "c++11" -# Options: aggressive_vectorization,disable_profiling,disable_deprecated_code,enable_large_mem_tests +# Options: aggressive_vectorization,disable_profiling,enable_deprecated_code,disable_deprecated_code,enable_large_mem_tests KOKKOS_OPTIONS ?= "" # Option for setting ETI path KOKKOS_ETI_PATH ?= ${KOKKOS_PATH}/core/src/eti @@ -33,11 +33,19 @@ KOKKOS_CMAKE ?= "no" # Options: force_uvm,use_ldg,rdc,enable_lambda KOKKOS_CUDA_OPTIONS ?= "enable_lambda" +# Default settings specific options. +# Options: enable_async_dispatch +KOKKOS_HPX_OPTIONS ?= "" + # Return a 1 if a string contains a substring and 0 if not # Note the search string should be without '"' # Example: $(call kokkos_has_string,"hwloc,librt",hwloc) # Will return a 1 kokkos_has_string=$(if $(findstring $2,$1),1,0) +# Returns 1 if the path exists, 0 otherwise +# Example: $(call kokkos_path_exists,/path/to/file) +# Will return a 1 if /path/to/file exists +kokkos_path_exists=$(if $(wildcard $1),1,0) # Check for general settings. KOKKOS_INTERNAL_ENABLE_DEBUG := $(call kokkos_has_string,$(KOKKOS_DEBUG),yes) @@ -58,6 +66,7 @@ KOKKOS_INTERNAL_ENABLE_COMPILER_WARNINGS := $(call kokkos_has_string,$(KOKKOS_OP KOKKOS_INTERNAL_OPT_RANGE_AGGRESSIVE_VECTORIZATION := $(call kokkos_has_string,$(KOKKOS_OPTIONS),aggressive_vectorization) KOKKOS_INTERNAL_DISABLE_PROFILING := $(call kokkos_has_string,$(KOKKOS_OPTIONS),disable_profiling) KOKKOS_INTERNAL_DISABLE_DEPRECATED_CODE := $(call kokkos_has_string,$(KOKKOS_OPTIONS),disable_deprecated_code) +KOKKOS_INTERNAL_ENABLE_DEPRECATED_CODE := $(call kokkos_has_string,$(KOKKOS_OPTIONS),enable_deprecated_code) KOKKOS_INTERNAL_DISABLE_DUALVIEW_MODIFY_CHECK := $(call kokkos_has_string,$(KOKKOS_OPTIONS),disable_dualview_modify_check) KOKKOS_INTERNAL_ENABLE_PROFILING_LOAD_PRINT := $(call kokkos_has_string,$(KOKKOS_OPTIONS),enable_profile_load_print) KOKKOS_INTERNAL_ENABLE_LARGE_MEM_TESTS := $(call kokkos_has_string,$(KOKKOS_OPTIONS),enable_large_mem_tests) @@ -65,6 +74,7 @@ KOKKOS_INTERNAL_CUDA_USE_LDG := $(call kokkos_has_string,$(KOKKOS_CUDA_OPTIONS), KOKKOS_INTERNAL_CUDA_USE_UVM := $(call kokkos_has_string,$(KOKKOS_CUDA_OPTIONS),force_uvm) KOKKOS_INTERNAL_CUDA_USE_RELOC := $(call kokkos_has_string,$(KOKKOS_CUDA_OPTIONS),rdc) KOKKOS_INTERNAL_CUDA_USE_LAMBDA := $(call kokkos_has_string,$(KOKKOS_CUDA_OPTIONS),enable_lambda) +KOKKOS_INTERNAL_HPX_ENABLE_ASYNC_DISPATCH := $(call kokkos_has_string,$(KOKKOS_HPX_OPTIONS),enable_async_dispatch) KOKKOS_INTERNAL_ENABLE_ETI := $(call kokkos_has_string,$(KOKKOS_OPTIONS),enable_eti) @@ -72,12 +82,15 @@ KOKKOS_INTERNAL_ENABLE_ETI := $(call kokkos_has_string,$(KOKKOS_OPTIONS),enable_ KOKKOS_INTERNAL_USE_OPENMP := $(call kokkos_has_string,$(subst OpenMPTarget,,$(KOKKOS_DEVICES)),OpenMP) KOKKOS_INTERNAL_USE_PTHREADS := $(call kokkos_has_string,$(KOKKOS_DEVICES),Pthread) KOKKOS_INTERNAL_USE_QTHREADS := $(call kokkos_has_string,$(KOKKOS_DEVICES),Qthreads) +KOKKOS_INTERNAL_USE_HPX := $(call kokkos_has_string,$(KOKKOS_DEVICES),HPX) KOKKOS_INTERNAL_USE_SERIAL := $(call kokkos_has_string,$(KOKKOS_DEVICES),Serial) ifeq ($(KOKKOS_INTERNAL_USE_OPENMP), 0) ifeq ($(KOKKOS_INTERNAL_USE_PTHREADS), 0) ifeq ($(KOKKOS_INTERNAL_USE_QTHREADS), 0) - KOKKOS_INTERNAL_USE_SERIAL := 1 + ifeq ($(KOKKOS_INTERNAL_USE_HPX), 0) + KOKKOS_INTERNAL_USE_SERIAL := 1 + endif endif endif endif @@ -112,7 +125,7 @@ KOKKOS_INTERNAL_COMPILER_XL := $(strip $(shell $(CXX) -qversion 2 KOKKOS_INTERNAL_COMPILER_CRAY := $(strip $(shell $(CXX) -craype-verbose 2>&1 | grep "CC-" | wc -l)) KOKKOS_INTERNAL_COMPILER_NVCC := $(strip $(shell export OMPI_CXX=$(OMPI_CXX); export MPICH_CXX=$(MPICH_CXX); $(CXX) --version 2>&1 | grep nvcc | wc -l)) KOKKOS_INTERNAL_COMPILER_CLANG := $(call kokkos_has_string,$(KOKKOS_CXX_VERSION),clang) -KOKKOS_INTERNAL_COMPILER_APPLE_CLANG := $(call kokkos_has_string,$(KOKKOS_CXX_VERSION),apple-darwin) +KOKKOS_INTERNAL_COMPILER_APPLE_CLANG := $(call kokkos_has_string,$(KOKKOS_CXX_VERSION),Apple LLVM) KOKKOS_INTERNAL_COMPILER_HCC := $(call kokkos_has_string,$(KOKKOS_CXX_VERSION),HCC) # Check Host Compiler if using NVCC through nvcc_wrapper @@ -283,9 +296,9 @@ KOKKOS_INTERNAL_USE_ARCH_NVIDIA := $(shell expr $(KOKKOS_INTERNAL_USE_ARCH_KEPLE + $(KOKKOS_INTERNAL_USE_ARCH_KEPLER37) \ + $(KOKKOS_INTERNAL_USE_ARCH_PASCAL61) \ + $(KOKKOS_INTERNAL_USE_ARCH_PASCAL60) \ - + $(KOKKOS_INTERNAL_USE_ARCH_VOLTA70) \ - + $(KOKKOS_INTERNAL_USE_ARCH_VOLTA72) \ - + $(KOKKOS_INTERNAL_USE_ARCH_TURING75) \ + + $(KOKKOS_INTERNAL_USE_ARCH_VOLTA70) \ + + $(KOKKOS_INTERNAL_USE_ARCH_VOLTA72) \ + + $(KOKKOS_INTERNAL_USE_ARCH_TURING75) \ + $(KOKKOS_INTERNAL_USE_ARCH_MAXWELL50) \ + $(KOKKOS_INTERNAL_USE_ARCH_MAXWELL52) \ + $(KOKKOS_INTERNAL_USE_ARCH_MAXWELL53)) @@ -300,19 +313,19 @@ ifeq ($(KOKKOS_INTERNAL_USE_ARCH_NVIDIA), 0) + $(KOKKOS_INTERNAL_USE_ARCH_KEPLER37) \ + $(KOKKOS_INTERNAL_USE_ARCH_PASCAL61) \ + $(KOKKOS_INTERNAL_USE_ARCH_PASCAL60) \ - + $(KOKKOS_INTERNAL_USE_ARCH_VOLTA70) \ - + $(KOKKOS_INTERNAL_USE_ARCH_VOLTA72) \ - + $(KOKKOS_INTERNAL_USE_ARCH_TURING75) \ + + $(KOKKOS_INTERNAL_USE_ARCH_VOLTA70) \ + + $(KOKKOS_INTERNAL_USE_ARCH_VOLTA72) \ + + $(KOKKOS_INTERNAL_USE_ARCH_TURING75) \ + $(KOKKOS_INTERNAL_USE_ARCH_MAXWELL50) \ + $(KOKKOS_INTERNAL_USE_ARCH_MAXWELL52) \ + $(KOKKOS_INTERNAL_USE_ARCH_MAXWELL53)) endif ifeq ($(KOKKOS_INTERNAL_USE_ARCH_NVIDIA), 1) - ifeq ($(KOKKOS_INTERNAL_USE_OPENMPTARGET), 1) - ifeq ($(KOKKOS_INTERNAL_COMPILER_CLANG), 1) - KOKKOS_INTERNAL_NVCC_PATH := $(shell which nvcc) - CUDA_PATH ?= $(KOKKOS_INTERNAL_NVCC_PATH:/bin/nvcc=) + ifeq ($(KOKKOS_INTERNAL_COMPILER_CLANG), 1) + KOKKOS_INTERNAL_NVCC_PATH := $(shell which nvcc) + CUDA_PATH ?= $(KOKKOS_INTERNAL_NVCC_PATH:/bin/nvcc=) + ifeq ($(KOKKOS_INTERNAL_USE_OPENMPTARGET), 1) KOKKOS_INTERNAL_OPENMPTARGET_FLAG := $(KOKKOS_INTERNAL_OPENMPTARGET_FLAG) --cuda-path=$(CUDA_PATH) endif endif @@ -441,6 +454,10 @@ ifeq ($(KOKKOS_INTERNAL_USE_QTHREADS), 1) tmp := $(call kokkos_append_header,"\#define KOKKOS_ENABLE_QTHREADS") endif +ifeq ($(KOKKOS_INTERNAL_USE_HPX), 1) + tmp := $(call kokkos_append_header,"\#define KOKKOS_ENABLE_HPX") +endif + ifeq ($(KOKKOS_INTERNAL_USE_SERIAL), 1) tmp := $(call kokkos_append_header,"\#define KOKKOS_ENABLE_SERIAL") endif @@ -559,9 +576,15 @@ ifeq ($(KOKKOS_INTERNAL_DISABLE_PROFILING), 0) tmp := $(call kokkos_append_header,"\#define KOKKOS_ENABLE_PROFILING") endif -ifeq ($(KOKKOS_INTERNAL_DISABLE_DEPRECATED_CODE), 0) - tmp := $(call kokkos_append_header,"\#define KOKKOS_ENABLE_DEPRECATED_CODE") +ifeq ($(KOKKOS_INTERNAL_USE_HPX), 0) + ifeq ($(KOKKOS_INTERNAL_ENABLE_DEPRECATED_CODE), 1) + tmp := $(call kokkos_append_header,"\#define KOKKOS_ENABLE_DEPRECATED_CODE") + endif + ifeq ($(KOKKOS_INTERNAL_DISABLE_DEPRECATED_CODE), 0) + tmp := $(call kokkos_append_header,"\#define KOKKOS_ENABLE_DEPRECATED_CODE") + endif endif + ifeq ($(KOKKOS_INTERNAL_ENABLE_ETI), 1) tmp := $(call kokkos_append_header,"\#define KOKKOS_ENABLE_ETI") endif @@ -593,8 +616,13 @@ ifeq ($(KOKKOS_INTERNAL_USE_CUDA), 1) ifeq ($(KOKKOS_INTERNAL_CUDA_USE_RELOC), 1) tmp := $(call kokkos_append_header,"\#define KOKKOS_ENABLE_CUDA_RELOCATABLE_DEVICE_CODE") - KOKKOS_CXXFLAGS += --relocatable-device-code=true - KOKKOS_LDFLAGS += --relocatable-device-code=true + ifeq ($(KOKKOS_INTERNAL_COMPILER_CLANG), 1) + KOKKOS_CXXFLAGS += -fcuda-rdc + KOKKOS_LDFLAGS += -fcuda-rdc + else + KOKKOS_CXXFLAGS += --relocatable-device-code=true + KOKKOS_LDFLAGS += --relocatable-device-code=true + endif endif ifeq ($(KOKKOS_INTERNAL_COMPILER_NVCC), 1) @@ -625,6 +653,12 @@ ifeq ($(KOKKOS_INTERNAL_USE_CUDA), 1) endif endif +ifeq ($(KOKKOS_INTERNAL_USE_HPX), 1) + ifeq ($(KOKKOS_INTERNAL_HPX_ENABLE_ASYNC_DISPATCH), 1) + tmp := $(call kokkos_append_header,"\#define KOKKOS_ENABLE_HPX_ASYNC_DISPATCH") + endif +endif + # Add Architecture flags. ifeq ($(KOKKOS_INTERNAL_USE_ARCH_ARMV80), 1) @@ -908,7 +942,7 @@ ifeq ($(KOKKOS_INTERNAL_USE_CUDA), 1) KOKKOS_INTERNAL_CUDA_ARCH_FLAG=--cuda-gpu-arch KOKKOS_CXXFLAGS += -x cuda else - $(error Makefile.kokkos: CUDA is enabled but the compiler is neither NVCC nor Clang) + $(error Makefile.kokkos: CUDA is enabled but the compiler is neither NVCC nor Clang (got version string $(KOKKOS_CXX_VERSION)) ) endif ifeq ($(KOKKOS_INTERNAL_USE_ARCH_KEPLER30), 1) @@ -1058,10 +1092,18 @@ endif ifneq ($(KOKKOS_CMAKE), yes) KOKKOS_CXXFLAGS += -I$(CUDA_PATH)/include endif - KOKKOS_LDFLAGS += -L$(CUDA_PATH)/lib64 - KOKKOS_CXXLDFLAGS += -L$(CUDA_PATH)/lib64 + ifeq ($(call kokkos_path_exists,$(CUDA_PATH)/lib64), 1) + KOKKOS_LDFLAGS += -L$(CUDA_PATH)/lib64 + KOKKOS_CXXLDFLAGS += -L$(CUDA_PATH)/lib64 + KOKKOS_TPL_LIBRARY_DIRS += $(CUDA_PATH)/lib64 + else ifeq ($(call kokkos_path_exists,$(CUDA_PATH)/lib), 1) + KOKKOS_LDFLAGS += -L$(CUDA_PATH)/lib + KOKKOS_CXXLDFLAGS += -L$(CUDA_PATH)/lib + KOKKOS_TPL_LIBRARY_DIRS += $(CUDA_PATH)/lib + else + $(error Can't find CUDA library directory: no lib64 or lib directory in $(CUDA_PATH)) + endif KOKKOS_TPL_INCLUDE_DIRS += $(CUDA_PATH)/include - KOKKOS_TPL_LIBRARY_DIRS += $(CUDA_PATH)/lib64 ifeq ($(KOKKOS_INTERNAL_COMPILER_CLANG), 1) KOKKOS_CXXFLAGS += --cuda-path=$(CUDA_PATH) endif @@ -1124,6 +1166,33 @@ ifeq ($(KOKKOS_INTERNAL_USE_QTHREADS), 1) KOKKOS_TPL_LIBRARY_NAMES += qthread endif +ifeq ($(KOKKOS_INTERNAL_USE_HPX), 1) + KOKKOS_SRC += $(wildcard $(KOKKOS_PATH)/core/src/HPX/*.cpp) + KOKKOS_HEADERS += $(wildcard $(KOKKOS_PATH)/core/src/HPX/*.hpp) + ifneq ($(HPX_PATH),) + ifeq ($(KOKKOS_INTERNAL_ENABLE_DEBUG), 1) + KOKKOS_CXXFLAGS += $(shell PKG_CONFIG_PATH=$(HPX_PATH)/lib64/pkgconfig pkg-config --cflags hpx_application_debug) + KOKKOS_CXXLDFLAGS += $(shell PKG_CONFIG_PATH=$(HPX_PATH)/lib64/pkgconfig pkg-config --libs hpx_application_debug) + KOKKOS_LDFLAGS += $(shell PKG_CONFIG_PATH=$(HPX_PATH)/lib64/pkgconfig pkg-config --libs hpx_application_debug) + else + KOKKOS_CXXFLAGS += $(shell PKG_CONFIG_PATH=$(HPX_PATH)/lib64/pkgconfig pkg-config --cflags hpx_application) + KOKKOS_CXXLDFLAGS += $(shell PKG_CONFIG_PATH=$(HPX_PATH)/lib64/pkgconfig pkg-config --libs hpx_application) + KOKKOS_LDFLAGS += $(shell PKG_CONFIG_PATH=$(HPX_PATH)/lib64/pkgconfig pkg-config --libs hpx_application) + endif + else + ifeq ($(KOKKOS_INTERNAL_ENABLE_DEBUG), 1) + KOKKOS_CXXFLAGS += $(shell pkg-config --cflags hpx_application_debug) + KOKKOS_CXXLDFLAGS += $(shell pkg-config --libs hpx_application_debug) + KOKKOS_LDFLAGS += $(shell pkg-config --libs hpx_application_debug) + else + KOKKOS_CXXFLAGS += $(shell pkg-config --cflags hpx_application) + KOKKOS_CXXLDFLAGS += $(shell pkg-config --libs hpx_application) + KOKKOS_LDFLAGS += $(shell pkg-config --libs hpx_application) + endif + endif + KOKKOS_TPL_LIBRARY_NAMES += hpx +endif + # Explicitly set the GCC Toolchain for Clang. ifeq ($(KOKKOS_INTERNAL_COMPILER_CLANG), 1) KOKKOS_INTERNAL_GCC_PATH = $(shell which g++) diff --git a/lib/kokkos/Makefile.targets b/lib/kokkos/Makefile.targets index 44da1e082ae12f6293a3fb925fb8b30e76e28248..e7d5a3c90769230f31672ef9f098b42ef4bb6f7d 100644 --- a/lib/kokkos/Makefile.targets +++ b/lib/kokkos/Makefile.targets @@ -30,6 +30,8 @@ Kokkos_SharedAlloc.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_PATH)/core/src/impl/Kokkos_ $(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_PATH)/core/src/impl/Kokkos_SharedAlloc.cpp Kokkos_MemoryPool.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_PATH)/core/src/impl/Kokkos_MemoryPool.cpp $(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_PATH)/core/src/impl/Kokkos_MemoryPool.cpp +Kokkos_HostSpace_deepcopy.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_PATH)/core/src/impl/Kokkos_HostSpace_deepcopy.cpp + $(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_PATH)/core/src/impl/Kokkos_HostSpace_deepcopy.cpp ifeq ($(KOKKOS_INTERNAL_USE_SERIAL), 1) ifeq ($(KOKKOS_INTERNAL_ENABLE_ETI), 1) @@ -38,8 +40,8 @@ endif endif ifeq ($(KOKKOS_INTERNAL_USE_CUDA), 1) -Kokkos_Cuda_Impl.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_PATH)/core/src/Cuda/Kokkos_Cuda_Impl.cpp - $(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_PATH)/core/src/Cuda/Kokkos_Cuda_Impl.cpp +Kokkos_Cuda_Instance.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_PATH)/core/src/Cuda/Kokkos_Cuda_Instance.cpp + $(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_PATH)/core/src/Cuda/Kokkos_Cuda_Instance.cpp Kokkos_CudaSpace.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_PATH)/core/src/Cuda/Kokkos_CudaSpace.cpp $(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_PATH)/core/src/Cuda/Kokkos_CudaSpace.cpp Kokkos_Cuda_Task.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_PATH)/core/src/Cuda/Kokkos_Cuda_Task.cpp @@ -92,6 +94,13 @@ ifeq ($(KOKKOS_INTERNAL_ENABLE_ETI), 1) endif endif +ifeq ($(KOKKOS_INTERNAL_USE_HPX), 1) +Kokkos_HPX.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_PATH)/core/src/HPX/Kokkos_HPX.cpp + $(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_PATH)/core/src/HPX/Kokkos_HPX.cpp +Kokkos_HPX_Task.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_PATH)/core/src/HPX/Kokkos_HPX_Task.cpp + $(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_PATH)/core/src/HPX/Kokkos_HPX_Task.cpp +endif + ifeq ($(KOKKOS_INTERNAL_USE_OPENMPTARGET), 1) Kokkos_OpenMPTarget_Exec.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_PATH)/core/src/OpenMPTarget/Kokkos_OpenMPTarget_Exec.cpp $(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_PATH)/core/src/OpenMPTarget/Kokkos_OpenMPTarget_Exec.cpp diff --git a/lib/kokkos/algorithms/cmake/Dependencies.cmake b/lib/kokkos/algorithms/cmake/Dependencies.cmake index c36b62523fadb628e970b6eccf57a9caaa317f1e..1b413106817cc6adf18dc94189203a27e641c6d5 100644 --- a/lib/kokkos/algorithms/cmake/Dependencies.cmake +++ b/lib/kokkos/algorithms/cmake/Dependencies.cmake @@ -1,5 +1,5 @@ TRIBITS_PACKAGE_DEFINE_DEPENDENCIES( LIB_REQUIRED_PACKAGES KokkosCore KokkosContainers - LIB_OPTIONAL_TPLS Pthread CUDA HWLOC + LIB_OPTIONAL_TPLS Pthread CUDA HWLOC HPX TEST_OPTIONAL_TPLS CUSPARSE ) diff --git a/lib/kokkos/algorithms/src/Kokkos_Sort.hpp b/lib/kokkos/algorithms/src/Kokkos_Sort.hpp index 8bdd876723520da4672f3f58659f46d58db1539f..7fb8505fe5327470c6dac96ba17631d460443675 100644 --- a/lib/kokkos/algorithms/src/Kokkos_Sort.hpp +++ b/lib/kokkos/algorithms/src/Kokkos_Sort.hpp @@ -328,6 +328,8 @@ public: parallel_for("Kokkos::Sort::Copy", Kokkos::RangePolicy(0,len),functor); } + + Kokkos::fence(); } template diff --git a/lib/kokkos/algorithms/unit_tests/CMakeLists.txt b/lib/kokkos/algorithms/unit_tests/CMakeLists.txt index f5aa24e9beda5eb528d9779f55d8860536629363..e238b37c8ec933aaec930d1896957e2739b97724 100644 --- a/lib/kokkos/algorithms/unit_tests/CMakeLists.txt +++ b/lib/kokkos/algorithms/unit_tests/CMakeLists.txt @@ -42,6 +42,12 @@ IF(Kokkos_ENABLE_OpenMP) ) ENDIF() +IF(Kokkos_ENABLE_HPX) + LIST( APPEND SOURCES + TestHPX.cpp + ) +ENDIF() + IF(Kokkos_ENABLE_Serial) LIST( APPEND SOURCES TestSerial.cpp diff --git a/lib/kokkos/algorithms/unit_tests/Makefile b/lib/kokkos/algorithms/unit_tests/Makefile index b5848c451e6e1b4f817f3a446911d4d246f2e6d5..3c862d03dc9a40aa5e8fb7de630ae36aa5ed7116 100644 --- a/lib/kokkos/algorithms/unit_tests/Makefile +++ b/lib/kokkos/algorithms/unit_tests/Makefile @@ -49,6 +49,12 @@ ifeq ($(KOKKOS_INTERNAL_USE_OPENMP), 1) TEST_TARGETS += test-openmp endif +ifeq ($(KOKKOS_INTERNAL_USE_HPX), 1) + OBJ_HPX = TestHPX.o UnitTestMain.o gtest-all.o + TARGETS += KokkosAlgorithms_UnitTest_HPX + TEST_TARGETS += test-hpx +endif + ifeq ($(KOKKOS_INTERNAL_USE_SERIAL), 1) OBJ_SERIAL = TestSerial.o UnitTestMain.o gtest-all.o TARGETS += KokkosAlgorithms_UnitTest_Serial @@ -67,6 +73,9 @@ KokkosAlgorithms_UnitTest_Threads: $(OBJ_THREADS) $(KOKKOS_LINK_DEPENDS) KokkosAlgorithms_UnitTest_OpenMP: $(OBJ_OPENMP) $(KOKKOS_LINK_DEPENDS) $(LINK) $(EXTRA_PATH) $(OBJ_OPENMP) $(KOKKOS_LIBS) $(LIB) $(KOKKOS_LDFLAGS) $(LDFLAGS) -o KokkosAlgorithms_UnitTest_OpenMP +KokkosAlgorithms_UnitTest_HPX: $(OBJ_HPX) $(KOKKOS_LINK_DEPENDS) + $(LINK) $(EXTRA_PATH) $(OBJ_HPX) $(KOKKOS_LIBS) $(LIB) $(KOKKOS_LDFLAGS) $(LDFLAGS) -o KokkosAlgorithms_UnitTest_HPX + KokkosAlgorithms_UnitTest_Serial: $(OBJ_SERIAL) $(KOKKOS_LINK_DEPENDS) $(LINK) $(EXTRA_PATH) $(OBJ_SERIAL) $(KOKKOS_LIBS) $(LIB) $(KOKKOS_LDFLAGS) $(LDFLAGS) -o KokkosAlgorithms_UnitTest_Serial @@ -82,6 +91,9 @@ test-threads: KokkosAlgorithms_UnitTest_Threads test-openmp: KokkosAlgorithms_UnitTest_OpenMP ./KokkosAlgorithms_UnitTest_OpenMP +test-hpx: KokkosAlgorithms_UnitTest_HPX + ./KokkosAlgorithms_UnitTest_HPX + test-serial: KokkosAlgorithms_UnitTest_Serial ./KokkosAlgorithms_UnitTest_Serial diff --git a/lib/kokkos/algorithms/unit_tests/TestHPX.cpp b/lib/kokkos/algorithms/unit_tests/TestHPX.cpp new file mode 100644 index 0000000000000000000000000000000000000000..e5b7dbdb7a32c5cee98b33d1169bf5f49e71d1cb --- /dev/null +++ b/lib/kokkos/algorithms/unit_tests/TestHPX.cpp @@ -0,0 +1,96 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + + +#include +#ifdef KOKKOS_ENABLE_HPX + +#include +#include + +//---------------------------------------------------------------------------- +#include +#include +#include + +namespace Test { + +class hpx : public ::testing::Test { +protected: + static void SetUpTestCase() + { + std::cout << std::setprecision(5) << std::scientific; + } + + static void TearDownTestCase() + { + } +}; + +#define HPX_RANDOM_XORSHIFT64( num_draws ) \ + TEST_F( hpx, Random_XorShift64 ) { \ + Impl::test_random >(num_draws); \ + } + +#define HPX_RANDOM_XORSHIFT1024( num_draws ) \ + TEST_F( hpx, Random_XorShift1024 ) { \ + Impl::test_random >(num_draws); \ + } + +#define HPX_SORT_UNSIGNED( size ) \ + TEST_F( hpx, SortUnsigned ) { \ + Impl::test_sort< Kokkos::Experimental::HPX, unsigned >(size); \ + } + +HPX_RANDOM_XORSHIFT64( 10240000 ) +HPX_RANDOM_XORSHIFT1024( 10130144 ) +HPX_SORT_UNSIGNED(171) + +#undef HPX_RANDOM_XORSHIFT64 +#undef HPX_RANDOM_XORSHIFT1024 +#undef HPX_SORT_UNSIGNED +} // namespace test +#else +void KOKKOS_ALGORITHMS_UNITTESTS_TESTHPX_PREVENT_LINK_ERROR() {} +#endif + diff --git a/lib/kokkos/algorithms/unit_tests/TestSort.hpp b/lib/kokkos/algorithms/unit_tests/TestSort.hpp index e0c646c199be04841fbf0354905231ec00abf322..5fd7f09b50ef617b797f39305a3318e71ea354da 100644 --- a/lib/kokkos/algorithms/unit_tests/TestSort.hpp +++ b/lib/kokkos/algorithms/unit_tests/TestSort.hpp @@ -225,9 +225,9 @@ void test_dynamic_view_sort(unsigned int n ) Kokkos::Random_XorShift64_Pool g(1931); Kokkos::fill_random(keys_view,g,Kokkos::Random_XorShift64_Pool::generator_type::MAX_URAND); - ExecutionSpace::fence(); + ExecutionSpace().fence(); Kokkos::deep_copy(keys,keys_view); - //ExecutionSpace::fence(); + //ExecutionSpace().fence(); double sum_before = 0.0; double sum_after = 0.0; @@ -237,9 +237,9 @@ void test_dynamic_view_sort(unsigned int n ) Kokkos::sort(keys, 0 /* begin */ , n /* end */ ); - ExecutionSpace::fence(); // Need this fence to prevent BusError with Cuda + ExecutionSpace().fence(); // Need this fence to prevent BusError with Cuda Kokkos::deep_copy( keys_view , keys ); - //ExecutionSpace::fence(); + //ExecutionSpace().fence(); Kokkos::parallel_reduce(n,sum(keys_view),sum_after); Kokkos::parallel_reduce(n-1,is_sorted_struct(keys_view),sort_fails); diff --git a/lib/kokkos/cmake/kokkos_build.cmake b/lib/kokkos/cmake/kokkos_build.cmake index 8178483d019f0acc4ac4717d53ca5268b92b0793..f9b995baae4f9b319adb0dbe7527f301de8d3a9e 100644 --- a/lib/kokkos/cmake/kokkos_build.cmake +++ b/lib/kokkos/cmake/kokkos_build.cmake @@ -76,8 +76,20 @@ IF(KOKKOS_SEPARATE_LIBS) ) foreach(lib IN LISTS KOKKOS_TPL_LIBRARY_NAMES) - if ("${lib}" STREQUAL "cuda") + if (("${lib}" STREQUAL "cuda") AND (NOT "${CMAKE_CXX_COMPILER_ID}" STREQUAL "Clang")) set(LIB_cuda "-lcuda") + elseif ("${lib}" STREQUAL "hpx") + find_package(HPX REQUIRED) + if(${HPX_FOUND}) + target_link_libraries(kokkoscore PUBLIC ${HPX_LIBRARIES}) + target_link_libraries(kokkoscontainers PUBLIC ${HPX_LIBRARIES}) + target_link_libraries(kokkosalgorithms PUBLIC ${HPX_LIBRARIES}) + target_include_directories(kokkoscore PUBLIC ${HPX_INCLUDE_DIRS}) + target_include_directories(kokkoscontainers PUBLIC ${HPX_INCLUDE_DIRS}) + target_include_directories(kokkosalgorithms PUBLIC ${HPX_INCLUDE_DIRS}) + else() + message(ERROR "HPX not found. Check the value of HPX_DIR (= ${HPX_DIR}) or CMAKE_PREFIX_PATH (= ${CMAKE_PREFIX_PATH}).") + endif() else() find_library(LIB_${lib} ${lib} PATHS ${KOKKOS_TPL_LIBRARY_DIRS}) endif() @@ -158,8 +170,16 @@ ELSE() ) foreach(lib IN LISTS KOKKOS_TPL_LIBRARY_NAMES) - if ("${lib}" STREQUAL "cuda") + if (("${lib}" STREQUAL "cuda") AND (NOT "${CMAKE_CXX_COMPILER_ID}" STREQUAL "Clang")) set(LIB_cuda "-lcuda") + elseif ("${lib}" STREQUAL "hpx") + find_package(HPX REQUIRED) + if(${HPX_FOUND}) + target_link_libraries(kokkos PUBLIC ${HPX_LIBRARIES}) + target_include_directories(kokkos PUBLIC ${HPX_INCLUDE_DIRS}) + else() + message(ERROR "HPX not found. Check the value of HPX_DIR (= ${HPX_DIR}) or CMAKE_PREFIX_PATH (= ${CMAKE_PREFIX_PATH}).") + endif() else() find_library(LIB_${lib} ${lib} PATHS ${KOKKOS_TPL_LIBRARY_DIRS}) endif() diff --git a/lib/kokkos/cmake/kokkos_functions.cmake b/lib/kokkos/cmake/kokkos_functions.cmake index bc490115af9ae5b1dfbd4d36f1e0d7256867c627..616618753b11544367ead73b725884cbf9affee8 100644 --- a/lib/kokkos/cmake/kokkos_functions.cmake +++ b/lib/kokkos/cmake/kokkos_functions.cmake @@ -95,7 +95,7 @@ function(set_kokkos_cxx_compiler) message(FATAL_ERROR "Compiling CUDA code directly with Clang requires version 4.0.0 or higher.") endif() elseif(NOT INTERNAL_CXX_COMPILER_ID STREQUAL NVIDIA) - message(FATAL_ERROR "Invalid compiler for CUDA. The compiler must be nvcc_wrapper or Clang.") + message(FATAL_ERROR "Invalid compiler for CUDA. The compiler must be nvcc_wrapper or Clang, but compiler ID was ${INTERNAL_CXX_COMPILER_ID}") endif() endif() diff --git a/lib/kokkos/cmake/kokkos_options.cmake b/lib/kokkos/cmake/kokkos_options.cmake index be494e5df08748f734d197d5d43bd64d9168e7e4..e730a946645a21f202fe380062beecc14c83f158 100644 --- a/lib/kokkos/cmake/kokkos_options.cmake +++ b/lib/kokkos/cmake/kokkos_options.cmake @@ -14,6 +14,7 @@ list(APPEND KOKKOS_INTERNAL_ENABLE_OPTIONS_LIST OpenMP Pthread Qthread + HPX Cuda ROCm HWLOC @@ -23,6 +24,7 @@ list(APPEND KOKKOS_INTERNAL_ENABLE_OPTIONS_LIST Cuda_Relocatable_Device_Code Cuda_UVM Cuda_LDG_Intrinsic + HPX_ASYNC_DISPATCH Debug Debug_DualView_Modify_Check Debug_Bounds_Check @@ -116,6 +118,7 @@ list(APPEND KOKKOS_DEVICES_LIST OpenMP # OpenMP Pthread # pthread Qthreads # qthreads + HPX # HPX Serial # serial ROCm # Relocatable device code ) @@ -173,6 +176,19 @@ set(KOKKOS_INTERNAL_RELOCATABLE_DEVICE_CODE rdc) set(KOKKOS_INTERNAL_LAMBDA enable_lambda) +#------------------------------------------------------------------------------- +# List of possible Options for HPX +#------------------------------------------------------------------------------- +# From Makefile.kokkos: Options: enable_async_dispatch +set(KOKKOS_HPX_OPTIONS_LIST) +list(APPEND KOKKOS_HPX_OPTIONS_LIST + ASYNC_DISPATCH # enable_async_dispatch + ) + +# Map of cmake variables to Makefile variables +set(KOKKOS_INTERNAL_ENABLE_ASYNC_DISPATCH enable_async_dispatch) + + #------------------------------------------------------------------------------- #------------------------------- Create doc strings ---------------------------- #------------------------------------------------------------------------------- @@ -202,6 +218,11 @@ set(KOKKOS_SEPARATE_LIBS OFF CACHE BOOL "OFF = kokkos. ON = kokkoscore, kokkosc # Qthreads options. set(KOKKOS_QTHREADS_DIR "" CACHE PATH "Location of Qthreads library.") +# HPX options. +set(KOKKOS_HPX_DIR "" CACHE PATH "Location of HPX library.") + +# Whether to build separate libraries or now +set(KOKKOS_SEPARATE_TESTS OFF CACHE BOOL "Provide unit test targets with finer granularity.") #------------------------------------------------------------------------------- #------------------------------- KOKKOS_DEVICES -------------------------------- @@ -215,6 +236,11 @@ IF(Trilinos_ENABLE_Kokkos) ELSE() set_kokkos_default_default(QTHREADS OFF) ENDIF() + IF(TPL_ENABLE_HPX) + set_kokkos_default_default(HPX ON) + ELSE() + set_kokkos_default_default(HPX OFF) + ENDIF() IF(Trilinos_ENABLE_OpenMP) set_kokkos_default_default(OPENMP ${Trilinos_ENABLE_OpenMP}) ELSE() @@ -231,6 +257,7 @@ ELSE() set_kokkos_default_default(OPENMP OFF) set_kokkos_default_default(PTHREAD OFF) set_kokkos_default_default(QTHREAD OFF) + set_kokkos_default_default(HPX OFF) set_kokkos_default_default(CUDA OFF) set_kokkos_default_default(ROCM OFF) ENDIF() @@ -241,6 +268,7 @@ set(KOKKOS_ENABLE_SERIAL ${KOKKOS_INTERNAL_ENABLE_SERIAL_DEFAULT} CACHE BOOL "Wh set(KOKKOS_ENABLE_OPENMP ${KOKKOS_INTERNAL_ENABLE_OPENMP_DEFAULT} CACHE BOOL "Enable OpenMP support in Kokkos." FORCE) set(KOKKOS_ENABLE_PTHREAD ${KOKKOS_INTERNAL_ENABLE_PTHREAD_DEFAULT} CACHE BOOL "Enable Pthread support in Kokkos.") set(KOKKOS_ENABLE_QTHREADS ${KOKKOS_INTERNAL_ENABLE_QTHREADS_DEFAULT} CACHE BOOL "Enable Qthreads support in Kokkos.") +set(KOKKOS_ENABLE_HPX ${KOKKOS_INTERNAL_ENABLE_HPX_DEFAULT} CACHE BOOL "Enable HPX support in Kokkos.") set(KOKKOS_ENABLE_CUDA ${KOKKOS_INTERNAL_ENABLE_CUDA_DEFAULT} CACHE BOOL "Enable CUDA support in Kokkos.") set(KOKKOS_ENABLE_ROCM ${KOKKOS_INTERNAL_ENABLE_ROCM_DEFAULT} CACHE BOOL "Enable ROCm support in Kokkos.") @@ -343,6 +371,18 @@ set(KOKKOS_ENABLE_CUDA_RELOCATABLE_DEVICE_CODE ${KOKKOS_INTERNAL_ENABLE_CUDA_REL set(KOKKOS_ENABLE_CUDA_LAMBDA ${KOKKOS_INTERNAL_ENABLE_CUDA_LAMBDA_DEFAULT} CACHE BOOL "Enable lambdas for CUDA. (cuda option)") +#------------------------------------------------------------------------------- +#------------------------------- KOKKOS_HPX_OPTIONS ---------------------------- +#------------------------------------------------------------------------------- + +# HPX options. +# Set Defaults +set_kokkos_default_default(HPX_ASYNC_DISPATCH OFF) + +# Set actual options +set(KOKKOS_ENABLE_HPX_ASYNC_DISPATCH ${KOKKOS_INTERNAL_ENABLE_HPX_ASYNC_DISPATCH_DEFAULT} CACHE BOOL "Enable HPX async dispatch.") + + #------------------------------------------------------------------------------- #----------------------- HOST ARCH AND LEGACY TRIBITS -------------------------- #------------------------------------------------------------------------------- @@ -376,4 +416,3 @@ foreach(opt ${KOKKOS_INTERNAL_ENABLE_OPTIONS_LIST}) SET(Kokkos_ENABLE_${opt} ${KOKKOS_ENABLE_${OPT}} CACHE BOOL "CamelCase Compatibility setting for KOKKOS_ENABLE_${OPT}") ENDIF() endforeach() - diff --git a/lib/kokkos/cmake/kokkos_settings.cmake b/lib/kokkos/cmake/kokkos_settings.cmake index 387ced6d5205105c930d547b83711031453271a2..2c622d0de91f87f59f78a598820b80bc294d0b19 100644 --- a/lib/kokkos/cmake/kokkos_settings.cmake +++ b/lib/kokkos/cmake/kokkos_settings.cmake @@ -198,6 +198,8 @@ if(KOKKOS_CMAKE_VERBOSE) message(STATUS " Host Parallel: Pthread") elseif(KOKKOS_ENABLE_QTHREADS) message(STATUS " Host Parallel: Qthreads") + elseif(KOKKOS_ENABLE_HPX) + message(STATUS " Host Parallel: HPX") else() message(STATUS " Host Parallel: None") endif() @@ -244,6 +246,10 @@ if(KOKKOS_CMAKE_VERBOSE) message(STATUS " KOKKOS_MEMKIND_DIR: ${KOKKOS_MEMKIND_DIR}") endif() + if(KOKKOS_HPX_DIR) + message(STATUS " KOKKOS_HPX_DIR: ${KOKKOS_HPX_DIR}") + endif() + message(STATUS "") message(STATUS "Final kokkos settings variable:") message(STATUS " ${KOKKOS_SETTINGS}") diff --git a/lib/kokkos/cmake/tribits.cmake b/lib/kokkos/cmake/tribits.cmake index f8eebc29f8b01dab2fe1baa831d30306b0eef376..1f467f0662e0c2154a53a0c5fcb46aea8be5de43 100644 --- a/lib/kokkos/cmake/tribits.cmake +++ b/lib/kokkos/cmake/tribits.cmake @@ -9,6 +9,10 @@ IF(NOT DEFINED ${PROJECT_NAME}_ENABLE_OpenMP) SET(${PROJECT_NAME}_ENABLE_OpenMP OFF) ENDIF() +IF(NOT DEFINED ${PROJECT_NAME}_ENABLE_HPX) + SET(${PROJECT_NAME}_ENABLE_HPX OFF) +ENDIF() + IF(NOT DEFINED ${PROJECT_NAME}_ENABLE_DEBUG) SET(${PROJECT_NAME}_ENABLE_DEBUG OFF) ENDIF() @@ -309,6 +313,10 @@ ENDFUNCTION() FUNCTION(TRIBITS_TPL_TENTATIVELY_ENABLE) ENDFUNCTION() +FUNCTION(TRIBITS_ADD_ADVANCED_TEST) + # TODO Write this +ENDFUNCTION() + FUNCTION(TRIBITS_ADD_EXECUTABLE_AND_TEST EXE_NAME) SET(options STANDARD_PASS_OUTPUT WILL_FAIL) diff --git a/lib/kokkos/containers/cmake/Dependencies.cmake b/lib/kokkos/containers/cmake/Dependencies.cmake index 1d71d8af341181f689a6a8bf63036b67584cb138..5e29157369c9ab8cab935a1bfc4c6dad2fdd0296 100644 --- a/lib/kokkos/containers/cmake/Dependencies.cmake +++ b/lib/kokkos/containers/cmake/Dependencies.cmake @@ -1,5 +1,5 @@ TRIBITS_PACKAGE_DEFINE_DEPENDENCIES( LIB_REQUIRED_PACKAGES KokkosCore - LIB_OPTIONAL_TPLS Pthread CUDA HWLOC + LIB_OPTIONAL_TPLS Pthread CUDA HWLOC HPX TEST_OPTIONAL_TPLS CUSPARSE ) diff --git a/lib/kokkos/containers/performance_tests/CMakeLists.txt b/lib/kokkos/containers/performance_tests/CMakeLists.txt index 1203a8bd81eab6a6e50f53c2eb8920d8e3c6159b..3c6584bc346b9e48a245e39038a99396a10c1a14 100644 --- a/lib/kokkos/containers/performance_tests/CMakeLists.txt +++ b/lib/kokkos/containers/performance_tests/CMakeLists.txt @@ -24,6 +24,10 @@ IF(Kokkos_ENABLE_OpenMP) LIST( APPEND SOURCES TestOpenMP.cpp) ENDIF() +IF(Kokkos_ENABLE_HPX) + LIST( APPEND SOURCES TestHPX.cpp) +ENDIF() + # Per #374, we always want to build this test, but we only want to run # it as a PERFORMANCE test. That's why we separate building the test # from running the test. diff --git a/lib/kokkos/containers/performance_tests/Makefile b/lib/kokkos/containers/performance_tests/Makefile index ebed75ccd611f73899d9285e2243d6f574bf37a1..f309a220d0f148a2e90806edd62f51bcb814d44e 100644 --- a/lib/kokkos/containers/performance_tests/Makefile +++ b/lib/kokkos/containers/performance_tests/Makefile @@ -49,6 +49,12 @@ ifeq ($(KOKKOS_INTERNAL_USE_OPENMP), 1) TEST_TARGETS += test-openmp endif +ifeq ($(KOKKOS_INTERNAL_USE_HPX), 1) + OBJ_HPX = TestHPX.o TestMain.o gtest-all.o + TARGETS += KokkosContainers_PerformanceTest_HPX + TEST_TARGETS += test-hpx +endif + KokkosContainers_PerformanceTest_Cuda: $(OBJ_CUDA) $(KOKKOS_LINK_DEPENDS) $(LINK) $(KOKKOS_LDFLAGS) $(LDFLAGS) $(EXTRA_PATH) $(OBJ_CUDA) $(KOKKOS_LIBS) $(LIB) -o KokkosContainers_PerformanceTest_Cuda @@ -61,6 +67,9 @@ KokkosContainers_PerformanceTest_Threads: $(OBJ_THREADS) $(KOKKOS_LINK_DEPENDS) KokkosContainers_PerformanceTest_OpenMP: $(OBJ_OPENMP) $(KOKKOS_LINK_DEPENDS) $(LINK) $(KOKKOS_LDFLAGS) $(LDFLAGS) $(EXTRA_PATH) $(OBJ_OPENMP) $(KOKKOS_LIBS) $(LIB) -o KokkosContainers_PerformanceTest_OpenMP +KokkosContainers_PerformanceTest_HPX: $(OBJ_HPX) $(KOKKOS_LINK_DEPENDS) + $(LINK) $(KOKKOS_LDFLAGS) $(LDFLAGS) $(EXTRA_PATH) $(OBJ_HPX) $(KOKKOS_LIBS) $(LIB) -o KokkosContainers_PerformanceTest_HPX + test-cuda: KokkosContainers_PerformanceTest_Cuda ./KokkosContainers_PerformanceTest_Cuda @@ -73,6 +82,9 @@ test-threads: KokkosContainers_PerformanceTest_Threads test-openmp: KokkosContainers_PerformanceTest_OpenMP ./KokkosContainers_PerformanceTest_OpenMP +test-hpx: KokkosContainers_PerformanceTest_HPX + ./KokkosContainers_PerformanceTest_HPX + build_all: $(TARGETS) test: $(TEST_TARGETS) diff --git a/lib/kokkos/containers/performance_tests/TestDynRankView.hpp b/lib/kokkos/containers/performance_tests/TestDynRankView.hpp index 0d2fae32a38d7d0ffe11e2790d73d45216da98de..db6274e0579747079f3274b454ade63ad1a051b3 100644 --- a/lib/kokkos/containers/performance_tests/TestDynRankView.hpp +++ b/lib/kokkos/containers/performance_tests/TestDynRankView.hpp @@ -197,7 +197,7 @@ void test_dynrankview_op_perf( const int par_size ) timer.reset(); Kokkos::RangePolicy policy(0,par_size); Kokkos::parallel_for( policy , FunctorType(testview) ); - DeviceType::fence(); + DeviceType().fence(); elapsed_time_view = timer.seconds(); std::cout << " View time (init only): " << elapsed_time_view << std::endl; @@ -205,7 +205,7 @@ void test_dynrankview_op_perf( const int par_size ) timer.reset(); Kokkos::View sumview("sumview",par_size); Kokkos::parallel_for( policy , typename FunctorType::SumComputationTest(testview, sumview) ); - DeviceType::fence(); + DeviceType().fence(); elapsed_time_compview = timer.seconds(); std::cout << " View sum computation time: " << elapsed_time_view << std::endl; @@ -215,7 +215,7 @@ void test_dynrankview_op_perf( const int par_size ) timer.reset(); Kokkos::parallel_for( policy , FunctorStrideType(teststrideview) ); - DeviceType::fence(); + DeviceType().fence(); elapsed_time_strideview = timer.seconds(); std::cout << " Strided View time (init only): " << elapsed_time_strideview << std::endl; } @@ -226,7 +226,7 @@ void test_dynrankview_op_perf( const int par_size ) timer.reset(); Kokkos::RangePolicy policy(0,par_size); Kokkos::parallel_for( policy , FunctorType(testview) ); - DeviceType::fence(); + DeviceType().fence(); elapsed_time_view_rank7 = timer.seconds(); std::cout << " View Rank7 time (init only): " << elapsed_time_view_rank7 << std::endl; } @@ -237,14 +237,14 @@ void test_dynrankview_op_perf( const int par_size ) timer.reset(); Kokkos::RangePolicy policy(0,par_size); Kokkos::parallel_for( policy , FunctorType(testdrview) ); - DeviceType::fence(); + DeviceType().fence(); elapsed_time_drview = timer.seconds(); std::cout << " DynRankView time (init only): " << elapsed_time_drview << std::endl; timer.reset(); Kokkos::DynRankView sumview("sumview",par_size); Kokkos::parallel_for( policy , typename FunctorType::SumComputationTest(testdrview, sumview) ); - DeviceType::fence(); + DeviceType().fence(); elapsed_time_compdrview = timer.seconds(); std::cout << " DynRankView sum computation time: " << elapsed_time_compdrview << std::endl; diff --git a/lib/kokkos/containers/performance_tests/TestGlobal2LocalIds.hpp b/lib/kokkos/containers/performance_tests/TestGlobal2LocalIds.hpp index dcaca776be59b61b56ad82e78d6f715263e6082f..98997b32394b7a9d71a1e78e3041993e25bd4193 100644 --- a/lib/kokkos/containers/performance_tests/TestGlobal2LocalIds.hpp +++ b/lib/kokkos/containers/performance_tests/TestGlobal2LocalIds.hpp @@ -192,7 +192,7 @@ void test_global_to_local_ids(unsigned num_ids) { generate_ids gen(local_2_global); } - Device::fence(); + Device().fence(); // generate elasped_time = timer.seconds(); std::cout << elasped_time << ", "; @@ -201,7 +201,7 @@ void test_global_to_local_ids(unsigned num_ids) { fill_map fill(global_2_local, local_2_global); } - Device::fence(); + Device().fence(); // fill elasped_time = timer.seconds(); @@ -214,7 +214,7 @@ void test_global_to_local_ids(unsigned num_ids) { find_test find(global_2_local, local_2_global,num_errors); } - Device::fence(); + Device().fence(); // find elasped_time = timer.seconds(); diff --git a/lib/kokkos/containers/performance_tests/TestHPX.cpp b/lib/kokkos/containers/performance_tests/TestHPX.cpp new file mode 100644 index 0000000000000000000000000000000000000000..0f43377cee499f04d14736663c92aa32e49c0a58 --- /dev/null +++ b/lib/kokkos/containers/performance_tests/TestHPX.cpp @@ -0,0 +1,130 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include +#if defined( KOKKOS_ENABLE_HPX ) + +#include + +#include + +#include + +#include +#include + +#include +#include + +#include +#include +#include +#include + + +namespace Performance { + +class hpx : public ::testing::Test { +protected: + static void SetUpTestCase() + { + std::cout << std::setprecision(5) << std::scientific; + + Kokkos::initialize(); + Kokkos::print_configuration( std::cout ); + } + + static void TearDownTestCase() + { + Kokkos::finalize(); + } +}; + +TEST_F( hpx, dynrankview_perf ) +{ + std::cout << "HPX" << std::endl; + std::cout << " DynRankView vs View: Initialization Only " << std::endl; + test_dynrankview_op_perf( 8192 ); +} + +TEST_F( hpx, global_2_local) +{ + std::cout << "HPX" << std::endl; + std::cout << "size, create, generate, fill, find" << std::endl; + for (unsigned i=Performance::begin_id_size; i<=Performance::end_id_size; i *= Performance::id_step) + test_global_to_local_ids(i); +} + +TEST_F( hpx, unordered_map_performance_near) +{ + unsigned num_hpx = 4; + std::ostringstream base_file_name; + base_file_name << "hpx-" << num_hpx << "-near"; + Perf::run_performance_tests(base_file_name.str()); +} + +TEST_F( hpx, unordered_map_performance_far) +{ + unsigned num_hpx = 4; + std::ostringstream base_file_name; + base_file_name << "hpx-" << num_hpx << "-far"; + Perf::run_performance_tests(base_file_name.str()); +} + +TEST_F( hpx, scatter_view) +{ + std::cout << "ScatterView data-duplicated test:\n"; + Perf::test_scatter_view(10, 1000 * 1000); +//std::cout << "ScatterView atomics test:\n"; +//Perf::test_scatter_view(10, 1000 * 1000); +} + +} // namespace test +#else +void KOKKOS_CONTAINERS_PERFORMANCE_TESTS_TESTHPX_PREVENT_EMPTY_LINK_ERROR() {} +#endif + diff --git a/lib/kokkos/containers/performance_tests/TestScatterView.hpp b/lib/kokkos/containers/performance_tests/TestScatterView.hpp index 03129d2b09f17b03f34f8cb8a9b4442d9c570709..bd9121bb829a903bc8cb6e78b51668bcc45448e4 100644 --- a/lib/kokkos/containers/performance_tests/TestScatterView.hpp +++ b/lib/kokkos/containers/performance_tests/TestScatterView.hpp @@ -83,6 +83,7 @@ void test_scatter_view(int m, int n) for (int k = 0; k < m; ++k) { Kokkos::parallel_for(policy, f2, "hand_coded_duplicate_scatter_view_test"); } + Kokkos::fence(); auto t = timer.seconds(); std::cout << "hand-coded test took " << t << " seconds\n"; } @@ -101,6 +102,7 @@ void test_scatter_view(int m, int n) for (int k = 0; k < m; ++k) { Kokkos::parallel_for(policy, f, "scatter_view_test"); } + Kokkos::fence(); auto t = timer.seconds(); std::cout << "test took " << t << " seconds\n"; } diff --git a/lib/kokkos/containers/performance_tests/TestUnorderedMapPerformance.hpp b/lib/kokkos/containers/performance_tests/TestUnorderedMapPerformance.hpp index e8734b259de911489e97ccce7bcfce6e11f3b387..8d09281ed36cc99690c40784397a448cf1c8e1d8 100644 --- a/lib/kokkos/containers/performance_tests/TestUnorderedMapPerformance.hpp +++ b/lib/kokkos/containers/performance_tests/TestUnorderedMapPerformance.hpp @@ -108,7 +108,7 @@ struct UnorderedMapTest std::cout << std::setprecision(2) << std::fixed << std::setw(5) << (1e9*(seconds/(inserts))) << "; " << std::flush; histogram.calculate(); - Device::fence(); + Device().fence(); } void print(std::ostream & metrics_out, std::ostream & length_out, std::ostream & distance_out, std::ostream & block_distance_out) @@ -236,7 +236,7 @@ void run_performance_tests(std::string const & base_file_name) uint32_t inserts = static_cast(test_ratios[j]*(capacity)); std::cout << capacity << std::flush; UnorderedMapTest test(capacity, inserts*collisions[i], collisions[i]); - Device::fence(); + Device().fence(); test.print(metrics_out, length_out, distance_out, block_distance_out); } std::cout << "\b\b " << std::endl; diff --git a/lib/kokkos/containers/src/Kokkos_Bitset.hpp b/lib/kokkos/containers/src/Kokkos_Bitset.hpp index bfe8080f3b92ce9d11a0c040c123745acaf7e66b..4d78430fc634ed7dad2a904a4dc5282e16501637 100644 --- a/lib/kokkos/containers/src/Kokkos_Bitset.hpp +++ b/lib/kokkos/containers/src/Kokkos_Bitset.hpp @@ -107,22 +107,20 @@ public: } } - /// assignment - Bitset & operator = (Bitset const & rhs) - { - this->m_size = rhs.m_size; - this->m_last_block_mask = rhs.m_last_block_mask; - this->m_blocks = rhs.m_blocks; + KOKKOS_INLINE_FUNCTION + Bitset (const Bitset&) = default; - return *this; - } + KOKKOS_INLINE_FUNCTION + Bitset& operator= (const Bitset&) = default; - /// copy constructor - Bitset( Bitset const & rhs) - : m_size( rhs.m_size ) - , m_last_block_mask( rhs.m_last_block_mask ) - , m_blocks( rhs.m_blocks ) - {} + KOKKOS_INLINE_FUNCTION + Bitset (Bitset&&) = default; + + KOKKOS_INLINE_FUNCTION + Bitset& operator= (Bitset&&) = default; + + KOKKOS_INLINE_FUNCTION + ~Bitset () = default; /// number of bits in the set /// can be call from the host or the device diff --git a/lib/kokkos/containers/src/Kokkos_DualView.hpp b/lib/kokkos/containers/src/Kokkos_DualView.hpp index f6631a4149c916c4760edd5377981a3812a31f2d..d9b14d67a2f02854962c2f3d127f1d80da67a46d 100644 --- a/lib/kokkos/containers/src/Kokkos_DualView.hpp +++ b/lib/kokkos/containers/src/Kokkos_DualView.hpp @@ -484,8 +484,8 @@ public: } } if(std::is_same::value) { - t_dev::execution_space::fence(); - t_host::execution_space::fence(); + typename t_dev::execution_space().fence(); + typename t_host::execution_space().fence(); } } diff --git a/lib/kokkos/containers/src/Kokkos_DynRankView.hpp b/lib/kokkos/containers/src/Kokkos_DynRankView.hpp index 3f284e6a8d79d9275f00420a90d208c4683bdd62..d1e6704a573dfd3c26ad5eaa37d69ab1dc678459 100644 --- a/lib/kokkos/containers/src/Kokkos_DynRankView.hpp +++ b/lib/kokkos/containers/src/Kokkos_DynRankView.hpp @@ -75,7 +75,7 @@ struct DynRankDimTraits { , const size_t N4 , const size_t N5 , const size_t N6 - , const size_t N7 ) + , const size_t /* N7 */) { return ( (N6 == unspecified && N5 == unspecified && N4 == unspecified && N3 == unspecified && N2 == unspecified && N1 == unspecified && N0 == unspecified) ? 0 @@ -106,7 +106,7 @@ struct DynRankDimTraits { // Extra overload to match that for specialize types v2 template KOKKOS_INLINE_FUNCTION - static size_t computeRank( const Kokkos::Impl::ViewCtorProp& prop, const Layout& layout ) + static size_t computeRank( const Kokkos::Impl::ViewCtorProp& /* prop */, const Layout& layout ) { return computeRank(layout); } @@ -155,7 +155,7 @@ struct DynRankDimTraits { // Extra overload to match that for specialize types template KOKKOS_INLINE_FUNCTION - static typename std::enable_if< (std::is_same::value || std::is_same::value || std::is_same::value) , typename Traits::array_layout >::type createLayout( const Kokkos::Impl::ViewCtorProp& prop, const typename Traits::array_layout& layout ) + static typename std::enable_if< (std::is_same::value || std::is_same::value || std::is_same::value) , typename Traits::array_layout >::type createLayout( const Kokkos::Impl::ViewCtorProp& /* prop */, const typename Traits::array_layout& layout ) { return createLayout( layout ); } @@ -655,7 +655,7 @@ public: const size_t dim_scalar = m_map.dimension_scalar(); const size_t bytes = this->span() / dim_scalar; - typedef Kokkos::View > tmp_view_type; + typedef Kokkos::View > tmp_view_type; tmp_view_type rankone_view(this->data(), bytes, dim_scalar); return rankone_view(i0); } @@ -1060,7 +1060,7 @@ public: } // Copy the input allocation properties with possibly defaulted properties - alloc_prop prop( arg_prop ); + alloc_prop prop_copy( arg_prop ); //------------------------------------------------------------ #if defined( KOKKOS_ENABLE_CUDA ) @@ -1070,18 +1070,18 @@ public: // Fence using the trait's executon space (which will be Kokkos::Cuda) // to avoid incomplete type errors from usng Kokkos::Cuda directly. if ( std::is_same< Kokkos::CudaUVMSpace , typename traits::device_type::memory_space >::value ) { - traits::device_type::memory_space::execution_space::fence(); + typename traits::device_type::memory_space::execution_space().fence(); } #endif //------------------------------------------------------------ Kokkos::Impl::SharedAllocationRecord<> * - record = m_map.allocate_shared( prop , Impl::DynRankDimTraits::template createLayout(arg_prop, arg_layout) ); + record = m_map.allocate_shared( prop_copy, Impl::DynRankDimTraits::template createLayout(arg_prop, arg_layout) ); //------------------------------------------------------------ #if defined( KOKKOS_ENABLE_CUDA ) if ( std::is_same< Kokkos::CudaUVMSpace , typename traits::device_type::memory_space >::value ) { - traits::device_type::memory_space::execution_space::fence(); + typename traits::device_type::memory_space::execution_space().fence(); } #endif //------------------------------------------------------------ @@ -1609,7 +1609,7 @@ struct DynRankViewFill { closure.execute(); - execution_space::fence(); + execution_space().fence(); } }; @@ -1650,6 +1650,7 @@ struct DynRankViewRemap { typedef Kokkos::RangePolicy< ExecSpace > Policy ; const Kokkos::Impl::ParallelFor< DynRankViewRemap , Policy > closure( *this , Policy( 0 , n0 ) ); closure.execute(); + // Kokkos::fence(); // ?? } KOKKOS_INLINE_FUNCTION diff --git a/lib/kokkos/containers/src/Kokkos_DynamicView.hpp b/lib/kokkos/containers/src/Kokkos_DynamicView.hpp index ab782a82ad3fbe3dee7126a328747590c57e95c4..37d56e7cfb02d8071bc79a4bee1fc4b06bb4f692 100644 --- a/lib/kokkos/containers/src/Kokkos_DynamicView.hpp +++ b/lib/kokkos/containers/src/Kokkos_DynamicView.hpp @@ -288,8 +288,8 @@ public: >::type resize_serial( IntType const & n ) { - typedef typename traits::value_type value_type ; - typedef value_type * value_pointer_type ; + typedef typename traits::value_type local_value_type ; + typedef local_value_type * value_pointer_type ; const uintptr_t NC = ( n + m_chunk_mask ) >> m_chunk_shift ; // New total number of chunks needed for resize @@ -304,8 +304,8 @@ public: if ( *pc < NC ) { while ( *pc < NC ) { m_chunks[*pc] = reinterpret_cast - ( - typename traits::memory_space().allocate( sizeof(value_type) << m_chunk_shift ) + ( + typename traits::memory_space().allocate( sizeof(local_value_type) << m_chunk_shift ) ); ++*pc ; } @@ -314,7 +314,7 @@ public: while ( NC + 1 <= *pc ) { --*pc ; typename traits::memory_space().deallocate( m_chunks[*pc] - , sizeof(value_type) << m_chunk_shift ); + , sizeof(local_value_type) << m_chunk_shift ); m_chunks[*pc] = 0 ; } } @@ -376,8 +376,8 @@ public: closure.execute(); - traits::execution_space::fence(); - //Impl::ChunkArraySpace< typename traits::memory_space >::memory_space::execution_space::fence(); + typename traits::execution_space().fence(); + //Impl::ChunkArraySpace< typename traits::memory_space >::memory_space::execution_space().fence(); } void construct_shared_allocation() diff --git a/lib/kokkos/containers/src/Kokkos_OffsetView.hpp b/lib/kokkos/containers/src/Kokkos_OffsetView.hpp index b614764ee787c778eec2b87f2c27bcb33290e265..4ce1f4d84fa51cb2419706c39ccabbf5c26048d3 100644 --- a/lib/kokkos/containers/src/Kokkos_OffsetView.hpp +++ b/lib/kokkos/containers/src/Kokkos_OffsetView.hpp @@ -202,8 +202,8 @@ namespace Kokkos { template ::value, iType>::type = 0> KOKKOS_INLINE_FUNCTION - int64_t begin(const iType dimension) const { - return dimension < Rank ? m_begins[dimension] : 0; + int64_t begin(const iType local_dimension) const { + return local_dimension < Rank ? m_begins[local_dimension] : 0; } KOKKOS_INLINE_FUNCTION @@ -211,7 +211,9 @@ namespace Kokkos { template ::value, iType>::type = 0> KOKKOS_INLINE_FUNCTION - int64_t end(const iType dimension) const {return begin(dimension) + m_map.extent(dimension);} + int64_t end(const iType local_dimension) const { + return begin(local_dimension) + m_map.extent(local_dimension); + } private: @@ -1068,7 +1070,7 @@ namespace Kokkos { } // Copy the input allocation properties with possibly defaulted properties - alloc_prop prop( arg_prop ); + alloc_prop prop_copy( arg_prop ); //------------------------------------------------------------ #if defined( KOKKOS_ENABLE_CUDA ) @@ -1078,18 +1080,18 @@ namespace Kokkos { // Fence using the trait's executon space (which will be Kokkos::Cuda) // to avoid incomplete type errors from usng Kokkos::Cuda directly. if ( std::is_same< Kokkos::CudaUVMSpace , typename traits::device_type::memory_space >::value ) { - traits::device_type::memory_space::execution_space::fence(); + typename traits::device_type::memory_space::execution_space().fence(); } #endif //------------------------------------------------------------ Kokkos::Impl::SharedAllocationRecord<> * - record = m_map.allocate_shared( prop , arg_layout ); + record = m_map.allocate_shared( prop_copy , arg_layout ); //------------------------------------------------------------ #if defined( KOKKOS_ENABLE_CUDA ) if ( std::is_same< Kokkos::CudaUVMSpace , typename traits::device_type::memory_space >::value ) { - traits::device_type::memory_space::execution_space::fence(); + typename traits::device_type::memory_space::execution_space().fence(); } #endif //------------------------------------------------------------ diff --git a/lib/kokkos/containers/src/Kokkos_ScatterView.hpp b/lib/kokkos/containers/src/Kokkos_ScatterView.hpp index 8e568578872f52da170f1831c060158bf13078e4..a8c05e3f363162f10bdaa50d8af9409924f96b89 100644 --- a/lib/kokkos/containers/src/Kokkos_ScatterView.hpp +++ b/lib/kokkos/containers/src/Kokkos_ScatterView.hpp @@ -57,9 +57,16 @@ namespace Kokkos { namespace Experimental { -//TODO: replace this enum with the Kokkos::Sum, etc reducers for parallel_reduce +/* + * Reduction Type list + * - These corresponds to subset of the reducers in parallel_reduce + * - See Implementations of ScatterValue for details. + */ enum : int { ScatterSum, + ScatterProd, + ScatterMax, + ScatterMin, }; enum : int { @@ -114,6 +121,21 @@ struct DefaultContribution +struct DefaultDuplication { + enum : int { value = Kokkos::Experimental::ScatterDuplicated }; +}; +template <> +struct DefaultContribution { + enum : int { value = Kokkos::Experimental::ScatterAtomic }; +}; +template <> +struct DefaultContribution { + enum : int { value = Kokkos::Experimental::ScatterNonAtomic }; +}; +#endif + #ifdef KOKKOS_ENABLE_THREADS template <> struct DefaultDuplication { @@ -144,39 +166,277 @@ struct DefaultContribution is the object returned by the access operator() of ScatterAccess, + This class inherits from the Sum<> reducer and it wraps join(dest, src) with convenient operator+=, etc. + Note the addition of update(ValueType const& rhs) and reset() so that all reducers can have common functions + See ReduceDuplicates and ResetDuplicates ) */ template struct ScatterValue; template -struct ScatterValue { +struct ScatterValue : + Sum { public: - KOKKOS_FORCEINLINE_FUNCTION ScatterValue(ValueType& value_in) : value( value_in ) {} - KOKKOS_FORCEINLINE_FUNCTION ScatterValue(ScatterValue&& other) : value( other.value ) {} + KOKKOS_FORCEINLINE_FUNCTION ScatterValue(ValueType& value_in) : + Sum(value_in) + {} + KOKKOS_FORCEINLINE_FUNCTION ScatterValue(ScatterValue&& other) : + Sum(other.reference()) + {} KOKKOS_FORCEINLINE_FUNCTION void operator+=(ValueType const& rhs) { - value += rhs; + this->join( this->reference(), rhs ); } KOKKOS_FORCEINLINE_FUNCTION void operator-=(ValueType const& rhs) { - value -= rhs; + this->join( this->reference(), -rhs ); + } + KOKKOS_FORCEINLINE_FUNCTION void update(ValueType const& rhs) { + this->join( this->reference(), rhs ); + } + KOKKOS_FORCEINLINE_FUNCTION void reset() { + this->init( this->reference() ); } - private: - ValueType& value; }; +/* ScatterValue is the object returned by the access operator() + * of ScatterAccess, similar to that returned by an Atomic View, it wraps Kokkos::atomic_add with convenient + operator+=, etc. This version also has the update(rhs) and reset() functions. */ template -struct ScatterValue { +struct ScatterValue : + Sum { public: - KOKKOS_FORCEINLINE_FUNCTION ScatterValue(ValueType& value_in) : value( value_in ) {} + KOKKOS_FORCEINLINE_FUNCTION ScatterValue(ValueType& value_in) : + Sum(value_in) + {} + KOKKOS_FORCEINLINE_FUNCTION void operator+=(ValueType const& rhs) { - Kokkos::atomic_add(&value, rhs); + this->join(this->reference(), rhs); } KOKKOS_FORCEINLINE_FUNCTION void operator-=(ValueType const& rhs) { - Kokkos::atomic_add(&value, -rhs); + this->join(this->reference(), -rhs); + } + + KOKKOS_INLINE_FUNCTION + void join(ValueType& dest, const ValueType& src) const { + Kokkos::atomic_add(&dest, src); + } + + KOKKOS_INLINE_FUNCTION + void join(volatile ValueType& dest, const volatile ValueType& src) const { + Kokkos::atomic_add(&dest, src); + } + + KOKKOS_FORCEINLINE_FUNCTION void update(ValueType const& rhs) { + this->join( this->reference(), rhs ); + } + + KOKKOS_FORCEINLINE_FUNCTION void reset() { + this->init( this->reference() ); + } +}; + +/* ScatterValue is the object returned by the access operator() of ScatterAccess, + This class inherits from the Prod<> reducer and it wraps join(dest, src) with convenient operator*=, etc. + Note the addition of update(ValueType const& rhs) and reset() so that all reducers can have common functions + See ReduceDuplicates and ResetDuplicates ) */ +template +struct ScatterValue : + Prod { + public: + KOKKOS_FORCEINLINE_FUNCTION ScatterValue(ValueType& value_in) : + Prod(value_in) + {} + KOKKOS_FORCEINLINE_FUNCTION ScatterValue(ScatterValue&& other) : + Prod(other.reference()) + {} + KOKKOS_FORCEINLINE_FUNCTION void operator*=(ValueType const& rhs) { + this->join( this->reference(), rhs ); + } + KOKKOS_FORCEINLINE_FUNCTION void operator/=(ValueType const& rhs) { + this->join( this->reference(), static_cast(1)/rhs ); + } + KOKKOS_FORCEINLINE_FUNCTION void update(ValueType const& rhs) { + this->join( this->reference(), rhs ); + } + KOKKOS_FORCEINLINE_FUNCTION void reset() { + this->init( this->reference() ); + } +}; + +/* ScatterValue is the object returned by the access operator() + * of ScatterAccess, similar to that returned by an Atomic View, it wraps and atomic_prod with convenient + operator*=, etc. atomic_prod uses the atomic_compare_exchange. This version also has the update(rhs) and reset() functions. */ +template +struct ScatterValue : + Prod { + public: + KOKKOS_FORCEINLINE_FUNCTION ScatterValue(ValueType& value_in) : + Prod(value_in) + {} + + KOKKOS_FORCEINLINE_FUNCTION void operator*=(ValueType const& rhs) { + this->join(this->reference(), rhs); + } + KOKKOS_FORCEINLINE_FUNCTION void operator/=(ValueType const& rhs) { + this->join(this->reference(), static_cast(1)/rhs); + } + + KOKKOS_FORCEINLINE_FUNCTION + void atomic_prod(ValueType & dest, const ValueType& src) const { + + bool success = false; + while(!success) { + ValueType dest_old = dest; + ValueType dest_new = dest_old * src; + dest_new = Kokkos::atomic_compare_exchange(&dest,dest_old,dest_new); + success = ( (dest_new - dest_old)/dest_old <= 1e-15 ); + } + } + + KOKKOS_INLINE_FUNCTION + void join(ValueType& dest, const ValueType& src) const { + atomic_prod(dest, src); + } + + KOKKOS_INLINE_FUNCTION + void join(volatile ValueType& dest, const volatile ValueType& src) const { + atomic_prod(dest, src); + } + + KOKKOS_FORCEINLINE_FUNCTION void update(ValueType const& rhs) { + this->join( this->reference(), rhs ); + } + KOKKOS_FORCEINLINE_FUNCTION void reset() { + this->init( this->reference() ); + } + +}; + +/* ScatterValue is the object returned by the access operator() of ScatterAccess, + This class inherits from the Min<> reducer and it wraps join(dest, src) with convenient update(rhs). + Note the addition of update(ValueType const& rhs) and reset() are so that all reducers can have a common update function + See ReduceDuplicates and ResetDuplicates ) */ +template +struct ScatterValue : + Min { + public: + KOKKOS_FORCEINLINE_FUNCTION ScatterValue(ValueType& value_in) : + Min(value_in) + {} + KOKKOS_FORCEINLINE_FUNCTION ScatterValue(ScatterValue&& other) : + Min(other.reference()) + {} + KOKKOS_FORCEINLINE_FUNCTION void update(ValueType const& rhs) { + this->join( this->reference(), rhs ); + } + KOKKOS_FORCEINLINE_FUNCTION void reset() { + this->init( this->reference() ); + } +}; + +/* ScatterValue is the object returned by the access operator() + * of ScatterAccess, similar to that returned by an Atomic View, it wraps and atomic_min with the update(rhs) + function. atomic_min uses the atomic_compare_exchange. This version also has the reset() function */ +template +struct ScatterValue : + Min { + public: + KOKKOS_FORCEINLINE_FUNCTION ScatterValue(ValueType& value_in) : + Min(value_in) + {} + + KOKKOS_FORCEINLINE_FUNCTION + void atomic_min(ValueType & dest, const ValueType& src) const { + + bool success = false; + while(!success) { + ValueType dest_old = dest; + ValueType dest_new = ( dest_old > src ) ? src : dest_old; + dest_new = Kokkos::atomic_compare_exchange(&dest,dest_old,dest_new); + success = ( (dest_new - dest_old)/dest_old <= 1e-15 ); + } + } + + KOKKOS_INLINE_FUNCTION + void join(ValueType& dest, const ValueType& src) const { + atomic_min(dest, src); + } + + KOKKOS_INLINE_FUNCTION + void join(volatile ValueType& dest, const volatile ValueType& src) const { + atomic_min(dest, src); + } + + KOKKOS_FORCEINLINE_FUNCTION void update(ValueType const& rhs) { + this->join( this->reference(), rhs ); } - private: - ValueType& value; + KOKKOS_FORCEINLINE_FUNCTION void reset() { + this->init( this->reference() ); + } + +}; + +/* ScatterValue is the object returned by the access operataor() of ScatterAccess, + This class inherits from the Max<> reducer and it wraps join(dest, src) with convenient update(rhs). + Note the addition of update(ValueType const& rhs) and reset() are so that all reducers can have a common update function + See ReduceDuplicates and ResetDuplicates ) */ +template +struct ScatterValue : + Max { + public: + KOKKOS_FORCEINLINE_FUNCTION ScatterValue(ValueType& value_in) : + Max(value_in) + {} + KOKKOS_FORCEINLINE_FUNCTION ScatterValue(ScatterValue&& other) : + Max(other.reference()) + {} + KOKKOS_FORCEINLINE_FUNCTION void update(ValueType const& rhs) { + this->join( this->reference(), rhs ); + } + KOKKOS_FORCEINLINE_FUNCTION void reset() { + this->init( this->reference() ); + } +}; + +/* ScatterValue is the object returned by the access operator() + * of ScatterAccess, similar to that returned by an Atomic View, it wraps and atomic_max with the update(rhs) + function. atomic_max uses the atomic_compare_exchange. This version also has the reset() function */ +template +struct ScatterValue : + Max { + public: + KOKKOS_FORCEINLINE_FUNCTION ScatterValue(ValueType& value_in) : + Max(value_in) + {} + + KOKKOS_FORCEINLINE_FUNCTION + void atomic_max(ValueType & dest, const ValueType& src) const { + + bool success = false; + while(!success) { + ValueType dest_old = dest; + ValueType dest_new = ( dest_old < src ) ? src : dest_old; + dest_new = Kokkos::atomic_compare_exchange(&dest,dest_old,dest_new); + success = ( (dest_new - dest_old)/dest_old <= 1e-15 ); + } + } + + KOKKOS_INLINE_FUNCTION + void join(ValueType& dest, const ValueType& src) const { + atomic_max(dest, src); + } + + KOKKOS_INLINE_FUNCTION + void join(volatile ValueType& dest, const volatile ValueType& src) const { + atomic_max(dest, src); + } + + KOKKOS_FORCEINLINE_FUNCTION void update(ValueType const& rhs) { + this->join( this->reference(), rhs ); + } + KOKKOS_FORCEINLINE_FUNCTION void reset() { + this->init( this->reference() ); + } + }; /* DuplicatedDataType, given a View DataType, will create a new DataType @@ -226,6 +486,18 @@ struct DuplicatedDataType { typedef typename DuplicatedDataType::value_type* value_type; }; +/* Insert integer argument pack into array */ + +template +void args_to_array(size_t* array, int pos, T dim0) { + array[pos] = dim0; +} +template +void args_to_array(size_t* array, int pos, T dim0, Dims ... dims) { + array[pos] = dim0; + args_to_array(array,pos+1,dims...); +} + /* Slice is just responsible for stuffing the correct number of Kokkos::ALL arguments on the correct side of the index in a call to subview() to get a subview where the index specified is the largest-stride one. */ @@ -304,21 +576,26 @@ struct ReduceDuplicatesBase { } }; -template -struct ReduceDuplicates : - public ReduceDuplicatesBase +/* ReduceDuplicates -- Perform reduction on destination array using strided source + * Use ScatterValue<> specific to operation to wrap destination array so that + * the reduction operation can be accessed via the update(rhs) function */ +template +struct ReduceDuplicates : + public ReduceDuplicatesBase { - typedef ReduceDuplicatesBase Base; + typedef ReduceDuplicatesBase Base; ReduceDuplicates(ValueType const* src_in, ValueType* dst_in, size_t stride_in, size_t start_in, size_t n_in, std::string const& name): Base(src_in, dst_in, stride_in, start_in, n_in, name) {} KOKKOS_FORCEINLINE_FUNCTION void operator()(size_t i) const { for (size_t j = Base::start; j < Base::n; ++j) { - Base::dst[i] += Base::src[i + Base::stride * j]; + ScatterValue sv(Base::dst[i]); + sv.update( Base::src[i + Base::stride * j] ); } } }; + template struct ResetDuplicates; @@ -347,19 +624,24 @@ struct ResetDuplicatesBase { } }; -template -struct ResetDuplicates : - public ResetDuplicatesBase +/* ResetDuplicates -- Perform reset on destination array + * Use ScatterValue<> specific to operation to wrap destination array so that + * the reset operation can be accessed via the reset() function */ +template +struct ResetDuplicates : + public ResetDuplicatesBase { - typedef ResetDuplicatesBase Base; + typedef ResetDuplicatesBase Base; ResetDuplicates(ValueType* data_in, size_t size_in, std::string const& name): Base(data_in, size_in, name) {} KOKKOS_FORCEINLINE_FUNCTION void operator()(size_t i) const { - Base::data[i] = Kokkos::reduction_identity::sum(); + ScatterValue sv(Base::data[i]); + sv.reset(); } }; + }}} // Kokkos::Impl::Experimental namespace Kokkos { @@ -519,12 +801,22 @@ public: typedef Kokkos::Impl::Experimental::ScatterValue< original_value_type, Op, override_contribution> value_type; + KOKKOS_INLINE_FUNCTION + ScatterAccess() : + view(view_type()) { + } + KOKKOS_INLINE_FUNCTION ScatterAccess(view_type const& view_in) : view(view_in) { } + KOKKOS_INLINE_FUNCTION + ~ScatterAccess() + { + } + template KOKKOS_FORCEINLINE_FUNCTION value_type operator()(Args ... args) const { @@ -608,7 +900,7 @@ public: } template - inline + KOKKOS_FORCEINLINE_FUNCTION ScatterAccess access() const { return ScatterAccess{*this}; @@ -729,14 +1021,14 @@ public: : unique_token() { size_t arg_N[8] = { - original_view.extent(0), - original_view.extent(1), - original_view.extent(2), - original_view.extent(3), - original_view.extent(4), - original_view.extent(5), - original_view.extent(6), - 0 + original_view.rank>0?original_view.extent(0):KOKKOS_IMPL_CTOR_DEFAULT_ARG, + original_view.rank>1?original_view.extent(1):KOKKOS_IMPL_CTOR_DEFAULT_ARG, + original_view.rank>2?original_view.extent(2):KOKKOS_IMPL_CTOR_DEFAULT_ARG, + original_view.rank>3?original_view.extent(3):KOKKOS_IMPL_CTOR_DEFAULT_ARG, + original_view.rank>4?original_view.extent(4):KOKKOS_IMPL_CTOR_DEFAULT_ARG, + original_view.rank>5?original_view.extent(5):KOKKOS_IMPL_CTOR_DEFAULT_ARG, + original_view.rank>6?original_view.extent(6):KOKKOS_IMPL_CTOR_DEFAULT_ARG, + KOKKOS_IMPL_CTOR_DEFAULT_ARG }; arg_N[internal_view_type::rank - 1] = unique_token.size(); internal_view = internal_view_type( @@ -748,14 +1040,28 @@ public: } template - ScatterView(std::string const& name, Dims ... dims) - : internal_view(Kokkos::ViewAllocateWithoutInitializing(name), dims ..., unique_token.size()) - { + ScatterView(std::string const& name, Dims ... dims) { + original_view_type original_view; + size_t arg_N[8] = { + original_view.rank>0?original_view.static_extent(0):KOKKOS_IMPL_CTOR_DEFAULT_ARG, + original_view.rank>1?original_view.static_extent(1):KOKKOS_IMPL_CTOR_DEFAULT_ARG, + original_view.rank>2?original_view.static_extent(2):KOKKOS_IMPL_CTOR_DEFAULT_ARG, + original_view.rank>3?original_view.static_extent(3):KOKKOS_IMPL_CTOR_DEFAULT_ARG, + original_view.rank>4?original_view.static_extent(4):KOKKOS_IMPL_CTOR_DEFAULT_ARG, + original_view.rank>5?original_view.static_extent(5):KOKKOS_IMPL_CTOR_DEFAULT_ARG, + original_view.rank>6?original_view.static_extent(6):KOKKOS_IMPL_CTOR_DEFAULT_ARG, + KOKKOS_IMPL_CTOR_DEFAULT_ARG + }; + Kokkos::Impl::Experimental::args_to_array(arg_N,0,dims ...); + arg_N[internal_view_type::rank - 1] = unique_token.size(); + internal_view = internal_view_type(Kokkos::ViewAllocateWithoutInitializing(name), + arg_N[0], arg_N[1], arg_N[2], arg_N[3], + arg_N[4], arg_N[5], arg_N[6], arg_N[7]); reset(); } template - inline + KOKKOS_FORCEINLINE_FUNCTION ScatterAccess access() const { return ScatterAccess{*this}; @@ -770,9 +1076,13 @@ public: } template - void contribute_into(View const& dest) const + void contribute_into(View const& dest) const { - typedef View dest_type; + typedef View dest_type; + static_assert(std::is_same< + typename dest_type::value_type, + typename original_view_type::non_const_value_type>::value, + "ScatterView deep_copy destination has wrong value_type"); static_assert(std::is_same< typename dest_type::array_layout, Kokkos::LayoutLeft>::value, @@ -891,12 +1201,14 @@ public: typedef Kokkos::Impl::Experimental::ScatterValue< original_value_type, Op, override_contribution> value_type; - inline ScatterAccess(view_type const& view_in) + KOKKOS_FORCEINLINE_FUNCTION + ScatterAccess(view_type const& view_in) : view(view_in) , thread_id(view_in.unique_token.acquire()) { } - inline ~ScatterAccess() { + KOKKOS_FORCEINLINE_FUNCTION + ~ScatterAccess() { if (thread_id != ~thread_id_type(0)) view.unique_token.release(thread_id); } @@ -926,8 +1238,9 @@ private: public: // do need to allow moves though, for the common // auto b = a.access(); - // that assignments turns into a move constructor call - inline ScatterAccess(ScatterAccess&& other) + // that assignments turns into a move constructor call + KOKKOS_FORCEINLINE_FUNCTION + ScatterAccess(ScatterAccess&& other) : view(other.view) , thread_id(other.thread_id) { diff --git a/lib/kokkos/containers/src/Kokkos_UnorderedMap.hpp b/lib/kokkos/containers/src/Kokkos_UnorderedMap.hpp index 64601e6b5989678f6dcf24ef704f9e0ca9a6452a..aed723288f9fa9616b8f93bb377a091d0aa214de 100644 --- a/lib/kokkos/containers/src/Kokkos_UnorderedMap.hpp +++ b/lib/kokkos/containers/src/Kokkos_UnorderedMap.hpp @@ -437,9 +437,9 @@ public: { bool result = !erasable(); if (is_insertable_map && result) { - execution_space::fence(); + execution_space().fence(); set_flag(erasable_idx); - execution_space::fence(); + execution_space().fence(); } return result; } @@ -448,10 +448,10 @@ public: { bool result = erasable(); if (is_insertable_map && result) { - execution_space::fence(); + execution_space().fence(); Impl::UnorderedMapErase f(*this); f.apply(); - execution_space::fence(); + execution_space().fence(); reset_flag(erasable_idx); } return result; diff --git a/lib/kokkos/containers/src/Kokkos_Vector.hpp b/lib/kokkos/containers/src/Kokkos_Vector.hpp index 76c515941e8d0a04bb2491bceec5caf14de56ec3..9b151d9505a29a38eaaba2dc6698dc992db97101 100644 --- a/lib/kokkos/containers/src/Kokkos_Vector.hpp +++ b/lib/kokkos/containers/src/Kokkos_Vector.hpp @@ -121,12 +121,12 @@ public: if( DV::template need_sync() ) { set_functor_host f(DV::h_view,val); parallel_for(n,f); - DV::t_host::execution_space::fence(); + typename DV::t_host::execution_space().fence(); DV::template modify(); } else { set_functor f(DV::d_view,val); parallel_for(n,f); - DV::t_dev::execution_space::fence(); + typename DV::t_dev::execution_space().fence(); DV::template modify(); } } diff --git a/lib/kokkos/containers/unit_tests/CMakeLists.txt b/lib/kokkos/containers/unit_tests/CMakeLists.txt index 0f94afec8c2aba5cee8a69bd8fcd0b7d661fd6ef..8564bd9ddd652af73d834dd784fd3598b9801f56 100644 --- a/lib/kokkos/containers/unit_tests/CMakeLists.txt +++ b/lib/kokkos/containers/unit_tests/CMakeLists.txt @@ -86,6 +86,31 @@ TRIBITS_ADD_EXECUTABLE_AND_TEST( ) ENDIF() +IF(Kokkos_ENABLE_HPX) +TRIBITS_ADD_EXECUTABLE_AND_TEST( + UnitTest_HPX + SOURCES + UnitTestMain.cpp + hpx/TestHPX_BitSet.cpp + hpx/TestHPX_DualView.cpp + hpx/TestHPX_DynamicView.cpp + hpx/TestHPX_DynRankViewAPI_generic.cpp + hpx/TestHPX_DynRankViewAPI_rank12345.cpp + hpx/TestHPX_DynRankViewAPI_rank67.cpp + hpx/TestHPX_ErrorReporter.cpp + hpx/TestHPX_OffsetView.cpp + hpx/TestHPX_ScatterView.cpp + hpx/TestHPX_StaticCrsGraph.cpp + hpx/TestHPX_UnorderedMap.cpp + hpx/TestHPX_Vector.cpp + hpx/TestHPX_ViewCtorPropEmbeddedDim.cpp + COMM serial mpi + NUM_MPI_PROCS 1 + FAIL_REGULAR_EXPRESSION " FAILED " + TESTONLYLIBS kokkos_gtest ${TEST_LINK_TARGETS} + ) +ENDIF() + IF(Kokkos_ENABLE_Cuda) TRIBITS_ADD_EXECUTABLE_AND_TEST( UnitTest_Cuda diff --git a/lib/kokkos/containers/unit_tests/Makefile b/lib/kokkos/containers/unit_tests/Makefile index c0e5d2820cf8a23a42759c522db5f2d70a6aa2a7..a7e0233f8a58790bcd8f845a314703d0f2b6e2f5 100644 --- a/lib/kokkos/containers/unit_tests/Makefile +++ b/lib/kokkos/containers/unit_tests/Makefile @@ -4,6 +4,7 @@ GTEST_PATH = ../../TPL/gtest vpath %.cpp ${KOKKOS_PATH}/containers/unit_tests vpath %.cpp ${KOKKOS_PATH}/containers/unit_tests/openmp +vpath %.cpp ${KOKKOS_PATH}/containers/unit_tests/hpx vpath %.cpp ${KOKKOS_PATH}/containers/unit_tests/serial vpath %.cpp ${KOKKOS_PATH}/containers/unit_tests/threads vpath %.cpp ${KOKKOS_PATH}/containers/unit_tests/rocm @@ -106,6 +107,25 @@ ifeq ($(KOKKOS_INTERNAL_USE_OPENMP), 1) TEST_TARGETS += test-openmp endif +ifeq ($(KOKKOS_INTERNAL_USE_HPX), 1) + OBJ_HPX = UnitTestMain.o gtest-all.o + OBJ_HPX += TestHPX_BitSet.o + OBJ_HPX += TestHPX_DualView.o + OBJ_HPX += TestHPX_DynamicView.o + OBJ_HPX += TestHPX_DynRankViewAPI_generic.o + OBJ_HPX += TestHPX_DynRankViewAPI_rank12345.o + OBJ_HPX += TestHPX_DynRankViewAPI_rank67.o + OBJ_HPX += TestHPX_ErrorReporter.o + OBJ_HPX += TestHPX_OffsetView.o + OBJ_HPX += TestHPX_ScatterView.o + OBJ_HPX += TestHPX_StaticCrsGraph.o + OBJ_HPX += TestHPX_UnorderedMap.o + OBJ_HPX += TestHPX_Vector.o + OBJ_HPX += TestHPX_ViewCtorPropEmbeddedDim.o + TARGETS += KokkosContainers_UnitTest_HPX + TEST_TARGETS += test-hpx +endif + ifeq ($(KOKKOS_INTERNAL_USE_SERIAL), 1) OBJ_SERIAL = UnitTestMain.o gtest-all.o OBJ_SERIAL += TestSerial_BitSet.o @@ -137,6 +157,9 @@ KokkosContainers_UnitTest_Threads: $(OBJ_THREADS) $(KOKKOS_LINK_DEPENDS) KokkosContainers_UnitTest_OpenMP: $(OBJ_OPENMP) $(KOKKOS_LINK_DEPENDS) $(LINK) $(EXTRA_PATH) $(OBJ_OPENMP) $(KOKKOS_LIBS) $(LIB) $(KOKKOS_LDFLAGS) $(LDFLAGS) -o KokkosContainers_UnitTest_OpenMP +KokkosContainers_UnitTest_HPX: $(OBJ_HPX) $(KOKKOS_LINK_DEPENDS) + $(LINK) $(EXTRA_PATH) $(OBJ_HPX) $(KOKKOS_LIBS) $(LIB) $(KOKKOS_LDFLAGS) $(LDFLAGS) -o KokkosContainers_UnitTest_HPX + KokkosContainers_UnitTest_Serial: $(OBJ_SERIAL) $(KOKKOS_LINK_DEPENDS) $(LINK) $(EXTRA_PATH) $(OBJ_SERIAL) $(KOKKOS_LIBS) $(LIB) $(KOKKOS_LDFLAGS) $(LDFLAGS) -o KokkosContainers_UnitTest_Serial @@ -152,6 +175,9 @@ test-threads: KokkosContainers_UnitTest_Threads test-openmp: KokkosContainers_UnitTest_OpenMP ./KokkosContainers_UnitTest_OpenMP +test-hpx: KokkosContainers_UnitTest_HPX + ./KokkosContainers_UnitTest_HPX + test-serial: KokkosContainers_UnitTest_Serial ./KokkosContainers_UnitTest_Serial diff --git a/lib/kokkos/containers/unit_tests/TestBitset.hpp b/lib/kokkos/containers/unit_tests/TestBitset.hpp index 6200124644e2121d00268320fcd79956e6eea7e1..371c0288b1a2840bd4270f0fdea9d70da66fc82c 100644 --- a/lib/kokkos/containers/unit_tests/TestBitset.hpp +++ b/lib/kokkos/containers/unit_tests/TestBitset.hpp @@ -66,7 +66,7 @@ struct TestBitset unsigned testit(unsigned collisions) { - execution_space::fence(); + execution_space().fence(); unsigned count = 0; Kokkos::parallel_reduce( m_bitset.size()*collisions, *this, count); @@ -114,7 +114,7 @@ struct TestBitsetTest unsigned testit() { - execution_space::fence(); + execution_space().fence(); unsigned count = 0; Kokkos::parallel_reduce( m_bitset.size(), *this, count); @@ -151,7 +151,7 @@ struct TestBitsetAny unsigned testit() { - execution_space::fence(); + execution_space().fence(); unsigned count = 0; Kokkos::parallel_reduce( m_bitset.size(), *this, count); diff --git a/lib/kokkos/containers/unit_tests/TestDynViewAPI.hpp b/lib/kokkos/containers/unit_tests/TestDynViewAPI.hpp index 6684a55452934a0d460279f34513bd1b20211ed5..13e56c9f8d7a47f17c9f75ab5076bd039fc091bd 100644 --- a/lib/kokkos/containers/unit_tests/TestDynViewAPI.hpp +++ b/lib/kokkos/containers/unit_tests/TestDynViewAPI.hpp @@ -1276,6 +1276,7 @@ public: Kokkos::deep_copy( dx , hx ); Kokkos::deep_copy( dy , dx ); Kokkos::deep_copy( hy , dy ); + Kokkos::fence(); for ( size_t ip = 0 ; ip < N0 ; ++ip ) { for ( size_t i1 = 0 ; i1 < N1 ; ++i1 ) { @@ -1286,6 +1287,7 @@ public: Kokkos::deep_copy( dx , T(0) ); Kokkos::deep_copy( hx , dx ); + Kokkos::fence(); for ( size_t ip = 0 ; ip < N0 ; ++ip ) { for ( size_t i1 = 0 ; i1 < N1 ; ++i1 ) { diff --git a/lib/kokkos/containers/unit_tests/TestErrorReporter.hpp b/lib/kokkos/containers/unit_tests/TestErrorReporter.hpp index ecb7542232c917202dfa0006a52ec4f29499c014..7e48089b432f5133ab8961ac2a2ed9b7ddc38317 100644 --- a/lib/kokkos/containers/unit_tests/TestErrorReporter.hpp +++ b/lib/kokkos/containers/unit_tests/TestErrorReporter.hpp @@ -162,6 +162,7 @@ struct ErrorReporterDriver : public ErrorReporterDriverBase void execute(int reporter_capacity, int test_size) { Kokkos::parallel_for(Kokkos::RangePolicy(0,test_size), *this); + Kokkos::fence(); driver_base::check_expectations(reporter_capacity, test_size); } @@ -194,6 +195,7 @@ struct ErrorReporterDriverUseLambda : public ErrorReporterDriverBase driver_base::m_errorReporter.add_report(work_idx, report); } }); + Kokkos::fence(); driver_base::check_expectations(reporter_capacity, test_size); } diff --git a/lib/kokkos/containers/unit_tests/TestScatterView.hpp b/lib/kokkos/containers/unit_tests/TestScatterView.hpp index d402a91b9f6dbc05cdcc8a8b0d79dc48b802b329..a9d97b32f39f1e150dea8fa2d1784de9b1660e2f 100644 --- a/lib/kokkos/containers/unit_tests/TestScatterView.hpp +++ b/lib/kokkos/containers/unit_tests/TestScatterView.hpp @@ -48,79 +48,387 @@ namespace Test { +template +struct test_scatter_view_impl_cls; + template -void test_scatter_view_config(int n) +struct test_scatter_view_impl_cls { - Kokkos::View original_view("original_view", n); - { - auto scatter_view = Kokkos::Experimental::create_scatter_view - < Kokkos::Experimental::ScatterSum - , duplication - , contribution - > (original_view); -#if defined( KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA ) - auto policy = Kokkos::RangePolicy(0, n); - auto f = KOKKOS_LAMBDA(int i) { +public: + + typedef Kokkos::Experimental::ScatterView + < double*[3] + , Layout + , ExecSpace + , Kokkos::Experimental::ScatterSum + , duplication + , contribution + > scatter_view_type; + + typedef Kokkos::View orig_view_type; + + + scatter_view_type scatter_view; + int scatterSize; + + test_scatter_view_impl_cls(const scatter_view_type& view){ + scatter_view = view; + scatterSize = 0; + } + + void initialize(orig_view_type orig) { + auto host_view = Kokkos::create_mirror_view_and_copy(Kokkos::HostSpace(), orig); + Kokkos::fence(); + for (typename decltype(host_view)::size_type i = 0; i < host_view.extent(0); ++i) { + host_view(i, 0) = 0.0; + host_view(i, 1) = 0.0; + host_view(i, 2) = 0.0; + } + Kokkos::fence(); + Kokkos::deep_copy(orig, host_view); + } + + void run_parallel(int n) { + scatterSize = n; + auto policy = Kokkos::RangePolicy(0, n); + Kokkos::parallel_for(policy, *this, "scatter_view_test: Sum"); + } + + KOKKOS_INLINE_FUNCTION + void operator()(int i) const { auto scatter_access = scatter_view.access(); auto scatter_access_atomic = scatter_view.template access(); for (int j = 0; j < 10; ++j) { - auto k = (i + j) % n; + auto k = (i + j) % scatterSize; scatter_access(k, 0) += 4.2; scatter_access_atomic(k, 1) += 2.0; scatter_access(k, 2) += 1.0; } - }; - Kokkos::parallel_for(policy, f, "scatter_view_test"); -#endif - Kokkos::Experimental::contribute(original_view, scatter_view); - scatter_view.reset_except(original_view); -#if defined( KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA ) - Kokkos::parallel_for(policy, f, "scatter_view_test"); -#endif - Kokkos::Experimental::contribute(original_view, scatter_view); - } -#if defined( KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA ) - Kokkos::fence(); - auto host_view = Kokkos::create_mirror_view_and_copy(Kokkos::HostSpace(), original_view); - Kokkos::fence(); - for (typename decltype(host_view)::size_type i = 0; i < host_view.extent(0); ++i) { - auto val0 = host_view(i, 0); - auto val1 = host_view(i, 1); - auto val2 = host_view(i, 2); - EXPECT_TRUE(std::fabs((val0 - 84.0) / 84.0) < 1e-15); - EXPECT_TRUE(std::fabs((val1 - 40.0) / 40.0) < 1e-15); - EXPECT_TRUE(std::fabs((val2 - 20.0) / 20.0) < 1e-15); - } -#endif - { - Kokkos::Experimental::ScatterView - < double*[3] - , Layout - , ExecSpace - , Kokkos::Experimental::ScatterSum - , duplication - , contribution - > - persistent_view("persistent", n); - auto result_view = persistent_view.subview(); - contribute(result_view, persistent_view); - } -} + } + + void validateResults(orig_view_type orig) { + auto host_view = Kokkos::create_mirror_view_and_copy(Kokkos::HostSpace(), orig); + Kokkos::fence(); + for (typename decltype(host_view)::size_type i = 0; i < host_view.extent(0); ++i) { + auto val0 = host_view(i, 0); + auto val1 = host_view(i, 1); + auto val2 = host_view(i, 2); + EXPECT_TRUE(std::fabs((val0 - 84.0) / 84.0) < 1e-14); + EXPECT_TRUE(std::fabs((val1 - 40.0) / 40.0) < 1e-14); + EXPECT_TRUE(std::fabs((val2 - 20.0) / 20.0) < 1e-14); + } + } +}; + + +template +struct test_scatter_view_impl_cls +{ +public: + + typedef Kokkos::Experimental::ScatterView + < double*[3] + , Layout + , ExecSpace + , Kokkos::Experimental::ScatterProd + , duplication + , contribution + > scatter_view_type; + + typedef Kokkos::View orig_view_type; + + + scatter_view_type scatter_view; + int scatterSize; + + test_scatter_view_impl_cls(const scatter_view_type& view){ + scatter_view = view; + scatterSize = 0; + } + + void initialize(orig_view_type orig) { + auto host_view = Kokkos::create_mirror_view_and_copy(Kokkos::HostSpace(), orig); + Kokkos::fence(); + for (typename decltype(host_view)::size_type i = 0; i < host_view.extent(0); ++i) { + host_view(i, 0) = 1.0; + host_view(i, 1) = 1.0; + host_view(i, 2) = 1.0; + } + Kokkos::fence(); + Kokkos::deep_copy(orig, host_view); + } + + void run_parallel(int n) { + scatterSize = n; + auto policy = Kokkos::RangePolicy(0, n); + Kokkos::parallel_for(policy, *this, "scatter_view_test: Prod"); + } + + KOKKOS_INLINE_FUNCTION + void operator()(int i) const { + auto scatter_access = scatter_view.access(); + auto scatter_access_atomic = scatter_view.template access(); + for (int j = 0; j < 4; ++j) { + auto k = (i + j) % scatterSize; + scatter_access(k, 0) *= 4.0; + scatter_access_atomic(k, 1) *= 2.0; + scatter_access(k, 2) *= 1.0; + } + } + + void validateResults(orig_view_type orig) { + auto host_view = Kokkos::create_mirror_view_and_copy(Kokkos::HostSpace(), orig); + Kokkos::fence(); + for (typename decltype(host_view)::size_type i = 0; i < host_view.extent(0); ++i) { + auto val0 = host_view(i, 0); + auto val1 = host_view(i, 1); + auto val2 = host_view(i, 2); + EXPECT_TRUE(std::fabs((val0 - 65536.0) / 65536.0) < 1e-14); + EXPECT_TRUE(std::fabs((val1 - 256.0) / 256.0) < 1e-14); + EXPECT_TRUE(std::fabs((val2 - 1.0) / 1.0) < 1e-14); + } + } +}; + + +template +struct test_scatter_view_impl_cls +{ +public: + + typedef Kokkos::Experimental::ScatterView + < double*[3] + , Layout + , ExecSpace + , Kokkos::Experimental::ScatterMin + , duplication + , contribution + > scatter_view_type; + + typedef Kokkos::View orig_view_type; + + + scatter_view_type scatter_view; + int scatterSize; + + test_scatter_view_impl_cls(const scatter_view_type& view){ + scatter_view = view; + scatterSize = 0; + } + + void initialize(orig_view_type orig) { + auto host_view = Kokkos::create_mirror_view_and_copy(Kokkos::HostSpace(), orig); + Kokkos::fence(); + for (typename decltype(host_view)::size_type i = 0; i < host_view.extent(0); ++i) { + host_view(i, 0) = 999999.0; + host_view(i, 1) = 999999.0; + host_view(i, 2) = 999999.0; + } + Kokkos::fence(); + Kokkos::deep_copy(orig, host_view); + } -template + void run_parallel(int n) { + scatterSize = n; + auto policy = Kokkos::RangePolicy(0, n); + Kokkos::parallel_for(policy, *this, "scatter_view_test: Prod"); + } + + KOKKOS_INLINE_FUNCTION + void operator()(int i) const { + auto scatter_access = scatter_view.access(); + auto scatter_access_atomic = scatter_view.template access(); + for (int j = 0; j < 4; ++j) { + auto k = (i + j) % scatterSize; + scatter_access(k, 0).update((double)(j+1)*4); + scatter_access_atomic(k, 1).update((double)(j+1)*2.0); + scatter_access(k, 2).update((double)(j+1)*1.0); + } + } + + void validateResults(orig_view_type orig) { + auto host_view = Kokkos::create_mirror_view_and_copy(Kokkos::HostSpace(), orig); + Kokkos::fence(); + for (typename decltype(host_view)::size_type i = 0; i < host_view.extent(0); ++i) { + auto val0 = host_view(i, 0); + auto val1 = host_view(i, 1); + auto val2 = host_view(i, 2); + EXPECT_TRUE(std::fabs((val0 - 4.0) / 4.0) < 1e-14); + EXPECT_TRUE(std::fabs((val1 - 2.0) / 2.0) < 1e-14); + EXPECT_TRUE(std::fabs((val2 - 1.0) / 1.0) < 1e-14); + } + } +}; + + +template +struct test_scatter_view_impl_cls +{ +public: + + typedef Kokkos::Experimental::ScatterView + < double*[3] + , Layout + , ExecSpace + , Kokkos::Experimental::ScatterMax + , duplication + , contribution + > scatter_view_type; + + typedef Kokkos::View orig_view_type; + + + scatter_view_type scatter_view; + int scatterSize; + + test_scatter_view_impl_cls(const scatter_view_type& view){ + scatter_view = view; + scatterSize = 0; + } + + void initialize(orig_view_type orig) { + auto host_view = Kokkos::create_mirror_view_and_copy(Kokkos::HostSpace(), orig); + Kokkos::fence(); + for (typename decltype(host_view)::size_type i = 0; i < host_view.extent(0); ++i) { + host_view(i, 0) = 0.0; + host_view(i, 1) = 0.0; + host_view(i, 2) = 0.0; + } + Kokkos::fence(); + Kokkos::deep_copy(orig, host_view); + } + + void run_parallel(int n) { + scatterSize = n; + auto policy = Kokkos::RangePolicy(0, n); + Kokkos::parallel_for(policy, *this, "scatter_view_test: Prod"); + } + + KOKKOS_INLINE_FUNCTION + void operator()(int i) const { + auto scatter_access = scatter_view.access(); + auto scatter_access_atomic = scatter_view.template access(); + for (int j = 0; j < 4; ++j) { + auto k = (i + j) % scatterSize; + scatter_access(k, 0).update((double)(j+1)*4); + scatter_access_atomic(k, 1).update((double)(j+1)*2.0); + scatter_access(k, 2).update((double)(j+1)*1.0); + } + } + + void validateResults(orig_view_type orig) { + auto host_view = Kokkos::create_mirror_view_and_copy(Kokkos::HostSpace(), orig); + Kokkos::fence(); + for (typename decltype(host_view)::size_type i = 0; i < host_view.extent(0); ++i) { + auto val0 = host_view(i, 0); + auto val1 = host_view(i, 1); + auto val2 = host_view(i, 2); + EXPECT_TRUE(std::fabs((val0 - 16.0) / 16.0) < 1e-14); + EXPECT_TRUE(std::fabs((val1 - 8.0) / 8.0) < 1e-14); + EXPECT_TRUE(std::fabs((val2 - 4.0) / 4.0) < 1e-14); + } + } +}; + + + +template +struct test_scatter_view_config +{ + public: + typedef typename test_scatter_view_impl_cls::scatter_view_type scatter_view_def; + typedef typename test_scatter_view_impl_cls::orig_view_type orig_view_def; + + test_scatter_view_config() { + } + + void run_test(int n) + { + //Test creation via create_scatter_view + { + orig_view_def original_view("original_view", n); + scatter_view_def scatter_view = Kokkos::Experimental::create_scatter_view + < op + , duplication + , contribution + > (original_view); + + test_scatter_view_impl_cls scatter_view_test_impl(scatter_view); + scatter_view_test_impl.initialize(original_view); + scatter_view_test_impl.run_parallel(n); + + Kokkos::Experimental::contribute(original_view, scatter_view); + scatter_view.reset_except(original_view); + + scatter_view_test_impl.run_parallel(n); + + Kokkos::Experimental::contribute(original_view, scatter_view); + Kokkos::fence(); + + scatter_view_test_impl.validateResults(original_view); + + { + scatter_view_def persistent_view("persistent", n); + auto result_view = persistent_view.subview(); + contribute(result_view, persistent_view); + Kokkos::fence(); + } + } + //Test creation via constructor + { + orig_view_def original_view("original_view", n); + scatter_view_def scatter_view(original_view); + + test_scatter_view_impl_cls scatter_view_test_impl(scatter_view); + scatter_view_test_impl.initialize(original_view); + scatter_view_test_impl.run_parallel(n); + + Kokkos::Experimental::contribute(original_view, scatter_view); + scatter_view.reset_except(original_view); + + scatter_view_test_impl.run_parallel(n); + + Kokkos::Experimental::contribute(original_view, scatter_view); + Kokkos::fence(); + + scatter_view_test_impl.validateResults(original_view); + + { + scatter_view_def persistent_view("persistent", n); + auto result_view = persistent_view.subview(); + contribute(result_view, persistent_view); + Kokkos::fence(); + } + } + } + +}; + + +template struct TestDuplicatedScatterView { TestDuplicatedScatterView(int n) { + // ScatterSum test test_scatter_view_config(n); + Kokkos::Experimental::ScatterNonAtomic, + ScatterType> test_sv_right_config; + test_sv_right_config.run_test(n); + test_scatter_view_config test_sv_left_config; + test_sv_left_config.run_test(n); } }; #ifdef KOKKOS_ENABLE_CUDA // disable duplicated instantiation with CUDA until // UniqueToken can support it -template <> -struct TestDuplicatedScatterView { +template +struct TestDuplicatedScatterView { TestDuplicatedScatterView(int) { } }; @@ -129,14 +437,14 @@ struct TestDuplicatedScatterView { #ifdef KOKKOS_ENABLE_ROCM // disable duplicated instantiation with ROCm until // UniqueToken can support it -template <> -struct TestDuplicatedScatterView { +template +struct TestDuplicatedScatterView { TestDuplicatedScatterView(int) { } }; #endif -template +template void test_scatter_view(int n) { // all of these configurations should compile okay, but only some of them are @@ -149,29 +457,47 @@ void test_scatter_view(int n) if (unique_token.size() == 1) { test_scatter_view_config(n); + Kokkos::Experimental::ScatterNonAtomic, + ScatterType> test_sv_config; + test_sv_config.run_test(n); } #ifdef KOKKOS_ENABLE_SERIAL if (!std::is_same::value) { #endif test_scatter_view_config(n); + Kokkos::Experimental::ScatterAtomic, + ScatterType> test_sv_config; + test_sv_config.run_test(n); #ifdef KOKKOS_ENABLE_SERIAL } #endif - - TestDuplicatedScatterView duptest(n); + // with hundreds of threads we were running out of memory. + // limit (n) so that duplication doesn't exceed 8GB + constexpr std::size_t maximum_allowed_total_bytes = 8ull * 1024ull * 1024ull * 1024ull; + std::size_t const maximum_allowed_copy_bytes = maximum_allowed_total_bytes / std::size_t(unique_token.size()); + constexpr std::size_t bytes_per_value = sizeof(double) * 3; + std::size_t const maximum_allowed_copy_values = maximum_allowed_copy_bytes / bytes_per_value; + n = std::min(n, int(maximum_allowed_copy_values)); + TestDuplicatedScatterView duptest(n); } TEST_F( TEST_CATEGORY, scatterview) { #ifndef KOKKOS_ENABLE_ROCM - test_scatter_view(10); + test_scatter_view(10); + test_scatter_view(10); + test_scatter_view(10); + test_scatter_view(10); + // tests were timing out in DEBUG mode, reduce the amount of work #ifdef KOKKOS_ENABLE_DEBUG - test_scatter_view(100000); + int big_n = 100 * 1000; #else - test_scatter_view(10000000); + int big_n = 10 * 1000 * 1000; #endif + test_scatter_view(big_n); + test_scatter_view(big_n); + test_scatter_view(big_n); + test_scatter_view(big_n); #endif } diff --git a/lib/kokkos/containers/unit_tests/TestUnorderedMap.hpp b/lib/kokkos/containers/unit_tests/TestUnorderedMap.hpp index 426db1dbf0c0ec1eef6fe98c982aa4f3ab40ad4f..2d34267df308947f304e930f70e695370940a01b 100644 --- a/lib/kokkos/containers/unit_tests/TestUnorderedMap.hpp +++ b/lib/kokkos/containers/unit_tests/TestUnorderedMap.hpp @@ -69,7 +69,7 @@ struct TestInsert void testit( bool rehash_on_fail = true ) { - execution_space::fence(); + execution_space().fence(); uint32_t failed_count = 0; do { @@ -82,7 +82,7 @@ struct TestInsert } } while (rehash_on_fail && failed_count > 0u); - execution_space::fence(); + execution_space().fence(); } @@ -122,9 +122,9 @@ struct TestInsert void testit() { - execution_space::fence(); + execution_space().fence(); Kokkos::parallel_for(m_num_erase, *this); - execution_space::fence(); + execution_space().fence(); } KOKKOS_INLINE_FUNCTION @@ -161,9 +161,9 @@ struct TestInsert void testit(value_type &errors) { - execution_space::execution_space::fence(); + execution_space().fence(); Kokkos::parallel_reduce(m_map.capacity(), *this, errors); - execution_space::execution_space::fence(); + execution_space().fence(); } KOKKOS_INLINE_FUNCTION @@ -247,7 +247,7 @@ void test_failed_insert( uint32_t num_nodes) map_type map(num_nodes); Impl::TestInsert test_insert(map, 2u*num_nodes, 1u); test_insert.testit(false /*don't rehash on fail*/); - Device::execution_space::fence(); + typename Device::execution_space().fence(); EXPECT_TRUE( map.failed_insert() ); } diff --git a/lib/kokkos/containers/unit_tests/hpx/TestHPX_BitSet.cpp b/lib/kokkos/containers/unit_tests/hpx/TestHPX_BitSet.cpp new file mode 100644 index 0000000000000000000000000000000000000000..cec24e00c7d9d4d6c30a40c6ea19c87734930a05 --- /dev/null +++ b/lib/kokkos/containers/unit_tests/hpx/TestHPX_BitSet.cpp @@ -0,0 +1,47 @@ + +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include +#include + diff --git a/lib/kokkos/containers/unit_tests/hpx/TestHPX_Category.hpp b/lib/kokkos/containers/unit_tests/hpx/TestHPX_Category.hpp new file mode 100644 index 0000000000000000000000000000000000000000..358b42d1aaaef441d40c957c06f4e92e2abbaffb --- /dev/null +++ b/lib/kokkos/containers/unit_tests/hpx/TestHPX_Category.hpp @@ -0,0 +1,65 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#ifndef KOKKOS_TEST_HPX_HPP +#define KOKKOS_TEST_HPX_HPP + +#include + +namespace Test { + +class hpx : public ::testing::Test { +protected: + static void SetUpTestCase() { + } + + static void TearDownTestCase() { + } +}; + +} // namespace Test + +#define TEST_CATEGORY hpx +#define TEST_EXECSPACE Kokkos::Experimental::HPX + +#endif diff --git a/lib/kokkos/containers/unit_tests/hpx/TestHPX_DualView.cpp b/lib/kokkos/containers/unit_tests/hpx/TestHPX_DualView.cpp new file mode 100644 index 0000000000000000000000000000000000000000..80af9dc33ad88b5b20321908cb2728a1d40344be --- /dev/null +++ b/lib/kokkos/containers/unit_tests/hpx/TestHPX_DualView.cpp @@ -0,0 +1,47 @@ + +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include +#include + diff --git a/lib/kokkos/containers/unit_tests/hpx/TestHPX_DynRankViewAPI_generic.cpp b/lib/kokkos/containers/unit_tests/hpx/TestHPX_DynRankViewAPI_generic.cpp new file mode 100644 index 0000000000000000000000000000000000000000..95d49c8acf5d59c0290f63713df0eb402e61a2fb --- /dev/null +++ b/lib/kokkos/containers/unit_tests/hpx/TestHPX_DynRankViewAPI_generic.cpp @@ -0,0 +1,47 @@ + +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include +#include + diff --git a/lib/kokkos/containers/unit_tests/hpx/TestHPX_DynRankViewAPI_rank12345.cpp b/lib/kokkos/containers/unit_tests/hpx/TestHPX_DynRankViewAPI_rank12345.cpp new file mode 100644 index 0000000000000000000000000000000000000000..72e0bc661635425b31a9efa088a5d357b5360cdc --- /dev/null +++ b/lib/kokkos/containers/unit_tests/hpx/TestHPX_DynRankViewAPI_rank12345.cpp @@ -0,0 +1,47 @@ + +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include +#include + diff --git a/lib/kokkos/containers/unit_tests/hpx/TestHPX_DynRankViewAPI_rank67.cpp b/lib/kokkos/containers/unit_tests/hpx/TestHPX_DynRankViewAPI_rank67.cpp new file mode 100644 index 0000000000000000000000000000000000000000..5a104f0de260a09212b7fbafd265d83558c848ea --- /dev/null +++ b/lib/kokkos/containers/unit_tests/hpx/TestHPX_DynRankViewAPI_rank67.cpp @@ -0,0 +1,47 @@ + +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include +#include + diff --git a/lib/kokkos/containers/unit_tests/hpx/TestHPX_DynamicView.cpp b/lib/kokkos/containers/unit_tests/hpx/TestHPX_DynamicView.cpp new file mode 100644 index 0000000000000000000000000000000000000000..718b322684c880cd5cc973752808f2a459fe3167 --- /dev/null +++ b/lib/kokkos/containers/unit_tests/hpx/TestHPX_DynamicView.cpp @@ -0,0 +1,47 @@ + +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include +#include + diff --git a/lib/kokkos/containers/unit_tests/hpx/TestHPX_ErrorReporter.cpp b/lib/kokkos/containers/unit_tests/hpx/TestHPX_ErrorReporter.cpp new file mode 100644 index 0000000000000000000000000000000000000000..ea819ae3438ba18c9ca94c03b0e5b69d17499759 --- /dev/null +++ b/lib/kokkos/containers/unit_tests/hpx/TestHPX_ErrorReporter.cpp @@ -0,0 +1,47 @@ + +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include +#include + diff --git a/lib/kokkos/containers/unit_tests/hpx/TestHPX_OffsetView.cpp b/lib/kokkos/containers/unit_tests/hpx/TestHPX_OffsetView.cpp new file mode 100644 index 0000000000000000000000000000000000000000..4d3684923f2559a3bfa71b12fa506c3a94b21fb2 --- /dev/null +++ b/lib/kokkos/containers/unit_tests/hpx/TestHPX_OffsetView.cpp @@ -0,0 +1,47 @@ + +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include +#include + diff --git a/lib/kokkos/containers/unit_tests/hpx/TestHPX_ScatterView.cpp b/lib/kokkos/containers/unit_tests/hpx/TestHPX_ScatterView.cpp new file mode 100644 index 0000000000000000000000000000000000000000..6a871cc12131275a22db9e11dc4e02346a3911de --- /dev/null +++ b/lib/kokkos/containers/unit_tests/hpx/TestHPX_ScatterView.cpp @@ -0,0 +1,47 @@ + +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include +#include + diff --git a/lib/kokkos/containers/unit_tests/hpx/TestHPX_StaticCrsGraph.cpp b/lib/kokkos/containers/unit_tests/hpx/TestHPX_StaticCrsGraph.cpp new file mode 100644 index 0000000000000000000000000000000000000000..fbb70a762b2d80a5edce941b417e30abbf20709f --- /dev/null +++ b/lib/kokkos/containers/unit_tests/hpx/TestHPX_StaticCrsGraph.cpp @@ -0,0 +1,47 @@ + +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include +#include + diff --git a/lib/kokkos/containers/unit_tests/hpx/TestHPX_UnorderedMap.cpp b/lib/kokkos/containers/unit_tests/hpx/TestHPX_UnorderedMap.cpp new file mode 100644 index 0000000000000000000000000000000000000000..7e7aad309fe38b0d57beb60d9ab53147361fd4d9 --- /dev/null +++ b/lib/kokkos/containers/unit_tests/hpx/TestHPX_UnorderedMap.cpp @@ -0,0 +1,47 @@ + +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include +#include + diff --git a/lib/kokkos/containers/unit_tests/hpx/TestHPX_Vector.cpp b/lib/kokkos/containers/unit_tests/hpx/TestHPX_Vector.cpp new file mode 100644 index 0000000000000000000000000000000000000000..5fb3664197f139928f8e102388493a87dcb72467 --- /dev/null +++ b/lib/kokkos/containers/unit_tests/hpx/TestHPX_Vector.cpp @@ -0,0 +1,47 @@ + +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include +#include + diff --git a/lib/kokkos/containers/unit_tests/hpx/TestHPX_ViewCtorPropEmbeddedDim.cpp b/lib/kokkos/containers/unit_tests/hpx/TestHPX_ViewCtorPropEmbeddedDim.cpp new file mode 100644 index 0000000000000000000000000000000000000000..fb9c263c8300c771061cb00de5341ffcec211a65 --- /dev/null +++ b/lib/kokkos/containers/unit_tests/hpx/TestHPX_ViewCtorPropEmbeddedDim.cpp @@ -0,0 +1,47 @@ + +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include +#include + diff --git a/lib/kokkos/core/cmake/Dependencies.cmake b/lib/kokkos/core/cmake/Dependencies.cmake index 8d9872725e59655f256a9e62bf3f706a79e80e59..9ad7660bdf675f00758ddbaf7ef5a0555946d5cc 100644 --- a/lib/kokkos/core/cmake/Dependencies.cmake +++ b/lib/kokkos/core/cmake/Dependencies.cmake @@ -1,5 +1,5 @@ TRIBITS_PACKAGE_DEFINE_DEPENDENCIES( - LIB_OPTIONAL_TPLS Pthread CUDA HWLOC QTHREADS DLlib + LIB_OPTIONAL_TPLS Pthread CUDA HWLOC QTHREADS DLlib HPX TEST_OPTIONAL_TPLS CUSPARSE ) diff --git a/lib/kokkos/core/perf_test/CMakeLists.txt b/lib/kokkos/core/perf_test/CMakeLists.txt index d9c0f8941381abc92f7052dcf8dee94f94290492..d92462a357cba28dc3a0ba5cb4f8e193e5b5348b 100644 --- a/lib/kokkos/core/perf_test/CMakeLists.txt +++ b/lib/kokkos/core/perf_test/CMakeLists.txt @@ -47,6 +47,7 @@ TRIBITS_ADD_EXECUTABLE( PerformanceTest_TaskDAG SOURCES test_taskdag.cpp COMM serial mpi + TESTONLYLIBS kokkos_gtest ${TEST_LINK_TARGETS} ) TRIBITS_ADD_TEST( diff --git a/lib/kokkos/core/perf_test/Makefile b/lib/kokkos/core/perf_test/Makefile index a0ce1e2c3105e96c7ed6b007b13ab803887799c1..ca98ca6dded94d267cfa53c1c0cda61ddb83609c 100644 --- a/lib/kokkos/core/perf_test/Makefile +++ b/lib/kokkos/core/perf_test/Makefile @@ -30,6 +30,7 @@ TARGETS = # OBJ_PERF = PerfTestMain.o gtest-all.o +OBJ_PERF += PerfTest_ExecSpacePartitioning.o OBJ_PERF += PerfTestGramSchmidt.o OBJ_PERF += PerfTestHexGrad.o OBJ_PERF += PerfTest_CustomReduction.o diff --git a/lib/kokkos/core/perf_test/PerfTestBlasKernels.hpp b/lib/kokkos/core/perf_test/PerfTestBlasKernels.hpp index bb2fb5fce5fa339efeea145cffc822fefd1b2055..ff9bf5a91b852326917829a1dc672af0b825b9d6 100644 --- a/lib/kokkos/core/perf_test/PerfTestBlasKernels.hpp +++ b/lib/kokkos/core/perf_test/PerfTestBlasKernels.hpp @@ -44,6 +44,8 @@ #ifndef KOKKOS_BLAS_KERNELS_HPP #define KOKKOS_BLAS_KERNELS_HPP +#include + namespace Kokkos { template< class ConstVectorType , @@ -123,14 +125,9 @@ struct Dot { typedef typename Device::execution_space execution_space ; - typedef typename - Impl::StaticAssertSame< Impl::unsigned_< 1 > , - Impl::unsigned_< Type::Rank > >::type ok_rank ; - + static_assert( static_cast(Type::Rank) == static_cast(1), + "Dot static_assert Fail: Rank != 1"); -/* typedef typename - Impl::StaticAssertSame< execution_space , - typename Type::execution_space >::type ok_device ;*/ typedef double value_type ; @@ -164,13 +161,8 @@ struct DotSingle { typedef typename Device::execution_space execution_space ; - typedef typename - Impl::StaticAssertSame< Impl::unsigned_< 1 > , - Impl::unsigned_< Type::Rank > >::type ok_rank ; - -/* typedef typename - Impl::StaticAssertSame< execution_space , - typename Type::execution_space >::type ok_device ;*/ + static_assert( static_cast(Type::Rank) == static_cast(1), + "DotSingle static_assert Fail: Rank != 1"); typedef double value_type ; @@ -204,25 +196,11 @@ struct Scale { typedef typename Device::execution_space execution_space ; -/* typedef typename - Impl::StaticAssertSame< execution_space , - typename ScalarType::execution_space >::type - ok_scalar_device ; - - typedef typename - Impl::StaticAssertSame< execution_space , - typename VectorType::execution_space >::type - ok_vector_device ;*/ + static_assert( static_cast(ScalarType::Rank) == static_cast(0), + "Scale static_assert Fail: ScalarType::Rank != 0"); - typedef typename - Impl::StaticAssertSame< Impl::unsigned_< 0 > , - Impl::unsigned_< ScalarType::Rank > >::type - ok_scalar_rank ; - - typedef typename - Impl::StaticAssertSame< Impl::unsigned_< 1 > , - Impl::unsigned_< VectorType::Rank > >::type - ok_vector_rank ; + static_assert( static_cast(VectorType::Rank) == static_cast(1), + "Scale static_assert Fail: VectorType::Rank != 1"); #if 1 typename ScalarType::const_type alpha ; @@ -251,35 +229,14 @@ struct AXPBY { typedef typename Device::execution_space execution_space ; -/* typedef typename - Impl::StaticAssertSame< execution_space , - typename ScalarType::execution_space >::type - ok_scalar_device ; - - typedef typename - Impl::StaticAssertSame< execution_space , - typename ConstVectorType::execution_space >::type - ok_const_vector_device ; - - typedef typename - Impl::StaticAssertSame< execution_space , - typename VectorType::execution_space >::type - ok_vector_device ;*/ - - typedef typename - Impl::StaticAssertSame< Impl::unsigned_< 0 > , - Impl::unsigned_< ScalarType::Rank > >::type - ok_scalar_rank ; - - typedef typename - Impl::StaticAssertSame< Impl::unsigned_< 1 > , - Impl::unsigned_< ConstVectorType::Rank > >::type - ok_const_vector_rank ; - - typedef typename - Impl::StaticAssertSame< Impl::unsigned_< 1 > , - Impl::unsigned_< VectorType::Rank > >::type - ok_vector_rank ; + static_assert( static_cast(ScalarType::Rank) == static_cast(0), + "AXPBY static_assert Fail: ScalarType::Rank != 0"); + + static_assert( static_cast(ConstVectorType::Rank) == static_cast(1), + "AXPBY static_assert Fail: ConstVectorType::Rank != 1"); + + static_assert( static_cast(VectorType::Rank) == static_cast(1), + "AXPBY static_assert Fail: VectorType::Rank != 1"); #if 1 typename ScalarType::const_type alpha , beta ; diff --git a/lib/kokkos/core/perf_test/PerfTestGramSchmidt.cpp b/lib/kokkos/core/perf_test/PerfTestGramSchmidt.cpp index b169b02903ed4589bace5f83ee880937bba328b8..d812b16d85eaec14430ce952616776e5483cfd10 100644 --- a/lib/kokkos/core/perf_test/PerfTestGramSchmidt.cpp +++ b/lib/kokkos/core/perf_test/PerfTestGramSchmidt.cpp @@ -183,7 +183,7 @@ struct ModifiedGramSchmidt } } - execution_space::fence(); + execution_space().fence(); return timer.seconds(); } diff --git a/lib/kokkos/core/perf_test/PerfTestHexGrad.cpp b/lib/kokkos/core/perf_test/PerfTestHexGrad.cpp index b228dd2e2eb604cd7b23bb51282a248af75406dc..03285a375c40443c3a830c370a206f0f95d4ce20 100644 --- a/lib/kokkos/core/perf_test/PerfTestHexGrad.cpp +++ b/lib/kokkos/core/perf_test/PerfTestHexGrad.cpp @@ -253,12 +253,12 @@ struct HexGrad double dt_min = 0 ; Kokkos::parallel_for( count , Init( coord ) ); - execution_space::fence(); + execution_space().fence(); for ( int i = 0 ; i < iter ; ++i ) { Kokkos::Timer timer ; Kokkos::parallel_for( count , HexGrad( coord , grad ) ); - execution_space::fence(); + execution_space().fence(); const double dt = timer.seconds(); if ( 0 == i ) dt_min = dt ; else dt_min = dt < dt_min ? dt : dt_min ; diff --git a/lib/kokkos/core/perf_test/PerfTestMDRange.hpp b/lib/kokkos/core/perf_test/PerfTestMDRange.hpp index 51affa6a2e240798fbc50e063f4df676f7ef4272..f433451f789265f8a41d91def0c51f42145921de 100644 --- a/lib/kokkos/core/perf_test/PerfTestMDRange.hpp +++ b/lib/kokkos/core/perf_test/PerfTestMDRange.hpp @@ -125,15 +125,15 @@ struct MultiDimRangePerf3D Kokkos::MDRangePolicy, execution_space > policy(point_type{{0,0,0}},point_type{{icount,jcount,kcount}},tile_type{{Ti,Tj,Tk}} ); Kokkos::parallel_for( policy_initA, Init(Atest, icount, jcount, kcount) ); - execution_space::fence(); + execution_space().fence(); Kokkos::parallel_for( policy_initB, Init(Btest, icount+2, jcount+2, kcount+2) ); - execution_space::fence(); + execution_space().fence(); for (int i = 0; i < iter; ++i) { Kokkos::Timer timer; Kokkos::parallel_for( policy, FunctorType(Atest, Btest, icount, jcount, kcount) ); - execution_space::fence(); + execution_space().fence(); const double dt = timer.seconds(); if ( 0 == i ) dt_min = dt ; else dt_min = dt < dt_min ? dt : dt_min ; @@ -189,15 +189,15 @@ struct MultiDimRangePerf3D Kokkos::MDRangePolicy, execution_space > policy({{0,0,0}},{{icount,jcount,kcount}},{{Ti,Tj,Tk}} ); Kokkos::parallel_for( policy_initA, Init(Atest, icount, jcount, kcount) ); - execution_space::fence(); + execution_space().fence(); Kokkos::parallel_for( policy_initB, Init(Btest, icount+2, jcount+2, kcount+2) ); - execution_space::fence(); + execution_space().fence(); for (int i = 0; i < iter; ++i) { Kokkos::Timer timer; Kokkos::parallel_for( policy, FunctorType(Atest, Btest, icount, jcount, kcount) ); - execution_space::fence(); + execution_space().fence(); const double dt = timer.seconds(); if ( 0 == i ) dt_min = dt ; else dt_min = dt < dt_min ? dt : dt_min ; @@ -368,15 +368,15 @@ struct RangePolicyCollapseTwo double dt_min = 0; Kokkos::parallel_for( policy, Init(Atest,icount,jcount,kcount) ); - execution_space::fence(); + execution_space().fence(); Kokkos::parallel_for( policy_initB, Init(Btest,icount+2,jcount+2,kcount+2) ); - execution_space::fence(); + execution_space().fence(); for (int i = 0; i < iter; ++i) { Kokkos::Timer timer; Kokkos::parallel_for(policy, FunctorType(Atest, Btest, icount, jcount, kcount)); - execution_space::fence(); + execution_space().fence(); const double dt = timer.seconds(); if ( 0 == i ) dt_min = dt ; else dt_min = dt < dt_min ? dt : dt_min ; @@ -513,15 +513,15 @@ struct RangePolicyCollapseAll double dt_min = 0; Kokkos::parallel_for( policy, Init(Atest,icount,jcount,kcount) ); - execution_space::fence(); + execution_space().fence(); Kokkos::parallel_for( policy_initB, Init(Btest,icount+2,jcount+2,kcount+2) ); - execution_space::fence(); + execution_space().fence(); for (int i = 0; i < iter; ++i) { Kokkos::Timer timer; Kokkos::parallel_for(policy, FunctorType(Atest, Btest, icount, jcount, kcount)); - execution_space::fence(); + execution_space().fence(); const double dt = timer.seconds(); if ( 0 == i ) dt_min = dt ; else dt_min = dt < dt_min ? dt : dt_min ; diff --git a/lib/kokkos/core/perf_test/PerfTest_ExecSpacePartitioning.cpp b/lib/kokkos/core/perf_test/PerfTest_ExecSpacePartitioning.cpp new file mode 100644 index 0000000000000000000000000000000000000000..2fc889beedee31030e213dc5da3359c43cbe6b1f --- /dev/null +++ b/lib/kokkos/core/perf_test/PerfTest_ExecSpacePartitioning.cpp @@ -0,0 +1,564 @@ +#include +#include +#include + + +namespace Test { + +namespace { + template + struct SpaceInstance { + static ExecSpace create() { + return ExecSpace(); + } + static void destroy(ExecSpace&) { + } + static bool overlap() { + return false; + } + }; + + #ifndef KOKKOS_ENABLE_DEBUG + #ifdef KOKKOS_ENABLE_CUDA + template<> + struct SpaceInstance { + static Kokkos::Cuda create() { + cudaStream_t stream; + cudaStreamCreate(&stream); + return Kokkos::Cuda(stream); + } + static void destroy(Kokkos::Cuda& space) { + cudaStream_t stream = space.cuda_stream(); + cudaStreamDestroy(stream); + } + static bool overlap() { + bool value = true; + auto local_rank_str = std::getenv("CUDA_LAUNCH_BLOCKING"); + if(local_rank_str) { + value = (std::atoi(local_rank_str)==0); + } + return value; + } + }; + #endif + #endif +} + +struct FunctorRange { + int M,R; + Kokkos::View a; + FunctorRange(int M_, int R_, Kokkos::View a_):M(M_),R(R_),a(a_){} + KOKKOS_INLINE_FUNCTION + void operator() (const int i) const { + for(int r=0;r a; + FunctorMDRange(int M_, int R_, Kokkos::View a_):M(M_),R(R_),a(a_){} + KOKKOS_INLINE_FUNCTION + void operator() (const int i, const int) const { + for(int j=0;j a; + FunctorTeam(int M_, int R_, Kokkos::View a_):M(M_),R(R_),a(a_){} + KOKKOS_INLINE_FUNCTION + void operator() (const Kokkos::TeamPolicy::member_type& team) const { + int i = team.league_rank(); + for(int r=0;r a; + FunctorRangeReduce(int M_, int R_, Kokkos::View a_):M(M_),R(R_),a(a_){} + KOKKOS_INLINE_FUNCTION + void operator() (const int i, double& tmp) const { + for(int r=0;r a; + FunctorMDRangeReduce(int M_, int R_, Kokkos::View a_):M(M_),R(R_),a(a_){} + KOKKOS_INLINE_FUNCTION + void operator() (const int i, const int, double& tmp) const { + for(int j=0;j a; + FunctorTeamReduce(int M_, int R_, Kokkos::View a_):M(M_),R(R_),a(a_){} + KOKKOS_INLINE_FUNCTION + void operator() (const Kokkos::TeamPolicy::member_type& team, double& tmp) const { + int i = team.league_rank(); + for(int r=0;r::create(); + TEST_EXECSPACE space2 = SpaceInstance::create(); + + Kokkos::View a("A",N,M); + FunctorRange f(M,R,a); + FunctorRangeReduce fr(M,R,a); + Kokkos::parallel_for("default_exec::overlap_range_policy::kernel0", + Kokkos::RangePolicy(0,N), FunctorRange(M,R,a)); + + Kokkos::parallel_for("default_exec::overlap_range_policy::kernel1", + Kokkos::Experimental::require( + Kokkos::RangePolicy(space1,0,N), + Kokkos::Experimental::WorkItemProperty::HintLightWeight) + , f); + Kokkos::parallel_for("default_exec::overlap_range_policy::kernel2", + Kokkos::Experimental::require( + Kokkos::RangePolicy(space2,0,N), + Kokkos::Experimental::WorkItemProperty::HintLightWeight) + , f); + Kokkos::fence(); + + Kokkos::Timer timer; + Kokkos::parallel_for("default_exec::overlap_range_policy::kernel3", + Kokkos::Experimental::require( + Kokkos::RangePolicy(space,0,N), + Kokkos::Experimental::WorkItemProperty::HintLightWeight) + , f); + Kokkos::parallel_for("default_exec::overlap_range_policy::kernel4", + Kokkos::Experimental::require( + Kokkos::RangePolicy(space,0,N), + Kokkos::Experimental::WorkItemProperty::HintLightWeight) + , f); + Kokkos::fence(); + + timer.reset(); + Kokkos::parallel_for("default_exec::overlap_range_policy::kernel5", + Kokkos::Experimental::require( + Kokkos::RangePolicy(space1,0,N), + Kokkos::Experimental::WorkItemProperty::HintLightWeight) + , FunctorRange(M,R,a)); + Kokkos::parallel_for("default_exec::overlap_range_policy::kernel6", + Kokkos::Experimental::require( + Kokkos::RangePolicy(space2,0,N), + Kokkos::Experimental::WorkItemProperty::HintLightWeight) + , FunctorRange(M,R,a)); + Kokkos::fence(); + double time_overlap = timer.seconds(); + + timer.reset(); + Kokkos::parallel_for("default_exec::overlap_range_policy::kernel7", + Kokkos::Experimental::require( + Kokkos::RangePolicy(space,0,N), + Kokkos::Experimental::WorkItemProperty::HintLightWeight) + , f); + Kokkos::parallel_for("default_exec::overlap_range_policy::kernel8", + Kokkos::Experimental::require( + Kokkos::RangePolicy(space,0,N), + Kokkos::Experimental::WorkItemProperty::HintLightWeight) + , f); + Kokkos::fence(); + double time_end = timer.seconds(); + + if(SpaceInstance::overlap()) { + ASSERT_TRUE( (time_end > 1.5*time_overlap) ); + } + printf("Time RangePolicy: NonOverlap: %lf Time Overlap: %lf\n",time_end,time_overlap); + + Kokkos::View result("result"); + Kokkos::View result1("result1"); + Kokkos::View result2("result2"); + Kokkos::View h_result("h_result"); + Kokkos::View h_result1("h_result1"); + Kokkos::View h_result2("h_result2"); + + timer.reset(); + Kokkos::parallel_reduce("default_exec::overlap_range_policy::kernel_reduce", + Kokkos::Experimental::require( + Kokkos::RangePolicy(space,0,N), + Kokkos::Experimental::WorkItemProperty::HintLightWeight) + , fr, result); + Kokkos::fence(); + double time_fenced = timer.seconds(); + Kokkos::deep_copy(h_result,result); + + timer.reset(); + Kokkos::parallel_reduce("default_exec::overlap_range_policy::kernel_reduce", + Kokkos::Experimental::require( + Kokkos::RangePolicy(space,0,N), + Kokkos::Experimental::WorkItemProperty::HintLightWeight) + , fr, result); + double time_not_fenced = timer.seconds(); + Kokkos::fence(); + if(SpaceInstance::overlap()) { + ASSERT_TRUE(time_fenced>2.0*time_not_fenced); + } + + timer.reset(); + Kokkos::parallel_reduce("default_exec::overlap_range_policy::kernel_reduce", + Kokkos::Experimental::require( + Kokkos::RangePolicy(space,0,N), + Kokkos::Experimental::WorkItemProperty::HintLightWeight) + , fr, result); + Kokkos::parallel_reduce("default_exec::overlap_range_policy::kernel_reduce", + Kokkos::Experimental::require( + Kokkos::RangePolicy(space,0,N), + Kokkos::Experimental::WorkItemProperty::HintLightWeight) + , fr, result); + Kokkos::fence(); + double time_no_overlapped_reduce = timer.seconds(); + + timer.reset(); + Kokkos::parallel_reduce("default_exec::overlap_range_policy::kernel_reduce", + Kokkos::Experimental::require( + Kokkos::RangePolicy(space1,0,N), + Kokkos::Experimental::WorkItemProperty::HintLightWeight) + , fr, result1); + Kokkos::parallel_reduce("default_exec::overlap_range_policy::kernel_reduce", + Kokkos::Experimental::require( + Kokkos::RangePolicy(space2,0,N), + Kokkos::Experimental::WorkItemProperty::HintLightWeight) + , fr, result2); + Kokkos::fence(); + double time_overlapped_reduce = timer.seconds(); + + Kokkos::deep_copy(h_result2,result2); + Kokkos::deep_copy(h_result1,result1); + + ASSERT_EQ(h_result1(),h_result()); + ASSERT_EQ(h_result2(),h_result()); + + if(SpaceInstance::overlap()) { + ASSERT_TRUE(time_overlapped_reduce < 1.5*time_no_overlapped_reduce); + } + printf("Time RangePolicy Reduce: NonOverlap: %lf Time Overlap: %lf\n",time_no_overlapped_reduce,time_overlapped_reduce); + SpaceInstance::destroy(space1); + SpaceInstance::destroy(space2); +} + +TEST_F( default_exec, overlap_mdrange_policy ) { + int N = 200; + int M = 10000; + int R = 10; + + TEST_EXECSPACE space; + TEST_EXECSPACE space1 = SpaceInstance::create(); + TEST_EXECSPACE space2 = SpaceInstance::create(); + + Kokkos::View a("A",N,M); + FunctorMDRange f(M,R,a); + FunctorMDRangeReduce fr(M,R,a); + Kokkos::parallel_for("default_exec::overlap_range_policy::kernel0", + Kokkos::Experimental::require( + Kokkos::MDRangePolicy>({0,0},{N,R}), + Kokkos::Experimental::WorkItemProperty::HintLightWeight) + , FunctorMDRange(M,R,a)); + + Kokkos::parallel_for("default_exec::overlap_range_policy::kernel1", + Kokkos::Experimental::require( + Kokkos::MDRangePolicy>(space1,{0,0},{N,R}), + Kokkos::Experimental::WorkItemProperty::HintLightWeight) + , f); + Kokkos::parallel_for("default_exec::overlap_range_policy::kernel2", + Kokkos::Experimental::require( + Kokkos::MDRangePolicy>(space2,{0,0},{N,R}), + Kokkos::Experimental::WorkItemProperty::HintLightWeight) + , f); + Kokkos::fence(); + + Kokkos::Timer timer; + Kokkos::parallel_for("default_exec::overlap_range_policy::kernel3", + Kokkos::Experimental::require( + Kokkos::MDRangePolicy>(space,{0,0},{N,R}), + Kokkos::Experimental::WorkItemProperty::HintLightWeight) + , f); + Kokkos::parallel_for("default_exec::overlap_range_policy::kernel4", + Kokkos::Experimental::require( + Kokkos::MDRangePolicy>(space,{0,0},{N,R}), + Kokkos::Experimental::WorkItemProperty::HintLightWeight) + , f); + Kokkos::fence(); + + timer.reset(); + Kokkos::parallel_for("default_exec::overlap_range_policy::kernel5", + Kokkos::Experimental::require( + Kokkos::MDRangePolicy>(space1,{0,0},{N,R}), + Kokkos::Experimental::WorkItemProperty::HintLightWeight) + , FunctorMDRange(M,R,a)); + Kokkos::parallel_for("default_exec::overlap_range_policy::kernel6", + Kokkos::Experimental::require( + Kokkos::MDRangePolicy>(space2,{0,0},{N,R}), + Kokkos::Experimental::WorkItemProperty::HintLightWeight) + , FunctorMDRange(M,R,a)); + Kokkos::fence(); + double time_overlap = timer.seconds(); + + timer.reset(); + Kokkos::parallel_for("default_exec::overlap_range_policy::kernel7", + Kokkos::Experimental::require( + Kokkos::MDRangePolicy>(space,{0,0},{N,R}), + Kokkos::Experimental::WorkItemProperty::HintLightWeight) + , f); + Kokkos::parallel_for("default_exec::overlap_range_policy::kernel8", + Kokkos::Experimental::require( + Kokkos::MDRangePolicy>(space,{0,0},{N,R}), + Kokkos::Experimental::WorkItemProperty::HintLightWeight) + , f); + Kokkos::fence(); + double time_end = timer.seconds(); + + if(SpaceInstance::overlap()) { + ASSERT_TRUE( (time_end > 1.5*time_overlap) ); + } + printf("Time MDRangePolicy: NonOverlap: %lf Time Overlap: %lf\n",time_end,time_overlap); + + Kokkos::View result("result"); + Kokkos::View result1("result1"); + Kokkos::View result2("result2"); + Kokkos::View h_result("h_result"); + Kokkos::View h_result1("h_result1"); + Kokkos::View h_result2("h_result2"); + + timer.reset(); + Kokkos::parallel_reduce("default_exec::overlap_mdrange_policy::kernel_reduce", + Kokkos::Experimental::require( + Kokkos::MDRangePolicy>(space,{0,0},{N,R}), + Kokkos::Experimental::WorkItemProperty::HintLightWeight) + , fr, result); + Kokkos::fence(); + double time_fenced = timer.seconds(); + Kokkos::deep_copy(h_result,result); + + timer.reset(); + Kokkos::parallel_reduce("default_exec::overlap_mdrange_policy::kernel_reduce", + Kokkos::Experimental::require( + Kokkos::MDRangePolicy>(space,{0,0},{N,R}), + Kokkos::Experimental::WorkItemProperty::HintLightWeight) + , fr, result); + double time_not_fenced = timer.seconds(); + Kokkos::fence(); + if(SpaceInstance::overlap()) { + ASSERT_TRUE(time_fenced>2.0*time_not_fenced); + } + + timer.reset(); + Kokkos::parallel_reduce("default_exec::overlap_mdrange_policy::kernel_reduce", + Kokkos::Experimental::require( + Kokkos::MDRangePolicy>(space,{0,0},{N,R}), + Kokkos::Experimental::WorkItemProperty::HintLightWeight) + , fr, result); + Kokkos::parallel_reduce("default_exec::overlap_mdrange_policy::kernel_reduce", + Kokkos::Experimental::require( + Kokkos::MDRangePolicy>(space,{0,0},{N,R}), + Kokkos::Experimental::WorkItemProperty::HintLightWeight) + , fr, result); + Kokkos::fence(); + double time_no_overlapped_reduce = timer.seconds(); + + timer.reset(); + Kokkos::parallel_reduce("default_exec::overlap_mdrange_policy::kernel_reduce", + Kokkos::Experimental::require( + Kokkos::MDRangePolicy>(space1,{0,0},{N,R}), + Kokkos::Experimental::WorkItemProperty::HintLightWeight) + , fr, result1); + Kokkos::parallel_reduce("default_exec::overlap_mdrange_policy::kernel_reduce", + Kokkos::Experimental::require( + Kokkos::MDRangePolicy>(space2,{0,0},{N,R}), + Kokkos::Experimental::WorkItemProperty::HintLightWeight) + , fr, result2); + Kokkos::fence(); + double time_overlapped_reduce = timer.seconds(); + + Kokkos::deep_copy(h_result2,result2); + Kokkos::deep_copy(h_result1,result1); + + ASSERT_EQ(h_result1(),h_result()); + ASSERT_EQ(h_result2(),h_result()); + + if(SpaceInstance::overlap()) { + ASSERT_TRUE(time_overlapped_reduce < 1.5*time_no_overlapped_reduce); + } + printf("Time MDRangePolicy Reduce: NonOverlap: %lf Time Overlap: %lf\n",time_no_overlapped_reduce,time_overlapped_reduce); + SpaceInstance::destroy(space2); + SpaceInstance::destroy(space1); + +} + +TEST_F( default_exec, overlap_team_policy ) { + int N = 20; + int M = 1000000; + int R = 10; + + TEST_EXECSPACE space; + TEST_EXECSPACE space1 = SpaceInstance::create(); + TEST_EXECSPACE space2 = SpaceInstance::create(); + + Kokkos::View a("A",N,M); + FunctorTeam f(M,R,a); + FunctorTeamReduce fr(M,R,a); + Kokkos::parallel_for("default_exec::overlap_range_policy::kernel0", + Kokkos::Experimental::require( + Kokkos::TeamPolicy(N,Kokkos::AUTO), + Kokkos::Experimental::WorkItemProperty::HintLightWeight) + , FunctorTeam(M,R,a)); + + Kokkos::parallel_for("default_exec::overlap_range_policy::kernel1", + Kokkos::Experimental::require( + Kokkos::TeamPolicy(space1,N,Kokkos::AUTO), + Kokkos::Experimental::WorkItemProperty::HintLightWeight) + , f); + Kokkos::parallel_for("default_exec::overlap_range_policy::kernel2", + Kokkos::Experimental::require( + Kokkos::TeamPolicy(space2,N,Kokkos::AUTO), + Kokkos::Experimental::WorkItemProperty::HintLightWeight) + , f); + Kokkos::fence(); + + Kokkos::Timer timer; + Kokkos::parallel_for("default_exec::overlap_range_policy::kernel3", + Kokkos::Experimental::require( + Kokkos::TeamPolicy(space,N,Kokkos::AUTO), + Kokkos::Experimental::WorkItemProperty::HintLightWeight) + , f); + Kokkos::parallel_for("default_exec::overlap_range_policy::kernel4", + Kokkos::Experimental::require( + Kokkos::TeamPolicy(space,N,Kokkos::AUTO), + Kokkos::Experimental::WorkItemProperty::HintLightWeight) + , f); + Kokkos::fence(); + + timer.reset(); + Kokkos::parallel_for("default_exec::overlap_range_policy::kernel5", + Kokkos::Experimental::require( + Kokkos::TeamPolicy(space1,N,Kokkos::AUTO), + Kokkos::Experimental::WorkItemProperty::HintLightWeight) + , FunctorTeam(M,R,a)); + Kokkos::parallel_for("default_exec::overlap_range_policy::kernel6", + Kokkos::Experimental::require( + Kokkos::TeamPolicy(space2,N,Kokkos::AUTO), + Kokkos::Experimental::WorkItemProperty::HintLightWeight) + , FunctorTeam(M,R,a)); + Kokkos::fence(); + double time_overlap = timer.seconds(); + + timer.reset(); + Kokkos::parallel_for("default_exec::overlap_range_policy::kernel7", + Kokkos::Experimental::require( + Kokkos::TeamPolicy(space,N,Kokkos::AUTO), + Kokkos::Experimental::WorkItemProperty::HintLightWeight) + , f); + Kokkos::parallel_for("default_exec::overlap_range_policy::kernel8", + Kokkos::Experimental::require( + Kokkos::TeamPolicy(space,N,Kokkos::AUTO), + Kokkos::Experimental::WorkItemProperty::HintLightWeight) + , f); + Kokkos::fence(); + double time_end = timer.seconds(); + + if(SpaceInstance::overlap()) { + ASSERT_TRUE( (time_end > 1.5*time_overlap) ); + } + printf("Time TeamPolicy: NonOverlap: %lf Time Overlap: %lf\n",time_end,time_overlap); + + Kokkos::View result("result"); + Kokkos::View result1("result1"); + Kokkos::View result2("result2"); + Kokkos::View h_result("h_result"); + Kokkos::View h_result1("h_result1"); + Kokkos::View h_result2("h_result2"); + + timer.reset(); + Kokkos::parallel_reduce("default_exec::overlap_team_policy::kernel_reduce", + Kokkos::Experimental::require( + Kokkos::TeamPolicy(space,N,Kokkos::AUTO), + Kokkos::Experimental::WorkItemProperty::HintLightWeight) + , fr, result); + Kokkos::fence(); + double time_fenced = timer.seconds(); + Kokkos::deep_copy(h_result,result); + + timer.reset(); + Kokkos::parallel_reduce("default_exec::overlap_team_policy::kernel_reduce", + Kokkos::Experimental::require( + Kokkos::TeamPolicy(space,N,Kokkos::AUTO), + Kokkos::Experimental::WorkItemProperty::HintLightWeight) + , fr, result); + double time_not_fenced = timer.seconds(); + Kokkos::fence(); + if(SpaceInstance::overlap()) { + ASSERT_TRUE(time_fenced>2.0*time_not_fenced); + } + timer.reset(); + Kokkos::parallel_reduce("default_exec::overlap_team_policy::kernel_reduce", + Kokkos::Experimental::require( + Kokkos::TeamPolicy(space,N,Kokkos::AUTO), + Kokkos::Experimental::WorkItemProperty::HintLightWeight) + , fr, result); + Kokkos::parallel_reduce("default_exec::overlap_team_policy::kernel_reduce", + Kokkos::Experimental::require( + Kokkos::TeamPolicy(space,N,Kokkos::AUTO), + Kokkos::Experimental::WorkItemProperty::HintLightWeight) + , fr, result); + Kokkos::fence(); + double time_no_overlapped_reduce = timer.seconds(); + + timer.reset(); + Kokkos::parallel_reduce("default_exec::overlap_team_policy::kernel_reduce", + Kokkos::Experimental::require( + Kokkos::TeamPolicy(space1,N,Kokkos::AUTO), + Kokkos::Experimental::WorkItemProperty::HintLightWeight) + , fr, result1); + Kokkos::parallel_reduce("default_exec::overlap_team_policy::kernel_reduce", + Kokkos::Experimental::require( + Kokkos::TeamPolicy(space2,N,Kokkos::AUTO), + Kokkos::Experimental::WorkItemProperty::HintLightWeight) + , fr, result2); + Kokkos::fence(); + double time_overlapped_reduce = timer.seconds(); + + Kokkos::deep_copy(h_result2,result2); + Kokkos::deep_copy(h_result1,result1); + + ASSERT_EQ(h_result1(),h_result()); + ASSERT_EQ(h_result2(),h_result()); + + if(SpaceInstance::overlap()) { + ASSERT_TRUE(time_overlapped_reduce < 1.5*time_no_overlapped_reduce); + } + printf("Time TeamPolicy Reduce: NonOverlap: %lf Time Overlap: %lf\n",time_no_overlapped_reduce,time_overlapped_reduce); + SpaceInstance::destroy(space1); + SpaceInstance::destroy(space2); +} +} diff --git a/lib/kokkos/core/perf_test/PerfTest_ViewAllocate.cpp b/lib/kokkos/core/perf_test/PerfTest_ViewAllocate.cpp index 7d64591d9fadd45e8a876b9fc70a006e53ef0762..685194c15018a4ef4b3126a3645873ca968a8a44 100644 --- a/lib/kokkos/core/perf_test/PerfTest_ViewAllocate.cpp +++ b/lib/kokkos/core/perf_test/PerfTest_ViewAllocate.cpp @@ -121,6 +121,7 @@ void run_allocateview_tests(int N, int R) { Kokkos::parallel_for(N8, KOKKOS_LAMBDA (const int& i) { a_ptr[i] = 0.0; }); + Kokkos::fence(); Kokkos::kokkos_free(a_ptr); } time_raw = timer.seconds()/R; diff --git a/lib/kokkos/core/perf_test/PerfTest_ViewCopy.hpp b/lib/kokkos/core/perf_test/PerfTest_ViewCopy.hpp index 3f46187957e2e7c8ce30c552b81af85ff28bd201..eff31c69bb68c1539dc5a9d8d8c06e20bc8cd1fb 100644 --- a/lib/kokkos/core/perf_test/PerfTest_ViewCopy.hpp +++ b/lib/kokkos/core/perf_test/PerfTest_ViewCopy.hpp @@ -95,6 +95,7 @@ void run_deepcopyview_tests123(int N, int R) { a_ptr[i] = b_ptr[i]; }); } + Kokkos::fence(); time_raw = timer.seconds()/R; } #endif @@ -135,6 +136,7 @@ void run_deepcopyview_tests45(int N, int R) { a_ptr[i] = b_ptr[i]; }); } + Kokkos::fence(); time_raw = timer.seconds()/R; } #endif @@ -169,6 +171,7 @@ void run_deepcopyview_tests6(int N, int R) { a_ptr[i] = b_ptr[i]; }); } + Kokkos::fence(); time_raw = timer.seconds()/R; } #endif @@ -202,6 +205,7 @@ void run_deepcopyview_tests7(int N, int R) { a_ptr[i] = b_ptr[i]; }); } + Kokkos::fence(); time_raw = timer.seconds()/R; } #endif @@ -235,6 +239,7 @@ void run_deepcopyview_tests8(int N, int R) { a_ptr[i] = b_ptr[i]; }); } + Kokkos::fence(); time_raw = timer.seconds()/R; } #endif diff --git a/lib/kokkos/core/perf_test/PerfTest_ViewFill.hpp b/lib/kokkos/core/perf_test/PerfTest_ViewFill.hpp index c50d13d1ed16d581342abb47a33971337ac2b584..b17356f0c85969dc8fb202183cb2dfb1a823e030 100644 --- a/lib/kokkos/core/perf_test/PerfTest_ViewFill.hpp +++ b/lib/kokkos/core/perf_test/PerfTest_ViewFill.hpp @@ -90,6 +90,7 @@ void run_fillview_tests123(int N, int R) { a_ptr[i] = 1.1; }); } + Kokkos::fence(); time_raw = timer.seconds()/R; } #endif @@ -126,6 +127,7 @@ void run_fillview_tests45(int N, int R) { a_ptr[i] = 1.1; }); } + Kokkos::fence(); time_raw = timer.seconds()/R; } #endif @@ -157,6 +159,7 @@ void run_fillview_tests6(int N, int R) { a_ptr[i] = 1.1; }); } + Kokkos::fence(); time_raw = timer.seconds()/R; } #endif @@ -187,6 +190,7 @@ void run_fillview_tests7(int N, int R) { a_ptr[i] = 1.1; }); } + Kokkos::fence(); time_raw = timer.seconds()/R; } #endif @@ -217,6 +221,7 @@ void run_fillview_tests8(int N, int R) { a_ptr[i] = 1.1; }); } + Kokkos::fence(); time_raw = timer.seconds()/R; } #endif diff --git a/lib/kokkos/core/perf_test/PerfTest_ViewResize.hpp b/lib/kokkos/core/perf_test/PerfTest_ViewResize.hpp index 2720f4855c8fc0a5443c9851ddc137465b00fd53..b5019b467a3d3c62309bfb871ad2cf43b4658e5e 100644 --- a/lib/kokkos/core/perf_test/PerfTest_ViewResize.hpp +++ b/lib/kokkos/core/perf_test/PerfTest_ViewResize.hpp @@ -95,7 +95,9 @@ void run_resizeview_tests123(int N, int R) { Kokkos::parallel_for(N8, KOKKOS_LAMBDA (const int& i) { a1_ptr[i] = a_ptr[i]; }); + Kokkos::fence(); } + Kokkos::fence(); time_raw = timer.seconds()/R; } #endif @@ -143,7 +145,9 @@ void run_resizeview_tests45(int N, int R) { Kokkos::parallel_for(N8, KOKKOS_LAMBDA (const int& i) { a1_ptr[i] = a_ptr[i]; }); + Kokkos::fence(); } + Kokkos::fence(); time_raw = timer.seconds()/R; } #endif @@ -181,7 +185,9 @@ void run_resizeview_tests6(int N, int R) { Kokkos::parallel_for(N8, KOKKOS_LAMBDA (const int& i) { a1_ptr[i] = a_ptr[i]; }); + Kokkos::fence(); } + Kokkos::fence(); time_raw = timer.seconds()/R; } #endif @@ -218,7 +224,9 @@ void run_resizeview_tests7(int N, int R) { Kokkos::parallel_for(N8, KOKKOS_LAMBDA (const int& i) { a1_ptr[i] = a_ptr[i]; }); + Kokkos::fence(); } + Kokkos::fence(); time_raw = timer.seconds()/R; } #endif @@ -255,7 +263,9 @@ void run_resizeview_tests8(int N, int R) { Kokkos::parallel_for(N8, KOKKOS_LAMBDA (const int& i) { a1_ptr[i] = a_ptr[i]; }); + Kokkos::fence(); } + Kokkos::fence(); time_raw = timer.seconds()/R; } #endif diff --git a/lib/kokkos/core/perf_test/test_atomic.cpp b/lib/kokkos/core/perf_test/test_atomic.cpp index 6bb22e4e301aa3ef190e17fb9f292f50bd8c3d69..24e4f015d3e65c58b07412ac0860be589de0a85c 100644 --- a/lib/kokkos/core/perf_test/test_atomic.cpp +++ b/lib/kokkos/core/perf_test/test_atomic.cpp @@ -69,7 +69,7 @@ typedef Kokkos::DefaultExecutionSpace exec_space; #define WHITE 8 void textcolor(int attr, int fg, int bg) -{ char command[13]; +{ char command[40]; /* Command is the control command to the terminal */ sprintf(command, "%c[%d;%d;%dm", 0x1B, attr, fg + 30, bg + 40); @@ -85,7 +85,7 @@ struct ZeroFunctor{ typedef typename Kokkos::View::HostMirror h_type; type data; KOKKOS_INLINE_FUNCTION - void operator()(int i) const { + void operator()(int) const { data() = 0; } }; @@ -101,7 +101,7 @@ struct AddFunctor{ type data; KOKKOS_INLINE_FUNCTION - void operator()(int i) const { + void operator()(int) const { Kokkos::atomic_fetch_add(&data(),(T)1); } }; @@ -113,12 +113,12 @@ T AddLoop(int loop) { typename ZeroFunctor::h_type h_data("HData"); f_zero.data = data; Kokkos::parallel_for(1,f_zero); - exec_space::fence(); + exec_space().fence(); struct AddFunctor f_add; f_add.data = data; Kokkos::parallel_for(loop,f_add); - exec_space::fence(); + exec_space().fence(); Kokkos::deep_copy(h_data,data); T val = h_data(); @@ -132,7 +132,7 @@ struct AddNonAtomicFunctor{ type data; KOKKOS_INLINE_FUNCTION - void operator()(int i) const { + void operator()(int) const { data()+=(T)1; } }; @@ -145,12 +145,12 @@ T AddLoopNonAtomic(int loop) { f_zero.data = data; Kokkos::parallel_for(1,f_zero); - exec_space::fence(); + exec_space().fence(); struct AddNonAtomicFunctor f_add; f_add.data = data; Kokkos::parallel_for(loop,f_add); - exec_space::fence(); + exec_space().fence(); Kokkos::deep_copy(h_data,data); T val = h_data(); @@ -178,7 +178,7 @@ struct CASFunctor{ type data; KOKKOS_INLINE_FUNCTION - void operator()(int i) const { + void operator()(int) const { T old = data(); T newval, assumed; do { @@ -197,12 +197,12 @@ T CASLoop(int loop) { typename ZeroFunctor::h_type h_data("HData"); f_zero.data = data; Kokkos::parallel_for(1,f_zero); - exec_space::fence(); + exec_space().fence(); struct CASFunctor f_cas; f_cas.data = data; Kokkos::parallel_for(loop,f_cas); - exec_space::fence(); + exec_space().fence(); Kokkos::deep_copy(h_data,data); T val = h_data(); @@ -217,7 +217,7 @@ struct CASNonAtomicFunctor{ type data; KOKKOS_INLINE_FUNCTION - void operator()(int i) const { + void operator()(int) const { volatile T assumed; volatile T newval; bool fail=1; @@ -240,12 +240,12 @@ T CASLoopNonAtomic(int loop) { typename ZeroFunctor::h_type h_data("HData"); f_zero.data = data; Kokkos::parallel_for(1,f_zero); - exec_space::fence(); + exec_space().fence(); struct CASNonAtomicFunctor f_cas; f_cas.data = data; Kokkos::parallel_for(loop,f_cas); - exec_space::fence(); + exec_space().fence(); Kokkos::deep_copy(h_data,data); T val = h_data(); @@ -296,19 +296,19 @@ T ExchLoop(int loop) { typename ZeroFunctor::h_type h_data("HData"); f_zero.data = data; Kokkos::parallel_for(1,f_zero); - exec_space::fence(); + exec_space().fence(); typename ZeroFunctor::type data2("Data"); typename ZeroFunctor::h_type h_data2("HData"); f_zero.data = data2; Kokkos::parallel_for(1,f_zero); - exec_space::fence(); + exec_space().fence(); struct ExchFunctor f_exch; f_exch.data = data; f_exch.data2 = data2; Kokkos::parallel_for(loop,f_exch); - exec_space::fence(); + exec_space().fence(); Kokkos::deep_copy(h_data,data); Kokkos::deep_copy(h_data2,data2); @@ -339,19 +339,19 @@ T ExchLoopNonAtomic(int loop) { typename ZeroFunctor::h_type h_data("HData"); f_zero.data = data; Kokkos::parallel_for(1,f_zero); - exec_space::fence(); + exec_space().fence(); typename ZeroFunctor::type data2("Data"); typename ZeroFunctor::h_type h_data2("HData"); f_zero.data = data2; Kokkos::parallel_for(1,f_zero); - exec_space::fence(); + exec_space().fence(); struct ExchNonAtomicFunctor f_exch; f_exch.data = data; f_exch.data2 = data2; Kokkos::parallel_for(loop,f_exch); - exec_space::fence(); + exec_space().fence(); Kokkos::deep_copy(h_data,data); Kokkos::deep_copy(h_data2,data2); diff --git a/lib/kokkos/core/perf_test/test_mempool.cpp b/lib/kokkos/core/perf_test/test_mempool.cpp index 9fd58eda9145fd327b4fbf21e951b9bc9a9ad868..c47730ec69746143cb4dc7c6b8f510984c306217 100644 --- a/lib/kokkos/core/perf_test/test_mempool.cpp +++ b/lib/kokkos/core/perf_test/test_mempool.cpp @@ -153,6 +153,7 @@ struct TestFunctor { typedef Kokkos::RangePolicy< ExecSpace , TagDel > policy ; Kokkos::parallel_for( policy(0,range_iter), *this ); + Kokkos::fence(); } //---------------------------------------- diff --git a/lib/kokkos/core/perf_test/test_taskdag.cpp b/lib/kokkos/core/perf_test/test_taskdag.cpp index 8d5e1c475f1751e9371980db3722e7bc9d13df30..41198edfe156274eb3a89be9fe0b3dd132b37a04 100644 --- a/lib/kokkos/core/perf_test/test_taskdag.cpp +++ b/lib/kokkos/core/perf_test/test_taskdag.cpp @@ -92,27 +92,26 @@ long fib_alloc_count( long n ) return count[ n & mask ]; } -template< class Space > +template< class Scheduler > struct TestFib { - using Scheduler = Kokkos::TaskScheduler< Space > ; using MemorySpace = typename Scheduler::memory_space ; using MemberType = typename Scheduler::member_type ; - using FutureType = Kokkos::Future< long , Space > ; + using FutureType = Kokkos::BasicFuture< long , Scheduler > ; typedef long value_type ; - Scheduler sched ; FutureType dep[2] ; const value_type n ; KOKKOS_INLINE_FUNCTION - TestFib( const Scheduler & arg_sched , const value_type arg_n ) - : sched( arg_sched ), dep{} , n( arg_n ) {} + TestFib( const value_type arg_n ) + : dep{} , n( arg_n ) {} KOKKOS_INLINE_FUNCTION - void operator()( const MemberType & , value_type & result ) noexcept + void operator()( MemberType & member, value_type & result ) noexcept { + auto& sched = member.scheduler(); if ( n < 2 ) { result = n ; } @@ -126,13 +125,13 @@ struct TestFib { dep[1] = Kokkos::task_spawn ( Kokkos::TaskSingle( sched, Kokkos::TaskPriority::High ) - , TestFib( sched, n - 2 ) ); + , TestFib( n - 2 ) ); dep[0] = Kokkos::task_spawn ( Kokkos::TaskSingle( sched ) - , TestFib( sched, n - 1 ) ); + , TestFib( n - 1 ) ); - Kokkos::Future< ExecSpace > fib_all = Kokkos::when_all( dep, 2 ); + auto fib_all = sched.when_all( dep, 2 ); if ( ! dep[0].is_null() && ! dep[1].is_null() && ! fib_all.is_null() ) { // High priority to retire this branch. @@ -202,13 +201,15 @@ int main( int argc , char* argv[] ) return -1; } - typedef TestFib< ExecSpace > Functor ; + using Scheduler = Kokkos::TaskSchedulerMultiple; + + typedef TestFib< Scheduler > Functor ; Kokkos::initialize(argc,argv); { - Functor::Scheduler sched( Functor::MemorySpace() + Scheduler sched( Functor::MemorySpace() , total_alloc_size , min_block_size , max_block_size @@ -217,21 +218,21 @@ int main( int argc , char* argv[] ) Functor::FutureType f = Kokkos::host_spawn( Kokkos::TaskSingle( sched ) - , Functor( sched , fib_input ) + , Functor( fib_input ) ); Kokkos::wait( sched ); test_result = f.get(); - task_count_max = sched.allocated_task_count_max(); - task_count_accum = sched.allocated_task_count_accum(); + //task_count_max = sched.allocated_task_count_max(); + //task_count_accum = sched.allocated_task_count_accum(); - if ( number_alloc != task_count_accum ) { - std::cout << " number_alloc( " << number_alloc << " )" - << " != task_count_accum( " << task_count_accum << " )" - << std::endl ; - } + //if ( number_alloc != task_count_accum ) { + // std::cout << " number_alloc( " << number_alloc << " )" + // << " != task_count_accum( " << task_count_accum << " )" + // << std::endl ; + //} if ( fib_output != test_result ) { std::cout << " answer( " << fib_output << " )" @@ -239,7 +240,7 @@ int main( int argc , char* argv[] ) << std::endl ; } - if ( fib_output != test_result || number_alloc != task_count_accum ) { + if ( fib_output != test_result) { // || number_alloc != task_count_accum ) { printf(" TEST FAILED\n"); return -1; } @@ -252,7 +253,7 @@ int main( int argc , char* argv[] ) Functor::FutureType ftmp = Kokkos::host_spawn( Kokkos::TaskSingle( sched ) - , Functor( sched , fib_input ) + , Functor( fib_input ) ); Kokkos::wait( sched ); diff --git a/lib/kokkos/core/src/CMakeLists.txt b/lib/kokkos/core/src/CMakeLists.txt index ab7f3f55c72be040aad805a30aaaf58a14e5636d..a941c5da0c390754a1e47cd4d38c0d142861ca86 100644 --- a/lib/kokkos/core/src/CMakeLists.txt +++ b/lib/kokkos/core/src/CMakeLists.txt @@ -61,6 +61,16 @@ IF(KOKKOS_LEGACY_TRIBITS) #----------------------------------------------------------------------------- + FILE(GLOB HEADERS_HPX HPX/*.hpp) + FILE(GLOB SOURCES_HPX HPX/*.cpp) + + LIST(APPEND HEADERS_PRIVATE ${HEADERS_HPX} ) + LIST(APPEND SOURCES ${SOURCES_HPX} ) + + INSTALL(FILES ${HEADERS_HPX} DESTINATION ${TRILINOS_INCDIR}/HPX/) + + #----------------------------------------------------------------------------- + FILE(GLOB HEADERS_CUDA Cuda/*.hpp) FILE(GLOB SOURCES_CUDA Cuda/*.cpp) diff --git a/lib/kokkos/core/src/Cuda/Kokkos_CudaExec.hpp b/lib/kokkos/core/src/Cuda/Kokkos_CudaExec.hpp deleted file mode 100644 index c31b7f5b5dcfb35687d331d8a53af26021e9f0d7..0000000000000000000000000000000000000000 --- a/lib/kokkos/core/src/Cuda/Kokkos_CudaExec.hpp +++ /dev/null @@ -1,419 +0,0 @@ -/* -//@HEADER -// ************************************************************************ -// -// Kokkos v. 2.0 -// Copyright (2014) Sandia Corporation -// -// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, -// the U.S. Government retains certain rights in this software. -// -// Redistribution and use in source and binary forms, with or without -// modification, are permitted provided that the following conditions are -// met: -// -// 1. Redistributions of source code must retain the above copyright -// notice, this list of conditions and the following disclaimer. -// -// 2. Redistributions in binary form must reproduce the above copyright -// notice, this list of conditions and the following disclaimer in the -// documentation and/or other materials provided with the distribution. -// -// 3. Neither the name of the Corporation nor the names of the -// contributors may be used to endorse or promote products derived from -// this software without specific prior written permission. -// -// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY -// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE -// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR -// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE -// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, -// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, -// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR -// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF -// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING -// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS -// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -// -// Questions? Contact Christian R. Trott (crtrott@sandia.gov) -// -// ************************************************************************ -//@HEADER -*/ - -#ifndef KOKKOS_CUDAEXEC_HPP -#define KOKKOS_CUDAEXEC_HPP - -#include -#ifdef KOKKOS_ENABLE_CUDA - -#include -#include -#include -#include -#include -#include -#include - -//---------------------------------------------------------------------------- -//---------------------------------------------------------------------------- - -namespace Kokkos { -namespace Impl { - -struct CudaTraits { - enum { WarpSize = 32 /* 0x0020 */ }; - enum { WarpIndexMask = 0x001f /* Mask for warpindex */ }; - enum { WarpIndexShift = 5 /* WarpSize == 1 << WarpShift */ }; - - enum { SharedMemoryBanks = 32 /* Compute device 2.0 */ }; - enum { SharedMemoryCapacity = 0x0C000 /* 48k shared / 16k L1 Cache */ }; - enum { SharedMemoryUsage = 0x04000 /* 16k shared / 48k L1 Cache */ }; - - enum { UpperBoundGridCount = 65535 /* Hard upper bound */ }; - enum { ConstantMemoryCapacity = 0x010000 /* 64k bytes */ }; - enum { ConstantMemoryUsage = 0x008000 /* 32k bytes */ }; - enum { ConstantMemoryCache = 0x002000 /* 8k bytes */ }; - - typedef unsigned long - ConstantGlobalBufferType[ ConstantMemoryUsage / sizeof(unsigned long) ]; - - enum { ConstantMemoryUseThreshold = 0x000200 /* 512 bytes */ }; - - KOKKOS_INLINE_FUNCTION static - CudaSpace::size_type warp_count( CudaSpace::size_type i ) - { return ( i + WarpIndexMask ) >> WarpIndexShift ; } - - KOKKOS_INLINE_FUNCTION static - CudaSpace::size_type warp_align( CudaSpace::size_type i ) - { - enum { Mask = ~CudaSpace::size_type( WarpIndexMask ) }; - return ( i + WarpIndexMask ) & Mask ; - } -}; - -//---------------------------------------------------------------------------- - -CudaSpace::size_type cuda_internal_multiprocessor_count(); -CudaSpace::size_type cuda_internal_maximum_warp_count(); -CudaSpace::size_type cuda_internal_maximum_grid_count(); -CudaSpace::size_type cuda_internal_maximum_shared_words(); - -CudaSpace::size_type cuda_internal_maximum_concurrent_block_count(); - -CudaSpace::size_type * cuda_internal_scratch_flags( const CudaSpace::size_type size ); -CudaSpace::size_type * cuda_internal_scratch_space( const CudaSpace::size_type size ); -CudaSpace::size_type * cuda_internal_scratch_unified( const CudaSpace::size_type size ); - -} // namespace Impl -} // namespace Kokkos - -//---------------------------------------------------------------------------- -//---------------------------------------------------------------------------- - -#if defined( __CUDACC__ ) - -/** \brief Access to constant memory on the device */ -#ifdef KOKKOS_ENABLE_CUDA_RELOCATABLE_DEVICE_CODE - -__device__ __constant__ -extern unsigned long kokkos_impl_cuda_constant_memory_buffer[] ; - -#else - -__device__ __constant__ -unsigned long kokkos_impl_cuda_constant_memory_buffer[ Kokkos::Impl::CudaTraits::ConstantMemoryUsage / sizeof(unsigned long) ] ; - -#endif - -namespace Kokkos { -namespace Impl { - void* cuda_resize_scratch_space(std::int64_t bytes, bool force_shrink = false); -} -} - -template< typename T > -inline -__device__ -T * kokkos_impl_cuda_shared_memory() -{ extern __shared__ Kokkos::CudaSpace::size_type sh[]; return (T*) sh ; } - -namespace Kokkos { -namespace Impl { - -//---------------------------------------------------------------------------- -// See section B.17 of Cuda C Programming Guide Version 3.2 -// for discussion of -// __launch_bounds__(maxThreadsPerBlock,minBlocksPerMultiprocessor) -// function qualifier which could be used to improve performance. -//---------------------------------------------------------------------------- -// Maximize L1 cache and minimize shared memory: -// cudaFuncSetCacheConfig(MyKernel, cudaFuncCachePreferL1 ); -// For 2.0 capability: 48 KB L1 and 16 KB shared -//---------------------------------------------------------------------------- - -template< class DriverType> -__global__ -static void cuda_parallel_launch_constant_memory() -{ - const DriverType & driver = - *((const DriverType *) kokkos_impl_cuda_constant_memory_buffer ); - - driver(); -} - -template< class DriverType, unsigned int maxTperB, unsigned int minBperSM > -__global__ -__launch_bounds__(maxTperB, minBperSM) -static void cuda_parallel_launch_constant_memory() -{ - const DriverType & driver = - *((const DriverType *) kokkos_impl_cuda_constant_memory_buffer ); - - driver(); -} - -template< class DriverType> -__global__ -static void cuda_parallel_launch_local_memory( const DriverType driver ) -{ - driver(); -} - -template< class DriverType, unsigned int maxTperB, unsigned int minBperSM > -__global__ -__launch_bounds__(maxTperB, minBperSM) -static void cuda_parallel_launch_local_memory( const DriverType driver ) -{ - driver(); -} - -template < class DriverType - , class LaunchBounds = Kokkos::LaunchBounds<> - , bool Large = ( CudaTraits::ConstantMemoryUseThreshold < sizeof(DriverType) ) > -struct CudaParallelLaunch ; - -template < class DriverType - , unsigned int MaxThreadsPerBlock - , unsigned int MinBlocksPerSM > -struct CudaParallelLaunch< DriverType - , Kokkos::LaunchBounds< MaxThreadsPerBlock - , MinBlocksPerSM > - , true > -{ - inline - CudaParallelLaunch( const DriverType & driver - , const dim3 & grid - , const dim3 & block - , const int shmem - , const cudaStream_t stream = 0 ) - { - if ( (grid.x != 0) && ( ( block.x * block.y * block.z ) != 0 ) ) { - - if ( sizeof( Kokkos::Impl::CudaTraits::ConstantGlobalBufferType ) < - sizeof( DriverType ) ) { - Kokkos::Impl::throw_runtime_exception( std::string("CudaParallelLaunch FAILED: Functor is too large") ); - } - - // Fence before changing settings and copying closure - Kokkos::Cuda::fence(); - - if ( CudaTraits::SharedMemoryCapacity < shmem ) { - Kokkos::Impl::throw_runtime_exception( std::string("CudaParallelLaunch FAILED: shared memory request is too large") ); - } - #ifndef KOKKOS_ARCH_KEPLER - // On Kepler the L1 has no benefit since it doesn't cache reads - else { - CUDA_SAFE_CALL( - cudaFuncSetCacheConfig - ( cuda_parallel_launch_constant_memory - < DriverType, MaxThreadsPerBlock, MinBlocksPerSM > - , ( shmem ? cudaFuncCachePreferShared : cudaFuncCachePreferL1 ) - ) ); - } - #endif - - // Copy functor to constant memory on the device - cudaMemcpyToSymbol( - kokkos_impl_cuda_constant_memory_buffer, &driver, sizeof(DriverType) ); - - KOKKOS_ENSURE_CUDA_LOCK_ARRAYS_ON_DEVICE(); - - // Invoke the driver function on the device - cuda_parallel_launch_constant_memory - < DriverType, MaxThreadsPerBlock, MinBlocksPerSM > - <<< grid , block , shmem , stream >>>(); - -#if defined( KOKKOS_ENABLE_DEBUG_BOUNDS_CHECK ) - CUDA_SAFE_CALL( cudaGetLastError() ); - Kokkos::Cuda::fence(); -#endif - } - } -}; - -template < class DriverType > -struct CudaParallelLaunch< DriverType - , Kokkos::LaunchBounds<> - , true > -{ - inline - CudaParallelLaunch( const DriverType & driver - , const dim3 & grid - , const dim3 & block - , const int shmem - , const cudaStream_t stream = 0 ) - { - if ( (grid.x != 0) && ( ( block.x * block.y * block.z ) != 0 ) ) { - - if ( sizeof( Kokkos::Impl::CudaTraits::ConstantGlobalBufferType ) < - sizeof( DriverType ) ) { - Kokkos::Impl::throw_runtime_exception( std::string("CudaParallelLaunch FAILED: Functor is too large") ); - } - - // Fence before changing settings and copying closure - Kokkos::Cuda::fence(); - - if ( CudaTraits::SharedMemoryCapacity < shmem ) { - Kokkos::Impl::throw_runtime_exception( std::string("CudaParallelLaunch FAILED: shared memory request is too large") ); - } - #ifndef KOKKOS_ARCH_KEPLER - // On Kepler the L1 has no benefit since it doesn't cache reads - else { - CUDA_SAFE_CALL( - cudaFuncSetCacheConfig - ( cuda_parallel_launch_constant_memory< DriverType > - , ( shmem ? cudaFuncCachePreferShared : cudaFuncCachePreferL1 ) - ) ); - } - #endif - - // Copy functor to constant memory on the device - cudaMemcpyToSymbol( - kokkos_impl_cuda_constant_memory_buffer, &driver, sizeof(DriverType) ); - - KOKKOS_ENSURE_CUDA_LOCK_ARRAYS_ON_DEVICE(); - - // Invoke the driver function on the device - cuda_parallel_launch_constant_memory< DriverType > - <<< grid , block , shmem , stream >>>(); - -#if defined( KOKKOS_ENABLE_DEBUG_BOUNDS_CHECK ) - CUDA_SAFE_CALL( cudaGetLastError() ); - Kokkos::Cuda::fence(); -#endif - } - } -}; - -template < class DriverType - , unsigned int MaxThreadsPerBlock - , unsigned int MinBlocksPerSM > -struct CudaParallelLaunch< DriverType - , Kokkos::LaunchBounds< MaxThreadsPerBlock - , MinBlocksPerSM > - , false > -{ - inline - CudaParallelLaunch( const DriverType & driver - , const dim3 & grid - , const dim3 & block - , const int shmem - , const cudaStream_t stream = 0 ) - { - if ( (grid.x != 0) && ( ( block.x * block.y * block.z ) != 0 ) ) { - - if ( sizeof( Kokkos::Impl::CudaTraits::ConstantGlobalBufferType ) < - sizeof( DriverType ) ) { - Kokkos::Impl::throw_runtime_exception( std::string("CudaParallelLaunch FAILED: Functor is too large") ); - } - - if ( CudaTraits::SharedMemoryCapacity < shmem ) { - Kokkos::Impl::throw_runtime_exception( std::string("CudaParallelLaunch FAILED: shared memory request is too large") ); - } - #ifndef KOKKOS_ARCH_KEPLER - // On Kepler the L1 has no benefit since it doesn't cache reads - else { - CUDA_SAFE_CALL( - cudaFuncSetCacheConfig - ( cuda_parallel_launch_local_memory - < DriverType, MaxThreadsPerBlock, MinBlocksPerSM > - , ( shmem ? cudaFuncCachePreferShared : cudaFuncCachePreferL1 ) - ) ); - } - #endif - - KOKKOS_ENSURE_CUDA_LOCK_ARRAYS_ON_DEVICE(); - - // Invoke the driver function on the device - cuda_parallel_launch_local_memory - < DriverType, MaxThreadsPerBlock, MinBlocksPerSM > - <<< grid , block , shmem , stream >>>( driver ); - -#if defined( KOKKOS_ENABLE_DEBUG_BOUNDS_CHECK ) - CUDA_SAFE_CALL( cudaGetLastError() ); - Kokkos::Cuda::fence(); -#endif - } - } -}; - -template < class DriverType > -struct CudaParallelLaunch< DriverType - , Kokkos::LaunchBounds<> - , false > -{ - inline - CudaParallelLaunch( const DriverType & driver - , const dim3 & grid - , const dim3 & block - , const int shmem - , const cudaStream_t stream = 0 ) - { - if ( (grid.x != 0) && ( ( block.x * block.y * block.z ) != 0 ) ) { - - if ( sizeof( Kokkos::Impl::CudaTraits::ConstantGlobalBufferType ) < - sizeof( DriverType ) ) { - Kokkos::Impl::throw_runtime_exception( std::string("CudaParallelLaunch FAILED: Functor is too large") ); - } - - if ( CudaTraits::SharedMemoryCapacity < shmem ) { - Kokkos::Impl::throw_runtime_exception( std::string("CudaParallelLaunch FAILED: shared memory request is too large") ); - } - #ifndef KOKKOS_ARCH_KEPLER - // On Kepler the L1 has no benefit since it doesn't cache reads - else { - CUDA_SAFE_CALL( - cudaFuncSetCacheConfig - ( cuda_parallel_launch_local_memory< DriverType > - , ( shmem ? cudaFuncCachePreferShared : cudaFuncCachePreferL1 ) - ) ); - } - #endif - - KOKKOS_ENSURE_CUDA_LOCK_ARRAYS_ON_DEVICE(); - - // Invoke the driver function on the device - cuda_parallel_launch_local_memory< DriverType > - <<< grid , block , shmem , stream >>>( driver ); - -#if defined( KOKKOS_ENABLE_DEBUG_BOUNDS_CHECK ) - CUDA_SAFE_CALL( cudaGetLastError() ); - Kokkos::Cuda::fence(); -#endif - } - } -}; - -//---------------------------------------------------------------------------- - -} // namespace Impl -} // namespace Kokkos - -//---------------------------------------------------------------------------- -//---------------------------------------------------------------------------- - -#endif /* defined( __CUDACC__ ) */ -#endif /* defined( KOKKOS_ENABLE_CUDA ) */ -#endif /* #ifndef KOKKOS_CUDAEXEC_HPP */ - diff --git a/lib/kokkos/core/src/Cuda/Kokkos_CudaSpace.cpp b/lib/kokkos/core/src/Cuda/Kokkos_CudaSpace.cpp index e13744e32790837c704903946eaddb5549c9dfde..4c9ed47085cc5a30b683d7c43fea75fc259cc89a 100644 --- a/lib/kokkos/core/src/Cuda/Kokkos_CudaSpace.cpp +++ b/lib/kokkos/core/src/Cuda/Kokkos_CudaSpace.cpp @@ -55,7 +55,7 @@ #include #include -#include +//#include #include #if defined(KOKKOS_ENABLE_PROFILING) @@ -183,7 +183,7 @@ void * CudaUVMSpace::allocate( const size_t arg_alloc_size ) const enum { max_uvm_allocations = 65536 }; - Cuda::fence(); + Cuda::impl_static_fence(); if ( arg_alloc_size > 0 ) { Kokkos::Impl::num_uvm_allocations++; @@ -194,7 +194,7 @@ void * CudaUVMSpace::allocate( const size_t arg_alloc_size ) const CUDA_SAFE_CALL( cudaMallocManaged( &ptr, arg_alloc_size , cudaMemAttachGlobal ) ); } - Cuda::fence(); + Cuda::impl_static_fence(); return ptr ; } @@ -217,14 +217,14 @@ void CudaSpace::deallocate( void * const arg_alloc_ptr , const size_t /* arg_all void CudaUVMSpace::deallocate( void * const arg_alloc_ptr , const size_t /* arg_alloc_size */ ) const { - Cuda::fence(); + Cuda::impl_static_fence(); try { if ( arg_alloc_ptr != nullptr ) { Kokkos::Impl::num_uvm_allocations--; CUDA_SAFE_CALL( cudaFree( arg_alloc_ptr ) ); } } catch(...) {} - Cuda::fence(); + Cuda::impl_static_fence(); } void CudaHostPinnedSpace::deallocate( void * const arg_alloc_ptr , const size_t /* arg_alloc_size */ ) const @@ -390,7 +390,7 @@ SharedAllocationRecord< Kokkos::CudaUVMSpace , void >:: { #if defined(KOKKOS_ENABLE_PROFILING) if(Kokkos::Profiling::profileLibraryLoaded()) { - Cuda::fence(); //Make sure I can access the label ... + Cuda::impl_static_fence(); //Make sure I can access the label ... Kokkos::Profiling::deallocateData( Kokkos::Profiling::SpaceHandle(Kokkos::CudaUVMSpace::name()),RecordBase::m_alloc_ptr->m_label, data(),size()); diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Atomic_Intrinsics.hpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Atomic_Intrinsics.hpp new file mode 100644 index 0000000000000000000000000000000000000000..9d4bcbc8cf196f9e198c801f6d6df41d77d44c51 --- /dev/null +++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Atomic_Intrinsics.hpp @@ -0,0 +1,657 @@ +/* +@HEADER +================================================================================ + +ORIGINAL LICENSE +---------------- + +Copyright (c) 2018, NVIDIA Corporation + +Permission is hereby granted, free of charge, to any person obtaining a copy +of this software and associated documentation files (the "Software"), to deal +in the Software without restriction, including without limitation the rights +to use, copy, modify, merge, publish, distribute, sublicense, and/or sell +copies of the Software, and to permit persons to whom the Software is +furnished to do so, subject to the following conditions: + +The above copyright notice and this permission notice shall be included in +all copies or substantial portions of the Software. + +THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR +IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, +FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE +AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER +LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, +OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN +THE SOFTWARE. + +================================================================================ + +LICENSE ASSOCIATED WITH SUBSEQUENT MODIFICATIONS +------------------------------------------------ + +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2019) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +@HEADER +*/ + +#include +#if defined(__CUDA_ARCH__) && defined(KOKKOS_ENABLE_CUDA_ASM_ATOMICS) + +#include + +#ifndef _SIMT_DETAILS_CONFIG +#define _SIMT_DETAILS_CONFIG + +namespace Kokkos { +namespace Impl { + + +#ifndef __simt_scope +// Modification: Kokkos GPU atomics should default to `gpu` scope +#define __simt_scope "gpu" +#endif + +#define __simt_fence_signal_() asm volatile("":::"memory") +#define __simt_fence_sc_() asm volatile("fence.sc." __simt_scope ";":::"memory") +#define __simt_fence_() asm volatile("fence." __simt_scope ";":::"memory") + +#define __simt_load_acquire_8_as_32(ptr,ret) asm volatile("ld.acquire." __simt_scope ".b8 %0, [%1];" : "=r"(ret) : "l"(ptr) : "memory") +#define __simt_load_relaxed_8_as_32(ptr,ret) asm volatile("ld.relaxed." __simt_scope ".b8 %0, [%1];" : "=r"(ret) : "l"(ptr) : "memory") +#define __simt_store_release_8_as_32(ptr,desired) asm volatile("st.release." __simt_scope ".b8 [%0], %1;" :: "l"(ptr), "r"(desired) : "memory") +#define __simt_store_relaxed_8_as_32(ptr,desired) asm volatile("st.relaxed." __simt_scope ".b8 [%0], %1;" :: "l"(ptr), "r"(desired) : "memory") + +#define __simt_load_acquire_16(ptr,ret) asm volatile("ld.acquire." __simt_scope ".b16 %0, [%1];" : "=h"(ret) : "l"(ptr) : "memory") +#define __simt_load_relaxed_16(ptr,ret) asm volatile("ld.relaxed." __simt_scope ".b16 %0, [%1];" : "=h"(ret) : "l"(ptr) : "memory") +#define __simt_store_release_16(ptr,desired) asm volatile("st.release." __simt_scope ".b16 [%0], %1;" :: "l"(ptr), "h"(desired) : "memory") +#define __simt_store_relaxed_16(ptr,desired) asm volatile("st.relaxed." __simt_scope ".b16 [%0], %1;" :: "l"(ptr), "h"(desired) : "memory") + +#define __simt_load_acquire_32(ptr,ret) asm volatile("ld.acquire." __simt_scope ".b32 %0, [%1];" : "=r"(ret) : "l"(ptr) : "memory") +#define __simt_load_relaxed_32(ptr,ret) asm volatile("ld.relaxed." __simt_scope ".b32 %0, [%1];" : "=r"(ret) : "l"(ptr) : "memory") +#define __simt_store_release_32(ptr,desired) asm volatile("st.release." __simt_scope ".b32 [%0], %1;" :: "l"(ptr), "r"(desired) : "memory") +#define __simt_store_relaxed_32(ptr,desired) asm volatile("st.relaxed." __simt_scope ".b32 [%0], %1;" :: "l"(ptr), "r"(desired) : "memory") +#define __simt_exch_release_32(ptr,old,desired) asm volatile("atom.exch.release." __simt_scope ".b32 %0, [%1], %2;" : "=r"(old) : "l"(ptr), "r"(desired) : "memory") +#define __simt_exch_acquire_32(ptr,old,desired) asm volatile("atom.exch.acquire." __simt_scope ".b32 %0, [%1], %2;" : "=r"(old) : "l"(ptr), "r"(desired) : "memory") +#define __simt_exch_acq_rel_32(ptr,old,desired) asm volatile("atom.exch.acq_rel." __simt_scope ".b32 %0, [%1], %2;" : "=r"(old) : "l"(ptr), "r"(desired) : "memory") +#define __simt_exch_relaxed_32(ptr,old,desired) asm volatile("atom.exch.relaxed." __simt_scope ".b32 %0, [%1], %2;" : "=r"(old) : "l"(ptr), "r"(desired) : "memory") +#define __simt_cas_release_32(ptr,old,expected,desired) asm volatile("atom.cas.release." __simt_scope ".b32 %0, [%1], %2, %3;" : "=r"(old) : "l"(ptr), "r"(expected), "r"(desired) : "memory") +#define __simt_cas_acquire_32(ptr,old,expected,desired) asm volatile("atom.cas.acquire." __simt_scope ".b32 %0, [%1], %2, %3;" : "=r"(old) : "l"(ptr), "r"(expected), "r"(desired) : "memory") +#define __simt_cas_acq_rel_32(ptr,old,expected,desired) asm volatile("atom.cas.acq_rel." __simt_scope ".b32 %0, [%1], %2, %3;" : "=r"(old) : "l"(ptr), "r"(expected), "r"(desired) : "memory") +#define __simt_cas_relaxed_32(ptr,old,expected,desired) asm volatile("atom.cas.relaxed." __simt_scope ".b32 %0, [%1], %2, %3;" : "=r"(old) : "l"(ptr), "r"(expected), "r"(desired) : "memory") +#define __simt_add_release_32(ptr,old,addend) asm volatile("atom.add.release." __simt_scope ".u32 %0, [%1], %2;" : "=r"(old) : "l"(ptr), "r"(addend) : "memory") +#define __simt_add_acquire_32(ptr,old,addend) asm volatile("atom.add.acquire." __simt_scope ".u32 %0, [%1], %2;" : "=r"(old) : "l"(ptr), "r"(addend) : "memory") +#define __simt_add_acq_rel_32(ptr,old,addend) asm volatile("atom.add.acq_rel." __simt_scope ".u32 %0, [%1], %2;" : "=r"(old) : "l"(ptr), "r"(addend) : "memory") +#define __simt_add_relaxed_32(ptr,old,addend) asm volatile("atom.add.relaxed." __simt_scope ".u32 %0, [%1], %2;" : "=r"(old) : "l"(ptr), "r"(addend) : "memory") +#define __simt_and_release_32(ptr,old,andend) asm volatile("atom.and.release." __simt_scope ".b32 %0, [%1], %2;" : "=r"(old) : "l"(ptr), "r"(andend) : "memory") +#define __simt_and_acquire_32(ptr,old,andend) asm volatile("atom.and.acquire." __simt_scope ".b32 %0, [%1], %2;" : "=r"(old) : "l"(ptr), "r"(andend) : "memory") +#define __simt_and_acq_rel_32(ptr,old,andend) asm volatile("atom.and.acq_rel." __simt_scope ".b32 %0, [%1], %2;" : "=r"(old) : "l"(ptr), "r"(andend) : "memory") +#define __simt_and_relaxed_32(ptr,old,andend) asm volatile("atom.and.relaxed." __simt_scope ".b32 %0, [%1], %2;" : "=r"(old) : "l"(ptr), "r"(andend) : "memory") +#define __simt_or_release_32(ptr,old,orend) asm volatile("atom.or.release." __simt_scope ".b32 %0, [%1], %2;" : "=r"(old) : "l"(ptr), "r"(orend) : "memory") +#define __simt_or_acquire_32(ptr,old,orend) asm volatile("atom.or.acquire." __simt_scope ".b32 %0, [%1], %2;" : "=r"(old) : "l"(ptr), "r"(orend) : "memory") +#define __simt_or_acq_rel_32(ptr,old,orend) asm volatile("atom.or.acq_rel." __simt_scope ".b32 %0, [%1], %2;" : "=r"(old) : "l"(ptr), "r"(orend) : "memory") +#define __simt_or_relaxed_32(ptr,old,orend) asm volatile("atom.or.relaxed." __simt_scope ".b32 %0, [%1], %2;" : "=r"(old) : "l"(ptr), "r"(orend) : "memory") +#define __simt_xor_release_32(ptr,old,xorend) asm volatile("atom.xor.release." __simt_scope ".b32 %0, [%1], %2;" : "=r"(old) : "l"(ptr), "r"(xorend) : "memory") +#define __simt_xor_acquire_32(ptr,old,xorend) asm volatile("atom.xor.acquire." __simt_scope ".b32 %0, [%1], %2;" : "=r"(old) : "l"(ptr), "r"(xorend) : "memory") +#define __simt_xor_acq_rel_32(ptr,old,xorend) asm volatile("atom.xor.acq_rel." __simt_scope ".b32 %0, [%1], %2;" : "=r"(old) : "l"(ptr), "r"(xorend) : "memory") +#define __simt_xor_relaxed_32(ptr,old,xorend) asm volatile("atom.xor.relaxed." __simt_scope ".b32 %0, [%1], %2;" : "=r"(old) : "l"(ptr), "r"(xorend) : "memory") + +#define __simt_load_acquire_64(ptr,ret) asm volatile("ld.acquire." __simt_scope ".b64 %0, [%1];" : "=l"(ret) : "l"(ptr) : "memory") +#define __simt_load_relaxed_64(ptr,ret) asm volatile("ld.relaxed." __simt_scope ".b64 %0, [%1];" : "=l"(ret) : "l"(ptr) : "memory") +#define __simt_store_release_64(ptr,desired) asm volatile("st.release." __simt_scope ".b64 [%0], %1;" :: "l"(ptr), "l"(desired) : "memory") +#define __simt_store_relaxed_64(ptr,desired) asm volatile("st.relaxed." __simt_scope ".b64 [%0], %1;" :: "l"(ptr), "l"(desired) : "memory") +#define __simt_exch_release_64(ptr,old,desired) asm volatile("atom.exch.release." __simt_scope ".b64 %0, [%1], %2;" : "=l"(old) : "l"(ptr), "l"(desired) : "memory") +#define __simt_exch_acquire_64(ptr,old,desired) asm volatile("atom.exch.acquire." __simt_scope ".b64 %0, [%1], %2;" : "=l"(old) : "l"(ptr), "l"(desired) : "memory") +#define __simt_exch_acq_rel_64(ptr,old,desired) asm volatile("atom.exch.acq_rel." __simt_scope ".b64 %0, [%1], %2;" : "=l"(old) : "l"(ptr), "l"(desired) : "memory") +#define __simt_exch_relaxed_64(ptr,old,desired) asm volatile("atom.exch.relaxed." __simt_scope ".b64 %0, [%1], %2;" : "=l"(old) : "l"(ptr), "l"(desired) : "memory") +#define __simt_cas_release_64(ptr,old,expected,desired) asm volatile("atom.cas.release." __simt_scope ".b64 %0, [%1], %2, %3;" : "=l"(old) : "l"(ptr), "l"(expected), "l"(desired) : "memory") +#define __simt_cas_acquire_64(ptr,old,expected,desired) asm volatile("atom.cas.acquire." __simt_scope ".b64 %0, [%1], %2, %3;" : "=l"(old) : "l"(ptr), "l"(expected), "l"(desired) : "memory") +#define __simt_cas_acq_rel_64(ptr,old,expected,desired) asm volatile("atom.cas.acq_rel." __simt_scope ".b64 %0, [%1], %2, %3;" : "=l"(old) : "l"(ptr), "l"(expected), "l"(desired) : "memory") +#define __simt_cas_relaxed_64(ptr,old,expected,desired) asm volatile("atom.cas.relaxed." __simt_scope ".b64 %0, [%1], %2, %3;" : "=l"(old) : "l"(ptr), "l"(expected), "l"(desired) : "memory") +#define __simt_add_release_64(ptr,old,addend) asm volatile("atom.add.release." __simt_scope ".u64 %0, [%1], %2;" : "=l"(old) : "l"(ptr), "l"(addend) : "memory") +#define __simt_add_acquire_64(ptr,old,addend) asm volatile("atom.add.acquire." __simt_scope ".u64 %0, [%1], %2;" : "=l"(old) : "l"(ptr), "l"(addend) : "memory") +#define __simt_add_acq_rel_64(ptr,old,addend) asm volatile("atom.add.acq_rel." __simt_scope ".u64 %0, [%1], %2;" : "=l"(old) : "l"(ptr), "l"(addend) : "memory") +#define __simt_add_relaxed_64(ptr,old,addend) asm volatile("atom.add.relaxed." __simt_scope ".u64 %0, [%1], %2;" : "=l"(old) : "l"(ptr), "l"(addend) : "memory") +#define __simt_and_release_64(ptr,old,andend) asm volatile("atom.and.release." __simt_scope ".b64 %0, [%1], %2;" : "=l"(old) : "l"(ptr), "l"(andend) : "memory") +#define __simt_and_acquire_64(ptr,old,andend) asm volatile("atom.and.acquire." __simt_scope ".b64 %0, [%1], %2;" : "=l"(old) : "l"(ptr), "l"(andend) : "memory") +#define __simt_and_acq_rel_64(ptr,old,andend) asm volatile("atom.and.acq_rel." __simt_scope ".b64 %0, [%1], %2;" : "=l"(old) : "l"(ptr), "l"(andend) : "memory") +#define __simt_and_relaxed_64(ptr,old,andend) asm volatile("atom.and.relaxed." __simt_scope ".b64 %0, [%1], %2;" : "=l"(old) : "l"(ptr), "l"(andend) : "memory") +#define __simt_or_release_64(ptr,old,orend) asm volatile("atom.or.release." __simt_scope ".b64 %0, [%1], %2;" : "=l"(old) : "l"(ptr), "l"(orend) : "memory") +#define __simt_or_acquire_64(ptr,old,orend) asm volatile("atom.or.acquire." __simt_scope ".b64 %0, [%1], %2;" : "=l"(old) : "l"(ptr), "l"(orend) : "memory") +#define __simt_or_acq_rel_64(ptr,old,orend) asm volatile("atom.or.acq_rel." __simt_scope ".b64 %0, [%1], %2;" : "=l"(old) : "l"(ptr), "l"(orend) : "memory") +#define __simt_or_relaxed_64(ptr,old,orend) asm volatile("atom.or.relaxed." __simt_scope ".b64 %0, [%1], %2;" : "=l"(old) : "l"(ptr), "l"(orend) : "memory") +#define __simt_xor_release_64(ptr,old,xorend) asm volatile("atom.xor.release." __simt_scope ".b64 %0, [%1], %2;" : "=l"(old) : "l"(ptr), "l"(xorend) : "memory") +#define __simt_xor_acquire_64(ptr,old,xorend) asm volatile("atom.xor.acquire." __simt_scope ".b64 %0, [%1], %2;" : "=l"(old) : "l"(ptr), "l"(xorend) : "memory") +#define __simt_xor_acq_rel_64(ptr,old,xorend) asm volatile("atom.xor.acq_rel." __simt_scope ".b64 %0, [%1], %2;" : "=l"(old) : "l"(ptr), "l"(xorend) : "memory") +#define __simt_xor_relaxed_64(ptr,old,xorend) asm volatile("atom.xor.relaxed." __simt_scope ".b64 %0, [%1], %2;" : "=l"(old) : "l"(ptr), "l"(xorend) : "memory") + +#define __simt_nanosleep(timeout) asm volatile("nanosleep.u32 %0;" :: "r"(unsigned(timeout)) : ) + +/* + definitions +*/ + +#ifndef __GCC_ATOMIC_BOOL_LOCK_FREE +#define __GCC_ATOMIC_BOOL_LOCK_FREE 2 +#define __GCC_ATOMIC_CHAR_LOCK_FREE 2 +#define __GCC_ATOMIC_CHAR16_T_LOCK_FREE 2 +#define __GCC_ATOMIC_CHAR32_T_LOCK_FREE 2 +#define __GCC_ATOMIC_WCHAR_T_LOCK_FREE 2 +#define __GCC_ATOMIC_SHORT_LOCK_FREE 2 +#define __GCC_ATOMIC_INT_LOCK_FREE 2 +#define __GCC_ATOMIC_LONG_LOCK_FREE 2 +#define __GCC_ATOMIC_LLONG_LOCK_FREE 2 +#define __GCC_ATOMIC_POINTER_LOCK_FREE 2 +#endif + +#ifndef __ATOMIC_RELAXED +#define __ATOMIC_RELAXED 0 +#define __ATOMIC_CONSUME 1 +#define __ATOMIC_ACQUIRE 2 +#define __ATOMIC_RELEASE 3 +#define __ATOMIC_ACQ_REL 4 +#define __ATOMIC_SEQ_CST 5 +#endif + +inline __device__ int __stronger_order_simt_(int a, int b) { + if (b == __ATOMIC_SEQ_CST) return __ATOMIC_SEQ_CST; + if (b == __ATOMIC_RELAXED) return a; + switch (a) { + case __ATOMIC_SEQ_CST: + case __ATOMIC_ACQ_REL: return a; + case __ATOMIC_CONSUME: + case __ATOMIC_ACQUIRE: if (b != __ATOMIC_ACQUIRE) return __ATOMIC_ACQ_REL; else return __ATOMIC_ACQUIRE; + case __ATOMIC_RELEASE: if (b != __ATOMIC_RELEASE) return __ATOMIC_ACQ_REL; else return __ATOMIC_RELEASE; + case __ATOMIC_RELAXED: return b; + default: assert(0); + } + return __ATOMIC_SEQ_CST; +} + +/* + base +*/ + +#define DO__atomic_load_simt_(bytes, bits) \ +template::type = 0> \ +void __device__ __atomic_load_simt_ (const type *ptr, type *ret, int memorder) { \ + int##bits##_t tmp = 0; \ + switch (memorder) { \ + case __ATOMIC_SEQ_CST: __simt_fence_sc_(); \ + case __ATOMIC_CONSUME: \ + case __ATOMIC_ACQUIRE: __simt_load_acquire_##bits(ptr, tmp); break; \ + case __ATOMIC_RELAXED: __simt_load_relaxed_##bits(ptr, tmp); break; \ + default: assert(0); \ + } \ + memcpy(ret, &tmp, bytes); \ +} +DO__atomic_load_simt_(1,32) +DO__atomic_load_simt_(2,16) +DO__atomic_load_simt_(4,32) +DO__atomic_load_simt_(8,64) + +template +type __device__ __atomic_load_n_simt_(const type *ptr, int memorder) { + type ret; + __atomic_load_simt_(ptr, &ret, memorder); + return ret; +} + +#define DO__atomic_store_simt_(bytes, bits) \ +template::type = 0> \ +void __device__ __atomic_store_simt_ (type *ptr, type *val, int memorder) { \ + int##bits##_t tmp = 0; \ + memcpy(&tmp, val, bytes); \ + switch (memorder) { \ + case __ATOMIC_RELEASE: __simt_store_release_##bits(ptr, tmp); break; \ + case __ATOMIC_SEQ_CST: __simt_fence_sc_(); \ + case __ATOMIC_RELAXED: __simt_store_relaxed_##bits(ptr, tmp); break; \ + default: assert(0); \ + } \ +} +DO__atomic_store_simt_(1,32) +DO__atomic_store_simt_(2,16) +DO__atomic_store_simt_(4,32) +DO__atomic_store_simt_(8,64) + +template +void __device__ __atomic_store_n_simt_(type *ptr, type val, int memorder) { + __atomic_store_simt_(ptr, &val, memorder); +} + +#define DO__atomic_compare_exchange_simt_(bytes, bits) \ +template::type = 0> \ +bool __device__ __atomic_compare_exchange_simt_ (type *ptr, type *expected, const type *desired, bool, int success_memorder, int failure_memorder) { \ + int##bits##_t tmp = 0, old = 0, old_tmp; \ + memcpy(&tmp, desired, bytes); \ + memcpy(&old, expected, bytes); \ + old_tmp = old; \ + switch (__stronger_order_simt_(success_memorder, failure_memorder)) { \ + case __ATOMIC_SEQ_CST: __simt_fence_sc_(); \ + case __ATOMIC_CONSUME: \ + case __ATOMIC_ACQUIRE: __simt_cas_acquire_##bits(ptr, old, old_tmp, tmp); break; \ + case __ATOMIC_ACQ_REL: __simt_cas_acq_rel_##bits(ptr, old, old_tmp, tmp); break; \ + case __ATOMIC_RELEASE: __simt_cas_release_##bits(ptr, old, old_tmp, tmp); break; \ + case __ATOMIC_RELAXED: __simt_cas_relaxed_##bits(ptr, old, old_tmp, tmp); break; \ + default: assert(0); \ + } \ + bool const ret = old == old_tmp; \ + memcpy(expected, &old, bytes); \ + return ret; \ +} +DO__atomic_compare_exchange_simt_(4, 32) +DO__atomic_compare_exchange_simt_(8, 64) + +template::type = 0> \ +bool __device__ __atomic_compare_exchange_simt_(type *ptr, type *expected, const type *desired, bool, int success_memorder, int failure_memorder) { + + using R = typename std::conditional::value, volatile uint32_t, uint32_t>::type; + auto const aligned = (R*)((intptr_t)ptr & ~(sizeof(uint32_t) - 1)); + auto const offset = uint32_t((intptr_t)ptr & (sizeof(uint32_t) - 1)) * 8; + auto const mask = ((1 << sizeof(type)*8) - 1) << offset; + + uint32_t old = *expected << offset, old_value; + while (1) { + old_value = (old & mask) >> offset; + if (old_value != *expected) + break; + uint32_t const attempt = (old & ~mask) | (*desired << offset); + if (__atomic_compare_exchange_simt_ (aligned, &old, &attempt, true, success_memorder, failure_memorder)) + return true; + } + *expected = old_value; + return false; +} + +template +bool __device__ __atomic_compare_exchange_n_simt_(type *ptr, type *expected, type desired, bool weak, int success_memorder, int failure_memorder) { + return __atomic_compare_exchange_simt_(ptr, expected, &desired, weak, success_memorder, failure_memorder); +} + +#define DO__atomic_exchange_simt_(bytes, bits) \ +template::type = 0> \ +void __device__ __atomic_exchange_simt_ (type *ptr, type *val, type *ret, int memorder) { \ + int##bits##_t tmp = 0; \ + memcpy(&tmp, val, bytes); \ + switch (memorder) { \ + case __ATOMIC_SEQ_CST: __simt_fence_sc_(); \ + case __ATOMIC_CONSUME: \ + case __ATOMIC_ACQUIRE: __simt_exch_acquire_##bits(ptr, tmp, tmp); break; \ + case __ATOMIC_ACQ_REL: __simt_exch_acq_rel_##bits(ptr, tmp, tmp); break; \ + case __ATOMIC_RELEASE: __simt_exch_release_##bits(ptr, tmp, tmp); break; \ + case __ATOMIC_RELAXED: __simt_exch_relaxed_##bits(ptr, tmp, tmp); break; \ + default: assert(0); \ + } \ + memcpy(ret, &tmp, bytes); \ +} +DO__atomic_exchange_simt_(4,32) +DO__atomic_exchange_simt_(8,64) + +template::type = 0> +void __device__ __atomic_exchange_simt_ (type *ptr, type *val, type *ret, int memorder) { + + type expected = __atomic_load_n_simt_(ptr, __ATOMIC_RELAXED); + while(!__atomic_compare_exchange_simt_(ptr, &expected, val, true, memorder, memorder)) + ; + *ret = expected; +} + +template +type __device__ __atomic_exchange_n_simt_(type *ptr, type val, int memorder) { + type ret; + __atomic_exchange_simt_(ptr, &val, &ret, memorder); + return ret; +} + +#define DO__atomic_fetch_add_simt_(bytes, bits) \ +template::type = 0> \ +type __device__ __atomic_fetch_add_simt_ (type *ptr, delta val, int memorder) { \ + type ret; \ + switch (memorder) { \ + case __ATOMIC_SEQ_CST: __simt_fence_sc_(); \ + case __ATOMIC_CONSUME: \ + case __ATOMIC_ACQUIRE: __simt_add_acquire_##bits(ptr, ret, val); break; \ + case __ATOMIC_ACQ_REL: __simt_add_acq_rel_##bits(ptr, ret, val); break; \ + case __ATOMIC_RELEASE: __simt_add_release_##bits(ptr, ret, val); break; \ + case __ATOMIC_RELAXED: __simt_add_relaxed_##bits(ptr, ret, val); break; \ + default: assert(0); \ + } \ + return ret; \ +} +DO__atomic_fetch_add_simt_(4, 32) +DO__atomic_fetch_add_simt_(8, 64) + +template::type = 0> +type __device__ __atomic_fetch_add_simt_ (type *ptr, delta val, int memorder) { + + type expected = __atomic_load_n_simt_(ptr, __ATOMIC_RELAXED); + type const desired = expected + val; + while(!__atomic_compare_exchange_simt_(ptr, &expected, &desired, true, memorder, memorder)) + ; + return expected; +} + +#define DO__atomic_fetch_sub_simt_(bytes, bits) \ +template::type = 0> \ +type __device__ __atomic_fetch_sub_simt_ (type *ptr, delta val, int memorder) { \ + type ret; \ + switch (memorder) { \ + case __ATOMIC_SEQ_CST: __simt_fence_sc_(); \ + case __ATOMIC_CONSUME: \ + case __ATOMIC_ACQUIRE: __simt_add_acquire_##bits(ptr, ret, -val); break; \ + case __ATOMIC_ACQ_REL: __simt_add_acq_rel_##bits(ptr, ret, -val); break; \ + case __ATOMIC_RELEASE: __simt_add_release_##bits(ptr, ret, -val); break; \ + case __ATOMIC_RELAXED: __simt_add_relaxed_##bits(ptr, ret, -val); break; \ + default: assert(0); \ + } \ + return ret; \ +} +DO__atomic_fetch_sub_simt_(4,32) +DO__atomic_fetch_sub_simt_(8,64) + +template::type = 0> +type __device__ __atomic_fetch_sub_simt_ (type *ptr, delta val, int memorder) { + + type expected = __atomic_load_n_simt_(ptr, __ATOMIC_RELAXED); + type const desired = expected - val; + while(!__atomic_compare_exchange_simt_(ptr, &expected, &desired, true, memorder, memorder)) + ; + return expected; +} + +#define DO__atomic_fetch_and_simt_(bytes, bits) \ +template::type = 0> \ +type __device__ __atomic_fetch_and_simt_ (type *ptr, type val, int memorder) { \ + type ret; \ + switch (memorder) { \ + case __ATOMIC_SEQ_CST: __simt_fence_sc_(); \ + case __ATOMIC_CONSUME: \ + case __ATOMIC_ACQUIRE: __simt_and_acquire_##bits(ptr, ret, val); break; \ + case __ATOMIC_ACQ_REL: __simt_and_acq_rel_##bits(ptr, ret, val); break; \ + case __ATOMIC_RELEASE: __simt_and_release_##bits(ptr, ret, val); break; \ + case __ATOMIC_RELAXED: __simt_and_relaxed_##bits(ptr, ret, val); break; \ + default: assert(0); \ + } \ + return ret; \ +} +DO__atomic_fetch_and_simt_(4,32) +DO__atomic_fetch_and_simt_(8,64) + +template::type = 0> +type __device__ __atomic_fetch_and_simt_ (type *ptr, delta val, int memorder) { + + type expected = __atomic_load_n_simt_(ptr, __ATOMIC_RELAXED); + type const desired = expected & val; + while(!__atomic_compare_exchange_simt_(ptr, &expected, &desired, true, memorder, memorder)) + ; + return expected; +} + +#define DO__atomic_fetch_xor_simt_(bytes, bits) \ +template::type = 0> \ +type __device__ __atomic_fetch_xor_simt_ (type *ptr, type val, int memorder) { \ + type ret; \ + switch (memorder) { \ + case __ATOMIC_SEQ_CST: __simt_fence_sc_(); \ + case __ATOMIC_CONSUME: \ + case __ATOMIC_ACQUIRE: __simt_xor_acquire_##bits(ptr, ret, val); break; \ + case __ATOMIC_ACQ_REL: __simt_xor_acq_rel_##bits(ptr, ret, val); break; \ + case __ATOMIC_RELEASE: __simt_xor_release_##bits(ptr, ret, val); break; \ + case __ATOMIC_RELAXED: __simt_xor_relaxed_##bits(ptr, ret, val); break; \ + default: assert(0); \ + } \ + return ret; \ +} +DO__atomic_fetch_xor_simt_(4,32) +DO__atomic_fetch_xor_simt_(8,64) + +template::type = 0> +type __device__ __atomic_fetch_xor_simt_ (type *ptr, delta val, int memorder) { + + type expected = __atomic_load_n_simt_(ptr, __ATOMIC_RELAXED); + type const desired = expected ^ val; + while(!__atomic_compare_exchange_simt_(ptr, &expected, &desired, true, memorder, memorder)) + ; + return expected; +} + +#define DO__atomic_fetch_or_simt_(bytes, bits) \ +template::type = 0> \ +type __device__ __atomic_fetch_or_simt_ (type *ptr, type val, int memorder) { \ + type ret; \ + switch (memorder) { \ + case __ATOMIC_SEQ_CST: __simt_fence_sc_(); \ + case __ATOMIC_CONSUME: \ + case __ATOMIC_ACQUIRE: __simt_or_acquire_##bits(ptr, ret, val); break; \ + case __ATOMIC_ACQ_REL: __simt_or_acq_rel_##bits(ptr, ret, val); break; \ + case __ATOMIC_RELEASE: __simt_or_release_##bits(ptr, ret, val); break; \ + case __ATOMIC_RELAXED: __simt_or_relaxed_##bits(ptr, ret, val); break; \ + default: assert(0); \ + } \ + return ret; \ +} +DO__atomic_fetch_or_simt_(4,32) +DO__atomic_fetch_or_simt_(8,64) + +template::type = 0> +type __device__ __atomic_fetch_or_simt_ (type *ptr, delta val, int memorder) { + + type expected = __atomic_load_n_simt_(ptr, __ATOMIC_RELAXED); + type const desired = expected | val; + while(!__atomic_compare_exchange_simt_(ptr, &expected, &desired, true, memorder, memorder)) + ; + return expected; +} + +template +inline bool __device__ __atomic_test_and_set_simt_(type *ptr, int memorder) { + return __atomic_exchange_n_simt_((char*)ptr, (char)1, memorder) == 1; +} +template +inline void __device__ __atomic_clear_simt_(type *ptr, int memorder) { + return __atomic_store_n_simt_((char*)ptr, (char)0, memorder); +} + +inline constexpr __device__ bool __atomic_always_lock_free_simt_ (size_t size, void *) { + return size <= 8; +} +inline __device__ bool __atomic_is_lock_free_simt_(size_t size, void * ptr) { + return __atomic_always_lock_free_simt_(size, ptr); +} + +/* + fences +*/ + +inline void __device__ __atomic_thread_fence_simt(int memorder) { + switch (memorder) { + case __ATOMIC_SEQ_CST: __simt_fence_sc_(); break; + case __ATOMIC_CONSUME: + case __ATOMIC_ACQUIRE: + case __ATOMIC_ACQ_REL: + case __ATOMIC_RELEASE: __simt_fence_(); break; + case __ATOMIC_RELAXED: break; + default: assert(0); + } +} +inline void __device__ __atomic_signal_fence_simt(int memorder) { + __atomic_thread_fence_simt(memorder); +} + +/* + non-volatile +*/ + +template type __device__ __atomic_load_n_simt(const type *ptr, int memorder) { + return __atomic_load_n_simt_(const_cast(ptr), memorder); +} +template void __device__ __atomic_load_simt(const type *ptr, type *ret, int memorder) { + __atomic_load_simt_(const_cast(ptr), ret, memorder); +} +template void __device__ __atomic_store_n_simt(type *ptr, type val, int memorder) { + __atomic_store_n_simt_(const_cast(ptr), val, memorder); +} +template void __device__ __atomic_store_simt(type *ptr, type *val, int memorder) { + __atomic_store_simt_(const_cast(ptr), val, memorder); +} +template type __device__ __atomic_exchange_n_simt(type *ptr, type val, int memorder) { + return __atomic_exchange_n_simt_(const_cast(ptr), val, memorder); +} +template void __device__ __atomic_exchange_simt(type *ptr, type *val, type *ret, int memorder) { + __atomic_exchange_simt_(const_cast(ptr), val, ret, memorder); +} +template bool __device__ __atomic_compare_exchange_n_simt(type *ptr, type *expected, type desired, bool weak, int success_memorder, int failure_memorder) { + return __atomic_compare_exchange_n_simt_(const_cast(ptr), expected, desired, weak, success_memorder, failure_memorder); +} +template bool __device__ __atomic_compare_exchange_simt(type *ptr, type *expected, type *desired, bool weak, int success_memorder, int failure_memorder) { + return __atomic_compare_exchange_simt_(const_cast(ptr), expected, desired, weak, success_memorder, failure_memorder); +} +template type __device__ __atomic_fetch_add_simt(type *ptr, delta val, int memorder) { + return __atomic_fetch_add_simt_(const_cast(ptr), val, memorder); +} +template type __device__ __atomic_fetch_sub_simt(type *ptr, delta val, int memorder) { + return __atomic_fetch_sub_simt_(const_cast(ptr), val, memorder); +} +template type __device__ __atomic_fetch_and_simt(type *ptr, type val, int memorder) { + return __atomic_fetch_and_simt_(const_cast(ptr), val, memorder); +} +template type __device__ __atomic_fetch_xor_simt(type *ptr, type val, int memorder) { + return __atomic_fetch_xor_simt_(const_cast(ptr), val, memorder); +} +template type __device__ __atomic_fetch_or_simt(type *ptr, type val, int memorder) { + return __atomic_fetch_or_simt_(const_cast(ptr), val, memorder); +} +template bool __device__ __atomic_test_and_set_simt(void *ptr, int memorder) { + return __atomic_test_and_set_simt_(const_cast(ptr), memorder); +} +template void __device__ __atomic_clear_simt(void *ptr, int memorder) { + return __atomic_clear_simt_(const_cast(ptr), memorder); +} +inline bool __device__ __atomic_always_lock_free_simt(size_t size, void *ptr) { + return __atomic_always_lock_free_simt_(size, const_cast(ptr)); +} +inline bool __device__ __atomic_is_lock_free_simt(size_t size, void *ptr) { + return __atomic_is_lock_free_simt_(size, const_cast(ptr)); +} + +/* + volatile +*/ + +template type __device__ __atomic_load_n_simt(const volatile type *ptr, int memorder) { + return __atomic_load_n_simt_(const_cast(ptr), memorder); +} +template void __device__ __atomic_load_simt(const volatile type *ptr, type *ret, int memorder) { + __atomic_load_simt_(const_cast(ptr), ret, memorder); +} +template void __device__ __atomic_store_n_simt(volatile type *ptr, type val, int memorder) { + __atomic_store_n_simt_(const_cast(ptr), val, memorder); +} +template void __device__ __atomic_store_simt(volatile type *ptr, type *val, int memorder) { + __atomic_store_simt_(const_cast(ptr), val, memorder); +} +template type __device__ __atomic_exchange_n_simt(volatile type *ptr, type val, int memorder) { + return __atomic_exchange_n_simt_(const_cast(ptr), val, memorder); +} +template void __device__ __atomic_exchange_simt(volatile type *ptr, type *val, type *ret, int memorder) { + __atomic_exchange_simt_(const_cast(ptr), val, ret, memorder); +} +template bool __device__ __atomic_compare_exchange_n_simt(volatile type *ptr, type *expected, type desired, bool weak, int success_memorder, int failure_memorder) { + return __atomic_compare_exchange_n_simt_(const_cast(ptr), expected, desired, weak, success_memorder, failure_memorder); +} +template bool __device__ __atomic_compare_exchange_simt(volatile type *ptr, type *expected, type *desired, bool weak, int success_memorder, int failure_memorder) { + return __atomic_compare_exchange_simt_(const_cast(ptr), expected, desired, weak, success_memorder, failure_memorder); +} +template type __device__ __atomic_fetch_add_simt(volatile type *ptr, delta val, int memorder) { + return __atomic_fetch_add_simt_(const_cast(ptr), val, memorder); +} +template type __device__ __atomic_fetch_sub_simt(volatile type *ptr, delta val, int memorder) { + return __atomic_fetch_sub_simt_(const_cast(ptr), val, memorder); +} +template type __device__ __atomic_fetch_and_simt(volatile type *ptr, type val, int memorder) { + return __atomic_fetch_and_simt_(const_cast(ptr), val, memorder); +} +template type __device__ __atomic_fetch_xor_simt(volatile type *ptr, type val, int memorder) { + return __atomic_fetch_xor_simt_(const_cast(ptr), val, memorder); +} +template type __device__ __atomic_fetch_or_simt(volatile type *ptr, type val, int memorder) { + return __atomic_fetch_or_simt_(const_cast(ptr), val, memorder); +} +template bool __device__ __atomic_test_and_set_simt(volatile void *ptr, int memorder) { + return __atomic_test_and_set_simt_(const_cast(ptr), memorder); +} +template void __device__ __atomic_clear_simt(volatile void *ptr, int memorder) { + return __atomic_clear_simt_(const_cast(ptr), memorder); +} + + + +} // end namespace Impl +} // end namespace Kokkos + +#endif //_SIMT_DETAILS_CONFIG + +#ifndef KOKKOS_SIMT_ATOMIC_BUILTIN_REPLACEMENTS_DEFINED +/* + builtins +*/ + +#define __atomic_load_n __atomic_load_n_simt +#define __atomic_load __atomic_load_simt +#define __atomic_store_n __atomic_store_n_simt +#define __atomic_store __atomic_store_simt +#define __atomic_exchange_n __atomic_exchange_n_simt +#define __atomic_exchange __atomic_exchange_simt +#define __atomic_compare_exchange_n __atomic_compare_exchange_n_simt +#define __atomic_compare_exchange __atomic_compare_exchange_simt +#define __atomic_fetch_add __atomic_fetch_add_simt +#define __atomic_fetch_sub __atomic_fetch_sub_simt +#define __atomic_fetch_and __atomic_fetch_and_simt +#define __atomic_fetch_xor __atomic_fetch_xor_simt +#define __atomic_fetch_or __atomic_fetch_or_simt +#define __atomic_test_and_set __atomic_test_and_set_simt +#define __atomic_clear __atomic_clear_simt +#define __atomic_always_lock_free __atomic_always_lock_free_simt +#define __atomic_is_lock_free __atomic_is_lock_free_simt +#define __atomic_thread_fence __atomic_thread_fence_simt +#define __atomic_signal_fence __atomic_signal_fence_simt + +#define KOKKOS_SIMT_ATOMIC_BUILTIN_REPLACEMENTS_DEFINED + +#endif //__CUDA_ARCH__ && KOKKOS_ENABLE_CUDA_ASM_ATOMICS +#endif // KOKKOS_SIMT_ATOMIC_BUILTIN_REPLACEMENTS_DEFINED diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Atomic_Intrinsics_Restore_Builtins.hpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Atomic_Intrinsics_Restore_Builtins.hpp new file mode 100644 index 0000000000000000000000000000000000000000..bedb1472275cd640b475b393b4f1c52eadf49d05 --- /dev/null +++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Atomic_Intrinsics_Restore_Builtins.hpp @@ -0,0 +1,68 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2019) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#ifdef KOKKOS_SIMT_ATOMIC_BUILTIN_REPLACEMENTS_DEFINED + +#undef __atomic_load_n +#undef __atomic_load +#undef __atomic_store_n +#undef __atomic_store +#undef __atomic_exchange_n +#undef __atomic_exchange +#undef __atomic_compare_exchange_n +#undef __atomic_compare_exchange +#undef __atomic_fetch_add +#undef __atomic_fetch_sub +#undef __atomic_fetch_and +#undef __atomic_fetch_xor +#undef __atomic_fetch_or +#undef __atomic_test_and_set +#undef __atomic_clear +#undef __atomic_always_lock_free +#undef __atomic_is_lock_free +#undef __atomic_thread_fence +#undef __atomic_signal_fence + +#undef KOKKOS_SIMT_ATOMIC_BUILTIN_REPLACEMENTS_DEFINED + +#endif // KOKKOS_SIMT_ATOMIC_BUILTIN_REPLACEMENTS_DEFINED diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Internal.hpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_BlockSize_Deduction.hpp similarity index 69% rename from lib/kokkos/core/src/Cuda/Kokkos_Cuda_Internal.hpp rename to lib/kokkos/core/src/Cuda/Kokkos_Cuda_BlockSize_Deduction.hpp index 145d93ed76b3a0ef4f574bab1c4dd6bfae1ee67d..932bde2b37e8835acab7805c79e4ba2e13ee1337 100644 --- a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Internal.hpp +++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_BlockSize_Deduction.hpp @@ -58,7 +58,68 @@ struct CudaGetMaxBlockSize; template int cuda_get_max_block_size(const typename DriverType::functor_type & f, const size_t vector_length, const size_t shmem_extra_block, const size_t shmem_extra_thread) { - return CudaGetMaxBlockSize::get_block_size(f,vector_length, shmem_extra_block,shmem_extra_thread); + return CudaGetMaxBlockSize::get_block_size(f,vector_length, shmem_extra_block,shmem_extra_thread); +} + +template +int cuda_get_max_block_size(const CudaInternal* cuda_instance, const cudaFuncAttributes& attr, const FunctorType& f, const size_t vector_length, + const size_t shmem_block, const size_t shmem_thread) { + + const int min_blocks_per_sm = LaunchBounds::minBperSM == 0 ? + 1 : LaunchBounds::minBperSM ; + const int max_threads_per_block = LaunchBounds::maxTperB == 0 ? + cuda_instance->m_maxThreadsPerBlock : LaunchBounds::maxTperB ; + + const int regs_per_thread = attr.numRegs; + const int regs_per_sm = cuda_instance->m_regsPerSM; + const int shmem_per_sm = cuda_instance->m_shmemPerSM; + const int max_shmem_per_block = cuda_instance->m_maxShmemPerBlock; + const int max_blocks_per_sm = cuda_instance->m_maxBlocksPerSM; + const int max_threads_per_sm = cuda_instance->m_maxThreadsPerSM; + + int block_size = std::min(attr.maxThreadsPerBlock,max_threads_per_block); + + int functor_shmem = FunctorTeamShmemSize< FunctorType >::value( f , block_size/vector_length ); + int total_shmem = shmem_block + shmem_thread*(block_size/vector_length) + functor_shmem + attr.sharedSizeBytes; + int max_blocks_regs = regs_per_sm/(regs_per_thread*block_size); + int max_blocks_shmem = (total_shmem0?shmem_per_sm/total_shmem:max_blocks_regs):0; + int blocks_per_sm = std::min(max_blocks_regs,max_blocks_shmem); + int threads_per_sm = blocks_per_sm * block_size; + if(threads_per_sm > max_threads_per_sm) { + blocks_per_sm = max_threads_per_sm/block_size; + threads_per_sm = blocks_per_sm * block_size; + } + int opt_block_size = (blocks_per_sm>=min_blocks_per_sm) ? block_size : 0; + int opt_threads_per_sm = threads_per_sm; + //printf("BlockSizeMax: %i Shmem: %i %i %i %i Regs: %i %i Blocks: %i %i Achieved: %i %i Opt: %i %i\n",block_size, + // shmem_per_sm,max_shmem_per_block,functor_shmem,total_shmem, + // regs_per_sm,regs_per_thread,max_blocks_shmem,max_blocks_regs,blocks_per_sm,threads_per_sm,opt_block_size,opt_threads_per_sm); + block_size-=32; + while ((blocks_per_sm==0) && (block_size>=32)) { + functor_shmem = FunctorTeamShmemSize< FunctorType >::value( f , block_size/vector_length ); + total_shmem = shmem_block + shmem_thread*(block_size/vector_length) + functor_shmem + attr.sharedSizeBytes; + max_blocks_regs = regs_per_sm/(regs_per_thread*block_size); + max_blocks_shmem = (total_shmem0?shmem_per_sm/total_shmem:max_blocks_regs):0; + blocks_per_sm = std::min(max_blocks_regs,max_blocks_shmem); + threads_per_sm = blocks_per_sm * block_size; + if(threads_per_sm > max_threads_per_sm) { + blocks_per_sm = max_threads_per_sm/block_size; + threads_per_sm = blocks_per_sm * block_size; + } + if((blocks_per_sm >= min_blocks_per_sm) && (blocks_per_sm <= max_blocks_per_sm)) { + if(threads_per_sm>=opt_threads_per_sm) { + opt_block_size = block_size; + opt_threads_per_sm = threads_per_sm; + } + } + //printf("BlockSizeMax: %i Shmem: %i %i %i %i Regs: %i %i Blocks: %i %i Achieved: %i %i Opt: %i %i\n",block_size, + // shmem_per_sm,max_shmem_per_block,functor_shmem,total_shmem, + // regs_per_sm,regs_per_thread,max_blocks_shmem,max_blocks_regs,blocks_per_sm,threads_per_sm,opt_block_size,opt_threads_per_sm); + block_size-=32; + } + return opt_block_size; } @@ -241,11 +302,71 @@ struct CudaGetOptBlockSize; template int cuda_get_opt_block_size(const typename DriverType::functor_type & f, const size_t vector_length, const size_t shmem_extra_block, const size_t shmem_extra_thread) { - return CudaGetOptBlockSize::get_block_size(f,vector_length,shmem_extra_block,shmem_extra_thread); + return CudaGetOptBlockSize::get_block_size(f,vector_length,shmem_extra_block,shmem_extra_thread); +} + +template +int cuda_get_opt_block_size(const CudaInternal* cuda_instance, const cudaFuncAttributes& attr, const FunctorType& f, const size_t vector_length, + const size_t shmem_block, const size_t shmem_thread) { + + const int min_blocks_per_sm = LaunchBounds::minBperSM == 0 ? + 1 : LaunchBounds::minBperSM ; + const int max_threads_per_block = LaunchBounds::maxTperB == 0 ? + cuda_instance->m_maxThreadsPerBlock : LaunchBounds::maxTperB ; + + const int regs_per_thread = attr.numRegs; + const int regs_per_sm = cuda_instance->m_regsPerSM; + const int shmem_per_sm = cuda_instance->m_shmemPerSM; + const int max_shmem_per_block = cuda_instance->m_maxShmemPerBlock; + const int max_blocks_per_sm = cuda_instance->m_maxBlocksPerSM; + const int max_threads_per_sm = cuda_instance->m_maxThreadsPerSM; + + int block_size = std::min(attr.maxThreadsPerBlock,max_threads_per_block); + + int functor_shmem = FunctorTeamShmemSize< FunctorType >::value( f , block_size/vector_length ); + int total_shmem = shmem_block + shmem_thread*(block_size/vector_length) + functor_shmem + attr.sharedSizeBytes; + int max_blocks_regs = regs_per_sm/(regs_per_thread*block_size); + int max_blocks_shmem = (total_shmem0?shmem_per_sm/total_shmem:max_blocks_regs):0; + int blocks_per_sm = std::min(max_blocks_regs,max_blocks_shmem); + int threads_per_sm = blocks_per_sm * block_size; + if(threads_per_sm > max_threads_per_sm) { + blocks_per_sm = max_threads_per_sm/block_size; + threads_per_sm = blocks_per_sm * block_size; + } + int opt_block_size = (blocks_per_sm>=min_blocks_per_sm) ? block_size : 0; + int opt_threads_per_sm = threads_per_sm; + + block_size-=32; + while ((block_size>=32)) { + functor_shmem = FunctorTeamShmemSize< FunctorType >::value( f , block_size/vector_length ); + total_shmem = shmem_block + shmem_thread*(block_size/vector_length) + functor_shmem + attr.sharedSizeBytes; + max_blocks_regs = regs_per_sm/(regs_per_thread*block_size); + max_blocks_shmem = (total_shmem0?shmem_per_sm/total_shmem:max_blocks_regs):0; + blocks_per_sm = std::min(max_blocks_regs,max_blocks_shmem); + threads_per_sm = blocks_per_sm * block_size; + if(threads_per_sm > max_threads_per_sm) { + blocks_per_sm = max_threads_per_sm/block_size; + threads_per_sm = blocks_per_sm * block_size; + } + if((blocks_per_sm >= min_blocks_per_sm) && (blocks_per_sm <= max_blocks_per_sm)) { + if(threads_per_sm>=opt_threads_per_sm) { + opt_block_size = block_size; + opt_threads_per_sm = threads_per_sm; + } + } + block_size-=32; + } + return opt_block_size; } template -struct CudaGetOptBlockSize,true> { +struct CudaGetOptBlockSize,true> { static int get_block_size(const typename DriverType::functor_type & f, const size_t vector_length, const size_t shmem_extra_block, const size_t shmem_extra_thread) { int blockSize=16; @@ -275,7 +396,7 @@ struct CudaGetOptBlockSize,true> { }; template -struct CudaGetOptBlockSize,false> { +struct CudaGetOptBlockSize,false> { static int get_block_size(const typename DriverType::functor_type & f, const size_t vector_length, const size_t shmem_extra_block, const size_t shmem_extra_thread) { int blockSize=16; @@ -305,7 +426,7 @@ struct CudaGetOptBlockSize,false> { }; template -struct CudaGetOptBlockSize,true> { +struct CudaGetOptBlockSize,true> { static int get_block_size(const typename DriverType::functor_type & f, const size_t vector_length, const size_t shmem_extra_block, const size_t shmem_extra_thread) { int blockSize=16; diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Impl.cpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Instance.cpp similarity index 86% rename from lib/kokkos/core/src/Cuda/Kokkos_Cuda_Impl.cpp rename to lib/kokkos/core/src/Cuda/Kokkos_Cuda_Instance.cpp index 4fd7a9c69e2aa6457606c35e150ba0fa9630ad49..0ca9e3c16050ed300f5240406502d3b93f716308 100644 --- a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Impl.cpp +++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Instance.cpp @@ -50,7 +50,8 @@ #include #include -#include +#include +#include #include #include #include @@ -217,78 +218,6 @@ const CudaInternalDevices & CudaInternalDevices::singleton() } -//---------------------------------------------------------------------------- - -class CudaInternal { -private: - - CudaInternal( const CudaInternal & ); - CudaInternal & operator = ( const CudaInternal & ); - - -public: - - typedef Cuda::size_type size_type ; - - int m_cudaDev ; - int m_cudaArch ; - unsigned m_multiProcCount ; - unsigned m_maxWarpCount ; - unsigned m_maxBlock ; - unsigned m_maxSharedWords ; - uint32_t m_maxConcurrency ; - size_type m_scratchSpaceCount ; - size_type m_scratchFlagsCount ; - size_type m_scratchUnifiedCount ; - size_type m_scratchUnifiedSupported ; - size_type m_streamCount ; - size_type * m_scratchSpace ; - size_type * m_scratchFlags ; - size_type * m_scratchUnified ; - uint32_t * m_scratchConcurrentBitset ; - cudaStream_t * m_stream ; - - static int was_initialized; - static int was_finalized; - - static CudaInternal & singleton(); - - int verify_is_initialized( const char * const label ) const ; - - int is_initialized() const - { return 0 != m_scratchSpace && 0 != m_scratchFlags ; } - - void initialize( int cuda_device_id , int stream_count ); - void finalize(); - - void print_configuration( std::ostream & ) const ; - - ~CudaInternal(); - - CudaInternal() - : m_cudaDev( -1 ) - , m_cudaArch( -1 ) - , m_multiProcCount( 0 ) - , m_maxWarpCount( 0 ) - , m_maxBlock( 0 ) - , m_maxSharedWords( 0 ) - , m_maxConcurrency( 0 ) - , m_scratchSpaceCount( 0 ) - , m_scratchFlagsCount( 0 ) - , m_scratchUnifiedCount( 0 ) - , m_scratchUnifiedSupported( 0 ) - , m_streamCount( 0 ) - , m_scratchSpace( 0 ) - , m_scratchFlags( 0 ) - , m_scratchUnified( 0 ) - , m_scratchConcurrentBitset( 0 ) - , m_stream( 0 ) - {} - - size_type * scratch_space( const size_type size ); - size_type * scratch_flags( const size_type size ); - size_type * scratch_unified( const size_type size ); -}; int CudaInternal::was_initialized = 0; int CudaInternal::was_finalized = 0; @@ -366,8 +295,11 @@ CudaInternal & CudaInternal::singleton() static CudaInternal self ; return self ; } +void CudaInternal::fence() const { + cudaStreamSynchronize(m_stream); +} -void CudaInternal::initialize( int cuda_device_id , int stream_count ) +void CudaInternal::initialize( int cuda_device_id , cudaStream_t stream ) { if ( was_finalized ) Kokkos::abort("Calling Cuda::initialize after Cuda::finalize is illegal\n"); was_initialized = 1; @@ -454,6 +386,15 @@ void CudaInternal::initialize( int cuda_device_id , int stream_count ) m_maxBlock = cudaProp.maxGridSize[0] ; + m_shmemPerSM = cudaProp.sharedMemPerMultiprocessor ; + m_maxShmemPerBlock = cudaProp.sharedMemPerBlock ; + m_regsPerSM = cudaProp.regsPerMultiprocessor ; + m_maxBlocksPerSM = m_cudaArch < 500 ? 16 : ( + m_cudaArch < 750 ? 32 : ( + m_cudaArch == 750 ? 16 : 32)); + m_maxThreadsPerSM = cudaProp.maxThreadsPerMultiProcessor ; + m_maxThreadsPerBlock = cudaProp.maxThreadsPerBlock ; + //---------------------------------- m_scratchUnifiedSupported = cudaProp.unifiedAddressing ; @@ -482,10 +423,9 @@ void CudaInternal::initialize( int cuda_device_id , int stream_count ) // Concurrent bitset for obtaining unique tokens from within // an executing kernel. { - const unsigned max_threads_per_sm = 2048 ; // up to capability 7.0 m_maxConcurrency = - max_threads_per_sm * cudaProp.multiProcessorCount ; + m_maxThreadsPerSM * cudaProp.multiProcessorCount ; const int32_t buffer_bound = Kokkos::Impl::concurrent_bitset::buffer_bound( m_maxConcurrency ); @@ -507,11 +447,6 @@ void CudaInternal::initialize( int cuda_device_id , int stream_count ) } //---------------------------------- - if ( stream_count ) { - m_stream = (cudaStream_t*) ::malloc( stream_count * sizeof(cudaStream_t) ); - m_streamCount = stream_count ; - for ( size_type i = 0 ; i < m_streamCount ; ++i ) m_stream[i] = 0 ; - } } else { @@ -539,7 +474,7 @@ void CudaInternal::initialize( int cuda_device_id , int stream_count ) if( Kokkos::show_warnings() && !cuda_launch_blocking() ) { std::cerr << "Kokkos::Cuda::initialize WARNING: Cuda is allocating into UVMSpace by default" << std::endl; std::cerr << " without setting CUDA_LAUNCH_BLOCKING=1." << std::endl; - std::cerr << " The code must call Cuda::fence() after each kernel" << std::endl; + std::cerr << " The code must call Cuda().fence() after each kernel" << std::endl; std::cerr << " or will likely crash when accessing data on the host." << std::endl; } @@ -568,7 +503,10 @@ void CudaInternal::initialize( int cuda_device_id , int stream_count ) #endif // Init the array for used for arbitrarily sized atomics - Impl::initialize_host_cuda_lock_arrays(); + if(stream == 0) + Impl::initialize_host_cuda_lock_arrays(); + + m_stream = stream; } //---------------------------------------------------------------------------- @@ -578,7 +516,7 @@ enum { sizeScratchGrain = sizeof(ScratchGrain) }; Cuda::size_type * -CudaInternal::scratch_flags( const Cuda::size_type size ) +CudaInternal::scratch_flags( const Cuda::size_type size ) const { if ( verify_is_initialized("scratch_flags") && m_scratchFlagsCount * sizeScratchGrain < size ) { @@ -587,6 +525,9 @@ CudaInternal::scratch_flags( const Cuda::size_type size ) typedef Kokkos::Impl::SharedAllocationRecord< Kokkos::CudaSpace , void > Record ; + if( m_scratchFlags ) + Record::decrement( Record::get_record( m_scratchFlags ) ); + Record * const r = Record::allocate( Kokkos::CudaSpace() , "InternalScratchFlags" , ( sizeof( ScratchGrain ) * m_scratchFlagsCount ) ); @@ -602,7 +543,7 @@ CudaInternal::scratch_flags( const Cuda::size_type size ) } Cuda::size_type * -CudaInternal::scratch_space( const Cuda::size_type size ) +CudaInternal::scratch_space( const Cuda::size_type size ) const { if ( verify_is_initialized("scratch_space") && m_scratchSpaceCount * sizeScratchGrain < size ) { @@ -610,6 +551,9 @@ CudaInternal::scratch_space( const Cuda::size_type size ) typedef Kokkos::Impl::SharedAllocationRecord< Kokkos::CudaSpace , void > Record ; + if( m_scratchSpace ) + Record::decrement( Record::get_record( m_scratchSpace ) ); + Record * const r = Record::allocate( Kokkos::CudaSpace() , "InternalScratchSpace" , ( sizeof( ScratchGrain ) * m_scratchSpaceCount ) ); @@ -623,7 +567,7 @@ CudaInternal::scratch_space( const Cuda::size_type size ) } Cuda::size_type * -CudaInternal::scratch_unified( const Cuda::size_type size ) +CudaInternal::scratch_unified( const Cuda::size_type size ) const { if ( verify_is_initialized("scratch_unified") && m_scratchUnifiedSupported && m_scratchUnifiedCount * sizeScratchGrain < size ) { @@ -632,6 +576,9 @@ CudaInternal::scratch_unified( const Cuda::size_type size ) typedef Kokkos::Impl::SharedAllocationRecord< Kokkos::CudaHostPinnedSpace , void > Record ; + if( m_scratchUnified ) + Record::decrement( Record::get_record( m_scratchUnified ) ); + Record * const r = Record::allocate( Kokkos::CudaHostPinnedSpace() , "InternalScratchUnified" , ( sizeof( ScratchGrain ) * m_scratchUnifiedCount ) ); @@ -644,6 +591,31 @@ CudaInternal::scratch_unified( const Cuda::size_type size ) return m_scratchUnified ; } +Cuda::size_type * +CudaInternal::scratch_functor( const Cuda::size_type size ) const +{ + if ( verify_is_initialized("scratch_functor") && + m_scratchFunctorSize < size ) { + + m_scratchFunctorSize = size ; + + typedef Kokkos::Impl::SharedAllocationRecord< Kokkos::CudaSpace , void > Record ; + + if( m_scratchFunctor ) + Record::decrement( Record::get_record( m_scratchFunctor ) ); + + Record * const r = Record::allocate( Kokkos::CudaSpace() + , "InternalScratchFunctor" + , m_scratchFunctorSize ); + + Record::increment( r ); + + m_scratchFunctor = reinterpret_cast( r->data() ); + } + + return m_scratchFunctor ; +} + //---------------------------------------------------------------------------- void CudaInternal::finalize() @@ -653,13 +625,7 @@ void CudaInternal::finalize() Impl::finalize_host_cuda_lock_arrays(); - if ( m_stream ) { - for ( size_type i = 1 ; i < m_streamCount ; ++i ) { - cudaStreamDestroy( m_stream[i] ); - m_stream[i] = 0 ; - } - ::free( m_stream ); - } + if(m_stream!=0) cudaStreamDestroy(m_stream); typedef Kokkos::Impl::SharedAllocationRecord< CudaSpace > RecordCuda ; typedef Kokkos::Impl::SharedAllocationRecord< CudaHostPinnedSpace > RecordHost ; @@ -668,6 +634,8 @@ void CudaInternal::finalize() RecordCuda::decrement( RecordCuda::get_record( m_scratchSpace ) ); RecordHost::decrement( RecordHost::get_record( m_scratchUnified ) ); RecordCuda::decrement( RecordCuda::get_record( m_scratchConcurrentBitset ) ); + if(m_scratchFunctorSize>0) + RecordCuda::decrement( RecordCuda::get_record( m_scratchFunctor ) ); m_cudaDev = -1 ; m_multiProcCount = 0 ; @@ -713,14 +681,14 @@ Cuda::size_type cuda_internal_maximum_grid_count() Cuda::size_type cuda_internal_maximum_shared_words() { return CudaInternal::singleton().m_maxSharedWords ; } -Cuda::size_type * cuda_internal_scratch_space( const Cuda::size_type size ) -{ return CudaInternal::singleton().scratch_space( size ); } +Cuda::size_type * cuda_internal_scratch_space( const Cuda& instance, const Cuda::size_type size ) +{ return instance.impl_internal_space_instance()->scratch_space( size ); } -Cuda::size_type * cuda_internal_scratch_flags( const Cuda::size_type size ) -{ return CudaInternal::singleton().scratch_flags( size ); } +Cuda::size_type * cuda_internal_scratch_flags( const Cuda& instance, const Cuda::size_type size ) +{ return instance.impl_internal_space_instance()->scratch_flags( size ); } -Cuda::size_type * cuda_internal_scratch_unified( const Cuda::size_type size ) -{ return CudaInternal::singleton().scratch_unified( size ); } +Cuda::size_type * cuda_internal_scratch_unified( const Cuda& instance, const Cuda::size_type size ) +{ return instance.impl_internal_space_instance()->scratch_unified( size ); } } // namespace Impl @@ -749,7 +717,7 @@ void Cuda::initialize( const Cuda::SelectDevice config , size_t num_instances ) void Cuda::impl_initialize( const Cuda::SelectDevice config , size_t num_instances ) #endif { - Impl::CudaInternal::singleton().initialize( config.cuda_device_id , num_instances ); + Impl::CudaInternal::singleton().initialize( config.cuda_device_id , 0 ); #if defined(KOKKOS_ENABLE_PROFILING) Kokkos::Profiling::initialize(); @@ -800,19 +768,17 @@ void Cuda::impl_finalize() } Cuda::Cuda() - : m_device( Impl::CudaInternal::singleton().m_cudaDev ) - , m_stream( 0 ) + : m_space_instance( &Impl::CudaInternal::singleton() ) { Impl::CudaInternal::singleton().verify_is_initialized( "Cuda instance constructor" ); } -Cuda::Cuda( const int instance_id ) - : m_device( Impl::CudaInternal::singleton().m_cudaDev ) - , m_stream( - Impl::CudaInternal::singleton().verify_is_initialized( "Cuda instance constructor" ) - ? Impl::CudaInternal::singleton().m_stream[ instance_id % Impl::CudaInternal::singleton().m_streamCount ] - : 0 ) -{} +Cuda::Cuda(cudaStream_t stream) + : m_space_instance(new Impl::CudaInternal) +{ + Impl::CudaInternal::singleton().verify_is_initialized( "Cuda instance constructor" ); + m_space_instance->initialize(Impl::CudaInternal::singleton().m_cudaDev,stream); +} void Cuda::print_configuration( std::ostream & s , const bool ) { Impl::CudaInternal::singleton().print_configuration( s ); } @@ -823,13 +789,27 @@ bool Cuda::sleep() { return false ; } bool Cuda::wake() { return true ; } #endif -void Cuda::fence() +void Cuda::impl_static_fence() { Kokkos::Impl::cuda_device_synchronize(); } +#ifdef KOKKOS_ENABLE_DEPRECATED_CODE +void Cuda::fence() { + impl_static_fence(); +} +#else +void Cuda::fence() const { + m_space_instance->fence(); +} +#endif + const char* Cuda::name() { return "Cuda"; } +cudaStream_t Cuda::cuda_stream() const { return m_space_instance->m_stream ; } +int Cuda::cuda_device() const { return m_space_instance->m_cudaDev ; } + + } // namespace Kokkos namespace Kokkos { diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Instance.hpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Instance.hpp new file mode 100644 index 0000000000000000000000000000000000000000..f9e333fcf0b954e7f0ceb39ee68f8b74e60574c6 --- /dev/null +++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Instance.hpp @@ -0,0 +1,156 @@ +#ifndef KOKKOS_CUDA_INSTANCE_HPP_ +#define KOKKOS_CUDA_INSTANCE_HPP_ + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +namespace Kokkos { +namespace Impl { + +struct CudaTraits { + enum { WarpSize = 32 /* 0x0020 */ }; + enum { WarpIndexMask = 0x001f /* Mask for warpindex */ }; + enum { WarpIndexShift = 5 /* WarpSize == 1 << WarpShift */ }; + + enum { ConstantMemoryUsage = 0x008000 /* 32k bytes */ }; + enum { ConstantMemoryCache = 0x002000 /* 8k bytes */ }; + enum { KernelArgumentLimit = 0x001000 /* 4k bytes */ }; + + typedef unsigned long + ConstantGlobalBufferType[ ConstantMemoryUsage / sizeof(unsigned long) ]; + +#if defined(KOKKOS_ARCH_VOLTA) || \ + defined(KOKKOS_ARCH_PASCAL) + enum { ConstantMemoryUseThreshold = 0x000200 /* 0 bytes -> always use constant (or global)*/ }; +#else + enum { ConstantMemoryUseThreshold = 0x000200 /* 512 bytes */ }; +#endif + + KOKKOS_INLINE_FUNCTION static + CudaSpace::size_type warp_count( CudaSpace::size_type i ) + { return ( i + WarpIndexMask ) >> WarpIndexShift ; } + + KOKKOS_INLINE_FUNCTION static + CudaSpace::size_type warp_align( CudaSpace::size_type i ) + { + enum { Mask = ~CudaSpace::size_type( WarpIndexMask ) }; + return ( i + WarpIndexMask ) & Mask ; + } +}; + +//---------------------------------------------------------------------------- + +CudaSpace::size_type cuda_internal_multiprocessor_count(); +CudaSpace::size_type cuda_internal_maximum_warp_count(); +CudaSpace::size_type cuda_internal_maximum_grid_count(); +CudaSpace::size_type cuda_internal_maximum_shared_words(); + +CudaSpace::size_type cuda_internal_maximum_concurrent_block_count(); + +CudaSpace::size_type * cuda_internal_scratch_flags( const Cuda&, const CudaSpace::size_type size ); +CudaSpace::size_type * cuda_internal_scratch_space( const Cuda&, const CudaSpace::size_type size ); +CudaSpace::size_type * cuda_internal_scratch_unified( const Cuda&, const CudaSpace::size_type size ); + +} // namespace Impl +} // namespace Kokkos + +//---------------------------------------------------------------------------- +namespace Kokkos { +namespace Impl { + +class CudaInternal { +private: + + CudaInternal( const CudaInternal & ); + CudaInternal & operator = ( const CudaInternal & ); + + +public: + + typedef Cuda::size_type size_type ; + + int m_cudaDev ; + + // Device Properties + int m_cudaArch ; + unsigned m_multiProcCount ; + unsigned m_maxWarpCount ; + unsigned m_maxBlock ; + unsigned m_maxSharedWords ; + uint32_t m_maxConcurrency ; + int m_shmemPerSM ; + int m_maxShmemPerBlock ; + int m_regsPerSM ; + int m_maxBlocksPerSM ; + int m_maxThreadsPerSM ; + int m_maxThreadsPerBlock ; + + mutable size_type m_scratchSpaceCount ; + mutable size_type m_scratchFlagsCount ; + mutable size_type m_scratchUnifiedCount ; + mutable size_type m_scratchFunctorSize ; + size_type m_scratchUnifiedSupported ; + size_type m_streamCount ; + mutable size_type * m_scratchSpace ; + mutable size_type * m_scratchFlags ; + mutable size_type * m_scratchUnified ; + mutable size_type * m_scratchFunctor ; + uint32_t * m_scratchConcurrentBitset ; + cudaStream_t m_stream ; + + static int was_initialized; + static int was_finalized; + + static CudaInternal & singleton(); + + int verify_is_initialized( const char * const label ) const ; + + int is_initialized() const + { return 0 != m_scratchSpace && 0 != m_scratchFlags ; } + + void initialize( int cuda_device_id , cudaStream_t stream = 0 ); + void finalize(); + + void print_configuration( std::ostream & ) const ; + + void fence() const ; + + ~CudaInternal(); + + CudaInternal() + : m_cudaDev( -1 ) + , m_cudaArch( -1 ) + , m_multiProcCount( 0 ) + , m_maxWarpCount( 0 ) + , m_maxBlock( 0 ) + , m_maxSharedWords( 0 ) + , m_maxConcurrency( 0 ) + , m_shmemPerSM( 0 ) + , m_maxShmemPerBlock( 0 ) + , m_regsPerSM( 0 ) + , m_maxBlocksPerSM( 0 ) + , m_maxThreadsPerSM( 0 ) + , m_maxThreadsPerBlock( 0 ) + , m_scratchSpaceCount( 0 ) + , m_scratchFlagsCount( 0 ) + , m_scratchUnifiedCount( 0 ) + , m_scratchFunctorSize( 0 ) + , m_scratchUnifiedSupported( 0 ) + , m_streamCount( 0 ) + , m_scratchSpace( 0 ) + , m_scratchFlags( 0 ) + , m_scratchUnified( 0 ) + , m_scratchFunctor( 0 ) + , m_scratchConcurrentBitset( 0 ) + , m_stream( 0 ) + {} + + size_type * scratch_space( const size_type size ) const ; + size_type * scratch_flags( const size_type size ) const ; + size_type * scratch_unified( const size_type size ) const ; + size_type * scratch_functor( const size_type size ) const ; +}; + +} // Namespace Impl +} // Namespace Kokkos +#endif diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_KernelLaunch.hpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_KernelLaunch.hpp new file mode 100644 index 0000000000000000000000000000000000000000..2ec868c1f173d451444341362bfe665aae3a0929 --- /dev/null +++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_KernelLaunch.hpp @@ -0,0 +1,579 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#ifndef KOKKOS_CUDAEXEC_HPP +#define KOKKOS_CUDAEXEC_HPP + +#include +#ifdef KOKKOS_ENABLE_CUDA + +#include +#include +#include +#include +#include +#include +#include +#include + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +#if defined( __CUDACC__ ) + +/** \brief Access to constant memory on the device */ +#ifdef KOKKOS_ENABLE_CUDA_RELOCATABLE_DEVICE_CODE + +__device__ __constant__ +extern unsigned long kokkos_impl_cuda_constant_memory_buffer[] ; + +#else + +__device__ __constant__ +unsigned long kokkos_impl_cuda_constant_memory_buffer[ Kokkos::Impl::CudaTraits::ConstantMemoryUsage / sizeof(unsigned long) ] ; + +#endif + +namespace Kokkos { +namespace Impl { + void* cuda_resize_scratch_space(std::int64_t bytes, bool force_shrink = false); +} +} + +template< typename T > +inline +__device__ +T * kokkos_impl_cuda_shared_memory() +{ extern __shared__ Kokkos::CudaSpace::size_type sh[]; return (T*) sh ; } + +namespace Kokkos { +namespace Impl { + +//---------------------------------------------------------------------------- +// See section B.17 of Cuda C Programming Guide Version 3.2 +// for discussion of +// __launch_bounds__(maxThreadsPerBlock,minBlocksPerMultiprocessor) +// function qualifier which could be used to improve performance. +//---------------------------------------------------------------------------- +// Maximize L1 cache and minimize shared memory: +// cudaFuncSetCacheConfig(MyKernel, cudaFuncCachePreferL1 ); +// For 2.0 capability: 48 KB L1 and 16 KB shared +//---------------------------------------------------------------------------- + +template< class DriverType> +__global__ +static void cuda_parallel_launch_constant_memory() +{ + const DriverType & driver = + *((const DriverType *) kokkos_impl_cuda_constant_memory_buffer ); + + driver(); +} + +template< class DriverType, unsigned int maxTperB, unsigned int minBperSM > +__global__ +__launch_bounds__(maxTperB, minBperSM) +static void cuda_parallel_launch_constant_memory() +{ + const DriverType & driver = + *((const DriverType *) kokkos_impl_cuda_constant_memory_buffer ); + + driver(); +} + +template< class DriverType> +__global__ +static void cuda_parallel_launch_local_memory( const DriverType driver ) +{ + driver(); +} + +template< class DriverType, unsigned int maxTperB, unsigned int minBperSM > +__global__ +__launch_bounds__(maxTperB, minBperSM) +static void cuda_parallel_launch_local_memory( const DriverType driver ) +{ + driver(); +} + +template< class DriverType> +__global__ +static void cuda_parallel_launch_global_memory( const DriverType* driver ) +{ + driver->operator()(); +} + +template< class DriverType, unsigned int maxTperB, unsigned int minBperSM > +__global__ +__launch_bounds__(maxTperB, minBperSM) +static void cuda_parallel_launch_global_memory( const DriverType* driver ) +{ + driver->operator()(); +} + +template< class DriverType> +__global__ +static void cuda_parallel_launch_constant_or_global_memory( const DriverType* driver_ptr ) +{ + const DriverType & driver = driver_ptr!=NULL ? *driver_ptr : + *((const DriverType *) kokkos_impl_cuda_constant_memory_buffer ); + + driver(); +} + +template< class DriverType, unsigned int maxTperB, unsigned int minBperSM > +__global__ +__launch_bounds__(maxTperB, minBperSM) +static void cuda_parallel_launch_constant_or_global_memory( const DriverType* driver_ptr ) +{ + const DriverType & driver = driver_ptr!=NULL ? *driver_ptr : + *((const DriverType *) kokkos_impl_cuda_constant_memory_buffer ); + + driver(); +} + +template< class DriverType > +struct DeduceCudaLaunchMechanism { + constexpr static const Kokkos::Experimental::WorkItemProperty::HintLightWeight_t light_weight = Kokkos::Experimental::WorkItemProperty::HintLightWeight; + constexpr static const Kokkos::Experimental::WorkItemProperty::HintHeavyWeight_t heavy_weight = Kokkos::Experimental::WorkItemProperty::HintHeavyWeight ; + constexpr static const typename DriverType::Policy::work_item_property property = typename DriverType::Policy::work_item_property(); + + static constexpr const Experimental::CudaLaunchMechanism valid_launch_mechanism = + // BuildValidMask + (sizeof(DriverType) + , Experimental::CudaLaunchMechanism LaunchMechanism = + DeduceCudaLaunchMechanism::launch_mechanism > +struct CudaParallelLaunch ; + +template < class DriverType + , unsigned int MaxThreadsPerBlock + , unsigned int MinBlocksPerSM> +struct CudaParallelLaunch< DriverType + , Kokkos::LaunchBounds< MaxThreadsPerBlock + , MinBlocksPerSM > + , Experimental::CudaLaunchMechanism::ConstantMemory> +{ + static_assert(sizeof(DriverType)m_maxShmemPerBlock < shmem ) { + Kokkos::Impl::throw_runtime_exception( std::string("CudaParallelLaunch FAILED: shared memory request is too large") ); + } + #ifndef KOKKOS_ARCH_KEPLER + // On Kepler the L1 has no benefit since it doesn't cache reads + else { + CUDA_SAFE_CALL( + cudaFuncSetCacheConfig + ( cuda_parallel_launch_constant_memory + < DriverType, MaxThreadsPerBlock, MinBlocksPerSM > + , ( prefer_shmem ? cudaFuncCachePreferShared : cudaFuncCachePreferL1 ) + ) ); + } + #endif + + // Copy functor to constant memory on the device + cudaMemcpyToSymbolAsync( + kokkos_impl_cuda_constant_memory_buffer, &driver, sizeof(DriverType), 0, cudaMemcpyHostToDevice, cudaStream_t(cuda_instance->m_stream)); + + KOKKOS_ENSURE_CUDA_LOCK_ARRAYS_ON_DEVICE(); + + // Invoke the driver function on the device + cuda_parallel_launch_constant_memory + < DriverType, MaxThreadsPerBlock, MinBlocksPerSM > + <<< grid , block , shmem , cuda_instance->m_stream >>>(); + +#if defined( KOKKOS_ENABLE_DEBUG_BOUNDS_CHECK ) + CUDA_SAFE_CALL( cudaGetLastError() ); + Kokkos::Cuda().fence(); +#endif + } + } + + static cudaFuncAttributes get_cuda_func_attributes() { + cudaFuncAttributes attr; + cudaFuncGetAttributes(&attr,cuda_parallel_launch_constant_memory + < DriverType, MaxThreadsPerBlock, MinBlocksPerSM >); + return attr; + } +}; + +template < class DriverType> +struct CudaParallelLaunch< DriverType + , Kokkos::LaunchBounds<0,0> + , Experimental::CudaLaunchMechanism::ConstantMemory > +{ + static_assert(sizeof(DriverType)m_maxShmemPerBlock < shmem ) { + Kokkos::Impl::throw_runtime_exception( std::string("CudaParallelLaunch FAILED: shared memory request is too large") ); + } + #ifndef KOKKOS_ARCH_KEPLER + // On Kepler the L1 has no benefit since it doesn't cache reads + else { + CUDA_SAFE_CALL( + cudaFuncSetCacheConfig + ( cuda_parallel_launch_constant_memory< DriverType > + , ( prefer_shmem ? cudaFuncCachePreferShared : cudaFuncCachePreferL1 ) + ) ); + } + #endif + + // Copy functor to constant memory on the device + cudaMemcpyToSymbolAsync( + kokkos_impl_cuda_constant_memory_buffer, &driver, sizeof(DriverType), 0, cudaMemcpyHostToDevice, cudaStream_t(cuda_instance->m_stream)); + + KOKKOS_ENSURE_CUDA_LOCK_ARRAYS_ON_DEVICE(); + + // Invoke the driver function on the device + cuda_parallel_launch_constant_memory< DriverType > + <<< grid , block , shmem , cuda_instance->m_stream >>>(); + +#if defined( KOKKOS_ENABLE_DEBUG_BOUNDS_CHECK ) + CUDA_SAFE_CALL( cudaGetLastError() ); + Kokkos::Cuda().fence(); +#endif + } + } + + static cudaFuncAttributes get_cuda_func_attributes() { + cudaFuncAttributes attr; + cudaFuncGetAttributes(&attr,cuda_parallel_launch_constant_memory + < DriverType >); + return attr; + } +}; + +template < class DriverType + , unsigned int MaxThreadsPerBlock + , unsigned int MinBlocksPerSM > +struct CudaParallelLaunch< DriverType + , Kokkos::LaunchBounds< MaxThreadsPerBlock + , MinBlocksPerSM > + , Experimental::CudaLaunchMechanism::LocalMemory > +{ + static_assert(sizeof(DriverType)m_maxShmemPerBlock < shmem ) { + Kokkos::Impl::throw_runtime_exception( std::string("CudaParallelLaunch FAILED: shared memory request is too large") ); + } + #ifndef KOKKOS_ARCH_KEPLER + // On Kepler the L1 has no benefit since it doesn't cache reads + else { + CUDA_SAFE_CALL( + cudaFuncSetCacheConfig + ( cuda_parallel_launch_local_memory + < DriverType, MaxThreadsPerBlock, MinBlocksPerSM > + , ( prefer_shmem ? cudaFuncCachePreferShared : cudaFuncCachePreferL1 ) + ) ); + } + #endif + + KOKKOS_ENSURE_CUDA_LOCK_ARRAYS_ON_DEVICE(); + + // Invoke the driver function on the device + cuda_parallel_launch_local_memory + < DriverType, MaxThreadsPerBlock, MinBlocksPerSM > + <<< grid , block , shmem , cuda_instance->m_stream >>>( driver ); + +#if defined( KOKKOS_ENABLE_DEBUG_BOUNDS_CHECK ) + CUDA_SAFE_CALL( cudaGetLastError() ); + Kokkos::Cuda().fence(); +#endif + } + } + + static cudaFuncAttributes get_cuda_func_attributes() { + cudaFuncAttributes attr; + cudaFuncGetAttributes(&attr,cuda_parallel_launch_local_memory + < DriverType, MaxThreadsPerBlock, MinBlocksPerSM >); + return attr; + } +}; + +template < class DriverType> +struct CudaParallelLaunch< DriverType + , Kokkos::LaunchBounds<0,0> + , Experimental::CudaLaunchMechanism::LocalMemory > +{ + static_assert(sizeof(DriverType)m_maxShmemPerBlock < shmem ) { + Kokkos::Impl::throw_runtime_exception( std::string("CudaParallelLaunch FAILED: shared memory request is too large") ); + } + #ifndef KOKKOS_ARCH_KEPLER + // On Kepler the L1 has no benefit since it doesn't cache reads + else { + CUDA_SAFE_CALL( + cudaFuncSetCacheConfig + ( cuda_parallel_launch_local_memory< DriverType > + , ( prefer_shmem ? cudaFuncCachePreferShared : cudaFuncCachePreferL1 ) + ) ); + } + #endif + + KOKKOS_ENSURE_CUDA_LOCK_ARRAYS_ON_DEVICE(); + + // Invoke the driver function on the device + cuda_parallel_launch_local_memory< DriverType > + <<< grid , block , shmem , cuda_instance->m_stream >>>( driver ); + +#if defined( KOKKOS_ENABLE_DEBUG_BOUNDS_CHECK ) + CUDA_SAFE_CALL( cudaGetLastError() ); + Kokkos::Cuda().fence(); +#endif + } + } + + static cudaFuncAttributes get_cuda_func_attributes() { + cudaFuncAttributes attr; + cudaFuncGetAttributes(&attr,cuda_parallel_launch_local_memory + < DriverType >); + return attr; + } +}; + +template < class DriverType + , unsigned int MaxThreadsPerBlock + , unsigned int MinBlocksPerSM> +struct CudaParallelLaunch< DriverType + , Kokkos::LaunchBounds< MaxThreadsPerBlock + , MinBlocksPerSM> + , Experimental::CudaLaunchMechanism::GlobalMemory > +{ + inline + CudaParallelLaunch( const DriverType & driver + , const dim3 & grid + , const dim3 & block + , const int shmem + , CudaInternal* cuda_instance + , const bool prefer_shmem ) + { + if ( (grid.x != 0) && ( ( block.x * block.y * block.z ) != 0 ) ) { + + if ( cuda_instance->m_maxShmemPerBlock < shmem ) { + Kokkos::Impl::throw_runtime_exception( std::string("CudaParallelLaunch FAILED: shared memory request is too large") ); + } + #ifndef KOKKOS_ARCH_KEPLER + // On Kepler the L1 has no benefit since it doesn't cache reads + else { + CUDA_SAFE_CALL( + cudaFuncSetCacheConfig + ( cuda_parallel_launch_global_memory + < DriverType, MaxThreadsPerBlock, MinBlocksPerSM > + , ( prefer_shmem ? cudaFuncCachePreferShared : cudaFuncCachePreferL1 ) + ) ); + } + #endif + + KOKKOS_ENSURE_CUDA_LOCK_ARRAYS_ON_DEVICE(); + + DriverType* driver_ptr = NULL; + driver_ptr = reinterpret_cast(cuda_instance->scratch_functor(sizeof(DriverType))); + cudaMemcpyAsync(driver_ptr,&driver, sizeof(DriverType), cudaMemcpyDefault, cuda_instance->m_stream); + + // Invoke the driver function on the device + cuda_parallel_launch_global_memory + < DriverType, MaxThreadsPerBlock, MinBlocksPerSM > + <<< grid , block , shmem , cuda_instance->m_stream >>>( driver_ptr ); + +#if defined( KOKKOS_ENABLE_DEBUG_BOUNDS_CHECK ) + CUDA_SAFE_CALL( cudaGetLastError() ); + Kokkos::Cuda().fence(); +#endif + } + } + static cudaFuncAttributes get_cuda_func_attributes() { + cudaFuncAttributes attr; + cudaFuncGetAttributes(&attr,cuda_parallel_launch_global_memory + < DriverType, MaxThreadsPerBlock, MinBlocksPerSM >); + return attr; + } + +}; + +template < class DriverType> +struct CudaParallelLaunch< DriverType + , Kokkos::LaunchBounds<0,0> + , Experimental::CudaLaunchMechanism::GlobalMemory > +{ + inline + CudaParallelLaunch( const DriverType & driver + , const dim3 & grid + , const dim3 & block + , const int shmem + , CudaInternal* cuda_instance + , const bool prefer_shmem) + { + if ( (grid.x != 0) && ( ( block.x * block.y * block.z ) != 0 ) ) { + + if ( cuda_instance->m_maxShmemPerBlock < shmem ) { + Kokkos::Impl::throw_runtime_exception( std::string("CudaParallelLaunch FAILED: shared memory request is too large") ); + } + #ifndef KOKKOS_ARCH_KEPLER + // On Kepler the L1 has no benefit since it doesn't cache reads + else { + CUDA_SAFE_CALL( + cudaFuncSetCacheConfig + ( cuda_parallel_launch_global_memory< DriverType > + , ( prefer_shmem ? cudaFuncCachePreferShared : cudaFuncCachePreferL1 ) + ) ); + } + #endif + + KOKKOS_ENSURE_CUDA_LOCK_ARRAYS_ON_DEVICE(); + + DriverType* driver_ptr = NULL; + driver_ptr = reinterpret_cast(cuda_instance->scratch_functor(sizeof(DriverType))); + cudaMemcpyAsync(driver_ptr,&driver, sizeof(DriverType), cudaMemcpyDefault, cuda_instance->m_stream); + + cuda_parallel_launch_global_memory< DriverType > + <<< grid , block , shmem , cuda_instance->m_stream >>>( driver_ptr ); + +#if defined( KOKKOS_ENABLE_DEBUG_BOUNDS_CHECK ) + CUDA_SAFE_CALL( cudaGetLastError() ); + Kokkos::Cuda().fence(); +#endif + } + } + + static cudaFuncAttributes get_cuda_func_attributes() { + cudaFuncAttributes attr; + cudaFuncGetAttributes(&attr,cuda_parallel_launch_global_memory + < DriverType >); + return attr; + } +}; +//---------------------------------------------------------------------------- + +} // namespace Impl +} // namespace Kokkos + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +#endif /* defined( __CUDACC__ ) */ +#endif /* defined( KOKKOS_ENABLE_CUDA ) */ +#endif /* #ifndef KOKKOS_CUDAEXEC_HPP */ + diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Parallel.hpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Parallel.hpp index 665d0732a74863b3d245ee4fee8a740f9a0e4812..c05fbcc6c1b40dd6d0f30fcdaeca6fa1293ecc58 100644 --- a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Parallel.hpp +++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Parallel.hpp @@ -55,9 +55,9 @@ #include #include -#include +#include #include -#include +#include #include #include #include @@ -73,6 +73,9 @@ //---------------------------------------------------------------------------- namespace Kokkos { + +extern bool show_warnings() noexcept; + namespace Impl { template< class ... Properties > @@ -85,10 +88,14 @@ public: typedef PolicyTraits traits; + template< class ExecSpace, class ... OtherProperties > + friend class TeamPolicyInternal; + private: enum { MAX_WARP = 8 }; + typename traits::execution_space m_space; int m_league_size ; int m_team_size ; int m_vector_length ; @@ -101,6 +108,19 @@ public: //! Execution space of this execution policy typedef Kokkos::Cuda execution_space ; + template + TeamPolicyInternal( const TeamPolicyInternal& p ) { + m_league_size = p.m_league_size; + m_team_size = p.m_team_size; + m_vector_length = p.m_vector_length; + m_team_scratch_size[0] = p.m_team_scratch_size[0]; + m_team_scratch_size[1] = p.m_team_scratch_size[1]; + m_thread_scratch_size[0] = p.m_thread_scratch_size[0]; + m_thread_scratch_size[1] = p.m_thread_scratch_size[1]; + m_chunk_size = p.m_chunk_size; + m_space = p.m_space; + } + TeamPolicyInternal& operator = (const TeamPolicyInternal& p) { m_league_size = p.m_league_size; m_team_size = p.m_team_size; @@ -110,6 +130,7 @@ public: m_thread_scratch_size[0] = p.m_thread_scratch_size[0]; m_thread_scratch_size[1] = p.m_thread_scratch_size[1]; m_chunk_size = p.m_chunk_size; + m_space = p.m_space; return *this; } @@ -117,7 +138,7 @@ public: #ifdef KOKKOS_ENABLE_DEPRECATED_CODE template< class FunctorType > - inline static + static inline int team_size_max( const FunctorType & functor ) { int n = MAX_WARP * Impl::CudaTraits::WarpSize ; @@ -128,7 +149,7 @@ public: /* for team reduce */ + ( n + 2 ) * sizeof(double) /* for team shared */ + Impl::FunctorTeamShmemSize< FunctorType >::value( functor , n ); - if ( shmem_size < Impl::CudaTraits::SharedMemoryCapacity ) break ; + if ( shmem_size < typename traits::execution_space().impl_internal_space_instance()->m_maxShmemPerBlock ) break ; } return n ; @@ -138,7 +159,10 @@ public: template int team_size_max( const FunctorType& f, const ParallelForTag& ) const { typedef Impl::ParallelFor< FunctorType , TeamPolicy > closure_type; - int block_size = Kokkos::Impl::cuda_get_max_block_size< closure_type, typename traits::launch_bounds >( f ,(size_t) vector_length(), + cudaFuncAttributes attr = CudaParallelLaunch< closure_type, typename traits::launch_bounds >:: + get_cuda_func_attributes(); + int block_size = Kokkos::Impl::cuda_get_max_block_size< FunctorType, typename traits::launch_bounds >( + space().impl_internal_space_instance(),attr,f ,(size_t) vector_length(), (size_t) team_scratch_size(0) + 2*sizeof(double), (size_t) thread_scratch_size(0) + sizeof(double) ); return block_size/vector_length(); } @@ -150,7 +174,10 @@ public: typedef Impl::ParallelReduce< FunctorType , TeamPolicy, reducer_type > closure_type; typedef Impl::FunctorValueTraits< FunctorType , typename traits::work_tag > functor_value_traits; - int block_size = Kokkos::Impl::cuda_get_max_block_size< closure_type, typename traits::launch_bounds >( f ,(size_t) vector_length(), + cudaFuncAttributes attr = CudaParallelLaunch< closure_type, typename traits::launch_bounds >:: + get_cuda_func_attributes(); + int block_size = Kokkos::Impl::cuda_get_max_block_size< FunctorType, typename traits::launch_bounds >( + space().impl_internal_space_instance(),attr,f ,(size_t) vector_length(), (size_t) team_scratch_size(0) + 2*sizeof(double), (size_t) thread_scratch_size(0) + sizeof(double) + ((functor_value_traits::StaticValueSize!=0)?0:functor_value_traits::value_size( f ))); @@ -178,7 +205,11 @@ public: template int team_size_recommended( const FunctorType& f, const ParallelForTag& ) const { typedef Impl::ParallelFor< FunctorType , TeamPolicy > closure_type; - int block_size = Kokkos::Impl::cuda_get_opt_block_size< closure_type, typename traits::launch_bounds >( f ,(size_t) vector_length(), + cudaFuncAttributes attr = CudaParallelLaunch< closure_type, typename traits::launch_bounds >:: + get_cuda_func_attributes(); + const int block_size = Kokkos::Impl::cuda_get_opt_block_size< FunctorType, typename traits::launch_bounds>( + space().impl_internal_space_instance(), + attr, f , (size_t) vector_length(), (size_t) team_scratch_size(0) + 2*sizeof(double), (size_t) thread_scratch_size(0) + sizeof(double)); return block_size/vector_length(); } @@ -190,10 +221,18 @@ public: typedef Impl::ParallelReduce< FunctorType , TeamPolicy, reducer_type > closure_type; typedef Impl::FunctorValueTraits< FunctorType , typename traits::work_tag > functor_value_traits; - int block_size = Kokkos::Impl::cuda_get_opt_block_size< closure_type, typename traits::launch_bounds >( f ,(size_t) vector_length(), + cudaFuncAttributes attr = CudaParallelLaunch< closure_type, typename traits::launch_bounds >:: + get_cuda_func_attributes(); + const int block_size = Kokkos::Impl::cuda_get_opt_block_size< FunctorType, typename traits::launch_bounds>( + space().impl_internal_space_instance(), + attr, f , (size_t) vector_length(), (size_t) team_scratch_size(0) + 2*sizeof(double), (size_t) thread_scratch_size(0) + sizeof(double) + ((functor_value_traits::StaticValueSize!=0)?0:functor_value_traits::value_size( f ))); - return block_size/vector_length(); + // Currently we require Power-of-2 team size for reductions. + int p2 = 1; + while(p2<=block_size) p2*=2; + p2/=2; + return p2/vector_length(); } @@ -201,6 +240,25 @@ public: int vector_length_max() { return Impl::CudaTraits::WarpSize; } + inline static + int verify_requested_vector_length( int requested_vector_length ) { + int test_vector_length = std::min( requested_vector_length, vector_length_max() ); + + // Allow only power-of-two vector_length + if ( !(is_integral_power_of_two( test_vector_length ) ) ) { + int test_pow2 = 1; + for (int i = 0; i < 5; i++) { + test_pow2 = test_pow2 << 1; + if (test_pow2 > test_vector_length) { + break; + } + } + test_vector_length = test_pow2 >> 1; + } + + return test_vector_length; + } + inline static int scratch_size_max(int level) { return (level==0? @@ -224,9 +282,14 @@ public: return m_thread_scratch_size[level]; } + inline typename traits::execution_space space() const { + return m_space; + } + TeamPolicyInternal() - : m_league_size( 0 ) - , m_team_size( 0 ) + : m_space(typename traits::execution_space()) + , m_league_size( 0 ) + , m_team_size( -1 ) , m_vector_length( 0 ) , m_team_scratch_size {0,0} , m_thread_scratch_size {0,0} @@ -234,22 +297,18 @@ public: {} /** \brief Specify league size, request team size */ - TeamPolicyInternal( execution_space & + TeamPolicyInternal( const execution_space space_ , int league_size_ , int team_size_request , int vector_length_request = 1 ) - : m_league_size( league_size_ ) + : m_space( space_ ) + , m_league_size( league_size_ ) , m_team_size( team_size_request ) - , m_vector_length( vector_length_request ) + , m_vector_length( verify_requested_vector_length(vector_length_request) ) , m_team_scratch_size {0,0} , m_thread_scratch_size {0,0} , m_chunk_size ( 32 ) { - // Allow only power-of-two vector_length - if ( ! Kokkos::Impl::is_integral_power_of_two( vector_length_request ) ) { - Impl::throw_runtime_exception( "Requested non-power-of-two vector length for TeamPolicy."); - } - // Make sure league size is permissable if(league_size_ >= int(Impl::cuda_internal_maximum_grid_count())) Impl::throw_runtime_exception( "Requested too large league_size for TeamPolicy on Cuda execution space."); @@ -261,22 +320,18 @@ public: } /** \brief Specify league size, request team size */ - TeamPolicyInternal( execution_space & + TeamPolicyInternal( const execution_space space_ , int league_size_ , const Kokkos::AUTO_t & /* team_size_request */ , int vector_length_request = 1 ) - : m_league_size( league_size_ ) + : m_space( space_ ) + , m_league_size( league_size_ ) , m_team_size( -1 ) - , m_vector_length( vector_length_request ) + , m_vector_length( verify_requested_vector_length(vector_length_request) ) , m_team_scratch_size {0,0} , m_thread_scratch_size {0,0} , m_chunk_size ( 32 ) { - // Allow only power-of-two vector_length - if ( ! Kokkos::Impl::is_integral_power_of_two( vector_length_request ) ) { - Impl::throw_runtime_exception( "Requested non-power-of-two vector length for TeamPolicy."); - } - // Make sure league size is permissable if(league_size_ >= int(Impl::cuda_internal_maximum_grid_count())) Impl::throw_runtime_exception( "Requested too large league_size for TeamPolicy on Cuda execution space."); @@ -285,18 +340,14 @@ public: TeamPolicyInternal( int league_size_ , int team_size_request , int vector_length_request = 1 ) - : m_league_size( league_size_ ) + : m_space( typename traits::execution_space() ) + , m_league_size( league_size_ ) , m_team_size( team_size_request ) - , m_vector_length ( vector_length_request ) + , m_vector_length ( verify_requested_vector_length(vector_length_request) ) , m_team_scratch_size {0,0} , m_thread_scratch_size {0,0} , m_chunk_size ( 32 ) { - // Allow only power-of-two vector_length - if ( ! Kokkos::Impl::is_integral_power_of_two( vector_length_request ) ) { - Impl::throw_runtime_exception( "Requested non-power-of-two vector length for TeamPolicy."); - } - // Make sure league size is permissable if(league_size_ >= int(Impl::cuda_internal_maximum_grid_count())) Impl::throw_runtime_exception( "Requested too large league_size for TeamPolicy on Cuda execution space."); @@ -310,18 +361,14 @@ public: TeamPolicyInternal( int league_size_ , const Kokkos::AUTO_t & /* team_size_request */ , int vector_length_request = 1 ) - : m_league_size( league_size_ ) + : m_space( typename traits::execution_space() ) + , m_league_size( league_size_ ) , m_team_size( -1 ) - , m_vector_length ( vector_length_request ) + , m_vector_length ( verify_requested_vector_length(vector_length_request) ) , m_team_scratch_size {0,0} , m_thread_scratch_size {0,0} , m_chunk_size ( 32 ) { - // Allow only power-of-two vector_length - if ( ! Kokkos::Impl::is_integral_power_of_two( vector_length_request ) ) { - Impl::throw_runtime_exception( "Requested non-power-of-two vector length for TeamPolicy."); - } - // Make sure league size is permissable if(league_size_ >= int(Impl::cuda_internal_maximum_grid_count())) Impl::throw_runtime_exception( "Requested too large league_size for TeamPolicy on Cuda execution space."); @@ -431,9 +478,10 @@ class ParallelFor< FunctorType , Kokkos::Cuda > { +public: + typedef Kokkos::RangePolicy< Traits ... > Policy; private: - typedef Kokkos::RangePolicy< Traits ... > Policy; typedef typename Policy::member_type Member ; typedef typename Policy::work_tag WorkTag ; typedef typename Policy::launch_bounds LaunchBounds ; @@ -479,11 +527,17 @@ public: void execute() const { const typename Policy::index_type nwork = m_policy.end() - m_policy.begin(); - const int block_size = Kokkos::Impl::cuda_get_opt_block_size< ParallelFor, LaunchBounds>( m_functor , 1, 0 , 0 ); + + cudaFuncAttributes attr = CudaParallelLaunch< ParallelFor, LaunchBounds >:: + get_cuda_func_attributes(); + const int block_size = Kokkos::Impl::cuda_get_opt_block_size< FunctorType, LaunchBounds>( + m_policy.space().impl_internal_space_instance(), + attr, m_functor , 1, 0 , 0 ); const dim3 block( 1 , block_size , 1); - const dim3 grid( std::min( typename Policy::index_type(( nwork + block.y - 1 ) / block.y) , typename Policy::index_type(cuda_internal_maximum_grid_count()) ) , 1 , 1); + const dim3 grid( std::min( typename Policy::index_type(( nwork + block.y - 1 ) / block.y) , + typename Policy::index_type(cuda_internal_maximum_grid_count()) ) , 1 , 1); - CudaParallelLaunch< ParallelFor, LaunchBounds >( *this , grid , block , 0 ); + CudaParallelLaunch< ParallelFor, LaunchBounds >( *this , grid , block , 0 , m_policy.space().impl_internal_space_instance() , false ); } ParallelFor( const FunctorType & arg_functor , @@ -491,6 +545,7 @@ public: : m_functor( arg_functor ) , m_policy( arg_policy ) { } + }; @@ -501,8 +556,9 @@ class ParallelFor< FunctorType , Kokkos::Cuda > { -private: +public: typedef Kokkos::MDRangePolicy< Traits ... > Policy ; +private: using RP = Policy; typedef typename Policy::array_index_type array_index_type; typedef typename Policy::index_type index_type; @@ -526,7 +582,7 @@ public: void execute() const { if(m_rp.m_num_tiles==0) return; - const array_index_type maxblocks = static_cast(Kokkos::Impl::CudaTraits::UpperBoundGridCount); + const array_index_type maxblocks = static_cast(m_rp.space().impl_internal_space_instance()->m_maxBlock); if ( RP::rank == 2 ) { const dim3 block( m_rp.m_tile[0] , m_rp.m_tile[1] , 1); @@ -535,7 +591,7 @@ public: , std::min( ( m_rp.m_upper[1] - m_rp.m_lower[1] + block.y - 1 ) / block.y , maxblocks ) , 1 ); - CudaParallelLaunch< ParallelFor, LaunchBounds >( *this , grid , block , 0 ); + CudaParallelLaunch< ParallelFor, LaunchBounds >( *this , grid , block , 0 , m_rp.space().impl_internal_space_instance() , false ); } else if ( RP::rank == 3 ) { @@ -545,7 +601,7 @@ public: , std::min( ( m_rp.m_upper[1] - m_rp.m_lower[1] + block.y - 1 ) / block.y , maxblocks ) , std::min( ( m_rp.m_upper[2] - m_rp.m_lower[2] + block.z - 1 ) / block.z , maxblocks ) ); - CudaParallelLaunch< ParallelFor, LaunchBounds >( *this , grid , block , 0 ); + CudaParallelLaunch< ParallelFor, LaunchBounds >( *this , grid , block , 0 , m_rp.space().impl_internal_space_instance() , false ); } else if ( RP::rank == 4 ) { @@ -557,7 +613,7 @@ public: , std::min( ( m_rp.m_upper[2] - m_rp.m_lower[2] + block.y - 1 ) / block.y , maxblocks ) , std::min( ( m_rp.m_upper[3] - m_rp.m_lower[3] + block.z - 1 ) / block.z , maxblocks ) ); - CudaParallelLaunch< ParallelFor, LaunchBounds >( *this , grid , block , 0 ); + CudaParallelLaunch< ParallelFor, LaunchBounds >( *this , grid , block , 0 , m_rp.space().impl_internal_space_instance() , false ); } else if ( RP::rank == 5 ) { @@ -570,7 +626,7 @@ public: , static_cast(maxblocks) ) , std::min( ( m_rp.m_upper[4] - m_rp.m_lower[4] + block.z - 1 ) / block.z , maxblocks ) ); - CudaParallelLaunch< ParallelFor, LaunchBounds >( *this , grid , block , 0 ); + CudaParallelLaunch< ParallelFor, LaunchBounds >( *this , grid , block , 0 , m_rp.space().impl_internal_space_instance() , false ); } else if ( RP::rank == 6 ) { @@ -584,7 +640,7 @@ public: , std::min( static_cast( m_rp.m_tile_end[4] * m_rp.m_tile_end[5] ) , static_cast(maxblocks) ) ); - CudaParallelLaunch< ParallelFor, LaunchBounds >( *this , grid , block , 0 ); + CudaParallelLaunch< ParallelFor, LaunchBounds >( *this , grid , block , 0 , m_rp.space().impl_internal_space_instance() , false ); } else { @@ -609,9 +665,10 @@ class ParallelFor< FunctorType , Kokkos::Cuda > { +public: + typedef TeamPolicyInternal< Kokkos::Cuda , Properties ... > Policy ; private: - typedef TeamPolicyInternal< Kokkos::Cuda , Properties ... > Policy ; typedef typename Policy::member_type Member ; typedef typename Policy::work_tag WorkTag ; typedef typename Policy::launch_bounds LaunchBounds ; @@ -631,13 +688,14 @@ private: // const FunctorType m_functor ; + const Policy m_policy ; const size_type m_league_size ; - const size_type m_team_size ; + int m_team_size ; const size_type m_vector_size ; - const int m_shmem_begin ; - const int m_shmem_size ; + int m_shmem_begin ; + int m_shmem_size ; void* m_scratch_ptr[2] ; - const int m_scratch_size[2] ; + int m_scratch_size[2] ; template< class TagType > __device__ inline @@ -705,7 +763,7 @@ public: const dim3 grid( int(m_league_size) , 1 , 1 ); const dim3 block( int(m_vector_size) , int(m_team_size) , 1 ); - CudaParallelLaunch< ParallelFor, LaunchBounds >( *this, grid, block, shmem_size_total ); // copy to device and execute + CudaParallelLaunch< ParallelFor, LaunchBounds >( *this, grid, block, shmem_size_total, m_policy.space().impl_internal_space_instance() , true ); // copy to device and execute } @@ -713,26 +771,37 @@ public: , const Policy & arg_policy ) : m_functor( arg_functor ) + , m_policy( arg_policy ) , m_league_size( arg_policy.league_size() ) - , m_team_size( 0 <= arg_policy.team_size() ? arg_policy.team_size() : - Kokkos::Impl::cuda_get_opt_block_size< ParallelFor, LaunchBounds >( arg_functor , arg_policy.vector_length(), arg_policy.team_scratch_size(0),arg_policy.thread_scratch_size(0) ) / arg_policy.vector_length() ) + , m_team_size( arg_policy.team_size() ) , m_vector_size( arg_policy.vector_length() ) - , m_shmem_begin( sizeof(double) * ( m_team_size + 2 ) ) - , m_shmem_size( arg_policy.scratch_size(0,m_team_size) + FunctorTeamShmemSize< FunctorType >::value( m_functor , m_team_size ) ) - , m_scratch_ptr{NULL,NULL} - , m_scratch_size{arg_policy.scratch_size(0,m_team_size),arg_policy.scratch_size(1,m_team_size)} { + cudaFuncAttributes attr = CudaParallelLaunch< ParallelFor, LaunchBounds >:: + get_cuda_func_attributes(); + m_team_size = m_team_size>=0?m_team_size:Kokkos::Impl::cuda_get_opt_block_size< FunctorType, LaunchBounds>( + m_policy.space().impl_internal_space_instance(), + attr, m_functor , m_vector_size, + m_policy.team_scratch_size(0), m_policy.thread_scratch_size(0) )/m_vector_size; + + m_shmem_begin = ( sizeof(double) * ( m_team_size + 2 ) ); + m_shmem_size = ( m_policy.scratch_size(0,m_team_size) + FunctorTeamShmemSize< FunctorType >::value( m_functor , m_team_size ) ); + m_scratch_size[0] = m_policy.scratch_size(0,m_team_size); + m_scratch_size[1] = m_policy.scratch_size(1,m_team_size); + // Functor's reduce memory, team scan memory, and team shared memory depend upon team size. - m_scratch_ptr[1] = cuda_resize_scratch_space(m_scratch_size[1]*(Cuda::concurrency()/(m_team_size*m_vector_size))); + m_scratch_ptr[0] = NULL; + m_scratch_ptr[1] = m_team_size<=0?NULL:cuda_resize_scratch_space(static_cast(m_scratch_size[1])*static_cast(Cuda::concurrency()/(m_team_size*m_vector_size))); const int shmem_size_total = m_shmem_begin + m_shmem_size ; - if ( CudaTraits::SharedMemoryCapacity < shmem_size_total ) { + if ( m_policy.space().impl_internal_space_instance()->m_maxShmemPerBlock < shmem_size_total ) { + printf("%i %i\n",m_policy.space().impl_internal_space_instance()->m_maxShmemPerBlock,shmem_size_total); Kokkos::Impl::throw_runtime_exception(std::string("Kokkos::Impl::ParallelFor< Cuda > insufficient shared memory")); } if ( int(m_team_size) > - int(Kokkos::Impl::cuda_get_max_block_size< ParallelFor, LaunchBounds > - ( arg_functor , arg_policy.vector_length(), arg_policy.team_scratch_size(0),arg_policy.thread_scratch_size(0) ) / arg_policy.vector_length())) { + int(Kokkos::Impl::cuda_get_max_block_size< FunctorType, LaunchBounds > + ( m_policy.space().impl_internal_space_instance(), + attr, arg_functor , arg_policy.vector_length(), arg_policy.team_scratch_size(0),arg_policy.thread_scratch_size(0) ) / arg_policy.vector_length())) { Kokkos::Impl::throw_runtime_exception(std::string("Kokkos::Impl::ParallelFor< Cuda > requested too large team size.")); } } @@ -754,9 +823,10 @@ class ParallelReduce< FunctorType , Kokkos::Cuda > { +public: + typedef Kokkos::RangePolicy< Traits ... > Policy ; private: - typedef Kokkos::RangePolicy< Traits ... > Policy ; typedef typename Policy::WorkRange WorkRange ; typedef typename Policy::work_tag WorkTag ; @@ -897,11 +967,16 @@ public: }*/ // Determine block size constrained by shared memory: - static inline + inline unsigned local_block_size( const FunctorType & f ) { unsigned n = CudaTraits::WarpSize * 8 ; - while ( n && CudaTraits::SharedMemoryCapacity < cuda_single_inter_block_reduce_scan_shmem( f , n ) ) { n >>= 1 ; } + int shmem_size = cuda_single_inter_block_reduce_scan_shmem( f , n ); + while ( (n && (m_policy.space().impl_internal_space_instance()->m_maxShmemPerBlock < shmem_size)) || + (n > static_cast(Kokkos::Impl::cuda_get_max_block_size< ParallelReduce, LaunchBounds>( f , 1, shmem_size , 0 )))) { + n >>= 1 ; + shmem_size = cuda_single_inter_block_reduce_scan_shmem( f , n ); + } return n ; } @@ -912,9 +987,9 @@ public: if ( nwork ) { const int block_size = local_block_size( m_functor ); - m_scratch_space = cuda_internal_scratch_space( ValueTraits::value_size( ReducerConditional::select(m_functor , m_reducer) ) * block_size /* block_size == max block_count */ ); - m_scratch_flags = cuda_internal_scratch_flags( sizeof(size_type) ); - m_unified_space = cuda_internal_scratch_unified( ValueTraits::value_size( ReducerConditional::select(m_functor , m_reducer) ) ); + m_scratch_space = cuda_internal_scratch_space( m_policy.space(), ValueTraits::value_size( ReducerConditional::select(m_functor , m_reducer) ) * block_size /* block_size == max block_count */ ); + m_scratch_flags = cuda_internal_scratch_flags( m_policy.space(), sizeof(size_type) ); + m_unified_space = cuda_internal_scratch_unified( m_policy.space(), ValueTraits::value_size( ReducerConditional::select(m_functor , m_reducer) ) ); // REQUIRED ( 1 , N , 1 ) const dim3 block( 1 , block_size , 1 ); @@ -923,10 +998,10 @@ public: const int shmem = UseShflReduction?0:cuda_single_inter_block_reduce_scan_shmem( m_functor , block.y ); - CudaParallelLaunch< ParallelReduce, LaunchBounds >( *this, grid, block, shmem ); // copy to device and execute + CudaParallelLaunch< ParallelReduce, LaunchBounds >( *this, grid, block, shmem , m_policy.space().impl_internal_space_instance() , false ); // copy to device and execute if(!m_result_ptr_device_accessible) { - Cuda::fence(); + Cuda().fence(); if ( m_result_ptr ) { if ( m_unified_space ) { @@ -987,9 +1062,10 @@ class ParallelReduce< FunctorType , Kokkos::Cuda > { +public: + typedef Kokkos::MDRangePolicy< Traits ... > Policy ; private: - typedef Kokkos::MDRangePolicy< Traits ... > Policy ; typedef typename Policy::array_index_type array_index_type; typedef typename Policy::index_type index_type; @@ -1121,11 +1197,16 @@ public: } */ // Determine block size constrained by shared memory: - static inline + inline unsigned local_block_size( const FunctorType & f ) { unsigned n = CudaTraits::WarpSize * 8 ; - while ( n && CudaTraits::SharedMemoryCapacity < cuda_single_inter_block_reduce_scan_shmem( f , n ) ) { n >>= 1 ; } + int shmem_size = cuda_single_inter_block_reduce_scan_shmem( f , n ); + while ( (n && (m_policy.space().impl_internal_space_instance()->m_maxShmemPerBlock < shmem_size)) || + (n > static_cast(Kokkos::Impl::cuda_get_max_block_size< ParallelReduce, LaunchBounds>( f , 1, shmem_size , 0 )))) { + n >>= 1 ; + shmem_size = cuda_single_inter_block_reduce_scan_shmem( f , n ); + } return n ; } @@ -1144,9 +1225,9 @@ public: block_size = (block_size > suggested_blocksize) ? block_size : suggested_blocksize ; //Note: block_size must be less than or equal to 512 - m_scratch_space = cuda_internal_scratch_space( ValueTraits::value_size( ReducerConditional::select(m_functor , m_reducer) ) * block_size /* block_size == max block_count */ ); - m_scratch_flags = cuda_internal_scratch_flags( sizeof(size_type) ); - m_unified_space = cuda_internal_scratch_unified( ValueTraits::value_size( ReducerConditional::select(m_functor , m_reducer) ) ); + m_scratch_space = cuda_internal_scratch_space( m_policy.space(), ValueTraits::value_size( ReducerConditional::select(m_functor , m_reducer) ) * block_size /* block_size == max block_count */ ); + m_scratch_flags = cuda_internal_scratch_flags( m_policy.space(), sizeof(size_type) ); + m_unified_space = cuda_internal_scratch_unified( m_policy.space(), ValueTraits::value_size( ReducerConditional::select(m_functor , m_reducer) ) ); // REQUIRED ( 1 , N , 1 ) const dim3 block( 1 , block_size , 1 ); @@ -1155,10 +1236,10 @@ public: const int shmem = UseShflReduction?0:cuda_single_inter_block_reduce_scan_shmem( m_functor , block.y ); - CudaParallelLaunch< ParallelReduce, LaunchBounds >( *this, grid, block, shmem ); // copy to device and execute + CudaParallelLaunch< ParallelReduce, LaunchBounds >( *this, grid, block, shmem , m_policy.space().impl_internal_space_instance() , false ); // copy to device and execute if(!m_result_ptr_device_accessible) { - Cuda::fence(); + Cuda().fence(); if ( m_result_ptr ) { if ( m_unified_space ) { @@ -1213,8 +1294,6 @@ public: //---------------------------------------------------------------------------- -#if 1 - template< class FunctorType , class ReducerType, class ... Properties > class ParallelReduce< FunctorType , Kokkos::TeamPolicy< Properties ... > @@ -1222,9 +1301,10 @@ class ParallelReduce< FunctorType , Kokkos::Cuda > { +public: + typedef TeamPolicyInternal< Kokkos::Cuda, Properties ... > Policy ; private: - typedef TeamPolicyInternal< Kokkos::Cuda, Properties ... > Policy ; typedef typename Policy::member_type Member ; typedef typename Policy::work_tag WorkTag ; typedef typename Policy::launch_bounds LaunchBounds ; @@ -1261,6 +1341,7 @@ private: // const FunctorType m_functor ; + const Policy m_policy ; const ReducerType m_reducer ; const pointer_type m_result_ptr ; const bool m_result_ptr_device_accessible ; @@ -1273,7 +1354,7 @@ private: void* m_scratch_ptr[2] ; int m_scratch_size[2] ; const size_type m_league_size ; - const size_type m_team_size ; + int m_team_size ; const size_type m_vector_size ; template< class TagType > @@ -1412,20 +1493,20 @@ public: const int nwork = m_league_size * m_team_size ; if ( nwork ) { const int block_count = UseShflReduction? std::min( m_league_size , size_type(1024*32) ) - :std::min( m_league_size , m_team_size ); + :std::min( int(m_league_size) , m_team_size ); - m_scratch_space = cuda_internal_scratch_space( ValueTraits::value_size( ReducerConditional::select(m_functor , m_reducer) ) * block_count ); - m_scratch_flags = cuda_internal_scratch_flags( sizeof(size_type) ); - m_unified_space = cuda_internal_scratch_unified( ValueTraits::value_size( ReducerConditional::select(m_functor , m_reducer) ) ); + m_scratch_space = cuda_internal_scratch_space(m_policy.space(), ValueTraits::value_size( ReducerConditional::select(m_functor , m_reducer) ) * block_count ); + m_scratch_flags = cuda_internal_scratch_flags(m_policy.space(), sizeof(size_type) ); + m_unified_space = cuda_internal_scratch_unified( m_policy.space(),ValueTraits::value_size( ReducerConditional::select(m_functor , m_reducer) ) ); const dim3 block( m_vector_size , m_team_size , 1 ); const dim3 grid( block_count , 1 , 1 ); const int shmem_size_total = m_team_begin + m_shmem_begin + m_shmem_size ; - CudaParallelLaunch< ParallelReduce, LaunchBounds >( *this, grid, block, shmem_size_total ); // copy to device and execute + CudaParallelLaunch< ParallelReduce, LaunchBounds >( *this, grid, block, shmem_size_total , m_policy.space().impl_internal_space_instance() , true ); // copy to device and execute if(!m_result_ptr_device_accessible) { - Cuda::fence(); + Cuda().fence(); if ( m_result_ptr ) { if ( m_unified_space ) { @@ -1454,6 +1535,7 @@ public: Kokkos::is_view< ViewType >::value ,void*>::type = NULL) : m_functor( arg_functor ) + , m_policy ( arg_policy ) , m_reducer( InvalidType() ) , m_result_ptr( arg_result.data() ) , m_result_ptr_device_accessible(MemorySpaceAccess< Kokkos::CudaSpace , typename ViewType::memory_space>::accessible ) @@ -1464,35 +1546,30 @@ public: , m_shmem_begin( 0 ) , m_shmem_size( 0 ) , m_scratch_ptr{NULL,NULL} - , m_scratch_size{ - arg_policy.scratch_size(0,( 0 <= arg_policy.team_size() ? arg_policy.team_size() : - Kokkos::Impl::cuda_get_opt_block_size< ParallelReduce, LaunchBounds >( arg_functor , arg_policy.vector_length(), - arg_policy.team_scratch_size(0),arg_policy.thread_scratch_size(0) ) / - arg_policy.vector_length() ) - ), arg_policy.scratch_size(1,( 0 <= arg_policy.team_size() ? arg_policy.team_size() : - Kokkos::Impl::cuda_get_opt_block_size< ParallelReduce, LaunchBounds >( arg_functor , arg_policy.vector_length(), - arg_policy.team_scratch_size(0),arg_policy.thread_scratch_size(0) ) / - arg_policy.vector_length() ) - )} , m_league_size( arg_policy.league_size() ) - , m_team_size( 0 <= arg_policy.team_size() ? arg_policy.team_size() : - Kokkos::Impl::cuda_get_opt_block_size< ParallelReduce, LaunchBounds >( arg_functor , arg_policy.vector_length(), - arg_policy.team_scratch_size(0),arg_policy.thread_scratch_size(0) ) / - arg_policy.vector_length() ) + , m_team_size( arg_policy.team_size() ) , m_vector_size( arg_policy.vector_length() ) { + cudaFuncAttributes attr = CudaParallelLaunch< ParallelReduce, LaunchBounds >:: + get_cuda_func_attributes(); + m_team_size = m_team_size>=0?m_team_size: + Kokkos::Impl::cuda_get_opt_block_size< FunctorType, LaunchBounds>( + m_policy.space().impl_internal_space_instance(), + attr, m_functor , m_vector_size, + m_policy.team_scratch_size(0), m_policy.thread_scratch_size(0) )/m_vector_size; + // Return Init value if the number of worksets is zero - if( arg_policy.league_size() == 0) { + if( m_league_size*m_team_size == 0) { ValueInit::init( ReducerConditional::select(m_functor , m_reducer) , arg_result.data() ); return ; } m_team_begin = UseShflReduction?0:cuda_single_inter_block_reduce_scan_shmem( arg_functor , m_team_size ); m_shmem_begin = sizeof(double) * ( m_team_size + 2 ); - m_shmem_size = arg_policy.scratch_size(0,m_team_size) + FunctorTeamShmemSize< FunctorType >::value( arg_functor , m_team_size ); - m_scratch_ptr[1] = cuda_resize_scratch_space(static_cast(m_scratch_size[1])*(static_cast(Cuda::concurrency()/(m_team_size*m_vector_size)))); + m_shmem_size = m_policy.scratch_size(0,m_team_size) + FunctorTeamShmemSize< FunctorType >::value( arg_functor , m_team_size ); m_scratch_size[0] = m_shmem_size; - m_scratch_size[1] = arg_policy.scratch_size(1,m_team_size); + m_scratch_size[1] = m_policy.scratch_size(1,m_team_size); + m_scratch_ptr[1] = m_team_size<=0?NULL:cuda_resize_scratch_space(static_cast(m_scratch_size[1])*(static_cast(Cuda::concurrency()/(m_team_size*m_vector_size)))); // The global parallel_reduce does not support vector_length other than 1 at the moment if( (arg_policy.vector_length() > 1) && !UseShflReduction ) @@ -1509,7 +1586,7 @@ public: Kokkos::Impl::throw_runtime_exception(std::string("Kokkos::Impl::ParallelReduce< Cuda > bad team size")); } - if ( CudaTraits::SharedMemoryCapacity < shmem_size_total ) { + if ( m_policy.space().impl_internal_space_instance()->m_maxShmemPerBlock < shmem_size_total ) { Kokkos::Impl::throw_runtime_exception(std::string("Kokkos::Impl::ParallelReduce< Cuda > requested too much L0 scratch memory")); } @@ -1523,6 +1600,7 @@ public: , const Policy & arg_policy , const ReducerType & reducer) : m_functor( arg_functor ) + , m_policy( arg_policy ) , m_reducer( reducer ) , m_result_ptr( reducer.view().data() ) , m_result_ptr_device_accessible(MemorySpaceAccess< Kokkos::CudaSpace , typename ReducerType::result_view_type::memory_space>::accessible ) @@ -1534,12 +1612,17 @@ public: , m_shmem_size( 0 ) , m_scratch_ptr{NULL,NULL} , m_league_size( arg_policy.league_size() ) - , m_team_size( 0 <= arg_policy.team_size() ? arg_policy.team_size() : - Kokkos::Impl::cuda_get_opt_block_size< ParallelReduce, LaunchBounds >( arg_functor , arg_policy.vector_length(), - arg_policy.team_scratch_size(0),arg_policy.thread_scratch_size(0) ) / - arg_policy.vector_length() ) + , m_team_size( arg_policy.team_size() ) , m_vector_size( arg_policy.vector_length() ) { + cudaFuncAttributes attr = CudaParallelLaunch< ParallelReduce, LaunchBounds >:: + get_cuda_func_attributes(); + m_team_size = m_team_size>=0?m_team_size: + Kokkos::Impl::cuda_get_opt_block_size< FunctorType, LaunchBounds>( + m_policy.space().impl_internal_space_instance(), + attr, m_functor , m_vector_size, + m_policy.team_scratch_size(0), m_policy.thread_scratch_size(0) )/m_vector_size; + // Return Init value if the number of worksets is zero if( arg_policy.league_size() == 0) { ValueInit::init( ReducerConditional::select(m_functor , m_reducer) , m_result_ptr ); @@ -1548,10 +1631,10 @@ public: m_team_begin = UseShflReduction?0:cuda_single_inter_block_reduce_scan_shmem( arg_functor , m_team_size ); m_shmem_begin = sizeof(double) * ( m_team_size + 2 ); - m_shmem_size = arg_policy.scratch_size(0,m_team_size) + FunctorTeamShmemSize< FunctorType >::value( arg_functor , m_team_size ); - m_scratch_ptr[1] = cuda_resize_scratch_space(m_scratch_size[1]*(Cuda::concurrency()/(m_team_size*m_vector_size))); + m_shmem_size = m_policy.scratch_size(0,m_team_size) + FunctorTeamShmemSize< FunctorType >::value( arg_functor , m_team_size ); m_scratch_size[0] = m_shmem_size; - m_scratch_size[1] = arg_policy.scratch_size(1,m_team_size); + m_scratch_size[1] = m_policy.scratch_size(1,m_team_size); + m_scratch_ptr[1] = m_team_size<=0?NULL:cuda_resize_scratch_space(static_cast(m_scratch_size[1])*static_cast(Cuda::concurrency()/(m_team_size*m_vector_size))); // The global parallel_reduce does not support vector_length other than 1 at the moment if( (arg_policy.vector_length() > 1) && !UseShflReduction ) @@ -1565,7 +1648,7 @@ public: const int shmem_size_total = m_team_begin + m_shmem_begin + m_shmem_size ; if ( (! Kokkos::Impl::is_integral_power_of_two( m_team_size ) && !UseShflReduction ) || - CudaTraits::SharedMemoryCapacity < shmem_size_total ) { + m_policy.space().impl_internal_space_instance()->m_maxShmemPerBlock < shmem_size_total ) { Kokkos::Impl::throw_runtime_exception(std::string("Kokkos::Impl::ParallelReduce< Cuda > bad team size")); } if ( int(m_team_size) > arg_policy.team_size_max(m_functor,ParallelReduceTag()) ) { @@ -1575,365 +1658,6 @@ public: } }; -//---------------------------------------------------------------------------- -#else -//---------------------------------------------------------------------------- - -template< class FunctorType , class ReducerType, class ... Properties > -class ParallelReduce< FunctorType - , Kokkos::TeamPolicy< Properties ... > - , ReducerType - , Kokkos::Cuda - > -{ -private: - - enum : int { align_scratch_value = 0x0100 /* 256 */ }; - enum : int { align_scratch_mask = align_scratch_value - 1 }; - - KOKKOS_INLINE_FUNCTION static constexpr - int align_scratch( const int n ) - { - return ( n & align_scratch_mask ) - ? n + align_scratch_value - ( n & align_scratch_mask ) : n ; - } - - //---------------------------------------- - // Reducer does not wrap a functor - template< class R = ReducerType , class F = void > - struct reducer_type : public R { - - template< class S > - using rebind = reducer_type< typename R::rebind , void > ; - - KOKKOS_INLINE_FUNCTION - reducer_type( FunctorType const * - , ReducerType const * arg_reducer - , typename R::value_type * arg_value ) - : R( *arg_reducer , arg_value ) {} - }; - - // Reducer does wrap a functor - template< class R > - struct reducer_type< R , FunctorType > : public R { - - template< class S > - using rebind = reducer_type< typename R::rebind , FunctorType > ; - - KOKKOS_INLINE_FUNCTION - reducer_type( FunctorType const * arg_functor - , ReducerType const * - , typename R::value_type * arg_value ) - : R( arg_functor , arg_value ) {} - }; - - //---------------------------------------- - - typedef TeamPolicyInternal< Kokkos::Cuda, Properties ... > Policy ; - typedef CudaTeamMember Member ; - typedef typename Policy::work_tag WorkTag ; - typedef typename reducer_type<>::pointer_type pointer_type ; - typedef typename reducer_type<>::reference_type reference_type ; - typedef typename reducer_type<>::value_type value_type ; - typedef typename Policy::launch_bounds LaunchBounds ; - - typedef Kokkos::Impl::FunctorAnalysis - < Kokkos::Impl::FunctorPatternInterface::REDUCE - , Policy - , FunctorType - > Analysis ; - -public: - - typedef FunctorType functor_type ; - typedef Cuda::size_type size_type ; - -private: - - const FunctorType m_functor ; - const reducer_type<> m_reducer ; - size_type * m_scratch_space ; - size_type * m_unified_space ; - size_type m_team_begin ; - size_type m_shmem_begin ; - size_type m_shmem_size ; - void* m_scratch_ptr[2] ; - int m_scratch_size[2] ; - const size_type m_league_size ; - const size_type m_team_size ; - const size_type m_vector_size ; - - template< class TagType > - __device__ inline - typename std::enable_if< std::is_same< TagType , void >::value >::type - exec_team( const Member & member , reference_type update ) const - { m_functor( member , update ); } - - template< class TagType > - __device__ inline - typename std::enable_if< ! std::is_same< TagType , void >::value >::type - exec_team( const Member & member , reference_type update ) const - { m_functor( TagType() , member , update ); } - - -public: - - __device__ inline - void operator() () const - { - void * const shmem = kokkos_impl_cuda_shared_memory(); - - const bool reduce_to_host = - std::is_same< typename reducer_type<>::memory_space - , Kokkos::HostSpace >::value && - m_reducer.data(); - - value_type value ; - - typename reducer_type<>::rebind< CudaSpace > - reduce( & m_functor , & m_reducer , & value ); - - reduce.init( reduce.data() ); - - // Iterate this block through the league - - for ( int league_rank = blockIdx.x - ; league_rank < m_league_size - ; league_rank += gridDim.x ) { - - // Initialization of team member data: - - const Member member - ( shmem - , m_shmem_team_begin - , m_shmem_team_size - , reinterpret_cast(m_scratch_space) + m_global_team_begin - , m_global_team_size - , league_rank - , m_league_size ); - - ParallelReduce::template - exec_team< WorkTag >( member , reduce.reference() ); - } - - if ( Member::global_reduce( reduce - , m_scratch_space - , reinterpret_cast(m_scratch_space) - + aligned_flag_size - , shmem - , m_shmem_size ) ) { - - // Single thread with data in value - - reduce.final( reduce.data() ); - - if ( reduce_to_host ) { - reducer.copy( m_unified_space , reduce.data() ); - } - } - } - - - inline - void execute() - { - const bool reduce_to_host = - std::is_same< typename reducer_type<>::memory_space - , Kokkos::HostSpace >::value && - m_reducer.data(); - - const bool reduce_to_gpu = - std::is_same< typename reducer_type<>::memory_space - , Kokkos::CudaSpace >::value && - m_reducer.data(); - - if ( m_league_size && m_team_size ) { - - const int value_size = Analysis::value_size( m_functor ); - - m_scratch_space = cuda_internal_scratch_space( m_scratch_size ); - m_unified_space = cuda_internal_scratch_unified( value_size ); - - const dim3 block( m_vector_size , m_team_size , m_team_per_block ); - const dim3 grid( m_league_size , 1 , 1 ); - const int shmem = m_shmem_team_begin + m_shmem_team_size ; - - // copy to device and execute - CudaParallelLaunch( *this, grid, block, shmem ); - - Cuda::fence(); - - if ( reduce_to_host ) { - m_reducer.copy( m_reducer.data() , pointer_type(m_unified_space) ); - } - } - else if ( reduce_to_host ) { - m_reducer.init( m_reducer.data() ); - } - else if ( reduce_to_gpu ) { - value_type tmp ; - m_reduce.init( & tmp ); - cudaMemcpy( m_reduce.data() , & tmp , cudaMemcpyHostToDevice ); - } - } - - - /**\brief Set up parameters and allocations for kernel launch. - * - * block = { vector_size , team_size , team_per_block } - * grid = { number_of_teams , 1 , 1 } - * - * shmem = shared memory for: - * [ team_reduce_buffer - * , team_scratch_buffer_level_0 ] - * reused by: - * [ global_reduce_buffer ] - * - * global_scratch for: - * [ global_reduce_flag_buffer - * , global_reduce_value_buffer - * , team_scratch_buffer_level_1 * max_concurrent_team ] - */ - - ParallelReduce( FunctorType && arg_functor - , Policy && arg_policy - , ReducerType const & arg_reducer - ) - : m_functor( arg_functor ) - // the input reducer may wrap the input functor so must - // generate a reducer bound to the copied functor. - , m_reducer( & m_functor , & arg_reducer , arg_reducer.data() ) - , m_scratch_space( 0 ) - , m_unified_space( 0 ) - , m_team_begin( 0 ) - , m_shmem_begin( 0 ) - , m_shmem_size( 0 ) - , m_scratch_ptr{NULL,NULL} - , m_league_size( arg_policy.league_size() ) - , m_team_per_block( 0 ) - , m_team_size( arg_policy.team_size() ) - , m_vector_size( arg_policy.vector_length() ) - { - if ( 0 == m_league_size ) return ; - - const int value_size = Analysis::value_size( m_functor ); - - //---------------------------------------- - // Vector length must be <= WarpSize and power of two - - const bool ok_vector = m_vector_size < CudaTraits::WarpSize && - Kokkos::Impl::is_integral_power_of_two( m_vector_size ); - - //---------------------------------------- - - if ( 0 == m_team_size ) { - // Team size is AUTO, use a whole block per team. - // Calculate block size using the occupance calculator. - // Occupancy calculator assumes whole block. - - m_team_size = - Kokkos::Impl::cuda_get_opt_block_size< ParallelReduce, LaunchBounds > - ( arg_functor - , arg_policy.vector_length() - , arg_policy.team_scratch_size(0) - , arg_policy.thread_scratch_size(0) / arg_policy.vector_length() ); - - m_team_per_block = 1 ; - } - - //---------------------------------------- - // How many CUDA threads per team. - // If more than a warp or multiple teams cannot exactly fill a warp - // then only one team per block. - - const int team_threads = m_team_size * m_vector_size ; - - if ( ( CudaTraits::WarpSize < team_threads ) || - ( CudaTraits::WarpSize % team_threads ) ) { - m_team_per_block = 1 ; - } - - //---------------------------------------- - // How much team scratch shared memory determined from - // either the functor or the policy: - - if ( CudaTraits::WarpSize < team_threads ) { - // Need inter-warp team reduction (collectives) shared memory - // Speculate an upper bound for the value size - - m_shmem_team_begin = - align_scratch( CudaTraits::warp_count(team_threads) * sizeof(double) ); - } - - m_shmem_team_size = arg_policy.scratch_size(0,m_team_size); - - if ( 0 == m_shmem_team_size ) { - m_shmem_team_size = Analysis::team_shmem_size( m_functor , m_team_size ); - } - - m_shmem_team_size = align_scratch( m_shmem_team_size ); - - // Can fit a team in a block: - - const bool ok_shmem_team = - ( m_shmem_team_begin + m_shmem_team_size ) - < CudaTraits::SharedMemoryCapacity ; - - //---------------------------------------- - - if ( 0 == m_team_per_block ) { - // Potentially more than one team per block. - // Determine number of teams per block based upon - // how much team scratch can fit and exactly filling each warp. - - const int team_per_warp = team_threads / CudaTraits::WarpSize ; - - const int max_team_per_block = - Kokkos::Impl::CudaTraits::SharedMemoryCapacity - / shmem_team_scratch_size ; - - for ( m_team_per_block = team_per_warp ; - m_team_per_block + team_per_warp < max_team_per_block ; - m_team_per_block += team_per_warp ); - } - - //---------------------------------------- - // How much global reduce scratch shared memory. - - int shmem_global_reduce_size = 8 * value_size ; - - //---------------------------------------- - // Global scratch memory requirements. - - const int aligned_flag_size = align_scratch( sizeof(int) ); - - const int max_concurrent_block = - cuda_internal_maximum_concurrent_block_count(); - - // Reduce space has claim flag followed by vaue buffer - const int global_reduce_value_size = - max_concurrent_block * - ( aligned_flag_size + align_scratch( value_size ) ); - - // Scratch space has claim flag followed by scratch buffer - const int global_team_scratch_size = - max_concurrent_block * m_team_per_block * - ( aligned_flag_size + - align_scratch( arg_policy.scratch_size(1,m_team_size) / m_vector_size ) - ); - - const int global_size = aligned_flag_size - + global_reduce_value_size - + global_team_scratch_size ; - - m_global_reduce_begin = aligned_flag_size ; - m_global_team_begin = m_global_reduce_begin + global_reduce_value_size ; - m_global_size = m_global_team_begin + global_team_scratch_size ; - } -}; - -#endif - } // namespace Impl } // namespace Kokkos @@ -1949,9 +1673,9 @@ class ParallelScan< FunctorType , Kokkos::Cuda > { -private: - +public: typedef Kokkos::RangePolicy< Traits ... > Policy ; +private: typedef typename Policy::member_type Member ; typedef typename Policy::work_tag WorkTag ; typedef typename Policy::WorkRange WorkRange ; @@ -2105,7 +1829,7 @@ public: } // Determine block size constrained by shared memory: - static inline + inline unsigned local_block_size( const FunctorType & f ) { // blockDim.y must be power of two = 128 (4 warps) or 256 (8 warps) or 512 (16 warps) @@ -2114,7 +1838,7 @@ public: // 4 warps was 10% faster than 8 warps and 20% faster than 16 warps in unit testing unsigned n = CudaTraits::WarpSize * 4 ; - while ( n && CudaTraits::SharedMemoryCapacity < cuda_single_inter_block_reduce_scan_shmem( f , n ) ) { n >>= 1 ; } + while ( n && unsigned(m_policy.space().impl_internal_space_instance()->m_maxShmemPerBlock) < cuda_single_inter_block_reduce_scan_shmem( f , n ) ) { n >>= 1 ; } return n ; } @@ -2140,18 +1864,18 @@ public: // How many block are really needed for this much work: const int grid_x = ( nwork + work_per_block - 1 ) / work_per_block ; - m_scratch_space = cuda_internal_scratch_space( ValueTraits::value_size( m_functor ) * grid_x ); - m_scratch_flags = cuda_internal_scratch_flags( sizeof(size_type) * 1 ); + m_scratch_space = cuda_internal_scratch_space( m_policy.space(), ValueTraits::value_size( m_functor ) * grid_x ); + m_scratch_flags = cuda_internal_scratch_flags( m_policy.space(), sizeof(size_type) * 1 ); const dim3 grid( grid_x , 1 , 1 ); const dim3 block( 1 , block_size , 1 ); // REQUIRED DIMENSIONS ( 1 , N , 1 ) const int shmem = ValueTraits::value_size( m_functor ) * ( block_size + 2 ); m_final = false ; - CudaParallelLaunch< ParallelScan, LaunchBounds >( *this, grid, block, shmem ); // copy to device and execute + CudaParallelLaunch< ParallelScan, LaunchBounds >( *this, grid, block, shmem , m_policy.space().impl_internal_space_instance() , false ); // copy to device and execute m_final = true ; - CudaParallelLaunch< ParallelScan, LaunchBounds >( *this, grid, block, shmem ); // copy to device and execute + CudaParallelLaunch< ParallelScan, LaunchBounds >( *this, grid, block, shmem , m_policy.space().impl_internal_space_instance() , false ); // copy to device and execute } } @@ -2173,9 +1897,10 @@ class ParallelScanWithTotal< FunctorType , Kokkos::Cuda > { -private: - +public: typedef Kokkos::RangePolicy< Traits ... > Policy ; + +private: typedef typename Policy::member_type Member ; typedef typename Policy::work_tag WorkTag ; typedef typename Policy::WorkRange WorkRange ; @@ -2332,7 +2057,7 @@ public: } // Determine block size constrained by shared memory: - static inline + inline unsigned local_block_size( const FunctorType & f ) { // blockDim.y must be power of two = 128 (4 warps) or 256 (8 warps) or 512 (16 warps) @@ -2341,7 +2066,7 @@ public: // 4 warps was 10% faster than 8 warps and 20% faster than 16 warps in unit testing unsigned n = CudaTraits::WarpSize * 4 ; - while ( n && CudaTraits::SharedMemoryCapacity < cuda_single_inter_block_reduce_scan_shmem( f , n ) ) { n >>= 1 ; } + while ( n && unsigned(m_policy.space().impl_internal_space_instance()->m_maxShmemPerBlock) < cuda_single_inter_block_reduce_scan_shmem( f , n ) ) { n >>= 1 ; } return n ; } @@ -2367,18 +2092,18 @@ public: // How many block are really needed for this much work: const int grid_x = ( nwork + work_per_block - 1 ) / work_per_block ; - m_scratch_space = cuda_internal_scratch_space( ValueTraits::value_size( m_functor ) * grid_x ); - m_scratch_flags = cuda_internal_scratch_flags( sizeof(size_type) * 1 ); + m_scratch_space = cuda_internal_scratch_space( m_policy.space(), ValueTraits::value_size( m_functor ) * grid_x ); + m_scratch_flags = cuda_internal_scratch_flags( m_policy.space(), sizeof(size_type) * 1 ); const dim3 grid( grid_x , 1 , 1 ); const dim3 block( 1 , block_size , 1 ); // REQUIRED DIMENSIONS ( 1 , N , 1 ) const int shmem = ValueTraits::value_size( m_functor ) * ( block_size + 2 ); m_final = false ; - CudaParallelLaunch< ParallelScanWithTotal, LaunchBounds >( *this, grid, block, shmem ); // copy to device and execute + CudaParallelLaunch< ParallelScanWithTotal, LaunchBounds >( *this, grid, block, shmem , m_policy.space().impl_internal_space_instance() , false ); // copy to device and execute m_final = true ; - CudaParallelLaunch< ParallelScanWithTotal, LaunchBounds >( *this, grid, block, shmem ); // copy to device and execute + CudaParallelLaunch< ParallelScanWithTotal, LaunchBounds >( *this, grid, block, shmem , m_policy.space().impl_internal_space_instance() , false ); // copy to device and execute const int size = ValueTraits::value_size( m_functor ); DeepCopy( &m_returnvalue, m_scratch_space + (grid_x - 1)*size/sizeof(int), size ); diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_ReduceScan.hpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_ReduceScan.hpp index d09854c3a5e7a4d20336f8c7e6f539a0fc21c6b8..c39dddb19822519be550b8ef2b9592578415cbd6 100644 --- a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_ReduceScan.hpp +++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_ReduceScan.hpp @@ -376,13 +376,13 @@ template< class ReducerType > __device__ inline typename std::enable_if< Kokkos::is_reducer::value >::type cuda_intra_warp_reduction( const ReducerType& reducer, + typename ReducerType::value_type& result, const uint32_t max_active_thread = blockDim.y) { typedef typename ReducerType::value_type ValueType; unsigned int shift = 1; - ValueType result = reducer.reference(); //Reduce over values from threads with different threadIdx.y while(blockDim.x * shift < 32 ) { const ValueType tmp = shfl_down(result, blockDim.x*shift,32u); @@ -400,6 +400,7 @@ template< class ReducerType > __device__ inline typename std::enable_if< Kokkos::is_reducer::value >::type cuda_inter_warp_reduction( const ReducerType& reducer, + typename ReducerType::value_type value, const int max_active_thread = blockDim.y) { typedef typename ReducerType::value_type ValueType; @@ -410,7 +411,6 @@ cuda_inter_warp_reduction( const ReducerType& reducer, // could lead to race conditions __shared__ double sh_result[(sizeof(ValueType)+7)/8*STEP_WIDTH]; ValueType* result = (ValueType*) & sh_result; - ValueType value = reducer.reference(); const int step = 32 / blockDim.x; int shift = STEP_WIDTH; const int id = threadIdx.y%step==0?threadIdx.y/step:65000; @@ -438,9 +438,18 @@ template< class ReducerType > __device__ inline typename std::enable_if< Kokkos::is_reducer::value >::type cuda_intra_block_reduction( const ReducerType& reducer, + typename ReducerType::value_type value, const int max_active_thread = blockDim.y) { - cuda_intra_warp_reduction(reducer,max_active_thread); - cuda_inter_warp_reduction(reducer,max_active_thread); + cuda_intra_warp_reduction(reducer,value,max_active_thread); + cuda_inter_warp_reduction(reducer,value,max_active_thread); +} + +template< class ReducerType > +__device__ inline +typename std::enable_if< Kokkos::is_reducer::value >::type +cuda_intra_block_reduction( const ReducerType& reducer, + const int max_active_thread = blockDim.y) { + cuda_intra_block_reduction(reducer,reducer.reference(),max_active_thread); } template< class ReducerType> diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Task.cpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Task.cpp index ee949583f1363a6f8dd03dd636c9da62cf98e3d6..ac36cfd67e3e74cd99db374e2c3ef50463b44bde 100644 --- a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Task.cpp +++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Task.cpp @@ -54,194 +54,8 @@ namespace Kokkos { namespace Impl { -template class TaskQueue< Kokkos::Cuda > ; - -//---------------------------------------------------------------------------- - -__device__ -void TaskQueueSpecialization< Kokkos::Cuda >::driver - ( TaskQueueSpecialization< Kokkos::Cuda >::queue_type * const queue - , int32_t shmem_per_warp ) -{ - using Member = TaskExec< Kokkos::Cuda > ; - using Queue = TaskQueue< Kokkos::Cuda > ; - using task_root_type = TaskBase< void , void , void > ; - - extern __shared__ int32_t shmem_all[]; - - task_root_type * const end = (task_root_type *) task_root_type::EndTag ; - - int32_t * const warp_shmem = - shmem_all + ( threadIdx.z * shmem_per_warp ) / sizeof(int32_t); - - task_root_type * const task_shmem = (task_root_type *) warp_shmem ; - - const int warp_lane = threadIdx.x + threadIdx.y * blockDim.x ; - - Member single_exec( warp_shmem , 1 ); - Member team_exec( warp_shmem , blockDim.y ); - - task_root_type * task_ptr ; - - // Loop until all queues are empty and no tasks in flight - - do { - - // Each team lead attempts to acquire either a thread team task - // or collection of single thread tasks for the team. - - if ( 0 == warp_lane ) { - - task_ptr = 0 < *((volatile int *) & queue->m_ready_count) ? end : 0 ; - - // Loop by priority and then type - for ( int i = 0 ; i < Queue::NumQueue && end == task_ptr ; ++i ) { - for ( int j = 0 ; j < 2 && end == task_ptr ; ++j ) { - task_ptr = Queue::pop_ready_task( & queue->m_ready[i][j] ); - } - } - -#if 0 -printf("TaskQueue::driver(%d,%d) task(%lx)\n",threadIdx.z,blockIdx.x - , uintptr_t(task_ptr)); -#endif - - } - - // Synchronize warp with memory fence before broadcasting task pointer: - - // KOKKOS_IMPL_CUDA_SYNCWARP_OR_RETURN( "A" ); - KOKKOS_IMPL_CUDA_SYNCWARP ; - - // Broadcast task pointer: - - ((int*) & task_ptr )[0] = KOKKOS_IMPL_CUDA_SHFL( ((int*) & task_ptr )[0] , 0 , 32 ); - ((int*) & task_ptr )[1] = KOKKOS_IMPL_CUDA_SHFL( ((int*) & task_ptr )[1] , 0 , 32 ); - -#if defined( KOKKOS_DEBUG ) - KOKKOS_IMPL_CUDA_SYNCWARP_OR_RETURN( "TaskQueue CUDA task_ptr" ); -#endif - - if ( 0 == task_ptr ) break ; // 0 == queue->m_ready_count - - if ( end != task_ptr ) { - - // Whole warp copy task's closure to/from shared memory. - // Use all threads of warp for coalesced read/write. - - int32_t const b = sizeof(task_root_type) / sizeof(int32_t); - int32_t const e = *((int32_t volatile *)( & task_ptr->m_alloc_size )) / sizeof(int32_t); - - int32_t volatile * const task_mem = (int32_t volatile *) task_ptr ; - - // copy task closure from global to shared memory: - - for ( int32_t i = warp_lane ; i < e ; i += CudaTraits::WarpSize ) { - warp_shmem[i] = task_mem[i] ; - } - - // Synchronize threads of the warp and insure memory - // writes are visible to all threads in the warp. - - // KOKKOS_IMPL_CUDA_SYNCWARP_OR_RETURN( "B" ); - KOKKOS_IMPL_CUDA_SYNCWARP ; - - if ( task_root_type::TaskTeam == task_shmem->m_task_type ) { - // Thread Team Task - (*task_shmem->m_apply)( task_shmem , & team_exec ); - } - else if ( 0 == threadIdx.y ) { - // Single Thread Task - (*task_shmem->m_apply)( task_shmem , & single_exec ); - } - - // Synchronize threads of the warp and insure memory - // writes are visible to all threads in the warp. - - // KOKKOS_IMPL_CUDA_SYNCWARP_OR_RETURN( "C" ); - KOKKOS_IMPL_CUDA_SYNCWARP ; - - // copy task closure from shared to global memory: - - for ( int32_t i = b + warp_lane ; i < e ; i += CudaTraits::WarpSize ) { - task_mem[i] = warp_shmem[i] ; - } - - // Synchronize threads of the warp and insure memory - // writes are visible to root thread of the warp for - // respawn or completion. - - // KOKKOS_IMPL_CUDA_SYNCWARP_OR_RETURN( "D" ); - KOKKOS_IMPL_CUDA_SYNCWARP ; - - // If respawn requested copy respawn data back to main memory - - if ( 0 == warp_lane ) { - - if ( ((task_root_type *) task_root_type::LockTag) != task_shmem->m_next ) { - ( (volatile task_root_type *) task_ptr )->m_next = task_shmem->m_next ; - ( (volatile task_root_type *) task_ptr )->m_priority = task_shmem->m_priority ; - } - - queue->complete( task_ptr ); - } - } - } while(1); -} - -namespace { - -__global__ -void cuda_task_queue_execute( TaskQueue< Kokkos::Cuda > * queue - , int32_t shmem_size ) -{ TaskQueueSpecialization< Kokkos::Cuda >::driver( queue , shmem_size ); } - -} - -void TaskQueueSpecialization< Kokkos::Cuda >::execute - ( TaskQueue< Kokkos::Cuda > * const queue ) -{ - const int shared_per_warp = 2048 ; - const int warps_per_block = 4 ; - const dim3 grid( Kokkos::Impl::cuda_internal_multiprocessor_count() , 1 , 1 ); - const dim3 block( 1 , Kokkos::Impl::CudaTraits::WarpSize , warps_per_block ); - const int shared_total = shared_per_warp * warps_per_block ; - const cudaStream_t stream = 0 ; - - CUDA_SAFE_CALL( cudaDeviceSynchronize() ); - -#if 0 -printf("cuda_task_queue_execute before\n"); -#endif - - // Query the stack size, in bytes: - - size_t previous_stack_size = 0 ; - CUDA_SAFE_CALL( cudaDeviceGetLimit( & previous_stack_size , cudaLimitStackSize ) ); - - // If not large enough then set the stack size, in bytes: - - const size_t larger_stack_size = 2048 ; - - if ( previous_stack_size < larger_stack_size ) { - CUDA_SAFE_CALL( cudaDeviceSetLimit( cudaLimitStackSize , larger_stack_size ) ); - } - - cuda_task_queue_execute<<< grid , block , shared_total , stream >>>( queue , shared_per_warp ); - - CUDA_SAFE_CALL( cudaGetLastError() ); - - CUDA_SAFE_CALL( cudaDeviceSynchronize() ); - - if ( previous_stack_size < larger_stack_size ) { - CUDA_SAFE_CALL( cudaDeviceSetLimit( cudaLimitStackSize , previous_stack_size ) ); - } - -#if 0 -printf("cuda_task_queue_execute after\n"); -#endif - -} +template class TaskQueue< Kokkos::Cuda, Impl::default_tasking_memory_space_for_execution_space_t > ; +template class TaskQueueMultiple< Kokkos::Cuda, Impl::default_tasking_memory_space_for_execution_space_t > ; }} /* namespace Kokkos::Impl */ diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Task.hpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Task.hpp index 8fa11925672259f24b86212d9cfa4c1c21007361..c35987e49ed6ec209652617dcffb63650b21cde6 100644 --- a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Task.hpp +++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Task.hpp @@ -50,6 +50,14 @@ //---------------------------------------------------------------------------- //---------------------------------------------------------------------------- +#include + +#include +#include // CUDA_SAFE_CALL +#include + +//---------------------------------------------------------------------------- + namespace Kokkos { namespace Impl { namespace { @@ -57,54 +65,498 @@ namespace { template< typename TaskType > __global__ void set_cuda_task_base_apply_function_pointer - ( TaskBase::function_type * ptr ) -{ *ptr = TaskType::apply ; } + ( typename TaskType::function_type * ptr, typename TaskType::destroy_type* dtor ) +{ + *ptr = TaskType::apply; + *dtor = TaskType::destroy; +} +template< typename Scheduler > +__global__ +void cuda_task_queue_execute( Scheduler scheduler, int32_t shmem_size ) { + TaskQueueSpecialization< Scheduler >::driver( std::move(scheduler) , shmem_size ); } -template< class > class TaskExec ; +} + +template class TaskExec ; + +template +class TaskQueueSpecialization< + SimpleTaskScheduler +> +{ +public: + + using scheduler_type = SimpleTaskScheduler; + using execution_space = Kokkos::Cuda; + using memory_space = Kokkos::CudaUVMSpace; + using member_type = TaskExec ; + + enum : long { max_league_size = 16 }; + enum : int { warps_per_block = 4 }; + + KOKKOS_INLINE_FUNCTION + static + void iff_single_thread_recursive_execute( scheduler_type const& ) {} + + static int get_max_team_count( + execution_space const& + ) { + return Kokkos::Impl::cuda_internal_multiprocessor_count() * warps_per_block; + } + + __device__ + static void driver(scheduler_type scheduler, int32_t shmem_per_warp) + { + using queue_type = typename scheduler_type::task_queue_type; + using task_base_type = typename scheduler_type::task_base_type; + using runnable_task_base_type = typename scheduler_type::runnable_task_base_type; + using scheduling_info_storage_type = + SchedulingInfoStorage< + runnable_task_base_type, + typename scheduler_type::task_scheduling_info_type + >; + + extern __shared__ int32_t shmem_all[]; + + int32_t* const warp_shmem = shmem_all + (threadIdx.z * shmem_per_warp) / sizeof(int32_t); + + task_base_type* const shared_memory_task_copy = (task_base_type*)warp_shmem; + + const int warp_lane = threadIdx.x + threadIdx.y * blockDim.x; + + member_type single_exec(scheduler, warp_shmem, 1); + member_type team_exec(scheduler, warp_shmem, blockDim.y); + + auto& queue = scheduler.queue(); + auto& team_scheduler = team_exec.scheduler(); + + auto current_task = OptionalRef(); + + // Loop until all queues are empty and no tasks in flight + while(not queue.is_done()) { + + if(warp_lane == 0) { // should be (?) same as team_exec.team_rank() == 0 + // pop off a task + current_task = queue.pop_ready_task(team_scheduler.team_scheduler_info()); + } + + // Broadcast task pointer: + + // Sync before the broadcast + KOKKOS_IMPL_CUDA_SYNCWARP; + + // pretend it's an int* for shuffle purposes + ((int*) ¤t_task)[0] = KOKKOS_IMPL_CUDA_SHFL(((int*) ¤t_task)[0], 0, 32); + ((int*) ¤t_task)[1] = KOKKOS_IMPL_CUDA_SHFL(((int*) ¤t_task)[1], 0, 32); + + if(current_task) { + + KOKKOS_ASSERT(!current_task->as_runnable_task().get_respawn_flag()); + + int32_t b = sizeof(scheduling_info_storage_type) / sizeof(int32_t); + static_assert( + sizeof(scheduling_info_storage_type) % sizeof(int32_t) == 0, + "bad task size" + ); + int32_t const e = current_task->get_allocation_size() / sizeof(int32_t); + KOKKOS_ASSERT(current_task->get_allocation_size() % sizeof(int32_t) == 0); + + int32_t volatile* const task_mem = (int32_t volatile*)current_task.get(); + + // do a coordinated copy of the task closure from global to shared memory: + for(int32_t i = warp_lane; i < e; i += CudaTraits::WarpSize) { + warp_shmem[i] = task_mem[i]; + } + + // Synchronize threads of the warp and insure memory + // writes are visible to all threads in the warp. + KOKKOS_IMPL_CUDA_SYNCWARP; + + if(shared_memory_task_copy->is_team_runnable()) { + // Thread Team Task + shared_memory_task_copy->as_runnable_task().run(team_exec); + } + else if(threadIdx.y == 0) { + // TODO @tasking @optimization DSH Change this to warp_lane == 0 when we allow blockDim.x to be more than 1 + // Single Thread Task + shared_memory_task_copy->as_runnable_task().run(single_exec); + } + + // Synchronize threads of the warp and insure memory + // writes are visible to all threads in the warp. + + KOKKOS_IMPL_CUDA_SYNCWARP; + + //if(warp_lane < b % CudaTraits::WarpSize) b += CudaTraits::WarpSize; + //b -= b % CudaTraits::WarpSize; + + // copy task closure from shared to global memory: + for (int32_t i = b + warp_lane; i < e; i += CudaTraits::WarpSize) { + task_mem[i] = warp_shmem[i]; + } + + // Synchronize threads of the warp and insure memory + // writes are visible to root thread of the warp for + // respawn or completion. + + KOKKOS_IMPL_CUDA_SYNCWARP; + + + if (warp_lane == 0) { + // If respawn requested copy respawn data back to main memory + if(shared_memory_task_copy->as_runnable_task().get_respawn_flag()) { + if(shared_memory_task_copy->as_runnable_task().has_predecessor()) { + // It's not necessary to make this a volatile write because + // the next read of the predecessor is on this thread in complete, + // and the predecessor is cleared there (using a volatile write) + current_task->as_runnable_task().acquire_predecessor_from( + shared_memory_task_copy->as_runnable_task() + ); + } + + // It may not necessary to make this a volatile write, since the + // next read will be done by this thread in complete where the + // rescheduling occurs, but since the task could be stolen later + // before this is written again, we should do the volatile write + // here. (It might not be necessary though because I don't know + // where else the priority would be read after it is scheduled + // by this thread; for now, we leave it volatile, but we should + // benchmark the cost of this.) + current_task.as_volatile()->set_priority(shared_memory_task_copy->get_priority()); + + // It's not necessary to make this a volatile write, since the + // next read of it (if true) will be by this thread in `complete()`, + // which will unset the flag (using volatile) once it has handled + // the respawn + current_task->as_runnable_task().set_respawn_flag(); + + } + + queue.complete( + (*std::move(current_task)).as_runnable_task(), + team_scheduler.team_scheduler_info() + ); + } + + } + } + } + + static + void execute(scheduler_type const& scheduler) + { + const int shared_per_warp = 2048 ; + const dim3 grid(Kokkos::Impl::cuda_internal_multiprocessor_count(), 1, 1); + const dim3 block(1, Kokkos::Impl::CudaTraits::WarpSize, warps_per_block); + const int shared_total = shared_per_warp * warps_per_block; + const cudaStream_t stream = nullptr; + + KOKKOS_ASSERT( + static_cast(grid.x * grid.y * grid.z * block.x * block.y * block.z) + == static_cast(get_max_team_count(scheduler.get_execution_space()) * Kokkos::Impl::CudaTraits::WarpSize) + ); + + auto& queue = scheduler.queue(); + + CUDA_SAFE_CALL(cudaDeviceSynchronize()); + + // Query the stack size, in bytes: + + size_t previous_stack_size = 0; + CUDA_SAFE_CALL(cudaDeviceGetLimit(&previous_stack_size, cudaLimitStackSize)); + + // If not large enough then set the stack size, in bytes: -template<> -class TaskQueueSpecialization< Kokkos::Cuda > + const size_t larger_stack_size = 1 << 11; + + if (previous_stack_size < larger_stack_size) { + CUDA_SAFE_CALL(cudaDeviceSetLimit(cudaLimitStackSize, larger_stack_size)); + } + + cuda_task_queue_execute<<>>(scheduler, shared_per_warp); + + CUDA_SAFE_CALL(cudaGetLastError()); + + CUDA_SAFE_CALL(cudaDeviceSynchronize()); + + if (previous_stack_size < larger_stack_size) { + CUDA_SAFE_CALL(cudaDeviceSetLimit(cudaLimitStackSize, previous_stack_size)); + } + } + + template + static + // TODO @tasking @optimiazation DSH specialize this for trivially destructible types + void + get_function_pointer( + typename TaskType::function_type& ptr, + typename TaskType::destroy_type& dtor + ) + { + using function_type = typename TaskType::function_type; + using destroy_type = typename TaskType::destroy_type; + + // TODO @tasking @minor DSH make sure there aren't any alignment concerns? + void* storage = cuda_internal_scratch_unified( + Kokkos::Cuda(), + sizeof(function_type) + sizeof(destroy_type) + ); + function_type* ptr_ptr = (function_type*)storage; + destroy_type* dtor_ptr = (destroy_type*)((char*)storage + sizeof(function_type)); + + CUDA_SAFE_CALL( cudaDeviceSynchronize() ); + + set_cuda_task_base_apply_function_pointer<<<1,1>>>(ptr_ptr, dtor_ptr); + + CUDA_SAFE_CALL( cudaGetLastError() ); + CUDA_SAFE_CALL( cudaDeviceSynchronize() ); + + ptr = *ptr_ptr; + dtor = *dtor_ptr; + } +}; + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +template +class TaskQueueSpecializationConstrained< + Scheduler, + typename std::enable_if< + std::is_same::value + >::type +> { public: - using execution_space = Kokkos::Cuda ; - using memory_space = Kokkos::CudaUVMSpace ; - using queue_type = TaskQueue< execution_space > ; - using member_type = TaskExec< Kokkos::Cuda > ; + using scheduler_type = Scheduler; + using execution_space = Kokkos::Cuda; + using memory_space = Kokkos::CudaUVMSpace; + using member_type = TaskExec ; + enum : long { max_league_size = 16 }; + + KOKKOS_INLINE_FUNCTION static - void iff_single_thread_recursive_execute( queue_type * const ) {} + void iff_single_thread_recursive_execute( scheduler_type const& ) {} __device__ - static void driver( queue_type * const , int32_t ); + static void driver(scheduler_type scheduler, int32_t shmem_per_warp) + { + using queue_type = typename scheduler_type::queue_type; + using task_root_type = TaskBase; + + extern __shared__ int32_t shmem_all[]; + + task_root_type* const end = (task_root_type *) task_root_type::EndTag ; + task_root_type* const no_more_tasks_sentinel = nullptr; + + int32_t * const warp_shmem = + shmem_all + ( threadIdx.z * shmem_per_warp ) / sizeof(int32_t); + + task_root_type * const task_shmem = (task_root_type *) warp_shmem ; + + const int warp_lane = threadIdx.x + threadIdx.y * blockDim.x ; + + member_type single_exec(scheduler, warp_shmem, 1); + member_type team_exec(scheduler, warp_shmem, blockDim.y); + + auto& team_queue = team_exec.scheduler().queue(); + + task_root_type * task_ptr = no_more_tasks_sentinel; + + // Loop until all queues are empty and no tasks in flight + + do { + + // Each team lead attempts to acquire either a thread team task + // or collection of single thread tasks for the team. + + if ( 0 == warp_lane ) { + + if( *((volatile int *) & team_queue.m_ready_count) > 0 ) { + task_ptr = end; + // Attempt to acquire a task + // Loop by priority and then type + for ( int i = 0 ; i < queue_type::NumQueue && end == task_ptr ; ++i ) { + for ( int j = 0 ; j < 2 && end == task_ptr ; ++j ) { + task_ptr = queue_type::pop_ready_task( & team_queue.m_ready[i][j] ); + } + } + } + else { + // returns nullptr if and only if all other queues have a ready + // count of 0 also. Otherwise, returns a task from another queue + // or `end` if one couldn't be popped + task_ptr = team_queue.attempt_to_steal_task(); + #if 0 + if(task != no_more_tasks_sentinel && task != end) { + std::printf("task stolen on rank %d\n", team_exec.league_rank()); + } + #endif + } + + } + + // Synchronize warp with memory fence before broadcasting task pointer: + + // KOKKOS_IMPL_CUDA_SYNCWARP_OR_RETURN( "A" ); + KOKKOS_IMPL_CUDA_SYNCWARP ; + + // Broadcast task pointer: + + ((int*) & task_ptr )[0] = KOKKOS_IMPL_CUDA_SHFL( ((int*) & task_ptr )[0] , 0 , 32 ); + ((int*) & task_ptr )[1] = KOKKOS_IMPL_CUDA_SHFL( ((int*) & task_ptr )[1] , 0 , 32 ); + + #if defined( KOKKOS_DEBUG ) + KOKKOS_IMPL_CUDA_SYNCWARP_OR_RETURN( "TaskQueue CUDA task_ptr" ); + #endif + + if ( 0 == task_ptr ) break ; // 0 == queue->m_ready_count + + if ( end != task_ptr ) { + + // Whole warp copy task's closure to/from shared memory. + // Use all threads of warp for coalesced read/write. + + int32_t const b = sizeof(task_root_type) / sizeof(int32_t); + int32_t const e = *((int32_t volatile *)( & task_ptr->m_alloc_size )) / sizeof(int32_t); + + int32_t volatile * const task_mem = (int32_t volatile *) task_ptr ; + + KOKKOS_ASSERT(e * sizeof(int32_t) < shmem_per_warp); + + // copy task closure from global to shared memory: + + for ( int32_t i = warp_lane ; i < e ; i += CudaTraits::WarpSize ) { + warp_shmem[i] = task_mem[i] ; + } + + // Synchronize threads of the warp and insure memory + // writes are visible to all threads in the warp. + + // KOKKOS_IMPL_CUDA_SYNCWARP_OR_RETURN( "B" ); + KOKKOS_IMPL_CUDA_SYNCWARP ; + + if ( task_root_type::TaskTeam == task_shmem->m_task_type ) { + // Thread Team Task + (*task_shmem->m_apply)( task_shmem , & team_exec ); + } + else if ( 0 == threadIdx.y ) { + // Single Thread Task + (*task_shmem->m_apply)( task_shmem , & single_exec ); + } + + // Synchronize threads of the warp and insure memory + // writes are visible to all threads in the warp. + + // KOKKOS_IMPL_CUDA_SYNCWARP_OR_RETURN( "C" ); + KOKKOS_IMPL_CUDA_SYNCWARP ; + + // copy task closure from shared to global memory: + + for ( int32_t i = b + warp_lane ; i < e ; i += CudaTraits::WarpSize ) { + task_mem[i] = warp_shmem[i] ; + } + + // Synchronize threads of the warp and insure memory + // writes are visible to root thread of the warp for + // respawn or completion. + + // KOKKOS_IMPL_CUDA_SYNCWARP_OR_RETURN( "D" ); + KOKKOS_IMPL_CUDA_SYNCWARP ; + + // If respawn requested copy respawn data back to main memory + + if ( 0 == warp_lane ) { + + if ( ((task_root_type *) task_root_type::LockTag) != task_shmem->m_next ) { + ( (volatile task_root_type *) task_ptr )->m_next = task_shmem->m_next ; + ( (volatile task_root_type *) task_ptr )->m_priority = task_shmem->m_priority ; + } + + team_queue.complete( task_ptr ); + } + + } + } while(1); + } static - void execute( queue_type * const ); + void execute(scheduler_type const& scheduler) + { + const int shared_per_warp = 2048 ; + const int warps_per_block = 4 ; + const dim3 grid( Kokkos::Impl::cuda_internal_multiprocessor_count() , 1 , 1 ); + //const dim3 grid( 1 , 1 , 1 ); + const dim3 block( 1 , Kokkos::Impl::CudaTraits::WarpSize , warps_per_block ); + const int shared_total = shared_per_warp * warps_per_block ; + const cudaStream_t stream = 0 ; + + auto& queue = scheduler.queue(); + queue.initialize_team_queues(warps_per_block * grid.x); + + CUDA_SAFE_CALL( cudaDeviceSynchronize() ); + + // Query the stack size, in bytes: + + size_t previous_stack_size = 0 ; + CUDA_SAFE_CALL( cudaDeviceGetLimit( & previous_stack_size , cudaLimitStackSize ) ); + + // If not large enough then set the stack size, in bytes: + + const size_t larger_stack_size = 2048 ; + + if ( previous_stack_size < larger_stack_size ) { + CUDA_SAFE_CALL( cudaDeviceSetLimit( cudaLimitStackSize , larger_stack_size ) ); + } + + cuda_task_queue_execute<<< grid , block , shared_total , stream >>>( scheduler , shared_per_warp ); + + CUDA_SAFE_CALL( cudaGetLastError() ); + + CUDA_SAFE_CALL( cudaDeviceSynchronize() ); + + if ( previous_stack_size < larger_stack_size ) { + CUDA_SAFE_CALL( cudaDeviceSetLimit( cudaLimitStackSize , previous_stack_size ) ); + } + + } template< typename TaskType > static - typename TaskType::function_type - get_function_pointer() + void + get_function_pointer( + typename TaskType::function_type& ptr, + typename TaskType::destroy_type& dtor + ) { - using function_type = typename TaskType::function_type ; + using function_type = typename TaskType::function_type; + using destroy_type = typename TaskType::destroy_type; - function_type * const ptr = - (function_type*) cuda_internal_scratch_unified( sizeof(function_type) ); + void* storage = cuda_internal_scratch_unified( + Kokkos::Cuda(), + sizeof(function_type) + sizeof(destroy_type) + ); + function_type* ptr_ptr = (function_type*)storage; + destroy_type* dtor_ptr = (destroy_type*)((char*)storage + sizeof(function_type)); CUDA_SAFE_CALL( cudaDeviceSynchronize() ); - set_cuda_task_base_apply_function_pointer<<<1,1>>>(ptr); + set_cuda_task_base_apply_function_pointer<<<1,1>>>(ptr_ptr, dtor_ptr); CUDA_SAFE_CALL( cudaGetLastError() ); CUDA_SAFE_CALL( cudaDeviceSynchronize() ); - return *ptr ; + ptr = *ptr_ptr; + dtor = *dtor_ptr; + } }; -extern template class TaskQueue< Kokkos::Cuda > ; +extern template class TaskQueue< Kokkos::Cuda, default_tasking_memory_space_for_execution_space_t > ; }} /* namespace Kokkos::Impl */ @@ -136,8 +588,8 @@ namespace Impl { * When executing a single thread task the syncwarp or other * warp synchronizing functions must not be called. */ -template<> -class TaskExec< Kokkos::Cuda > +template +class TaskExec { private: @@ -148,24 +600,39 @@ private: TaskExec & operator = ( TaskExec && ) = delete ; TaskExec & operator = ( TaskExec const & ) = delete ; - friend class Kokkos::Impl::TaskQueue< Kokkos::Cuda > ; - friend class Kokkos::Impl::TaskQueueSpecialization< Kokkos::Cuda > ; + friend class Kokkos::Impl::TaskQueue< Kokkos::Cuda, default_tasking_memory_space_for_execution_space_t > ; + template + friend class Kokkos::Impl::TaskQueueSpecializationConstrained; + template + friend class Kokkos::Impl::TaskQueueSpecialization; int32_t * m_team_shmem ; const int m_team_size ; + Scheduler m_scheduler; // If constructed with arg_team_size == 1 the object // can only be used by 0 == threadIdx.y. - __device__ - TaskExec( int32_t * arg_team_shmem , int arg_team_size = blockDim.y ) - : m_team_shmem( arg_team_shmem ) - , m_team_size( arg_team_size ) {} + KOKKOS_INLINE_FUNCTION + TaskExec( + Scheduler const& parent_scheduler, + int32_t* arg_team_shmem, + int arg_team_size = blockDim.y + ) + : m_team_shmem(arg_team_shmem), + m_team_size(arg_team_size), + m_scheduler(parent_scheduler.get_team_scheduler(league_rank())) + { } public: + using thread_team_member = TaskExec; + #if defined( __CUDA_ARCH__ ) - __device__ int team_rank() const { return threadIdx.y ; } - __device__ int team_size() const { return m_team_size ; } + __device__ int team_rank() const { return threadIdx.y ; } + __device__ int team_size() const { return m_team_size ; } + //__device__ int league_rank() const { return threadIdx.z; } + __device__ int league_rank() const { return blockIdx.x * blockDim.z + threadIdx.z; } + __device__ int league_size() const { return blockDim.z * gridDim.x; } __device__ void team_barrier() const { @@ -186,13 +653,18 @@ public: } #else - __host__ int team_rank() const { return 0 ; } - __host__ int team_size() const { return 0 ; } + __host__ int team_rank() const { return 0 ; } + __host__ int team_size() const { return 0 ; } + __host__ int league_rank() const { return 0; } + __host__ int league_size() const { return 0; } __host__ void team_barrier() const {} template< class ValueType > __host__ void team_broadcast( ValueType & , const int ) const {} #endif + KOKKOS_INLINE_FUNCTION Scheduler const& scheduler() const noexcept { return m_scheduler; } + KOKKOS_INLINE_FUNCTION Scheduler& scheduler() noexcept { return m_scheduler; } + }; }} /* namespace Kokkos::Impl */ @@ -203,20 +675,22 @@ public: namespace Kokkos { namespace Impl { -template -struct TeamThreadRangeBoundariesStruct > +template +struct TeamThreadRangeBoundariesStruct> { - typedef iType index_type; + using index_type = iType; + using member_type = TaskExec; + const iType start ; const iType end ; const iType increment ; - const TaskExec< Kokkos::Cuda > & thread; + member_type const& thread; #if defined( __CUDA_ARCH__ ) __device__ inline TeamThreadRangeBoundariesStruct - ( const TaskExec< Kokkos::Cuda > & arg_thread, const iType& arg_count) + ( member_type const& arg_thread, const iType& arg_count) : start( threadIdx.y ) , end(arg_count) , increment( blockDim.y ) @@ -225,7 +699,7 @@ struct TeamThreadRangeBoundariesStruct > __device__ inline TeamThreadRangeBoundariesStruct - ( const TaskExec< Kokkos::Cuda > & arg_thread + ( member_type const& arg_thread , const iType & arg_start , const iType & arg_end ) @@ -238,10 +712,10 @@ struct TeamThreadRangeBoundariesStruct > #else TeamThreadRangeBoundariesStruct - ( const TaskExec< Kokkos::Cuda > & arg_thread, const iType& arg_count); + ( member_type const& arg_thread, const iType& arg_count); TeamThreadRangeBoundariesStruct - ( const TaskExec< Kokkos::Cuda > & arg_thread + ( member_type const& arg_thread , const iType & arg_start , const iType & arg_end ); @@ -252,20 +726,22 @@ struct TeamThreadRangeBoundariesStruct > //---------------------------------------------------------------------------- -template -struct ThreadVectorRangeBoundariesStruct > +template +struct ThreadVectorRangeBoundariesStruct > { - typedef iType index_type; + using index_type = iType; + using member_type = TaskExec; + const index_type start ; const index_type end ; const index_type increment ; - const TaskExec< Kokkos::Cuda > & thread; + const member_type& thread; #if defined( __CUDA_ARCH__ ) __device__ inline ThreadVectorRangeBoundariesStruct - ( const TaskExec< Kokkos::Cuda > & arg_thread, const index_type& arg_count ) + ( member_type const& arg_thread, const index_type& arg_count ) : start( threadIdx.x ) , end(arg_count) , increment( blockDim.x ) @@ -274,9 +750,9 @@ struct ThreadVectorRangeBoundariesStruct > __device__ inline ThreadVectorRangeBoundariesStruct - ( const TaskExec< Kokkos::Cuda > & arg_thread, const index_type& arg_begin, const index_type& arg_end ) + ( member_type const& arg_thread, const index_type& arg_begin, const index_type& arg_end ) : start( arg_begin + threadIdx.x ) - , end(arg_count) + , end(arg_end) , increment( blockDim.x ) , thread(arg_thread) {} @@ -284,10 +760,10 @@ struct ThreadVectorRangeBoundariesStruct > #else ThreadVectorRangeBoundariesStruct - ( const TaskExec< Kokkos::Cuda > & arg_thread, const index_type& arg_count ); + ( member_type const& arg_thread, const index_type& arg_count ); ThreadVectorRangeBoundariesStruct - ( const TaskExec< Kokkos::Cuda > & arg_thread, const index_type& arg_begin, const index_type& arg_end); + ( member_type const& arg_thread, const index_type& arg_begin, const index_type& arg_end); #endif @@ -299,69 +775,69 @@ struct ThreadVectorRangeBoundariesStruct > namespace Kokkos { -template -KOKKOS_INLINE_FUNCTION -Impl::TeamThreadRangeBoundariesStruct< iType, Impl::TaskExec< Kokkos::Cuda > > -TeamThreadRange( const Impl::TaskExec< Kokkos::Cuda > & thread, const iType & count ) -{ - return Impl::TeamThreadRangeBoundariesStruct< iType, Impl::TaskExec< Kokkos::Cuda > >( thread, count ); -} - -template -KOKKOS_INLINE_FUNCTION -Impl::TeamThreadRangeBoundariesStruct - < typename std::common_type::type - , Impl::TaskExec< Kokkos::Cuda > > -TeamThreadRange( const Impl::TaskExec< Kokkos::Cuda > & thread - , const iType1 & begin, const iType2 & end ) -{ - typedef typename std::common_type< iType1, iType2 >::type iType; - return Impl::TeamThreadRangeBoundariesStruct< iType, Impl::TaskExec< Kokkos::Cuda > >( - thread, iType(begin), iType(end) ); -} - -template -KOKKOS_INLINE_FUNCTION -Impl::ThreadVectorRangeBoundariesStruct > -ThreadVectorRange( const Impl::TaskExec< Kokkos::Cuda > & thread - , const iType & count ) -{ - return Impl::ThreadVectorRangeBoundariesStruct >(thread,count); -} - -template -KOKKOS_INLINE_FUNCTION -Impl::ThreadVectorRangeBoundariesStruct > -ThreadVectorRange( const Impl::TaskExec< Kokkos::Cuda > & thread - , const iType & arg_begin - , const iType & arg_end ) -{ - return Impl::ThreadVectorRangeBoundariesStruct >(thread,arg_begin,arg_end); -} - -KOKKOS_INLINE_FUNCTION -Impl::ThreadSingleStruct > -PerTeam(const Impl::TaskExec< Kokkos::Cuda >& thread) -{ - return Impl::ThreadSingleStruct >(thread); -} - -KOKKOS_INLINE_FUNCTION -Impl::VectorSingleStruct > -PerThread(const Impl::TaskExec< Kokkos::Cuda >& thread) -{ - return Impl::VectorSingleStruct >(thread); -} +//template +//KOKKOS_INLINE_FUNCTION +//Impl::TeamThreadRangeBoundariesStruct< iType, Impl::TaskExec< Kokkos::Cuda > > +//TeamThreadRange( const Impl::TaskExec< Kokkos::Cuda > & thread, const iType & count ) +//{ +// return Impl::TeamThreadRangeBoundariesStruct< iType, Impl::TaskExec< Kokkos::Cuda > >( thread, count ); +//} +// +//template +//KOKKOS_INLINE_FUNCTION +//Impl::TeamThreadRangeBoundariesStruct +// < typename std::common_type::type +// , Impl::TaskExec< Kokkos::Cuda > > +//TeamThreadRange( const Impl::TaskExec< Kokkos::Cuda > & thread +// , const iType1 & begin, const iType2 & end ) +//{ +// typedef typename std::common_type< iType1, iType2 >::type iType; +// return Impl::TeamThreadRangeBoundariesStruct< iType, Impl::TaskExec< Kokkos::Cuda > >( +// thread, iType(begin), iType(end) ); +//} +// +//template +//KOKKOS_INLINE_FUNCTION +//Impl::ThreadVectorRangeBoundariesStruct > +//ThreadVectorRange( const Impl::TaskExec< Kokkos::Cuda > & thread +// , const iType & count ) +//{ +// return Impl::ThreadVectorRangeBoundariesStruct >(thread,count); +//} +// +//template +//KOKKOS_INLINE_FUNCTION +//Impl::ThreadVectorRangeBoundariesStruct > +//ThreadVectorRange( const Impl::TaskExec< Kokkos::Cuda > & thread +// , const iType & arg_begin +// , const iType & arg_end ) +//{ +// return Impl::ThreadVectorRangeBoundariesStruct >(thread,arg_begin,arg_end); +//} + +// KOKKOS_INLINE_FUNCTION +// Impl::ThreadSingleStruct > +// PerTeam(const Impl::TaskExec< Kokkos::Cuda >& thread) +// { +// return Impl::ThreadSingleStruct >(thread); +// } + +// KOKKOS_INLINE_FUNCTION +// Impl::VectorSingleStruct > +// PerThread(const Impl::TaskExec< Kokkos::Cuda >& thread) +// { +// return Impl::VectorSingleStruct >(thread); +// } /** \brief Inter-thread parallel_for. Executes lambda(iType i) for each i=0..N-1. * * The range i=0..N-1 is mapped to all threads of the the calling thread team. * This functionality requires C++11 support. */ -template +template KOKKOS_INLINE_FUNCTION void parallel_for - ( const Impl::TeamThreadRangeBoundariesStruct >& loop_boundaries + ( const Impl::TeamThreadRangeBoundariesStruct >& loop_boundaries , const Lambda& lambda ) { @@ -370,10 +846,10 @@ void parallel_for } } -template< typename iType, class Lambda > +template< typename iType, class Lambda, class Scheduler > KOKKOS_INLINE_FUNCTION void parallel_for - (const Impl::ThreadVectorRangeBoundariesStruct >& loop_boundaries, + (const Impl::ThreadVectorRangeBoundariesStruct >& loop_boundaries, const Lambda & lambda) { for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment) { lambda(i); @@ -459,14 +935,14 @@ void parallel_reduce // blockDim.y == team_size // threadIdx.x == position in vec // threadIdx.y == member number -template< typename iType, class Lambda, typename ValueType > +template< typename iType, class Lambda, typename ValueType, class Scheduler > KOKKOS_INLINE_FUNCTION void parallel_reduce - (const Impl::TeamThreadRangeBoundariesStruct >& loop_boundaries, + (const Impl::TeamThreadRangeBoundariesStruct >& loop_boundaries, const Lambda & lambda, ValueType& initialized_result) { - //TODO what is the point of creating this temporary? + //TODO @internal_documentation what is the point of creating this temporary? ValueType result = initialized_result; for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment) { lambda(i,result); @@ -487,15 +963,15 @@ void parallel_reduce } } -template< typename iType, class Lambda, typename ReducerType > +template< typename iType, class Lambda, typename ReducerType, class Scheduler > KOKKOS_INLINE_FUNCTION void parallel_reduce - (const Impl::TeamThreadRangeBoundariesStruct >& loop_boundaries, + (const Impl::TeamThreadRangeBoundariesStruct >& loop_boundaries, const Lambda & lambda, const ReducerType& reducer) { typedef typename ReducerType::value_type ValueType; - //TODO what is the point of creating this temporary? + //TODO @internal_documentation what is the point of creating this temporary? ValueType result = ValueType(); reducer.init(result); @@ -549,10 +1025,10 @@ void parallel_reduce // blockDim.y == team_size // threadIdx.x == position in vec // threadIdx.y == member number -template< typename iType, class Lambda, typename ValueType > +template< typename iType, class Lambda, typename ValueType, class Scheduler > KOKKOS_INLINE_FUNCTION void parallel_reduce - (const Impl::ThreadVectorRangeBoundariesStruct >& loop_boundaries, + (const Impl::ThreadVectorRangeBoundariesStruct >& loop_boundaries, const Lambda & lambda, ValueType& initialized_result) { @@ -576,10 +1052,10 @@ void parallel_reduce } } -template< typename iType, class Lambda, typename ReducerType > +template< typename iType, class Lambda, typename ReducerType, class Scheduler > KOKKOS_INLINE_FUNCTION void parallel_reduce - (const Impl::ThreadVectorRangeBoundariesStruct >& loop_boundaries, + (const Impl::ThreadVectorRangeBoundariesStruct >& loop_boundaries, const Lambda & lambda, const ReducerType& reducer) { @@ -611,10 +1087,10 @@ void parallel_reduce // blockDim.y == team_size // threadIdx.x == position in vec // threadIdx.y == member number -template< typename iType, class Closure > +template< typename iType, class Closure, class Scheduler > KOKKOS_INLINE_FUNCTION void parallel_scan - (const Impl::TeamThreadRangeBoundariesStruct >& loop_boundaries, + (const Impl::TeamThreadRangeBoundariesStruct >& loop_boundaries, const Closure & closure ) { // Extract value_type from closure @@ -676,10 +1152,10 @@ void parallel_scan // blockDim.y == team_size // threadIdx.x == position in vec // threadIdx.y == member number -template< typename iType, class Closure > +template< typename iType, class Closure, class Scheduler > KOKKOS_INLINE_FUNCTION void parallel_scan - (const Impl::ThreadVectorRangeBoundariesStruct >& loop_boundaries, + (const Impl::ThreadVectorRangeBoundariesStruct >& loop_boundaries, const Closure & closure ) { // Extract value_type from closure @@ -735,25 +1211,25 @@ void parallel_scan namespace Kokkos { - template + template KOKKOS_INLINE_FUNCTION - void single(const Impl::VectorSingleStruct >& , const FunctorType& lambda) { + void single(const Impl::VectorSingleStruct >& , const FunctorType& lambda) { #ifdef __CUDA_ARCH__ if(threadIdx.x == 0) lambda(); #endif } - template + template KOKKOS_INLINE_FUNCTION - void single(const Impl::ThreadSingleStruct >& , const FunctorType& lambda) { + void single(const Impl::ThreadSingleStruct >& , const FunctorType& lambda) { #ifdef __CUDA_ARCH__ if(threadIdx.x == 0 && threadIdx.y == 0) lambda(); #endif } - template + template KOKKOS_INLINE_FUNCTION - void single(const Impl::VectorSingleStruct >& s , const FunctorType& lambda, ValueType& val) { + void single(const Impl::VectorSingleStruct >& s , const FunctorType& lambda, ValueType& val) { #ifdef __CUDA_ARCH__ if(threadIdx.x == 0) lambda(val); if ( 1 < s.team_member.team_size() ) { @@ -762,9 +1238,9 @@ namespace Kokkos { #endif } - template + template KOKKOS_INLINE_FUNCTION - void single(const Impl::ThreadSingleStruct >& single_struct, const FunctorType& lambda, ValueType& val) { + void single(const Impl::ThreadSingleStruct >& single_struct, const FunctorType& lambda, ValueType& val) { #ifdef __CUDA_ARCH__ if(threadIdx.x == 0 && threadIdx.y == 0) { lambda(val); diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Team.hpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Team.hpp index 18271a51469ace822f0e4f483a3ee8c576a151b9..587ad6001dfa78d57fe0c0e22246f2b7cfa811e5 100644 --- a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Team.hpp +++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Team.hpp @@ -56,9 +56,9 @@ #include #include -#include +#include #include -#include +#include #include #if defined(KOKKOS_ENABLE_PROFILING) @@ -101,11 +101,13 @@ struct CudaJoinFunctor { * total available shared memory must be partitioned among teams. */ class CudaTeamMember { -private: +public: typedef Kokkos::Cuda execution_space ; typedef execution_space::scratch_memory_space scratch_memory_space ; +private: + mutable void * m_team_reduce ; scratch_memory_space m_team_shared ; int m_team_reduce_size ; @@ -221,12 +223,21 @@ public: KOKKOS_INLINE_FUNCTION typename std::enable_if< is_reducer< ReducerType >::value >::type team_reduce( ReducerType const & reducer ) const noexcept + { + team_reduce(reducer,reducer.reference()); + } + + template< typename ReducerType > + KOKKOS_INLINE_FUNCTION + typename std::enable_if< is_reducer< ReducerType >::value >::type + team_reduce( ReducerType const & reducer, typename ReducerType::value_type& value ) const noexcept { #ifdef __CUDA_ARCH__ - cuda_intra_block_reduction(reducer,blockDim.y); + cuda_intra_block_reduction(reducer,value,blockDim.y); #endif /* #ifdef __CUDA_ARCH__ */ } + //-------------------------------------------------------------------------- /** \brief Intra-team exclusive prefix sum with team_rank() ordering * with intra-team non-deterministic ordering accumulation. @@ -281,20 +292,28 @@ public: template< typename ReducerType > KOKKOS_INLINE_FUNCTION static typename std::enable_if< is_reducer< ReducerType >::value >::type - vector_reduce( ReducerType const & reducer ) + vector_reduce( ReducerType const & reducer ) { + vector_reduce(reducer,reducer.reference()); + } + + template< typename ReducerType > + KOKKOS_INLINE_FUNCTION static + typename std::enable_if< is_reducer< ReducerType >::value >::type + vector_reduce( ReducerType const & reducer, typename ReducerType::value_type& value ) { #ifdef __CUDA_ARCH__ if(blockDim.x == 1) return; // Intra vector lane shuffle reduction: - typename ReducerType::value_type tmp ( reducer.reference() ); + typename ReducerType::value_type tmp ( value ); + typename ReducerType::value_type tmp2 = tmp; unsigned mask = blockDim.x==32?0xffffffff:((1<>= 1 ) ; ) { - cuda_shfl_down( reducer.reference() , tmp , i , blockDim.x , mask ); - if ( (int)threadIdx.x < i ) { reducer.join( tmp , reducer.reference() ); } + cuda_shfl_down( tmp2 , tmp , i , blockDim.x , mask ); + if ( (int)threadIdx.x < i ) { reducer.join( tmp , tmp2 ); } } // Broadcast from root lane to all other lanes. @@ -302,7 +321,9 @@ public: // because floating point summation is not associative // and thus different threads could have different results. - cuda_shfl( reducer.reference() , tmp , 0 , blockDim.x , mask ); + cuda_shfl( tmp2 , tmp , 0 , blockDim.x , mask ); + value = tmp2; + reducer.reference() = tmp2; #endif } @@ -543,19 +564,37 @@ struct TeamThreadRangeBoundariesStruct { const iType end; KOKKOS_INLINE_FUNCTION - TeamThreadRangeBoundariesStruct (const CudaTeamMember& thread_, const iType& count) + TeamThreadRangeBoundariesStruct (const CudaTeamMember& thread_, iType count) : member(thread_) , start( 0 ) , end( count ) {} KOKKOS_INLINE_FUNCTION - TeamThreadRangeBoundariesStruct (const CudaTeamMember& thread_, const iType& begin_, const iType& end_) + TeamThreadRangeBoundariesStruct (const CudaTeamMember& thread_, iType begin_, iType end_) : member(thread_) , start( begin_ ) , end( end_ ) {} }; +template +struct TeamVectorRangeBoundariesStruct { + typedef iType index_type; + const CudaTeamMember& member; + const iType start; + const iType end; + + KOKKOS_INLINE_FUNCTION + TeamVectorRangeBoundariesStruct (const CudaTeamMember& thread_, const iType& count) + : member(thread_) + , start( 0 ) + , end( count ) {} + KOKKOS_INLINE_FUNCTION + TeamVectorRangeBoundariesStruct (const CudaTeamMember& thread_, const iType& begin_, const iType& end_) + : member(thread_) + , start( begin_ ) + , end( end_ ) {} +}; template struct ThreadVectorRangeBoundariesStruct { @@ -564,19 +603,19 @@ struct ThreadVectorRangeBoundariesStruct { const index_type end; KOKKOS_INLINE_FUNCTION - ThreadVectorRangeBoundariesStruct (const CudaTeamMember, const index_type& count) + ThreadVectorRangeBoundariesStruct (const CudaTeamMember, index_type count) : start( static_cast(0) ), end( count ) {} KOKKOS_INLINE_FUNCTION - ThreadVectorRangeBoundariesStruct (const index_type& count) + ThreadVectorRangeBoundariesStruct (index_type count) : start( static_cast(0) ), end( count ) {} KOKKOS_INLINE_FUNCTION - ThreadVectorRangeBoundariesStruct (const CudaTeamMember, const index_type& arg_begin, const index_type& arg_end) + ThreadVectorRangeBoundariesStruct (const CudaTeamMember, index_type arg_begin, index_type arg_end) : start( arg_begin ), end( arg_end ) {} KOKKOS_INLINE_FUNCTION - ThreadVectorRangeBoundariesStruct (const index_type& arg_begin, const index_type& arg_end) + ThreadVectorRangeBoundariesStruct (index_type arg_begin, index_type arg_end) : start( arg_begin ), end( arg_end ) {} }; @@ -585,7 +624,7 @@ struct ThreadVectorRangeBoundariesStruct { template KOKKOS_INLINE_FUNCTION Impl::TeamThreadRangeBoundariesStruct< iType, Impl::CudaTeamMember > -TeamThreadRange( const Impl::CudaTeamMember & thread, const iType & count ) { +TeamThreadRange( const Impl::CudaTeamMember & thread, iType count ) { return Impl::TeamThreadRangeBoundariesStruct< iType, Impl::CudaTeamMember >( thread, count ); } @@ -593,22 +632,38 @@ template< typename iType1, typename iType2 > KOKKOS_INLINE_FUNCTION Impl::TeamThreadRangeBoundariesStruct< typename std::common_type< iType1, iType2 >::type, Impl::CudaTeamMember > -TeamThreadRange( const Impl::CudaTeamMember & thread, const iType1 & begin, const iType2 & end ) { +TeamThreadRange( const Impl::CudaTeamMember & thread, iType1 begin, iType2 end ) { typedef typename std::common_type< iType1, iType2 >::type iType; return Impl::TeamThreadRangeBoundariesStruct< iType, Impl::CudaTeamMember >( thread, iType(begin), iType(end) ); } +template +KOKKOS_INLINE_FUNCTION +Impl::TeamVectorRangeBoundariesStruct< iType, Impl::CudaTeamMember > +TeamVectorRange( const Impl::CudaTeamMember & thread, const iType & count ) { + return Impl::TeamVectorRangeBoundariesStruct< iType, Impl::CudaTeamMember >( thread, count ); +} + +template< typename iType1, typename iType2 > +KOKKOS_INLINE_FUNCTION +Impl::TeamVectorRangeBoundariesStruct< typename std::common_type< iType1, iType2 >::type, + Impl::CudaTeamMember > +TeamVectorRange( const Impl::CudaTeamMember & thread, const iType1 & begin, const iType2 & end ) { + typedef typename std::common_type< iType1, iType2 >::type iType; + return Impl::TeamVectorRangeBoundariesStruct< iType, Impl::CudaTeamMember >( thread, iType(begin), iType(end) ); +} + template KOKKOS_INLINE_FUNCTION Impl::ThreadVectorRangeBoundariesStruct -ThreadVectorRange(const Impl::CudaTeamMember& thread, const iType& count) { +ThreadVectorRange(const Impl::CudaTeamMember& thread, iType count) { return Impl::ThreadVectorRangeBoundariesStruct(thread,count); } template KOKKOS_INLINE_FUNCTION Impl::ThreadVectorRangeBoundariesStruct -ThreadVectorRange(const Impl::CudaTeamMember& thread, const iType& arg_begin, const iType& arg_end) { +ThreadVectorRange(const Impl::CudaTeamMember& thread, iType arg_begin, iType arg_end) { return Impl::ThreadVectorRangeBoundariesStruct(thread,arg_begin,arg_end); } @@ -667,16 +722,16 @@ parallel_reduce ) { #ifdef __CUDA_ARCH__ - - reducer.init( reducer.reference() ); + typename ReducerType::value_type value; + reducer.init( value ); for( iType i = loop_boundaries.start + threadIdx.y ; i < loop_boundaries.end ; i += blockDim.y ) { - closure(i,reducer.reference()); + closure(i,value); } - loop_boundaries.member.team_reduce( reducer ); + loop_boundaries.member.team_reduce( reducer, value ); #endif } @@ -701,19 +756,88 @@ parallel_reduce ) { #ifdef __CUDA_ARCH__ - - Kokkos::Sum reducer(result); + ValueType val; + Kokkos::Sum reducer(val); reducer.init( reducer.reference() ); for( iType i = loop_boundaries.start + threadIdx.y ; i < loop_boundaries.end ; i += blockDim.y ) { - closure(i,result); + closure(i,val); } - loop_boundaries.member.team_reduce( reducer ); + loop_boundaries.member.team_reduce( reducer , val); + result = reducer.reference(); +#endif +} + +template +KOKKOS_INLINE_FUNCTION +void parallel_for + ( const Impl::TeamVectorRangeBoundariesStruct& + loop_boundaries + , const Closure & closure + ) +{ + #ifdef __CUDA_ARCH__ + for( iType i = loop_boundaries.start + threadIdx.y * blockDim.x + threadIdx.x + ; i < loop_boundaries.end + ; i += blockDim.y*blockDim.x ) + closure(i); + #endif +} + +template< typename iType, class Closure, class ReducerType > +KOKKOS_INLINE_FUNCTION +typename std::enable_if< Kokkos::is_reducer< ReducerType >::value >::type +parallel_reduce + ( const Impl::TeamVectorRangeBoundariesStruct & + loop_boundaries + , const Closure & closure + , const ReducerType & reducer + ) +{ +#ifdef __CUDA_ARCH__ + typename ReducerType::value_type value; + reducer.init( value ); + + for( iType i = loop_boundaries.start + threadIdx.y * blockDim.x + threadIdx.x + ; i < loop_boundaries.end + ; i += blockDim.y * blockDim.x ) { + closure(i,value); + } + + loop_boundaries.member.vector_reduce( reducer, value ); + loop_boundaries.member.team_reduce( reducer, value ); +#endif +} + +template< typename iType, class Closure, typename ValueType > +KOKKOS_INLINE_FUNCTION +typename std::enable_if< ! Kokkos::is_reducer< ValueType >::value >::type +parallel_reduce + ( const Impl::TeamVectorRangeBoundariesStruct & + loop_boundaries + , const Closure & closure + , ValueType & result + ) +{ +#ifdef __CUDA_ARCH__ + ValueType val; + Kokkos::Sum reducer(val); + reducer.init( reducer.reference() ); + + for( iType i = loop_boundaries.start + threadIdx.y * blockDim.x + threadIdx.x + ; i < loop_boundaries.end + ; i += blockDim.y * blockDim.x ) { + closure(i,val); + } + + loop_boundaries.member.vector_reduce( reducer ); + loop_boundaries.member.team_reduce( reducer ); + result = reducer.reference(); #endif } diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_View.hpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_View.hpp index af2aff8b35cc46834bb08100162ec6f3938a0e43..2fe9d8ccf7543f160f935bb6797b7dceb4944de4 100644 --- a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_View.hpp +++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_View.hpp @@ -241,7 +241,7 @@ class ViewDataHandle< Traits , sizeof(typename Traits::const_value_type) == 16 ) && // Random access trait - ( Traits::memory_traits::RandomAccess != 0 ) + ( Traits::memory_traits::is_random_access != 0 ) )>::type > { public: diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_WorkGraphPolicy.hpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_WorkGraphPolicy.hpp index 94e293d7c7b1658bf13358edab19ec536243acf8..9c0ac470c84887c831009432bf9818629787e64c 100644 --- a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_WorkGraphPolicy.hpp +++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_WorkGraphPolicy.hpp @@ -102,9 +102,8 @@ public: const dim3 grid( Kokkos::Impl::cuda_internal_multiprocessor_count() , 1 , 1 ); const dim3 block( 1 , Kokkos::Impl::CudaTraits::WarpSize , warps_per_block ); const int shared = 0 ; - const cudaStream_t stream = 0 ; - Kokkos::Impl::CudaParallelLaunch(*this, grid, block, shared, stream); + Kokkos::Impl::CudaParallelLaunch(*this, grid, block, shared, Cuda().impl_internal_space_instance() , false ); } inline diff --git a/lib/kokkos/core/src/HPX/Kokkos_HPX.cpp b/lib/kokkos/core/src/HPX/Kokkos_HPX.cpp new file mode 100644 index 0000000000000000000000000000000000000000..da9783467ce34899cc6e7ec2dd0be036ef216f30 --- /dev/null +++ b/lib/kokkos/core/src/HPX/Kokkos_HPX.cpp @@ -0,0 +1,152 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + + +#include + +#ifdef KOKKOS_ENABLE_HPX +#include + +#include + +namespace Kokkos { +namespace Experimental { + +bool HPX::m_hpx_initialized = false; +Kokkos::Impl::thread_buffer HPX::m_buffer; +#if defined(KOKKOS_ENABLE_HPX_ASYNC_DISPATCH) +hpx::future HPX::m_future = hpx::make_ready_future(); +#endif + +int HPX::concurrency() { + hpx::runtime *rt = hpx::get_runtime_ptr(); + if (rt == nullptr) { + return hpx::threads::hardware_concurrency(); + } else { + if (hpx::threads::get_self_ptr() == nullptr) { + return hpx::resource::get_thread_pool(0).get_os_thread_count(); + } else { + return hpx::this_thread::get_pool()->get_os_thread_count(); + } + } +} + +void HPX::impl_initialize(int thread_count) { + hpx::runtime *rt = hpx::get_runtime_ptr(); + if (rt == nullptr) { + std::vector config = { + "hpx.os_threads=" + std::to_string(thread_count), +#ifdef KOKKOS_DEBUG + "--hpx:attach-debugger=exception", +#endif + }; + int argc_hpx = 1; + char name[] = "kokkos_hpx"; + char *argv_hpx[] = {name, nullptr}; + hpx::start(nullptr, argc_hpx, argv_hpx, config); + + // NOTE: Wait for runtime to start. hpx::start returns as soon as + // possible, meaning some operations are not allowed immediately + // after hpx::start. Notably, hpx::stop needs state_running. This + // needs to be fixed in HPX itself. + + // Get runtime pointer again after it has been started. + rt = hpx::get_runtime_ptr(); + hpx::util::yield_while( + [rt]() { return rt->get_state() < hpx::state_running; }); + + m_hpx_initialized = true; + } +} + +void HPX::impl_initialize() { + hpx::runtime *rt = hpx::get_runtime_ptr(); + if (rt == nullptr) { + std::vector config = { +#ifdef KOKKOS_DEBUG + "--hpx:attach-debugger=exception", +#endif + }; + int argc_hpx = 1; + char name[] = "kokkos_hpx"; + char *argv_hpx[] = {name, nullptr}; + hpx::start(nullptr, argc_hpx, argv_hpx, config); + + // NOTE: Wait for runtime to start. hpx::start returns as soon as + // possible, meaning some operations are not allowed immediately + // after hpx::start. Notably, hpx::stop needs state_running. This + // needs to be fixed in HPX itself. + + // Get runtime pointer again after it has been started. + rt = hpx::get_runtime_ptr(); + hpx::util::yield_while( + [rt]() { return rt->get_state() < hpx::state_running; }); + + m_hpx_initialized = true; + } +} + +bool HPX::impl_is_initialized() noexcept { + hpx::runtime *rt = hpx::get_runtime_ptr(); + return rt != nullptr; +} + +void HPX::impl_finalize() { + if (m_hpx_initialized) { + hpx::runtime *rt = hpx::get_runtime_ptr(); + if (rt != nullptr) { + hpx::apply([]() { hpx::finalize(); }); + hpx::stop(); + } else { + Kokkos::abort("Kokkos::Experimental::HPX::impl_finalize: Kokkos started " + "HPX but something else already stopped HPX\n"); + } + } +} + +} // namespace Experimental +} // namespace Kokkos + +#else +void KOKKOS_CORE_SRC_IMPL_HPX_PREVENT_LINK_ERROR() {} +#endif //#ifdef KOKKOS_ENABLE_HPX diff --git a/lib/kokkos/core/src/impl/Kokkos_StaticAssert.hpp b/lib/kokkos/core/src/HPX/Kokkos_HPX_Task.cpp similarity index 76% rename from lib/kokkos/core/src/impl/Kokkos_StaticAssert.hpp rename to lib/kokkos/core/src/HPX/Kokkos_HPX_Task.cpp index d001e0a88c56c8de3e970c096d3ee0604d897b75..df7c40368538194d5acfa77c0ca8dc42c9058735 100644 --- a/lib/kokkos/core/src/impl/Kokkos_StaticAssert.hpp +++ b/lib/kokkos/core/src/HPX/Kokkos_HPX_Task.cpp @@ -41,38 +41,25 @@ //@HEADER */ -#ifndef KOKKOS_STATICASSERT_HPP -#define KOKKOS_STATICASSERT_HPP +#include +#if defined(KOKKOS_ENABLE_HPX) && defined(KOKKOS_ENABLE_TASKDAG) -namespace Kokkos { -namespace Impl { - -template < bool , class T = void > -struct StaticAssert ; - -template< class T > -struct StaticAssert< true , T > { - typedef T type ; - static const bool value = true ; -}; +#include -template < class A , class B > -struct StaticAssertSame ; +#include -template < class A > -struct StaticAssertSame { typedef A type ; }; +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- -template < class A , class B > -struct StaticAssertAssignable ; - -template < class A > -struct StaticAssertAssignable { typedef A type ; }; +namespace Kokkos { +namespace Impl { -template < class A > -struct StaticAssertAssignable< const A , A > { typedef const A type ; }; +template class TaskQueue; } // namespace Impl } // namespace Kokkos -#endif /* KOKKOS_STATICASSERT_HPP */ - +#else +void KOKKOS_CORE_SRC_IMPL_HPX_TASK_PREVENT_LINK_ERROR() {} +#endif // #if defined( KOKKOS_ENABLE_HPX ) && defined( KOKKOS_ENABLE_TASKDAG ) diff --git a/lib/kokkos/core/src/HPX/Kokkos_HPX_Task.hpp b/lib/kokkos/core/src/HPX/Kokkos_HPX_Task.hpp new file mode 100644 index 0000000000000000000000000000000000000000..c3a14efee6554ccbe0a8f13c53340f496b30468d --- /dev/null +++ b/lib/kokkos/core/src/HPX/Kokkos_HPX_Task.hpp @@ -0,0 +1,298 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#ifndef KOKKOS_HPX_TASK_HPP +#define KOKKOS_HPX_TASK_HPP + +#include +#if defined(KOKKOS_ENABLE_HPX) && defined(KOKKOS_ENABLE_TASKDAG) + +#include + +#include + +#include +#include + +#include + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +namespace Kokkos { +namespace Impl { + +template +class TaskQueueSpecialization< + SimpleTaskScheduler> { +public: + using execution_space = Kokkos::Experimental::HPX; + using scheduler_type = + SimpleTaskScheduler; + using member_type = + TaskTeamMemberAdapter; + using memory_space = Kokkos::HostSpace; + + static void execute(scheduler_type const &scheduler) { + // NOTE: We create an instance so that we can use dispatch_execute_task. + // This is not necessarily the most efficient, but can be improved later. + TaskQueueSpecialization task_queue; + task_queue.scheduler = &scheduler; + Kokkos::Impl::dispatch_execute_task(&task_queue); + Kokkos::Experimental::HPX().fence(); + } + + // Must provide task queue execution function + void execute_task() const { + using hpx::apply; + using hpx::lcos::local::counting_semaphore; + using task_base_type = typename scheduler_type::task_base_type; + + const int num_worker_threads = Kokkos::Experimental::HPX::concurrency(); + + thread_buffer &buffer = Kokkos::Experimental::HPX::impl_get_buffer(); + buffer.resize(num_worker_threads, 512); + + auto &queue = scheduler->queue(); + + counting_semaphore sem(0); + + for (int thread = 0; thread < num_worker_threads; ++thread) { + apply([this, &sem, &queue, &buffer, num_worker_threads, thread]() { + // NOTE: This implementation has been simplified based on the + // assumption that team_size = 1. The HPX backend currently only + // supports a team size of 1. + std::size_t t = Kokkos::Experimental::HPX::impl_hardware_thread_id(); + + buffer.get(Kokkos::Experimental::HPX::impl_hardware_thread_id()); + HPXTeamMember member(TeamPolicyInternal( + Kokkos::Experimental::HPX(), num_worker_threads, 1), + 0, t, buffer.get(t), 512); + + member_type single_exec(*scheduler, member); + member_type &team_exec = single_exec; + + auto &team_scheduler = team_exec.scheduler(); + auto current_task = OptionalRef(nullptr); + + while (!queue.is_done()) { + current_task = + queue.pop_ready_task(team_scheduler.team_scheduler_info()); + + if (current_task) { + KOKKOS_ASSERT(current_task->is_single_runnable() || + current_task->is_team_runnable()); + current_task->as_runnable_task().run(single_exec); + queue.complete((*std::move(current_task)).as_runnable_task(), + team_scheduler.team_scheduler_info()); + } + } + + sem.signal(1); + }); + } + + sem.wait(num_worker_threads); + } + + static uint32_t get_max_team_count(execution_space const &espace) { + return static_cast(espace.concurrency()); + } + + template + static void get_function_pointer(typename TaskType::function_type &ptr, + typename TaskType::destroy_type &dtor) { + ptr = TaskType::apply; + dtor = TaskType::destroy; + } + +private: + const scheduler_type *scheduler; +}; + +template +class TaskQueueSpecializationConstrained< + Scheduler, typename std::enable_if< + std::is_same::value>::type> { +public: + using execution_space = Kokkos::Experimental::HPX; + using scheduler_type = Scheduler; + using member_type = + TaskTeamMemberAdapter; + using memory_space = Kokkos::HostSpace; + + static void + iff_single_thread_recursive_execute(scheduler_type const &scheduler) { + using task_base_type = typename scheduler_type::task_base; + using queue_type = typename scheduler_type::queue_type; + + if (1 == Kokkos::Experimental::HPX::concurrency()) { + task_base_type *const end = (task_base_type *)task_base_type::EndTag; + task_base_type *task = end; + + HPXTeamMember member(TeamPolicyInternal( + Kokkos::Experimental::HPX(), 1, 1), + 0, 0, nullptr, 0); + member_type single_exec(scheduler, member); + + do { + task = end; + + // Loop by priority and then type + for (int i = 0; i < queue_type::NumQueue && end == task; ++i) { + for (int j = 0; j < 2 && end == task; ++j) { + task = + queue_type::pop_ready_task(&scheduler.m_queue->m_ready[i][j]); + } + } + + if (end == task) + break; + + (*task->m_apply)(task, &single_exec); + + scheduler.m_queue->complete(task); + + } while (true); + } + } + + static void execute(scheduler_type const &scheduler) { + // NOTE: We create an instance so that we can use dispatch_execute_task. + // This is not necessarily the most efficient, but can be improved later. + TaskQueueSpecializationConstrained task_queue; + task_queue.scheduler = &scheduler; + Kokkos::Impl::dispatch_execute_task(&task_queue); + Kokkos::Experimental::HPX().fence(); + } + + // Must provide task queue execution function + void execute_task() const { + using hpx::apply; + using hpx::lcos::local::counting_semaphore; + using task_base_type = typename scheduler_type::task_base; + using queue_type = typename scheduler_type::queue_type; + + const int num_worker_threads = Kokkos::Experimental::HPX::concurrency(); + static task_base_type *const end = (task_base_type *)task_base_type::EndTag; + constexpr task_base_type *no_more_tasks_sentinel = nullptr; + + thread_buffer &buffer = Kokkos::Experimental::HPX::impl_get_buffer(); + buffer.resize(num_worker_threads, 512); + + auto &queue = scheduler->queue(); + queue.initialize_team_queues(num_worker_threads); + + counting_semaphore sem(0); + + for (int thread = 0; thread < num_worker_threads; ++thread) { + apply([this, &sem, &buffer, num_worker_threads, thread]() { + // NOTE: This implementation has been simplified based on the assumption + // that team_size = 1. The HPX backend currently only supports a team + // size of 1. + std::size_t t = Kokkos::Experimental::HPX::impl_hardware_thread_id(); + + buffer.get(Kokkos::Experimental::HPX::impl_hardware_thread_id()); + HPXTeamMember member( + TeamPolicyInternal( + Kokkos::Experimental::HPX(), num_worker_threads, 1), + 0, t, buffer.get(t), 512); + + member_type single_exec(*scheduler, member); + member_type &team_exec = single_exec; + + auto &team_queue = team_exec.scheduler().queue(); + task_base_type *task = no_more_tasks_sentinel; + + do { + if (task != no_more_tasks_sentinel && task != end) { + team_queue.complete(task); + } + + if (*((volatile int *)&team_queue.m_ready_count) > 0) { + task = end; + for (int i = 0; i < queue_type::NumQueue && end == task; ++i) { + for (int j = 0; j < 2 && end == task; ++j) { + task = queue_type::pop_ready_task(&team_queue.m_ready[i][j]); + } + } + } else { + task = team_queue.attempt_to_steal_task(); + } + + if (task != no_more_tasks_sentinel && task != end) { + (*task->m_apply)(task, &single_exec); + } + } while (task != no_more_tasks_sentinel); + + sem.signal(1); + }); + } + + sem.wait(num_worker_threads); + } + + template + static void get_function_pointer(typename TaskType::function_type &ptr, + typename TaskType::destroy_type &dtor) { + ptr = TaskType::apply; + dtor = TaskType::destroy; + } + +private: + const scheduler_type *scheduler; +}; + +extern template class TaskQueue< + Kokkos::Experimental::HPX, + typename Kokkos::Experimental::HPX::memory_space>; + +} // namespace Impl +} // namespace Kokkos + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +#endif /* #if defined( KOKKOS_ENABLE_TASKDAG ) */ +#endif /* #ifndef KOKKOS_HPX_TASK_HPP */ diff --git a/lib/kokkos/core/src/HPX/Kokkos_HPX_ViewCopyETIAvail.hpp b/lib/kokkos/core/src/HPX/Kokkos_HPX_ViewCopyETIAvail.hpp new file mode 100644 index 0000000000000000000000000000000000000000..bbc1b33bf97cd153a13537c558460c12cd9eed45 --- /dev/null +++ b/lib/kokkos/core/src/HPX/Kokkos_HPX_ViewCopyETIAvail.hpp @@ -0,0 +1,57 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#ifndef KOKKOS_HPX_VIEWETIAVAIL_HPP +#define KOKKOS_HPX_VIEWETIAVAIL_HPP + +namespace Kokkos { +namespace Impl { +#define KOKKOS_IMPL_VIEWCOPY_ETI_AVAIL_EXECSPACE Kokkos::Experimental::HPX + +#include + +#undef KOKKOS_IMPL_VIEWCOPY_ETI_AVAIL_EXECSPACE +} +} +#endif + diff --git a/lib/kokkos/core/src/HPX/Kokkos_HPX_ViewCopyETIDecl.hpp b/lib/kokkos/core/src/HPX/Kokkos_HPX_ViewCopyETIDecl.hpp new file mode 100644 index 0000000000000000000000000000000000000000..aa1c2f15185ab653a39b14e994f57a903227e809 --- /dev/null +++ b/lib/kokkos/core/src/HPX/Kokkos_HPX_ViewCopyETIDecl.hpp @@ -0,0 +1,57 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#ifndef KOKKOS_HPX_VIEWETIDECL_HPP +#define KOKKOS_HPX_VIEWETIDECL_HPP + +namespace Kokkos { +namespace Impl { +#define KOKKOS_IMPL_VIEWCOPY_ETI_AVAIL_EXECSPACE Kokkos::Experimental::HPX + +#include + +#undef KOKKOS_IMPL_VIEWCOPY_ETI_AVAIL_EXECSPACE +} +} +#endif + diff --git a/lib/kokkos/core/src/HPX/Kokkos_HPX_WorkGraphPolicy.hpp b/lib/kokkos/core/src/HPX/Kokkos_HPX_WorkGraphPolicy.hpp new file mode 100644 index 0000000000000000000000000000000000000000..4dd28dd994ca6884515b8af7a16cee622a489b89 --- /dev/null +++ b/lib/kokkos/core/src/HPX/Kokkos_HPX_WorkGraphPolicy.hpp @@ -0,0 +1,116 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#ifndef KOKKOS_HPX_WORKGRAPHPOLICY_HPP +#define KOKKOS_HPX_WORKGRAPHPOLICY_HPP + +#include +#include + +namespace Kokkos { +namespace Impl { + +template +class ParallelFor, + Kokkos::Experimental::HPX> { +private: + using Policy = Kokkos::WorkGraphPolicy; + using WorkTag = typename Policy::work_tag; + + Policy m_policy; + FunctorType m_functor; + + template + typename std::enable_if::value>::type + execute_functor(const std::int32_t w) const noexcept { + m_functor(w); + } + + template + typename std::enable_if::value>::type + execute_functor(const std::int32_t w) const noexcept { + const TagType t{}; + m_functor(t, w); + } + +public: + void execute() const { + dispatch_execute_task(this); + Kokkos::Experimental::HPX().fence(); + } + + void execute_task() const { + const int num_worker_threads = Kokkos::Experimental::HPX::concurrency(); + + using hpx::apply; + using hpx::lcos::local::counting_semaphore; + + counting_semaphore sem(0); + + for (int thread = 0; thread < num_worker_threads; ++thread) { + apply([this, &sem]() { + std::int32_t w = m_policy.pop_work(); + while (w != Policy::COMPLETED_TOKEN) { + if (w != Policy::END_TOKEN) { + execute_functor(w); + m_policy.completed_work(w); + } + + w = m_policy.pop_work(); + } + + sem.signal(1); + }); + } + + sem.wait(num_worker_threads); + } + + inline ParallelFor(const FunctorType &arg_functor, const Policy &arg_policy) + : m_policy(arg_policy), m_functor(arg_functor) {} +}; + +} // namespace Impl +} // namespace Kokkos + +#endif /* #define KOKKOS_HPX_WORKGRAPHPOLICY_HPP */ diff --git a/lib/kokkos/core/src/KokkosExp_MDRangePolicy.hpp b/lib/kokkos/core/src/KokkosExp_MDRangePolicy.hpp index fb0d6cde8424979efe871c1e35bb457eec5b04fa..1972aa485bd3242857486fd2bc8fc2ab4fbd1d1a 100644 --- a/lib/kokkos/core/src/KokkosExp_MDRangePolicy.hpp +++ b/lib/kokkos/core/src/KokkosExp_MDRangePolicy.hpp @@ -125,6 +125,8 @@ struct MDRangePolicy using traits = Kokkos::Impl::PolicyTraits; using range_policy = RangePolicy; + typename traits::execution_space m_space; + using impl_range_policy = RangePolicy< typename traits::execution_space , typename traits::schedule_type , typename traits::index_type @@ -132,6 +134,9 @@ struct MDRangePolicy typedef MDRangePolicy execution_policy; // needed for is_execution_space interrogation + template + friend struct MDRangePolicy; + static_assert( !std::is_same::value , "Kokkos Error: MD iteration pattern not defined" ); @@ -192,13 +197,54 @@ struct MDRangePolicy static constexpr int Right = static_cast( Iterate::Right ); static constexpr int Left = static_cast( Iterate::Left ); + KOKKOS_INLINE_FUNCTION const typename traits::execution_space & space() const { return m_space ; } + template < typename LT , typename UT , typename TT = array_index_type > + MDRangePolicy(std::initializer_list const& lower, std::initializer_list const& upper, std::initializer_list const& tile = {} ) + : m_space() { + init(lower, upper, tile); + } + + template < typename LT , typename UT , typename TT = array_index_type > + MDRangePolicy(const typename traits::execution_space & work_space, + std::initializer_list const& lower, std::initializer_list const& upper, std::initializer_list const& tile = {} ) + : m_space( work_space ) { + init(lower, upper, tile); + } + MDRangePolicy( point_type const& lower, point_type const& upper, tile_type const& tile = tile_type{} ) - : m_lower(lower) + : m_space() + , m_lower(lower) , m_upper(upper) , m_tile(tile) , m_num_tiles(1) - , m_prod_tile_dims(1) - { + , m_prod_tile_dims(1) { + init(); + } + + MDRangePolicy( const typename traits::execution_space & work_space, + point_type const& lower, point_type const& upper, tile_type const& tile = tile_type{} ) + : m_space( work_space ) + , m_lower(lower) + , m_upper(upper) + , m_tile(tile) + , m_num_tiles(1) + , m_prod_tile_dims(1) { + init(); + } + + template + MDRangePolicy( const MDRangePolicy p ): + m_space(p.m_space), + m_lower(p.m_lower), + m_upper(p.m_upper), + m_tile(p.m_tile), + m_tile_end(p.m_tile_end), + m_num_tiles(p.m_num_tiles), + m_prod_tile_dims(p.m_prod_tile_dims) {} + +private: + + void init() { // Host if ( true #if defined(KOKKOS_ENABLE_CUDA) @@ -211,7 +257,7 @@ struct MDRangePolicy { index_type span; for (int i=0; i 0)) ) @@ -311,11 +357,9 @@ struct MDRangePolicy #endif } - template < typename LT , typename UT , typename TT = array_index_type > - MDRangePolicy( std::initializer_list const& lower, std::initializer_list const& upper, std::initializer_list const& tile = {} ) + void init( std::initializer_list const& lower, std::initializer_list const& upper, std::initializer_list const& tile = {} ) { - if(static_cast(m_lower.size()) != rank || static_cast(m_upper.size()) != rank) Kokkos::abort("MDRangePolicy: Constructor initializer lists have wrong size"); @@ -589,5 +633,26 @@ void md_parallel_reduce( const std::string& str } } // namespace Kokkos::Experimental #endif +namespace Kokkos { +namespace Experimental { +namespace Impl { + +template +struct PolicyPropertyAdaptor,MDRangePolicy> { + typedef MDRangePolicy policy_in_t; + typedef MDRangePolicy> policy_out_t; +}; + +} +} +} + + #endif //KOKKOS_CORE_EXP_MD_RANGE_POLICY_HPP diff --git a/lib/kokkos/core/src/Kokkos_Atomic.hpp b/lib/kokkos/core/src/Kokkos_Atomic.hpp index cf0f25969dc4778f4909aab35f66557d4721e692..c2268bd35f71b48131492e118f34910a323bd9b3 100644 --- a/lib/kokkos/core/src/Kokkos_Atomic.hpp +++ b/lib/kokkos/core/src/Kokkos_Atomic.hpp @@ -90,6 +90,7 @@ #if ! defined( KOKKOS_ENABLE_GNU_ATOMICS ) && \ ! defined( KOKKOS_ENABLE_INTEL_ATOMICS ) && \ ! defined( KOKKOS_ENABLE_OPENMP_ATOMICS ) && \ + ! defined( KOKKOS_ENABLE_STD_ATOMICS ) && \ ! defined( KOKKOS_ENABLE_SERIAL_ATOMICS ) // Compiling for non-Cuda atomic implementation has not been pre-selected. @@ -168,6 +169,12 @@ const char * atomic_query_version() } // namespace Kokkos +//---------------------------------------------------------------------------- +// Atomic Memory Orders +// +// Implements Strongly-typed analogs of C++ standard memory orders +#include "impl/Kokkos_Atomic_Memory_Order.hpp" + #if defined( KOKKOS_ENABLE_ROCM ) namespace Kokkos { namespace Impl { @@ -287,6 +294,14 @@ void unlock_address_rocm_space(void* ptr); #ifndef _WIN32 #include "impl/Kokkos_Atomic_Generic.hpp" #endif + +//---------------------------------------------------------------------------- +// Provide atomic loads and stores with memory order semantics + +#include "impl/Kokkos_Atomic_Load.hpp" +#include "impl/Kokkos_Atomic_Store.hpp" + + //---------------------------------------------------------------------------- // This atomic-style macro should be an inlined function, not a macro diff --git a/lib/kokkos/core/src/Kokkos_Complex.hpp b/lib/kokkos/core/src/Kokkos_Complex.hpp index 08cbba3b31f4a3b1214b9b84418df5d21cb4828f..a3ada5d55ea1a04a0d0512873379767ef567f408 100644 --- a/lib/kokkos/core/src/Kokkos_Complex.hpp +++ b/lib/kokkos/core/src/Kokkos_Complex.hpp @@ -631,8 +631,10 @@ RealType real (const complex& x) { template KOKKOS_INLINE_FUNCTION RealType abs (const complex& x) { - // FIXME (mfh 31 Oct 2014) Scale to avoid unwarranted overflow. - return std::sqrt (real (x) * real (x) + imag (x) * imag (x)); +#ifndef __CUDA_ARCH__ + using std::hypot; +#endif + return hypot(x.real(),x.imag()); } //! Power of a complex number diff --git a/lib/kokkos/core/src/Kokkos_Concepts.hpp b/lib/kokkos/core/src/Kokkos_Concepts.hpp index 117469b0a25cd35b38761791a42b5650530f8217..98ae141de414833e07bdc1128c721f446877f2b5 100644 --- a/lib/kokkos/core/src/Kokkos_Concepts.hpp +++ b/lib/kokkos/core/src/Kokkos_Concepts.hpp @@ -79,6 +79,45 @@ struct IndexType using type = T; }; +namespace Experimental { + struct WorkItemProperty { + template + struct ImplWorkItemProperty { + static const unsigned value = Property; + using work_item_property = ImplWorkItemProperty; + }; + + constexpr static const ImplWorkItemProperty<0> None = ImplWorkItemProperty<0>(); + constexpr static const ImplWorkItemProperty<1> HintLightWeight = ImplWorkItemProperty<1>(); + constexpr static const ImplWorkItemProperty<2> HintHeavyWeight = ImplWorkItemProperty<2>(); + constexpr static const ImplWorkItemProperty<4> HintRegular = ImplWorkItemProperty<4>(); + constexpr static const ImplWorkItemProperty<8> HintIrregular = ImplWorkItemProperty<8>(); + typedef ImplWorkItemProperty<0> None_t; + typedef ImplWorkItemProperty<1> HintLightWeight_t; + typedef ImplWorkItemProperty<2> HintHeavyWeight_t; + typedef ImplWorkItemProperty<4> HintRegular_t; + typedef ImplWorkItemProperty<8> HintIrregular_t; + }; + +template +inline constexpr WorkItemProperty::ImplWorkItemProperty operator | + (WorkItemProperty::ImplWorkItemProperty, WorkItemProperty::ImplWorkItemProperty) { + return WorkItemProperty::ImplWorkItemProperty(); +} + +template +inline constexpr WorkItemProperty::ImplWorkItemProperty operator & + (WorkItemProperty::ImplWorkItemProperty, WorkItemProperty::ImplWorkItemProperty) { + return WorkItemProperty::ImplWorkItemProperty(); +} + +template +inline constexpr bool operator == (WorkItemProperty::ImplWorkItemProperty, WorkItemProperty::ImplWorkItemProperty) { + return pv1 == pv2; +} + +} + /**\brief Specify Launch Bounds for CUDA execution. * * If no launch bounds specified then do not set launch bounds. @@ -105,9 +144,13 @@ namespace Kokkos { template< typename T > struct is_ ## CONCEPT { \ private: \ template< typename , typename = std::true_type > struct have : std::false_type {}; \ - template< typename U > struct have::type, \ - typename std::remove_cv::type \ + template< typename U > struct have::type, \ + typename std::remove_cv::type \ + >::type> : std::true_type {}; \ + template< typename U > struct have::type, \ + typename std::remove_cv::type \ >::type> : std::true_type {}; \ public: \ enum { value = is_ ## CONCEPT::template have::value }; \ @@ -121,6 +164,9 @@ KOKKOS_IMPL_IS_CONCEPT( execution_space ) KOKKOS_IMPL_IS_CONCEPT( execution_policy ) KOKKOS_IMPL_IS_CONCEPT( array_layout ) KOKKOS_IMPL_IS_CONCEPT( reducer ) +namespace Experimental { +KOKKOS_IMPL_IS_CONCEPT( work_item_property ) +} namespace Impl { @@ -138,6 +184,8 @@ KOKKOS_IMPL_IS_CONCEPT( iteration_pattern ) KOKKOS_IMPL_IS_CONCEPT( schedule_type ) KOKKOS_IMPL_IS_CONCEPT( index_type ) KOKKOS_IMPL_IS_CONCEPT( launch_bounds ) +KOKKOS_IMPL_IS_CONCEPT( thread_team_member ) +KOKKOS_IMPL_IS_CONCEPT( host_thread_team_member ) } diff --git a/lib/kokkos/core/src/Kokkos_CopyViews.hpp b/lib/kokkos/core/src/Kokkos_CopyViews.hpp index 31605c9d39c4304b0a0ae8287be85f03e1164de7..f919fdb75518f8dc7cd57ab28b34a0a7926a2b46 100644 --- a/lib/kokkos/core/src/Kokkos_CopyViews.hpp +++ b/lib/kokkos/core/src/Kokkos_CopyViews.hpp @@ -186,9 +186,9 @@ struct ViewFill typedef Kokkos::RangePolicy> policy_type; ViewFill(const ViewType& a_, typename ViewType::const_value_type& val_):a(a_),val(val_) { - ExecSpace::fence(); + ExecSpace().fence(); Kokkos::parallel_for("Kokkos::ViewFill-1D",policy_type(0,a.extent(0)),*this); - ExecSpace::fence(); + ExecSpace().fence(); } KOKKOS_INLINE_FUNCTION @@ -206,10 +206,10 @@ struct ViewFill typedef Kokkos::MDRangePolicy> policy_type; ViewFill(const ViewType& a_, typename ViewType::const_value_type& val_):a(a_),val(val_) { - ExecSpace::fence(); + ExecSpace().fence(); Kokkos::parallel_for("Kokkos::ViewFill-2D", policy_type({0,0},{a.extent(0),a.extent(1)}),*this); - ExecSpace::fence(); + ExecSpace().fence(); } KOKKOS_INLINE_FUNCTION @@ -227,10 +227,10 @@ struct ViewFill typedef Kokkos::MDRangePolicy> policy_type; ViewFill(const ViewType& a_, typename ViewType::const_value_type& val_):a(a_),val(val_) { - ExecSpace::fence(); + ExecSpace().fence(); Kokkos::parallel_for("Kokkos::ViewFill-3D", policy_type({0,0,0},{a.extent(0),a.extent(1),a.extent(2)}),*this); - ExecSpace::fence(); + ExecSpace().fence(); } KOKKOS_INLINE_FUNCTION @@ -248,10 +248,10 @@ struct ViewFill typedef Kokkos::MDRangePolicy> policy_type; ViewFill(const ViewType& a_, typename ViewType::const_value_type& val_):a(a_),val(val_) { - ExecSpace::fence(); + ExecSpace().fence(); Kokkos::parallel_for("Kokkos::ViewFill-4D", policy_type({0,0,0,0},{a.extent(0),a.extent(1),a.extent(2),a.extent(3)}),*this); - ExecSpace::fence(); + ExecSpace().fence(); } KOKKOS_INLINE_FUNCTION @@ -269,10 +269,10 @@ struct ViewFill typedef Kokkos::MDRangePolicy> policy_type; ViewFill(const ViewType& a_, typename ViewType::const_value_type& val_):a(a_),val(val_) { - ExecSpace::fence(); + ExecSpace().fence(); Kokkos::parallel_for("Kokkos::ViewFill-5D", policy_type({0,0,0,0,0},{a.extent(0),a.extent(1),a.extent(2),a.extent(3),a.extent(4)}),*this); - ExecSpace::fence(); + ExecSpace().fence(); } KOKKOS_INLINE_FUNCTION @@ -290,10 +290,10 @@ struct ViewFill typedef Kokkos::MDRangePolicy> policy_type; ViewFill(const ViewType& a_, typename ViewType::const_value_type& val_):a(a_),val(val_) { - ExecSpace::fence(); + ExecSpace().fence(); Kokkos::parallel_for("Kokkos::ViewFill-6D", policy_type({0,0,0,0,0,0},{a.extent(0),a.extent(1),a.extent(2),a.extent(3),a.extent(4),a.extent(5)}),*this); - ExecSpace::fence(); + ExecSpace().fence(); } KOKKOS_INLINE_FUNCTION @@ -311,11 +311,11 @@ struct ViewFill typedef Kokkos::MDRangePolicy> policy_type; ViewFill(const ViewType& a_, typename ViewType::const_value_type& val_):a(a_),val(val_) { - ExecSpace::fence(); + ExecSpace().fence(); Kokkos::parallel_for("Kokkos::ViewFill-7D", policy_type({0,0,0,0,0,0},{a.extent(0),a.extent(1),a.extent(2),a.extent(3), a.extent(5),a.extent(6)}),*this); - ExecSpace::fence(); + ExecSpace().fence(); } KOKKOS_INLINE_FUNCTION @@ -335,11 +335,11 @@ struct ViewFill typedef Kokkos::MDRangePolicy> policy_type; ViewFill(const ViewType& a_, typename ViewType::const_value_type& val_):a(a_),val(val_) { - ExecSpace::fence(); + ExecSpace().fence(); Kokkos::parallel_for("Kokkos::ViewFill-8D", policy_type({0,0,0,0,0,0},{a.extent(0),a.extent(1),a.extent(3), a.extent(5),a.extent(6),a.extent(7)}),*this); - ExecSpace::fence(); + ExecSpace().fence(); } KOKKOS_INLINE_FUNCTION @@ -437,10 +437,10 @@ struct ViewCopy> policy_type; ViewCopy(const ViewTypeA& a_, const ViewTypeB& b_):a(a_),b(b_) { - ExecSpace::fence(); + ExecSpace().fence(); Kokkos::parallel_for("Kokkos::ViewCopy-1D", policy_type(0,a.extent(0)),*this); - ExecSpace::fence(); + ExecSpace().fence(); } KOKKOS_INLINE_FUNCTION @@ -459,10 +459,10 @@ struct ViewCopy> policy_type; ViewCopy(const ViewTypeA& a_, const ViewTypeB& b_):a(a_),b(b_) { - ExecSpace::fence(); + ExecSpace().fence(); Kokkos::parallel_for("Kokkos::ViewCopy-2D", policy_type({0,0},{a.extent(0),a.extent(1)}),*this); - ExecSpace::fence(); + ExecSpace().fence(); } KOKKOS_INLINE_FUNCTION @@ -482,10 +482,10 @@ struct ViewCopy> policy_type; ViewCopy(const ViewTypeA& a_, const ViewTypeB& b_):a(a_),b(b_) { - ExecSpace::fence(); + ExecSpace().fence(); Kokkos::parallel_for("Kokkos::ViewCopy-3D", policy_type({0,0,0},{a.extent(0),a.extent(1),a.extent(2)}),*this); - ExecSpace::fence(); + ExecSpace().fence(); } KOKKOS_INLINE_FUNCTION @@ -505,11 +505,11 @@ struct ViewCopy> policy_type; ViewCopy(const ViewTypeA& a_, const ViewTypeB& b_):a(a_),b(b_) { - ExecSpace::fence(); + ExecSpace().fence(); Kokkos::parallel_for("Kokkos::ViewCopy-4D", policy_type({0,0,0,0},{a.extent(0),a.extent(1),a.extent(2), a.extent(3)}),*this); - ExecSpace::fence(); + ExecSpace().fence(); } KOKKOS_INLINE_FUNCTION @@ -530,11 +530,11 @@ struct ViewCopy> policy_type; ViewCopy(const ViewTypeA& a_, const ViewTypeB& b_):a(a_),b(b_) { - ExecSpace::fence(); + ExecSpace().fence(); Kokkos::parallel_for("Kokkos::ViewCopy-5D", policy_type({0,0,0,0,0},{a.extent(0),a.extent(1),a.extent(2), a.extent(3),a.extent(4)}),*this); - ExecSpace::fence(); + ExecSpace().fence(); } KOKKOS_INLINE_FUNCTION @@ -555,11 +555,11 @@ struct ViewCopy> policy_type; ViewCopy(const ViewTypeA& a_, const ViewTypeB& b_):a(a_),b(b_) { - ExecSpace::fence(); + ExecSpace().fence(); Kokkos::parallel_for("Kokkos::ViewCopy-6D", policy_type({0,0,0,0,0,0},{a.extent(0),a.extent(1),a.extent(2), a.extent(3),a.extent(4),a.extent(5)}),*this); - ExecSpace::fence(); + ExecSpace().fence(); } KOKKOS_INLINE_FUNCTION @@ -581,11 +581,11 @@ struct ViewCopy> policy_type; ViewCopy(const ViewTypeA& a_, const ViewTypeB& b_):a(a_),b(b_) { - ExecSpace::fence(); + ExecSpace().fence(); Kokkos::parallel_for("Kokkos::ViewCopy-7D", policy_type({0,0,0,0,0,0},{a.extent(0),a.extent(1),a.extent(3), a.extent(4),a.extent(5),a.extent(6)}),*this); - ExecSpace::fence(); + ExecSpace().fence(); } KOKKOS_INLINE_FUNCTION @@ -607,11 +607,11 @@ struct ViewCopy> policy_type; ViewCopy(const ViewTypeA& a_, const ViewTypeB& b_):a(a_),b(b_) { - ExecSpace::fence(); + ExecSpace().fence(); Kokkos::parallel_for("Kokkos::ViewCopy-8D", policy_type({0,0,0,0,0,0},{a.extent(0),a.extent(1),a.extent(3), a.extent(5),a.extent(6),a.extent(7)}),*this); - ExecSpace::fence(); + ExecSpace().fence(); } KOKKOS_INLINE_FUNCTION @@ -1538,6 +1538,779 @@ void deep_copy } } +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- +namespace Experimental { +/** \brief A local deep copy between views of the default specialization, compatible type, + * same non-zero rank. + */ +template< class TeamType, class DT , class ... DP , class ST , class ... SP > +void KOKKOS_INLINE_FUNCTION local_deep_copy_contiguous(const TeamType& team, const View & dst, const View & src) { + Kokkos::parallel_for(Kokkos::TeamThreadRange(team, src.span()), [&] (const int& i) { + dst.data()[i] = src.data()[i]; + }); +} +//---------------------------------------------------------------------------- +template< class DT , class ... DP , class ST , class ... SP > +void KOKKOS_INLINE_FUNCTION local_deep_copy_contiguous(const View & dst, const View & src) { + + for(size_t i=0;i +void KOKKOS_INLINE_FUNCTION local_deep_copy (const TeamType& team, const View & dst, + const View & src, + typename std::enable_if<( unsigned(ViewTraits::rank) == 1 && + unsigned(ViewTraits::rank) == 1 + )>::type * = 0 ) +{ + if( dst.data() == nullptr ) { + return; + } + + const size_t N = dst.extent(0); + + team.team_barrier(); + Kokkos::parallel_for(Kokkos::TeamThreadRange(team, N), [&] (const int& i) { + dst(i) = src(i); + }); + team.team_barrier(); +} +//---------------------------------------------------------------------------- +template< class TeamType, class DT , class ... DP , class ST , class ... SP > +void KOKKOS_INLINE_FUNCTION local_deep_copy (const TeamType& team, const View & dst, + const View & src, + typename std::enable_if<( unsigned(ViewTraits::rank) == 2 && + unsigned(ViewTraits::rank) == 2 + )>::type * = 0 ) +{ + if( dst.data() == nullptr ) { + return; + } + + const size_t N = dst.extent(0)*dst.extent(1); + + if ( dst.span_is_contiguous() && src.span_is_contiguous() ) { + team.team_barrier(); + local_deep_copy_contiguous(team,dst,src); + team.team_barrier(); + } else { + team.team_barrier(); + Kokkos::parallel_for(Kokkos::TeamThreadRange(team, N), [&] (const int& i) { + int i0 = i%dst.extent(0); + int i1 = i/dst.extent(0); + dst(i0,i1) = src(i0,i1); + }); + team.team_barrier(); + } +} +//---------------------------------------------------------------------------- +template< class TeamType, class DT , class ... DP , class ST , class ... SP > +void KOKKOS_INLINE_FUNCTION local_deep_copy (const TeamType& team, const View & dst, + const View & src, + typename std::enable_if<( unsigned(ViewTraits::rank) == 3 && + unsigned(ViewTraits::rank) == 3 + )>::type * = 0 ) +{ + if( dst.data() == nullptr ) { + return; + } + + const size_t N = dst.extent(0)*dst.extent(1)*dst.extent(2); + + if ( dst.span_is_contiguous() && src.span_is_contiguous() ) { + team.team_barrier(); + local_deep_copy_contiguous(team,dst,src); + team.team_barrier(); + } else { + team.team_barrier(); + Kokkos::parallel_for(Kokkos::TeamThreadRange(team, N), [&] (const int& i) { + int i0 = i%dst.extent(0); + int itmp = i/dst.extent(0); + int i1 = itmp%dst.extent(1); + int i2 = itmp/dst.extent(1); + dst(i0,i1,i2) = src(i0,i1,i2); + }); + team.team_barrier(); + } +} +//---------------------------------------------------------------------------- +template< class TeamType, class DT , class ... DP , class ST , class ... SP > +void KOKKOS_INLINE_FUNCTION local_deep_copy (const TeamType& team, const View & dst, + const View & src, + typename std::enable_if<( unsigned(ViewTraits::rank) == 4 && + unsigned(ViewTraits::rank) == 4 + )>::type * = 0 ) +{ + if( dst.data() == nullptr ) { + return; + } + + const size_t N = dst.extent(0)*dst.extent(1)*dst.extent(2)*dst.extent(3); + + if ( dst.span_is_contiguous() && src.span_is_contiguous() ) { + team.team_barrier(); + local_deep_copy_contiguous(team,dst,src); + team.team_barrier(); + } else { + team.team_barrier(); + Kokkos::parallel_for(Kokkos::TeamThreadRange(team, N), [&] (const int& i) { + int i0 = i%dst.extent(0); + int itmp = i/dst.extent(0); + int i1 = itmp%dst.extent(1); + itmp = itmp/dst.extent(1); + int i2 = itmp%dst.extent(2); + int i3 = itmp/dst.extent(2); + dst(i0,i1,i2,i3) = src(i0,i1,i2,i3); + }); + team.team_barrier(); + } +} +//---------------------------------------------------------------------------- +template< class TeamType, class DT , class ... DP , class ST , class ... SP > +void KOKKOS_INLINE_FUNCTION local_deep_copy (const TeamType& team, const View & dst, + const View & src, + typename std::enable_if<( unsigned(ViewTraits::rank) == 5 && + unsigned(ViewTraits::rank) == 5 + )>::type * = 0 ) +{ + if( dst.data() == nullptr ) { + return; + } + + const size_t N = dst.extent(0)*dst.extent(1)*dst.extent(2)*dst.extent(3)*dst.extent(4); + + if ( dst.span_is_contiguous() && src.span_is_contiguous() ) { + team.team_barrier(); + local_deep_copy_contiguous(team,dst,src); + team.team_barrier(); + } else { + team.team_barrier(); + Kokkos::parallel_for(Kokkos::TeamThreadRange(team, N), [&] (const int& i) { + int i0 = i%dst.extent(0); + int itmp = i/dst.extent(0); + int i1 = itmp%dst.extent(1); + itmp = itmp/dst.extent(1); + int i2 = itmp%dst.extent(2); + itmp = itmp/dst.extent(2); + int i3 = itmp%dst.extent(3); + int i4 = itmp/dst.extent(3); + dst(i0,i1,i2,i3,i4) = src(i0,i1,i2,i3,i4); + }); + team.team_barrier(); + } +} +//---------------------------------------------------------------------------- +template< class TeamType, class DT , class ... DP , class ST , class ... SP > +void KOKKOS_INLINE_FUNCTION local_deep_copy (const TeamType& team, const View & dst, + const View & src, + typename std::enable_if<( unsigned(ViewTraits::rank) == 6 && + unsigned(ViewTraits::rank) == 6 + )>::type * = 0 ) +{ + if( dst.data() == nullptr ) { + return; + } + + const size_t N = dst.extent(0)*dst.extent(1)*dst.extent(2)*dst.extent(3)*dst.extent(4)*dst.extent(5); + + if ( dst.span_is_contiguous() && src.span_is_contiguous() ) { + team.team_barrier(); + local_deep_copy_contiguous(team,dst,src); + team.team_barrier(); + } else { + team.team_barrier(); + Kokkos::parallel_for(Kokkos::TeamThreadRange(team, N), [&] (const int& i) { + int i0 = i%dst.extent(0); + int itmp = i/dst.extent(0); + int i1 = itmp%dst.extent(1); + itmp = itmp/dst.extent(1); + int i2 = itmp%dst.extent(2); + itmp = itmp/dst.extent(2); + int i3 = itmp%dst.extent(3); + itmp = itmp/dst.extent(3); + int i4 = itmp%dst.extent(4); + int i5 = itmp/dst.extent(4); + dst(i0,i1,i2,i3,i4,i5) = src(i0,i1,i2,i3,i4,i5); + }); + team.team_barrier(); + } +} +//---------------------------------------------------------------------------- +template< class TeamType, class DT , class ... DP , class ST , class ... SP > +void KOKKOS_INLINE_FUNCTION local_deep_copy (const TeamType& team, const View & dst, + const View & src, + typename std::enable_if<( unsigned(ViewTraits::rank) == 7 && + unsigned(ViewTraits::rank) == 7 + )>::type * = 0 ) +{ + if( dst.data() == nullptr ) { + return; + } + + const size_t N = dst.extent(0)*dst.extent(1)*dst.extent(2)*dst.extent(3)*dst.extent(4)*dst.extent(5)*dst.extent(6); + + if ( dst.span_is_contiguous() && src.span_is_contiguous() ) { + team.team_barrier(); + local_deep_copy_contiguous(team,dst,src); + team.team_barrier(); + } else { + team.team_barrier(); + Kokkos::parallel_for(Kokkos::TeamThreadRange(team, N), [&] (const int& i) { + int i0 = i%dst.extent(0); + int itmp = i/dst.extent(0); + int i1 = itmp%dst.extent(1); + itmp = itmp/dst.extent(1); + int i2 = itmp%dst.extent(2); + itmp = itmp/dst.extent(2); + int i3 = itmp%dst.extent(3); + itmp = itmp/dst.extent(3); + int i4 = itmp%dst.extent(4); + itmp = itmp/dst.extent(4); + int i5 = itmp%dst.extent(5); + int i6 = itmp/dst.extent(5); + dst(i0,i1,i2,i3,i4,i5,i6) = src(i0,i1,i2,i3,i4,i5,i6); + }); + team.team_barrier(); + } +} +//---------------------------------------------------------------------------- +template< class DT , class ... DP , class ST , class ... SP > +void KOKKOS_INLINE_FUNCTION local_deep_copy (const View & dst, + const View & src, + typename std::enable_if<( unsigned(ViewTraits::rank) == 1 && + unsigned(ViewTraits::rank) == 1 + )>::type * = 0 ) +{ + if( dst.data() == nullptr ) { + return; + } + + const size_t N = dst.extent(0); + + + for(size_t i=0;i +void KOKKOS_INLINE_FUNCTION local_deep_copy (const View & dst, + const View & src, + typename std::enable_if<( unsigned(ViewTraits::rank) == 2 && + unsigned(ViewTraits::rank) == 2 + )>::type * = 0 ) +{ + if( dst.data() == nullptr ) { + return; + } + + if ( dst.span_is_contiguous() && src.span_is_contiguous() ) { + local_deep_copy_contiguous(dst,src); + } else { + + for(size_t i0=0;i0 +void KOKKOS_INLINE_FUNCTION local_deep_copy (const View & dst, + const View & src, + typename std::enable_if<( unsigned(ViewTraits::rank) == 3 && + unsigned(ViewTraits::rank) == 3 + )>::type * = 0 ) +{ + if( dst.data() == nullptr ) { + return; + } + + if ( dst.span_is_contiguous() && src.span_is_contiguous() ) { + local_deep_copy_contiguous(dst,src); + } else { + + for(size_t i0=0;i0 +void KOKKOS_INLINE_FUNCTION local_deep_copy (const View & dst, + const View & src, + typename std::enable_if<( unsigned(ViewTraits::rank) == 4 && + unsigned(ViewTraits::rank) == 4 + )>::type * = 0 ) +{ + if( dst.data() == nullptr ) { + return; + } + + if ( dst.span_is_contiguous() && src.span_is_contiguous() ) { + local_deep_copy_contiguous(dst,src); + } else { + + for(size_t i0=0;i0 +void KOKKOS_INLINE_FUNCTION local_deep_copy (const View & dst, + const View & src, + typename std::enable_if<( unsigned(ViewTraits::rank) == 5 && + unsigned(ViewTraits::rank) == 5 + )>::type * = 0 ) +{ + if( dst.data() == nullptr ) { + return; + } + + if ( dst.span_is_contiguous() && src.span_is_contiguous() ) { + local_deep_copy_contiguous(dst,src); + } else { + + for(size_t i0=0;i0 +void KOKKOS_INLINE_FUNCTION local_deep_copy (const View & dst, + const View & src, + typename std::enable_if<( unsigned(ViewTraits::rank) == 6 && + unsigned(ViewTraits::rank) == 6 + )>::type * = 0 ) +{ + if( dst.data() == nullptr ) { + return; + } + + if ( dst.span_is_contiguous() && src.span_is_contiguous() ) { + local_deep_copy_contiguous(dst,src); + } else { + + for(size_t i0=0;i0 +void KOKKOS_INLINE_FUNCTION local_deep_copy (const View & dst, + const View & src, + typename std::enable_if<( unsigned(ViewTraits::rank) == 7 && + unsigned(ViewTraits::rank) == 7 + )>::type * = 0 ) +{ + if( dst.data() == nullptr ) { + return; + } + + if ( dst.span_is_contiguous() && src.span_is_contiguous() ) { + local_deep_copy_contiguous(dst,src); + } else { + + for(size_t i0=0;i0 +void KOKKOS_INLINE_FUNCTION local_deep_copy_contiguous(const TeamType& team, const View & dst, typename ViewTraits::const_value_type & value) { + Kokkos::parallel_for(Kokkos::TeamThreadRange(team, dst.span()), [&] (const int& i) { + dst.data()[i] = value; + }); +} +//---------------------------------------------------------------------------- +template< class DT , class ... DP > +void KOKKOS_INLINE_FUNCTION local_deep_copy_contiguous(const View & dst, typename ViewTraits::const_value_type & value) { + + for(size_t i=0;i +void KOKKOS_INLINE_FUNCTION local_deep_copy (const TeamType& team, const View & dst, + typename ViewTraits::const_value_type & value, + typename std::enable_if<( unsigned(ViewTraits::rank) == 1 )>::type * = 0 ) +{ + if( dst.data() == nullptr ) { + return; + } + + const size_t N = dst.extent(0); + + team.team_barrier(); + Kokkos::parallel_for(Kokkos::TeamThreadRange(team, N), [&] (const int& i) { + dst(i) = value; + }); + team.team_barrier(); +} +//---------------------------------------------------------------------------- +template< class TeamType, class DT , class ... DP > +void KOKKOS_INLINE_FUNCTION local_deep_copy (const TeamType& team, const View & dst, + typename ViewTraits::const_value_type & value, + typename std::enable_if<( unsigned(ViewTraits::rank) == 2 )>::type * = 0 ) +{ + if( dst.data() == nullptr ) { + return; + } + + const size_t N = dst.extent(0)*dst.extent(1); + + if ( dst.span_is_contiguous() ) { + team.team_barrier(); + local_deep_copy_contiguous(team,dst,value); + team.team_barrier(); + } else { + team.team_barrier(); + Kokkos::parallel_for(Kokkos::TeamThreadRange(team, N), [&] (const int& i) { + int i0 = i%dst.extent(0); + int i1 = i/dst.extent(0); + dst(i0,i1) = value; + }); + team.team_barrier(); + } +} +//---------------------------------------------------------------------------- +template< class TeamType, class DT , class ... DP > +void KOKKOS_INLINE_FUNCTION local_deep_copy (const TeamType& team, const View & dst, + typename ViewTraits::const_value_type & value, + typename std::enable_if<( unsigned(ViewTraits::rank) == 3 )>::type * = 0 ) +{ + if( dst.data() == nullptr ) { + return; + } + + const size_t N = dst.extent(0)*dst.extent(1)*dst.extent(2); + + if ( dst.span_is_contiguous() ) { + team.team_barrier(); + local_deep_copy_contiguous(team,dst,value); + team.team_barrier(); + } else { + team.team_barrier(); + Kokkos::parallel_for(Kokkos::TeamThreadRange(team, N), [&] (const int& i) { + int i0 = i%dst.extent(0); + int itmp = i/dst.extent(0); + int i1 = itmp%dst.extent(1); + int i2 = itmp/dst.extent(1); + dst(i0,i1,i2) = value; + }); + team.team_barrier(); + } +} +//---------------------------------------------------------------------------- +template< class TeamType, class DT , class ... DP > +void KOKKOS_INLINE_FUNCTION local_deep_copy (const TeamType& team, const View & dst, + typename ViewTraits::const_value_type & value, + typename std::enable_if<( unsigned(ViewTraits::rank) == 4 )>::type * = 0 ) +{ + if( dst.data() == nullptr ) { + return; + } + + const size_t N = dst.extent(0)*dst.extent(1)*dst.extent(2)*dst.extent(3); + + if ( dst.span_is_contiguous() ) { + team.team_barrier(); + local_deep_copy_contiguous(team,dst,value); + team.team_barrier(); + } else { + team.team_barrier(); + Kokkos::parallel_for(Kokkos::TeamThreadRange(team, N), [&] (const int& i) { + int i0 = i%dst.extent(0); + int itmp = i/dst.extent(0); + int i1 = itmp%dst.extent(1); + itmp = itmp/dst.extent(1); + int i2 = itmp%dst.extent(2); + int i3 = itmp/dst.extent(2); + dst(i0,i1,i2,i3) = value; + }); + team.team_barrier(); + } +} +//---------------------------------------------------------------------------- +template< class TeamType, class DT , class ... DP > +void KOKKOS_INLINE_FUNCTION local_deep_copy (const TeamType& team, const View & dst, + typename ViewTraits::const_value_type & value, + typename std::enable_if<( unsigned(ViewTraits::rank) == 5 )>::type * = 0 ) +{ + if( dst.data() == nullptr ) { + return; + } + + const size_t N = dst.extent(0)*dst.extent(1)*dst.extent(2)*dst.extent(3)*dst.extent(4); + + if ( dst.span_is_contiguous() ) { + team.team_barrier(); + local_deep_copy_contiguous(team,dst,value); + team.team_barrier(); + } else { + team.team_barrier(); + Kokkos::parallel_for(Kokkos::TeamThreadRange(team, N), [&] (const int& i) { + int i0 = i%dst.extent(0); + int itmp = i/dst.extent(0); + int i1 = itmp%dst.extent(1); + itmp = itmp/dst.extent(1); + int i2 = itmp%dst.extent(2); + itmp = itmp/dst.extent(2); + int i3 = itmp%dst.extent(3); + int i4 = itmp/dst.extent(3); + dst(i0,i1,i2,i3,i4) = value; + }); + team.team_barrier(); + } +} +//---------------------------------------------------------------------------- +template< class TeamType, class DT , class ... DP > +void KOKKOS_INLINE_FUNCTION local_deep_copy (const TeamType& team, const View & dst, + typename ViewTraits::const_value_type & value, + typename std::enable_if<( unsigned(ViewTraits::rank) == 6 )>::type * = 0 ) +{ + if( dst.data() == nullptr ) { + return; + } + + const size_t N = dst.extent(0)*dst.extent(1)*dst.extent(2)*dst.extent(3)*dst.extent(4)*dst.extent(5); + + if ( dst.span_is_contiguous() ) { + team.team_barrier(); + local_deep_copy_contiguous(team,dst,value); + team.team_barrier(); + } else { + team.team_barrier(); + Kokkos::parallel_for(Kokkos::TeamThreadRange(team, N), [&] (const int& i) { + int i0 = i%dst.extent(0); + int itmp = i/dst.extent(0); + int i1 = itmp%dst.extent(1); + itmp = itmp/dst.extent(1); + int i2 = itmp%dst.extent(2); + itmp = itmp/dst.extent(2); + int i3 = itmp%dst.extent(3); + itmp = itmp/dst.extent(3); + int i4 = itmp%dst.extent(4); + int i5 = itmp/dst.extent(4); + dst(i0,i1,i2,i3,i4,i5) = value; + }); + team.team_barrier(); + } +} +//---------------------------------------------------------------------------- +template< class TeamType, class DT , class ... DP > +void KOKKOS_INLINE_FUNCTION local_deep_copy (const TeamType& team, const View & dst, + typename ViewTraits::const_value_type & value, + typename std::enable_if<( unsigned(ViewTraits::rank) == 7 )>::type * = 0 ) +{ + if( dst.data() == nullptr ) { + return; + } + + const size_t N = dst.extent(0)*dst.extent(1)*dst.extent(2)*dst.extent(3)*dst.extent(4)*dst.extent(5)*dst.extent(6); + + if ( dst.span_is_contiguous() ) { + team.team_barrier(); + local_deep_copy_contiguous(team,dst,value); + team.team_barrier(); + } else { + team.team_barrier(); + Kokkos::parallel_for(Kokkos::TeamThreadRange(team, N), [&] (const int& i) { + int i0 = i%dst.extent(0); + int itmp = i/dst.extent(0); + int i1 = itmp%dst.extent(1); + itmp = itmp/dst.extent(1); + int i2 = itmp%dst.extent(2); + itmp = itmp/dst.extent(2); + int i3 = itmp%dst.extent(3); + itmp = itmp/dst.extent(3); + int i4 = itmp%dst.extent(4); + itmp = itmp/dst.extent(4); + int i5 = itmp%dst.extent(5); + int i6 = itmp/dst.extent(5); + dst(i0,i1,i2,i3,i4,i5,i6) = value; + }); + team.team_barrier(); + } +} +//---------------------------------------------------------------------------- +template< class DT , class ... DP > +void KOKKOS_INLINE_FUNCTION local_deep_copy (const View & dst, + typename ViewTraits::const_value_type & value, + typename std::enable_if<( unsigned(ViewTraits::rank) == 1 + )>::type * = 0 ) +{ + if( dst.data() == nullptr ) { + return; + } + + const size_t N = dst.extent(0); + + + for(size_t i=0;i +void KOKKOS_INLINE_FUNCTION local_deep_copy (const View & dst, + typename ViewTraits::const_value_type & value, + typename std::enable_if<( unsigned(ViewTraits::rank) == 2 + )>::type * = 0 ) +{ + if( dst.data() == nullptr ) { + return; + } + + if ( dst.span_is_contiguous() ) { + local_deep_copy_contiguous(dst,value); + } else { + + for(size_t i0=0;i0 +void KOKKOS_INLINE_FUNCTION local_deep_copy (const View & dst, + typename ViewTraits::const_value_type & value, + typename std::enable_if<( unsigned(ViewTraits::rank) == 3 + )>::type * = 0 ) +{ + if( dst.data() == nullptr ) { + return; + } + + if ( dst.span_is_contiguous() ) { + local_deep_copy_contiguous(dst,value); + } else { + + for(size_t i0=0;i0 +void KOKKOS_INLINE_FUNCTION local_deep_copy (const View & dst, + typename ViewTraits::const_value_type & value, + typename std::enable_if<( unsigned(ViewTraits::rank) == 4 + )>::type * = 0 ) +{ + if( dst.data() == nullptr ) { + return; + } + + if ( dst.span_is_contiguous() ) { + local_deep_copy_contiguous(dst,value); + } else { + + for(size_t i0=0;i0 +void KOKKOS_INLINE_FUNCTION local_deep_copy (const View & dst, + typename ViewTraits::const_value_type & value, + typename std::enable_if<( unsigned(ViewTraits::rank) == 5 + )>::type * = 0 ) +{ + if( dst.data() == nullptr ) { + return; + } + + if ( dst.span_is_contiguous() ) { + local_deep_copy_contiguous(dst,value); + } else { + + for(size_t i0=0;i0 +void KOKKOS_INLINE_FUNCTION local_deep_copy (const View & dst, + typename ViewTraits::const_value_type & value, + typename std::enable_if<( unsigned(ViewTraits::rank) == 6 + )>::type * = 0 ) +{ + if( dst.data() == nullptr ) { + return; + } + + if ( dst.span_is_contiguous() ) { + local_deep_copy_contiguous(dst,value); + } else { + + for(size_t i0=0;i0 +void KOKKOS_INLINE_FUNCTION local_deep_copy (const View & dst, + typename ViewTraits::const_value_type & value, + typename std::enable_if<( unsigned(ViewTraits::rank) == 7 + )>::type * = 0 ) +{ + if( dst.data() == nullptr ) { + return; + } + + if ( dst.span_is_contiguous() ) { + local_deep_copy_contiguous(dst,value); + } else { + + for(size_t i0=0;i0::value_type >::value , "deep_copy requires non-const type" ); - ExecSpace::fence(); + ExecSpace().fence(); typedef typename View::uniform_runtime_nomemspace_type ViewTypeUniform; Kokkos::Impl::ViewFill< ViewTypeUniform >( dst , value ); - ExecSpace::fence(); + ExecSpace().fence(); } /** \brief Deep copy into a value in Host memory from a view. */ @@ -2184,6 +2957,25 @@ create_mirror_view_and_copy(const Space& , const Kokkos::View & src deep_copy(mirror, src); return mirror; } + +// Create a mirror view in a new space without initializing (specialization for same space) +template +typename Impl::MirrorViewType::view_type +create_mirror_view(const Space& , const Kokkos::View & src + , Kokkos::Impl::WithoutInitializing_t + , typename std::enable_if::is_same_memspace>::type* = 0 ) { + return src; +} + +// Create a mirror view in a new space without initializing (specialization for different space) +template +typename Impl::MirrorViewType::view_type +create_mirror_view(const Space& , const Kokkos::View & src + , Kokkos::Impl::WithoutInitializing_t + , typename std::enable_if::is_same_memspace>::type* = 0 ) { + using Mirror = typename Impl::MirrorViewType::view_type; + return Mirror(Kokkos::ViewAllocateWithoutInitializing(src.label()), src.layout()); +} } /* namespace Kokkos */ diff --git a/lib/kokkos/core/src/Kokkos_Core.hpp b/lib/kokkos/core/src/Kokkos_Core.hpp index 4d0625ee1b35c38bc92c3e1301ce0f7376d2c695..9fbba0abfa3afb6ea3ed31d51249ad2c8170396d 100644 --- a/lib/kokkos/core/src/Kokkos_Core.hpp +++ b/lib/kokkos/core/src/Kokkos_Core.hpp @@ -66,6 +66,10 @@ #include #endif +#if defined( KOKKOS_ENABLE_HPX ) +#include +#endif + #if defined( KOKKOS_ENABLE_THREADS ) #include #endif @@ -87,6 +91,7 @@ #include #include #include +#include #include diff --git a/lib/kokkos/core/src/Kokkos_Core_fwd.hpp b/lib/kokkos/core/src/Kokkos_Core_fwd.hpp index 150865d0f535a430c41dd177885f72983ad3b9ca..55c6a5494ab992bba028d0afc4c67516026cac15 100644 --- a/lib/kokkos/core/src/Kokkos_Core_fwd.hpp +++ b/lib/kokkos/core/src/Kokkos_Core_fwd.hpp @@ -100,6 +100,12 @@ class Serial; ///< Execution space main process on CPU. class Qthreads; ///< Execution space with Qthreads back-end. #endif +#if defined( KOKKOS_ENABLE_HPX ) +namespace Experimental { +class HPX; ///< Execution space with HPX back-end. +} +#endif + #if defined( KOKKOS_ENABLE_THREADS ) class Threads; ///< Execution space with pthreads back-end. #endif @@ -156,6 +162,8 @@ namespace Kokkos { typedef Threads DefaultExecutionSpace; //#elif defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_QTHREADS ) // typedef Qthreads DefaultExecutionSpace; +#elif defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_HPX ) + typedef Kokkos::Experimental::HPX DefaultExecutionSpace; #elif defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_SERIAL ) typedef Serial DefaultExecutionSpace; #else @@ -176,6 +184,8 @@ namespace Kokkos { typedef Threads DefaultHostExecutionSpace; //#elif defined( KOKKOS_ENABLE_QTHREADS ) // typedef Qthreads DefaultHostExecutionSpace; +#elif defined( KOKKOS_ENABLE_HPX ) + typedef Kokkos::Experimental::HPX DefaultHostExecutionSpace; #elif defined( KOKKOS_ENABLE_SERIAL ) typedef Serial DefaultHostExecutionSpace; #else diff --git a/lib/kokkos/core/src/Kokkos_Crs.hpp b/lib/kokkos/core/src/Kokkos_Crs.hpp index ccc3944d86fb5f3ab3d59d15aea47682b6269ff0..8412ced9213d6c01dc2b6045446de5c8b8b6ec66 100644 --- a/lib/kokkos/core/src/Kokkos_Crs.hpp +++ b/lib/kokkos/core/src/Kokkos_Crs.hpp @@ -187,7 +187,7 @@ class GetCrsTransposeCounts { using closure_type = Kokkos::Impl::ParallelFor; const closure_type closure(*this, policy_type(0, index_type(in.entries.size()))); closure.execute(); - execution_space::fence(); + execution_space().fence(); } }; @@ -266,7 +266,7 @@ class FillCrsTransposeEntries { using closure_type = Kokkos::Impl::ParallelFor; const closure_type closure(*this, policy_type(0, index_type(in.numRows()))); closure.execute(); - execution_space::fence(); + execution_space().fence(); } }; diff --git a/lib/kokkos/core/src/Kokkos_Cuda.hpp b/lib/kokkos/core/src/Kokkos_Cuda.hpp index 726a5749616f8e20a94f8d74daf3358415355aee..4eb8ab4d4bae25e43c217d97812727592da8373f 100644 --- a/lib/kokkos/core/src/Kokkos_Cuda.hpp +++ b/lib/kokkos/core/src/Kokkos_Cuda.hpp @@ -52,6 +52,7 @@ #include #include +#include #include #include @@ -67,6 +68,7 @@ namespace Kokkos { namespace Impl { class CudaExec ; +class CudaInternal ; } // namespace Impl } // namespace Kokkos @@ -74,6 +76,23 @@ class CudaExec ; namespace Kokkos { +namespace Impl { + namespace Experimental { + enum class CudaLaunchMechanism:unsigned{Default=0,ConstantMemory=1,GlobalMemory=2,LocalMemory=4}; + + constexpr inline CudaLaunchMechanism operator | (CudaLaunchMechanism p1, CudaLaunchMechanism p2) { + return static_cast(static_cast(p1) | static_cast(p2)); + } + constexpr inline CudaLaunchMechanism operator & (CudaLaunchMechanism p1, CudaLaunchMechanism p2) { + return static_cast(static_cast(p1) & static_cast(p2)); + } + + template + struct CudaDispatchProperties { + CudaLaunchMechanism launch_mechanism = l; + }; + } +} /// \class Cuda /// \brief Kokkos Execution Space that uses CUDA to run on GPUs. /// @@ -153,7 +172,13 @@ public: /// return asynchronously, before the functor completes. This /// method does not return until all dispatched functors on this /// device have completed. + static void impl_static_fence(); + + #ifdef KOKKOS_ENABLE_DEPRECATED_CODE static void fence(); + #else + void fence() const; + #endif /** \brief Return the maximum amount of concurrency. */ static int concurrency(); @@ -165,15 +190,18 @@ public: //-------------------------------------------------- //! \name Cuda space instances + KOKKOS_INLINE_FUNCTION ~Cuda() {} + Cuda(); - explicit Cuda( const int instance_id ); Cuda( Cuda && ) = default ; Cuda( const Cuda & ) = default ; Cuda & operator = ( Cuda && ) = default ; Cuda & operator = ( const Cuda & ) = default ; + Cuda(cudaStream_t stream); + //-------------------------------------------------------------------------- //! \name Device-specific functions //@{ @@ -219,18 +247,18 @@ public: */ static std::vector detect_device_arch(); - cudaStream_t cuda_stream() const { return m_stream ; } - int cuda_device() const { return m_device ; } + cudaStream_t cuda_stream() const; + int cuda_device() const; //@} //-------------------------------------------------------------------------- static const char* name(); + inline Impl::CudaInternal* impl_internal_space_instance() const { return m_space_instance; } private: - int m_device ; - cudaStream_t m_stream ; + Impl::CudaInternal* m_space_instance; }; } // namespace Kokkos @@ -302,7 +330,8 @@ struct VerifyExecutionCanAccessMemorySpace /*--------------------------------------------------------------------------*/ /*--------------------------------------------------------------------------*/ -#include +#include +#include #include #include #include diff --git a/lib/kokkos/core/src/Kokkos_ExecPolicy.hpp b/lib/kokkos/core/src/Kokkos_ExecPolicy.hpp index d4693b43c153952b5e7530c3d90f97fde3455d0b..5c85850fda545160e33ed01ed46c7d96baca954f 100644 --- a/lib/kokkos/core/src/Kokkos_ExecPolicy.hpp +++ b/lib/kokkos/core/src/Kokkos_ExecPolicy.hpp @@ -46,12 +46,14 @@ #include #include -#include #include #include #include #include #include +#if defined(KOKKOS_ENABLE_PROFILING) +#include +#endif // KOKKOS_ENABLE_PROFILING //---------------------------------------------------------------------------- @@ -91,8 +93,9 @@ template class RangePolicy : public Impl::PolicyTraits { -private: +public: typedef Impl::PolicyTraits traits; +private: typename traits::execution_space m_space ; typename traits::index_type m_begin ; @@ -100,6 +103,9 @@ private: typename traits::index_type m_granularity ; typename traits::index_type m_granularity_mask ; + template + friend class RangePolicy; + public: //! Tag this class as an execution policy typedef RangePolicy execution_policy; @@ -118,6 +124,15 @@ public: RangePolicy(const RangePolicy&) = default; RangePolicy(RangePolicy&&) = default; + template + RangePolicy(const RangePolicy p) { + m_space = p.m_space; + m_begin = p.m_begin; + m_end = p.m_end; + m_granularity = p.m_granularity; + m_granularity_mask = p.m_granularity_mask; + } + inline RangePolicy() : m_space(), m_begin(0), m_end(0) {} /** \brief Total range */ @@ -523,19 +538,22 @@ class TeamPolicy: public typename Impl::PolicyTraits::execution_space, Properties ...> internal_policy; - typedef Impl::PolicyTraits traits; + template + friend class TeamPolicy; public: + typedef Impl::PolicyTraits traits; + typedef TeamPolicy execution_policy; TeamPolicy& operator = (const TeamPolicy&) = default; /** \brief Construct policy with the given instance of the execution space */ - TeamPolicy( const typename traits::execution_space & , int league_size_request , int team_size_request , int vector_length_request = 1 ) - : internal_policy(typename traits::execution_space(),league_size_request,team_size_request, vector_length_request) {first_arg = false;} + TeamPolicy( const typename traits::execution_space & space_ , int league_size_request , int team_size_request , int vector_length_request = 1 ) + : internal_policy(space_,league_size_request,team_size_request, vector_length_request) {first_arg = false;} - TeamPolicy( const typename traits::execution_space & , int league_size_request , const Kokkos::AUTO_t & , int vector_length_request = 1 ) - : internal_policy(typename traits::execution_space(),league_size_request,Kokkos::AUTO(), vector_length_request) {first_arg = false;} + TeamPolicy( const typename traits::execution_space & space_, int league_size_request , const Kokkos::AUTO_t & , int vector_length_request = 1 ) + : internal_policy(space_,league_size_request,Kokkos::AUTO(), vector_length_request) {first_arg = false;} /** \brief Construct policy with the default instance of the execution space */ TeamPolicy( int league_size_request , int team_size_request , int vector_length_request = 1 ) @@ -618,6 +636,11 @@ public: } #endif + template + TeamPolicy(const TeamPolicy p):internal_policy(p) { + first_arg = p.first_arg; + } + private: bool first_arg; TeamPolicy(const internal_policy& p):internal_policy(p) {first_arg = false;} @@ -754,6 +777,59 @@ public: {} }; +template +struct TeamVectorRangeBoundariesStruct { +private: + + KOKKOS_INLINE_FUNCTION static + iType ibegin( const iType & arg_begin + , const iType & arg_end + , const iType & arg_rank + , const iType & arg_size + ) + { + return arg_begin + ( ( arg_end - arg_begin + arg_size - 1 ) / arg_size ) * arg_rank ; + } + + KOKKOS_INLINE_FUNCTION static + iType iend( const iType & arg_begin + , const iType & arg_end + , const iType & arg_rank + , const iType & arg_size + ) + { + const iType end_ = arg_begin + ( ( arg_end - arg_begin + arg_size - 1 ) / arg_size ) * ( arg_rank + 1 ); + return end_ < arg_end ? end_ : arg_end ; + } + +public: + + typedef iType index_type; + const iType start; + const iType end; + enum {increment = 1}; + const TeamMemberType& thread; + + KOKKOS_INLINE_FUNCTION + TeamVectorRangeBoundariesStruct( const TeamMemberType& arg_thread + , const iType& arg_end + ) + : start( ibegin( 0 , arg_end , arg_thread.team_rank() , arg_thread.team_size() ) ) + , end( iend( 0 , arg_end , arg_thread.team_rank() , arg_thread.team_size() ) ) + , thread( arg_thread ) + {} + + KOKKOS_INLINE_FUNCTION + TeamVectorRangeBoundariesStruct( const TeamMemberType& arg_thread + , const iType& arg_begin + , const iType& arg_end + ) + : start( ibegin( arg_begin , arg_end , arg_thread.team_rank() , arg_thread.team_size() ) ) + , end( iend( arg_begin , arg_end , arg_thread.team_rank() , arg_thread.team_size() ) ) + , thread( arg_thread ) + {} +}; + template struct ThreadVectorRangeBoundariesStruct { typedef iType index_type; @@ -804,10 +880,10 @@ struct VectorSingleStruct { * This policy is used together with a parallel pattern as a nested layer within a kernel launched * with the TeamPolicy. This variant expects a single count. So the range is (0,count]. */ -template -KOKKOS_INLINE_FUNCTION +template +KOKKOS_INLINE_FUNCTION_DELETED Impl::TeamThreadRangeBoundariesStruct -TeamThreadRange( const TeamMemberType&, const iType& count ); +TeamThreadRange( const TeamMemberType&, const iType& count ) = delete; /** \brief Execution policy for parallel work over a threads within a team. * @@ -815,10 +891,32 @@ TeamThreadRange( const TeamMemberType&, const iType& count ); * This policy is used together with a parallel pattern as a nested layer within a kernel launched * with the TeamPolicy. This variant expects a begin and end. So the range is (begin,end]. */ -template -KOKKOS_INLINE_FUNCTION +template +KOKKOS_INLINE_FUNCTION_DELETED Impl::TeamThreadRangeBoundariesStruct::type, TeamMemberType> -TeamThreadRange( const TeamMemberType&, const iType1& begin, const iType2& end ); +TeamThreadRange( const TeamMemberType&, const iType1& begin, const iType2& end ) = delete; + +/** \brief Execution policy for parallel work over a threads within a team. + * + * The range is split over all threads in a team. The Mapping scheme depends on the architecture. + * This policy is used together with a parallel pattern as a nested layer within a kernel launched + * with the TeamPolicy. This variant expects a single count. So the range is (0,count]. + */ +template +KOKKOS_INLINE_FUNCTION_DELETED +Impl::TeamThreadRangeBoundariesStruct +TeamVectorRange( const TeamMemberType&, const iType& count ) = delete; + +/** \brief Execution policy for parallel work over a threads within a team. + * + * The range is split over all threads in a team. The Mapping scheme depends on the architecture. + * This policy is used together with a parallel pattern as a nested layer within a kernel launched + * with the TeamPolicy. This variant expects a begin and end. So the range is (begin,end]. + */ +template +KOKKOS_INLINE_FUNCTION_DELETED +Impl::TeamThreadRangeBoundariesStruct::type, TeamMemberType> +TeamVectorRange( const TeamMemberType&, const iType1& begin, const iType2& end ) = delete; /** \brief Execution policy for a vector parallel loop. * @@ -826,15 +924,15 @@ TeamThreadRange( const TeamMemberType&, const iType1& begin, const iType2& end ) * This policy is used together with a parallel pattern as a nested layer within a kernel launched * with the TeamPolicy. This variant expects a single count. So the range is (0,count]. */ -template -KOKKOS_INLINE_FUNCTION +template +KOKKOS_INLINE_FUNCTION_DELETED Impl::ThreadVectorRangeBoundariesStruct -ThreadVectorRange( const TeamMemberType&, const iType& count ); +ThreadVectorRange( const TeamMemberType&, const iType& count ) = delete; -template -KOKKOS_INLINE_FUNCTION +template +KOKKOS_INLINE_FUNCTION_DELETED Impl::ThreadVectorRangeBoundariesStruct -ThreadVectorRange( const TeamMemberType&, const iType& arg_begin, const iType& arg_end ); +ThreadVectorRange( const TeamMemberType&, const iType& arg_begin, const iType& arg_end ) = delete; #if defined(KOKKOS_ENABLE_PROFILING) namespace Impl { @@ -877,5 +975,44 @@ struct ParallelConstructName { } // namespace Kokkos +namespace Kokkos { +namespace Experimental { + +namespace Impl { + template + struct PolicyPropertyAdaptor; + + template + struct PolicyPropertyAdaptor,RangePolicy> { + typedef RangePolicy policy_in_t; + typedef RangePolicy> policy_out_t; + }; + + template + struct PolicyPropertyAdaptor,TeamPolicy> { + typedef TeamPolicy policy_in_t; + typedef TeamPolicy> policy_out_t; + }; +} + +template +constexpr typename Impl::PolicyPropertyAdaptor,PolicyType>::policy_out_t + require(const PolicyType p, WorkItemProperty::ImplWorkItemProperty

){ + return typename Impl::PolicyPropertyAdaptor,PolicyType>::policy_out_t(p); +} +} //Experimental +} //Kokkos #endif /* #define KOKKOS_EXECPOLICY_HPP */ diff --git a/lib/kokkos/core/src/Kokkos_Extents.hpp b/lib/kokkos/core/src/Kokkos_Extents.hpp new file mode 100644 index 0000000000000000000000000000000000000000..c8b9110485f6336ca38731b3233e9ccbc000b244 --- /dev/null +++ b/lib/kokkos/core/src/Kokkos_Extents.hpp @@ -0,0 +1,186 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2019) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#ifndef KOKKOS_KOKKOS_EXTENTS_HPP +#define KOKKOS_KOKKOS_EXTENTS_HPP + +#include + +namespace Kokkos { +namespace Experimental { + +constexpr ptrdiff_t dynamic_extent = -1; + +template +struct Extents { + /* TODO @enhancement flesh this out more */ +}; + +template +struct PrependExtent; + +template +struct PrependExtent< + Extents, NewExtent +> { + using type = Extents; +}; + +template +struct AppendExtent; + +template +struct AppendExtent< + Extents, NewExtent +> { + using type = Extents; +}; + +} // end namespace Experimental + +namespace Impl { + +namespace _parse_view_extents_impl { + +template +struct _all_remaining_extents_dynamic : std::true_type { }; + +template +struct _all_remaining_extents_dynamic + : _all_remaining_extents_dynamic +{ }; + +template +struct _all_remaining_extents_dynamic + : std::false_type +{ }; + +template +struct _parse_impl { + using type = Result; +}; + +// We have to treat the case of int**[x] specially, since it *doesn't* go backwards +template +struct _parse_impl< + T*, Experimental::Extents, + typename std::enable_if<_all_remaining_extents_dynamic::value>::type +> + : _parse_impl< + T, Experimental::Extents + > +{ }; + +// int*(*[x])[y] should still work also (meaning int[][x][][y]) +template +struct _parse_impl< + T*, Experimental::Extents, + typename std::enable_if::value>::type +> +{ + using _next = Kokkos::Experimental::AppendExtent< + typename _parse_impl, void>::type, + Experimental::dynamic_extent + >; + using type = typename _next::type; +}; + +template +struct _parse_impl< + T[N], Experimental::Extents, void +> + : _parse_impl< + T, Experimental::Extents // TODO @pedantic this could be a narrowing cast + > +{ }; + +} // end namespace _parse_view_extents_impl + +template +struct ParseViewExtents { + using type = + typename _parse_view_extents_impl + ::_parse_impl>::type; +}; + +template +struct ApplyExtent +{ + using type = ValueType[Ext]; +}; + +template +struct ApplyExtent +{ + using type = ValueType*; +}; + +template +struct ApplyExtent +{ + using type = typename ApplyExtent::type[N]; +}; + +template +struct ApplyExtent +{ + using type = ValueType*[Ext]; +}; + +template +struct ApplyExtent +{ + using type = typename ApplyExtent::type*; +}; + +template +struct ApplyExtent +{ + using type = typename ApplyExtent::type[N]; +}; + +} // end namespace Impl + +} // end namespace Kokkos + +#endif //KOKKOS_KOKKOS_EXTENTS_HPP diff --git a/lib/kokkos/core/src/Kokkos_Future.hpp b/lib/kokkos/core/src/Kokkos_Future.hpp new file mode 100644 index 0000000000000000000000000000000000000000..665ce71cf513c02be8fca72d84a3fade1c6a15bf --- /dev/null +++ b/lib/kokkos/core/src/Kokkos_Future.hpp @@ -0,0 +1,567 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#ifndef KOKKOS_FUTURE_HPP +#define KOKKOS_FUTURE_HPP + +//---------------------------------------------------------------------------- + +#include +#if defined( KOKKOS_ENABLE_TASKDAG ) + +#include +#include +//---------------------------------------------------------------------------- + +#include +#include +#include +#include + +#include // is_space + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +namespace Kokkos { + +// For now, hack this in as a partial specialization +// TODO @tasking @cleanup Make this the "normal" class template and make the old code the specialization +template +class BasicFuture> +{ +public: + + using value_type = ValueType; + using execution_space = ExecutionSpace; + using scheduler_type = SimpleTaskScheduler; + using queue_type = typename scheduler_type::task_queue_type; + + +private: + + template + friend class SimpleTaskScheduler; + template + friend class BasicFuture; + + using task_base_type = typename scheduler_type::task_base_type; + using task_queue_type = typename scheduler_type::task_queue_type; + + using task_queue_traits = typename scheduler_type::task_queue_traits; + using task_scheduling_info_type = typename scheduler_type::task_scheduling_info_type; + + using result_storage_type = + Impl::TaskResultStorage< + ValueType, + Impl::SchedulingInfoStorage< + Impl::RunnableTaskBase, + task_scheduling_info_type + > + >; + + + + OwningRawPtr m_task = nullptr; + + KOKKOS_INLINE_FUNCTION + explicit + BasicFuture(task_base_type* task) + : m_task(task) + { + // Note: reference count starts at 2 to account for initial increment + // TODO @tasking @minor DSH verify reference count here and/or encapsulate starting reference count closer to here + } + +public: + + KOKKOS_INLINE_FUNCTION + BasicFuture() noexcept : m_task(nullptr) { } + + KOKKOS_INLINE_FUNCTION + BasicFuture(BasicFuture&& rhs) noexcept + : m_task(std::move(rhs.m_task)) + { + rhs.m_task = nullptr; + } + + KOKKOS_INLINE_FUNCTION + BasicFuture(BasicFuture const& rhs) + // : m_task(rhs.m_task) + : m_task(nullptr) + { + *static_cast(&m_task) = rhs.m_task; + if(m_task) m_task->increment_reference_count(); + } + + KOKKOS_INLINE_FUNCTION + BasicFuture& operator=(BasicFuture&& rhs) noexcept + { + if(m_task != rhs.m_task) { + clear(); + //m_task = std::move(rhs.m_task); + *static_cast(&m_task) = rhs.m_task; + // rhs.m_task reference count is unchanged, since this is a move + } + else { + // They're the same, but this is a move, so 1 fewer references now + rhs.clear(); + } + rhs.m_task = nullptr; + return *this ; + } + + KOKKOS_INLINE_FUNCTION + BasicFuture& operator=(BasicFuture const& rhs) + { + if(m_task != rhs.m_task) { + clear(); + //m_task = rhs.m_task; + *static_cast(&m_task) = rhs.m_task; + } + if(m_task != nullptr) { m_task->increment_reference_count(); } + return *this; + } + + //---------------------------------------- + + template + KOKKOS_INLINE_FUNCTION + BasicFuture(BasicFuture&& rhs) noexcept // NOLINT(google-explicit-constructor) + : m_task(std::move(rhs.m_task)) + { + static_assert( + std::is_same::value || + std::is_same::value, + "Moved Futures must have the same scheduler" + ); + + static_assert( + std::is_same::value || + std::is_same::value, + "Moved Futures must have the same value_type" + ); + + // reference counts are unchanged, since this is a move + rhs.m_task = nullptr; + } + + template + KOKKOS_INLINE_FUNCTION + BasicFuture(BasicFuture const& rhs) // NOLINT(google-explicit-constructor) + //: m_task(rhs.m_task) + : m_task(nullptr) + { + static_assert( + std::is_same::value || + std::is_same::value, + "Copied Futures must have the same scheduler" + ); + + static_assert( + std::is_same::value || + std::is_same::value, + "Copied Futures must have the same value_type" + ); + + *static_cast(&m_task) = rhs.m_task; + if(m_task) m_task->increment_reference_count(); + } + + template + KOKKOS_INLINE_FUNCTION + BasicFuture& + operator=(BasicFuture const& rhs) + { + static_assert( + std::is_same::value || + std::is_same::value, + "Assigned Futures must have the same scheduler" + ); + + static_assert( + std::is_same::value || + std::is_same::value, + "Assigned Futures must have the same value_type" + ); + + if(m_task != rhs.m_task) { + clear(); + //m_task = rhs.m_task; + *static_cast(&m_task) = rhs.m_task; + if(m_task != nullptr) { m_task->increment_reference_count(); } + } + return *this; + } + + template + KOKKOS_INLINE_FUNCTION + BasicFuture& operator=(BasicFuture&& rhs) + { + static_assert( + std::is_same::value || + std::is_same::value, + "Assigned Futures must have the same scheduler" + ); + + static_assert( + std::is_same::value || + std::is_same::value, + "Assigned Futures must have the same value_type" + ); + + if(m_task != rhs.m_task) { + clear(); + //m_task = std::move(rhs.m_task); + *static_cast(&m_task) = rhs.m_task; + // rhs.m_task reference count is unchanged, since this is a move + } + else { + // They're the same, but this is a move, so 1 fewer references now + rhs.clear(); + } + rhs.m_task = nullptr; + return *this ; + } + + KOKKOS_INLINE_FUNCTION + ~BasicFuture() noexcept { clear(); } + + //---------------------------------------- + + KOKKOS_INLINE_FUNCTION + void clear() noexcept { + if(m_task) { + bool should_delete = m_task->decrement_and_check_reference_count(); + if(should_delete) { + static_cast(m_task->ready_queue_base_ptr()) + ->deallocate(std::move(*m_task)); + } + } + //m_task = nullptr; + *static_cast(&m_task) = nullptr; + } + + KOKKOS_INLINE_FUNCTION + bool is_null() const noexcept { + return m_task == nullptr; + } + + + KOKKOS_INLINE_FUNCTION + bool is_ready() const noexcept { + return (m_task == nullptr) || m_task->wait_queue_is_consumed(); + } + + KOKKOS_INLINE_FUNCTION + const typename Impl::TaskResult< ValueType >::reference_type + get() const + { + KOKKOS_EXPECTS(is_ready()); + return static_cast(m_task)->value_reference(); + //return Impl::TaskResult::get(m_task); + } + +}; + +//////////////////////////////////////////////////////////////////////////////// +// OLD CODE +//////////////////////////////////////////////////////////////////////////////// + +template +class BasicFuture { +private: + + template< typename , typename > friend class BasicTaskScheduler ; + template< typename , typename > friend class BasicFuture ; + friend class Impl::TaskBase ; + template< typename , typename , typename > friend class Impl::Task ; + + + //---------------------------------------- + +public: + + //---------------------------------------- + + using scheduler_type = Scheduler; + using queue_type = typename scheduler_type::queue_type; + using execution_space = typename scheduler_type::execution_space; + using value_type = ValueType; + + //---------------------------------------- + +private: + + //---------------------------------------- + + using task_base = Impl::TaskBase; + + task_base * m_task ; + + KOKKOS_INLINE_FUNCTION explicit + BasicFuture( task_base * task ) : m_task(0) + { if ( task ) queue_type::assign( & m_task , task ); } + + //---------------------------------------- + +public: + + //---------------------------------------- + + KOKKOS_INLINE_FUNCTION + bool is_null() const { return 0 == m_task ; } + + KOKKOS_INLINE_FUNCTION + int reference_count() const + { return 0 != m_task ? m_task->reference_count() : 0 ; } + + //---------------------------------------- + + KOKKOS_INLINE_FUNCTION + void clear() + { if ( m_task ) queue_type::assign( & m_task , (task_base*)0 ); } + + //---------------------------------------- + + KOKKOS_INLINE_FUNCTION + ~BasicFuture() { clear(); } + + //---------------------------------------- + + KOKKOS_INLINE_FUNCTION + BasicFuture() noexcept : m_task(nullptr) { } + + KOKKOS_INLINE_FUNCTION + BasicFuture( BasicFuture && rhs ) noexcept + : m_task( rhs.m_task ) + { + rhs.m_task = 0; + } + + KOKKOS_INLINE_FUNCTION + BasicFuture( const BasicFuture & rhs ) + : m_task(0) + { if ( rhs.m_task ) queue_type::assign( & m_task , rhs.m_task ); } + + KOKKOS_INLINE_FUNCTION + BasicFuture& operator=(BasicFuture&& rhs) noexcept + { + clear(); + m_task = rhs.m_task ; + rhs.m_task = 0 ; + return *this ; + } + + KOKKOS_INLINE_FUNCTION + BasicFuture& operator=(BasicFuture const& rhs) + { + if ( m_task || rhs.m_task ) queue_type::assign( & m_task , rhs.m_task ); + return *this ; + } + + //---------------------------------------- + + template + KOKKOS_INLINE_FUNCTION + BasicFuture(BasicFuture&& rhs) noexcept // NOLINT(google-explicit-constructor) + : m_task( rhs.m_task ) + { + static_assert + ( std::is_same::value || + std::is_same::value + , "Assigned Futures must have the same scheduler" ); + + static_assert + ( std::is_same< value_type , void >::value || + std::is_same::value + , "Assigned Futures must have the same value_type" ); + + rhs.m_task = 0 ; + } + + template + KOKKOS_INLINE_FUNCTION + BasicFuture(BasicFuture const& rhs) // NOLINT(google-explicit-constructor) + : m_task(nullptr) + { + static_assert + ( std::is_same::value || + std::is_same::value + , "Assigned Futures must have the same scheduler" ); + + static_assert + ( std::is_same< value_type , void >::value || + std::is_same::value + , "Assigned Futures must have the same value_type" ); + + if ( rhs.m_task ) queue_type::assign( & m_task , rhs.m_task ); + } + + template + KOKKOS_INLINE_FUNCTION + BasicFuture& + operator=(BasicFuture const& rhs) + { + static_assert + ( std::is_same::value || + std::is_same::value + , "Assigned Futures must have the same scheduler" ); + + static_assert + ( std::is_same< value_type , void >::value || + std::is_same::value + , "Assigned Futures must have the same value_type" ); + + if ( m_task || rhs.m_task ) queue_type::assign( & m_task , rhs.m_task ); + return *this ; + } + + template + KOKKOS_INLINE_FUNCTION + BasicFuture& operator=(BasicFuture&& rhs) + { + static_assert + ( std::is_same::value || + std::is_same::value + , "Assigned Futures must have the same scheduler" ); + + static_assert + ( std::is_same< value_type , void >::value || + std::is_same::value + , "Assigned Futures must have the same value_type" ); + + clear(); + m_task = rhs.m_task ; + rhs.m_task = 0 ; + return *this ; + } + + //---------------------------------------- + + KOKKOS_INLINE_FUNCTION + int is_ready() const noexcept + { return ( 0 == m_task ) || ( ((task_base*) task_base::LockTag) == m_task->m_wait ); } + + KOKKOS_INLINE_FUNCTION + const typename Impl::TaskResult< ValueType >::reference_type + get() const + { + if ( 0 == m_task ) { + Kokkos::abort( "Kokkos:::Future::get ERROR: is_null()"); + } + return Impl::TaskResult< ValueType >::get( m_task ); + } +}; + +// Is a Future with the given execution space +template< typename , typename ExecSpace = void > +struct is_future : public std::false_type {}; + +template +struct is_future, ExecSpace> + : std::integral_constant::value + || std::is_void::value + > +{}; + +//////////////////////////////////////////////////////////////////////////////// +// END OLD CODE +//////////////////////////////////////////////////////////////////////////////// + +namespace Impl { + +template +class ResolveFutureArgOrder { +private: + enum { Arg1_is_space = Kokkos::is_space::value }; + enum { Arg2_is_space = Kokkos::is_space::value }; + enum { Arg1_is_value = !Arg1_is_space && !std::is_same::value }; + enum { Arg2_is_value = !Arg2_is_space && !std::is_same::value }; + + static_assert( + ! ( Arg1_is_space && Arg2_is_space ), + "Future cannot be given two spaces" + ); + + static_assert( + ! ( Arg1_is_value && Arg2_is_value ), + "Future cannot be given two value types" + ); + + using value_type = + typename std::conditional::type + >::type; + + using execution_space = + typename std::conditional::type + >::type::execution_space; + +public: + + using type = BasicFuture>; + +}; + +} // end namespace Impl + +/** + * + * Future< space > // value_type == void + * Future< value > // space == Default + * Future< value , space > + * + */ +template +using Future = typename Impl::ResolveFutureArgOrder::type; + +} // namespace Kokkos + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +#endif /* #if defined( KOKKOS_ENABLE_TASKDAG ) */ +#endif /* #ifndef KOKKOS_FUTURE */ diff --git a/lib/kokkos/core/src/Kokkos_HPX.hpp b/lib/kokkos/core/src/Kokkos_HPX.hpp new file mode 100644 index 0000000000000000000000000000000000000000..79a2b74da493e8b3cc01f4877091cd363d55c3ae --- /dev/null +++ b/lib/kokkos/core/src/Kokkos_HPX.hpp @@ -0,0 +1,1999 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#ifndef KOKKOS_HPX_HPP +#define KOKKOS_HPX_HPP + +#include +#if defined(KOKKOS_ENABLE_HPX) + +#include + +#include +#include +#include + +#ifdef KOKKOS_ENABLE_HBWSPACE +#include +#endif + +#include +#include +#include +#include +#include +#include +#include +#include +#include +#include +#include + +#include + +#include +#include +#include +#include +#include +#include +#include +#include +#include +#include + +#include +#include +#include +#include +#include +#include + +// There are currently two different implementations for the parallel dispatch +// functions: +// +// - 0: The HPX way. Unfortunately, this comes with unnecessary +// overheads at the moment, so there is +// - 1: The manual way. This way is more verbose and does not take advantage of +// e.g. parallel::for_loop in HPX but it is significantly faster in many +// benchmarks. +// +// In the long run 0 should be the preferred implementation, but until HPX is +// improved 1 will be the default. +#ifndef KOKKOS_HPX_IMPLEMENTATION +#define KOKKOS_HPX_IMPLEMENTATION 1 +#endif + +#if (KOKKOS_HPX_IMPLEMENTATION < 0) || (KOKKOS_HPX_IMPLEMENTATION > 1) +#error "You have chosen an invalid value for KOKKOS_HPX_IMPLEMENTATION" +#endif + +namespace Kokkos { +namespace Impl { +class thread_buffer { + static constexpr std::size_t m_cache_line_size = 64; + + std::size_t m_num_threads; + std::size_t m_size_per_thread; + std::size_t m_size_total; + char *m_data; + + void pad_to_cache_line(std::size_t &size) { + size = ((size + m_cache_line_size - 1) / m_cache_line_size) * + m_cache_line_size; + } + +public: + thread_buffer() + : m_num_threads(0), m_size_per_thread(0), m_size_total(0), + m_data(nullptr) {} + thread_buffer(const std::size_t num_threads, + const std::size_t size_per_thread) { + resize(num_threads, size_per_thread); + } + ~thread_buffer() { delete[] m_data; } + + thread_buffer(const thread_buffer &) = delete; + thread_buffer(thread_buffer &&) = delete; + thread_buffer &operator=(const thread_buffer &) = delete; + thread_buffer &operator=(thread_buffer) = delete; + + void resize(const std::size_t num_threads, + const std::size_t size_per_thread) { + m_num_threads = num_threads; + m_size_per_thread = size_per_thread; + + pad_to_cache_line(m_size_per_thread); + + std::size_t size_total_new = m_num_threads * m_size_per_thread; + + if (m_size_total < size_total_new) { + delete[] m_data; + m_data = new char[size_total_new]; + m_size_total = size_total_new; + } + } + + char *get(std::size_t thread_num) { + assert(thread_num < m_num_threads); + if (m_data == nullptr) { + return nullptr; + } + return &m_data[thread_num * m_size_per_thread]; + } + + std::size_t size_per_thread() const noexcept { return m_size_per_thread; } + std::size_t size_total() const noexcept { return m_size_total; } +}; +} // namespace Impl + +namespace Experimental { +class HPX { +private: + static bool m_hpx_initialized; + static Kokkos::Impl::thread_buffer m_buffer; +#if defined(KOKKOS_ENABLE_HPX_ASYNC_DISPATCH) + static hpx::future m_future; +#endif + +public: + using execution_space = HPX; + using memory_space = HostSpace; + using device_type = Kokkos::Device; + using array_layout = LayoutRight; + using size_type = memory_space::size_type; + using scratch_memory_space = ScratchMemorySpace; + + HPX() noexcept {} + static void print_configuration(std::ostream &, + const bool /* verbose */ = false) { + std::cout << "HPX backend" << std::endl; + } + + static bool in_parallel(HPX const & = HPX()) noexcept { return false; } + static void impl_static_fence(HPX const & = HPX()) + #if defined(KOKKOS_ENABLE_HPX_ASYNC_DISPATCH) + { + if (hpx::threads::get_self_ptr() == nullptr) { + hpx::threads::run_as_hpx_thread([]() { impl_get_future().wait(); }); + } else { + impl_get_future().wait(); + } + } + #else + noexcept { + } + #endif + + #ifdef KOKKOS_ENABLE_DEPRECATED_CODE + static void fence(HPX const & = HPX()) { + #else + void fence() const { + #endif + impl_static_fence(); + } + + static bool is_asynchronous(HPX const & = HPX()) noexcept { +#if defined(KOKKOS_ENABLE_HPX_ASYNC_DISPATCH) + return true; +#else + return false; +#endif + } + + static std::vector partition(...) { + Kokkos::abort("Kokkos::Experimental::HPX::partition_master: can't partition an HPX " + "instance\n"); + return std::vector(); + } + + template + static void partition_master(F const &f, int requested_num_partitions = 0, + int requested_partition_size = 0) { + if (requested_num_partitions > 1) { + Kokkos::abort("Kokkos::Experimental::HPX::partition_master: can't partition an " + "HPX instance\n"); + } + } + + static int concurrency(); + static void impl_initialize(int thread_count); + static void impl_initialize(); + static bool impl_is_initialized() noexcept; + static void impl_finalize(); + + static int impl_thread_pool_size() noexcept { + hpx::runtime *rt = hpx::get_runtime_ptr(); + if (rt == nullptr) { + return 0; + } else { + if (hpx::threads::get_self_ptr() == nullptr) { + return hpx::resource::get_thread_pool(0).get_os_thread_count(); + } else { + return hpx::this_thread::get_pool()->get_os_thread_count(); + } + } + } + + static int impl_thread_pool_rank() noexcept { + hpx::runtime *rt = hpx::get_runtime_ptr(); + if (rt == nullptr) { + return 0; + } else { + if (hpx::threads::get_self_ptr() == nullptr) { + return 0; + } else { + return hpx::this_thread::get_pool()->get_pool_index(); + } + } + } + + static int impl_thread_pool_size(int depth) { + if (depth == 0) { + return impl_thread_pool_size(); + } else { + return 1; + } + } + + static int impl_max_hardware_threads() noexcept { + return hpx::threads::hardware_concurrency(); + } + + static int impl_hardware_thread_id() noexcept { + return hpx::get_worker_thread_num(); + } + + static Kokkos::Impl::thread_buffer &impl_get_buffer() noexcept { + return m_buffer; + } +#if defined(KOKKOS_ENABLE_HPX_ASYNC_DISPATCH) + static hpx::future &impl_get_future() noexcept { return m_future; } +#endif + + static constexpr const char *name() noexcept { return "HPX"; } +}; +} // namespace Experimental + +namespace Impl { +template +inline void dispatch_execute_task(Closure *closure) { +#if defined(KOKKOS_ENABLE_HPX_ASYNC_DISPATCH) + if (hpx::threads::get_self_ptr() == nullptr) { + hpx::threads::run_as_hpx_thread([closure]() { + hpx::future &fut = Kokkos::Experimental::HPX::impl_get_future(); + Closure closure_copy = *closure; + fut = fut.then([closure_copy](hpx::future &&) { + closure_copy.execute_task(); + }); + }); + } else { + hpx::future &fut = Kokkos::Experimental::HPX::impl_get_future(); + Closure closure_copy = *closure; + fut = fut.then( + [closure_copy](hpx::future &&) { closure_copy.execute_task(); }); + } +#else + if (hpx::threads::get_self_ptr() == nullptr) { + hpx::threads::run_as_hpx_thread([closure]() { closure->execute_task(); }); + } else { + closure->execute_task(); + } +#endif +} +} // namespace Impl +} // namespace Kokkos + +namespace Kokkos { +namespace Impl { +template <> +struct MemorySpaceAccess { + enum { assignable = false }; + enum { accessible = true }; + enum { deepcopy = false }; +}; + +template <> +struct VerifyExecutionCanAccessMemorySpace< + Kokkos::Experimental::HPX::memory_space, + Kokkos::Experimental::HPX::scratch_memory_space> { + enum { value = true }; + inline static void verify(void) {} + inline static void verify(const void *) {} +}; +} // namespace Impl +} // namespace Kokkos + +namespace Kokkos { +namespace Experimental { +template <> class UniqueToken { +public: + using execution_space = HPX; + using size_type = int; + UniqueToken(execution_space const & = execution_space()) noexcept {} + + // NOTE: Currently this assumes that there is no oversubscription. + // hpx::get_num_worker_threads can't be used directly because it may yield + // it's task (problematic if called after hpx::get_worker_thread_num). + int size() const noexcept { return HPX::impl_max_hardware_threads(); } + int acquire() const noexcept { return HPX::impl_hardware_thread_id(); } + void release(int) const noexcept {} +}; + +template <> class UniqueToken { +public: + using execution_space = HPX; + using size_type = int; + UniqueToken(execution_space const & = execution_space()) noexcept {} + + // NOTE: Currently this assumes that there is no oversubscription. + // hpx::get_num_worker_threads can't be used directly because it may yield + // it's task (problematic if called after hpx::get_worker_thread_num). + int size() const noexcept { return HPX::impl_max_hardware_threads(); } + int acquire() const noexcept { return HPX::impl_hardware_thread_id(); } + void release(int) const noexcept {} +}; +} // namespace Experimental +} // namespace Kokkos + +namespace Kokkos { +namespace Impl { + +struct HPXTeamMember { +public: + using execution_space = Kokkos::Experimental::HPX; + using scratch_memory_space = + Kokkos::ScratchMemorySpace; + +private: + scratch_memory_space m_team_shared; + std::size_t m_team_shared_size; + + int m_league_size; + int m_league_rank; + int m_team_size; + int m_team_rank; + +public: + KOKKOS_INLINE_FUNCTION + const scratch_memory_space &team_shmem() const { + return m_team_shared.set_team_thread_mode(0, 1, 0); + } + + KOKKOS_INLINE_FUNCTION + const execution_space::scratch_memory_space &team_scratch(const int) const { + return m_team_shared.set_team_thread_mode(0, 1, 0); + } + + KOKKOS_INLINE_FUNCTION + const execution_space::scratch_memory_space &thread_scratch(const int) const { + return m_team_shared.set_team_thread_mode(0, team_size(), team_rank()); + } + + KOKKOS_INLINE_FUNCTION int league_rank() const noexcept { + return m_league_rank; + } + + KOKKOS_INLINE_FUNCTION int league_size() const noexcept { + return m_league_size; + } + + KOKKOS_INLINE_FUNCTION int team_rank() const noexcept { return m_team_rank; } + KOKKOS_INLINE_FUNCTION int team_size() const noexcept { return m_team_size; } + + template + constexpr KOKKOS_INLINE_FUNCTION + HPXTeamMember(const TeamPolicyInternal &policy, + const int team_rank, const int league_rank, void *scratch, + int scratch_size) noexcept + : m_team_shared(scratch, scratch_size, scratch, scratch_size), + m_team_shared_size(scratch_size), m_league_size(policy.league_size()), + m_league_rank(league_rank), m_team_size(policy.team_size()), + m_team_rank(team_rank) {} + + KOKKOS_INLINE_FUNCTION + void team_barrier() const {} + + template + KOKKOS_INLINE_FUNCTION void team_broadcast(ValueType &, const int &) const { + static_assert(std::is_trivially_default_constructible(), + "Only trivial constructible types can be broadcasted"); + } + + template + KOKKOS_INLINE_FUNCTION void team_broadcast(const Closure &, ValueType &, + const int &) const { + static_assert(std::is_trivially_default_constructible(), + "Only trivial constructible types can be broadcasted"); + } + + template + KOKKOS_INLINE_FUNCTION ValueType team_reduce(const ValueType &value, + const JoinOp &) const { + return value; + } + + template + KOKKOS_INLINE_FUNCTION + typename std::enable_if::value>::type + team_reduce(const ReducerType &reducer) const {} + + template + KOKKOS_INLINE_FUNCTION Type + team_scan(const Type &value, Type *const global_accum = nullptr) const { + if (global_accum) { + Kokkos::atomic_fetch_add(global_accum, value); + } + + return 0; + } +}; + +template +class TeamPolicyInternal + : public PolicyTraits { + using traits = PolicyTraits; + + int m_league_size; + int m_team_size; + std::size_t m_team_scratch_size[2]; + std::size_t m_thread_scratch_size[2]; + int m_chunk_size; + +public: + using member_type = HPXTeamMember; + + // NOTE: Max size is 1 for simplicity. In most cases more than 1 is not + // necessary on CPU. Implement later if there is a need. + template + inline static int team_size_max(const FunctorType &) { + return 1; + } + + template + inline static int team_size_recommended(const FunctorType &) { + return 1; + } + + template + inline static int team_size_recommended(const FunctorType &, const int &) { + return 1; + } + + template + int team_size_max(const FunctorType &, const ParallelForTag &) const { + return 1; + } + + template + int team_size_max(const FunctorType &, const ParallelReduceTag &) const { + return 1; + } + template + int team_size_recommended(const FunctorType &, const ParallelForTag &) const { + return 1; + } + template + int team_size_recommended(const FunctorType &, + const ParallelReduceTag &) const { + return 1; + } + +private: + inline void init(const int league_size_request, const int team_size_request) { + m_league_size = league_size_request; + const int max_team_size = 1; // TODO: Can't use team_size_max(...) because + // it requires a functor as argument. + m_team_size = + team_size_request > max_team_size ? max_team_size : team_size_request; + + if (m_chunk_size > 0) { + if (!Impl::is_integral_power_of_two(m_chunk_size)) + Kokkos::abort("TeamPolicy blocking granularity must be power of two"); + } else { + int new_chunk_size = 1; + while (new_chunk_size * 4 * Kokkos::Experimental::HPX::concurrency() < + m_league_size) { + new_chunk_size *= 2; + } + + if (new_chunk_size < 128) { + new_chunk_size = 1; + while ((new_chunk_size * Kokkos::Experimental::HPX::concurrency() < + m_league_size) && + (new_chunk_size < 128)) + new_chunk_size *= 2; + } + + m_chunk_size = new_chunk_size; + } + } + +public: + inline int team_size() const { return m_team_size; } + inline int league_size() const { return m_league_size; } + + inline size_t scratch_size(const int &level, int team_size_ = -1) const { + if (team_size_ < 0) { + team_size_ = m_team_size; + } + return m_team_scratch_size[level] + + team_size_ * m_thread_scratch_size[level]; + } + +public: + template + friend class TeamPolicyInternal; + + template + TeamPolicyInternal( + const TeamPolicyInternal &p) { + m_league_size = p.m_league_size; + m_team_size = p.m_team_size; + m_team_scratch_size[0] = p.m_team_scratch_size[0]; + m_thread_scratch_size[0] = p.m_thread_scratch_size[0]; + m_team_scratch_size[1] = p.m_team_scratch_size[1]; + m_thread_scratch_size[1] = p.m_thread_scratch_size[1]; + m_chunk_size = p.m_chunk_size; + } + + TeamPolicyInternal(const typename traits::execution_space &, + int league_size_request, int team_size_request, + int /* vector_length_request */ = 1) + : m_team_scratch_size{0, 0}, m_thread_scratch_size{0, 0}, + m_chunk_size(0) { + init(league_size_request, team_size_request); + } + + TeamPolicyInternal(const typename traits::execution_space &, + int league_size_request, + const Kokkos::AUTO_t &team_size_request, + int /* vector_length_request */ = 1) + : m_team_scratch_size{0, 0}, m_thread_scratch_size{0, 0}, + m_chunk_size(0) { + init(league_size_request, 1); + } + + TeamPolicyInternal(int league_size_request, int team_size_request, + int /* vector_length_request */ = 1) + : m_team_scratch_size{0, 0}, m_thread_scratch_size{0, 0}, + m_chunk_size(0) { + init(league_size_request, team_size_request); + } + + TeamPolicyInternal(int league_size_request, + const Kokkos::AUTO_t &team_size_request, + int /* vector_length_request */ = 1) + : m_team_scratch_size{0, 0}, m_thread_scratch_size{0, 0}, + m_chunk_size(0) { + init(league_size_request, 1); + } + + inline int chunk_size() const { return m_chunk_size; } + + inline TeamPolicyInternal & + set_chunk_size(typename traits::index_type chunk_size_) { + m_chunk_size = chunk_size_; + return *this; + } + + inline TeamPolicyInternal &set_scratch_size(const int &level, + const PerTeamValue &per_team) { + m_team_scratch_size[level] = per_team.value; + return *this; + } + + inline TeamPolicyInternal & + set_scratch_size(const int &level, const PerThreadValue &per_thread) { + m_thread_scratch_size[level] = per_thread.value; + return *this; + } + + inline TeamPolicyInternal & + set_scratch_size(const int &level, const PerTeamValue &per_team, + const PerThreadValue &per_thread) { + m_team_scratch_size[level] = per_team.value; + m_thread_scratch_size[level] = per_thread.value; + return *this; + } +}; +} // namespace Impl +} // namespace Kokkos + +namespace Kokkos { +namespace Impl { + +template +class ParallelFor, + Kokkos::Experimental::HPX> { +private: + using Policy = Kokkos::RangePolicy; + using WorkTag = typename Policy::work_tag; + using WorkRange = typename Policy::WorkRange; + using Member = typename Policy::member_type; + + const FunctorType m_functor; + const Policy m_policy; + + template + static typename std::enable_if::value>::type + execute_functor(const FunctorType &functor, const Member i) { + functor(i); + } + + template + static typename std::enable_if::value>::type + execute_functor(const FunctorType &functor, const Member i) { + const TagType t{}; + functor(t, i); + } + + template + static typename std::enable_if::value>::type + execute_functor_range(const FunctorType &functor, const Member i_begin, + const Member i_end) { + for (Member i = i_begin; i < i_end; ++i) { + functor(i); + } + } + + template + static typename std::enable_if::value>::type + execute_functor_range(const FunctorType &functor, const Member i_begin, + const Member i_end) { + const TagType t{}; + for (Member i = i_begin; i < i_end; ++i) { + functor(t, i); + } + } + +public: + void execute() const { Kokkos::Impl::dispatch_execute_task(this); } + + void execute_task() const { +#if KOKKOS_HPX_IMPLEMENTATION == 0 + using hpx::parallel::for_loop; + using hpx::parallel::execution::par; + using hpx::parallel::execution::static_chunk_size; + + for_loop(par.with(static_chunk_size(m_policy.chunk_size())), + m_policy.begin(), m_policy.end(), [this](const Member i) { + execute_functor(m_functor, i); + }); + +#elif KOKKOS_HPX_IMPLEMENTATION == 1 + using hpx::apply; + using hpx::lcos::local::counting_semaphore; + + counting_semaphore sem(0); + std::size_t num_tasks = 0; + + for (Member i_begin = m_policy.begin(); i_begin < m_policy.end(); + i_begin += m_policy.chunk_size()) { + apply([this, &sem, i_begin]() { + const Member i_end = + (std::min)(i_begin + m_policy.chunk_size(), m_policy.end()); + execute_functor_range(m_functor, i_begin, i_end); + + sem.signal(1); + }); + + ++num_tasks; + } + + sem.wait(num_tasks); +#endif + } + + inline ParallelFor(const FunctorType &arg_functor, Policy arg_policy) + : m_functor(arg_functor), m_policy(arg_policy) {} +}; + +template +class ParallelFor, + Kokkos::Experimental::HPX> { +private: + using MDRangePolicy = Kokkos::MDRangePolicy; + using Policy = typename MDRangePolicy::impl_range_policy; + using WorkTag = typename MDRangePolicy::work_tag; + using WorkRange = typename Policy::WorkRange; + using Member = typename Policy::member_type; + using iterate_type = + typename Kokkos::Impl::HostIterateTile; + + const FunctorType m_functor; + const MDRangePolicy m_mdr_policy; + const Policy m_policy; + +public: + void execute() const { dispatch_execute_task(this); } + + inline void execute_task() const { +#if KOKKOS_HPX_IMPLEMENTATION == 0 + using hpx::parallel::for_loop; + using hpx::parallel::execution::par; + using hpx::parallel::execution::static_chunk_size; + + for_loop(par.with(static_chunk_size(m_policy.chunk_size())), + m_policy.begin(), m_policy.end(), [this](const Member i) { + iterate_type(m_mdr_policy, m_functor)(i); + }); + +#elif KOKKOS_HPX_IMPLEMENTATION == 1 + using hpx::apply; + using hpx::lcos::local::counting_semaphore; + + counting_semaphore sem(0); + std::size_t num_tasks = 0; + + for (Member i_begin = m_policy.begin(); i_begin < m_policy.end(); + i_begin += m_policy.chunk_size()) { + apply([this, &sem, i_begin]() { + const Member i_end = + (std::min)(i_begin + m_policy.chunk_size(), m_policy.end()); + for (Member i = i_begin; i < i_end; ++i) { + iterate_type(m_mdr_policy, m_functor)(i); + } + + sem.signal(1); + }); + + ++num_tasks; + } + + sem.wait(num_tasks); +#endif + } + + inline ParallelFor(const FunctorType &arg_functor, MDRangePolicy arg_policy) + : m_functor(arg_functor), m_mdr_policy(arg_policy), + m_policy(Policy(0, m_mdr_policy.m_num_tiles).set_chunk_size(1)) {} +}; +} // namespace Impl +} // namespace Kokkos + +namespace Kokkos { +namespace Impl { +template +class ParallelReduce, ReducerType, + Kokkos::Experimental::HPX> { +private: + using Policy = Kokkos::RangePolicy; + using WorkTag = typename Policy::work_tag; + using WorkRange = typename Policy::WorkRange; + using Member = typename Policy::member_type; + using Analysis = + FunctorAnalysis; + using ReducerConditional = + Kokkos::Impl::if_c::value, + FunctorType, ReducerType>; + using ReducerTypeFwd = typename ReducerConditional::type; + using WorkTagFwd = + typename Kokkos::Impl::if_c::value, + WorkTag, void>::type; + using ValueInit = Kokkos::Impl::FunctorValueInit; + using ValueJoin = Kokkos::Impl::FunctorValueJoin; + using ValueOps = Kokkos::Impl::FunctorValueOps; + using value_type = typename Analysis::value_type; + using pointer_type = typename Analysis::pointer_type; + using reference_type = typename Analysis::reference_type; + + const FunctorType m_functor; + const Policy m_policy; + const ReducerType m_reducer; + const pointer_type m_result_ptr; + + bool m_force_synchronous; + + template + inline static + typename std::enable_if::value>::type + execute_functor(const FunctorType &functor, const Member i, + reference_type update) { + functor(i, update); + } + + template + inline static + typename std::enable_if::value>::type + execute_functor(const FunctorType &functor, const Member i, + reference_type update) { + const TagType t{}; + functor(t, i, update); + } + + template + inline typename std::enable_if::value>::type + execute_functor_range(reference_type update, const Member i_begin, + const Member i_end) const { + for (Member i = i_begin; i < i_end; ++i) { + m_functor(i, update); + } + } + + template + inline typename std::enable_if::value>::type + execute_functor_range(reference_type update, const Member i_begin, + const Member i_end) const { + const TagType t{}; + + for (Member i = i_begin; i < i_end; ++i) { + m_functor(t, i, update); + } + } + + class value_type_wrapper { + private: + std::size_t m_value_size; + char *m_value_buffer; + + public: + value_type_wrapper() : m_value_size(0), m_value_buffer(nullptr) {} + + value_type_wrapper(const std::size_t value_size) + : m_value_size(value_size), m_value_buffer(new char[m_value_size]) {} + + value_type_wrapper(const value_type_wrapper &other) + : m_value_size(0), m_value_buffer(nullptr) { + if (this != &other) { + m_value_buffer = new char[other.m_value_size]; + m_value_size = other.m_value_size; + + std::copy(other.m_value_buffer, other.m_value_buffer + m_value_size, + m_value_buffer); + } + } + + ~value_type_wrapper() { delete[] m_value_buffer; } + + value_type_wrapper(value_type_wrapper &&other) + : m_value_size(0), m_value_buffer(nullptr) { + if (this != &other) { + m_value_buffer = other.m_value_buffer; + m_value_size = other.m_value_size; + + other.m_value_buffer = nullptr; + other.m_value_size = 0; + } + } + + value_type_wrapper &operator=(const value_type_wrapper &other) { + if (this != &other) { + delete[] m_value_buffer; + m_value_buffer = new char[other.m_value_size]; + m_value_size = other.m_value_size; + + std::copy(other.m_value_buffer, other.m_value_buffer + m_value_size, + m_value_buffer); + } + + return *this; + } + + value_type_wrapper &operator=(value_type_wrapper &&other) { + if (this != &other) { + delete[] m_value_buffer; + m_value_buffer = other.m_value_buffer; + m_value_size = other.m_value_size; + + other.m_value_buffer = nullptr; + other.m_value_size = 0; + } + + return *this; + } + + pointer_type pointer() const { + return reinterpret_cast(m_value_buffer); + } + + reference_type reference() const { + return ValueOps::reference( + reinterpret_cast(m_value_buffer)); + } + }; + +public: + void execute() const { + dispatch_execute_task(this); + } + + inline void execute_task() const { + const int num_worker_threads = Kokkos::Experimental::HPX::concurrency(); + + std::size_t value_size = + Analysis::value_size(ReducerConditional::select(m_functor, m_reducer)); + + using hpx::parallel::for_loop; + using hpx::parallel::execution::par; + +#if KOKKOS_HPX_IMPLEMENTATION == 0 + // NOTE: This version makes the most use of HPX functionality, but + // requires the struct value_type_wrapper to handle different + // reference_types. It is also significantly slower than the version + // below due to not reusing the buffer used by other functions. + using hpx::parallel::reduction; + using hpx::parallel::execution::static_chunk_size; + + value_type_wrapper final_value(value_size); + value_type_wrapper identity(value_size); + + ValueInit::init(ReducerConditional::select(m_functor, m_reducer), + final_value.pointer()); + ValueInit::init(ReducerConditional::select(m_functor, m_reducer), + identity.pointer()); + + for_loop(par.with(static_chunk_size(m_policy.chunk_size())), + m_policy.begin(), m_policy.end(), + reduction(final_value, identity, + [this](value_type_wrapper &a, + value_type_wrapper &b) -> value_type_wrapper & { + ValueJoin::join( + ReducerConditional::select(m_functor, m_reducer), + a.pointer(), b.pointer()); + return a; + }), + [this](Member i, value_type_wrapper &update) { + execute_functor(m_functor, i, update.reference()); + }); + + pointer_type final_value_ptr = final_value.pointer(); + +#elif KOKKOS_HPX_IMPLEMENTATION == 1 + thread_buffer &buffer = Kokkos::Experimental::HPX::impl_get_buffer(); + buffer.resize(num_worker_threads, value_size); + + for_loop(par, 0, num_worker_threads, [this, &buffer](std::size_t t) { + ValueInit::init(ReducerConditional::select(m_functor, m_reducer), + reinterpret_cast(buffer.get(t))); + }); + + using hpx::apply; + using hpx::lcos::local::counting_semaphore; + + counting_semaphore sem(0); + std::size_t num_tasks = 0; + + for (Member i_begin = m_policy.begin(); i_begin < m_policy.end(); + i_begin += m_policy.chunk_size()) { + apply([this, &buffer, &sem, i_begin]() { + reference_type update = + ValueOps::reference(reinterpret_cast( + buffer.get(Kokkos::Experimental::HPX::impl_hardware_thread_id()))); + const Member i_end = + (std::min)(i_begin + m_policy.chunk_size(), m_policy.end()); + execute_functor_range(update, i_begin, i_end); + + sem.signal(1); + }); + + ++num_tasks; + } + + sem.wait(num_tasks); + + for (int i = 1; i < num_worker_threads; ++i) { + ValueJoin::join(ReducerConditional::select(m_functor, m_reducer), + reinterpret_cast(buffer.get(0)), + reinterpret_cast(buffer.get(i))); + } + + pointer_type final_value_ptr = + reinterpret_cast(buffer.get(0)); +#endif + + Kokkos::Impl::FunctorFinal::final( + ReducerConditional::select(m_functor, m_reducer), final_value_ptr); + + if (m_result_ptr != nullptr) { + const int n = Analysis::value_count( + ReducerConditional::select(m_functor, m_reducer)); + + for (int j = 0; j < n; ++j) { + m_result_ptr[j] = final_value_ptr[j]; + } + } + } + + template + inline ParallelReduce( + const FunctorType &arg_functor, Policy arg_policy, + const ViewType &arg_view, + typename std::enable_if::value && + !Kokkos::is_reducer_type::value, + void *>::type = NULL) + : m_functor(arg_functor), m_policy(arg_policy), m_reducer(InvalidType()), + m_result_ptr(arg_view.data()), + m_force_synchronous(!arg_view.impl_track().has_record()) {} + + inline ParallelReduce(const FunctorType &arg_functor, Policy arg_policy, + const ReducerType &reducer) + : m_functor(arg_functor), m_policy(arg_policy), m_reducer(reducer), + m_result_ptr(reducer.view().data()), + m_force_synchronous(!reducer.view().impl_track().has_record()) {} +}; + +template +class ParallelReduce, ReducerType, + Kokkos::Experimental::HPX> { +private: + using MDRangePolicy = Kokkos::MDRangePolicy; + using Policy = typename MDRangePolicy::impl_range_policy; + using WorkTag = typename MDRangePolicy::work_tag; + using WorkRange = typename Policy::WorkRange; + using Member = typename Policy::member_type; + using Analysis = FunctorAnalysis; + using ReducerConditional = + Kokkos::Impl::if_c::value, + FunctorType, ReducerType>; + using ReducerTypeFwd = typename ReducerConditional::type; + using WorkTagFwd = + typename Kokkos::Impl::if_c::value, + WorkTag, void>::type; + using ValueInit = Kokkos::Impl::FunctorValueInit; + using ValueJoin = Kokkos::Impl::FunctorValueJoin; + using ValueOps = Kokkos::Impl::FunctorValueOps; + using pointer_type = typename Analysis::pointer_type; + using value_type = typename Analysis::value_type; + using reference_type = typename Analysis::reference_type; + using iterate_type = + typename Kokkos::Impl::HostIterateTile; + + const FunctorType m_functor; + const MDRangePolicy m_mdr_policy; + const Policy m_policy; + const ReducerType m_reducer; + const pointer_type m_result_ptr; + + bool m_force_synchronous; + +public: + void execute() const { + dispatch_execute_task(this); + } + + inline void execute_task() const { + const int num_worker_threads = Kokkos::Experimental::HPX::concurrency(); + const std::size_t value_size = + Analysis::value_size(ReducerConditional::select(m_functor, m_reducer)); + + thread_buffer &buffer = Kokkos::Experimental::HPX::impl_get_buffer(); + buffer.resize(num_worker_threads, value_size); + + using hpx::parallel::for_loop; + using hpx::parallel::execution::par; + + for_loop(par, 0, num_worker_threads, [this, &buffer](std::size_t t) { + ValueInit::init(ReducerConditional::select(m_functor, m_reducer), + reinterpret_cast(buffer.get(t))); + }); + +#if KOKKOS_HPX_IMPLEMENTATION == 0 + using hpx::parallel::execution::static_chunk_size; + + for_loop(par.with(static_chunk_size(m_policy.chunk_size())), + m_policy.begin(), m_policy.end(), [this, &buffer](const Member i) { + reference_type update = ValueOps::reference( + reinterpret_cast(buffer.get( + Kokkos::Experimental::HPX::impl_hardware_thread_id()))); + iterate_type(m_mdr_policy, m_functor, update)(i); + }); + +#elif KOKKOS_HPX_IMPLEMENTATION == 1 + using hpx::apply; + using hpx::lcos::local::counting_semaphore; + + counting_semaphore sem(0); + std::size_t num_tasks = 0; + + for (Member i_begin = m_policy.begin(); i_begin < m_policy.end(); + i_begin += m_policy.chunk_size()) { + apply([this, &buffer, &sem, i_begin]() { + reference_type update = + ValueOps::reference(reinterpret_cast( + buffer.get(Kokkos::Experimental::HPX::impl_hardware_thread_id()))); + const Member i_end = + (std::min)(i_begin + m_policy.chunk_size(), m_policy.end()); + + for (Member i = i_begin; i < i_end; ++i) { + iterate_type(m_mdr_policy, m_functor, update)(i); + } + + sem.signal(1); + }); + + ++num_tasks; + } + + sem.wait(num_tasks); +#endif + + for (int i = 1; i < num_worker_threads; ++i) { + ValueJoin::join(ReducerConditional::select(m_functor, m_reducer), + reinterpret_cast(buffer.get(0)), + reinterpret_cast(buffer.get(i))); + } + + Kokkos::Impl::FunctorFinal::final( + ReducerConditional::select(m_functor, m_reducer), + reinterpret_cast(buffer.get(0))); + + if (m_result_ptr != nullptr) { + const int n = Analysis::value_count( + ReducerConditional::select(m_functor, m_reducer)); + + for (int j = 0; j < n; ++j) { + m_result_ptr[j] = reinterpret_cast(buffer.get(0))[j]; + } + } + } + + template + inline ParallelReduce( + const FunctorType &arg_functor, MDRangePolicy arg_policy, + const ViewType &arg_view, + typename std::enable_if::value && + !Kokkos::is_reducer_type::value, + void *>::type = NULL) + : m_functor(arg_functor), m_mdr_policy(arg_policy), + m_policy(Policy(0, m_mdr_policy.m_num_tiles).set_chunk_size(1)), + m_reducer(InvalidType()), m_result_ptr(arg_view.data()), + m_force_synchronous(!arg_view.impl_track().has_record()) {} + + inline ParallelReduce(const FunctorType &arg_functor, + MDRangePolicy arg_policy, const ReducerType &reducer) + : m_functor(arg_functor), m_mdr_policy(arg_policy), + m_policy(Policy(0, m_mdr_policy.m_num_tiles).set_chunk_size(1)), + m_reducer(reducer), m_result_ptr(reducer.view().data()), + m_force_synchronous(!reducer.view().impl_track().has_record()) {} +}; +} // namespace Impl +} // namespace Kokkos + +namespace Kokkos { +namespace Impl { + +template +class ParallelScan, + Kokkos::Experimental::HPX> { +private: + using Policy = Kokkos::RangePolicy; + using WorkTag = typename Policy::work_tag; + using WorkRange = typename Policy::WorkRange; + using Member = typename Policy::member_type; + using Analysis = + FunctorAnalysis; + using ValueInit = Kokkos::Impl::FunctorValueInit; + using ValueJoin = Kokkos::Impl::FunctorValueJoin; + using ValueOps = Kokkos::Impl::FunctorValueOps; + using pointer_type = typename Analysis::pointer_type; + using reference_type = typename Analysis::reference_type; + using value_type = typename Analysis::value_type; + + const FunctorType m_functor; + const Policy m_policy; + + template + inline static + typename std::enable_if::value>::type + execute_functor_range(const FunctorType &functor, const Member i_begin, + const Member i_end, reference_type update, + const bool final) { + for (Member i = i_begin; i < i_end; ++i) { + functor(i, update, final); + } + } + + template + inline static + typename std::enable_if::value>::type + execute_functor_range(const FunctorType &functor, const Member i_begin, + const Member i_end, reference_type update, + const bool final) { + const TagType t{}; + for (Member i = i_begin; i < i_end; ++i) { + functor(t, i, update, final); + } + } + +public: + void execute() const { dispatch_execute_task(this); } + + inline void execute_task() const { + const int num_worker_threads = Kokkos::Experimental::HPX::concurrency(); + const int value_count = Analysis::value_count(m_functor); + const std::size_t value_size = Analysis::value_size(m_functor); + + thread_buffer &buffer = Kokkos::Experimental::HPX::impl_get_buffer(); + buffer.resize(num_worker_threads, 2 * value_size); + + using hpx::lcos::local::barrier; + using hpx::parallel::for_loop; + using hpx::parallel::execution::par; + using hpx::parallel::execution::static_chunk_size; + + barrier bar(num_worker_threads); + + for_loop(par.with(static_chunk_size(1)), 0, num_worker_threads, + [this, &buffer, &bar, num_worker_threads, value_count, + value_size](std::size_t const t) { + reference_type update_sum = ValueInit::init( + m_functor, reinterpret_cast(buffer.get(t))); + + const WorkRange range(m_policy, t, num_worker_threads); + execute_functor_range(m_functor, range.begin(), + range.end(), update_sum, false); + + bar.wait(); + + if (t == 0) { + ValueInit::init(m_functor, reinterpret_cast( + buffer.get(0) + value_size)); + + for (int i = 1; i < num_worker_threads; ++i) { + pointer_type ptr_1_prev = + reinterpret_cast(buffer.get(i - 1)); + pointer_type ptr_2_prev = reinterpret_cast( + buffer.get(i - 1) + value_size); + pointer_type ptr_2 = reinterpret_cast( + buffer.get(i) + value_size); + + for (int j = 0; j < value_count; ++j) { + ptr_2[j] = ptr_2_prev[j]; + } + + ValueJoin::join(m_functor, ptr_2, ptr_1_prev); + } + } + + bar.wait(); + + reference_type update_base = ValueOps::reference( + reinterpret_cast(buffer.get(t) + value_size)); + + execute_functor_range(m_functor, range.begin(), + range.end(), update_base, true); + }); + } + + inline ParallelScan(const FunctorType &arg_functor, const Policy &arg_policy) + : m_functor(arg_functor), m_policy(arg_policy) {} +}; + +template +class ParallelScanWithTotal, + ReturnType, Kokkos::Experimental::HPX> { +private: + using Policy = Kokkos::RangePolicy; + using WorkTag = typename Policy::work_tag; + using WorkRange = typename Policy::WorkRange; + using Member = typename Policy::member_type; + using Analysis = + FunctorAnalysis; + using ValueInit = Kokkos::Impl::FunctorValueInit; + using ValueJoin = Kokkos::Impl::FunctorValueJoin; + using ValueOps = Kokkos::Impl::FunctorValueOps; + using pointer_type = typename Analysis::pointer_type; + using reference_type = typename Analysis::reference_type; + using value_type = typename Analysis::value_type; + + const FunctorType m_functor; + const Policy m_policy; + ReturnType &m_returnvalue; + + template + inline static + typename std::enable_if::value>::type + execute_functor_range(const FunctorType &functor, const Member i_begin, + const Member i_end, reference_type update, + const bool final) { + for (Member i = i_begin; i < i_end; ++i) { + functor(i, update, final); + } + } + + template + inline static + typename std::enable_if::value>::type + execute_functor_range(const FunctorType &functor, const Member i_begin, + const Member i_end, reference_type update, + const bool final) { + const TagType t{}; + for (Member i = i_begin; i < i_end; ++i) { + functor(t, i, update, final); + } + } + +public: + void execute() const { dispatch_execute_task(this); } + + inline void execute_task() const { + const int num_worker_threads = Kokkos::Experimental::HPX::concurrency(); + const int value_count = Analysis::value_count(m_functor); + const std::size_t value_size = Analysis::value_size(m_functor); + + thread_buffer &buffer = Kokkos::Experimental::HPX::impl_get_buffer(); + buffer.resize(num_worker_threads, 2 * value_size); + + using hpx::lcos::local::barrier; + using hpx::parallel::for_loop; + using hpx::parallel::execution::par; + using hpx::parallel::execution::static_chunk_size; + + barrier bar(num_worker_threads); + + for_loop(par.with(static_chunk_size(1)), 0, num_worker_threads, + [this, &buffer, &bar, num_worker_threads, value_count, + value_size](std::size_t const t) { + reference_type update_sum = ValueInit::init( + m_functor, reinterpret_cast(buffer.get(t))); + + const WorkRange range(m_policy, t, num_worker_threads); + execute_functor_range(m_functor, range.begin(), + range.end(), update_sum, false); + + bar.wait(); + + if (t == 0) { + ValueInit::init(m_functor, reinterpret_cast( + buffer.get(0) + value_size)); + + for (int i = 1; i < num_worker_threads; ++i) { + pointer_type ptr_1_prev = + reinterpret_cast(buffer.get(i - 1)); + pointer_type ptr_2_prev = reinterpret_cast( + buffer.get(i - 1) + value_size); + pointer_type ptr_2 = reinterpret_cast( + buffer.get(i) + value_size); + + for (int j = 0; j < value_count; ++j) { + ptr_2[j] = ptr_2_prev[j]; + } + + ValueJoin::join(m_functor, ptr_2, ptr_1_prev); + } + } + + bar.wait(); + + reference_type update_base = ValueOps::reference( + reinterpret_cast(buffer.get(t) + value_size)); + + execute_functor_range(m_functor, range.begin(), + range.end(), update_base, true); + + if (t == std::size_t(num_worker_threads - 1)) { + m_returnvalue = update_base; + } + }); + } + + inline ParallelScanWithTotal(const FunctorType &arg_functor, + const Policy &arg_policy, + ReturnType &arg_returnvalue) + : m_functor(arg_functor), m_policy(arg_policy), + m_returnvalue(arg_returnvalue) {} +}; +} // namespace Impl +} // namespace Kokkos + +namespace Kokkos { +namespace Impl { +template +class ParallelFor, + Kokkos::Experimental::HPX> { +private: + using Policy = TeamPolicyInternal; + using WorkTag = typename Policy::work_tag; + using Member = typename Policy::member_type; + using memory_space = Kokkos::HostSpace; + + const FunctorType m_functor; + const Policy m_policy; + const int m_league; + const std::size_t m_shared; + + template + inline static + typename std::enable_if::value>::type + execute_functor(const FunctorType &functor, const Policy &policy, + const int league_rank, char *local_buffer, + const std::size_t local_buffer_size) { + functor(Member(policy, 0, league_rank, local_buffer, local_buffer_size)); + } + + template + inline static + typename std::enable_if::value>::type + execute_functor(const FunctorType &functor, const Policy &policy, + const int league_rank, char *local_buffer, + const std::size_t local_buffer_size) { + const TagType t{}; + functor(t, Member(policy, 0, league_rank, local_buffer, local_buffer_size)); + } + + template + inline static + typename std::enable_if::value>::type + execute_functor_range(const FunctorType &functor, const Policy &policy, + const int league_rank_begin, + const int league_rank_end, char *local_buffer, + const std::size_t local_buffer_size) { + for (int league_rank = league_rank_begin; league_rank < league_rank_end; + ++league_rank) { + functor(Member(policy, 0, league_rank, local_buffer, local_buffer_size)); + } + } + + template + inline static + typename std::enable_if::value>::type + execute_functor_range(const FunctorType &functor, const Policy &policy, + const int league_rank_begin, + const int league_rank_end, char *local_buffer, + const std::size_t local_buffer_size) { + const TagType t{}; + for (int league_rank = league_rank_begin; league_rank < league_rank_end; + ++league_rank) { + functor(t, + Member(policy, 0, league_rank, local_buffer, local_buffer_size)); + } + } + +public: + void execute() const { dispatch_execute_task(this); } + + inline void execute_task() const { + const int num_worker_threads = Kokkos::Experimental::HPX::concurrency(); + + thread_buffer &buffer = Kokkos::Experimental::HPX::impl_get_buffer(); + buffer.resize(num_worker_threads, m_shared); + +#if KOKKOS_HPX_IMPLEMENTATION == 0 + using hpx::parallel::for_loop; + using hpx::parallel::execution::par; + using hpx::parallel::execution::static_chunk_size; + + for_loop(par.with(static_chunk_size(m_policy.chunk_size())), 0, + m_policy.league_size(), [this, &buffer](const int league_rank) { + execute_functor( + m_functor, m_policy, league_rank, + buffer.get(Kokkos::Experimental::HPX::impl_hardware_thread_id()), + m_shared); + }); + +#elif KOKKOS_HPX_IMPLEMENTATION == 1 + using hpx::apply; + using hpx::lcos::local::counting_semaphore; + + counting_semaphore sem(0); + std::size_t num_tasks = 0; + + for (int league_rank_begin = 0; league_rank_begin < m_policy.league_size(); + league_rank_begin += m_policy.chunk_size()) { + apply([this, &buffer, &sem, league_rank_begin]() { + const int league_rank_end = (std::min)( + league_rank_begin + m_policy.chunk_size(), m_policy.league_size()); + execute_functor_range( + m_functor, m_policy, league_rank_begin, league_rank_end, + buffer.get(Kokkos::Experimental::HPX::impl_hardware_thread_id()), m_shared); + + sem.signal(1); + }); + + ++num_tasks; + } + + sem.wait(num_tasks); +#endif + } + + ParallelFor(const FunctorType &arg_functor, const Policy &arg_policy) + : m_functor(arg_functor), m_policy(arg_policy), + m_league(arg_policy.league_size()), + m_shared(arg_policy.scratch_size(0) + arg_policy.scratch_size(1) + + FunctorTeamShmemSize::value( + arg_functor, arg_policy.team_size())) {} +}; + +template +class ParallelReduce, + ReducerType, Kokkos::Experimental::HPX> { +private: + using Policy = TeamPolicyInternal; + using Analysis = + FunctorAnalysis; + using Member = typename Policy::member_type; + using WorkTag = typename Policy::work_tag; + using ReducerConditional = + Kokkos::Impl::if_c::value, + FunctorType, ReducerType>; + using ReducerTypeFwd = typename ReducerConditional::type; + using WorkTagFwd = + typename Kokkos::Impl::if_c::value, + WorkTag, void>::type; + using ValueInit = Kokkos::Impl::FunctorValueInit; + using ValueJoin = Kokkos::Impl::FunctorValueJoin; + using ValueOps = Kokkos::Impl::FunctorValueOps; + using pointer_type = typename Analysis::pointer_type; + using reference_type = typename Analysis::reference_type; + using value_type = typename Analysis::value_type; + + const FunctorType m_functor; + const int m_league; + const Policy m_policy; + const ReducerType m_reducer; + pointer_type m_result_ptr; + const std::size_t m_shared; + + bool m_force_synchronous; + + template + inline static + typename std::enable_if::value>::type + execute_functor(const FunctorType &functor, const Policy &policy, + const int league_rank, char *local_buffer, + const std::size_t local_buffer_size, + reference_type update) { + functor(Member(policy, 0, league_rank, local_buffer, local_buffer_size), + update); + } + + template + inline static + typename std::enable_if::value>::type + execute_functor(const FunctorType &functor, const Policy &policy, + const int league_rank, char *local_buffer, + const std::size_t local_buffer_size, + reference_type update) { + const TagType t{}; + functor(t, Member(policy, 0, league_rank, local_buffer, local_buffer_size), + update); + } + + template + inline static + typename std::enable_if::value>::type + execute_functor_range(const FunctorType &functor, const Policy &policy, + const int league_rank_begin, + const int league_rank_end, char *local_buffer, + const std::size_t local_buffer_size, + reference_type update) { + for (int league_rank = league_rank_begin; league_rank < league_rank_end; + ++league_rank) { + functor(Member(policy, 0, league_rank, local_buffer, local_buffer_size), + update); + } + } + + template + inline static + typename std::enable_if::value>::type + execute_functor_range(const FunctorType &functor, const Policy &policy, + const int league_rank_begin, + const int league_rank_end, char *local_buffer, + const std::size_t local_buffer_size, + reference_type update) { + const TagType t{}; + for (int league_rank = league_rank_begin; league_rank < league_rank_end; + ++league_rank) { + functor(t, + Member(policy, 0, league_rank, local_buffer, local_buffer_size), + update); + } + } + +public: + void execute() const { + dispatch_execute_task(this); + } + + inline void execute_task() const { + const int num_worker_threads = Kokkos::Experimental::HPX::concurrency(); + const std::size_t value_size = + Analysis::value_size(ReducerConditional::select(m_functor, m_reducer)); + + thread_buffer &buffer = Kokkos::Experimental::HPX::impl_get_buffer(); + buffer.resize(num_worker_threads, value_size + m_shared); + + using hpx::parallel::for_loop; + using hpx::parallel::execution::par; + + for_loop(par, 0, num_worker_threads, [this, &buffer](std::size_t t) { + ValueInit::init(ReducerConditional::select(m_functor, m_reducer), + reinterpret_cast(buffer.get(t))); + }); + +#if KOKKOS_HPX_IMPLEMENTATION == 0 + using hpx::parallel::execution::static_chunk_size; + + hpx::parallel::for_loop( + par.with(static_chunk_size(m_policy.chunk_size())), 0, + m_policy.league_size(), + [this, &buffer, value_size](const int league_rank) { + std::size_t t = Kokkos::Experimental::HPX::impl_hardware_thread_id(); + reference_type update = ValueOps::reference( + reinterpret_cast(buffer.get(t))); + + execute_functor(m_functor, m_policy, league_rank, + buffer.get(t) + value_size, m_shared, + update); + }); + +#elif KOKKOS_HPX_IMPLEMENTATION == 1 + using hpx::apply; + using hpx::lcos::local::counting_semaphore; + + counting_semaphore sem(0); + std::size_t num_tasks = 0; + + for (int league_rank_begin = 0; league_rank_begin < m_policy.league_size(); + league_rank_begin += m_policy.chunk_size()) { + apply([this, &buffer, &sem, league_rank_begin, value_size]() { + std::size_t t = Kokkos::Experimental::HPX::impl_hardware_thread_id(); + reference_type update = + ValueOps::reference(reinterpret_cast(buffer.get(t))); + const int league_rank_end = (std::min)( + league_rank_begin + m_policy.chunk_size(), m_policy.league_size()); + execute_functor_range( + m_functor, m_policy, league_rank_begin, league_rank_end, + buffer.get(t) + value_size, m_shared, update); + + sem.signal(1); + }); + + ++num_tasks; + } + + sem.wait(num_tasks); +#endif + + const pointer_type ptr = reinterpret_cast(buffer.get(0)); + for (int t = 1; t < num_worker_threads; ++t) { + ValueJoin::join(ReducerConditional::select(m_functor, m_reducer), ptr, + reinterpret_cast(buffer.get(t))); + } + + Kokkos::Impl::FunctorFinal::final( + ReducerConditional::select(m_functor, m_reducer), ptr); + + if (m_result_ptr) { + const int n = Analysis::value_count( + ReducerConditional::select(m_functor, m_reducer)); + + for (int j = 0; j < n; ++j) { + m_result_ptr[j] = ptr[j]; + } + } + } + + template + ParallelReduce( + const FunctorType &arg_functor, const Policy &arg_policy, + const ViewType &arg_result, + typename std::enable_if::value && + !Kokkos::is_reducer_type::value, + void *>::type = NULL) + : m_functor(arg_functor), m_league(arg_policy.league_size()), + m_policy(arg_policy), m_reducer(InvalidType()), + m_result_ptr(arg_result.data()), + m_shared(arg_policy.scratch_size(0) + arg_policy.scratch_size(1) + + FunctorTeamShmemSize::value( + m_functor, arg_policy.team_size())), + m_force_synchronous(!arg_result.impl_track().has_record()) {} + + inline ParallelReduce(const FunctorType &arg_functor, Policy arg_policy, + const ReducerType &reducer) + : m_functor(arg_functor), m_league(arg_policy.league_size()), + m_policy(arg_policy), m_reducer(reducer), + m_result_ptr(reducer.view().data()), + m_shared(arg_policy.scratch_size(0) + arg_policy.scratch_size(1) + + FunctorTeamShmemSize::value( + arg_functor, arg_policy.team_size())), + m_force_synchronous(!reducer.view().impl_track().has_record()) {} +}; +} // namespace Impl +} // namespace Kokkos + +namespace Kokkos { + +template +KOKKOS_INLINE_FUNCTION + Impl::TeamThreadRangeBoundariesStruct + TeamThreadRange(const Impl::HPXTeamMember &thread, const iType &count) { + return Impl::TeamThreadRangeBoundariesStruct( + thread, count); +} + +template +KOKKOS_INLINE_FUNCTION Impl::TeamThreadRangeBoundariesStruct< + typename std::common_type::type, Impl::HPXTeamMember> +TeamThreadRange(const Impl::HPXTeamMember &thread, const iType1 &i_begin, + const iType2 &i_end) { + using iType = typename std::common_type::type; + return Impl::TeamThreadRangeBoundariesStruct( + thread, iType(i_begin), iType(i_end)); +} + +template +KOKKOS_INLINE_FUNCTION + Impl::TeamThreadRangeBoundariesStruct + TeamVectorRange(const Impl::HPXTeamMember &thread, const iType &count) { + return Impl::TeamThreadRangeBoundariesStruct( + thread, count); +} + +template +KOKKOS_INLINE_FUNCTION Impl::TeamThreadRangeBoundariesStruct< + typename std::common_type::type, Impl::HPXTeamMember> +TeamVectorRange(const Impl::HPXTeamMember &thread, const iType1 &i_begin, + const iType2 &i_end) { + using iType = typename std::common_type::type; + return Impl::TeamThreadRangeBoundariesStruct( + thread, iType(i_begin), iType(i_end)); +} + +template +KOKKOS_INLINE_FUNCTION + Impl::ThreadVectorRangeBoundariesStruct + ThreadVectorRange(const Impl::HPXTeamMember &thread, const iType &count) { + return Impl::ThreadVectorRangeBoundariesStruct( + thread, count); +} + +template +KOKKOS_INLINE_FUNCTION + Impl::ThreadVectorRangeBoundariesStruct + ThreadVectorRange(const Impl::HPXTeamMember &thread, const iType &i_begin, + const iType &i_end) { + return Impl::ThreadVectorRangeBoundariesStruct( + thread, i_begin, i_end); +} + +KOKKOS_INLINE_FUNCTION +Impl::ThreadSingleStruct +PerTeam(const Impl::HPXTeamMember &thread) { + return Impl::ThreadSingleStruct(thread); +} + +KOKKOS_INLINE_FUNCTION +Impl::VectorSingleStruct +PerThread(const Impl::HPXTeamMember &thread) { + return Impl::VectorSingleStruct(thread); +} + +/** \brief Inter-thread parallel_for. Executes lambda(iType i) for each + * i=0..N-1. + * + * The range i=0..N-1 is mapped to all threads of the the calling thread team. + * This functionality requires C++11 support.*/ +template +KOKKOS_INLINE_FUNCTION void parallel_for( + const Impl::TeamThreadRangeBoundariesStruct + &loop_boundaries, + const Lambda &lambda) { + for (iType i = loop_boundaries.start; i < loop_boundaries.end; + i += loop_boundaries.increment) + lambda(i); +} + +/** \brief Inter-thread vector parallel_reduce. Executes lambda(iType i, + * ValueType & val) for each i=0..N-1. + * + * The range i=0..N-1 is mapped to all threads of the the calling thread team + * and a summation of val is performed and put into result. This functionality + * requires C++11 support.*/ +template +KOKKOS_INLINE_FUNCTION void parallel_reduce( + const Impl::TeamThreadRangeBoundariesStruct + &loop_boundaries, + const Lambda &lambda, ValueType &result) { + result = ValueType(); + for (iType i = loop_boundaries.start; i < loop_boundaries.end; + i += loop_boundaries.increment) { + lambda(i, result); + } +} + +/** \brief Intra-thread vector parallel_for. Executes lambda(iType i) for each + * i=0..N-1. + * + * The range i=0..N-1 is mapped to all vector lanes of the the calling thread. + * This functionality requires C++11 support.*/ +template +KOKKOS_INLINE_FUNCTION void parallel_for( + const Impl::ThreadVectorRangeBoundariesStruct + &loop_boundaries, + const Lambda &lambda) { +#ifdef KOKKOS_ENABLE_PRAGMA_IVDEP +#pragma ivdep +#endif + for (iType i = loop_boundaries.start; i < loop_boundaries.end; + i += loop_boundaries.increment) { + lambda(i); + } +} + +/** \brief Intra-thread vector parallel_reduce. Executes lambda(iType i, + * ValueType & val) for each i=0..N-1. + * + * The range i=0..N-1 is mapped to all vector lanes of the the calling thread + * and a summation of val is performed and put into result. This functionality + * requires C++11 support.*/ +template +KOKKOS_INLINE_FUNCTION void parallel_reduce( + const Impl::ThreadVectorRangeBoundariesStruct + &loop_boundaries, + const Lambda &lambda, ValueType &result) { + result = ValueType(); +#ifdef KOKKOS_ENABLE_PRAGMA_IVDEP +#pragma ivdep +#endif + for (iType i = loop_boundaries.start; i < loop_boundaries.end; + i += loop_boundaries.increment) { + lambda(i, result); + } +} + +template +KOKKOS_INLINE_FUNCTION void parallel_reduce( + const Impl::TeamThreadRangeBoundariesStruct + &loop_boundaries, + const Lambda &lambda, const ReducerType &reducer) { + reducer.init(reducer.reference()); + for (iType i = loop_boundaries.start; i < loop_boundaries.end; + i += loop_boundaries.increment) { + lambda(i, reducer.reference()); + } +} + +template +KOKKOS_INLINE_FUNCTION void parallel_reduce( + const Impl::ThreadVectorRangeBoundariesStruct + &loop_boundaries, + const Lambda &lambda, const ReducerType &reducer) { + reducer.init(reducer.reference()); +#ifdef KOKKOS_ENABLE_PRAGMA_IVDEP +#pragma ivdep +#endif + for (iType i = loop_boundaries.start; i < loop_boundaries.end; + i += loop_boundaries.increment) { + lambda(i, reducer.reference()); + } +} + +template +KOKKOS_INLINE_FUNCTION void parallel_scan( + Impl::TeamThreadRangeBoundariesStruct const + &loop_boundaries, + const FunctorType &lambda) { + using value_type = typename Kokkos::Impl::FunctorAnalysis< + Kokkos::Impl::FunctorPatternInterface::SCAN, void, + FunctorType>::value_type; + + value_type scan_val = value_type(); + + // Intra-member scan + for (iType i = loop_boundaries.start; i < loop_boundaries.end; + i += loop_boundaries.increment) { + lambda(i, scan_val, false); + } + + // 'scan_val' output is the exclusive prefix sum + scan_val = loop_boundaries.thread.team_scan(scan_val); + + for (iType i = loop_boundaries.start; i < loop_boundaries.end; + i += loop_boundaries.increment) { + lambda(i, scan_val, true); + } +} + +/** \brief Intra-thread vector parallel exclusive prefix sum. Executes + * lambda(iType i, ValueType & val, bool final) for each i=0..N-1. + * + * The range i=0..N-1 is mapped to all vector lanes in the thread and a scan + * operation is performed. Depending on the target execution space the operator + * might be called twice: once with final=false and once with final=true. When + * final==true val contains the prefix sum value. The contribution of this "i" + * needs to be added to val no matter whether final==true or not. In a serial + * execution (i.e. team_size==1) the operator is only called once with + * final==true. Scan_val will be set to the final sum value over all vector + * lanes. This functionality requires C++11 support.*/ +template +KOKKOS_INLINE_FUNCTION void parallel_scan( + const Impl::ThreadVectorRangeBoundariesStruct + &loop_boundaries, + const FunctorType &lambda) { + using ValueTraits = Kokkos::Impl::FunctorValueTraits; + using value_type = typename ValueTraits::value_type; + + value_type scan_val = value_type(); + +#ifdef KOKKOS_ENABLE_PRAGMA_IVDEP +#pragma ivdep +#endif + for (iType i = loop_boundaries.start; i < loop_boundaries.end; + i += loop_boundaries.increment) { + lambda(i, scan_val, true); + } +} + +template +KOKKOS_INLINE_FUNCTION void +single(const Impl::VectorSingleStruct &single_struct, + const FunctorType &lambda) { + lambda(); +} + +template +KOKKOS_INLINE_FUNCTION void +single(const Impl::ThreadSingleStruct &single_struct, + const FunctorType &lambda) { + lambda(); +} + +template +KOKKOS_INLINE_FUNCTION void +single(const Impl::VectorSingleStruct &single_struct, + const FunctorType &lambda, ValueType &val) { + lambda(val); +} + +template +KOKKOS_INLINE_FUNCTION void +single(const Impl::ThreadSingleStruct &single_struct, + const FunctorType &lambda, ValueType &val) { + lambda(val); +} + +} // namespace Kokkos + +#include + +#endif /* #if defined( KOKKOS_ENABLE_HPX ) */ +#endif /* #ifndef KOKKOS_HPX_HPP */ diff --git a/lib/kokkos/core/src/Kokkos_HostSpace.hpp b/lib/kokkos/core/src/Kokkos_HostSpace.hpp index 3fd55d91481309a1f35f97d6ef29c326b9bdcb2c..921ba0df34233adff55da6074efc05ad3f97ab83 100644 --- a/lib/kokkos/core/src/Kokkos_HostSpace.hpp +++ b/lib/kokkos/core/src/Kokkos_HostSpace.hpp @@ -57,6 +57,8 @@ #include #include +#include "impl/Kokkos_HostSpace_deepcopy.hpp" + /*--------------------------------------------------------------------------*/ namespace Kokkos { @@ -113,6 +115,8 @@ public: typedef Kokkos::OpenMP execution_space; #elif defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_THREADS ) typedef Kokkos::Threads execution_space; +#elif defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_HPX ) + typedef Kokkos::Experimental::HPX execution_space; //#elif defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_QTHREADS ) // typedef Kokkos::Qthreads execution_space; #elif defined( KOKKOS_ENABLE_OPENMP ) @@ -121,6 +125,8 @@ public: typedef Kokkos::Threads execution_space; //#elif defined( KOKKOS_ENABLE_QTHREADS ) // typedef Kokkos::Qthreads execution_space; +#elif defined( KOKKOS_ENABLE_HPX ) + typedef Kokkos::Experimental::HPX execution_space; #elif defined( KOKKOS_ENABLE_SERIAL ) typedef Kokkos::Serial execution_space; #else @@ -291,15 +297,18 @@ namespace Kokkos { namespace Impl { +#define PAR_DEEP_COPY_USE_MEMCPY + template< class ExecutionSpace > struct DeepCopy< HostSpace, HostSpace, ExecutionSpace > { DeepCopy( void * dst, const void * src, size_t n ) { - memcpy( dst, src, n ); + hostspace_parallel_deepcopy(dst,src,n); } DeepCopy( const ExecutionSpace& exec, void * dst, const void * src, size_t n ) { exec.fence(); - memcpy( dst, src, n ); + hostspace_parallel_deepcopy(dst,src,n); + exec.fence(); } }; diff --git a/lib/kokkos/core/src/Kokkos_Layout.hpp b/lib/kokkos/core/src/Kokkos_Layout.hpp index 43e117783bfc0d7966179324792cb195a09f58a0..6f423d545f074ff8e35c6c352df1f60e35cea78e 100644 --- a/lib/kokkos/core/src/Kokkos_Layout.hpp +++ b/lib/kokkos/core/src/Kokkos_Layout.hpp @@ -193,6 +193,9 @@ struct LayoutStride { {} }; +// ========================================================================== +#ifdef KOKKOS_ENABLE_DEPRECATED_CODE + //---------------------------------------------------------------------------- /// \struct LayoutTileLeft /// \brief Memory layout tag indicating left-to-right (Fortran scheme) @@ -243,6 +246,8 @@ struct LayoutTileLeft { : dimension { argN0 , argN1 , argN2 , argN3 , argN4 , argN5 , argN6 , argN7 } {} }; +#endif // KOKKOS_ENABLE_DEPRECATED_CODE +// =================================================================================== ////////////////////////////////////////////////////////////////////////////////////// @@ -269,14 +274,14 @@ namespace Experimental { template < Kokkos::Iterate OuterP, Kokkos::Iterate InnerP, unsigned ArgN0 , unsigned ArgN1 , unsigned ArgN2 = 0, unsigned ArgN3 = 0, unsigned ArgN4 = 0, unsigned ArgN5 = 0, unsigned ArgN6 = 0, unsigned ArgN7 = 0, bool IsPowerOfTwo = - ( Impl::is_integral_power_of_two(ArgN0) && - Impl::is_integral_power_of_two(ArgN1) && - (Impl::is_integral_power_of_two(ArgN2) || (ArgN2 == 0) ) && - (Impl::is_integral_power_of_two(ArgN3) || (ArgN3 == 0) ) && - (Impl::is_integral_power_of_two(ArgN4) || (ArgN4 == 0) ) && - (Impl::is_integral_power_of_two(ArgN5) || (ArgN5 == 0) ) && - (Impl::is_integral_power_of_two(ArgN6) || (ArgN6 == 0) ) && - (Impl::is_integral_power_of_two(ArgN7) || (ArgN7 == 0) ) + ( Kokkos::Impl::is_integral_power_of_two(ArgN0) && + Kokkos::Impl::is_integral_power_of_two(ArgN1) && + (Kokkos::Impl::is_integral_power_of_two(ArgN2) || (ArgN2 == 0) ) && + (Kokkos::Impl::is_integral_power_of_two(ArgN3) || (ArgN3 == 0) ) && + (Kokkos::Impl::is_integral_power_of_two(ArgN4) || (ArgN4 == 0) ) && + (Kokkos::Impl::is_integral_power_of_two(ArgN5) || (ArgN5 == 0) ) && + (Kokkos::Impl::is_integral_power_of_two(ArgN6) || (ArgN6 == 0) ) && + (Kokkos::Impl::is_integral_power_of_two(ArgN7) || (ArgN7 == 0) ) ) > struct LayoutTiled { diff --git a/lib/kokkos/core/src/Kokkos_Macros.hpp b/lib/kokkos/core/src/Kokkos_Macros.hpp index 10fc09423e729d0fa1315e7e6c30f726bf6a8981..6b8ae02f824cfa8816bc52b9b3f3aacf6d385985 100644 --- a/lib/kokkos/core/src/Kokkos_Macros.hpp +++ b/lib/kokkos/core/src/Kokkos_Macros.hpp @@ -50,6 +50,7 @@ * KOKKOS_ENABLE_CUDA Kokkos::Cuda execution and memory spaces * KOKKOS_ENABLE_THREADS Kokkos::Threads execution space * KOKKOS_ENABLE_QTHREADS Kokkos::Qthreads execution space + * KOKKOS_ENABLE_HPX Kokkos::Experimental::HPX execution space * KOKKOS_ENABLE_OPENMP Kokkos::OpenMP execution space * KOKKOS_ENABLE_OPENMPTARGET Kokkos::Experimental::OpenMPTarget execution space * KOKKOS_ENABLE_HWLOC HWLOC library is available. @@ -98,12 +99,14 @@ #if defined(KOKKOS_ENABLE_SERIAL) || defined(KOKKOS_ENABLE_THREADS) || \ defined(KOKKOS_ENABLE_OPENMP) || defined(KOKKOS_ENABLE_QTHREADS) || \ + defined(KOKKOS_ENABLE_HPX) || \ defined(KOKKOS_ENABLE_ROCM) || defined(KOKKOS_ENABLE_OPENMPTARGET) #define KOKKOS_INTERNAL_ENABLE_NON_CUDA_BACKEND #endif #if !defined(KOKKOS_ENABLE_THREADS) && !defined(KOKKOS_ENABLE_CUDA) && \ !defined(KOKKOS_ENABLE_OPENMP) && !defined(KOKKOS_ENABLE_QTHREADS) && \ + !defined(KOKKOS_ENABLE_HPX) && \ !defined(KOKKOS_ENABLE_ROCM) && !defined(KOKKOS_ENABLE_OPENMPTARGET) #define KOKKOS_INTERNAL_NOT_PARALLEL #endif @@ -174,33 +177,22 @@ #if ( 10000 > CUDA_VERSION ) #define KOKKOS_ENABLE_PRE_CUDA_10_DEPRECATION_API #endif -#endif // #if defined( KOKKOS_ENABLE_CUDA ) && defined( __CUDACC__ ) - -//---------------------------------------------------------------------------- -// Language info: C++, CUDA, OPENMP -#if defined( KOKKOS_ENABLE_CUDA ) - // Compiling Cuda code to 'ptx' - - #define KOKKOS_FORCEINLINE_FUNCTION __device__ __host__ __forceinline__ - #define KOKKOS_INLINE_FUNCTION __device__ __host__ inline - #define KOKKOS_FUNCTION __device__ __host__ -#endif // #if defined( __CUDA_ARCH__ ) + #if defined(__CUDA_ARCH__) && (__CUDA_ARCH__ >= 700) + // PTX atomics with memory order semantics are only available on volta and later + #if !defined(KOKKOS_DISABLE_CUDA_ASM) + #if !defined(KOKKOS_ENABLE_CUDA_ASM) + #define KOKKOS_ENABLE_CUDA_ASM + #if !defined(KOKKOS_DISABLE_CUDA_ASM_ATOMICS) + #define KOKKOS_ENABLE_CUDA_ASM_ATOMICS + #endif + #endif + #endif + #endif -#if defined( KOKKOS_ENABLE_ROCM ) && defined( __HCC__ ) - #define KOKKOS_FORCEINLINE_FUNCTION __attribute__((amp,cpu)) inline - #define KOKKOS_INLINE_FUNCTION __attribute__((amp,cpu)) inline - #define KOKKOS_FUNCTION __attribute__((amp,cpu)) - #define KOKKOS_LAMBDA [=] __attribute__((amp,cpu)) -#endif +#endif // #if defined( KOKKOS_ENABLE_CUDA ) && defined( __CUDACC__ ) -#if defined( _OPENMP ) - // Compiling with OpenMP. - // The value of _OPENMP is an integer value YYYYMM - // where YYYY and MM are the year and month designation - // of the supported OpenMP API version. -#endif // #if defined( _OPENMP ) //---------------------------------------------------------------------------- // Mapping compiler built-ins to KOKKOS_COMPILER_*** macros @@ -263,7 +255,7 @@ #endif #endif -#if defined( __PGIC__ ) +#if defined( __PGIC__ ) #define KOKKOS_COMPILER_PGI __PGIC__*100+__PGIC_MINOR__*10+__PGIC_PATCHLEVEL__ #if ( 1540 > KOKKOS_COMPILER_PGI ) @@ -272,6 +264,36 @@ #endif //#endif // #if !defined( __CUDA_ARCH__ ) +//---------------------------------------------------------------------------- +// Language info: C++, CUDA, OPENMP + +#if defined( KOKKOS_ENABLE_CUDA ) + // Compiling Cuda code to 'ptx' + + #define KOKKOS_FORCEINLINE_FUNCTION __device__ __host__ __forceinline__ + #define KOKKOS_INLINE_FUNCTION __device__ __host__ inline + #define KOKKOS_FUNCTION __device__ __host__ + #if defined( KOKKOS_COMPILER_NVCC ) + #define KOKKOS_INLINE_FUNCTION_DELETED inline + #else + #define KOKKOS_INLINE_FUNCTION_DELETED __device__ __host__ inline + #endif +#endif // #if defined( __CUDA_ARCH__ ) + +#if defined( KOKKOS_ENABLE_ROCM ) && defined( __HCC__ ) + + #define KOKKOS_FORCEINLINE_FUNCTION __attribute__((amp,cpu)) inline + #define KOKKOS_INLINE_FUNCTION __attribute__((amp,cpu)) inline + #define KOKKOS_FUNCTION __attribute__((amp,cpu)) + #define KOKKOS_LAMBDA [=] __attribute__((amp,cpu)) +#endif + +#if defined( _OPENMP ) + // Compiling with OpenMP. + // The value of _OPENMP is an integer value YYYYMM + // where YYYY and MM are the year and month designation + // of the supported OpenMP API version. +#endif // #if defined( _OPENMP ) //---------------------------------------------------------------------------- // Intel compiler macros @@ -320,7 +342,10 @@ #if defined( KOKKOS_ARCH_AVX512MIC ) #define KOKKOS_ENABLE_RFO_PREFETCH 1 - #endif + #if (KOKKOS_COMPILER_INTEL < 1800) && !defined(KOKKOS_KNL_USE_ASM_WORKAROUND) + #define KOKKOS_KNL_USE_ASM_WORKAROUND 1 + #endif + #endif #if defined( __MIC__ ) // Compiling for Xeon Phi @@ -386,6 +411,8 @@ #define KOKKOS_FORCEINLINE_FUNCTION inline __attribute__((always_inline)) #endif + #define KOKKOS_RESTRICT __restrict__ + #if !defined( KOKKOS_ENABLE_ASM ) && !defined( __PGIC__ ) && \ ( defined( __amd64 ) || defined( __amd64__ ) || \ defined( __x86_64 ) || defined( __x86_64__ ) || \ @@ -416,7 +443,7 @@ // Define function marking macros if compiler specific macros are undefined: #if !defined( KOKKOS_FORCEINLINE_FUNCTION ) - #define KOKKOS_FORCEINLINE_FUNCTION inline + define KOKKOS_FORCEINLINE_FUNCTION inline #endif #if !defined( KOKKOS_INLINE_FUNCTION ) @@ -427,6 +454,9 @@ #define KOKKOS_FUNCTION /**/ #endif +#if !defined( KOKKOS_INLINE_FUNCTION_DELETED ) + #define KOKKOS_INLINE_FUNCTION_DELETED inline +#endif //---------------------------------------------------------------------------- // Define empty macro for restrict if necessary: @@ -459,18 +489,20 @@ ( defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_OPENMP ) ? 1 : 0 ) + \ ( defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_THREADS ) ? 1 : 0 ) + \ ( defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_QTHREADS ) ? 1 : 0 ) + \ + ( defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_HPX ) ? 1 : 0 ) + \ ( defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_SERIAL ) ? 1 : 0 ) ) #error "More than one KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_* specified." #endif // If default is not specified then chose from enabled execution spaces. -// Priority: CUDA, OPENMP, THREADS, QTHREADS, SERIAL +// Priority: CUDA, OPENMP, THREADS, QTHREADS, HPX, SERIAL #if defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_CUDA ) #elif defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_ROCM ) #elif defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_OPENMPTARGET ) #elif defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_OPENMP ) #elif defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_THREADS ) //#elif defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_QTHREADS ) +#elif defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_HPX ) #elif defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_SERIAL ) #elif defined( KOKKOS_ENABLE_CUDA ) #define KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_CUDA @@ -484,6 +516,8 @@ #define KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_THREADS //#elif defined( KOKKOS_ENABLE_QTHREADS ) // #define KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_QTHREADS +#elif defined( KOKKOS_ENABLE_HPX ) + #define KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_HPX #else #define KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_SERIAL #endif @@ -539,7 +573,27 @@ #define KOKKOS_IMPL_CTOR_DEFAULT_ARG KOKKOS_INVALID_INDEX #endif +#if (defined(KOKKOS_ENABLE_CXX14) || defined(KOKKOS_ENABLE_CXX17) || defined(KOKKOS_ENABLE_CXX20)) + #define KOKKOS_CONSTEXPR_14 constexpr + #define KOKKOS_DEPRECATED [[deprecated]] + #define KOKKOS_DEPRECATED_TRAILING_ATTRIBUTE +#else + #define KOKKOS_CONSTEXPR_14 + #if defined(KOKKOS_COMPILER_GNU) || defined(KOKKOS_COMPILER_CLANG) + #define KOKKOS_DEPRECATED + #define KOKKOS_DEPRECATED_TRAILING_ATTRIBUTE __attribute__ ((deprecated)) + #else + #define KOKKOS_DEPRECATED + #define KOKKOS_DEPRECATED_TRAILING_ATTRIBUTE + #endif +#endif + +// DJS 05/28/2019: Bugfix: Issue 2155 +// Use KOKKOS_ENABLE_CUDA_LDG_INTRINSIC to avoid memory leak in RandomAccess View +#if defined(KOKKOS_ENABLE_CUDA) && !defined(KOKKOS_ENABLE_CUDA_LDG_INTRINSIC) + #define KOKKOS_ENABLE_CUDA_LDG_INTRINSIC +#endif #endif // #ifndef KOKKOS_MACROS_HPP diff --git a/lib/kokkos/core/src/Kokkos_MemoryPool.hpp b/lib/kokkos/core/src/Kokkos_MemoryPool.hpp index 157345c55200234250c2260f6132e4ea3985db91..365db2baecf139637173badc515ca30432200e22 100644 --- a/lib/kokkos/core/src/Kokkos_MemoryPool.hpp +++ b/lib/kokkos/core/src/Kokkos_MemoryPool.hpp @@ -132,12 +132,18 @@ private: public: + using memory_space = typename DeviceType::memory_space; + /**\brief The maximum size of a superblock and block */ enum : uint32_t { max_superblock_size = 1LU << 31 /* 2 gigabytes */ }; enum : uint32_t { max_block_per_superblock = max_bit_count }; //-------------------------------------------------------------------------- + KOKKOS_INLINE_FUNCTION + bool operator==(MemoryPool const& other) const + { return m_sb_state_array == other.m_sb_state_array; } + KOKKOS_INLINE_FUNCTION size_t capacity() const noexcept { return size_t(m_sb_count) << m_sb_size_lg2 ; } diff --git a/lib/kokkos/core/src/Kokkos_MemoryTraits.hpp b/lib/kokkos/core/src/Kokkos_MemoryTraits.hpp index eebc83cf3ddc12a745f7aa273321add249716d2a..509ac6499e2563a3a8334d299fa09f2f345753bb 100644 --- a/lib/kokkos/core/src/Kokkos_MemoryTraits.hpp +++ b/lib/kokkos/core/src/Kokkos_MemoryTraits.hpp @@ -71,13 +71,18 @@ template < unsigned T > struct MemoryTraits { //! Tag this class as a kokkos memory traits: typedef MemoryTraits memory_traits ; - +#ifdef KOKKOS_ENABLE_DEPRECATED_CODE enum : bool { Unmanaged = (unsigned(0) != (T & unsigned(Kokkos::Unmanaged))) }; enum : bool { RandomAccess = (unsigned(0) != (T & unsigned(Kokkos::RandomAccess))) }; enum : bool { Atomic = (unsigned(0) != (T & unsigned(Kokkos::Atomic))) }; enum : bool { Restrict = (unsigned(0) != (T & unsigned(Kokkos::Restrict))) }; enum : bool { Aligned = (unsigned(0) != (T & unsigned(Kokkos::Aligned))) }; - +#endif + enum : bool { is_unmanaged = (unsigned(0) != (T & unsigned(Kokkos::Unmanaged))) }; + enum : bool { is_random_access = (unsigned(0) != (T & unsigned(Kokkos::RandomAccess))) }; + enum : bool { is_atomic = (unsigned(0) != (T & unsigned(Kokkos::Atomic))) }; + enum : bool { is_restrict = (unsigned(0) != (T & unsigned(Kokkos::Restrict))) }; + enum : bool { is_aligned = (unsigned(0) != (T & unsigned(Kokkos::Aligned))) }; }; } // namespace Kokkos diff --git a/lib/kokkos/core/src/Kokkos_OpenMP.hpp b/lib/kokkos/core/src/Kokkos_OpenMP.hpp index ed4071a6daa2b074221c5c722c23cc25c8ac1531..6ee8f08dc89541187b9d31258997ef1e2a7d654f 100644 --- a/lib/kokkos/core/src/Kokkos_OpenMP.hpp +++ b/lib/kokkos/core/src/Kokkos_OpenMP.hpp @@ -107,8 +107,14 @@ public: /// \brief Wait until all dispatched functors complete on the given instance /// /// This is a no-op on OpenMP - inline + static void impl_static_fence( OpenMP const& = OpenMP() ) noexcept; + + #ifdef KOKKOS_ENABLE_DEPRECATED_CODE static void fence( OpenMP const& = OpenMP() ) noexcept; + #else + void fence() const; + #endif + /// \brief Does the given instance return immediately after launching /// a parallel algorithm diff --git a/lib/kokkos/core/src/Kokkos_Pair.hpp b/lib/kokkos/core/src/Kokkos_Pair.hpp index 1be763be858a13ccef609dba1daea10d8632b0fd..ab0ab8152a46f49422a785ea77c06bfd1bd83a79 100644 --- a/lib/kokkos/core/src/Kokkos_Pair.hpp +++ b/lib/kokkos/core/src/Kokkos_Pair.hpp @@ -528,6 +528,15 @@ KOKKOS_FORCEINLINE_FUNCTION constexpr bool operator>= (const pair& lhs, const pair& rhs) { return !(lhs struct is_pair_like : std::false_type { }; +template struct is_pair_like> : std::true_type { }; +template struct is_pair_like> : std::true_type { }; + +} // end namespace Impl + } // namespace Kokkos diff --git a/lib/kokkos/core/src/Kokkos_Parallel.hpp b/lib/kokkos/core/src/Kokkos_Parallel.hpp index b095f5728e63df49fc96ee6c4d0d86b9906545a0..09dcf60b111aaa6a907f801437adc43d4072f576 100644 --- a/lib/kokkos/core/src/Kokkos_Parallel.hpp +++ b/lib/kokkos/core/src/Kokkos_Parallel.hpp @@ -525,7 +525,7 @@ void parallel_scan( const ExecutionPolicy & policy Kokkos::Profiling::endParallelScan(kpID); } #endif - + Kokkos::fence(); } template< class FunctorType, class ReturnType > @@ -560,7 +560,7 @@ void parallel_scan( const size_t work_count Kokkos::Profiling::endParallelScan(kpID); } #endif - + Kokkos::fence(); } template< class ExecutionPolicy, class FunctorType, class ReturnType > diff --git a/lib/kokkos/core/src/Kokkos_Parallel_Reduce.hpp b/lib/kokkos/core/src/Kokkos_Parallel_Reduce.hpp index 06aaa6546e8bee697894b91fee6decff4302b14b..36bc6e41535f75d548928f63fbb8cc72f01c03aa 100644 --- a/lib/kokkos/core/src/Kokkos_Parallel_Reduce.hpp +++ b/lib/kokkos/core/src/Kokkos_Parallel_Reduce.hpp @@ -69,18 +69,19 @@ public: typedef Sum reducer; typedef typename std::remove_cv::type value_type; - typedef Kokkos::View > result_view_type; + typedef Kokkos::View result_view_type; private: - value_type* value; + result_view_type value; + bool references_scalar_v; public: KOKKOS_INLINE_FUNCTION - Sum(value_type& value_): value(&value_) {} + Sum(value_type& value_): value(&value_),references_scalar_v(true) {} KOKKOS_INLINE_FUNCTION - Sum(const result_view_type& value_): value(value_.data()) {} + Sum(const result_view_type& value_): value(value_),references_scalar_v(false) {} //Required KOKKOS_INLINE_FUNCTION @@ -100,12 +101,17 @@ public: KOKKOS_INLINE_FUNCTION value_type& reference() const { - return *value; + return *value.data(); } KOKKOS_INLINE_FUNCTION result_view_type view() const { - return result_view_type(value); + return value; + } + + KOKKOS_INLINE_FUNCTION + bool references_scalar() const { + return references_scalar_v; } }; @@ -116,18 +122,19 @@ public: typedef Prod reducer; typedef typename std::remove_cv::type value_type; - typedef Kokkos::View > result_view_type; + typedef Kokkos::View result_view_type; private: - value_type* value; + result_view_type value; + bool references_scalar_v; public: KOKKOS_INLINE_FUNCTION - Prod(value_type& value_): value(&value_) {} + Prod(value_type& value_): value(&value_),references_scalar_v(true) {} KOKKOS_INLINE_FUNCTION - Prod(const result_view_type& value_): value(value_.data()) {} + Prod(const result_view_type& value_): value(value_),references_scalar_v(false) {} //Required KOKKOS_INLINE_FUNCTION @@ -147,12 +154,17 @@ public: KOKKOS_INLINE_FUNCTION value_type& reference() const { - return *value; + return *value.data(); } KOKKOS_INLINE_FUNCTION result_view_type view() const { - return result_view_type(value); + return value; + } + + KOKKOS_INLINE_FUNCTION + bool references_scalar() const { + return references_scalar_v; } }; @@ -163,18 +175,19 @@ public: typedef Min reducer; typedef typename std::remove_cv::type value_type; - typedef Kokkos::View > result_view_type; + typedef Kokkos::View result_view_type; private: - value_type* value; + result_view_type value; + bool references_scalar_v; public: KOKKOS_INLINE_FUNCTION - Min(value_type& value_): value(&value_) {} + Min(value_type& value_): value(&value_),references_scalar_v(true) {} KOKKOS_INLINE_FUNCTION - Min(const result_view_type& value_): value(value_.data()) {} + Min(const result_view_type& value_): value(value_),references_scalar_v(false) {} //Required KOKKOS_INLINE_FUNCTION @@ -196,12 +209,17 @@ public: KOKKOS_INLINE_FUNCTION value_type& reference() const { - return *value; + return *value.data(); } KOKKOS_INLINE_FUNCTION result_view_type view() const { - return result_view_type(value); + return value; + } + + KOKKOS_INLINE_FUNCTION + bool references_scalar() const { + return references_scalar_v; } }; @@ -212,18 +230,19 @@ public: typedef Max reducer; typedef typename std::remove_cv::type value_type; - typedef Kokkos::View > result_view_type; + typedef Kokkos::View result_view_type; private: - value_type* value; + result_view_type value; + bool references_scalar_v; public: KOKKOS_INLINE_FUNCTION - Max(value_type& value_): value(&value_) {} + Max(value_type& value_): value(&value_),references_scalar_v(true) {} KOKKOS_INLINE_FUNCTION - Max(const result_view_type& value_): value(value_.data()) {} + Max(const result_view_type& value_): value(value_),references_scalar_v(false) {} //Required KOKKOS_INLINE_FUNCTION @@ -246,12 +265,17 @@ public: KOKKOS_INLINE_FUNCTION value_type& reference() const { - return *value; + return *value.data(); } KOKKOS_INLINE_FUNCTION result_view_type view() const { - return result_view_type(value); + return value; + } + + KOKKOS_INLINE_FUNCTION + bool references_scalar() const { + return references_scalar_v; } }; @@ -262,18 +286,19 @@ public: typedef LAnd reducer; typedef typename std::remove_cv::type value_type; - typedef Kokkos::View > result_view_type; + typedef Kokkos::View result_view_type; private: - value_type* value; + result_view_type value; + bool references_scalar_v; public: KOKKOS_INLINE_FUNCTION - LAnd(value_type& value_): value(&value_) {} + LAnd(value_type& value_): value(&value_),references_scalar_v(true) {} KOKKOS_INLINE_FUNCTION - LAnd(const result_view_type& value_): value(value_.data()) {} + LAnd(const result_view_type& value_): value(value_),references_scalar_v(false) {} KOKKOS_INLINE_FUNCTION void join(value_type& dest, const value_type& src) const { @@ -292,12 +317,17 @@ public: KOKKOS_INLINE_FUNCTION value_type& reference() const { - return *value; + return *value.data(); } KOKKOS_INLINE_FUNCTION result_view_type view() const { - return result_view_type(value); + return value; + } + + KOKKOS_INLINE_FUNCTION + bool references_scalar() const { + return references_scalar_v; } }; @@ -308,18 +338,19 @@ public: typedef LOr reducer; typedef typename std::remove_cv::type value_type; - typedef Kokkos::View > result_view_type; + typedef Kokkos::View result_view_type; private: - value_type* value; + result_view_type value; + bool references_scalar_v; public: KOKKOS_INLINE_FUNCTION - LOr(value_type& value_): value(&value_) {} + LOr(value_type& value_): value(&value_),references_scalar_v(true) {} KOKKOS_INLINE_FUNCTION - LOr(const result_view_type& value_): value(value_.data()) {} + LOr(const result_view_type& value_): value(value_),references_scalar_v(false) {} //Required KOKKOS_INLINE_FUNCTION @@ -339,12 +370,17 @@ public: KOKKOS_INLINE_FUNCTION value_type& reference() const { - return *value; + return *value.data(); } KOKKOS_INLINE_FUNCTION result_view_type view() const { - return result_view_type(value); + return value; + } + + KOKKOS_INLINE_FUNCTION + bool references_scalar() const { + return references_scalar_v; } }; @@ -355,18 +391,19 @@ public: typedef BAnd reducer; typedef typename std::remove_cv::type value_type; - typedef Kokkos::View > result_view_type; + typedef Kokkos::View result_view_type; private: - value_type* value; + result_view_type value; + bool references_scalar_v; public: KOKKOS_INLINE_FUNCTION - BAnd(value_type& value_): value(&value_) {} + BAnd(value_type& value_): value(&value_),references_scalar_v(true) {} KOKKOS_INLINE_FUNCTION - BAnd(const result_view_type& value_): value(value_.data()) {} + BAnd(const result_view_type& value_): value(value_),references_scalar_v(false) {} //Required KOKKOS_INLINE_FUNCTION @@ -386,12 +423,17 @@ public: KOKKOS_INLINE_FUNCTION value_type& reference() const { - return *value; + return *value.data(); } KOKKOS_INLINE_FUNCTION result_view_type view() const { - return result_view_type(value); + return value; + } + + KOKKOS_INLINE_FUNCTION + bool references_scalar() const { + return references_scalar_v; } }; @@ -402,18 +444,19 @@ public: typedef BOr reducer; typedef typename std::remove_cv::type value_type; - typedef Kokkos::View > result_view_type; + typedef Kokkos::View result_view_type; private: - value_type* value; + result_view_type value; + bool references_scalar_v; public: KOKKOS_INLINE_FUNCTION - BOr(value_type& value_): value(&value_) {} + BOr(value_type& value_): value(&value_),references_scalar_v(true) {} KOKKOS_INLINE_FUNCTION - BOr(const result_view_type& value_): value(value_.data()) {} + BOr(const result_view_type& value_): value(value_),references_scalar_v(false) {} //Required KOKKOS_INLINE_FUNCTION @@ -433,12 +476,17 @@ public: KOKKOS_INLINE_FUNCTION value_type& reference() const { - return *value; + return *value.data(); } KOKKOS_INLINE_FUNCTION result_view_type view() const { - return result_view_type(value); + return value; + } + + KOKKOS_INLINE_FUNCTION + bool references_scalar() const { + return references_scalar_v; } }; @@ -471,18 +519,19 @@ public: typedef MinLoc reducer; typedef ValLocScalar value_type; - typedef Kokkos::View > result_view_type; + typedef Kokkos::View result_view_type; private: - value_type* value; + result_view_type value; + bool references_scalar_v; public: KOKKOS_INLINE_FUNCTION - MinLoc(value_type& value_): value(&value_) {} + MinLoc(value_type& value_): value(&value_),references_scalar_v(true) {} KOKKOS_INLINE_FUNCTION - MinLoc(const result_view_type& value_): value(value_.data()) {} + MinLoc(const result_view_type& value_): value(value_),references_scalar_v(false) {} //Required @@ -506,12 +555,17 @@ public: KOKKOS_INLINE_FUNCTION value_type& reference() const { - return *value; + return *value.data(); } KOKKOS_INLINE_FUNCTION result_view_type view() const { - return result_view_type(value); + return value; + } + + KOKKOS_INLINE_FUNCTION + bool references_scalar() const { + return references_scalar_v; } }; @@ -526,18 +580,19 @@ public: typedef MaxLoc reducer; typedef ValLocScalar value_type; - typedef Kokkos::View > result_view_type; + typedef Kokkos::View result_view_type; private: - value_type* value; + result_view_type value; + bool references_scalar_v; public: KOKKOS_INLINE_FUNCTION - MaxLoc(value_type& value_): value(&value_) {} + MaxLoc(value_type& value_): value(&value_),references_scalar_v(true) {} KOKKOS_INLINE_FUNCTION - MaxLoc(const result_view_type& value_): value(value_.data()) {} + MaxLoc(const result_view_type& value_): value(value_),references_scalar_v(false) {} //Required KOKKOS_INLINE_FUNCTION @@ -560,12 +615,17 @@ public: KOKKOS_INLINE_FUNCTION value_type& reference() const { - return *value; + return *value.data(); } KOKKOS_INLINE_FUNCTION result_view_type view() const { - return result_view_type(value); + return value; + } + + KOKKOS_INLINE_FUNCTION + bool references_scalar() const { + return references_scalar_v; } }; @@ -596,18 +656,19 @@ public: typedef MinMax reducer; typedef MinMaxScalar value_type; - typedef Kokkos::View > result_view_type; + typedef Kokkos::View result_view_type; private: - value_type* value; + result_view_type value; + bool references_scalar_v; public: KOKKOS_INLINE_FUNCTION - MinMax(value_type& value_): value(&value_) {} + MinMax(value_type& value_): value(&value_),references_scalar_v(true) {} KOKKOS_INLINE_FUNCTION - MinMax(const result_view_type& value_): value(value_.data()) {} + MinMax(const result_view_type& value_): value(value_),references_scalar_v(false) {} //Required KOKKOS_INLINE_FUNCTION @@ -638,12 +699,17 @@ public: KOKKOS_INLINE_FUNCTION value_type& reference() const { - return *value; + return *value.data(); } KOKKOS_INLINE_FUNCTION result_view_type view() const { - return result_view_type(value); + return value; + } + + KOKKOS_INLINE_FUNCTION + bool references_scalar() const { + return references_scalar_v; } }; @@ -680,18 +746,19 @@ public: typedef MinMaxLoc reducer; typedef MinMaxLocScalar value_type; - typedef Kokkos::View > result_view_type; + typedef Kokkos::View result_view_type; private: - value_type* value; + result_view_type value; + bool references_scalar_v; public: KOKKOS_INLINE_FUNCTION - MinMaxLoc(value_type& value_): value(&value_) {} + MinMaxLoc(value_type& value_): value(&value_),references_scalar_v(true) {} KOKKOS_INLINE_FUNCTION - MinMaxLoc(const result_view_type& value_): value(value_.data()) {} + MinMaxLoc(const result_view_type& value_): value(value_),references_scalar_v(false) {} //Required KOKKOS_INLINE_FUNCTION @@ -728,12 +795,17 @@ public: KOKKOS_INLINE_FUNCTION value_type& reference() const { - return *value; + return *value.data(); } KOKKOS_INLINE_FUNCTION result_view_type view() const { - return result_view_type(value); + return value; + } + + KOKKOS_INLINE_FUNCTION + bool references_scalar() const { + return references_scalar_v; } }; } @@ -813,7 +885,7 @@ struct ParallelReduceReturnValue + struct ReducerHasTestReferenceFunction + { + template static std::true_type test_func( decltype(&E::references_scalar) ) ; + template static std::false_type test_func(...); + + enum { value = std::is_same(0))>::value }; + }; + + template::value> + struct ParallelReduceFence { + static void fence(const T&) { + Kokkos::fence(); + } + }; + template + struct ParallelReduceFence, false> { + static void fence(const View) {}; + }; + template + struct ParallelReduceFence { + static void fence(const T& reducer) { + if(reducer.references_scalar()) + Kokkos::fence(); + } + }; +} + /** \brief Parallel reduction * * parallel_reduce performs parallel reductions with arbitrary functions - i.e. @@ -959,6 +1062,7 @@ void parallel_reduce(const std::string& label, Kokkos::Impl::is_execution_policy::value >::type * = 0) { Impl::ParallelReduceAdaptor::execute(label,policy,functor,return_value); + Impl::ParallelReduceFence::fence(return_value); } template< class PolicyType, class FunctorType, class ReturnType > @@ -970,6 +1074,7 @@ void parallel_reduce(const PolicyType& policy, Kokkos::Impl::is_execution_policy::value >::type * = 0) { Impl::ParallelReduceAdaptor::execute("",policy,functor,return_value); + Impl::ParallelReduceFence::fence(return_value); } template< class FunctorType, class ReturnType > @@ -979,6 +1084,7 @@ void parallel_reduce(const size_t& policy, ReturnType& return_value) { typedef typename Impl::ParallelReducePolicyType::policy_type policy_type; Impl::ParallelReduceAdaptor::execute("",policy_type(0,policy),functor,return_value); + Impl::ParallelReduceFence::fence(return_value); } template< class FunctorType, class ReturnType > @@ -989,6 +1095,7 @@ void parallel_reduce(const std::string& label, ReturnType& return_value) { typedef typename Impl::ParallelReducePolicyType::policy_type policy_type; Impl::ParallelReduceAdaptor::execute(label,policy_type(0,policy),functor,return_value); + Impl::ParallelReduceFence::fence(return_value); } // ReturnValue as View or Reducer: take by copy to allow for inline construction @@ -1004,6 +1111,7 @@ void parallel_reduce(const std::string& label, >::type * = 0) { ReturnType return_value_impl = return_value; Impl::ParallelReduceAdaptor::execute(label,policy,functor,return_value_impl); + Impl::ParallelReduceFence::fence(return_value); } template< class PolicyType, class FunctorType, class ReturnType > @@ -1016,6 +1124,7 @@ void parallel_reduce(const PolicyType& policy, >::type * = 0) { ReturnType return_value_impl = return_value; Impl::ParallelReduceAdaptor::execute("",policy,functor,return_value_impl); + Impl::ParallelReduceFence::fence(return_value); } template< class FunctorType, class ReturnType > @@ -1026,6 +1135,7 @@ void parallel_reduce(const size_t& policy, typedef typename Impl::ParallelReducePolicyType::policy_type policy_type; ReturnType return_value_impl = return_value; Impl::ParallelReduceAdaptor::execute("",policy_type(0,policy),functor,return_value_impl); + Impl::ParallelReduceFence::fence(return_value); } template< class FunctorType, class ReturnType > @@ -1037,6 +1147,7 @@ void parallel_reduce(const std::string& label, typedef typename Impl::ParallelReducePolicyType::policy_type policy_type; ReturnType return_value_impl = return_value; Impl::ParallelReduceAdaptor::execute(label,policy_type(0,policy),functor,return_value_impl); + Impl::ParallelReduceFence::fence(return_value); } // No Return Argument diff --git a/lib/kokkos/core/src/Kokkos_PointerOwnership.hpp b/lib/kokkos/core/src/Kokkos_PointerOwnership.hpp new file mode 100644 index 0000000000000000000000000000000000000000..be76ec3defa855290db04cfc4c22b26c8f1cc56b --- /dev/null +++ b/lib/kokkos/core/src/Kokkos_PointerOwnership.hpp @@ -0,0 +1,74 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +// Experimental unified task-data parallel manycore LDRD + +#ifndef KOKKOS_IMPL_POINTEROWNERSHIP_HPP +#define KOKKOS_IMPL_POINTEROWNERSHIP_HPP + +#include + +#include + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +namespace Kokkos { + +/// Trivial wrapper for raw pointers that express ownership. +template +using OwningRawPtr = T*; + +/// Trivial wrapper for raw pointers that do not express ownership. +template +using ObservingRawPtr = T*; + +} // end namespace Kokkos + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + + + +#endif /* #ifndef KOKKOS_IMPL_POINTEROWNERSHIP_HPP */ + diff --git a/lib/kokkos/core/src/Kokkos_ROCm.hpp b/lib/kokkos/core/src/Kokkos_ROCm.hpp index 469d6b27878cc5603313f11c835f765dfcda0b3b..96207e73c65e0822c320c501fec642530ad8839e 100644 --- a/lib/kokkos/core/src/Kokkos_ROCm.hpp +++ b/lib/kokkos/core/src/Kokkos_ROCm.hpp @@ -140,7 +140,14 @@ public: static bool wake() ; /** \brief Wait until all dispatched functors complete. A noop for OpenMP. */ - static void fence() ; + static void impl_static_fence(); + + #ifdef KOKKOS_ENABLE_DEPRECATED_CODE + static void fence(); + #else + void fence() const; + #endif + /// \brief Print configuration information to the given output stream. static void print_configuration( std::ostream & , const bool detail = false ); diff --git a/lib/kokkos/core/src/Kokkos_Serial.hpp b/lib/kokkos/core/src/Kokkos_Serial.hpp index 01701e53a2783e93b6e272ef7f2e0d577ade9ecd..5821b0c0c5ecc57e393bbadf0917a2096bd9f875 100644 --- a/lib/kokkos/core/src/Kokkos_Serial.hpp +++ b/lib/kokkos/core/src/Kokkos_Serial.hpp @@ -118,10 +118,16 @@ public: /// return asynchronously, before the functor completes. This /// method does not return until all dispatched functors on this /// device have completed. + static void impl_static_fence() {} + + #ifdef KOKKOS_ENABLE_DEPRECATED_CODE static void fence() {} + #else + void fence() const {} + #endif /** \brief Return the maximum amount of concurrency. */ - static int concurrency() {return 1;}; + static int concurrency() {return 1;} //! Print configuration information to the given output stream. static void print_configuration( std::ostream & , const bool /* detail */ = false ) {} @@ -261,6 +267,20 @@ public: return *this; } + template + friend class TeamPolicyInternal; + + template< class ... OtherProperties > + TeamPolicyInternal(const TeamPolicyInternal& p) { + m_league_size = p.m_league_size; + m_team_scratch_size[0] = p.m_team_scratch_size[0]; + m_thread_scratch_size[0] = p.m_thread_scratch_size[0]; + m_team_scratch_size[1] = p.m_team_scratch_size[1]; + m_thread_scratch_size[1] = p.m_thread_scratch_size[1]; + m_chunk_size = p.m_chunk_size; + } + + //---------------------------------------- #ifdef KOKKOS_ENABLE_DEPRECATED_CODE template< class FunctorType > @@ -302,7 +322,7 @@ public: 20*1024*1024); } /** \brief Specify league size, request team size */ - TeamPolicyInternal( execution_space & + TeamPolicyInternal( const execution_space & , int league_size_request #ifndef KOKKOS_ENABLE_DEPRECATED_CODE , int team_size_request @@ -320,7 +340,7 @@ public: #endif } - TeamPolicyInternal( execution_space & + TeamPolicyInternal( const execution_space & , int league_size_request , const Kokkos::AUTO_t & /* team_size_request */ , int /* vector_length_request */ = 1 ) diff --git a/lib/kokkos/core/src/Kokkos_TaskScheduler.hpp b/lib/kokkos/core/src/Kokkos_TaskScheduler.hpp index 5045e9cbbcb67301d13fb872bd9deb4ffb16fc8a..1c3d58af08864e0c67de29eca1884b453fd7f142 100644 --- a/lib/kokkos/core/src/Kokkos_TaskScheduler.hpp +++ b/lib/kokkos/core/src/Kokkos_TaskScheduler.hpp @@ -50,393 +50,203 @@ #if defined( KOKKOS_ENABLE_TASKDAG ) #include +#include //---------------------------------------------------------------------------- #include #include -//---------------------------------------------------------------------------- - -namespace Kokkos { - -// Forward declarations used in Impl::TaskQueue - -template< typename Arg1 = void , typename Arg2 = void > -class Future ; - -template< typename Space > -class TaskScheduler ; - -template< typename Space > -void wait( TaskScheduler< Space > const & ); - -template< typename Space > -struct is_scheduler : public std::false_type {}; - -template< typename Space > -struct is_scheduler< TaskScheduler< Space > > : public std::true_type {}; - -} // namespace Kokkos - +#include #include +#include +#include +#include +#include +#include //---------------------------------------------------------------------------- //---------------------------------------------------------------------------- -namespace Kokkos { -namespace Impl { - -/*\brief Implementation data for task data management, access, and execution. - * - * CRTP Inheritance structure to allow static_cast from the - * task root type and a task's FunctorType. - * - * TaskBase< Space , ResultType , FunctorType > - * : TaskBase< Space , ResultType , void > - * , FunctorType - * { ... }; - * - * TaskBase< Space , ResultType , void > - * : TaskBase< Space , void , void > - * { ... }; - */ -template< typename Space , typename ResultType , typename FunctorType > -class TaskBase ; - -} // namespace Impl -} // namespace Kokkos - -//---------------------------------------------------------------------------- - namespace Kokkos { -/** - * - * Future< space > // value_type == void - * Future< value > // space == Default - * Future< value , space > - * - */ -template< typename Arg1 , typename Arg2 > -class Future { -private: - - template< typename > friend class TaskScheduler ; - template< typename , typename > friend class Future ; - template< typename , typename , typename > friend class Impl::TaskBase ; - - enum { Arg1_is_space = Kokkos::is_space< Arg1 >::value }; - enum { Arg2_is_space = Kokkos::is_space< Arg2 >::value }; - enum { Arg1_is_value = ! Arg1_is_space && - ! std::is_same< Arg1 , void >::value }; - enum { Arg2_is_value = ! Arg2_is_space && - ! std::is_same< Arg2 , void >::value }; - - static_assert( ! ( Arg1_is_space && Arg2_is_space ) - , "Future cannot be given two spaces" ); - - static_assert( ! ( Arg1_is_value && Arg2_is_value ) - , "Future cannot be given two value types" ); - - using ValueType = - typename std::conditional< Arg1_is_value , Arg1 , - typename std::conditional< Arg2_is_value , Arg2 , void - >::type >::type ; - - using Space = - typename std::conditional< Arg1_is_space , Arg1 , - typename std::conditional< Arg2_is_space , Arg2 , void - >::type >::type ; - - using task_base = Impl::TaskBase< void , void , void > ; - using queue_type = Impl::TaskQueue< Space > ; +namespace Impl { - task_base * m_task ; +template +class TaskExec; - KOKKOS_INLINE_FUNCTION explicit - Future( task_base * task ) : m_task(0) - { if ( task ) queue_type::assign( & m_task , task ); } +} // end namespace Impl - //---------------------------------------- +template +class BasicTaskScheduler : public Impl::TaskSchedulerBase +{ public: - using execution_space = typename Space::execution_space ; - using value_type = ValueType ; + using scheduler_type = BasicTaskScheduler; + using execution_space = ExecSpace; + using queue_type = QueueType; + using memory_space = typename queue_type::memory_space; + using memory_pool = typename queue_type::memory_pool; + using specialization = Impl::TaskQueueSpecialization; + using member_type = typename specialization::member_type; + using team_scheduler_type = BasicTaskScheduler; + template + using runnable_task_type = Impl::Task; + template + using future_type = Kokkos::BasicFuture; + template + using future_type_for_functor = future_type; - //---------------------------------------- - - KOKKOS_INLINE_FUNCTION - bool is_null() const { return 0 == m_task ; } - - KOKKOS_INLINE_FUNCTION - int reference_count() const - { return 0 != m_task ? m_task->reference_count() : 0 ; } +private: - //---------------------------------------- + using track_type = Kokkos::Impl::SharedAllocationTracker ; + using task_base = Impl::TaskBase; - KOKKOS_INLINE_FUNCTION - void clear() - { if ( m_task ) queue_type::assign( & m_task , (task_base*)0 ); } + track_type m_track; + queue_type * m_queue; //---------------------------------------- - KOKKOS_INLINE_FUNCTION - ~Future() { clear(); } + template + friend class Impl::TaskQueue; + template + friend struct Impl::TaskQueueSpecialization; + template + friend class Impl::TaskQueueSpecializationConstrained; + template + friend class Impl::TaskTeamMemberAdapter; + template + friend class Impl::TaskExec; //---------------------------------------- KOKKOS_INLINE_FUNCTION - constexpr Future() noexcept : m_task(0) {} + BasicTaskScheduler( + track_type arg_track, + queue_type* arg_queue + ) + : m_track(std::move(arg_track)), + m_queue(std::move(arg_queue)) + { } KOKKOS_INLINE_FUNCTION - Future( Future && rhs ) - : m_task( rhs.m_task ) { rhs.m_task = 0 ; } - - KOKKOS_INLINE_FUNCTION - Future( const Future & rhs ) - : m_task(0) - { if ( rhs.m_task ) queue_type::assign( & m_task , rhs.m_task ); } - - KOKKOS_INLINE_FUNCTION - Future & operator = ( Future && rhs ) - { - clear(); - m_task = rhs.m_task ; - rhs.m_task = 0 ; - return *this ; - } - - KOKKOS_INLINE_FUNCTION - Future & operator = ( const Future & rhs ) - { - if ( m_task || rhs.m_task ) queue_type::assign( & m_task , rhs.m_task ); - return *this ; - } + team_scheduler_type get_team_scheduler(int team_rank) const { + return { m_track, &m_queue->get_team_queue(team_rank) }; + } //---------------------------------------- - template< class A1 , class A2 > - KOKKOS_INLINE_FUNCTION - Future( Future && rhs ) - : m_task( rhs.m_task ) - { - static_assert - ( std::is_same< Space , void >::value || - std::is_same< Space , typename Future::Space >::value - , "Assigned Futures must have the same space" ); - - static_assert - ( std::is_same< value_type , void >::value || - std::is_same< value_type , typename Future::value_type >::value - , "Assigned Futures must have the same value_type" ); - - rhs.m_task = 0 ; - } - - template< class A1 , class A2 > KOKKOS_INLINE_FUNCTION - Future( const Future & rhs ) - : m_task(0) - { - static_assert - ( std::is_same< Space , void >::value || - std::is_same< Space , typename Future::Space >::value - , "Assigned Futures must have the same space" ); - - static_assert - ( std::is_same< value_type , void >::value || - std::is_same< value_type , typename Future::value_type >::value - , "Assigned Futures must have the same value_type" ); - - if ( rhs.m_task ) queue_type::assign( & m_task , rhs.m_task ); - } - - template< class A1 , class A2 > - KOKKOS_INLINE_FUNCTION - Future & operator = ( const Future & rhs ) - { - static_assert - ( std::is_same< Space , void >::value || - std::is_same< Space , typename Future::Space >::value - , "Assigned Futures must have the same space" ); - - static_assert - ( std::is_same< value_type , void >::value || - std::is_same< value_type , typename Future::value_type >::value - , "Assigned Futures must have the same value_type" ); - - if ( m_task || rhs.m_task ) queue_type::assign( & m_task , rhs.m_task ); - return *this ; - } - - template< class A1 , class A2 > - KOKKOS_INLINE_FUNCTION - Future & operator = ( Future && rhs ) - { - static_assert - ( std::is_same< Space , void >::value || - std::is_same< Space , typename Future::Space >::value - , "Assigned Futures must have the same space" ); - - static_assert - ( std::is_same< value_type , void >::value || - std::is_same< value_type , typename Future::value_type >::value - , "Assigned Futures must have the same value_type" ); - - clear(); - m_task = rhs.m_task ; - rhs.m_task = 0 ; - return *this ; - } - - //---------------------------------------- + static constexpr task_base* _get_task_ptr(std::nullptr_t) { return nullptr; } + template KOKKOS_INLINE_FUNCTION - int is_ready() const noexcept - { return ( 0 == m_task ) || ( ((task_base*) task_base::LockTag) == m_task->m_wait ); } + static constexpr task_base* _get_task_ptr(future_type&& f) + { + return f.m_task; + } - KOKKOS_INLINE_FUNCTION - const typename Impl::TaskResult< ValueType >::reference_type - get() const - { - if ( 0 == m_task ) { - Kokkos::abort( "Kokkos:::Future::get ERROR: is_null()"); - } - return Impl::TaskResult< ValueType >::get( m_task ); + template< int TaskEnum , typename DepTaskType , typename FunctorType > + KOKKOS_FUNCTION + Kokkos::BasicFuture + _spawn_impl( + DepTaskType* arg_predecessor_task, + TaskPriority arg_priority, + typename task_base::function_type arg_function, + typename task_base::destroy_type arg_destroy, + FunctorType&& arg_functor + ) + { + using functor_future_type = future_type_for_functor::type>; + using task_type = Impl::Task; + + //---------------------------------------- + // Give single-thread back-ends an opportunity to clear + // queue of ready tasks before allocating a new task + + // TODO @tasking @optimization DSH re-enable this, maybe? + // specialization::iff_single_thread_recursive_execute(scheduler); + + //---------------------------------------- + + functor_future_type f ; + + // Allocate task from memory pool + + const size_t alloc_size = + m_queue->template spawn_allocation_size< FunctorType >(); + + void* task_storage = m_queue->allocate(alloc_size); + + if (task_storage) { + + // Placement new construction + // Reference count starts at two: + // +1 for the matching decrement when task is complete + // +1 for the future + f.m_task = new (task_storage) task_type( std::forward(arg_functor) ); + + f.m_task->m_apply = arg_function; + //f.m_task->m_destroy = arg_destroy; + f.m_task->m_queue = m_queue; + f.m_task->m_next = arg_predecessor_task; + f.m_task->m_ref_count = 2; + f.m_task->m_alloc_size = alloc_size; + f.m_task->m_task_type = TaskEnum; + f.m_task->m_priority = (int16_t)arg_priority; + + Kokkos::memory_fence(); + + // The dependence (if any) is processed immediately + // within the schedule function, as such the dependence's + // reference count does not need to be incremented for + // the assignment. + + m_queue->schedule_runnable( f.m_task ); + // This task may be updated or executed at any moment, + // even during the call to 'schedule'. } -}; -// Is a Future with the given execution space -template< typename , typename ExecSpace = void > -struct is_future : public std::false_type {}; - -template< typename Arg1 , typename Arg2 , typename ExecSpace > -struct is_future< Future , ExecSpace > - : public std::integral_constant - < bool , - ( std::is_same< ExecSpace , void >::value || - std::is_same< ExecSpace - , typename Future::execution_space >::value ) - > {}; - -} // namespace Kokkos - -//---------------------------------------------------------------------------- -//---------------------------------------------------------------------------- + return f; -namespace Kokkos { - -enum class TaskPriority : int { High = 0 - , Regular = 1 - , Low = 2 }; - -} // namespace Kokkos - -//---------------------------------------------------------------------------- -//---------------------------------------------------------------------------- - -namespace Kokkos { -namespace Impl { - -//---------------------------------------------------------------------------- - -template< int TaskEnum , typename DepFutureType > -struct TaskPolicyData -{ - using execution_space = typename DepFutureType::execution_space ; - using scheduler_type = TaskScheduler< execution_space > ; - - enum : int { m_task_type = TaskEnum }; - - scheduler_type const * m_scheduler ; - DepFutureType const m_dependence ; - int m_priority ; - - TaskPolicyData() = delete ; - TaskPolicyData( TaskPolicyData && ) = default ; - TaskPolicyData( TaskPolicyData const & ) = default ; - TaskPolicyData & operator = ( TaskPolicyData && ) = default ; - TaskPolicyData & operator = ( TaskPolicyData const & ) = default ; - - KOKKOS_INLINE_FUNCTION - TaskPolicyData( DepFutureType const & arg_future - , Kokkos::TaskPriority const & arg_priority ) - : m_scheduler( 0 ) - , m_dependence( arg_future ) - , m_priority( static_cast( arg_priority ) ) - {} - - KOKKOS_INLINE_FUNCTION - TaskPolicyData( scheduler_type const & arg_scheduler - , Kokkos::TaskPriority const & arg_priority ) - : m_scheduler( & arg_scheduler ) - , m_dependence() - , m_priority( static_cast( arg_priority ) ) - {} - - KOKKOS_INLINE_FUNCTION - TaskPolicyData( scheduler_type const & arg_scheduler - , DepFutureType const & arg_future - , Kokkos::TaskPriority const & arg_priority ) - : m_scheduler( & arg_scheduler ) - , m_dependence( arg_future ) - , m_priority( static_cast( arg_priority ) ) - {} -}; - -} // namespace Impl -} // namespace Kokkos - -//---------------------------------------------------------------------------- -//---------------------------------------------------------------------------- - -namespace Kokkos { - -template< typename ExecSpace > -class TaskScheduler -{ -private: - - using track_type = Kokkos::Impl::SharedAllocationTracker ; - using queue_type = Kokkos::Impl::TaskQueue< ExecSpace > ; - using task_base = Impl::TaskBase< void , void , void > ; - - track_type m_track ; - queue_type * m_queue ; - - //---------------------------------------- + } public: - using execution_space = ExecSpace ; - using memory_space = typename queue_type::memory_space ; - using memory_pool = typename queue_type::memory_pool ; - using member_type = - typename Kokkos::Impl::TaskQueueSpecialization< ExecSpace >::member_type ; KOKKOS_INLINE_FUNCTION - TaskScheduler() : m_track(), m_queue(0) {} + BasicTaskScheduler() : m_track(), m_queue(0) {} KOKKOS_INLINE_FUNCTION - TaskScheduler( TaskScheduler && rhs ) - : m_track( rhs.m_track ), m_queue( rhs.m_queue ) {} + BasicTaskScheduler( BasicTaskScheduler && rhs ) noexcept + : m_track(rhs.m_track), // probably should be a move, but this is deprecated code anyway + m_queue(std::move(rhs.m_queue)) + { } KOKKOS_INLINE_FUNCTION - TaskScheduler( TaskScheduler const & rhs ) - : m_track( rhs.m_track ), m_queue( rhs.m_queue ) {} + BasicTaskScheduler( BasicTaskScheduler const & rhs ) + : m_track(rhs.m_track), + m_queue(rhs.m_queue) + { } KOKKOS_INLINE_FUNCTION - TaskScheduler & operator = ( TaskScheduler && rhs ) - { m_track = rhs.m_track ; m_queue = rhs.m_queue ; return *this ; } + BasicTaskScheduler& operator=(BasicTaskScheduler&& rhs) noexcept + { + m_track = rhs.m_track; // probably should be a move, but this is deprecated code anyway + m_queue = std::move(rhs.m_queue); + return *this; + } KOKKOS_INLINE_FUNCTION - TaskScheduler & operator = ( TaskScheduler const & rhs ) - { m_track = rhs.m_track ; m_queue = rhs.m_queue ; return *this ; } - - TaskScheduler( memory_pool const & arg_memory_pool ) - : m_track() - , m_queue(0) + BasicTaskScheduler& operator=(BasicTaskScheduler const& rhs) + { + m_track = rhs.m_track; + m_queue = rhs.m_queue; + return *this; + } + + explicit BasicTaskScheduler(memory_pool const & arg_memory_pool) noexcept + : m_track(), m_queue(0) { typedef Kokkos::Impl::SharedAllocationRecord < memory_space , typename queue_type::Destroy > @@ -455,13 +265,13 @@ public: m_track.assign_allocated_record_to_uninitialized( record ); } - TaskScheduler( memory_space const & arg_memory_space + BasicTaskScheduler( memory_space const & arg_memory_space , size_t const mempool_capacity , unsigned const mempool_min_block_size // = 1u << 6 , unsigned const mempool_max_block_size // = 1u << 10 , unsigned const mempool_superblock_size // = 1u << 12 ) - : TaskScheduler( memory_pool( arg_memory_space + : BasicTaskScheduler( memory_pool( arg_memory_space , mempool_capacity , mempool_min_block_size , mempool_max_block_size @@ -470,6 +280,12 @@ public: //---------------------------------------- + KOKKOS_INLINE_FUNCTION + queue_type& queue() const noexcept { + KOKKOS_EXPECTS(m_queue != nullptr); + return *m_queue; + } + KOKKOS_INLINE_FUNCTION memory_pool * memory() const noexcept { return m_queue ? &( m_queue->m_memory ) : (memory_pool*) 0 ; } @@ -486,216 +302,173 @@ public: size_t when_all_allocation_size( int narg ) const { return m_queue->when_all_allocation_size( narg ); } + //---------------------------------------- - template< int TaskEnum , typename DepFutureType , typename FunctorType > + template KOKKOS_FUNCTION static - Kokkos::Future< typename FunctorType::value_type , execution_space > - spawn( Impl::TaskPolicyData const & arg_policy - , typename task_base::function_type arg_function - , FunctorType && arg_functor - ) - { - using value_type = typename FunctorType::value_type ; - using future_type = Future< value_type , execution_space > ; - using task_type = Impl::TaskBase< execution_space - , value_type - , FunctorType > ; - - queue_type * const queue = - arg_policy.m_scheduler ? arg_policy.m_scheduler->m_queue : ( - arg_policy.m_dependence.m_task - ? static_cast(arg_policy.m_dependence.m_task->m_queue) - : (queue_type*) 0 ); - - if ( 0 == queue ) { - Kokkos::abort("Kokkos spawn requires scheduler or non-null Future"); - } - - if ( arg_policy.m_dependence.m_task != 0 && - arg_policy.m_dependence.m_task->m_queue != queue ) { - Kokkos::abort("Kokkos spawn given incompatible scheduler and Future"); - } - - //---------------------------------------- - // Give single-thread back-ends an opportunity to clear - // queue of ready tasks before allocating a new task - - queue->iff_single_thread_recursive_execute(); - - //---------------------------------------- - - future_type f ; - - // Allocate task from memory pool - - const size_t alloc_size = - queue->template spawn_allocation_size< FunctorType >(); - - f.m_task = - reinterpret_cast< task_type * >(queue->allocate(alloc_size) ); - - if ( f.m_task ) { - - // Placement new construction - // Reference count starts at two: - // +1 for the matching decrement when task is complete - // +1 for the future - new ( f.m_task ) task_type( std::move(arg_functor) ); - - f.m_task->m_apply = arg_function ; - f.m_task->m_queue = queue ; - f.m_task->m_next = arg_policy.m_dependence.m_task ; - f.m_task->m_ref_count = 2 ; - f.m_task->m_alloc_size = alloc_size ; - f.m_task->m_task_type = arg_policy.m_task_type ; - f.m_task->m_priority = arg_policy.m_priority ; - - Kokkos::memory_fence(); - - // The dependence (if any) is processed immediately - // within the schedule function, as such the dependence's - // reference count does not need to be incremented for - // the assignment. - - queue->schedule_runnable( f.m_task ); - // This task may be updated or executed at any moment, - // even during the call to 'schedule'. - } - - return f ; - } - - template< typename FunctorType , typename A1 , typename A2 > + Kokkos::BasicFuture + spawn( + Impl::TaskPolicyWithScheduler&& arg_policy, + typename task_base::function_type arg_function, + typename task_base::destroy_type arg_destroy, + FunctorType&& arg_functor + ) + { + return std::move(arg_policy.scheduler()).template _spawn_impl( + _get_task_ptr(std::move(arg_policy.predecessor())), + arg_policy.priority(), + arg_function, + arg_destroy, + std::forward(arg_functor) + ); + } + + template + KOKKOS_FUNCTION + future_type_for_functor::type> + spawn( + Impl::TaskPolicyWithPredecessor&& arg_policy, + FunctorType&& arg_functor + ) + { + using task_type = runnable_task_type; + typename task_type::function_type const ptr = task_type::apply; + typename task_type::destroy_type const dtor = task_type::destroy; + + return _spawn_impl( + _get_task_ptr(std::move(arg_policy).predecessor()), + arg_policy.priority(), + ptr, dtor, + std::forward(arg_functor) + ); + } + + template KOKKOS_FUNCTION static void - respawn( FunctorType * arg_self - , Future const & arg_dependence - , TaskPriority const & arg_priority - ) - { - // Precondition: task is in Executing state + respawn( + FunctorType* arg_self, + BasicFuture const & arg_dependence, + TaskPriority const & arg_priority + ) { + // Precondition: task is in Executing state - using value_type = typename FunctorType::value_type ; - using task_type = Impl::TaskBase< execution_space - , value_type - , FunctorType > ; + using value_type = typename FunctorType::value_type ; + using task_type = Impl::Task; - task_type * const task = static_cast< task_type * >( arg_self ); + task_type * const task = static_cast< task_type * >( arg_self ); - task->m_priority = static_cast(arg_priority); + task->m_priority = static_cast(arg_priority); - task->add_dependence( arg_dependence.m_task ); + task->add_dependence( arg_dependence.m_task ); - // Postcondition: task is in Executing-Respawn state - } + // Postcondition: task is in Executing-Respawn state + } template< typename FunctorType > KOKKOS_FUNCTION static void - respawn( FunctorType * arg_self - , TaskScheduler const & - , TaskPriority const & arg_priority - ) - { - // Precondition: task is in Executing state + respawn( + FunctorType* arg_self, + BasicTaskScheduler const &, + TaskPriority const & arg_priority + ) + { + // Precondition: task is in Executing state - using value_type = typename FunctorType::value_type ; - using task_type = Impl::TaskBase< execution_space - , value_type - , FunctorType > ; + using value_type = typename FunctorType::value_type; + using task_type = Impl::Task; - task_type * const task = static_cast< task_type * >( arg_self ); + task_type * const task = static_cast< task_type * >( arg_self ); - task->m_priority = static_cast(arg_priority); + task->m_priority = static_cast(arg_priority); - task->add_dependence( (task_base*) 0 ); + task->add_dependence( (task_base*) 0 ); - // Postcondition: task is in Executing-Respawn state - } + // Postcondition: task is in Executing-Respawn state + } //---------------------------------------- /**\brief Return a future that is complete * when all input futures are complete. */ - template< typename A1 , typename A2 > - KOKKOS_FUNCTION static - Future< execution_space > - when_all( Future< A1 , A2 > const arg[] , int narg ) - { - using future_type = Future< execution_space > ; + template + KOKKOS_FUNCTION + BasicFuture< void, scheduler_type > + when_all(BasicFuture const arg[], int narg) + { - future_type f ; + future_type f ; - if ( narg ) { + if ( narg ) { - queue_type * queue = 0 ; + queue_type* q = m_queue; - for ( int i = 0 ; i < narg ; ++i ) { - task_base * const t = arg[i].m_task ; - if ( 0 != t ) { - // Increment reference count to track subsequent assignment. - Kokkos::atomic_increment( &(t->m_ref_count) ); - if ( queue == 0 ) { - queue = static_cast< queue_type * >( t->m_queue ); - } - else if ( queue != static_cast< queue_type * >( t->m_queue ) ) { - Kokkos::abort("Kokkos when_all Futures must be in the same scheduler" ); - } + //BasicTaskScheduler const* scheduler_ptr = nullptr; + + for ( int i = 0 ; i < narg ; ++i ) { + task_base * const t = arg[i].m_task ; + if ( nullptr != t ) { + // Increment reference count to track subsequent assignment. + Kokkos::atomic_increment( &(t->m_ref_count) ); + if(q != static_cast< queue_type const* >(t->m_queue)) { + Kokkos::abort("Kokkos when_all Futures must be in the same scheduler" ); } } + } - if ( queue != 0 ) { + if ( q != 0 ) { // this should probably handle the queue == 0 case, but this is deprecated code anyway - size_t const alloc_size = queue->when_all_allocation_size( narg ); + size_t const alloc_size = q->when_all_allocation_size( narg ); - f.m_task = - reinterpret_cast< task_base * >( queue->allocate( alloc_size ) ); + f.m_task = + reinterpret_cast< task_base * >( q->allocate( alloc_size ) ); + //f.m_scheduler = *scheduler_ptr; - if ( f.m_task ) { + if ( f.m_task ) { - // Reference count starts at two: - // +1 to match decrement when task completes - // +1 for the future + // Reference count starts at two: + // +1 to match decrement when task completes + // +1 for the future - new( f.m_task ) task_base(); + new( f.m_task ) task_base(); - f.m_task->m_queue = queue ; - f.m_task->m_ref_count = 2 ; - f.m_task->m_alloc_size = alloc_size ; - f.m_task->m_dep_count = narg ; - f.m_task->m_task_type = task_base::Aggregate ; + f.m_task->m_queue = q; + f.m_task->m_ref_count = 2 ; + f.m_task->m_alloc_size = static_cast(alloc_size); + f.m_task->m_dep_count = narg ; + f.m_task->m_task_type = task_base::Aggregate ; - // Assign dependences, reference counts were already incremented + // Assign dependences, reference counts were already incremented - task_base * volatile * const dep = - f.m_task->aggregate_dependences(); + task_base * volatile * const dep = + f.m_task->aggregate_dependences(); - for ( int i = 0 ; i < narg ; ++i ) { dep[i] = arg[i].m_task ; } + for ( int i = 0 ; i < narg ; ++i ) { dep[i] = arg[i].m_task ; } - Kokkos::memory_fence(); + Kokkos::memory_fence(); - queue->schedule_aggregate( f.m_task ); - // this when_all may be processed at any moment - } + q->schedule_aggregate( f.m_task ); + // this when_all may be processed at any moment } } - - return f ; } + return f ; + } + template < class F > KOKKOS_FUNCTION - Future< execution_space > + BasicFuture< void, scheduler_type > when_all( int narg , F const func ) { using input_type = decltype( func(0) ); - using future_type = Future< execution_space > ; static_assert( is_future< input_type >::value , "Functor must return a Kokkos::Future" ); - future_type f ; + future_type f ; if ( 0 == narg ) return f ; @@ -711,12 +484,16 @@ public: // +1 for the future new( f.m_task ) task_base(); + //f.m_scheduler = *this; - f.m_task->m_queue = m_queue ; - f.m_task->m_ref_count = 2 ; - f.m_task->m_alloc_size = alloc_size ; - f.m_task->m_dep_count = narg ; - f.m_task->m_task_type = task_base::Aggregate ; + //f.m_task->m_scheduler = &f.m_scheduler; + f.m_task->m_queue = m_queue; + f.m_task->m_ref_count = 2 ; + f.m_task->m_alloc_size = static_cast(alloc_size); + f.m_task->m_dep_count = narg ; + f.m_task->m_task_type = task_base::Aggregate ; + //f.m_task->m_apply = nullptr; + //f.m_task->m_destroy = nullptr; // Assign dependences, reference counts were already incremented @@ -727,9 +504,10 @@ public: const input_type arg_f = func(i); if ( 0 != arg_f.m_task ) { - if ( m_queue != static_cast< queue_type * >( arg_f.m_task->m_queue ) ) { - Kokkos::abort("Kokkos when_all Futures must be in the same scheduler" ); - } + // Not scheduled, so task scheduler is not yet set + //if ( m_queue != static_cast< BasicTaskScheduler const * >( arg_f.m_task->m_scheduler )->m_queue ) { + // Kokkos::abort("Kokkos when_all Futures must be in the same scheduler" ); + //} // Increment reference count to track subsequent assignment. Kokkos::atomic_increment( &(arg_f.m_task->m_ref_count) ); dep[i] = arg_f.m_task ; @@ -764,9 +542,9 @@ public: //---------------------------------------- - template< typename S > + template friend - void Kokkos::wait( Kokkos::TaskScheduler< S > const & ); + void wait(Kokkos::BasicTaskScheduler const&); }; @@ -780,84 +558,122 @@ namespace Kokkos { //---------------------------------------------------------------------------- // Construct a TaskTeam execution policy -template< typename T > -Kokkos::Impl::TaskPolicyData - < Kokkos::Impl::TaskBase::TaskTeam - , typename std::conditional< Kokkos::is_future< T >::value , T , - typename Kokkos::Future< typename T::execution_space > >::type - > +template +Impl::TaskPolicyWithPredecessor< + Impl::TaskType::TaskTeam, + Kokkos::BasicFuture +> KOKKOS_INLINE_FUNCTION -TaskTeam( T const & arg - , TaskPriority const & arg_priority = TaskPriority::Regular - ) +TaskTeam( + Kokkos::BasicFuture arg_future, + TaskPriority arg_priority = TaskPriority::Regular +) { - static_assert( Kokkos::is_future::value || - Kokkos::is_scheduler::value - , "Kokkos TaskTeam argument must be Future or TaskScheduler" ); - - return - Kokkos::Impl::TaskPolicyData - < Kokkos::Impl::TaskBase::TaskTeam - , typename std::conditional< Kokkos::is_future< T >::value , T , - typename Kokkos::Future< typename T::execution_space > >::type - >( arg , arg_priority ); + return { std::move(arg_future), arg_priority }; } -template< typename E , typename F > -Kokkos::Impl:: - TaskPolicyData< Kokkos::Impl::TaskBase::TaskTeam , F > +template +Impl::TaskPolicyWithScheduler< + Impl::TaskType::TaskTeam, Scheduler +> KOKKOS_INLINE_FUNCTION -TaskTeam( TaskScheduler const & arg_scheduler - , F const & arg_future - , typename std::enable_if< Kokkos::is_future::value , - TaskPriority >::type const & arg_priority = TaskPriority::Regular - ) +TaskTeam( + Scheduler arg_scheduler, + typename std::enable_if< + Kokkos::is_scheduler::value, + TaskPriority + >::type arg_priority = TaskPriority::Regular +) { - return - Kokkos::Impl::TaskPolicyData - < Kokkos::Impl::TaskBase::TaskTeam , F > - ( arg_scheduler , arg_future , arg_priority ); + return { std::move(arg_scheduler), arg_priority }; +} + +template< + class Scheduler, + class PredecessorFuture +> +Impl::TaskPolicyWithScheduler< + Kokkos::Impl::TaskType::TaskTeam, + Scheduler, + PredecessorFuture +> +KOKKOS_INLINE_FUNCTION +TaskTeam( + Scheduler arg_scheduler, + PredecessorFuture arg_future, + typename std::enable_if< + Kokkos::is_scheduler::value + && Kokkos::is_future::value, + TaskPriority + >::type arg_priority = TaskPriority::Regular +) +{ + static_assert( + std::is_same::value, + "Can't create a task policy from a scheduler and a future from a different scheduler" + ); + + return { std::move(arg_scheduler), std::move(arg_future), arg_priority }; } // Construct a TaskSingle execution policy -template< typename T > -Kokkos::Impl::TaskPolicyData - < Kokkos::Impl::TaskBase::TaskSingle - , typename std::conditional< Kokkos::is_future< T >::value , T , - typename Kokkos::Future< typename T::execution_space > >::type - > +template +Impl::TaskPolicyWithPredecessor< + Impl::TaskType::TaskSingle, + Kokkos::BasicFuture +> KOKKOS_INLINE_FUNCTION -TaskSingle( T const & arg - , TaskPriority const & arg_priority = TaskPriority::Regular - ) +TaskSingle( + Kokkos::BasicFuture arg_future, + TaskPriority arg_priority = TaskPriority::Regular +) { - static_assert( Kokkos::is_future::value || - Kokkos::is_scheduler::value - , "Kokkos TaskSingle argument must be Future or TaskScheduler" ); - - return - Kokkos::Impl::TaskPolicyData - < Kokkos::Impl::TaskBase::TaskSingle - , typename std::conditional< Kokkos::is_future< T >::value , T , - typename Kokkos::Future< typename T::execution_space > >::type - >( arg , arg_priority ); + return { std::move(arg_future), arg_priority }; } -template< typename E , typename F > -Kokkos::Impl:: - TaskPolicyData< Kokkos::Impl::TaskBase::TaskSingle , F > +template +Impl::TaskPolicyWithScheduler< + Impl::TaskType::TaskSingle, Scheduler +> KOKKOS_INLINE_FUNCTION -TaskSingle( TaskScheduler const & arg_scheduler - , F const & arg_future - , typename std::enable_if< Kokkos::is_future::value , - TaskPriority >::type const & arg_priority = TaskPriority::Regular - ) +TaskSingle( + Scheduler arg_scheduler, + typename std::enable_if< + Kokkos::is_scheduler::value, + TaskPriority + >::type arg_priority = TaskPriority::Regular +) { - return - Kokkos::Impl::TaskPolicyData - < Kokkos::Impl::TaskBase::TaskSingle , F > - ( arg_scheduler , arg_future , arg_priority ); + return { std::move(arg_scheduler), arg_priority }; +} + +template< + class Scheduler, + class PredecessorFuture +> +Impl::TaskPolicyWithScheduler< + Kokkos::Impl::TaskType::TaskSingle, + Scheduler, + PredecessorFuture +> +KOKKOS_INLINE_FUNCTION +TaskSingle( + Scheduler arg_scheduler, + PredecessorFuture arg_future, + typename std::enable_if< + Kokkos::is_scheduler::value + && Kokkos::is_future::value, + TaskPriority + >::type arg_priority = TaskPriority::Regular +) +{ + static_assert( + std::is_same::value, + "Can't create a task policy from a scheduler and a future from a different scheduler" + ); + + return { std::move(arg_scheduler), std::move(arg_future), arg_priority }; } //---------------------------------------------------------------------------- @@ -868,34 +684,31 @@ TaskSingle( TaskScheduler const & arg_scheduler * 2) With scheduler or dependence * 3) High, Normal, or Low priority */ -template< int TaskEnum - , typename DepFutureType - , typename FunctorType > -Future< typename FunctorType::value_type - , typename DepFutureType::execution_space > -host_spawn( Impl::TaskPolicyData const & arg_policy - , FunctorType && arg_functor - ) -{ - using exec_space = typename DepFutureType::execution_space ; - using scheduler = TaskScheduler< exec_space > ; - - typedef Impl::TaskBase< exec_space - , typename FunctorType::value_type - , FunctorType - > task_type ; - - static_assert( TaskEnum == task_type::TaskTeam || - TaskEnum == task_type::TaskSingle - , "Kokkos host_spawn requires TaskTeam or TaskSingle" ); +template +typename Scheduler::template future_type_for_functor::type> +host_spawn( + Impl::TaskPolicyWithScheduler arg_policy, + FunctorType&& arg_functor +) { + using scheduler_type = Scheduler; + using task_type = + typename scheduler_type::template runnable_task_type; + + static_assert( + TaskEnum == Impl::TaskType::TaskTeam || TaskEnum == Impl::TaskType::TaskSingle, + "Kokkos host_spawn requires TaskTeam or TaskSingle" + ); // May be spawning a Cuda task, must use the specialization // to query on-device function pointer. - typename task_type::function_type const ptr = - Kokkos::Impl::TaskQueueSpecialization< exec_space >:: - template get_function_pointer< task_type >(); - - return scheduler::spawn( arg_policy , ptr , std::move(arg_functor) ); + typename task_type::function_type ptr; + typename task_type::destroy_type dtor; + Kokkos::Impl::TaskQueueSpecialization< scheduler_type >:: + template get_function_pointer< task_type >(ptr, dtor); + + return scheduler_type::spawn( + std::move(arg_policy), ptr, dtor, std::forward(arg_functor) + ); } /**\brief A task spawns a task with options @@ -904,39 +717,38 @@ host_spawn( Impl::TaskPolicyData const & arg_policy * 2) With scheduler or dependence * 3) High, Normal, or Low priority */ -template< int TaskEnum - , typename DepFutureType - , typename FunctorType > -Future< typename FunctorType::value_type - , typename DepFutureType::execution_space > +template +typename Scheduler::template future_type_for_functor::type> KOKKOS_INLINE_FUNCTION -task_spawn( Impl::TaskPolicyData const & arg_policy - , FunctorType && arg_functor - ) +task_spawn( + Impl::TaskPolicyWithScheduler arg_policy, + FunctorType&& arg_functor +) { - using exec_space = typename DepFutureType::execution_space ; - using scheduler = TaskScheduler< exec_space > ; + using scheduler_type = Scheduler; - typedef Impl::TaskBase< exec_space - , typename FunctorType::value_type - , FunctorType - > task_type ; + using task_type = + typename scheduler_type::template runnable_task_type; -#if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST ) && \ - defined( KOKKOS_ENABLE_CUDA ) + #if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST ) && \ + defined( KOKKOS_ENABLE_CUDA ) - static_assert( ! std::is_same< Kokkos::Cuda , exec_space >::value - , "Error calling Kokkos::task_spawn for Cuda space within Host code" ); + static_assert( ! std::is_same< Kokkos::Cuda , typename Scheduler::execution_space >::value + , "Error calling Kokkos::task_spawn for Cuda space within Host code" ); -#endif + #endif - static_assert( TaskEnum == task_type::TaskTeam || - TaskEnum == task_type::TaskSingle - , "Kokkos host_spawn requires TaskTeam or TaskSingle" ); + static_assert( + TaskEnum == Impl::TaskType::TaskTeam || TaskEnum == Impl::TaskType::TaskSingle, + "Kokkos task_spawn requires TaskTeam or TaskSingle" + ); typename task_type::function_type const ptr = task_type::apply ; + typename task_type::destroy_type const dtor = task_type::destroy ; - return scheduler::spawn( arg_policy , ptr , std::move(arg_functor) ); + return scheduler_type::spawn(std::move(arg_policy), ptr, dtor, + std::forward(arg_functor) + ); } /**\brief A task respawns itself with options @@ -956,36 +768,42 @@ respawn( FunctorType * arg_self Kokkos::is_scheduler::value , "Kokkos respawn argument must be Future or TaskScheduler" ); - TaskScheduler< typename T::execution_space >:: - respawn( arg_self , arg , arg_priority ); + T::scheduler_type::respawn( + arg_self , arg , arg_priority + ); } //---------------------------------------------------------------------------- -template< typename A1 , typename A2 > -KOKKOS_INLINE_FUNCTION -Future< typename Future< A1 , A2 >::execution_space > -when_all( Future< A1 , A2 > const arg[] - , int narg - ) -{ - return TaskScheduler< typename Future::execution_space >:: - when_all( arg , narg ); -} +//template +//KOKKOS_INLINE_FUNCTION +//BasicFuture +//when_all(BasicFuture const arg[], int narg) +//{ +// return BasicFuture::scheduler_type::when_all(arg, narg); +//} //---------------------------------------------------------------------------- // Wait for all runnable tasks to complete -template< typename ExecSpace > +template inline -void wait( TaskScheduler< ExecSpace > const & scheduler ) -{ scheduler.m_queue->execute(); } +void wait(BasicTaskScheduler const& scheduler) +{ + using scheduler_type = BasicTaskScheduler; + scheduler_type::specialization::execute(scheduler); + //scheduler.m_queue->execute(); +} } // namespace Kokkos //---------------------------------------------------------------------------- //---------------------------------------------------------------------------- +//////////////////////////////////////////////////////////////////////////////// +// END OLD CODE +//////////////////////////////////////////////////////////////////////////////// + #endif /* #if defined( KOKKOS_ENABLE_TASKDAG ) */ #endif /* #ifndef KOKKOS_TASKSCHEDULER_HPP */ diff --git a/lib/kokkos/core/src/Kokkos_TaskScheduler_fwd.hpp b/lib/kokkos/core/src/Kokkos_TaskScheduler_fwd.hpp new file mode 100644 index 0000000000000000000000000000000000000000..79d502c729793569bc4261f03db1378217f10429 --- /dev/null +++ b/lib/kokkos/core/src/Kokkos_TaskScheduler_fwd.hpp @@ -0,0 +1,249 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#ifndef KOKKOS_TASKSCHEDULER_FWD_HPP +#define KOKKOS_TASKSCHEDULER_FWD_HPP + +//---------------------------------------------------------------------------- + +#include +#if defined( KOKKOS_ENABLE_TASKDAG ) + +#include +//---------------------------------------------------------------------------- + +namespace Kokkos { + +// Forward declarations used in Impl::TaskQueue + +template +class BasicFuture; + +template +class SimpleTaskScheduler; + +template +class BasicTaskScheduler; + +template< typename Space > +struct is_scheduler : public std::false_type {}; + +template +struct is_scheduler> : public std::true_type {}; + +template +struct is_scheduler> : public std::true_type {}; + +enum class TaskPriority : int { + High = 0, + Regular = 1, + Low = 2 +}; + +} // namespace Kokkos + +//---------------------------------------------------------------------------- + +namespace Kokkos { + +template +class MemoryPool; + +namespace Impl { + +template +class TaskNode; + +class TaskBase; + +/*\brief Implementation data for task data management, access, and execution. + * (Deprecated) + * CRTP Inheritance structure to allow static_cast from the + * task root type and a task's FunctorType. + * + * TaskBase< Space , ResultType , FunctorType > + * : TaskBase< Space , ResultType , void > + * , FunctorType + * { ... }; + * + * TaskBase< Space , ResultType , void > + * : TaskBase< Space , void , void > + * { ... }; + */ +template< typename Space , typename ResultType , typename FunctorType > +class Task; + +class TaskQueueBase; + +template< typename Space, typename MemorySpace> +class TaskQueue; + +template< typename ExecSpace, typename MemorySpace> +class TaskQueueMultiple; + +template< + typename ExecSpace, typename MemSpace, typename TaskQueueTraits, + class MemoryPool = Kokkos::MemoryPool> +> +class SingleTaskQueue; + +template< typename ExecSpace, typename MemSpace, typename TaskQueueTraits, class MemoryPool> +class MultipleTaskQueue; + +struct TaskQueueTraitsLockBased; + +template +struct TaskQueueTraitsChaseLev; + +template< typename ResultType > +struct TaskResult; + +struct TaskSchedulerBase; + +template +struct default_tasking_memory_space_for_execution_space +{ + using type = typename ExecSpace::memory_space; +}; + +#if defined( KOKKOS_ENABLE_CUDA ) +template <> +struct default_tasking_memory_space_for_execution_space +{ + using type = Kokkos::CudaUVMSpace; +}; +#endif + +template +using default_tasking_memory_space_for_execution_space_t = + typename default_tasking_memory_space_for_execution_space::type; + +} // namespace Impl +} // namespace Kokkos + +//---------------------------------------------------------------------------- + +namespace Kokkos { + +template< typename Space > +using DeprecatedTaskScheduler = BasicTaskScheduler< + Space, + Impl::TaskQueue> +>; + +template< typename Space > +using DeprecatedTaskSchedulerMultiple = BasicTaskScheduler< + Space, + Impl::TaskQueueMultiple> +>; + +template< typename Space > +using TaskScheduler = SimpleTaskScheduler< + Space, + Impl::SingleTaskQueue< + Space, + Impl::default_tasking_memory_space_for_execution_space_t, + Impl::TaskQueueTraitsLockBased + > +>; + +template< typename Space > +using TaskSchedulerMultiple = SimpleTaskScheduler< + Space, + Impl::MultipleTaskQueue< + Space, + Impl::default_tasking_memory_space_for_execution_space_t, + Impl::TaskQueueTraitsLockBased, + Kokkos::MemoryPool< + Kokkos::Device< + Space, + Impl::default_tasking_memory_space_for_execution_space_t + > + > + > +>; + +template< typename Space > +using ChaseLevTaskScheduler = SimpleTaskScheduler< + Space, + Impl::MultipleTaskQueue< + Space, + Impl::default_tasking_memory_space_for_execution_space_t, + Impl::TaskQueueTraitsChaseLev<>, + Kokkos::MemoryPool< + Kokkos::Device< + Space, + Impl::default_tasking_memory_space_for_execution_space_t + > + > + > +>; + +template +void wait(BasicTaskScheduler const&); + +namespace Impl { + +struct TaskSchedulerBase { }; + +class TaskQueueBase { }; + +template +class TaskQueueSpecializationConstrained { }; + +template +struct TaskQueueSpecialization : TaskQueueSpecializationConstrained { }; + +template +struct TaskPolicyData; + + +} // end namespace Impl + +} // namespace Kokkos + +//---------------------------------------------------------------------------- + +#endif /* #if defined( KOKKOS_ENABLE_TASKDAG ) */ +#endif /* #ifndef KOKKOS_TASKSCHEDULER_FWD_HPP */ + diff --git a/lib/kokkos/core/src/Kokkos_Threads.hpp b/lib/kokkos/core/src/Kokkos_Threads.hpp index d5e684e4ea26a91d05d2e73e7791596423a48ab9..03dab1acafe1215f0d3c963086d0d95f2e56e5e9 100644 --- a/lib/kokkos/core/src/Kokkos_Threads.hpp +++ b/lib/kokkos/core/src/Kokkos_Threads.hpp @@ -105,7 +105,13 @@ public: /// return asynchronously, before the functor completes. This /// method does not return until all dispatched functors on this /// device have completed. + static void impl_static_fence(); + + #ifdef KOKKOS_ENABLE_DEPRECATED_CODE static void fence(); + #else + void fence() const; + #endif /** \brief Return the maximum amount of concurrency. */ static int concurrency(); diff --git a/lib/kokkos/core/src/Kokkos_View.hpp b/lib/kokkos/core/src/Kokkos_View.hpp index 754a0ab8c0b3e6985cf8617d5b287e6c16711bfa..3fe8e6f06731f51520dc6b0eb5bdd0d2c28afd70 100644 --- a/lib/kokkos/core/src/Kokkos_View.hpp +++ b/lib/kokkos/core/src/Kokkos_View.hpp @@ -74,7 +74,11 @@ template< class DataType , class ArrayLayout struct ViewDataAnalysis ; template< class , class ... > -class ViewMapping { public: enum { is_assignable = false }; }; +class ViewMapping { + public: + enum { is_assignable_data_type = false }; + enum { is_assignable = false }; +}; @@ -97,6 +101,7 @@ std::size_t count_valid_integers(const IntType i0, } +#ifndef KOKKOS_ENABLE_DEPRECATED_CODE KOKKOS_INLINE_FUNCTION void runtime_check_rank_device(const size_t dyn_rank, const bool is_void_spec, @@ -109,8 +114,6 @@ void runtime_check_rank_device(const size_t dyn_rank, const size_t i6, const size_t i7 ){ -#ifndef KOKKOS_ENABLE_DEPRECATED_CODE - if ( is_void_spec ) { const size_t num_passed_args = count_valid_integers(i0, i1, i2, i3, i4, i5, i6, i7); @@ -121,10 +124,25 @@ void runtime_check_rank_device(const size_t dyn_rank, } } -#endif } +#else +KOKKOS_INLINE_FUNCTION +void runtime_check_rank_device(const size_t , + const bool , + const size_t , + const size_t , + const size_t , + const size_t , + const size_t , + const size_t , + const size_t , + const size_t ){ + +} +#endif #ifdef KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST +#ifndef KOKKOS_ENABLE_DEPRECATED_CODE KOKKOS_INLINE_FUNCTION void runtime_check_rank_host(const size_t dyn_rank, const bool is_void_spec, @@ -137,7 +155,6 @@ void runtime_check_rank_host(const size_t dyn_rank, const size_t i6, const size_t i7, const std::string & label ){ -#ifndef KOKKOS_ENABLE_DEPRECATED_CODE if ( is_void_spec ) { const size_t num_passed_args = count_valid_integers(i0, i1, i2, i3, @@ -150,8 +167,20 @@ void runtime_check_rank_host(const size_t dyn_rank, Kokkos::abort(message.c_str()) ; } } -#endif } +#else +KOKKOS_INLINE_FUNCTION +void runtime_check_rank_host(const size_t , + const bool , + const size_t , + const size_t , + const size_t , + const size_t , + const size_t , + const size_t , + const size_t , + const size_t , const std::string &){} +#endif #endif } /* namespace Impl */ @@ -362,8 +391,8 @@ public: typedef typename MemorySpace::size_type size_type ; enum { is_hostspace = std::is_same< MemorySpace , HostSpace >::value }; - enum { is_managed = MemoryTraits::Unmanaged == 0 }; - enum { is_random_access = MemoryTraits::RandomAccess == 1 }; + enum { is_managed = MemoryTraits::is_unmanaged == 0 }; + enum { is_random_access = MemoryTraits::is_random_access == 1 }; //------------------------------------ }; @@ -1965,7 +1994,10 @@ public: template< class RT , class ... RP > KOKKOS_INLINE_FUNCTION - View( const View & rhs ) + View( const View & rhs, + typename std::enable_if::traits , typename traits::specialize >::is_assignable_data_type>::type* = 0 + ) : m_track( rhs.m_track , traits::is_managed ) , m_map() { @@ -1977,7 +2009,9 @@ public: template< class RT , class ... RP > KOKKOS_INLINE_FUNCTION - View & operator = ( const View & rhs ) + typename std::enable_if::traits , typename traits::specialize >::is_assignable_data_type, + View>::type & operator = ( const View & rhs ) { typedef typename View::traits SrcTraits ; typedef Kokkos::Impl::ViewMapping< traits , SrcTraits , typename traits::specialize > Mapping ; @@ -1994,7 +2028,7 @@ public: template< class RT , class ... RP , class Arg0 , class ... Args > KOKKOS_INLINE_FUNCTION View( const View< RT , RP... > & src_view - , const Arg0 & arg0 , Args ... args ) + , const Arg0 arg0 , Args ... args ) : m_track( src_view.m_track , traits::is_managed ) , m_map() { @@ -2077,7 +2111,7 @@ public: } // Copy the input allocation properties with possibly defaulted properties - alloc_prop prop( arg_prop ); + alloc_prop prop_copy( arg_prop ); //------------------------------------------------------------ #if defined( KOKKOS_ENABLE_CUDA ) @@ -2087,18 +2121,18 @@ public: // Fence using the trait's executon space (which will be Kokkos::Cuda) // to avoid incomplete type errors from usng Kokkos::Cuda directly. if ( std::is_same< Kokkos::CudaUVMSpace , typename traits::device_type::memory_space >::value ) { - traits::device_type::memory_space::execution_space::fence(); + typename traits::device_type::memory_space::execution_space().fence(); } #endif //------------------------------------------------------------ Kokkos::Impl::SharedAllocationRecord<> * - record = m_map.allocate_shared( prop , arg_layout ); + record = m_map.allocate_shared( prop_copy , arg_layout ); //------------------------------------------------------------ #if defined( KOKKOS_ENABLE_CUDA ) if ( std::is_same< Kokkos::CudaUVMSpace , typename traits::device_type::memory_space >::value ) { - traits::device_type::memory_space::execution_space::fence(); + typename traits::device_type::memory_space::execution_space().fence(); } #endif //------------------------------------------------------------ diff --git a/lib/kokkos/core/src/Kokkos_WorkGraphPolicy.hpp b/lib/kokkos/core/src/Kokkos_WorkGraphPolicy.hpp index 33a0579df55ac274190115fa518608eb8f47070a..dd5e29a400b52dbf432fefec3115f76ab1d67b11 100644 --- a/lib/kokkos/core/src/Kokkos_WorkGraphPolicy.hpp +++ b/lib/kokkos/core/src/Kokkos_WorkGraphPolicy.hpp @@ -55,7 +55,7 @@ class WorkGraphExec; namespace Kokkos { template< class ... Properties > -class WorkGraphPolicy +class WorkGraphPolicy: public Kokkos::Impl::PolicyTraits { public: @@ -64,7 +64,6 @@ public: using traits = Kokkos::Impl::PolicyTraits; using index_type = typename traits::index_type; using member_type = index_type; - using work_tag = typename traits::work_tag; using execution_space = typename traits::execution_space; using memory_space = typename execution_space::memory_space; using graph_type = Kokkos::Crs; @@ -217,7 +216,7 @@ public: using closure_type = Kokkos::Impl::ParallelFor; const closure_type closure(*this, policy_type(0, m_queue.size())); closure.execute(); - execution_space::fence(); + execution_space().fence(); } { // execute-after counts @@ -225,7 +224,7 @@ public: using closure_type = Kokkos::Impl::ParallelFor; const closure_type closure(*this,policy_type(0,m_graph.entries.size())); closure.execute(); - execution_space::fence(); + execution_space().fence(); } { // Scheduling ready tasks @@ -233,7 +232,7 @@ public: using closure_type = Kokkos::Impl::ParallelFor; const closure_type closure(*this,policy_type(0,m_graph.numRows())); closure.execute(); - execution_space::fence(); + execution_space().fence(); } } }; @@ -256,4 +255,8 @@ public: #include "Threads/Kokkos_Threads_WorkGraphPolicy.hpp" #endif +#ifdef KOKKOS_ENABLE_HPX +#include "HPX/Kokkos_HPX_WorkGraphPolicy.hpp" +#endif + #endif /* #define KOKKOS_WORKGRAPHPOLICY_HPP */ diff --git a/lib/kokkos/core/src/Makefile b/lib/kokkos/core/src/Makefile index c2dbddf45e98877756c0a86224d85d857ea06538..ae8dc17510d7c35154732221454c95dc399b92b5 100644 --- a/lib/kokkos/core/src/Makefile +++ b/lib/kokkos/core/src/Makefile @@ -40,6 +40,10 @@ ifeq ($(KOKKOS_INTERNAL_USE_OPENMP), 1) CONDITIONAL_COPIES += copy-openmp endif +ifeq ($(KOKKOS_INTERNAL_USE_HPX), 1) + CONDITIONAL_COPIES += copy-hpx +endif + ifeq ($(KOKKOS_INTERNAL_USE_ROCM), 1) CONDITIONAL_COPIES += copy-rocm endif @@ -91,6 +95,10 @@ copy-openmp: mkdir mkdir -p $(PREFIX)/include/OpenMP $(CP) $(COPY_FLAG) $(KOKKOS_HEADERS_OPENMP) $(PREFIX)/include/OpenMP +copy-hpx: mkdir + mkdir -p $(PREFIX)/include/HPX + $(CP) $(COPY_FLAG) $(KOKKOS_HEADERS_HPX) $(PREFIX)/include/HPX + copy-rocm: mkdir mkdir -p $(PREFIX)/include/ROCm $(CP) $(COPY_FLAG) $(KOKKOS_HEADERS_ROCM) $(PREFIX)/include/ROCm diff --git a/lib/kokkos/core/src/Makefile.generate_build_files b/lib/kokkos/core/src/Makefile.generate_build_files index cc856ee9a328ae1318d225739ee6c5609e03cfe9..651b9d5fe9df2f3a5217f8864bd691b500ec9bdf 100644 --- a/lib/kokkos/core/src/Makefile.generate_build_files +++ b/lib/kokkos/core/src/Makefile.generate_build_files @@ -84,6 +84,7 @@ generate_build_settings: $(KOKKOS_CONFIG_HEADER) $(KOKKOS_PKGCONFIG) @$(call kokkos_append_var,KOKKOS_HEADERS_IMPL,'STRING "Kokkos headers impl list"') @$(call kokkos_append_var,KOKKOS_HEADERS_CUDA,'STRING "Kokkos headers Cuda list"') @$(call kokkos_append_var,KOKKOS_HEADERS_OPENMP,'STRING "Kokkos headers OpenMP list"') + @$(call kokkos_append_var,KOKKOS_HEADERS_HPX,'STRING "Kokkos headers HPX list"') @$(call kokkos_append_var,KOKKOS_HEADERS_ROCM,'STRING "Kokkos headers ROCm list"') @$(call kokkos_append_var,KOKKOS_HEADERS_THREADS,'STRING "Kokkos headers Threads list"') @$(call kokkos_append_var,KOKKOS_HEADERS_QTHREADS,'STRING "Kokkos headers QThreads list"') @@ -103,11 +104,13 @@ generate_build_settings: $(KOKKOS_CONFIG_HEADER) $(KOKKOS_PKGCONFIG) @$(call kokkos_append_string,"#Internal settings which need to propagated for Kokkos examples") @$(call kokkos_append_var,KOKKOS_INTERNAL_USE_CUDA,'STRING ""') @$(call kokkos_append_var,KOKKOS_INTERNAL_USE_OPENMP,'STRING ""') + @$(call kokkos_append_var,KOKKOS_INTERNAL_USE_HPX,'STRING ""') @$(call kokkos_append_var,KOKKOS_INTERNAL_USE_PTHREADS,'STRING ""') @$(call kokkos_append_var,KOKKOS_INTERNAL_USE_SERIAL,'STRING ""') @$(call kokkos_append_var,KOKKOS_INTERNAL_USE_ROCM,'STRING ""') + @$(call kokkos_append_var,KOKKOS_INTERNAL_USE_HPX,'STRING ""') @$(call kokkos_append_var,KOKKOS_INTERNAL_USE_QTHREADS,'STRING ""') # Not in original cmake gen - @$(call kokkos_append_cmakefile "mark_as_advanced(KOKKOS_HEADERS KOKKOS_SRC KOKKOS_INTERNAL_USE_CUDA KOKKOS_INTERNAL_USE_OPENMP KOKKOS_INTERNAL_USE_PTHREADS KOKKOS_INTERNAL_USE_SERIAL)") + @$(call kokkos_append_cmakefile "mark_as_advanced(KOKKOS_HEADERS KOKKOS_SRC KOKKOS_INTERNAL_USE_CUDA KOKKOS_INTERNAL_USE_OPENMP KOKKOS_INTERNAL_USE_HPX KOKKOS_INTERNAL_USE_PTHREADS KOKKOS_INTERNAL_USE_SERIAL)") @$(call kokkos_append_makefile,"") @$(call kokkos_append_makefile,"#Fake kokkos-clean target") @$(call kokkos_append_makefile,"kokkos-clean:") diff --git a/lib/kokkos/core/src/Makefile.generate_header_lists b/lib/kokkos/core/src/Makefile.generate_header_lists index cd308bf8f4a88328601105d08cbc37afed54deb9..afbefb380620cb0ebd525c46392c1a67ecdb69be 100644 --- a/lib/kokkos/core/src/Makefile.generate_header_lists +++ b/lib/kokkos/core/src/Makefile.generate_header_lists @@ -22,6 +22,10 @@ ifeq ($(KOKKOS_INTERNAL_USE_OPENMP), 1) KOKKOS_HEADERS_OPENMP += $(wildcard $(KOKKOS_PATH)/core/src/OpenMP/*.hpp) endif +ifeq ($(KOKKOS_INTERNAL_USE_HPX), 1) + KOKKOS_HEADERS_HPX += $(wildcard $(KOKKOS_PATH)/core/src/HPX/*.hpp) +endif + ifeq ($(KOKKOS_INTERNAL_USE_ROCM), 1) KOKKOS_HEADERS_ROCM += $(wildcard $(KOKKOS_PATH)/core/src/ROCm/*.hpp) endif diff --git a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Exec.cpp b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Exec.cpp index e57b61d7cbf0aacc7db7fe29367051939157bc07..1946c107417e92bb3855a0681041761be44e394d 100644 --- a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Exec.cpp +++ b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Exec.cpp @@ -472,6 +472,10 @@ int OpenMP::concurrency() { return Impl::g_openmp_hardware_max_threads; } +#ifndef KOKKOS_ENABLE_DEPRECATED_CODE +void OpenMP::fence() const {} +#endif + #ifdef KOKKOS_ENABLE_DEPRECATED_CODE void OpenMP::initialize( int thread_count , int, int ) diff --git a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Exec.hpp b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Exec.hpp index 43fa7888cf7bd67f348a8b3db20aeb7df24a4dbf..5178199ac2f7f4aa59c18fe06c79c814bd581c61 100644 --- a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Exec.hpp +++ b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Exec.hpp @@ -184,8 +184,13 @@ int OpenMP::impl_thread_pool_rank() noexcept #endif } +inline +void OpenMP::impl_static_fence( OpenMP const& instance ) noexcept {} + +#ifdef KOKKOS_ENABLE_DEPRECATED_CODE inline void OpenMP::fence( OpenMP const& instance ) noexcept {} +#endif inline bool OpenMP::is_asynchronous( OpenMP const& instance ) noexcept diff --git a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Parallel.hpp b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Parallel.hpp index e0bb572a3b15bcdc45fb2b8773761f64685418ae..ae6b49f650159d3dd923822db552129d94e30a2b 100644 --- a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Parallel.hpp +++ b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Parallel.hpp @@ -128,11 +128,10 @@ public: OpenMPExec::verify_is_master("Kokkos::OpenMP parallel_for"); #ifdef KOKKOS_ENABLE_DEPRECATED_CODE - const int pool_size = OpenMP::thread_pool_size(); + #pragma omp parallel num_threads(OpenMP::thread_pool_size()) #else - const int pool_size = OpenMP::impl_thread_pool_size(); + #pragma omp parallel num_threads(OpenMP::impl_thread_pool_size()) #endif - #pragma omp parallel num_threads(pool_size) { HostThreadTeamData & data = *(m_instance->get_thread_data()); @@ -228,11 +227,10 @@ public: OpenMPExec::verify_is_master("Kokkos::OpenMP parallel_for"); #ifdef KOKKOS_ENABLE_DEPRECATED_CODE - const int pool_size = OpenMP::thread_pool_size(); + #pragma omp parallel num_threads(OpenMP::thread_pool_size()) #else - const int pool_size = OpenMP::impl_thread_pool_size(); + #pragma omp parallel num_threads(OpenMP::impl_thread_pool_size()) #endif - #pragma omp parallel num_threads(pool_size) { HostThreadTeamData & data = *(m_instance->get_thread_data()); @@ -703,11 +701,10 @@ public: ); #ifdef KOKKOS_ENABLE_DEPRECATED_CODE - const int pool_size = OpenMP::thread_pool_size(); + #pragma omp parallel num_threads(OpenMP::thread_pool_size()) #else - const int pool_size = OpenMP::impl_thread_pool_size(); + #pragma omp parallel num_threads(OpenMP::impl_thread_pool_size()) #endif - #pragma omp parallel num_threads(pool_size) { HostThreadTeamData & data = *(m_instance->get_thread_data()); @@ -840,11 +837,10 @@ public: ); #ifdef KOKKOS_ENABLE_DEPRECATED_CODE - const int pool_size = OpenMP::thread_pool_size(); + #pragma omp parallel num_threads(OpenMP::thread_pool_size()) #else - const int pool_size = OpenMP::impl_thread_pool_size(); + #pragma omp parallel num_threads(OpenMP::impl_thread_pool_size()) #endif - #pragma omp parallel num_threads(pool_size) { HostThreadTeamData & data = *(m_instance->get_thread_data()); @@ -1005,11 +1001,10 @@ public: , thread_local_size ); #ifdef KOKKOS_ENABLE_DEPRECATED_CODE - const int pool_size = OpenMP::thread_pool_size(); + #pragma omp parallel num_threads(OpenMP::thread_pool_size()) #else - const int pool_size = OpenMP::impl_thread_pool_size(); + #pragma omp parallel num_threads(OpenMP::impl_thread_pool_size()) #endif - #pragma omp parallel num_threads(pool_size) { HostThreadTeamData & data = *(m_instance->get_thread_data()); diff --git a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Task.cpp b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Task.cpp index 2f2c7684602ab439144d3199566bbaadf3384117..3b1c187c6d2e299232030678e612faaa6b934f28 100644 --- a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Task.cpp +++ b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Task.cpp @@ -48,6 +48,8 @@ #include #include +#include +#include //---------------------------------------------------------------------------- //---------------------------------------------------------------------------- @@ -55,200 +57,44 @@ namespace Kokkos { namespace Impl { -template class TaskQueue< Kokkos::OpenMP > ; +template class TaskQueue< Kokkos::OpenMP, typename Kokkos::OpenMP::memory_space > ; -class HostThreadTeamDataSingleton : private HostThreadTeamData { -private: - - HostThreadTeamDataSingleton() : HostThreadTeamData() - { - Kokkos::OpenMP::memory_space space ; - const size_t num_pool_reduce_bytes = 32 ; - const size_t num_team_reduce_bytes = 32 ; - const size_t num_team_shared_bytes = 1024 ; - const size_t num_thread_local_bytes = 1024 ; - const size_t alloc_bytes = - HostThreadTeamData::scratch_size( num_pool_reduce_bytes - , num_team_reduce_bytes - , num_team_shared_bytes - , num_thread_local_bytes ); - - HostThreadTeamData::scratch_assign - ( space.allocate( alloc_bytes ) - , alloc_bytes - , num_pool_reduce_bytes - , num_team_reduce_bytes - , num_team_shared_bytes - , num_thread_local_bytes ); - } - - ~HostThreadTeamDataSingleton() - { - Kokkos::OpenMP::memory_space space ; - space.deallocate( HostThreadTeamData::scratch_buffer() - , HostThreadTeamData::scratch_bytes() ); - } - -public: - - static HostThreadTeamData & singleton() - { - static HostThreadTeamDataSingleton s ; - return s ; - } -}; - -//---------------------------------------------------------------------------- - -void TaskQueueSpecialization< Kokkos::OpenMP >::execute - ( TaskQueue< Kokkos::OpenMP > * const queue ) +HostThreadTeamData& HostThreadTeamDataSingleton::singleton() { - using task_root_type = TaskBase< void , void , void > ; - using Member = Impl::HostThreadTeamMember< execution_space > ; - - static task_root_type * const end = - (task_root_type *) task_root_type::EndTag ; - - - HostThreadTeamData & team_data_single = - HostThreadTeamDataSingleton::singleton(); - - Impl::OpenMPExec * instance = t_openmp_instance; -#ifdef KOKKOS_ENABLE_DEPRECATED_CODE - const int pool_size = OpenMP::thread_pool_size(); -#else - const int pool_size = OpenMP::impl_thread_pool_size(); -#endif - - const int team_size = 1; // Threads per core - instance->resize_thread_data( 0 /* global reduce buffer */ - , 512 * team_size /* team reduce buffer */ - , 0 /* team shared buffer */ - , 0 /* thread local buffer */ - ); - - #pragma omp parallel num_threads(pool_size) - { - Impl::HostThreadTeamData & self = *(instance->get_thread_data()); - - // Organizing threads into a team performs a barrier across the - // entire pool to insure proper initialization of the team - // rendezvous mechanism before a team rendezvous can be performed. - - if ( self.organize_team( team_size ) ) { - - Member single_exec( team_data_single ); - Member team_exec( self ); - - // Loop until all queues are empty and no tasks in flight - - task_root_type * task = 0 ; - - do { - // Each team lead attempts to acquire either a thread team task - // or a single thread task for the team. - - if ( 0 == team_exec.team_rank() ) { - - bool leader_loop = false ; - - do { - - if ( 0 != task && end != task ) { - // team member #0 completes the previously executed task, - // completion may delete the task - queue->complete( task ); - } - - // If 0 == m_ready_count then set task = 0 - - task = 0 < *((volatile int *) & queue->m_ready_count) ? end : 0 ; - - // Attempt to acquire a task - // Loop by priority and then type - for ( int i = 0 ; i < queue_type::NumQueue && end == task ; ++i ) { - for ( int j = 0 ; j < 2 && end == task ; ++j ) { - task = queue_type::pop_ready_task( & queue->m_ready[i][j] ); - } - } - - // If still tasks are still executing - // and no task could be acquired - // then continue this leader loop - leader_loop = end == task ; - - if ( ( ! leader_loop ) && - ( 0 != task ) && - ( task_root_type::TaskSingle == task->m_task_type ) ) { - - // if a single thread task then execute now - - (*task->m_apply)( task , & single_exec ); - - leader_loop = true ; - } - } while ( leader_loop ); - } - - // Team lead either found 0 == m_ready_count or a team task - // Team lead broadcast acquired task: - - team_exec.team_broadcast( task , 0); - - if ( 0 != task ) { // Thread Team Task - - (*task->m_apply)( task , & team_exec ); - - // The m_apply function performs a barrier - } - } while( 0 != task ); - } - self.disband_team(); - } + static HostThreadTeamDataSingleton s; + return s; } -void TaskQueueSpecialization< Kokkos::OpenMP >:: - iff_single_thread_recursive_execute - ( TaskQueue< Kokkos::OpenMP > * const queue ) +HostThreadTeamDataSingleton::HostThreadTeamDataSingleton() + : HostThreadTeamData() { - using task_root_type = TaskBase< void , void , void > ; - using Member = Impl::HostThreadTeamMember< execution_space > ; - -#ifdef KOKKOS_ENABLE_DEPRECATED_CODE - if ( 1 == OpenMP::thread_pool_size() ) -#else - if ( 1 == OpenMP::impl_thread_pool_size() ) -#endif - { - - task_root_type * const end = (task_root_type *) task_root_type::EndTag ; - - HostThreadTeamData & team_data_single = - HostThreadTeamDataSingleton::singleton(); - - Member single_exec( team_data_single ); - - task_root_type * task = end ; - - do { - - task = end ; - - // Loop by priority and then type - for ( int i = 0 ; i < queue_type::NumQueue && end == task ; ++i ) { - for ( int j = 0 ; j < 2 && end == task ; ++j ) { - task = queue_type::pop_ready_task( & queue->m_ready[i][j] ); - } - } - - if ( end == task ) break ; - - (*task->m_apply)( task , & single_exec ); - - queue->complete( task ); + Kokkos::OpenMP::memory_space space ; + const size_t num_pool_reduce_bytes = 32 ; + const size_t num_team_reduce_bytes = 32 ; + const size_t num_team_shared_bytes = 1024 ; + const size_t num_thread_local_bytes = 1024 ; + const size_t alloc_bytes = + HostThreadTeamData::scratch_size( num_pool_reduce_bytes + , num_team_reduce_bytes + , num_team_shared_bytes + , num_thread_local_bytes ); + + HostThreadTeamData::scratch_assign + ( space.allocate( alloc_bytes ) + , alloc_bytes + , num_pool_reduce_bytes + , num_team_reduce_bytes + , num_team_shared_bytes + , num_thread_local_bytes ); +} - } while(1); - } +HostThreadTeamDataSingleton::~HostThreadTeamDataSingleton() +{ + Kokkos::OpenMP::memory_space space ; + space.deallocate( + HostThreadTeamData::scratch_buffer(), + static_cast(HostThreadTeamData::scratch_bytes()) + ); } }} /* namespace Kokkos::Impl */ diff --git a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Task.hpp b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Task.hpp index b99c149b06d7acf9d37c3dbc42ad12aafd62e893..4029c015b3ebf6a0c34b3036fea0bd7a58351d31 100644 --- a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Task.hpp +++ b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Task.hpp @@ -47,38 +47,388 @@ #include #if defined( KOKKOS_ENABLE_OPENMP ) && defined( KOKKOS_ENABLE_TASKDAG ) +#include + +#include +#include + +#include +#include + //---------------------------------------------------------------------------- //---------------------------------------------------------------------------- namespace Kokkos { namespace Impl { -template<> -class TaskQueueSpecialization< Kokkos::OpenMP > +class HostThreadTeamDataSingleton : private HostThreadTeamData { +private: + + HostThreadTeamDataSingleton(); + ~HostThreadTeamDataSingleton(); + +public: + + static HostThreadTeamData & singleton(); + +}; + +// Hack this as a partial specialization for now +// TODO @tasking @cleanup DSH Make this the general class template and make the old code the partial specialization +template +class TaskQueueSpecialization< + SimpleTaskScheduler +> { public: - using execution_space = Kokkos::OpenMP ; - using queue_type = Kokkos::Impl::TaskQueue< execution_space > ; - using task_base_type = Kokkos::Impl::TaskBase< void , void , void > ; - using member_type = Kokkos::Impl::HostThreadTeamMember< execution_space > ; + using execution_space = Kokkos::OpenMP; + using scheduler_type = SimpleTaskScheduler; + using member_type = TaskTeamMemberAdapter< + Kokkos::Impl::HostThreadTeamMember, + scheduler_type + >; + using memory_space = Kokkos::HostSpace; + + enum : int { max_league_size = HostThreadTeamData::max_pool_members }; + + // Must provide task queue execution function + static void execute(scheduler_type const& scheduler) + { + using task_base_type = typename scheduler_type::task_base_type; + + // Unused; ChaseLev queue still needs worker ID even in single case (so we need to use + // the thread data from inside of the parallel region. Team size is fixed at 1 for now + // anyway + //HostThreadTeamData& team_data_single = HostThreadTeamDataSingleton::singleton(); + + // TODO @tasking @generalization DSH use scheduler.get_execution_space().impl() (or something like that) instead of the thread-local variable + Impl::OpenMPExec* instance = t_openmp_instance; + const int pool_size = get_max_team_count(scheduler.get_execution_space()); + + // TODO @tasking @new_feature DSH allow team sizes other than 1 + const int team_size = 1; // Threads per core + instance->resize_thread_data( + 0, /* global reduce buffer */ + 512 * team_size, /* team reduce buffer */ + 0, /* team shared buffer */ + 0 /* thread local buffer */ + ); + assert(pool_size % team_size == 0); + + auto& queue = scheduler.queue(); + + //queue.initialize_team_queues(pool_size / team_size); + + #pragma omp parallel num_threads(pool_size) + { + Impl::HostThreadTeamData & self = *(instance->get_thread_data()); + + // Organizing threads into a team performs a barrier across the + // entire pool to insure proper initialization of the team + // rendezvous mechanism before a team rendezvous can be performed. + + // organize_team() returns true if this is an active team member + if(self.organize_team(team_size)) { + + member_type single_exec(scheduler, self); + member_type team_exec(scheduler, self); + + auto& team_scheduler = team_exec.scheduler(); + + auto current_task = OptionalRef(nullptr); + + while(not queue.is_done()) { + + // Each team lead attempts to acquire either a thread team task + // or a single thread task for the team. + if(team_exec.team_rank() == 0) { + + // loop while both: + // - the queue is not done + // - the most recently popped task is a single task or empty + while(not queue.is_done()) { + + current_task = queue.pop_ready_task(team_scheduler.team_scheduler_info()); + + if(current_task) { + + if(current_task->is_team_runnable()) { + // break out of the team leader loop to run the team task + break; + } + else { + KOKKOS_ASSERT(current_task->is_single_runnable()); + current_task->as_runnable_task().run(single_exec); + // Respawns are handled in the complete function + queue.complete( + (*std::move(current_task)).as_runnable_task(), + team_scheduler.team_scheduler_info() + ); + } + + } // end if current_task is not null + + current_task = nullptr; + + } // end team leader loop + + } + + // Otherwise, make sure everyone in the team has the same task + team_exec.team_broadcast(current_task, 0); + + if(current_task) { + KOKKOS_ASSERT(current_task->is_team_runnable()); + current_task->as_runnable_task().run(team_exec); + + if(team_exec.team_rank() == 0) { + // Respawns are handled in the complete function + queue.complete( + (*std::move(current_task)).as_runnable_task(), + team_scheduler.team_scheduler_info() + ); + } + + } + + } + } + self.disband_team(); + } // end pragma omp parallel + } + + static uint32_t + get_max_team_count(execution_space const& espace) { +#ifdef KOKKOS_ENABLE_DEPRECATED_CODE + return static_cast(espace.thread_pool_size()); +#else + return static_cast(espace.impl_thread_pool_size()); +#endif + } + + // TODO @tasking @optimization DSH specialize this for trivially destructible types + template + static void + get_function_pointer( + typename TaskType::function_type& ptr, + typename TaskType::destroy_type& dtor + ) { + ptr = TaskType::apply; + dtor = TaskType::destroy; + } +}; + + +template +class TaskQueueSpecializationConstrained< + Scheduler, + typename std::enable_if< + std::is_same::value + >::type +> +{ +public: - // Must specify memory space + using execution_space = Kokkos::OpenMP; + using scheduler_type = Scheduler; + using member_type = TaskTeamMemberAdapter< + Kokkos::Impl::HostThreadTeamMember, + scheduler_type + >; using memory_space = Kokkos::HostSpace ; + enum : int { max_league_size = HostThreadTeamData::max_pool_members }; + static - void iff_single_thread_recursive_execute( queue_type * const ); + void iff_single_thread_recursive_execute( scheduler_type const& scheduler ) { + using task_base_type = typename scheduler_type::task_base; + using queue_type = typename scheduler_type::queue_type; + +#ifdef KOKKOS_ENABLE_DEPRECATED_CODE + if ( 1 == OpenMP::thread_pool_size() ) +#else + if ( 1 == OpenMP::impl_thread_pool_size() ) +#endif + { + + task_base_type * const end = (task_base_type *) task_base_type::EndTag ; + + HostThreadTeamData & team_data_single = + HostThreadTeamDataSingleton::singleton(); + + member_type single_exec( scheduler, team_data_single ); + + task_base_type * task = end ; + + do { + + task = end ; + + // Loop by priority and then type + for ( int i = 0 ; i < queue_type::NumQueue && end == task ; ++i ) { + for ( int j = 0 ; j < 2 && end == task ; ++j ) { + task = queue_type::pop_ready_task( & scheduler.m_queue->m_ready[i][j] ); + } + } + + if ( end == task ) break ; + + (*task->m_apply)( task , & single_exec ); + + scheduler.m_queue->complete( task ); + + } while(1); + } + + } // Must provide task queue execution function - static void execute( queue_type * const ); + static void execute(scheduler_type const& scheduler) + { + using task_base_type = typename scheduler_type::task_base; + using queue_type = typename scheduler_type::queue_type; + + static task_base_type * const end = + (task_base_type *) task_base_type::EndTag ; + + constexpr task_base_type* no_more_tasks_sentinel = nullptr; + + + HostThreadTeamData & team_data_single = + HostThreadTeamDataSingleton::singleton(); + + Impl::OpenMPExec * instance = t_openmp_instance; +#ifdef KOKKOS_ENABLE_DEPRECATED_CODE + const int pool_size = OpenMP::thread_pool_size(); +#else + const int pool_size = OpenMP::impl_thread_pool_size(); +#endif + + const int team_size = 1; // Threads per core + instance->resize_thread_data( 0 /* global reduce buffer */ + , 512 * team_size /* team reduce buffer */ + , 0 /* team shared buffer */ + , 0 /* thread local buffer */ + ); + assert(pool_size % team_size == 0); + auto& queue = scheduler.queue(); + queue.initialize_team_queues(pool_size / team_size); + +#pragma omp parallel num_threads(pool_size) + { + Impl::HostThreadTeamData & self = *(instance->get_thread_data()); + + // Organizing threads into a team performs a barrier across the + // entire pool to insure proper initialization of the team + // rendezvous mechanism before a team rendezvous can be performed. + + // organize_team() returns true if this is an active team member + if ( self.organize_team( team_size ) ) { + + member_type single_exec(scheduler, team_data_single); + member_type team_exec(scheduler, self); + + auto& team_queue = team_exec.scheduler().queue(); + + // Loop until all queues are empty and no tasks in flight + + task_base_type * task = no_more_tasks_sentinel; + + + do { + // Each team lead attempts to acquire either a thread team task + // or a single thread task for the team. + + if ( 0 == team_exec.team_rank() ) { + + bool leader_loop = false ; + + do { + + if ( task != no_more_tasks_sentinel && task != end ) { + // team member #0 completes the previously executed task, + // completion may delete the task + team_queue.complete( task ); + } + + // If 0 == m_ready_count then set task = 0 + + if( *((volatile int *) & team_queue.m_ready_count) > 0 ) { + task = end; + // Attempt to acquire a task + // Loop by priority and then type + for ( int i = 0 ; i < queue_type::NumQueue && end == task ; ++i ) { + for ( int j = 0 ; j < 2 && end == task ; ++j ) { + task = queue_type::pop_ready_task( & team_queue.m_ready[i][j] ); + } + } + } + else { + // returns nullptr if and only if all other queues have a ready + // count of 0 also. Otherwise, returns a task from another queue + // or `end` if one couldn't be popped + task = team_queue.attempt_to_steal_task(); + #if 0 + if(task != no_more_tasks_sentinel && task != end) { + std::printf("task stolen on rank %d\n", team_exec.league_rank()); + } + #endif + } + + // If still tasks are still executing + // and no task could be acquired + // then continue this leader loop + if(task == end) { + // this means that the ready task count was not zero, but we + // couldn't pop a task (because, for instance, someone else + // got there before us + leader_loop = true; + } + else if ( ( task != no_more_tasks_sentinel ) && + ( task_base_type::TaskSingle == task->m_task_type ) ) { + + // if a single thread task then execute now + + (*task->m_apply)(task, &single_exec); + + leader_loop = true; + } + else { + leader_loop = false; + } + } while ( leader_loop ); + } + + // Team lead either found 0 == m_ready_count or a team task + // Team lead broadcast acquired task: + + team_exec.team_broadcast( task , 0); + + if ( task != no_more_tasks_sentinel ) { // Thread Team Task + + (*task->m_apply)( task , & team_exec ); + + // The m_apply function performs a barrier + } + } while( task != no_more_tasks_sentinel ); + } + self.disband_team(); + } // end pragma omp parallel + } template< typename TaskType > - static - typename TaskType::function_type - get_function_pointer() { return TaskType::apply ; } + static void + get_function_pointer( + typename TaskType::function_type& ptr, + typename TaskType::destroy_type& dtor + ) { + ptr = TaskType::apply; + dtor = TaskType::destroy; + } }; -extern template class TaskQueue< Kokkos::OpenMP > ; +extern template class TaskQueue< Kokkos::OpenMP, typename Kokkos::OpenMP::memory_space > ; }} /* namespace Kokkos::Impl */ diff --git a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Team.hpp b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Team.hpp index e8fbc467e095785ff4f7b763eed45709e66786f3..38b062bdc02c24fb4701402f448061f0f1492c05 100644 --- a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Team.hpp +++ b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Team.hpp @@ -74,6 +74,21 @@ public: return *this; } + template + friend class TeamPolicyInternal; + + template< class ... OtherProperties > + TeamPolicyInternal(const TeamPolicyInternal& p) { + m_league_size = p.m_league_size; + m_team_size = p.m_team_size; + m_team_alloc = p.m_team_alloc; + m_team_iter = p.m_team_iter; + m_team_scratch_size[0] = p.m_team_scratch_size[0]; + m_thread_scratch_size[0] = p.m_thread_scratch_size[0]; + m_team_scratch_size[1] = p.m_team_scratch_size[1]; + m_thread_scratch_size[1] = p.m_thread_scratch_size[1]; + m_chunk_size = p.m_chunk_size; + } //---------------------------------------- #ifdef KOKKOS_ENABLE_DEPRECATED_CODE @@ -208,7 +223,7 @@ public: } /** \brief Specify league size, request team size */ - TeamPolicyInternal( typename traits::execution_space & + TeamPolicyInternal( const typename traits::execution_space & , int league_size_request , int team_size_request , int /* vector_length_request */ = 1 ) @@ -217,14 +232,18 @@ public: , m_chunk_size(0) { init( league_size_request , team_size_request ); } - TeamPolicyInternal( typename traits::execution_space & + TeamPolicyInternal( const typename traits::execution_space & , int league_size_request , const Kokkos::AUTO_t & /* team_size_request */ , int /* vector_length_request */ = 1) : m_team_scratch_size { 0 , 0 } , m_thread_scratch_size { 0 , 0 } , m_chunk_size(0) +#ifdef KOKKOS_ENABLE_DEPRECATED_CODE { init( league_size_request , traits::execution_space::thread_pool_size(2) ); } +#else + { init( league_size_request , traits::execution_space::impl_thread_pool_size(2) ); } +#endif TeamPolicyInternal( int league_size_request , int team_size_request diff --git a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_WorkGraphPolicy.hpp b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_WorkGraphPolicy.hpp index 879d5d2d24f51732a71a6c8e0abd9042475e012d..0742575cb8ce0346c662ae1e270da463d0349178 100644 --- a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_WorkGraphPolicy.hpp +++ b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_WorkGraphPolicy.hpp @@ -76,11 +76,10 @@ public: void execute() { #ifdef KOKKOS_ENABLE_DEPRECATED_CODE - const int pool_size = OpenMP::thread_pool_size(); + #pragma omp parallel num_threads(OpenMP::thread_pool_size()) #else - const int pool_size = OpenMP::impl_thread_pool_size(); + #pragma omp parallel num_threads(OpenMP::impl_thread_pool_size()) #endif - #pragma omp parallel num_threads(pool_size) { // Spin until COMPLETED_TOKEN. // END_TOKEN indicates no work is currently available. diff --git a/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTarget_Parallel.hpp b/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTarget_Parallel.hpp index fc31a91b224d51176cdb0f39b45e9cbb6792aeca..c93a88606da4630cbca920064834e9eb4361f41d 100644 --- a/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTarget_Parallel.hpp +++ b/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTarget_Parallel.hpp @@ -697,13 +697,13 @@ namespace Impl { const iType increment; inline - TeamThreadRangeBoundariesStruct (const OpenMPTargetExecTeamMember& thread_, const iType& count): + TeamThreadRangeBoundariesStruct (const OpenMPTargetExecTeamMember& thread_, iType count): start( thread_.team_rank() ), end( count ), increment( thread_.team_size() ) {} inline - TeamThreadRangeBoundariesStruct (const OpenMPTargetExecTeamMember& thread_, const iType& begin_, const iType& end_): + TeamThreadRangeBoundariesStruct (const OpenMPTargetExecTeamMember& thread_, iType begin_, iType end_): start( begin_+thread_.team_rank() ), end( end_ ), increment( thread_.team_size() ) @@ -718,13 +718,13 @@ namespace Impl { const index_type increment; inline - ThreadVectorRangeBoundariesStruct (const OpenMPTargetExecTeamMember& thread_, const index_type& count): + ThreadVectorRangeBoundariesStruct (const OpenMPTargetExecTeamMember& thread_, index_type count): start( thread_.m_vector_lane ), end( count ), increment( thread_.m_vector_length ) {} inline - ThreadVectorRangeBoundariesStruct (const OpenMPTargetExecTeamMember& thread_, const index_type& begin_, const index_type& end_): + ThreadVectorRangeBoundariesStruct (const OpenMPTargetExecTeamMember& thread_, index_type begin_, index_type end_): start( begin_+thread_.m_vector_lane ), end( end_ ), increment( thread_.m_vector_length ) @@ -734,28 +734,28 @@ namespace Impl { template KOKKOS_INLINE_FUNCTION Impl::TeamThreadRangeBoundariesStruct - TeamThreadRange(const Impl::OpenMPTargetExecTeamMember& thread, const iType& count) { + TeamThreadRange(const Impl::OpenMPTargetExecTeamMember& thread, iType count) { return Impl::TeamThreadRangeBoundariesStruct(thread,count); } template KOKKOS_INLINE_FUNCTION Impl::TeamThreadRangeBoundariesStruct - TeamThreadRange(const Impl::OpenMPTargetExecTeamMember& thread, const iType& begin, const iType& end) { + TeamThreadRange(const Impl::OpenMPTargetExecTeamMember& thread, iType begin, iType end) { return Impl::TeamThreadRangeBoundariesStruct(thread,begin,end); } template KOKKOS_INLINE_FUNCTION Impl::ThreadVectorRangeBoundariesStruct - ThreadVectorRange(const Impl::OpenMPTargetExecTeamMember& thread, const iType& count) { + ThreadVectorRange(const Impl::OpenMPTargetExecTeamMember& thread, iType count) { return Impl::ThreadVectorRangeBoundariesStruct(thread,count); } template KOKKOS_INLINE_FUNCTION Impl::ThreadVectorRangeBoundariesStruct - ThreadVectorRange(const Impl::OpenMPTargetExecTeamMember& thread, const iType& begin, const iType& end) { + ThreadVectorRange(const Impl::OpenMPTargetExecTeamMember& thread, iType begin, iType end) { return Impl::ThreadVectorRangeBoundariesStruct(thread,begin,end); } diff --git a/lib/kokkos/core/src/Qthreads/Kokkos_Qthreads_Parallel.hpp b/lib/kokkos/core/src/Qthreads/Kokkos_Qthreads_Parallel.hpp index 5ad90436afd9ffb5e0cf671150d40a3a4504886b..7b1b63befeb9290b44ca82144507ae2e179b7080 100644 --- a/lib/kokkos/core/src/Qthreads/Kokkos_Qthreads_Parallel.hpp +++ b/lib/kokkos/core/src/Qthreads/Kokkos_Qthreads_Parallel.hpp @@ -51,7 +51,6 @@ #include -#include #include #include diff --git a/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Exec.hpp b/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Exec.hpp index 205e6a29553942e117f1d9d125f3b16128f59734..3e81883278dd39958b9b39ab537f254830ce4327 100644 --- a/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Exec.hpp +++ b/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Exec.hpp @@ -227,7 +227,7 @@ struct ROCmParallelLaunch< DriverType //#if defined( KOKKOS_ENABLE_DEBUG_BOUNDS_CHECK ) // ROCM_SAFE_CALL( rocmGetLastError() ); -// Kokkos::ROCm::fence(); +// Kokkos::ROCm().fence(); //#endif } } diff --git a/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Parallel.hpp b/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Parallel.hpp index edd1c12e45072b30fbe25d6d0a89d0085f2877c2..48654555b23fb8bb78d907fe6bef7cea126c004f 100644 --- a/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Parallel.hpp +++ b/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Parallel.hpp @@ -86,6 +86,21 @@ public: return *this; } + template + friend class TeamPolicyInternal; + + template< class ... OtherProperties > + TeamPolicyInternal(const TeamPolicyInternal& p) { + m_league_size = p.m_league_size; + m_team_size = p.m_team_size; + m_vector_length = p.m_vector_length; + m_team_scratch_size[0] = p.m_team_scratch_size[0]; + m_team_scratch_size[1] = p.m_team_scratch_size[1]; + m_thread_scratch_size[0] = p.m_thread_scratch_size[0]; + m_thread_scratch_size[1] = p.m_thread_scratch_size[1]; + m_chunk_size = p.m_chunk_size; + } + TeamPolicyInternal() : m_league_size( 0 ) , m_team_size( 0 ) @@ -1099,7 +1114,7 @@ public: ROCmParallelLaunch< ParallelReduce, LaunchBounds >( *this, grid, block, shmem ); // copy to device and execute - ROCM::fence(); + ROCM().fence(); if ( m_result_ptr ) { const int size = ValueTraits::value_size( ReducerConditional::select(m_functor , m_reducer) ); @@ -1494,14 +1509,14 @@ namespace Kokkos { template KOKKOS_INLINE_FUNCTION Impl::TeamThreadRangeBoundariesStruct - TeamThreadRange(const Impl::ROCmTeamMember& thread, const iType& count) { + TeamThreadRange(const Impl::ROCmTeamMember& thread, iType count) { return Impl::TeamThreadRangeBoundariesStruct(thread,count); } template KOKKOS_INLINE_FUNCTION Impl::TeamThreadRangeBoundariesStruct::type,Impl::ROCmTeamMember> - TeamThreadRange(const Impl::ROCmTeamMember& thread, const iType1& begin, const iType2& end) { + TeamThreadRange(const Impl::ROCmTeamMember& thread, iType1 begin, iType2 end) { typedef typename std::common_type< iType1, iType2 >::type iType; return Impl::TeamThreadRangeBoundariesStruct(thread,begin,end); } @@ -1509,14 +1524,14 @@ Impl::TeamThreadRangeBoundariesStruct KOKKOS_INLINE_FUNCTION Impl::ThreadVectorRangeBoundariesStruct - ThreadVectorRange(const Impl::ROCmTeamMember& thread, const iType& count) { + ThreadVectorRange(const Impl::ROCmTeamMember& thread, iType count) { return Impl::ThreadVectorRangeBoundariesStruct(thread,count); } template KOKKOS_INLINE_FUNCTION Impl::ThreadVectorRangeBoundariesStruct - ThreadVectorRange(const Impl::ROCmTeamMember& thread, const iType& arg_begin, const iType& arg_end) { + ThreadVectorRange(const Impl::ROCmTeamMember& thread, iType arg_begin, iType arg_end) { return Impl::ThreadVectorRangeBoundariesStruct(thread,arg_begin,arg_end); } diff --git a/lib/kokkos/core/src/Threads/Kokkos_ThreadsExec.cpp b/lib/kokkos/core/src/Threads/Kokkos_ThreadsExec.cpp index 559d6f2fcb1aae81d678114ae8687b5fa0d61967..347778f28967a1eead1e4e9f34a65f3e8171c15f 100644 --- a/lib/kokkos/core/src/Threads/Kokkos_ThreadsExec.cpp +++ b/lib/kokkos/core/src/Threads/Kokkos_ThreadsExec.cpp @@ -804,6 +804,10 @@ int Threads::concurrency() { return impl_thread_pool_size(0); #endif } +#ifndef KOKKOS_ENABLE_DEPRECATED_CODE +void Threads::fence() const +{ Impl::ThreadsExec::fence() ; } +#endif #ifdef KOKKOS_ENABLE_DEPRECATED_CODE Threads & Threads::instance(int) diff --git a/lib/kokkos/core/src/Threads/Kokkos_ThreadsExec.hpp b/lib/kokkos/core/src/Threads/Kokkos_ThreadsExec.hpp index 61d7667d58352488c824bdd94e9d8655f3902714..7af9d9e065246c402fb205363e5438cf1198bcb0 100644 --- a/lib/kokkos/core/src/Threads/Kokkos_ThreadsExec.hpp +++ b/lib/kokkos/core/src/Threads/Kokkos_ThreadsExec.hpp @@ -649,8 +649,12 @@ inline bool Threads::wake() { return Impl::ThreadsExec::wake() ; } #endif +inline void Threads::impl_static_fence() +{ Impl::ThreadsExec::fence() ; } +#ifdef KOKKOS_ENABLE_DEPRECATED_CODE inline void Threads::fence() { Impl::ThreadsExec::fence() ; } +#endif } /* namespace Kokkos */ diff --git a/lib/kokkos/core/src/Threads/Kokkos_ThreadsTeam.hpp b/lib/kokkos/core/src/Threads/Kokkos_ThreadsTeam.hpp index e88abdba5083928cbc6b60438aef983de821454e..9d6c0fa8cf249cc6a7cce5902507047f32a439fc 100644 --- a/lib/kokkos/core/src/Threads/Kokkos_ThreadsTeam.hpp +++ b/lib/kokkos/core/src/Threads/Kokkos_ThreadsTeam.hpp @@ -72,9 +72,12 @@ private: enum { TEAM_REDUCE_SIZE = 512 }; +public: typedef Kokkos::Threads execution_space ; - typedef execution_space::scratch_memory_space space ; + typedef execution_space::scratch_memory_space scratch_memory_space ; +private: + typedef execution_space::scratch_memory_space space ; ThreadsExec * const m_exec ; ThreadsExec * const * m_team_base ; ///< Base for team fan-in space m_team_shared ; @@ -228,14 +231,20 @@ public: } #endif + template< typename ReducerType > + KOKKOS_INLINE_FUNCTION + typename std::enable_if< is_reducer< ReducerType >::value >::type + team_reduce( ReducerType const & reducer ) const noexcept + { team_reduce(reducer,reducer.reference()); } + template< typename ReducerType > KOKKOS_INLINE_FUNCTION typename std::enable_if< Kokkos::is_reducer< ReducerType >::value >::type #if ! defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST ) - team_reduce( const ReducerType & ) const + team_reduce( const ReducerType &, const typename ReducerType::value_type ) const {} #else - team_reduce( const ReducerType & reducer ) const + team_reduce( const ReducerType & reducer, const typename ReducerType::value_type contribution ) const { typedef typename ReducerType::value_type value_type; // Make sure there is enough scratch space: @@ -247,7 +256,7 @@ public: type * const local_value = ((type*) m_exec->scratch_memory()); // Set this thread's contribution - *local_value = reducer.reference() ; + *local_value = contribution ; // Fence to make sure the base team member has access: memory_fence(); @@ -277,58 +286,7 @@ public: } #endif - template< class ValueType, class JoinOp > - KOKKOS_INLINE_FUNCTION ValueType - team_reduce( const ValueType & value - , const JoinOp & op_in ) const - #if ! defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST ) - { return ValueType(); } - #else - { - typedef ValueType value_type; - const JoinLambdaAdapter op(op_in); - #endif -#if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST ) - // Make sure there is enough scratch space: - typedef typename if_c< sizeof(value_type) < TEAM_REDUCE_SIZE - , value_type , void >::type type ; - - if ( 0 == m_exec ) return value ; - - type * const local_value = ((type*) m_exec->scratch_memory()); - - // Set this thread's contribution - *local_value = value ; - - // Fence to make sure the base team member has access: - memory_fence(); - - if ( team_fan_in() ) { - // The last thread to synchronize returns true, all other threads wait for team_fan_out() - type * const team_value = ((type*) m_team_base[0]->scratch_memory()); - - // Join to the team value: - for ( int i = 1 ; i < m_team_size ; ++i ) { - op.join( *team_value , *((type*) m_team_base[i]->scratch_memory()) ); - } - - // Team base thread may "lap" member threads so copy out to their local value. - for ( int i = 1 ; i < m_team_size ; ++i ) { - *((type*) m_team_base[i]->scratch_memory()) = *team_value ; - } - - // Fence to make sure all team members have access - memory_fence(); - } - - team_fan_out(); - - // Value was changed by the team base - return *((type volatile const *) local_value); - } -#endif - - /** \brief Intra-team exclusive prefix sum with team_rank() ordering + /** \brief Intra-team exclusive prefix sum with team_rank() ordering * with intra-team non-deterministic ordering accumulation. * * The global inter-team accumulation value will, at the end of the @@ -645,6 +603,22 @@ public: return *this; } + template + friend class TeamPolicyInternal; + + template< class ... OtherProperties > + TeamPolicyInternal(const TeamPolicyInternal& p) { + m_league_size = p.m_league_size; + m_team_size = p.m_team_size; + m_team_alloc = p.m_team_alloc; + m_team_iter = p.m_team_iter; + m_team_scratch_size[0] = p.m_team_scratch_size[0]; + m_thread_scratch_size[0] = p.m_thread_scratch_size[0]; + m_team_scratch_size[1] = p.m_team_scratch_size[1]; + m_thread_scratch_size[1] = p.m_thread_scratch_size[1]; + m_chunk_size = p.m_chunk_size; + } + //---------------------------------------- #ifdef KOKKOS_ENABLE_DEPRECATED_CODE @@ -734,7 +708,7 @@ public: inline int team_iter() const { return m_team_iter ; } /** \brief Specify league size, request team size */ - TeamPolicyInternal( typename traits::execution_space & + TeamPolicyInternal( const typename traits::execution_space & , int league_size_request , int team_size_request , int vector_length_request = 1 ) @@ -747,7 +721,7 @@ public: { init(league_size_request,team_size_request); (void) vector_length_request; } /** \brief Specify league size, request team size */ - TeamPolicyInternal( typename traits::execution_space & + TeamPolicyInternal( const typename traits::execution_space & , int league_size_request , const Kokkos::AUTO_t & /* team_size_request */ , int /* vector_length_request */ = 1 ) @@ -757,7 +731,11 @@ public: , m_team_scratch_size { 0 , 0 } , m_thread_scratch_size { 0 , 0 } , m_chunk_size(0) +#ifdef KOKKOS_ENABLE_DEPRECATED_CODE { init(league_size_request,traits::execution_space::thread_pool_size(2)); } +#else + { init(league_size_request,traits::execution_space::impl_thread_pool_size(2)); } +#endif TeamPolicyInternal( int league_size_request , int team_size_request @@ -924,6 +902,23 @@ TeamThreadRange( const Impl::ThreadsExecTeamMember& thread, const iType1 & begin return Impl::TeamThreadRangeBoundariesStruct< iType, Impl::ThreadsExecTeamMember >( thread, iType(begin), iType(end) ); } +template< typename iType > +KOKKOS_INLINE_FUNCTION +Impl::TeamThreadRangeBoundariesStruct< iType, Impl::ThreadsExecTeamMember > +TeamVectorRange( const Impl::ThreadsExecTeamMember& thread, const iType& count ) +{ + return Impl::TeamThreadRangeBoundariesStruct< iType, Impl::ThreadsExecTeamMember >( thread, count ); +} + +template< typename iType1, typename iType2 > +KOKKOS_INLINE_FUNCTION +Impl::TeamThreadRangeBoundariesStruct< typename std::common_type< iType1, iType2 >::type, + Impl::ThreadsExecTeamMember> +TeamVectorRange( const Impl::ThreadsExecTeamMember& thread, const iType1 & begin, const iType2 & end ) +{ + typedef typename std::common_type< iType1, iType2 >::type iType; + return Impl::TeamThreadRangeBoundariesStruct< iType, Impl::ThreadsExecTeamMember >( thread, iType(begin), iType(end) ); +} template KOKKOS_INLINE_FUNCTION @@ -974,15 +969,18 @@ typename std::enable_if< !Kokkos::is_reducer< ValueType >::value >::type parallel_reduce(const Impl::TeamThreadRangeBoundariesStruct& loop_boundaries, const Lambda & lambda, ValueType& result) { - result = ValueType(); + ValueType intermediate; + Sum sum(intermediate); + sum.init(intermediate); for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment) { ValueType tmp = ValueType(); lambda(i,tmp); - result+=tmp; + intermediate+=tmp; } - result = loop_boundaries.thread.team_reduce(result,Impl::JoinAdd()); + loop_boundaries.thread.team_reduce(sum,intermediate); + result = sum.reference(); } template< typename iType, class Lambda, typename ReducerType > @@ -991,36 +989,14 @@ typename std::enable_if< Kokkos::is_reducer< ReducerType >::value >::type parallel_reduce(const Impl::TeamThreadRangeBoundariesStruct& loop_boundaries, const Lambda & lambda, const ReducerType& reducer) { - reducer.init(reducer.reference()); - - for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment) { - lambda(i,reducer.reference()); - } - - loop_boundaries.thread.team_reduce(reducer); -} - -/** \brief Intra-thread vector parallel_reduce. Executes lambda(iType i, ValueType & val) for each i=0..N-1. - * - * The range i=0..N-1 is mapped to all vector lanes of the the calling thread and a reduction of - * val is performed using JoinType(ValueType& val, const ValueType& update) and put into init_result. - * The input value of init_result is used as initializer for temporary variables of ValueType. Therefore - * the input value should be the neutral element with respect to the join operation (e.g. '0 for +-' or - * '1 for *'). This functionality requires C++11 support.*/ -template< typename iType, class Lambda, typename ValueType, class JoinType > -KOKKOS_INLINE_FUNCTION -void parallel_reduce(const Impl::TeamThreadRangeBoundariesStruct& loop_boundaries, - const Lambda & lambda, const JoinType& join, ValueType& init_result) { - - ValueType result = init_result; + typename ReducerType::value_type value; + reducer.init(value); for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment) { - ValueType tmp = ValueType(); - lambda(i,tmp); - join(result,tmp); + lambda(i,value); } - init_result = loop_boundaries.thread.team_reduce(result,Impl::JoinLambdaAdapter(join)); + loop_boundaries.thread.team_reduce(reducer,value); } } //namespace Kokkos @@ -1068,25 +1044,6 @@ parallel_reduce(const Impl::ThreadVectorRangeBoundariesStruct -KOKKOS_INLINE_FUNCTION -void parallel_reduce(const Impl::ThreadVectorRangeBoundariesStruct& - loop_boundaries, const Lambda & lambda, const JoinType& join, ValueType& result ) { - -#ifdef KOKKOS_ENABLE_PRAGMA_IVDEP -#pragma ivdep -#endif - for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment) { - lambda(i,result); - } -} /** \brief Intra-thread vector parallel exclusive prefix sum. Executes lambda(iType i, ValueType & val, bool final) * for each i=0..N-1. diff --git a/lib/kokkos/core/src/Threads/Kokkos_Threads_Parallel.hpp b/lib/kokkos/core/src/Threads/Kokkos_Threads_Parallel.hpp index 42269176ed0d1ef46c0775ae59ab3e8f23a50f4a..022a5fc1882b7774d0e0e91e347ace742dc8ef24 100644 --- a/lib/kokkos/core/src/Threads/Kokkos_Threads_Parallel.hpp +++ b/lib/kokkos/core/src/Threads/Kokkos_Threads_Parallel.hpp @@ -52,7 +52,6 @@ #include -#include #include #include diff --git a/lib/kokkos/core/src/eti/CMakeLists.txt b/lib/kokkos/core/src/eti/CMakeLists.txt index a4db7a7eb6461d38c023b4e3b7893447dc94f8f2..a7e7717a6e60ff8f276b60e5fe9eac1cd46ce98d 100644 --- a/lib/kokkos/core/src/eti/CMakeLists.txt +++ b/lib/kokkos/core/src/eti/CMakeLists.txt @@ -4,6 +4,9 @@ endif() if (KOKKOS_ENABLE_OPENMP) add_subdirectory(OpenMP) endif() +if (KOKKOS_ENABLE_HPX) + add_subdirectory(HPX) +endif() if (KOKKOS_ENABLE_ROCM) add_subdirectory(ROCm) endif() diff --git a/lib/kokkos/core/src/eti/HPX/CMakeLists.txt b/lib/kokkos/core/src/eti/HPX/CMakeLists.txt new file mode 100644 index 0000000000000000000000000000000000000000..131a2d2e6e1ef94b324793be71d075cad3950bc9 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/CMakeLists.txt @@ -0,0 +1,148 @@ +set(D "${CMAKE_CURRENT_SOURCE_DIR}") +set(ETI_SOURCES +${ETI_SOURCES} +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutLeft_Rank1.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutLeft_Rank2.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutLeft_Rank3.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutLeft_Rank4.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutLeft_Rank5.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutLeft_Rank8.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutRight_Rank1.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutRight_Rank2.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutRight_Rank3.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutRight_Rank4.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutRight_Rank5.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutRight_Rank8.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutStride_Rank1.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutStride_Rank2.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutStride_Rank3.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutStride_Rank4.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutStride_Rank5.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutStride_Rank8.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutLeft_Rank1.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutLeft_Rank2.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutLeft_Rank3.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutLeft_Rank4.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutLeft_Rank5.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutLeft_Rank8.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutRight_Rank1.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutRight_Rank2.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutRight_Rank3.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutRight_Rank4.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutRight_Rank5.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutRight_Rank8.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutStride_Rank1.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutStride_Rank2.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutStride_Rank3.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutStride_Rank4.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutStride_Rank5.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutStride_Rank8.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutLeft_Rank1.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutLeft_Rank2.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutLeft_Rank3.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutLeft_Rank4.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutLeft_Rank5.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutLeft_Rank8.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutRight_Rank1.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutRight_Rank2.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutRight_Rank3.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutRight_Rank4.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutRight_Rank5.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutRight_Rank8.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutStride_Rank1.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutStride_Rank2.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutStride_Rank3.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutStride_Rank4.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutStride_Rank5.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutStride_Rank8.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutLeft_Rank1.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutLeft_Rank2.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutLeft_Rank3.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutLeft_Rank4.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutLeft_Rank5.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutLeft_Rank8.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutRight_Rank1.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutRight_Rank2.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutRight_Rank3.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutRight_Rank4.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutRight_Rank5.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutRight_Rank8.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutStride_Rank1.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutStride_Rank2.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutStride_Rank3.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutStride_Rank4.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutStride_Rank5.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutStride_Rank8.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutLeft_Rank1.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutLeft_Rank2.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutLeft_Rank3.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutLeft_Rank4.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutLeft_Rank5.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutLeft_Rank8.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutRight_Rank1.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutRight_Rank2.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutRight_Rank3.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutRight_Rank4.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutRight_Rank5.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutRight_Rank8.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutStride_Rank1.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutStride_Rank2.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutStride_Rank3.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutStride_Rank4.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutStride_Rank5.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutStride_Rank8.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutLeft_Rank1.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutLeft_Rank2.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutLeft_Rank3.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutLeft_Rank4.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutLeft_Rank5.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutLeft_Rank8.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutRight_Rank1.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutRight_Rank2.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutRight_Rank3.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutRight_Rank4.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutRight_Rank5.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutRight_Rank8.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutStride_Rank1.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutStride_Rank2.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutStride_Rank3.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutStride_Rank4.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutStride_Rank5.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutStride_Rank8.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutLeft_Rank1.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutLeft_Rank2.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutLeft_Rank3.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutLeft_Rank4.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutLeft_Rank5.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutLeft_Rank8.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutRight_Rank1.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutRight_Rank2.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutRight_Rank3.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutRight_Rank4.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutRight_Rank5.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutRight_Rank8.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutStride_Rank1.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutStride_Rank2.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutStride_Rank3.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutStride_Rank4.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutStride_Rank5.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutStride_Rank8.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutLeft_Rank1.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutLeft_Rank2.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutLeft_Rank3.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutLeft_Rank4.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutLeft_Rank5.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutLeft_Rank8.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutRight_Rank1.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutRight_Rank2.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutRight_Rank3.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutRight_Rank4.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutRight_Rank5.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutRight_Rank8.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutStride_Rank1.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutStride_Rank2.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutStride_Rank3.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutStride_Rank4.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutStride_Rank5.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutStride_Rank8.cpp +PARENT_SCOPE) diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutLeft_Rank1.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutLeft_Rank1.cpp new file mode 100644 index 0000000000000000000000000000000000000000..905c97c54e1759d94df14bec1d9f0202d5b8609c --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutLeft_Rank1.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double*,LayoutLeft,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double*,LayoutLeft,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double*,LayoutLeft,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(double*,LayoutLeft,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutLeft_Rank2.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutLeft_Rank2.cpp new file mode 100644 index 0000000000000000000000000000000000000000..a7632852cec2bb3af415a3756bf2d9c1fcb9b35d --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutLeft_Rank2.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double**,LayoutLeft,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double**,LayoutLeft,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double**,LayoutLeft,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(double**,LayoutLeft,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutLeft_Rank3.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutLeft_Rank3.cpp new file mode 100644 index 0000000000000000000000000000000000000000..cff22240cfcc7adaef7a1bd947678054b823b518 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutLeft_Rank3.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double***,LayoutLeft,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double***,LayoutLeft,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double***,LayoutLeft,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(double***,LayoutLeft,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutLeft_Rank4.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutLeft_Rank4.cpp new file mode 100644 index 0000000000000000000000000000000000000000..2b667c674fc1c770399ec26cf798f7d83061f012 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutLeft_Rank4.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double****,LayoutLeft,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double****,LayoutLeft,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double****,LayoutLeft,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(double****,LayoutLeft,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutLeft_Rank5.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutLeft_Rank5.cpp new file mode 100644 index 0000000000000000000000000000000000000000..cd1a445d81b3af6bdad240929d70531189e1f7dc --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutLeft_Rank5.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double*****,LayoutLeft,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double*****,LayoutLeft,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double*****,LayoutLeft,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(double*****,LayoutLeft,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutLeft_Rank8.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutLeft_Rank8.cpp new file mode 100644 index 0000000000000000000000000000000000000000..3d805d5134ff7ffdb2ba7604dbb4ba36ab210d08 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutLeft_Rank8.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double********,LayoutLeft,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double********,LayoutLeft,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double********,LayoutLeft,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(double********,LayoutLeft,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutRight_Rank1.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutRight_Rank1.cpp new file mode 100644 index 0000000000000000000000000000000000000000..3883d581b67ee7af447d91938c0357c74fb46835 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutRight_Rank1.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double*,LayoutRight,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double*,LayoutRight,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double*,LayoutRight,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(double*,LayoutRight,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutRight_Rank2.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutRight_Rank2.cpp new file mode 100644 index 0000000000000000000000000000000000000000..55f3e200a5be7df68884ff1bdd950c5598a1038e --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutRight_Rank2.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double**,LayoutRight,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double**,LayoutRight,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double**,LayoutRight,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(double**,LayoutRight,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutRight_Rank3.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutRight_Rank3.cpp new file mode 100644 index 0000000000000000000000000000000000000000..ed6d57260bdbdeedf45ba383c219ba317a575e6b --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutRight_Rank3.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double***,LayoutRight,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double***,LayoutRight,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double***,LayoutRight,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(double***,LayoutRight,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutRight_Rank4.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutRight_Rank4.cpp new file mode 100644 index 0000000000000000000000000000000000000000..ed1954e683cef4a7ccacd537060fdaa0fb94899a --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutRight_Rank4.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double****,LayoutRight,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double****,LayoutRight,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double****,LayoutRight,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(double****,LayoutRight,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutRight_Rank5.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutRight_Rank5.cpp new file mode 100644 index 0000000000000000000000000000000000000000..fb8dadb8d04764c33c08b948c73deedc823d827d --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutRight_Rank5.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double*****,LayoutRight,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double*****,LayoutRight,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double*****,LayoutRight,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(double*****,LayoutRight,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutRight_Rank8.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutRight_Rank8.cpp new file mode 100644 index 0000000000000000000000000000000000000000..16a0ed3e9c188fa4d76e5718402a7661b057bca6 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutRight_Rank8.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double********,LayoutRight,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double********,LayoutRight,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double********,LayoutRight,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(double********,LayoutRight,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutStride_Rank1.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutStride_Rank1.cpp new file mode 100644 index 0000000000000000000000000000000000000000..f846f94a9696800b7bed317eb65f3408c708c8fc --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutStride_Rank1.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double*,LayoutStride,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double*,LayoutStride,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double*,LayoutStride,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(double*,LayoutStride,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutStride_Rank2.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutStride_Rank2.cpp new file mode 100644 index 0000000000000000000000000000000000000000..f4b51a1d785dfcd9df5db937e778bc41341d95ea --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutStride_Rank2.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double**,LayoutStride,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double**,LayoutStride,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double**,LayoutStride,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(double**,LayoutStride,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutStride_Rank3.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutStride_Rank3.cpp new file mode 100644 index 0000000000000000000000000000000000000000..622b3119bd09c5aba2bbbc863b484415c4fbcb7d --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutStride_Rank3.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double***,LayoutStride,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double***,LayoutStride,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double***,LayoutStride,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(double***,LayoutStride,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutStride_Rank4.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutStride_Rank4.cpp new file mode 100644 index 0000000000000000000000000000000000000000..de871103dd37a3cf77770020c922c4342865404b --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutStride_Rank4.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double****,LayoutStride,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double****,LayoutStride,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double****,LayoutStride,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(double****,LayoutStride,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutStride_Rank5.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutStride_Rank5.cpp new file mode 100644 index 0000000000000000000000000000000000000000..720e075aeaf1ba8d201c768c4755a9079e28ec78 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutStride_Rank5.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double*****,LayoutStride,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double*****,LayoutStride,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double*****,LayoutStride,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(double*****,LayoutStride,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutStride_Rank8.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutStride_Rank8.cpp new file mode 100644 index 0000000000000000000000000000000000000000..4c57c457c2ef76534c7abb17582403a2877def53 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutStride_Rank8.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double********,LayoutStride,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double********,LayoutStride,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double********,LayoutStride,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(double********,LayoutStride,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutLeft_Rank1.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutLeft_Rank1.cpp new file mode 100644 index 0000000000000000000000000000000000000000..5a37da22c4508f857f7995565bbda68209560a88 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutLeft_Rank1.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float*,LayoutLeft,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float*,LayoutLeft,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float*,LayoutLeft,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(float*,LayoutLeft,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutLeft_Rank2.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutLeft_Rank2.cpp new file mode 100644 index 0000000000000000000000000000000000000000..93a96ee5540b639170da77238c8440325ecd3923 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutLeft_Rank2.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float**,LayoutLeft,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float**,LayoutLeft,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float**,LayoutLeft,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(float**,LayoutLeft,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutLeft_Rank3.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutLeft_Rank3.cpp new file mode 100644 index 0000000000000000000000000000000000000000..dcfcc8a0e32679e507656e8bb444b3b3a758f6e5 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutLeft_Rank3.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float***,LayoutLeft,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float***,LayoutLeft,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float***,LayoutLeft,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(float***,LayoutLeft,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutLeft_Rank4.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutLeft_Rank4.cpp new file mode 100644 index 0000000000000000000000000000000000000000..7082701282d6b059c101f7790f20c7fef6ef9d8e --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutLeft_Rank4.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float****,LayoutLeft,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float****,LayoutLeft,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float****,LayoutLeft,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(float****,LayoutLeft,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutLeft_Rank5.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutLeft_Rank5.cpp new file mode 100644 index 0000000000000000000000000000000000000000..cbbd7c9ef37328d681056fba9b35709ec019fa96 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutLeft_Rank5.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float*****,LayoutLeft,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float*****,LayoutLeft,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float*****,LayoutLeft,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(float*****,LayoutLeft,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutLeft_Rank8.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutLeft_Rank8.cpp new file mode 100644 index 0000000000000000000000000000000000000000..22d6fc53878af6b2fbe987cda5f7b0e556dd367e --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutLeft_Rank8.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float********,LayoutLeft,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float********,LayoutLeft,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float********,LayoutLeft,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(float********,LayoutLeft,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutRight_Rank1.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutRight_Rank1.cpp new file mode 100644 index 0000000000000000000000000000000000000000..d44e95e67eb0fbf779ee481066088f81c158413b --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutRight_Rank1.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float*,LayoutRight,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float*,LayoutRight,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float*,LayoutRight,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(float*,LayoutRight,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutRight_Rank2.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutRight_Rank2.cpp new file mode 100644 index 0000000000000000000000000000000000000000..ae79919c42a53f14fe7c02c79cf9d050ce0a0b6b --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutRight_Rank2.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float**,LayoutRight,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float**,LayoutRight,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float**,LayoutRight,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(float**,LayoutRight,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutRight_Rank3.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutRight_Rank3.cpp new file mode 100644 index 0000000000000000000000000000000000000000..0c671ad593ba55d04870ea09268574f125c385d7 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutRight_Rank3.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float***,LayoutRight,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float***,LayoutRight,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float***,LayoutRight,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(float***,LayoutRight,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutRight_Rank4.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutRight_Rank4.cpp new file mode 100644 index 0000000000000000000000000000000000000000..24dd1c8354cb5c3106b5e461ff7dcdf7e53175c4 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutRight_Rank4.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float****,LayoutRight,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float****,LayoutRight,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float****,LayoutRight,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(float****,LayoutRight,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutRight_Rank5.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutRight_Rank5.cpp new file mode 100644 index 0000000000000000000000000000000000000000..6e2de8a02eadfeb656ac51df77fda81952dda58c --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutRight_Rank5.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float*****,LayoutRight,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float*****,LayoutRight,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float*****,LayoutRight,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(float*****,LayoutRight,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutRight_Rank8.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutRight_Rank8.cpp new file mode 100644 index 0000000000000000000000000000000000000000..38840ac9e666ac214477a4bfbbaf64add24572f7 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutRight_Rank8.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float********,LayoutRight,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float********,LayoutRight,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float********,LayoutRight,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(float********,LayoutRight,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutStride_Rank1.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutStride_Rank1.cpp new file mode 100644 index 0000000000000000000000000000000000000000..bcb105628ba9afd7c242573dea3537b4c703bc2f --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutStride_Rank1.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float*,LayoutStride,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float*,LayoutStride,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float*,LayoutStride,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(float*,LayoutStride,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutStride_Rank2.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutStride_Rank2.cpp new file mode 100644 index 0000000000000000000000000000000000000000..8730f92f205e0eb95e800662f20802b39aedcbc5 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutStride_Rank2.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float**,LayoutStride,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float**,LayoutStride,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float**,LayoutStride,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(float**,LayoutStride,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutStride_Rank3.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutStride_Rank3.cpp new file mode 100644 index 0000000000000000000000000000000000000000..785996558ba88a3398c19c6f884040bdc799a950 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutStride_Rank3.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float***,LayoutStride,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float***,LayoutStride,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float***,LayoutStride,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(float***,LayoutStride,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutStride_Rank4.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutStride_Rank4.cpp new file mode 100644 index 0000000000000000000000000000000000000000..3ae193ca6538cfd34f2d577c0d93ee5b834d6d6a --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutStride_Rank4.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float****,LayoutStride,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float****,LayoutStride,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float****,LayoutStride,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(float****,LayoutStride,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutStride_Rank5.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutStride_Rank5.cpp new file mode 100644 index 0000000000000000000000000000000000000000..81f91019d6b7c2bb9648bd95d4ca8463d18e31ee --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutStride_Rank5.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float*****,LayoutStride,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float*****,LayoutStride,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float*****,LayoutStride,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(float*****,LayoutStride,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutStride_Rank8.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutStride_Rank8.cpp new file mode 100644 index 0000000000000000000000000000000000000000..d34a4870b901ebef253d4d41e06c28aeefb09236 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutStride_Rank8.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float********,LayoutStride,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float********,LayoutStride,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float********,LayoutStride,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(float********,LayoutStride,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutLeft_Rank1.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutLeft_Rank1.cpp new file mode 100644 index 0000000000000000000000000000000000000000..0da5ed177064720ab4badd869410db35a49ee3ea --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutLeft_Rank1.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t*,LayoutLeft,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t*,LayoutLeft,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t*,LayoutLeft,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int64_t*,LayoutLeft,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutLeft_Rank2.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutLeft_Rank2.cpp new file mode 100644 index 0000000000000000000000000000000000000000..444dad079bc79e880e3428e0b0919430a5a1c9e5 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutLeft_Rank2.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t**,LayoutLeft,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t**,LayoutLeft,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t**,LayoutLeft,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int64_t**,LayoutLeft,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutLeft_Rank3.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutLeft_Rank3.cpp new file mode 100644 index 0000000000000000000000000000000000000000..3f36a1d7142116aa060d05f1bf4f062b0f7d49f1 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutLeft_Rank3.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t***,LayoutLeft,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t***,LayoutLeft,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t***,LayoutLeft,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int64_t***,LayoutLeft,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutLeft_Rank4.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutLeft_Rank4.cpp new file mode 100644 index 0000000000000000000000000000000000000000..51c964b92db3a8e5cde1b99e9593465493f28aa1 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutLeft_Rank4.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t****,LayoutLeft,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t****,LayoutLeft,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t****,LayoutLeft,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int64_t****,LayoutLeft,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutLeft_Rank5.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutLeft_Rank5.cpp new file mode 100644 index 0000000000000000000000000000000000000000..1a26522ff5dc6430fb713abfb7d039213e897861 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutLeft_Rank5.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t*****,LayoutLeft,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t*****,LayoutLeft,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t*****,LayoutLeft,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int64_t*****,LayoutLeft,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutLeft_Rank8.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutLeft_Rank8.cpp new file mode 100644 index 0000000000000000000000000000000000000000..9bd9af3fe39081d2a66e77f6b6ba3e75ace98f03 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutLeft_Rank8.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t********,LayoutLeft,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t********,LayoutLeft,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t********,LayoutLeft,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int64_t********,LayoutLeft,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutRight_Rank1.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutRight_Rank1.cpp new file mode 100644 index 0000000000000000000000000000000000000000..dd5a32553543426569d83326d8b6c6cfe8e9ec26 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutRight_Rank1.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t*,LayoutRight,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t*,LayoutRight,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t*,LayoutRight,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int64_t*,LayoutRight,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutRight_Rank2.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutRight_Rank2.cpp new file mode 100644 index 0000000000000000000000000000000000000000..30a44c0a8016f9ee7c5ea75224f3505f7f26276f --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutRight_Rank2.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t**,LayoutRight,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t**,LayoutRight,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t**,LayoutRight,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int64_t**,LayoutRight,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutRight_Rank3.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutRight_Rank3.cpp new file mode 100644 index 0000000000000000000000000000000000000000..0b73280c6e4add7410f84d1d515fef6f646f100f --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutRight_Rank3.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t***,LayoutRight,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t***,LayoutRight,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t***,LayoutRight,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int64_t***,LayoutRight,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutRight_Rank4.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutRight_Rank4.cpp new file mode 100644 index 0000000000000000000000000000000000000000..3997d8ca583ec3f62af7b746ab998bf61bb11eb3 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutRight_Rank4.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t****,LayoutRight,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t****,LayoutRight,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t****,LayoutRight,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int64_t****,LayoutRight,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutRight_Rank5.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutRight_Rank5.cpp new file mode 100644 index 0000000000000000000000000000000000000000..6cbaa59223448b3df19d8647233a4aba88f26075 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutRight_Rank5.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t*****,LayoutRight,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t*****,LayoutRight,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t*****,LayoutRight,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int64_t*****,LayoutRight,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutRight_Rank8.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutRight_Rank8.cpp new file mode 100644 index 0000000000000000000000000000000000000000..351001c8d17fa4821133a14847b079a56176aa67 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutRight_Rank8.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t********,LayoutRight,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t********,LayoutRight,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t********,LayoutRight,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int64_t********,LayoutRight,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutStride_Rank1.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutStride_Rank1.cpp new file mode 100644 index 0000000000000000000000000000000000000000..d37e34af30391dc55c00274d22730db6df35548f --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutStride_Rank1.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t*,LayoutStride,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t*,LayoutStride,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t*,LayoutStride,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int64_t*,LayoutStride,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutStride_Rank2.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutStride_Rank2.cpp new file mode 100644 index 0000000000000000000000000000000000000000..7609d9478f9010b7e5fffa1dd64cd3ea907431ba --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutStride_Rank2.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t**,LayoutStride,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t**,LayoutStride,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t**,LayoutStride,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int64_t**,LayoutStride,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutStride_Rank3.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutStride_Rank3.cpp new file mode 100644 index 0000000000000000000000000000000000000000..30f0c1d882a77216fde13264c0f62b682b4efcbc --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutStride_Rank3.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t***,LayoutStride,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t***,LayoutStride,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t***,LayoutStride,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int64_t***,LayoutStride,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutStride_Rank4.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutStride_Rank4.cpp new file mode 100644 index 0000000000000000000000000000000000000000..4c4109e298f76aea84a237af60705d2601875d37 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutStride_Rank4.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t****,LayoutStride,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t****,LayoutStride,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t****,LayoutStride,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int64_t****,LayoutStride,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutStride_Rank5.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutStride_Rank5.cpp new file mode 100644 index 0000000000000000000000000000000000000000..189245d352e3db7fd8253d160bce2ad957987dca --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutStride_Rank5.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t*****,LayoutStride,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t*****,LayoutStride,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t*****,LayoutStride,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int64_t*****,LayoutStride,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutStride_Rank8.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutStride_Rank8.cpp new file mode 100644 index 0000000000000000000000000000000000000000..921a8e88c7b1718827993c4a2bc58b1a736b0a7d --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutStride_Rank8.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t********,LayoutStride,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t********,LayoutStride,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t********,LayoutStride,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int64_t********,LayoutStride,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutLeft_Rank1.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutLeft_Rank1.cpp new file mode 100644 index 0000000000000000000000000000000000000000..7e492aa25f15d162a382f4cf4cbd27e7bd7b6391 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutLeft_Rank1.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int*,LayoutLeft,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int*,LayoutLeft,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int*,LayoutLeft,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int*,LayoutLeft,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutLeft_Rank2.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutLeft_Rank2.cpp new file mode 100644 index 0000000000000000000000000000000000000000..13b1a78d7c24fbef53dd937508eb6c744ea2bb15 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutLeft_Rank2.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int**,LayoutLeft,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int**,LayoutLeft,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int**,LayoutLeft,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int**,LayoutLeft,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutLeft_Rank3.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutLeft_Rank3.cpp new file mode 100644 index 0000000000000000000000000000000000000000..03fa72c21cfd2a923b679cbec4cf80bf436fa34e --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutLeft_Rank3.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int***,LayoutLeft,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int***,LayoutLeft,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int***,LayoutLeft,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int***,LayoutLeft,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutLeft_Rank4.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutLeft_Rank4.cpp new file mode 100644 index 0000000000000000000000000000000000000000..10a46bcd9d9787583f26c27d96f134953974800c --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutLeft_Rank4.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int****,LayoutLeft,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int****,LayoutLeft,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int****,LayoutLeft,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int****,LayoutLeft,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutLeft_Rank5.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutLeft_Rank5.cpp new file mode 100644 index 0000000000000000000000000000000000000000..4c23c7e796429f775373b73163b96ef5a8cb2ff7 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutLeft_Rank5.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int*****,LayoutLeft,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int*****,LayoutLeft,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int*****,LayoutLeft,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int*****,LayoutLeft,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutLeft_Rank8.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutLeft_Rank8.cpp new file mode 100644 index 0000000000000000000000000000000000000000..1bc7ab41f784e575e7f4eef67dd709d7844737d9 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutLeft_Rank8.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int********,LayoutLeft,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int********,LayoutLeft,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int********,LayoutLeft,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int********,LayoutLeft,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutRight_Rank1.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutRight_Rank1.cpp new file mode 100644 index 0000000000000000000000000000000000000000..0206838af6b1ec64f37ccbd9f1bb5c223ae329de --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutRight_Rank1.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int*,LayoutRight,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int*,LayoutRight,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int*,LayoutRight,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int*,LayoutRight,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutRight_Rank2.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutRight_Rank2.cpp new file mode 100644 index 0000000000000000000000000000000000000000..78b67a4a2a682dbc65d26c73e2721a88ec89e409 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutRight_Rank2.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int**,LayoutRight,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int**,LayoutRight,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int**,LayoutRight,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int**,LayoutRight,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutRight_Rank3.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutRight_Rank3.cpp new file mode 100644 index 0000000000000000000000000000000000000000..564f530d9badbe2ac387751d1d93d86533ea5323 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutRight_Rank3.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int***,LayoutRight,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int***,LayoutRight,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int***,LayoutRight,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int***,LayoutRight,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutRight_Rank4.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutRight_Rank4.cpp new file mode 100644 index 0000000000000000000000000000000000000000..b5ae4ae52a39d2da5b70f5a14c5e965dbbb8aadc --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutRight_Rank4.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int****,LayoutRight,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int****,LayoutRight,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int****,LayoutRight,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int****,LayoutRight,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutRight_Rank5.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutRight_Rank5.cpp new file mode 100644 index 0000000000000000000000000000000000000000..b2c91a1aa12af806ef7ac96f664b63e47c5a6368 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutRight_Rank5.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int*****,LayoutRight,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int*****,LayoutRight,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int*****,LayoutRight,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int*****,LayoutRight,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutRight_Rank8.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutRight_Rank8.cpp new file mode 100644 index 0000000000000000000000000000000000000000..18e3f2b9b9b9039b51a314a39bb38340ae1b8209 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutRight_Rank8.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int********,LayoutRight,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int********,LayoutRight,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int********,LayoutRight,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int********,LayoutRight,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutStride_Rank1.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutStride_Rank1.cpp new file mode 100644 index 0000000000000000000000000000000000000000..e3d08c6e385e1d5de36d59842b7fd5df1cf12aaa --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutStride_Rank1.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int*,LayoutStride,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int*,LayoutStride,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int*,LayoutStride,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int*,LayoutStride,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutStride_Rank2.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutStride_Rank2.cpp new file mode 100644 index 0000000000000000000000000000000000000000..5001fc278144cfc71b49095dc76fe4c75704638e --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutStride_Rank2.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int**,LayoutStride,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int**,LayoutStride,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int**,LayoutStride,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int**,LayoutStride,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutStride_Rank3.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutStride_Rank3.cpp new file mode 100644 index 0000000000000000000000000000000000000000..fd45308d150c355f5e6a45be28730af89ca1ad90 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutStride_Rank3.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int***,LayoutStride,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int***,LayoutStride,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int***,LayoutStride,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int***,LayoutStride,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutStride_Rank4.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutStride_Rank4.cpp new file mode 100644 index 0000000000000000000000000000000000000000..d2fca731512938b25a5b64a9a3cf17161dbc5170 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutStride_Rank4.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int****,LayoutStride,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int****,LayoutStride,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int****,LayoutStride,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int****,LayoutStride,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutStride_Rank5.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutStride_Rank5.cpp new file mode 100644 index 0000000000000000000000000000000000000000..c7fafd4aec1e4ee14d7f8b267459475d717f0f5c --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutStride_Rank5.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int*****,LayoutStride,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int*****,LayoutStride,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int*****,LayoutStride,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int*****,LayoutStride,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutStride_Rank8.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutStride_Rank8.cpp new file mode 100644 index 0000000000000000000000000000000000000000..046aafa6ad2c73d9f4f9be1c692bfc59eb93dcab --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutStride_Rank8.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int********,LayoutStride,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int********,LayoutStride,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int********,LayoutStride,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int********,LayoutStride,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutLeft_Rank1.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutLeft_Rank1.cpp new file mode 100644 index 0000000000000000000000000000000000000000..60f78b7a570cb4bd95dbcbbabc51f912a3c4d949 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutLeft_Rank1.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double*,LayoutLeft,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double*,LayoutLeft,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double*,LayoutLeft,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(double*,LayoutLeft,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutLeft_Rank2.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutLeft_Rank2.cpp new file mode 100644 index 0000000000000000000000000000000000000000..304a5afc0d616ef1afd673b99799455f2b4ffdd8 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutLeft_Rank2.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double**,LayoutLeft,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double**,LayoutLeft,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double**,LayoutLeft,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(double**,LayoutLeft,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutLeft_Rank3.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutLeft_Rank3.cpp new file mode 100644 index 0000000000000000000000000000000000000000..8aeaf8a1f8258cb77843b95500e9892c360588e4 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutLeft_Rank3.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double***,LayoutLeft,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double***,LayoutLeft,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double***,LayoutLeft,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(double***,LayoutLeft,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutLeft_Rank4.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutLeft_Rank4.cpp new file mode 100644 index 0000000000000000000000000000000000000000..26ff7aefede90891d2474789c329fbba299bf5e6 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutLeft_Rank4.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double****,LayoutLeft,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double****,LayoutLeft,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double****,LayoutLeft,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(double****,LayoutLeft,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutLeft_Rank5.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutLeft_Rank5.cpp new file mode 100644 index 0000000000000000000000000000000000000000..518d000eeac14f57da8fa613226f5a120970ec20 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutLeft_Rank5.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double*****,LayoutLeft,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double*****,LayoutLeft,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double*****,LayoutLeft,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(double*****,LayoutLeft,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutLeft_Rank8.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutLeft_Rank8.cpp new file mode 100644 index 0000000000000000000000000000000000000000..36b3b4fab8ca31dce0ae50849cb20fc5d37a2af2 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutLeft_Rank8.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double********,LayoutLeft,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double********,LayoutLeft,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double********,LayoutLeft,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(double********,LayoutLeft,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutRight_Rank1.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutRight_Rank1.cpp new file mode 100644 index 0000000000000000000000000000000000000000..df5c890a49483237ed3e03216553498cc119d8db --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutRight_Rank1.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double*,LayoutRight,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double*,LayoutRight,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double*,LayoutRight,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(double*,LayoutRight,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutRight_Rank2.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutRight_Rank2.cpp new file mode 100644 index 0000000000000000000000000000000000000000..b120215692e5bc829bdf12e8b7498a6a5488842b --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutRight_Rank2.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double**,LayoutRight,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double**,LayoutRight,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double**,LayoutRight,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(double**,LayoutRight,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutRight_Rank3.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutRight_Rank3.cpp new file mode 100644 index 0000000000000000000000000000000000000000..9b5e4c2e5fa906a9ba8cd4f8c9903fabc771f13a --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutRight_Rank3.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double***,LayoutRight,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double***,LayoutRight,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double***,LayoutRight,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(double***,LayoutRight,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutRight_Rank4.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutRight_Rank4.cpp new file mode 100644 index 0000000000000000000000000000000000000000..74ad489303e38c50298e7f8acb6fc02dd20dc730 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutRight_Rank4.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double****,LayoutRight,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double****,LayoutRight,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double****,LayoutRight,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(double****,LayoutRight,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutRight_Rank5.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutRight_Rank5.cpp new file mode 100644 index 0000000000000000000000000000000000000000..bc9dbc65c1d09c9e86924da12298dbee44eedeb7 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutRight_Rank5.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double*****,LayoutRight,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double*****,LayoutRight,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double*****,LayoutRight,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(double*****,LayoutRight,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutRight_Rank8.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutRight_Rank8.cpp new file mode 100644 index 0000000000000000000000000000000000000000..fbd98c8011cdc9e96a155d5c288e0de828eb7960 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutRight_Rank8.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double********,LayoutRight,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double********,LayoutRight,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double********,LayoutRight,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(double********,LayoutRight,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutStride_Rank1.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutStride_Rank1.cpp new file mode 100644 index 0000000000000000000000000000000000000000..d52c5306d0655716938c7156927e65a9ba8113e7 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutStride_Rank1.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double*,LayoutStride,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double*,LayoutStride,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double*,LayoutStride,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(double*,LayoutStride,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutStride_Rank2.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutStride_Rank2.cpp new file mode 100644 index 0000000000000000000000000000000000000000..5cc29daaca5d0b7d06cdd35532099320f5f631cc --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutStride_Rank2.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double**,LayoutStride,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double**,LayoutStride,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double**,LayoutStride,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(double**,LayoutStride,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutStride_Rank3.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutStride_Rank3.cpp new file mode 100644 index 0000000000000000000000000000000000000000..7e63d802365990194184476652d8684a1c84b11a --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutStride_Rank3.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double***,LayoutStride,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double***,LayoutStride,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double***,LayoutStride,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(double***,LayoutStride,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutStride_Rank4.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutStride_Rank4.cpp new file mode 100644 index 0000000000000000000000000000000000000000..11447c11b5021ef43cac8518bae26da81ef806a0 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutStride_Rank4.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double****,LayoutStride,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double****,LayoutStride,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double****,LayoutStride,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(double****,LayoutStride,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutStride_Rank5.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutStride_Rank5.cpp new file mode 100644 index 0000000000000000000000000000000000000000..bafe266044030e224e4099f83593e23ff8f8e76a --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutStride_Rank5.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double*****,LayoutStride,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double*****,LayoutStride,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double*****,LayoutStride,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(double*****,LayoutStride,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutStride_Rank8.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutStride_Rank8.cpp new file mode 100644 index 0000000000000000000000000000000000000000..e4ef20c3707ffbe8f135ba75657395842c1a43d1 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutStride_Rank8.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double********,LayoutStride,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double********,LayoutStride,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double********,LayoutStride,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(double********,LayoutStride,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutLeft_Rank1.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutLeft_Rank1.cpp new file mode 100644 index 0000000000000000000000000000000000000000..fb00c3bfd33715fe4e18423057b58108fb44b9fe --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutLeft_Rank1.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float*,LayoutLeft,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float*,LayoutLeft,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float*,LayoutLeft,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(float*,LayoutLeft,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutLeft_Rank2.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutLeft_Rank2.cpp new file mode 100644 index 0000000000000000000000000000000000000000..12718353e8a67aade7e3ac394bf66c763591d9da --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutLeft_Rank2.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float**,LayoutLeft,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float**,LayoutLeft,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float**,LayoutLeft,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(float**,LayoutLeft,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutLeft_Rank3.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutLeft_Rank3.cpp new file mode 100644 index 0000000000000000000000000000000000000000..c9ab75062d39cd51812f90c444592c9c17e5aaf0 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutLeft_Rank3.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float***,LayoutLeft,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float***,LayoutLeft,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float***,LayoutLeft,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(float***,LayoutLeft,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutLeft_Rank4.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutLeft_Rank4.cpp new file mode 100644 index 0000000000000000000000000000000000000000..71380c21a2d8db7edddd3d05446f3049a80dd57b --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutLeft_Rank4.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float****,LayoutLeft,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float****,LayoutLeft,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float****,LayoutLeft,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(float****,LayoutLeft,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutLeft_Rank5.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutLeft_Rank5.cpp new file mode 100644 index 0000000000000000000000000000000000000000..9787086a807c3e6912d796ff3710b3e4983de0ba --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutLeft_Rank5.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float*****,LayoutLeft,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float*****,LayoutLeft,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float*****,LayoutLeft,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(float*****,LayoutLeft,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutLeft_Rank8.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutLeft_Rank8.cpp new file mode 100644 index 0000000000000000000000000000000000000000..81072d77cb4ceaa588ae989740bacc8901b7e4e0 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutLeft_Rank8.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float********,LayoutLeft,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float********,LayoutLeft,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float********,LayoutLeft,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(float********,LayoutLeft,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutRight_Rank1.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutRight_Rank1.cpp new file mode 100644 index 0000000000000000000000000000000000000000..363b05baceb7b4c7f4b11b073cac62c277e9a45c --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutRight_Rank1.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float*,LayoutRight,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float*,LayoutRight,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float*,LayoutRight,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(float*,LayoutRight,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutRight_Rank2.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutRight_Rank2.cpp new file mode 100644 index 0000000000000000000000000000000000000000..ce1bc89e01dab7cfabe328963c068a9f370c2296 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutRight_Rank2.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float**,LayoutRight,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float**,LayoutRight,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float**,LayoutRight,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(float**,LayoutRight,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutRight_Rank3.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutRight_Rank3.cpp new file mode 100644 index 0000000000000000000000000000000000000000..4af590818c0cbaacf501531824f2757d22565591 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutRight_Rank3.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float***,LayoutRight,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float***,LayoutRight,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float***,LayoutRight,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(float***,LayoutRight,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutRight_Rank4.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutRight_Rank4.cpp new file mode 100644 index 0000000000000000000000000000000000000000..ad399eff7692b671568125aacc50f2d5479287fc --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutRight_Rank4.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float****,LayoutRight,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float****,LayoutRight,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float****,LayoutRight,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(float****,LayoutRight,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutRight_Rank5.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutRight_Rank5.cpp new file mode 100644 index 0000000000000000000000000000000000000000..661edef66846942afa164445a9b7c2f34b50eb6b --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutRight_Rank5.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float*****,LayoutRight,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float*****,LayoutRight,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float*****,LayoutRight,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(float*****,LayoutRight,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutRight_Rank8.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutRight_Rank8.cpp new file mode 100644 index 0000000000000000000000000000000000000000..48cb4a34b10d626efea176fb015b37112bc264f6 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutRight_Rank8.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float********,LayoutRight,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float********,LayoutRight,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float********,LayoutRight,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(float********,LayoutRight,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutStride_Rank1.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutStride_Rank1.cpp new file mode 100644 index 0000000000000000000000000000000000000000..d2f88bb243acfc6b0a241c81164aa9b40e3dcc90 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutStride_Rank1.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float*,LayoutStride,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float*,LayoutStride,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float*,LayoutStride,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(float*,LayoutStride,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutStride_Rank2.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutStride_Rank2.cpp new file mode 100644 index 0000000000000000000000000000000000000000..58ce6f19110e8d5ead4acb9d222bfb8877dd9bf8 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutStride_Rank2.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float**,LayoutStride,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float**,LayoutStride,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float**,LayoutStride,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(float**,LayoutStride,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutStride_Rank3.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutStride_Rank3.cpp new file mode 100644 index 0000000000000000000000000000000000000000..bc4efab1e444444b3416741c810e7835502af184 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutStride_Rank3.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float***,LayoutStride,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float***,LayoutStride,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float***,LayoutStride,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(float***,LayoutStride,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutStride_Rank4.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutStride_Rank4.cpp new file mode 100644 index 0000000000000000000000000000000000000000..6225cf97208034d75345996617c865d90dc4158c --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutStride_Rank4.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float****,LayoutStride,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float****,LayoutStride,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float****,LayoutStride,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(float****,LayoutStride,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutStride_Rank5.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutStride_Rank5.cpp new file mode 100644 index 0000000000000000000000000000000000000000..e50472d85090980481b1dfadb0f55371ed1aeb85 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutStride_Rank5.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float*****,LayoutStride,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float*****,LayoutStride,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float*****,LayoutStride,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(float*****,LayoutStride,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutStride_Rank8.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutStride_Rank8.cpp new file mode 100644 index 0000000000000000000000000000000000000000..5ad427acc59e0d31e9848578e72c64a5ef9726a4 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutStride_Rank8.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float********,LayoutStride,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float********,LayoutStride,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float********,LayoutStride,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(float********,LayoutStride,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutLeft_Rank1.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutLeft_Rank1.cpp new file mode 100644 index 0000000000000000000000000000000000000000..4ae2437fc8715ceab8e1a07db3d9f4fc14bf7ddd --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutLeft_Rank1.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t*,LayoutLeft,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t*,LayoutLeft,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t*,LayoutLeft,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int64_t*,LayoutLeft,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutLeft_Rank2.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutLeft_Rank2.cpp new file mode 100644 index 0000000000000000000000000000000000000000..02a2b8e1d93de4a7ded9791663ea484a9b0f9ab0 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutLeft_Rank2.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t**,LayoutLeft,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t**,LayoutLeft,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t**,LayoutLeft,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int64_t**,LayoutLeft,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutLeft_Rank3.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutLeft_Rank3.cpp new file mode 100644 index 0000000000000000000000000000000000000000..ff693c9b4f66539843243095fee1441584e5fb3c --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutLeft_Rank3.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t***,LayoutLeft,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t***,LayoutLeft,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t***,LayoutLeft,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int64_t***,LayoutLeft,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutLeft_Rank4.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutLeft_Rank4.cpp new file mode 100644 index 0000000000000000000000000000000000000000..d96960d4a79c5e09d9ebc9157e365f7cee50e4e6 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutLeft_Rank4.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t****,LayoutLeft,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t****,LayoutLeft,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t****,LayoutLeft,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int64_t****,LayoutLeft,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutLeft_Rank5.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutLeft_Rank5.cpp new file mode 100644 index 0000000000000000000000000000000000000000..05c3ef68ebfb29c5860a610cc06cb0c4819ee929 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutLeft_Rank5.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t*****,LayoutLeft,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t*****,LayoutLeft,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t*****,LayoutLeft,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int64_t*****,LayoutLeft,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutLeft_Rank8.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutLeft_Rank8.cpp new file mode 100644 index 0000000000000000000000000000000000000000..d96f47ece0fd642453f4ef101b2951286994ce15 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutLeft_Rank8.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t********,LayoutLeft,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t********,LayoutLeft,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t********,LayoutLeft,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int64_t********,LayoutLeft,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutRight_Rank1.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutRight_Rank1.cpp new file mode 100644 index 0000000000000000000000000000000000000000..208933899e6d3506f784c8129eddbf850b048b82 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutRight_Rank1.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t*,LayoutRight,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t*,LayoutRight,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t*,LayoutRight,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int64_t*,LayoutRight,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutRight_Rank2.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutRight_Rank2.cpp new file mode 100644 index 0000000000000000000000000000000000000000..aa7d9b8f15883ec27ec3148a219b9838302f9e8f --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutRight_Rank2.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t**,LayoutRight,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t**,LayoutRight,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t**,LayoutRight,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int64_t**,LayoutRight,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutRight_Rank3.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutRight_Rank3.cpp new file mode 100644 index 0000000000000000000000000000000000000000..e43a1783fd4b04228a9234551d9fd9d4bbce579c --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutRight_Rank3.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t***,LayoutRight,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t***,LayoutRight,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t***,LayoutRight,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int64_t***,LayoutRight,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutRight_Rank4.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutRight_Rank4.cpp new file mode 100644 index 0000000000000000000000000000000000000000..67060748197f3a5d4664e9b699558dea9a28ecef --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutRight_Rank4.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t****,LayoutRight,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t****,LayoutRight,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t****,LayoutRight,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int64_t****,LayoutRight,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutRight_Rank5.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutRight_Rank5.cpp new file mode 100644 index 0000000000000000000000000000000000000000..cd7082dcb3a87c06e227339a50631aad11dd754e --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutRight_Rank5.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t*****,LayoutRight,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t*****,LayoutRight,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t*****,LayoutRight,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int64_t*****,LayoutRight,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutRight_Rank8.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutRight_Rank8.cpp new file mode 100644 index 0000000000000000000000000000000000000000..8735d5860501f08d47916ddf4092a24c589ef8d7 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutRight_Rank8.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t********,LayoutRight,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t********,LayoutRight,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t********,LayoutRight,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int64_t********,LayoutRight,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutStride_Rank1.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutStride_Rank1.cpp new file mode 100644 index 0000000000000000000000000000000000000000..ec371dcba7f93698618042cec625b2f42ab97b3d --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutStride_Rank1.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t*,LayoutStride,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t*,LayoutStride,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t*,LayoutStride,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int64_t*,LayoutStride,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutStride_Rank2.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutStride_Rank2.cpp new file mode 100644 index 0000000000000000000000000000000000000000..354da997949538e319b6cc1ce8fd6f62ca104acd --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutStride_Rank2.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t**,LayoutStride,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t**,LayoutStride,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t**,LayoutStride,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int64_t**,LayoutStride,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutStride_Rank3.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutStride_Rank3.cpp new file mode 100644 index 0000000000000000000000000000000000000000..bbc32aba039b4a98c9900f30815ca71e0b0caa6d --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutStride_Rank3.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t***,LayoutStride,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t***,LayoutStride,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t***,LayoutStride,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int64_t***,LayoutStride,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutStride_Rank4.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutStride_Rank4.cpp new file mode 100644 index 0000000000000000000000000000000000000000..addbbb291aad2e5b7dbe9de37e88830d3090aaf3 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutStride_Rank4.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t****,LayoutStride,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t****,LayoutStride,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t****,LayoutStride,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int64_t****,LayoutStride,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutStride_Rank5.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutStride_Rank5.cpp new file mode 100644 index 0000000000000000000000000000000000000000..dbebda1594b8b93efb279866e7a8955fd1523766 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutStride_Rank5.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t*****,LayoutStride,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t*****,LayoutStride,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t*****,LayoutStride,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int64_t*****,LayoutStride,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutStride_Rank8.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutStride_Rank8.cpp new file mode 100644 index 0000000000000000000000000000000000000000..f8a89b4226d10b85e1380d5c592876580c148ffd --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutStride_Rank8.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t********,LayoutStride,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t********,LayoutStride,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t********,LayoutStride,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int64_t********,LayoutStride,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutLeft_Rank1.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutLeft_Rank1.cpp new file mode 100644 index 0000000000000000000000000000000000000000..7f0b9fc346b085bb61571565f4f8ca82c8117204 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutLeft_Rank1.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int*,LayoutLeft,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int*,LayoutLeft,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int*,LayoutLeft,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int*,LayoutLeft,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutLeft_Rank2.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutLeft_Rank2.cpp new file mode 100644 index 0000000000000000000000000000000000000000..4a31e60a3a0e3034ae46674d250897eac8f4bc40 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutLeft_Rank2.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int**,LayoutLeft,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int**,LayoutLeft,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int**,LayoutLeft,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int**,LayoutLeft,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutLeft_Rank3.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutLeft_Rank3.cpp new file mode 100644 index 0000000000000000000000000000000000000000..e876da3a6c731264e3c6d54a2aeda51259cba484 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutLeft_Rank3.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int***,LayoutLeft,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int***,LayoutLeft,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int***,LayoutLeft,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int***,LayoutLeft,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutLeft_Rank4.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutLeft_Rank4.cpp new file mode 100644 index 0000000000000000000000000000000000000000..a7ee2c554d3bcfd0cebc03ab476b5feb38b41ae9 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutLeft_Rank4.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int****,LayoutLeft,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int****,LayoutLeft,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int****,LayoutLeft,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int****,LayoutLeft,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutLeft_Rank5.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutLeft_Rank5.cpp new file mode 100644 index 0000000000000000000000000000000000000000..4769c235bcfacf59e24433d52e2ef3e2ce2d03c7 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutLeft_Rank5.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int*****,LayoutLeft,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int*****,LayoutLeft,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int*****,LayoutLeft,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int*****,LayoutLeft,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutLeft_Rank8.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutLeft_Rank8.cpp new file mode 100644 index 0000000000000000000000000000000000000000..3ac618b5dda64937008193e7fff84c30ab851a37 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutLeft_Rank8.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int********,LayoutLeft,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int********,LayoutLeft,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int********,LayoutLeft,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int********,LayoutLeft,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutRight_Rank1.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutRight_Rank1.cpp new file mode 100644 index 0000000000000000000000000000000000000000..825bee722ff20ae3d19de31b87ecdf85f4d6dc1a --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutRight_Rank1.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int*,LayoutRight,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int*,LayoutRight,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int*,LayoutRight,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int*,LayoutRight,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutRight_Rank2.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutRight_Rank2.cpp new file mode 100644 index 0000000000000000000000000000000000000000..44e24e57f37fe9e73be969df685464bb5420a914 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutRight_Rank2.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int**,LayoutRight,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int**,LayoutRight,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int**,LayoutRight,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int**,LayoutRight,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutRight_Rank3.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutRight_Rank3.cpp new file mode 100644 index 0000000000000000000000000000000000000000..0b18c7e5c027f311b99b23da563b4e2b6eb10b93 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutRight_Rank3.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int***,LayoutRight,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int***,LayoutRight,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int***,LayoutRight,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int***,LayoutRight,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutRight_Rank4.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutRight_Rank4.cpp new file mode 100644 index 0000000000000000000000000000000000000000..951d770305cff8d2567a9cfd8bf8a561c2a78a59 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutRight_Rank4.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int****,LayoutRight,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int****,LayoutRight,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int****,LayoutRight,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int****,LayoutRight,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutRight_Rank5.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutRight_Rank5.cpp new file mode 100644 index 0000000000000000000000000000000000000000..a0e80d764d23f2c0b9f19d9cf856d456b17f7dd5 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutRight_Rank5.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int*****,LayoutRight,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int*****,LayoutRight,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int*****,LayoutRight,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int*****,LayoutRight,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutRight_Rank8.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutRight_Rank8.cpp new file mode 100644 index 0000000000000000000000000000000000000000..d8cd0155affe169534c46ebb6d24bbb49f182259 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutRight_Rank8.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int********,LayoutRight,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int********,LayoutRight,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int********,LayoutRight,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int********,LayoutRight,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutStride_Rank1.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutStride_Rank1.cpp new file mode 100644 index 0000000000000000000000000000000000000000..c4bd8a043a08c8c140f82ace7ba3e9be9b5bcad2 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutStride_Rank1.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int*,LayoutStride,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int*,LayoutStride,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int*,LayoutStride,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int*,LayoutStride,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutStride_Rank2.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutStride_Rank2.cpp new file mode 100644 index 0000000000000000000000000000000000000000..566eb71e4d22ba85a36946fec6743d4078b2e5dd --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutStride_Rank2.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int**,LayoutStride,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int**,LayoutStride,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int**,LayoutStride,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int**,LayoutStride,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutStride_Rank3.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutStride_Rank3.cpp new file mode 100644 index 0000000000000000000000000000000000000000..4b99a8fd0c74affa1cfc9cad6a24d7e80a138680 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutStride_Rank3.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int***,LayoutStride,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int***,LayoutStride,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int***,LayoutStride,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int***,LayoutStride,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutStride_Rank4.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutStride_Rank4.cpp new file mode 100644 index 0000000000000000000000000000000000000000..6cf55bb5b42eb257390be9234325372c210aa183 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutStride_Rank4.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int****,LayoutStride,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int****,LayoutStride,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int****,LayoutStride,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int****,LayoutStride,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutStride_Rank5.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutStride_Rank5.cpp new file mode 100644 index 0000000000000000000000000000000000000000..932a322bac0c41121ee011632a23a464d0014a09 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutStride_Rank5.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int*****,LayoutStride,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int*****,LayoutStride,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int*****,LayoutStride,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int*****,LayoutStride,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutStride_Rank8.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutStride_Rank8.cpp new file mode 100644 index 0000000000000000000000000000000000000000..f46a156a9332d0c33b51f0d35d6b58c0a1b10015 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutStride_Rank8.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int********,LayoutStride,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int********,LayoutStride,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int********,LayoutStride,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int********,LayoutStride,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Makefile.eti_HPX b/lib/kokkos/core/src/eti/HPX/Makefile.eti_HPX new file mode 100644 index 0000000000000000000000000000000000000000..904f32fb825c91d14589f4f273a6218c87a9fca6 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Makefile.eti_HPX @@ -0,0 +1,288 @@ +Kokkos_HPX_ViewCopyETIInst_int_int_LayoutLeft_Rank1.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_ETI_PATH)/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutLeft_Rank1.cpp + $(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_ETI_PATH)/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutLeft_Rank1.cpp +Kokkos_HPX_ViewCopyETIInst_int_int_LayoutLeft_Rank2.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_ETI_PATH)/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutLeft_Rank2.cpp + $(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_ETI_PATH)/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutLeft_Rank2.cpp +Kokkos_HPX_ViewCopyETIInst_int_int_LayoutLeft_Rank3.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_ETI_PATH)/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutLeft_Rank3.cpp + $(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_ETI_PATH)/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutLeft_Rank3.cpp +Kokkos_HPX_ViewCopyETIInst_int_int_LayoutLeft_Rank4.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_ETI_PATH)/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutLeft_Rank4.cpp + $(CXX) $(KOKKOS_CPPFLAGS) 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$(KOKKOS_ETI_PATH)/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutRight_Rank3.cpp + $(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_ETI_PATH)/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutRight_Rank3.cpp +Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutRight_Rank4.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_ETI_PATH)/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutRight_Rank4.cpp + $(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_ETI_PATH)/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutRight_Rank4.cpp +Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutRight_Rank5.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_ETI_PATH)/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutRight_Rank5.cpp + $(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_ETI_PATH)/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutRight_Rank5.cpp +Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutRight_Rank8.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_ETI_PATH)/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutRight_Rank8.cpp + $(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_ETI_PATH)/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutRight_Rank8.cpp +Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutStride_Rank1.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_ETI_PATH)/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutStride_Rank1.cpp + $(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_ETI_PATH)/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutStride_Rank1.cpp +Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutStride_Rank2.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_ETI_PATH)/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutStride_Rank2.cpp + $(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_ETI_PATH)/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutStride_Rank2.cpp +Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutStride_Rank3.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_ETI_PATH)/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutStride_Rank3.cpp + $(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_ETI_PATH)/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutStride_Rank3.cpp +Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutStride_Rank4.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_ETI_PATH)/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutStride_Rank4.cpp + $(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_ETI_PATH)/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutStride_Rank4.cpp +Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutStride_Rank5.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_ETI_PATH)/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutStride_Rank5.cpp + $(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_ETI_PATH)/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutStride_Rank5.cpp +Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutStride_Rank8.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_ETI_PATH)/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutStride_Rank8.cpp + $(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_ETI_PATH)/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutStride_Rank8.cpp diff --git a/lib/kokkos/core/src/impl/Kokkos_AnalyzePolicy.hpp b/lib/kokkos/core/src/impl/Kokkos_AnalyzePolicy.hpp index d27c2e13061fc33d3bec1f1b9d3955448db70a1a..50af5ec82e41104fb8129d42f4467dd16a14d282 100644 --- a/lib/kokkos/core/src/impl/Kokkos_AnalyzePolicy.hpp +++ b/lib/kokkos/core/src/impl/Kokkos_AnalyzePolicy.hpp @@ -56,11 +56,12 @@ template < typename ExecutionSpace = void , typename IndexType = void , typename IterationPattern = void , typename LaunchBounds = void + , typename MyWorkItemProperty = Kokkos::Experimental::WorkItemProperty::None_t > struct PolicyTraitsBase { using type = PolicyTraitsBase< ExecutionSpace, Schedule, WorkTag, IndexType, - IterationPattern, LaunchBounds>; + IterationPattern, LaunchBounds, MyWorkItemProperty>; using execution_space = ExecutionSpace; using schedule_type = Schedule; @@ -68,8 +69,23 @@ struct PolicyTraitsBase using index_type = IndexType; using iteration_pattern = IterationPattern; using launch_bounds = LaunchBounds; + using work_item_property = MyWorkItemProperty; }; +template +struct SetWorkItemProperty +{ + static_assert( std::is_same::value + , "Kokkos Error: More than one work item property given" ); + using type = PolicyTraitsBase< typename PolicyBase::execution_space + , typename PolicyBase::schedule_type + , typename PolicyBase::work_tag + , typename PolicyBase::index_type + , typename PolicyBase::iteration_pattern + , typename PolicyBase::launch_bounds + , Property + >; +}; template struct SetExecutionSpace @@ -82,6 +98,7 @@ struct SetExecutionSpace , typename PolicyBase::index_type , typename PolicyBase::iteration_pattern , typename PolicyBase::launch_bounds + , typename PolicyBase::work_item_property >; }; @@ -96,6 +113,7 @@ struct SetSchedule , typename PolicyBase::index_type , typename PolicyBase::iteration_pattern , typename PolicyBase::launch_bounds + , typename PolicyBase::work_item_property >; }; @@ -110,6 +128,7 @@ struct SetWorkTag , typename PolicyBase::index_type , typename PolicyBase::iteration_pattern , typename PolicyBase::launch_bounds + , typename PolicyBase::work_item_property >; }; @@ -124,6 +143,7 @@ struct SetIndexType , IndexType , typename PolicyBase::iteration_pattern , typename PolicyBase::launch_bounds + , typename PolicyBase::work_item_property >; }; @@ -139,6 +159,7 @@ struct SetIterationPattern , typename PolicyBase::index_type , IterationPattern , typename PolicyBase::launch_bounds + , typename PolicyBase::work_item_property >; }; @@ -154,6 +175,7 @@ struct SetLaunchBounds , typename PolicyBase::index_type , typename PolicyBase::iteration_pattern , LaunchBounds + , typename PolicyBase::work_item_property >; }; @@ -170,8 +192,9 @@ struct AnalyzePolicy : public , typename std::conditional< std::is_integral::value , SetIndexType > , typename std::conditional< is_iteration_pattern::value, SetIterationPattern , typename std::conditional< is_launch_bounds::value , SetLaunchBounds + , typename std::conditional< Experimental::is_work_item_property::value, SetWorkItemProperty , SetWorkTag - >::type >::type >::type >::type >::type>::type::type + >::type >::type >::type >::type >::type>::type>::type::type , Traits... > {}; @@ -208,13 +231,15 @@ struct AnalyzePolicy , typename Base::launch_bounds >::type; + using work_item_property = typename Base::work_item_property; + using type = PolicyTraitsBase< execution_space , schedule_type , work_tag , index_type , iteration_pattern , launch_bounds - >; + , work_item_property>; }; template diff --git a/lib/kokkos/core/src/impl/Kokkos_Atomic_Compare_Exchange_Strong.hpp b/lib/kokkos/core/src/impl/Kokkos_Atomic_Compare_Exchange_Strong.hpp index 3d99b075689bd2521575a4388b7e1f3aa07a7a4c..63067c137ace503e4e8360e89b5e4bb34eaa6f37 100644 --- a/lib/kokkos/core/src/impl/Kokkos_Atomic_Compare_Exchange_Strong.hpp +++ b/lib/kokkos/core/src/impl/Kokkos_Atomic_Compare_Exchange_Strong.hpp @@ -53,6 +53,13 @@ #include #endif +#include +#include + +#if defined(KOKKOS_ENABLE_CUDA) +#include +#endif + namespace Kokkos { //---------------------------------------------------------------------------- @@ -326,7 +333,165 @@ bool atomic_compare_exchange_strong(volatile T* const dest, const T compare, con } //---------------------------------------------------------------------------- +namespace Impl { +// memory-ordered versions are in the Impl namespace + +template +KOKKOS_INLINE_FUNCTION +bool _atomic_compare_exchange_strong_fallback( + T* dest, T compare, T val, memory_order_seq_cst_t, MemoryOrderFailure +) +{ + Kokkos::memory_fence(); + auto rv = Kokkos::atomic_compare_exchange_strong( + dest, compare, val + ); + Kokkos::memory_fence(); + return rv; +} + +template +KOKKOS_INLINE_FUNCTION +bool _atomic_compare_exchange_strong_fallback( + T* dest, T compare, T val, memory_order_acquire_t, MemoryOrderFailure +) +{ + auto rv = Kokkos::atomic_compare_exchange_strong( + dest, compare, val + ); + Kokkos::memory_fence(); + return rv; +} + +template +KOKKOS_INLINE_FUNCTION +bool _atomic_compare_exchange_strong_fallback( + T* dest, T compare, T val, memory_order_release_t, MemoryOrderFailure +) +{ + Kokkos::memory_fence(); + return Kokkos::atomic_compare_exchange_strong( + dest, compare, val + ); +} + +template +KOKKOS_INLINE_FUNCTION +bool _atomic_compare_exchange_strong_fallback( + T* dest, T compare, T val, memory_order_relaxed_t, MemoryOrderFailure +) +{ + return Kokkos::atomic_compare_exchange_strong( + dest, compare, val + ); +} + +#if (defined(KOKKOS_ENABLE_GNU_ATOMICS) && !defined(__CUDA_ARCH__)) \ + || (defined(KOKKOS_ENABLE_INTEL_ATOMICS) && !defined(__CUDA_ARCH__)) \ + || defined(KOKKOS_ENABLE_CUDA_ASM_ATOMICS) + +#if defined(__CUDA_ARCH__) + #define KOKKOS_INTERNAL_INLINE_DEVICE_IF_CUDA_ARCH __inline__ __device__ +#else + #define KOKKOS_INTERNAL_INLINE_DEVICE_IF_CUDA_ARCH inline +#endif + +template +KOKKOS_INTERNAL_INLINE_DEVICE_IF_CUDA_ARCH +bool _atomic_compare_exchange_strong( + T* dest, T compare, T val, + MemoryOrderSuccess, + MemoryOrderFailure, + typename std::enable_if< + ( + sizeof(T) == 1 + || sizeof(T) == 2 + || sizeof(T) == 4 + || sizeof(T) == 8 + ) + && std::is_same< + typename MemoryOrderSuccess::memory_order, + typename std::remove_cv::type + >::value + && std::is_same< + typename MemoryOrderFailure::memory_order, + typename std::remove_cv::type + >::value, + void const** + >::type = nullptr +) { + return __atomic_compare_exchange_n( + dest, &compare, val, /* weak = */ false, + MemoryOrderSuccess::gnu_constant, + MemoryOrderFailure::gnu_constant + ); +} + +template +KOKKOS_INTERNAL_INLINE_DEVICE_IF_CUDA_ARCH +bool _atomic_compare_exchange_strong( + T* dest, T compare, T val, + MemoryOrderSuccess order_success, + MemoryOrderFailure order_failure, + typename std::enable_if< + !( + sizeof(T) == 1 + || sizeof(T) == 2 + || sizeof(T) == 4 + || sizeof(T) == 8 + ) + && std::is_same< + typename MemoryOrderSuccess::memory_order, + typename std::remove_cv::type + >::value + && std::is_same< + typename MemoryOrderFailure::memory_order, + typename std::remove_cv::type + >::value, + void const** + >::type = nullptr +) { + return _atomic_compare_exchange_fallback( + dest, compare, val, + order_success, order_failure + ); +} + +#else + +template +KOKKOS_INLINE_FUNCTION +bool _atomic_compare_exchange_strong( + T* dest, T compare, T val, + MemoryOrderSuccess order_success, + MemoryOrderFailure order_failure +) { + return _atomic_compare_exchange_strong_fallback( + dest, compare, val, order_success, order_failure + ); +} + +#endif + +// TODO static asserts in overloads that don't make sense (as listed in https://gcc.gnu.org/onlinedocs/gcc-5.2.0/gcc/_005f_005fatomic-Builtins.html) +template +KOKKOS_FORCEINLINE_FUNCTION +bool atomic_compare_exchange_strong( + T* dest, T compare, T val, + MemoryOrderSuccess order_success, + MemoryOrderFailure order_failure +) { + return _atomic_compare_exchange_strong(dest, compare, val, order_success, order_failure); +} + + +} // end namespace Impl + } // namespace Kokkos +#if defined(KOKKOS_ENABLE_CUDA) +#include +#endif + #endif diff --git a/lib/kokkos/core/src/impl/Kokkos_Atomic_Compare_Exchange_Weak.hpp b/lib/kokkos/core/src/impl/Kokkos_Atomic_Compare_Exchange_Weak.hpp new file mode 100644 index 0000000000000000000000000000000000000000..3abc8ed4b7c77137069c0356045e3e0363fdc4e6 --- /dev/null +++ b/lib/kokkos/core/src/impl/Kokkos_Atomic_Compare_Exchange_Weak.hpp @@ -0,0 +1,418 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#if defined( KOKKOS_ENABLE_RFO_PREFETCH ) +#include +#endif + +#include +#include +#ifndef KOKKOS_ATOMIC_COMPARE_EXCHANGE_WEAK_HPP +#define KOKKOS_ATOMIC_COMPARE_EXCHANGE_WEAK_HPP + +#if defined(KOKKOS_ENABLE_CUDA) +#include +#endif + +namespace Kokkos { + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- +// Cuda sm_70 or greater supports C++-like semantics directly + +#if defined( KOKKOS_ENABLE_CUDA ) + +#if defined(__CUDA_ARCH__) || defined(KOKKOS_IMPL_CUDA_CLANG_WORKAROUND) + + +#if __CUDA_ARCH__ >= 700 +// See: https://github.com/ogiroux/freestanding +# define kokkos_cuda_internal_cas_release_32(ptr, old, expected, desired) \ + asm volatile("atom.cas.release.sys.b32 %0, [%1], %2, %3;" : "=r"(old) : "l"(ptr), "r"(expected), "r"(desired) : "memory") +# define kokkos_cuda_internal_cas_acquire_32(ptr, old, expected, desired) \ + asm volatile("atom.cas.acquire.sys.b32 %0, [%1], %2, %3;" : "=r"(old) : "l"(ptr), "r"(expected), "r"(desired) : "memory") +# define kokkos_cuda_internal_cas_acq_rel_32(ptr, old, expected, desired) \ + asm volatile("atom.cas.acq_rel.sys.b32 %0, [%1], %2, %3;" : "=r"(old) : "l"(ptr), "r"(expected), "r"(desired) : "memory") +# define kokkos_cuda_internal_cas_relaxed_32(ptr, old, expected, desired) \ + asm volatile("atom.cas.relaxed.sys.b32 %0, [%1], %2, %3;" : "=r"(old) : "l"(ptr), "r"(expected), "r"(desired) : "memory") +# define kokkos_cuda_internal_fence_seq_cst() asm volatile("fence.sc.sys;" : : : "memory") +# define kokkos_cuda_internal_fence_acq_rel() asm volatile("fence.acq_rel.sys;" : : : "memory") +#else +# define kokkos_cuda_internal_fence_acq_rel() asm volatile("membar.sys;" : : : "memory") +# define kokkos_cuda_internal_fence_seq_cst() asm volatile("membar.sys;" : : : "memory") +#endif + + +// 32-bit version +template ::type = 0 +> +__inline__ __device__ +bool +atomic_compare_exchange_weak( + T volatile* const dest, + T* const expected, + T const desired, + std::memory_order success_order = std::memory_order_seq_cst, + std::memory_order failure_order = std::memory_order_seq_cst +) { + // TODO assert that success_order >= failure_order + // See: https://github.com/ogiroux/freestanding + int32_t tmp = 0; + int32_t old = 0; + memcpy(&tmp, &desired, sizeof(T)); + memcpy(&old, expected, sizeof(T)); + int32_t old_tmp = old; +#if __CUDA_ARCH__ >= 700 + switch(success_order) { + case std::memory_order_seq_cst: + // sequentially consistent is just an acquire with a seq_cst fence + kokkos_cuda_internal_fence_seq_cst(); + kokkos_cuda_internal_cas_acquire_32((T*)dest, old, old_tmp, tmp); + break; + case std::memory_order_acquire: + kokkos_cuda_internal_cas_acquire_32((T*)dest, old, old_tmp, tmp); + break; + case std::memory_order_consume: + // same as acquire on PTX compatible platforms + kokkos_cuda_internal_cas_acquire_32((T*)dest, old, old_tmp, tmp); + break; + case std::memory_order_acq_rel: + kokkos_cuda_internal_cas_acq_rel_32((T*)dest, old, old_tmp, tmp); + break; + case std::memory_order_release: + kokkos_cuda_internal_cas_release_32((T*)dest, old, old_tmp, tmp); + break; + case std::memory_order_relaxed: + kokkos_cuda_internal_cas_relaxed_32((T*)dest, old, old_tmp, tmp); + break; + }; +#else + // All of the orders that require a fence before the relaxed atomic operation: + if( + success_order == std::memory_order_release + || success_order == std::memory_order_acq_rel + ) { + kokkos_cuda_internal_fence_acq_rel(); + } + else if(success_order == std::memory_order_seq_cst) { + kokkos_cuda_internal_fence_seq_cst(); + } + // This is relaxed: + // Cuda API requires casting away volatile + atomicCAS((T*)dest, old_tmp, tmp); +#endif + bool const rv = (old == old_tmp); +#if __CUDA_ARCH__ < 700 + if(rv) { + if( + success_order == std::memory_order_acquire + || success_order == std::memory_order_consume + || success_order == std::memory_order_acq_rel + ) { + kokkos_cuda_internal_fence_acq_rel(); + } + else if(success_order == std::memory_order_seq_cst) { + kokkos_cuda_internal_fence_seq_cst(); + } + } + else { + if( + failure_order == std::memory_order_acquire + || failure_order == std::memory_order_consume + || failure_order == std::memory_order_acq_rel + ) { + kokkos_cuda_internal_fence_acq_rel(); + } + else if(failure_order == std::memory_order_seq_cst) { + kokkos_cuda_internal_fence_seq_cst(); + } + } +#endif + memcpy(expected, &old, sizeof(T)); + return rv; +} + +// 64-bit version +template ::type = 0 +> +bool +atomic_compare_exchange_weak( + T volatile* const dest, + T* const expected, + T const desired, + std::memory_order success_order = std::memory_order_seq_cst, + std::memory_order failure_order = std::memory_order_seq_cst +) { + // TODO assert that success_order >= failure_order + // See: https://github.com/ogiroux/freestanding + int64_t tmp = 0; + int64_t old = 0; + memcpy(&tmp, &desired, sizeof(T)); + memcpy(&old, expected, sizeof(T)); + int64_t old_tmp = old; +#if __CUDA_ARCH__ >= 700 + switch(success_order) { + case std::memory_order_seq_cst: + // sequentially consistent is just an acquire with a seq_cst fence + kokkos_cuda_internal_fence_seq_cst(); + kokkos_cuda_internal_cas_acquire_64((T*)dest, old, old_tmp, tmp); + break; + case std::memory_order_acquire: + kokkos_cuda_internal_cas_acquire_64((T*)dest, old, old_tmp, tmp); + break; + case std::memory_order_consume: + // same as acquire on PTX compatible platforms + kokkos_cuda_internal_cas_acquire_64((T*)dest, old, old_tmp, tmp); + break; + case std::memory_order_acq_rel: + kokkos_cuda_internal_cas_acq_rel_64((T*)dest, old, old_tmp, tmp); + break; + case std::memory_order_release: + kokkos_cuda_internal_cas_release_64((T*)dest, old, old_tmp, tmp); + break; + case std::memory_order_relaxed: + kokkos_cuda_internal_cas_relaxed_64((T*)dest, old, old_tmp, tmp); + break; + }; +#else + // Cuda API requires casting away volatile + atomicCAS((T*)dest, old_tmp, tmp); +#endif + bool const rv = (old == old_tmp); + memcpy(expected, &old, sizeof(T)); + return rv; +} + +#endif // defined(__CUDA_ARCH__) || defined(KOKKOS_IMPL_CUDA_CLANG_WORKAROUND) + +#endif // defined( KOKKOS_ENABLE_CUDA ) + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +// GCC native CAS supports int, long, unsigned int, unsigned long. +// Intel native CAS support int and long with the same interface as GCC. +#if !defined(KOKKOS_ENABLE_ROCM_ATOMICS) +#if !defined(__CUDA_ARCH__) || defined(KOKKOS_IMPL_CUDA_CLANG_WORKAROUND) +#if defined(KOKKOS_ENABLE_GNU_ATOMICS) || defined(KOKKOS_ENABLE_INTEL_ATOMICS) + +inline +int atomic_compare_exchange( volatile int * const dest, const int compare, const int val) +{ +#if defined( KOKKOS_ENABLE_RFO_PREFETCH ) + _mm_prefetch( (const char*) dest, _MM_HINT_ET0 ); +#endif + return __sync_val_compare_and_swap(dest,compare,val); +} + +inline +long atomic_compare_exchange( volatile long * const dest, const long compare, const long val ) +{ +#if defined( KOKKOS_ENABLE_RFO_PREFETCH ) + _mm_prefetch( (const char*) dest, _MM_HINT_ET0 ); +#endif + return __sync_val_compare_and_swap(dest,compare,val); +} + +#if defined( KOKKOS_ENABLE_GNU_ATOMICS ) + +// GCC supports unsigned + +inline +unsigned int atomic_compare_exchange( volatile unsigned int * const dest, const unsigned int compare, const unsigned int val ) +{ return __sync_val_compare_and_swap(dest,compare,val); } + +inline +unsigned long atomic_compare_exchange( volatile unsigned long * const dest , + const unsigned long compare , + const unsigned long val ) +{ return __sync_val_compare_and_swap(dest,compare,val); } + +#endif + +template < typename T > +inline +T atomic_compare_exchange( volatile T * const dest, const T & compare, + typename Kokkos::Impl::enable_if< sizeof(T) == sizeof(int) , const T & >::type val ) +{ + union U { + int i ; + T t ; + KOKKOS_INLINE_FUNCTION U() {}; + } tmp ; + +#if defined( KOKKOS_ENABLE_RFO_PREFETCH ) + _mm_prefetch( (const char*) dest, _MM_HINT_ET0 ); +#endif + + tmp.i = __sync_val_compare_and_swap( (int*) dest , *((int*)&compare) , *((int*)&val) ); + return tmp.t ; +} + +template < typename T > +inline +T atomic_compare_exchange( volatile T * const dest, const T & compare, + typename Kokkos::Impl::enable_if< sizeof(T) != sizeof(int) && + sizeof(T) == sizeof(long) , const T & >::type val ) +{ + union U { + long i ; + T t ; + KOKKOS_INLINE_FUNCTION U() {}; + } tmp ; + +#if defined( KOKKOS_ENABLE_RFO_PREFETCH ) + _mm_prefetch( (const char*) dest, _MM_HINT_ET0 ); +#endif + + tmp.i = __sync_val_compare_and_swap( (long*) dest , *((long*)&compare) , *((long*)&val) ); + return tmp.t ; +} + +#if defined( KOKKOS_ENABLE_ASM) && defined ( KOKKOS_ENABLE_ISA_X86_64 ) +template < typename T > +inline +T atomic_compare_exchange( volatile T * const dest, const T & compare, + typename Kokkos::Impl::enable_if< sizeof(T) != sizeof(int) && + sizeof(T) != sizeof(long) && + sizeof(T) == sizeof(Impl::cas128_t), const T & >::type val ) +{ + union U { + Impl::cas128_t i ; + T t ; + KOKKOS_INLINE_FUNCTION U() {}; + } tmp ; + +#if defined( KOKKOS_ENABLE_RFO_PREFETCH ) + _mm_prefetch( (const char*) dest, _MM_HINT_ET0 ); +#endif + + tmp.i = Impl::cas128( (Impl::cas128_t*) dest , *((Impl::cas128_t*)&compare) , *((Impl::cas128_t*)&val) ); + return tmp.t ; +} +#endif + +template < typename T > +inline +T atomic_compare_exchange( volatile T * const dest , const T compare , + typename Kokkos::Impl::enable_if< + ( sizeof(T) != 4 ) + && ( sizeof(T) != 8 ) + #if defined(KOKKOS_ENABLE_ASM) && defined ( KOKKOS_ENABLE_ISA_X86_64 ) + && ( sizeof(T) != 16 ) + #endif + , const T >::type& val ) +{ +#if defined( KOKKOS_ENABLE_RFO_PREFETCH ) + _mm_prefetch( (const char*) dest, _MM_HINT_ET0 ); +#endif + + while( !Impl::lock_address_host_space( (void*) dest ) ); + T return_val = *dest; + if( return_val == compare ) { + // Don't use the following line of code here: + // + //const T tmp = *dest = val; + // + // Instead, put each assignment in its own statement. This is + // because the overload of T::operator= for volatile *this should + // return void, not volatile T&. See Kokkos #177: + // + // https://github.com/kokkos/kokkos/issues/177 + *dest = val; + const T tmp = *dest; + #ifndef KOKKOS_COMPILER_CLANG + (void) tmp; + #endif + } + Impl::unlock_address_host_space( (void*) dest ); + return return_val; +} +//---------------------------------------------------------------------------- + +#elif defined( KOKKOS_ENABLE_OPENMP_ATOMICS ) + +template< typename T > +KOKKOS_INLINE_FUNCTION +T atomic_compare_exchange( volatile T * const dest, const T compare, const T val ) +{ + T retval; +#pragma omp critical + { + retval = dest[0]; + if ( retval == compare ) + dest[0] = val; + } + return retval; +} + +#elif defined( KOKKOS_ENABLE_SERIAL_ATOMICS ) + +template< typename T > +KOKKOS_INLINE_FUNCTION +T atomic_compare_exchange( volatile T * const dest_v, const T compare, const T val ) +{ + T* dest = const_cast(dest_v); + T retval = *dest; + if (retval == compare) *dest = val; + return retval; +} + +#endif +#endif +#endif // !defined ROCM_ATOMICS + +template +KOKKOS_INLINE_FUNCTION +bool atomic_compare_exchange_strong(volatile T* const dest, const T compare, const T val) +{ + return compare == atomic_compare_exchange(dest, compare, val); +} +//---------------------------------------------------------------------------- + +} // namespace Kokkos + +#endif + diff --git a/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Add.hpp b/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Add.hpp index d6fab811332bc4aba65118d9da96582c42db1b6c..495fd48477a872c1e8fac5b52b8a8dd079fb7787 100644 --- a/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Add.hpp +++ b/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Add.hpp @@ -90,10 +90,12 @@ __inline__ __device__ T atomic_fetch_add( volatile T * const dest , typename Kokkos::Impl::enable_if< sizeof(T) == sizeof(int) , const T >::type val ) { - union U { + // to work around a bug in the clang cuda compiler, the name here needs to be + // different from the one internal to the other overloads + union U1 { int i ; T t ; - KOKKOS_INLINE_FUNCTION U() {}; + KOKKOS_INLINE_FUNCTION U1() {}; } assume , oldval , newval ; oldval.t = *dest ; @@ -113,10 +115,12 @@ T atomic_fetch_add( volatile T * const dest , typename Kokkos::Impl::enable_if< sizeof(T) != sizeof(int) && sizeof(T) == sizeof(unsigned long long int) , const T >::type val ) { - union U { + // to work around a bug in the clang cuda compiler, the name here needs to be + // different from the one internal to the other overloads + union U2 { unsigned long long int i ; T t ; - KOKKOS_INLINE_FUNCTION U() {}; + KOKKOS_INLINE_FUNCTION U2() {}; } assume , oldval , newval ; oldval.t = *dest ; @@ -176,7 +180,7 @@ T atomic_fetch_add( volatile T * const dest , #if !defined(__CUDA_ARCH__) || defined(KOKKOS_IMPL_CUDA_CLANG_WORKAROUND) #if defined(KOKKOS_ENABLE_GNU_ATOMICS) || defined(KOKKOS_ENABLE_INTEL_ATOMICS) -#if defined( KOKKOS_ENABLE_ASM ) && defined ( KOKKOS_ENABLE_ISA_X86_64 ) +#if defined( KOKKOS_ENABLE_ASM ) && (defined(KOKKOS_ENABLE_ISA_X86_64) || defined(KOKKOS_KNL_USE_ASM_WORKAROUND)) inline int atomic_fetch_add( volatile int * dest , const int val ) { diff --git a/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Sub.hpp b/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Sub.hpp index 48dc8731ef8a6551dbcb0ce19cc0620320d0096b..7a4f95cd9960e5643382e34c95d2d4529aeaf0ef 100644 --- a/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Sub.hpp +++ b/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Sub.hpp @@ -89,7 +89,11 @@ __inline__ __device__ T atomic_fetch_sub( volatile T * const dest , typename Kokkos::Impl::enable_if< sizeof(T) == sizeof(int) , const T >::type val ) { - union { int i ; T t ; } oldval , assume , newval ; + union U { + int i ; + T t ; + KOKKOS_INLINE_FUNCTION U() {} + } oldval , assume , newval ; oldval.t = *dest ; @@ -108,7 +112,11 @@ T atomic_fetch_sub( volatile T * const dest , typename Kokkos::Impl::enable_if< sizeof(T) != sizeof(int) && sizeof(T) == sizeof(unsigned long long int) , const T >::type val ) { - union { unsigned long long int i ; T t ; } oldval , assume , newval ; + union U { + unsigned long long int i ; + T t ; + KOKKOS_INLINE_FUNCTION U() {} + } oldval , assume , newval ; oldval.t = *dest ; @@ -211,7 +219,11 @@ inline T atomic_fetch_sub( volatile T * const dest , typename Kokkos::Impl::enable_if< sizeof(T) == sizeof(int) , const T >::type val ) { - union { int i ; T t ; } assume , oldval , newval ; + union U { + int i ; + T t ; + KOKKOS_INLINE_FUNCTION U() {} + } oldval , assume , newval ; #if defined( KOKKOS_ENABLE_RFO_PREFETCH ) _mm_prefetch( (const char*) dest, _MM_HINT_ET0 ); @@ -238,7 +250,11 @@ T atomic_fetch_sub( volatile T * const dest , _mm_prefetch( (const char*) dest, _MM_HINT_ET0 ); #endif - union { long i ; T t ; } assume , oldval , newval ; + union U { + long i ; + T t ; + KOKKOS_INLINE_FUNCTION U() {} + } oldval , assume , newval ; oldval.t = *dest ; diff --git a/lib/kokkos/core/src/impl/Kokkos_Atomic_Generic.hpp b/lib/kokkos/core/src/impl/Kokkos_Atomic_Generic.hpp index a3a18166af4b2b00f6ea94aad2b6fe8a0b869da7..c1a7d803642515f321f9cd18f1f61cdee4d88585 100644 --- a/lib/kokkos/core/src/impl/Kokkos_Atomic_Generic.hpp +++ b/lib/kokkos/core/src/impl/Kokkos_Atomic_Generic.hpp @@ -156,13 +156,17 @@ T atomic_fetch_oper( const Oper& op, volatile T * const dest , typename Kokkos::Impl::enable_if< sizeof(T) != sizeof(int) && sizeof(T) == sizeof(unsigned long long int) , const T >::type val ) { - union { unsigned long long int i ; T t ; } oldval , assume , newval ; + union U { + unsigned long long int i ; + T t ; + KOKKOS_INLINE_FUNCTION U() {} + } oldval , assume , newval ; oldval.t = *dest ; do { assume.i = oldval.i ; - newval.t = Oper::apply(assume.t, val) ; + newval.t = op.apply(assume.t, val) ; oldval.i = Kokkos::atomic_compare_exchange( (unsigned long long int*)dest , assume.i , newval.i ); } while ( assume.i != oldval.i ); @@ -175,7 +179,11 @@ T atomic_oper_fetch( const Oper& op, volatile T * const dest , typename Kokkos::Impl::enable_if< sizeof(T) != sizeof(int) && sizeof(T) == sizeof(unsigned long long int) , const T >::type val ) { - union { unsigned long long int i ; T t ; } oldval , assume , newval ; + union U { + unsigned long long int i ; + T t ; + KOKKOS_INLINE_FUNCTION U() {} + } oldval , assume , newval ; oldval.t = *dest ; @@ -193,13 +201,17 @@ KOKKOS_INLINE_FUNCTION T atomic_fetch_oper( const Oper& op, volatile T * const dest , typename Kokkos::Impl::enable_if< sizeof(T) == sizeof(int) , const T >::type val ) { - union { int i ; T t ; } oldval , assume , newval ; + union U { + int i ; + T t ; + KOKKOS_INLINE_FUNCTION U() {} + } oldval , assume , newval ; oldval.t = *dest ; do { assume.i = oldval.i ; - newval.t = Oper::apply(assume.t, val) ; + newval.t = op.apply(assume.t, val) ; oldval.i = Kokkos::atomic_compare_exchange( (int*)dest , assume.i , newval.i ); } while ( assume.i != oldval.i ); @@ -211,7 +223,11 @@ KOKKOS_INLINE_FUNCTION T atomic_oper_fetch( const Oper& op, volatile T * const dest , typename Kokkos::Impl::enable_if< sizeof(T) == sizeof(int), const T >::type val ) { - union { int i ; T t ; } oldval , assume , newval ; + union U { + int i ; + T t ; + KOKKOS_INLINE_FUNCTION U() {} + } oldval , assume , newval ; oldval.t = *dest ; diff --git a/lib/kokkos/core/src/impl/Kokkos_Atomic_Load.hpp b/lib/kokkos/core/src/impl/Kokkos_Atomic_Load.hpp new file mode 100644 index 0000000000000000000000000000000000000000..2db74b9f1e90519f5000fd947ce254913dd84f89 --- /dev/null +++ b/lib/kokkos/core/src/impl/Kokkos_Atomic_Load.hpp @@ -0,0 +1,266 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2019) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#ifndef KOKKOS_IMPL_KOKKOS_ATOMIC_LOAD_HPP +#define KOKKOS_IMPL_KOKKOS_ATOMIC_LOAD_HPP + +#include +#if defined(KOKKOS_ATOMIC_HPP) + +#include + +#if defined(KOKKOS_ENABLE_CUDA) +#include +#endif + +namespace Kokkos { +namespace Impl { + +// Olivier's implementation helpfully binds to the same builtins as GNU, so +// we make this code common across multiple options +#if (defined(KOKKOS_ENABLE_GNU_ATOMICS) && !defined(__CUDA_ARCH__)) \ + || (defined(KOKKOS_ENABLE_INTEL_ATOMICS) && !defined(__CUDA_ARCH__)) \ + || defined(KOKKOS_ENABLE_CUDA_ASM_ATOMICS) + +#if defined(__CUDA_ARCH__) && defined(KOKKOS_ENABLE_CUDA_ASM_ATOMICS) + #define KOKKOS_INTERNAL_INLINE_DEVICE_IF_CUDA_ARCH __inline__ __device__ +#else + #define KOKKOS_INTERNAL_INLINE_DEVICE_IF_CUDA_ARCH inline +#endif + +template +KOKKOS_INTERNAL_INLINE_DEVICE_IF_CUDA_ARCH +T _atomic_load( + T* ptr, MemoryOrder, + typename std::enable_if< + ( + sizeof(T) == 1 + || sizeof(T) == 2 + || sizeof(T) == 4 + || sizeof(T) == 8 + ) + && std::is_same< + typename MemoryOrder::memory_order, + typename std::remove_cv::type + >::value, + void const** + >::type = nullptr +) { + return __atomic_load_n(ptr, MemoryOrder::gnu_constant); +} + +template +KOKKOS_INTERNAL_INLINE_DEVICE_IF_CUDA_ARCH +T _atomic_load( + T* ptr, MemoryOrder, + typename std::enable_if< + !( + sizeof(T) == 1 + || sizeof(T) == 2 + || sizeof(T) == 4 + || sizeof(T) == 8 + ) + && std::is_default_constructible::value + && std::is_same< + typename MemoryOrder::memory_order, + typename std::remove_cv::type + >::value, + void const** + >::type = nullptr +) { + T rv{}; + __atomic_load(ptr, &rv, MemoryOrder::gnu_constant); + return rv; +} + +#undef KOKKOS_INTERNAL_INLINE_DEVICE_IF_CUDA_ARCH + +#elif defined(__CUDA_ARCH__) + +// Not compiling for Volta or later, or Cuda ASM atomics were manually disabled + +template +__device__ __inline__ +T _relaxed_atomic_load_impl( + T* ptr, + typename std::enable_if< + ( + sizeof(T) == 1 + || sizeof(T) == 2 + || sizeof(T) == 4 + || sizeof(T) == 8 + ), + void const** + >::type = nullptr +) { + return *ptr; +} + +template +struct NoOpOper { + __device__ __inline__ + static constexpr T apply(T const&, T const&) noexcept { } +}; + +template +__device__ __inline__ +T _relaxed_atomic_load_impl( + T* ptr, + typename std::enable_if< + !( + sizeof(T) == 1 + || sizeof(T) == 2 + || sizeof(T) == 4 + || sizeof(T) == 8 + ), + void const** + >::type = nullptr +) { + T rv{}; + // TODO remove a copy operation here? + Kokkos::atomic_oper_fetch(NoOpOper{}, &rv, rv); + return rv; +} + +template +__device__ __inline__ +T _atomic_load(T* ptr, memory_order_seq_cst_t) { + Kokkos::memory_fence(); + T rv = Impl::_relaxed_atomic_load_impl(ptr); + Kokkos::memory_fence(); + return rv; +} + +template +__device__ __inline__ +T _atomic_load(T* ptr, memory_order_acquire_t) { + T rv = Impl::_relaxed_atomic_load_impl(ptr); + Kokkos::memory_fence(); + return rv; +} + +template +__device__ __inline__ +T _atomic_load(T* ptr, memory_order_relaxed_t) { + return _relaxed_atomic_load_impl(ptr); +} + +#elif defined(KOKKOS_ENABLE_OPENMP_ATOMICS) + +template +inline +T _atomic_load(T* ptr, MemoryOrder) +{ + // AFAICT, all OpenMP atomics are sequentially consistent, so memory order doesn't matter + T retval{ }; +#pragma omp atomic read + { + retval = *ptr; + } + return retval; +} + +#elif defined(KOKKOS_ENABLE_SERIAL_ATOMICS) + +template +inline +T _atomic_load(T* ptr, MemoryOrder) +{ + return *ptr; +} + +#endif // end of all atomic implementations + + +template +KOKKOS_FORCEINLINE_FUNCTION +T atomic_load(T* ptr, Impl::memory_order_seq_cst_t) { + return _atomic_load(ptr, Impl::memory_order_seq_cst); +} + +template +KOKKOS_FORCEINLINE_FUNCTION +T atomic_load(T* ptr, Impl::memory_order_acquire_t) { + return _atomic_load(ptr, Impl::memory_order_acquire); +} + +template +KOKKOS_FORCEINLINE_FUNCTION +T atomic_load(T* ptr, Impl::memory_order_relaxed_t) { + return _atomic_load(ptr, Impl::memory_order_relaxed); +} + +template +KOKKOS_FORCEINLINE_FUNCTION +T atomic_load(T* ptr, Impl::memory_order_release_t) { + static_assert( + sizeof(T) == 0, // just something that will always be false, but only on instantiation + "atomic_load with memory order release doesn't make any sense!" + ); +} + +template +KOKKOS_FORCEINLINE_FUNCTION +T atomic_load(T* ptr, Impl::memory_order_acq_rel_t) { + static_assert( + sizeof(T) == 0, // just something that will always be false, but only on instantiation + "atomic_load with memory order acq_rel doesn't make any sense!" + ); +} + +template +KOKKOS_FORCEINLINE_FUNCTION +T atomic_load(T* ptr) { + // relaxed by default! + return _atomic_load(ptr, Impl::memory_order_relaxed); +} + +} // end namespace Impl +} // end namespace Kokkos + +#if defined(KOKKOS_ENABLE_CUDA) +#include +#endif + +#endif // defined(KOKKOS_ATOMIC_HPP) +#endif //KOKKOS_IMPL_KOKKOS_ATOMIC_LOAD_HPP diff --git a/lib/kokkos/core/src/impl/Kokkos_Atomic_Memory_Order.hpp b/lib/kokkos/core/src/impl/Kokkos_Atomic_Memory_Order.hpp new file mode 100644 index 0000000000000000000000000000000000000000..7b9c08551c0fcc460ebfb046ef25ff394b2d406f --- /dev/null +++ b/lib/kokkos/core/src/impl/Kokkos_Atomic_Memory_Order.hpp @@ -0,0 +1,122 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2019) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#ifndef KOKKOS_KOKKOS_ATOMIC_MEMORY_ORDER_HPP +#define KOKKOS_KOKKOS_ATOMIC_MEMORY_ORDER_HPP + +#include + +#include + +namespace Kokkos { +namespace Impl { + +/** @file + * Provides strongly-typed analogs of the standard memory order enumerators. + * In addition to (very slightly) reducing the constant propagation burden on + * the compiler, this allows us to give compile-time errors for things that + * don't make sense, like atomic_load with memory order release. + */ + +struct memory_order_seq_cst_t { + using memory_order = memory_order_seq_cst_t; +#if defined(KOKKOS_ENABLE_GNU_ATOMICS) \ + || defined(KOKKOS_ENABLE_INTEL_ATOMICS) \ + || defined(KOKKOS_ENABLE_CUDA_ASM_ATOMICS) + static constexpr auto gnu_constant = __ATOMIC_SEQ_CST; +#endif + static constexpr auto std_constant = std::memory_order_seq_cst; +}; +constexpr memory_order_seq_cst_t memory_order_seq_cst = { }; + +struct memory_order_relaxed_t { + using memory_order = memory_order_relaxed_t; +#if defined(KOKKOS_ENABLE_GNU_ATOMICS) \ + || defined(KOKKOS_ENABLE_INTEL_ATOMICS) \ + || defined(KOKKOS_ENABLE_CUDA_ASM_ATOMICS) + static constexpr auto gnu_constant = __ATOMIC_RELAXED; +#endif + static constexpr auto std_constant = std::memory_order_relaxed; +}; +constexpr memory_order_relaxed_t memory_order_relaxed = { }; + +struct memory_order_acquire_t { + using memory_order = memory_order_acquire_t; +#if defined(KOKKOS_ENABLE_GNU_ATOMICS) \ + || defined(KOKKOS_ENABLE_INTEL_ATOMICS) \ + || defined(KOKKOS_ENABLE_CUDA_ASM_ATOMICS) + static constexpr auto gnu_constant = __ATOMIC_ACQUIRE; +#endif + static constexpr auto std_constant = std::memory_order_acquire; +}; +constexpr memory_order_acquire_t memory_order_acquire = { }; + +struct memory_order_release_t { + using memory_order = memory_order_release_t; +#if defined(KOKKOS_ENABLE_GNU_ATOMICS) \ + || defined(KOKKOS_ENABLE_INTEL_ATOMICS) \ + || defined(KOKKOS_ENABLE_CUDA_ASM_ATOMICS) + static constexpr auto gnu_constant = __ATOMIC_RELEASE; +#endif + static constexpr auto std_constant = std::memory_order_release; +}; +constexpr memory_order_release_t memory_order_release = { }; + +struct memory_order_acq_rel_t { + using memory_order = memory_order_acq_rel_t; +#if defined(KOKKOS_ENABLE_GNU_ATOMICS) \ + || defined(KOKKOS_ENABLE_INTEL_ATOMICS) \ + || defined(KOKKOS_ENABLE_CUDA_ASM_ATOMICS) + static constexpr auto gnu_constant = __ATOMIC_ACQ_REL; +#endif + static constexpr auto std_constant = std::memory_order_acq_rel; +}; +constexpr memory_order_acq_rel_t memory_order_acq_rel = { }; + + +// Intentionally omit consume (for now) + +} // end namespace Impl +} // end namespace Kokkos + +#endif //KOKKOS_KOKKOS_ATOMIC_MEMORY_ORDER_HPP diff --git a/lib/kokkos/core/src/impl/Kokkos_Atomic_Store.hpp b/lib/kokkos/core/src/impl/Kokkos_Atomic_Store.hpp new file mode 100644 index 0000000000000000000000000000000000000000..066f90480d594b008eb177d9df676367c9a76b3e --- /dev/null +++ b/lib/kokkos/core/src/impl/Kokkos_Atomic_Store.hpp @@ -0,0 +1,258 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2019) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#ifndef KOKKOS_IMPL_KOKKOS_ATOMIC_STORE_HPP +#define KOKKOS_IMPL_KOKKOS_ATOMIC_STORE_HPP + +#include +#if defined(KOKKOS_ATOMIC_HPP) + +#include + +#if defined(KOKKOS_ENABLE_CUDA) +#include +#endif + +namespace Kokkos { +namespace Impl { + +// Olivier's implementation helpfully binds to the same builtins as GNU, so +// we make this code common across multiple options +#if (defined(KOKKOS_ENABLE_GNU_ATOMICS) && !defined(__CUDA_ARCH__)) \ + || (defined(KOKKOS_ENABLE_INTEL_ATOMICS) && !defined(__CUDA_ARCH__)) \ + || defined(KOKKOS_ENABLE_CUDA_ASM_ATOMICS) + +#if defined(__CUDA_ARCH__) && defined(KOKKOS_ENABLE_CUDA_ASM_ATOMICS) + #define KOKKOS_INTERNAL_INLINE_DEVICE_IF_CUDA_ARCH __inline__ __device__ +#else + #define KOKKOS_INTERNAL_INLINE_DEVICE_IF_CUDA_ARCH inline +#endif + +template +KOKKOS_INTERNAL_INLINE_DEVICE_IF_CUDA_ARCH +void _atomic_store( + T* ptr, T val, MemoryOrder, + typename std::enable_if< + ( + sizeof(T) == 1 + || sizeof(T) == 2 + || sizeof(T) == 4 + || sizeof(T) == 8 + ) + && std::is_same< + typename MemoryOrder::memory_order, + typename std::remove_cv::type + >::value, + void const** + >::type = nullptr +) { + __atomic_store_n(ptr, val, MemoryOrder::gnu_constant); +} + +template +KOKKOS_INTERNAL_INLINE_DEVICE_IF_CUDA_ARCH +void _atomic_store( + T* ptr, T val, MemoryOrder, + typename std::enable_if< + !( + sizeof(T) == 1 + || sizeof(T) == 2 + || sizeof(T) == 4 + || sizeof(T) == 8 + ) + && std::is_default_constructible::value + && std::is_same< + typename MemoryOrder::memory_order, + typename std::remove_cv::type + >::value, + void const** + >::type = nullptr +) { + __atomic_store(ptr, &val, MemoryOrder::gnu_constant); +} + +#undef KOKKOS_INTERNAL_INLINE_DEVICE_IF_CUDA_ARCH + +#elif defined(__CUDA_ARCH__) + +// Not compiling for Volta or later, or Cuda ASM atomics were manually disabled + +template +__device__ __inline__ +void _relaxed_atomic_store_impl( + T* ptr, T val, + typename std::enable_if< + ( + sizeof(T) == 1 + || sizeof(T) == 2 + || sizeof(T) == 4 + || sizeof(T) == 8 + ), + void const** + >::type = nullptr +) { + *ptr = val; +} + +template +struct StoreOper { + __device__ __inline__ + static constexpr T apply(T const&, T const& val) noexcept { return val; } +}; + +template +__device__ __inline__ +void _relaxed_atomic_store_impl( + T* ptr, T val, + typename std::enable_if< + !( + sizeof(T) == 1 + || sizeof(T) == 2 + || sizeof(T) == 4 + || sizeof(T) == 8 + ), + void const** + >::type = nullptr +) { + Kokkos::atomic_oper_fetch(StoreOper{}, &rv, (T&&)val); +} + +template +__device__ __inline__ +void _atomic_store(T* ptr, T val, memory_order_seq_cst_t) { + Kokkos::memory_fence(); + Impl::_relaxed_atomic_store_impl(ptr, val); + Kokkos::memory_fence(); + return rv; +} + +template +__device__ __inline__ +void _atomic_store(T* ptr, T val, memory_order_release_t) { + Kokkos::memory_fence(); + _relaxed_atomic_store_impl(ptr, val); +} + +template +__device__ __inline__ +void _atomic_store(T* ptr, T val, memory_order_relaxed_t) { + _relaxed_atomic_store_impl(ptr, val); +} + +#elif defined(KOKKOS_ENABLE_OPENMP_ATOMICS) + +template +inline +void _atomic_store(T* ptr, T val, MemoryOrder) +{ + // AFAICT, all OpenMP atomics are sequentially consistent, so memory order doesn't matter +#pragma omp atomic write + { + *ptr = val; + } +} + +#elif defined(KOKKOS_ENABLE_SERIAL_ATOMICS) + +template +inline +void _atomic_store(T* ptr, T val, MemoryOrder) +{ + *ptr = val; +} + +#endif // end of all atomic implementations + + +template +KOKKOS_FORCEINLINE_FUNCTION +void atomic_store(T* ptr, T val, Impl::memory_order_seq_cst_t) { + _atomic_store(ptr, val, Impl::memory_order_seq_cst); +} + +template +KOKKOS_FORCEINLINE_FUNCTION +void atomic_store(T* ptr, T val, Impl::memory_order_release_t) { + _atomic_store(ptr, val, Impl::memory_order_release); +} + +template +KOKKOS_FORCEINLINE_FUNCTION +void atomic_store(T* ptr, T val, Impl::memory_order_relaxed_t) { + _atomic_store(ptr, val, Impl::memory_order_relaxed); +} + +template +KOKKOS_FORCEINLINE_FUNCTION +void atomic_store(T* ptr, T val, Impl::memory_order_acquire_t) { + static_assert( + sizeof(T) == 0, // just something that will always be false, but only on instantiation + "atomic_store with memory order acquire doesn't make any sense!" + ); +} + +template +KOKKOS_FORCEINLINE_FUNCTION +void atomic_store(T* ptr, T val, Impl::memory_order_acq_rel_t) { + static_assert( + sizeof(T) == 0, // just something that will always be false, but only on instantiation + "atomic_store with memory order acq_rel doesn't make any sense!" + ); +} + +template +KOKKOS_FORCEINLINE_FUNCTION +void atomic_store(T* ptr, T val) { + // relaxed by default! + _atomic_store(ptr, Impl::memory_order_relaxed); +} + +} // end namespace Impl +} // end namespace Kokkos + +#if defined(KOKKOS_ENABLE_CUDA) +#include +#endif + +#endif // defined(KOKKOS_ATOMIC_HPP) +#endif //KOKKOS_IMPL_KOKKOS_ATOMIC_STORE_HPP diff --git a/lib/kokkos/core/src/impl/Kokkos_ChaseLev.hpp b/lib/kokkos/core/src/impl/Kokkos_ChaseLev.hpp new file mode 100644 index 0000000000000000000000000000000000000000..f86e68cb1d52c386c6a7ef1c937a13e9adfbea8c --- /dev/null +++ b/lib/kokkos/core/src/impl/Kokkos_ChaseLev.hpp @@ -0,0 +1,314 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +// Experimental unified task-data parallel manycore LDRD + +#ifndef KOKKOS_IMPL_LOCKFREEDEQUE_HPP +#define KOKKOS_IMPL_LOCKFREEDEQUE_HPP + +#include +#ifdef KOKKOS_ENABLE_TASKDAG // Note: implies CUDA_VERSION >= 8000 if using CUDA + +#include + +#include +#include +#include // KOKKOS_EXPECTS +#include // KOKKOS_EXPECTS + +#include // atomic_compare_exchange, atomic_fence +#include "Kokkos_LIFO.hpp" + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +namespace Kokkos { +namespace Impl { + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +template +struct fixed_size_circular_buffer { +public: + + using node_type = NodeType; + using size_type = SizeType; + +private: + + node_type* m_buffer[CircularBufferSize] = { nullptr }; + +public: + + fixed_size_circular_buffer() = default; + fixed_size_circular_buffer(fixed_size_circular_buffer const&) = delete; + fixed_size_circular_buffer(fixed_size_circular_buffer&&) = default; + fixed_size_circular_buffer& operator=(fixed_size_circular_buffer const&) = delete; + fixed_size_circular_buffer& operator=(fixed_size_circular_buffer&&) = default; + ~fixed_size_circular_buffer() = default; + + KOKKOS_FORCEINLINE_FUNCTION + static constexpr size_type size() noexcept { + return size_type(CircularBufferSize); + } + + KOKKOS_FORCEINLINE_FUNCTION + node_type* operator[](size_type idx) const noexcept { + return m_buffer[idx % size()]; + } + + KOKKOS_FORCEINLINE_FUNCTION + node_type*& operator[](size_type idx) noexcept { + return m_buffer[idx % size()]; + } +}; + +template +struct non_owning_variable_size_circular_buffer { +public: + + using node_type = NodeType; + using size_type = SizeType; + +private: + + ObservingRawPtr m_buffer = nullptr; + size_type m_size = 0; + +public: + + KOKKOS_INLINE_FUNCTION + non_owning_variable_size_circular_buffer( + ObservingRawPtr buffer, + size_type arg_size + ) noexcept + : m_buffer(buffer), + m_size(arg_size) + { } + + non_owning_variable_size_circular_buffer() = default; + non_owning_variable_size_circular_buffer(non_owning_variable_size_circular_buffer const&) = delete; + non_owning_variable_size_circular_buffer(non_owning_variable_size_circular_buffer&&) = default; + non_owning_variable_size_circular_buffer& operator=(non_owning_variable_size_circular_buffer const&) = delete; + non_owning_variable_size_circular_buffer& operator=(non_owning_variable_size_circular_buffer&&) = default; + ~non_owning_variable_size_circular_buffer() = default; + + KOKKOS_FORCEINLINE_FUNCTION + constexpr size_type size() const noexcept { + return m_size; + } + + KOKKOS_FORCEINLINE_FUNCTION + node_type* operator[](size_type idx) const noexcept { + return m_buffer[idx % size()]; + } + + KOKKOS_FORCEINLINE_FUNCTION + node_type*& operator[](size_type idx) noexcept { + return m_buffer[idx % size()]; + } +}; + +/** Based on "Correct and Efficient Work-Stealing for Weak Memory Models," + * PPoPP '13, https://www.di.ens.fr/~zappa/readings/ppopp13.pdf + * + */ +template < + class T, + class CircularBufferT, + class SizeType = int32_t +> +struct ChaseLevDeque { +public: + + using size_type = SizeType; + using value_type = T; + // Still using intrusive linked list for waiting queue + using node_type = SimpleSinglyLinkedListNode<>; + +private: + + // TODO @tasking @new_feature DSH variable size circular buffer? + + CircularBufferT m_array; + size_type m_top = 0; + size_type m_bottom = 0; + + +public: + + template < + class _ignore=void, + class=typename std::enable_if< + std::is_default_constructible::value + >::type + > + ChaseLevDeque() : m_array() { } + + explicit + ChaseLevDeque(CircularBufferT buffer) + : m_array(std::move(buffer)) + { } + + KOKKOS_INLINE_FUNCTION + bool empty() const { + // TODO @tasking @memory_order DSH memory order + return m_top > m_bottom - 1; + } + + KOKKOS_INLINE_FUNCTION + OptionalRef + pop() { + auto b = m_bottom - 1; // atomic load relaxed + auto& a = m_array; // atomic load relaxed + m_bottom = b; // atomic store relaxed + Kokkos::memory_fence(); // memory order seq_cst + auto t = m_top; // atomic load relaxed + OptionalRef return_value; + if(t <= b) { + /* non-empty queue */ + return_value = *static_cast(a[b]); // relaxed load + if(t == b) { + /* single last element in the queue. */ + if(not Impl::atomic_compare_exchange_strong(&m_top, t, t+1, memory_order_seq_cst, memory_order_relaxed)) { + /* failed race, someone else stole it */ + return_value = nullptr; + } + m_bottom = b + 1; // memory order relaxed + } + } else { + /* empty queue */ + m_bottom = b + 1; // memory order relaxed + } + return return_value; + } + + KOKKOS_INLINE_FUNCTION + bool push(node_type&& node) + { + // Just forward to the lvalue version + return push(node); + } + + KOKKOS_INLINE_FUNCTION + bool push(node_type& node) + { + auto b = m_bottom; // memory order relaxed + auto t = Impl::atomic_load(&m_top, memory_order_acquire); + auto& a = m_array; + if(b - t > a.size() - 1) { + /* queue is full, resize */ + //m_array = a->grow(); + //a = m_array; + return false; + } + a[b] = &node; // relaxed + Impl::atomic_store(&m_bottom, b + 1, memory_order_release); + return true; + } + + KOKKOS_INLINE_FUNCTION + OptionalRef + steal() { + auto t = m_top; // TODO @tasking @memory_order DSH: atomic load acquire + Kokkos::memory_fence(); // seq_cst fence, so why does the above need to be acquire? + auto b = Impl::atomic_load(&m_bottom, memory_order_acquire); + OptionalRef return_value; + if(t < b) { + /* Non-empty queue */ + auto& a = m_array; // TODO @tasking @memory_order DSH: technically consume ordered, but acquire should be fine + Kokkos::load_fence(); // TODO @tasking @memory_order DSH memory order instead of fence + return_value = *static_cast(a[t]); // relaxed + if(not Impl::atomic_compare_exchange_strong(&m_top, t, t+1, memory_order_seq_cst, memory_order_relaxed)) { + return_value = nullptr; + } + } + return return_value; + } + +}; + +/* + // The atomicity of this load was more important in the paper's version + // because that version had a circular buffer that could grow. We're + // essentially using the memory order in this version as a fence, which + // may be unnecessary + auto buffer_ptr = (node_type***)&m_array.buffer; + auto a = Impl::atomic_load(buffer_ptr, memory_order_acquire); // technically consume ordered, but acquire should be fine + return_value = *static_cast(a[t % m_array->size]); // relaxed; we'd have to replace the m_array->size if we ever allow growth +*/ + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +template +struct TaskQueueTraitsChaseLev { + + template + using ready_queue_type = ChaseLevDeque< + Task, + fixed_size_circular_buffer, CircularBufferSize, int32_t>, + int32_t + >; + + template + using waiting_queue_type = SingleConsumeOperationLIFO; + + template + using intrusive_task_base_type = + typename ready_queue_type::node_type; + + static constexpr auto ready_queue_insertion_may_fail = true; + +}; + +} // end namespace Impl +} // end namespace Kokkos + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +#endif /* defined KOKKOS_ENABLE_TASKDAG */ +#endif /* #ifndef KOKKOS_IMPL_LOCKFREEDEQUE_HPP */ + diff --git a/lib/kokkos/core/src/impl/Kokkos_Core.cpp b/lib/kokkos/core/src/impl/Kokkos_Core.cpp index 82fdee4399384c1e55df44753872d90c64d6649c..0d472e98bb7d4dc8c7039e7ffc257c3d11cc397c 100644 --- a/lib/kokkos/core/src/impl/Kokkos_Core.cpp +++ b/lib/kokkos/core/src/impl/Kokkos_Core.cpp @@ -85,7 +85,8 @@ setenv("MEMKIND_HBW_NODES", "1", 0); } // Protect declarations, to prevent "unused variable" warnings. -#if defined( KOKKOS_ENABLE_OPENMP ) || defined( KOKKOS_ENABLE_THREADS ) || defined( KOKKOS_ENABLE_OPENMPTARGET ) +#if defined( KOKKOS_ENABLE_OPENMP ) || defined( KOKKOS_ENABLE_THREADS ) ||\ + defined( KOKKOS_ENABLE_OPENMPTARGET ) || defined ( KOKKOS_ENABLE_HPX ) const int num_threads = args.num_threads; #endif #if defined( KOKKOS_ENABLE_THREADS ) || defined( KOKKOS_ENABLE_OPENMPTARGET ) @@ -160,6 +161,21 @@ setenv("MEMKIND_HBW_NODES", "1", 0); } #endif +#if defined( KOKKOS_ENABLE_HPX ) + if( std::is_same< Kokkos::Experimental::HPX , Kokkos::DefaultExecutionSpace >::value || + std::is_same< Kokkos::Experimental::HPX , Kokkos::HostSpace::execution_space >::value ) { + if(num_threads>0) { + Kokkos::Experimental::HPX::impl_initialize(num_threads); + } else { + Kokkos::Experimental::HPX::impl_initialize(); + } + //std::cout << "Kokkos::initialize() fyi: HPX enabled and initialized" << std::endl ; + } + else { + //std::cout << "Kokkos::initialize() fyi: HPX enabled but not initialized" << std::endl ; + } +#endif + #if defined( KOKKOS_ENABLE_SERIAL ) // Prevent "unused variable" warning for 'args' input struct. If // Serial::initialize() ever needs to take arguments from the input @@ -268,6 +284,8 @@ void finalize_internal( const bool all_spaces = false ) Kokkos::Cuda::impl_finalize(); #endif } +#else + (void)all_spaces; #endif #if defined( KOKKOS_ENABLE_ROCM ) @@ -298,6 +316,15 @@ void finalize_internal( const bool all_spaces = false ) } #endif +#if defined( KOKKOS_ENABLE_HPX ) + if( std::is_same< Kokkos::Experimental::HPX , Kokkos::DefaultExecutionSpace >::value || + std::is_same< Kokkos::Experimental::HPX , Kokkos::HostSpace::execution_space >::value || + all_spaces ) { + if(Kokkos::Experimental::HPX::impl_is_initialized()) + Kokkos::Experimental::HPX::impl_finalize(); + } +#endif + #if defined( KOKKOS_ENABLE_THREADS ) if( std::is_same< Kokkos::Threads , Kokkos::DefaultExecutionSpace >::value || std::is_same< Kokkos::Threads , Kokkos::HostSpace::execution_space >::value || @@ -331,34 +358,38 @@ void fence_internal() #if defined( KOKKOS_ENABLE_CUDA ) if( std::is_same< Kokkos::Cuda , Kokkos::DefaultExecutionSpace >::value ) { - Kokkos::Cuda::fence(); + Kokkos::Cuda::impl_static_fence(); } #endif #if defined( KOKKOS_ENABLE_ROCM ) if( std::is_same< Kokkos::Experimental::ROCm , Kokkos::DefaultExecutionSpace >::value ) { - Kokkos::Experimental::ROCm::fence(); + Kokkos::Experimental::ROCm().fence(); } #endif #if defined( KOKKOS_ENABLE_OPENMP ) if( std::is_same< Kokkos::OpenMP , Kokkos::DefaultExecutionSpace >::value || std::is_same< Kokkos::OpenMP , Kokkos::HostSpace::execution_space >::value ) { - Kokkos::OpenMP::fence(); + Kokkos::OpenMP::impl_static_fence(); } #endif +#if defined( KOKKOS_ENABLE_HPX ) + Kokkos::Experimental::HPX::impl_static_fence(); +#endif + #if defined( KOKKOS_ENABLE_THREADS ) if( std::is_same< Kokkos::Threads , Kokkos::DefaultExecutionSpace >::value || std::is_same< Kokkos::Threads , Kokkos::HostSpace::execution_space >::value ) { - Kokkos::Threads::fence(); + Kokkos::Threads::impl_static_fence(); } #endif #if defined( KOKKOS_ENABLE_SERIAL ) if( std::is_same< Kokkos::Serial , Kokkos::DefaultExecutionSpace >::value || std::is_same< Kokkos::Serial , Kokkos::HostSpace::execution_space >::value ) { - Kokkos::Serial::fence(); + Kokkos::Serial::impl_static_fence(); } #endif @@ -708,6 +739,12 @@ void print_configuration( std::ostream & out , const bool detail ) msg << "yes" << std::endl; #else msg << "no" << std::endl; +#endif + msg << " KOKKOS_ENABLE_HPX: "; +#ifdef KOKKOS_ENABLE_HPX + msg << "yes" << std::endl; +#else + msg << "no" << std::endl; #endif msg << " KOKKOS_ENABLE_THREADS: "; #ifdef KOKKOS_ENABLE_THREADS @@ -957,6 +994,9 @@ void print_configuration( std::ostream & out , const bool detail ) #ifdef KOKKOS_ENABLE_OPENMP OpenMP::print_configuration(msg, detail); #endif +#ifdef KOKKOS_ENABLE_HPX + Experimental::HPX::print_configuration(msg, detail); +#endif #if defined( KOKKOS_ENABLE_THREADS ) Threads::print_configuration(msg, detail); #endif diff --git a/lib/kokkos/core/src/impl/Kokkos_EBO.hpp b/lib/kokkos/core/src/impl/Kokkos_EBO.hpp new file mode 100644 index 0000000000000000000000000000000000000000..69bb74e2c5fcabb3d8c7c4975980c705bad2b6fb --- /dev/null +++ b/lib/kokkos/core/src/impl/Kokkos_EBO.hpp @@ -0,0 +1,343 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#ifndef KOKKOS_EBO_HPP +#define KOKKOS_EBO_HPP + +//---------------------------------------------------------------------------- + +#include + +#include +//---------------------------------------------------------------------------- + + +#include +#include + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +namespace Kokkos { +namespace Impl { + +template +struct NotOnDeviceCtorDisambiguator { }; + +template +struct NoCtorsNotOnDevice : std::false_type { }; + +template +struct DefaultCtorNotOnDevice : std::false_type { }; + +template <> +struct DefaultCtorNotOnDevice<> : std::true_type { }; + +template class CtorNotOnDevice = NoCtorsNotOnDevice> +struct EBOBaseImpl; + +template class CtorNotOnDevice> +struct EBOBaseImpl { + + /* + * Workaround for constexpr in C++11: we need to still call T(args...), but we + * can't do so in the body of a constexpr function (in C++11), and there's no + * data member to construct into. But we can construct into an argument + * of a delegating constructor... + */ + // TODO @minor DSH the destructor gets called too early with this workaround + struct _constexpr_14_workaround_tag { }; + struct _constexpr_14_workaround_no_device_tag { }; + KOKKOS_FORCEINLINE_FUNCTION + constexpr EBOBaseImpl(_constexpr_14_workaround_tag, T&&) noexcept { } + inline constexpr EBOBaseImpl(_constexpr_14_workaround_no_device_tag, T&&) noexcept { } + + template < + class... Args, + class _ignored = void, + typename std::enable_if< + std::is_void<_ignored>::value + && std::is_constructible::value + && !CtorNotOnDevice::value, + int + >::type = 0 + > + KOKKOS_FORCEINLINE_FUNCTION + constexpr explicit + EBOBaseImpl( + Args&&... args + ) noexcept(noexcept(T(std::forward(args)...))) + // still call the constructor + : EBOBaseImpl(_constexpr_14_workaround_tag{}, T(std::forward(args)...)) + { } + + template < + class... Args, + class _ignored=void, + typename std::enable_if< + std::is_void<_ignored>::value + && std::is_constructible::value + && CtorNotOnDevice::value, + long + >::type = 0 + > + inline constexpr explicit + EBOBaseImpl( + Args&&... args + ) noexcept(noexcept(T(std::forward(args)...))) + // still call the constructor + : EBOBaseImpl(_constexpr_14_workaround_no_device_tag{}, T(std::forward(args)...)) + { } + + KOKKOS_FORCEINLINE_FUNCTION + constexpr EBOBaseImpl(EBOBaseImpl const&) = default; + + KOKKOS_FORCEINLINE_FUNCTION + constexpr EBOBaseImpl(EBOBaseImpl&&) = default; + + KOKKOS_FORCEINLINE_FUNCTION + KOKKOS_CONSTEXPR_14 + EBOBaseImpl& operator=(EBOBaseImpl const&) = default; + + KOKKOS_FORCEINLINE_FUNCTION + KOKKOS_CONSTEXPR_14 + EBOBaseImpl& operator=(EBOBaseImpl&&) = default; + + KOKKOS_FORCEINLINE_FUNCTION + ~EBOBaseImpl() = default; + + KOKKOS_INLINE_FUNCTION + KOKKOS_CONSTEXPR_14 + T& _ebo_data_member() & { + return *reinterpret_cast(this); + } + + KOKKOS_INLINE_FUNCTION + constexpr + T const& _ebo_data_member() const & { + return *reinterpret_cast(this); + } + + KOKKOS_INLINE_FUNCTION + T volatile& _ebo_data_member() volatile & { + return *reinterpret_cast(this); + } + + KOKKOS_INLINE_FUNCTION + T const volatile& _ebo_data_member() const volatile & { + return *reinterpret_cast(this); + } + + KOKKOS_INLINE_FUNCTION + KOKKOS_CONSTEXPR_14 + T&& _ebo_data_member() && { + return std::move(*reinterpret_cast(this)); + } + +}; + +template class CTorsNotOnDevice> +struct EBOBaseImpl { + + T m_ebo_object; + + template < + class... Args, + class _ignored=void, + typename std::enable_if< + std::is_void<_ignored>::value + && !CTorsNotOnDevice::value + && std::is_constructible::value, + int + >::type = 0 + > + KOKKOS_FORCEINLINE_FUNCTION + constexpr explicit + EBOBaseImpl( + Args&&... args + ) noexcept(noexcept(T(std::forward(args)...))) + : m_ebo_object(std::forward(args)...) + { } + + template < + class... Args, + class _ignored=void, + typename std::enable_if< + std::is_void<_ignored>::value + && CTorsNotOnDevice::value + && std::is_constructible::value, + long + >::type = 0 + > + inline + constexpr explicit + EBOBaseImpl( + Args&&... args + ) noexcept(noexcept(T(std::forward(args)...))) + : m_ebo_object(std::forward(args)...) + { } + + + // TODO @tasking @minor DSH noexcept in the right places? + + KOKKOS_FORCEINLINE_FUNCTION + constexpr + EBOBaseImpl(EBOBaseImpl const&) = default; + + KOKKOS_FORCEINLINE_FUNCTION + constexpr + EBOBaseImpl(EBOBaseImpl&&) noexcept = default; + + KOKKOS_FORCEINLINE_FUNCTION + KOKKOS_CONSTEXPR_14 + EBOBaseImpl& operator=(EBOBaseImpl const&) = default; + + KOKKOS_FORCEINLINE_FUNCTION + KOKKOS_CONSTEXPR_14 + EBOBaseImpl& operator=(EBOBaseImpl&&) = default; + + KOKKOS_FORCEINLINE_FUNCTION + ~EBOBaseImpl() = default; + + KOKKOS_INLINE_FUNCTION + T& _ebo_data_member() & { + return m_ebo_object; + } + + KOKKOS_INLINE_FUNCTION + T const& _ebo_data_member() const & { + return m_ebo_object; + } + + KOKKOS_INLINE_FUNCTION + T volatile& _ebo_data_member() volatile & { + return m_ebo_object; + } + + KOKKOS_INLINE_FUNCTION + T const volatile& _ebo_data_member() const volatile & { + return m_ebo_object; + } + + KOKKOS_INLINE_FUNCTION + T&& _ebo_data_member() && { + return m_ebo_object; + } + +}; + +/** + * + * @tparam T + */ +template class CtorsNotOnDevice=NoCtorsNotOnDevice> +struct StandardLayoutNoUniqueAddressMemberEmulation + : EBOBaseImpl::value, CtorsNotOnDevice> +{ +private: + + using ebo_base_t = EBOBaseImpl::value, CtorsNotOnDevice>; + +public: + + using ebo_base_t::ebo_base_t; + + KOKKOS_FORCEINLINE_FUNCTION + KOKKOS_CONSTEXPR_14 + T& no_unique_address_data_member() & { + return this->ebo_base_t::_ebo_data_member(); + } + + KOKKOS_FORCEINLINE_FUNCTION + constexpr + T const& no_unique_address_data_member() const & { + return this->ebo_base_t::_ebo_data_member(); + } + + KOKKOS_FORCEINLINE_FUNCTION + T volatile& no_unique_address_data_member() volatile & { + return this->ebo_base_t::_ebo_data_member(); + } + + KOKKOS_FORCEINLINE_FUNCTION + T const volatile& no_unique_address_data_member() const volatile & { + return this->ebo_base_t::_ebo_data_member(); + } + + KOKKOS_FORCEINLINE_FUNCTION + KOKKOS_CONSTEXPR_14 + T&& no_unique_address_data_member() && { + return this->ebo_base_t::_ebo_data_member(); + } +}; + +/** + * + * @tparam T + */ +template class CtorsNotOnDevice=NoCtorsNotOnDevice> +class NoUniqueAddressMemberEmulation + : private StandardLayoutNoUniqueAddressMemberEmulation +{ +private: + + using base_t = StandardLayoutNoUniqueAddressMemberEmulation; + +public: + + using base_t::base_t; + using base_t::no_unique_address_data_member; + +}; + + +} // end namespace Impl +} // end namespace Kokkos + + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + + +#endif /* #ifndef KOKKOS_EBO_HPP */ + diff --git a/lib/kokkos/core/src/impl/Kokkos_Error.hpp b/lib/kokkos/core/src/impl/Kokkos_Error.hpp index e7d5f9344c334bbb590ab1e3453cdf7bc4fdf9f2..3d634fe5d14e7a0ebe7de0e5cc39dddb90d2df72 100644 --- a/lib/kokkos/core/src/impl/Kokkos_Error.hpp +++ b/lib/kokkos/core/src/impl/Kokkos_Error.hpp @@ -51,6 +51,10 @@ #include #endif +#ifndef KOKKOS_ABORT_MESSAGE_BUFFER_SIZE +# define KOKKOS_ABORT_MESSAGE_BUFFER_SIZE 2048 +#endif // ifndef KOKKOS_ABORT_MESSAGE_BUFFER_SIZE + namespace Kokkos { namespace Impl { @@ -83,6 +87,50 @@ void abort( const char * const message ) { } + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + + +#if !defined(NDEBUG) || defined(KOKKOS_ENFORCE_CONTRACTS) || defined(KOKKOS_DEBUG) +# define KOKKOS_EXPECTS(...) \ + { \ + if(!bool(__VA_ARGS__)) { \ + ::Kokkos::abort( \ + "Kokkos contract violation:\n " \ + " Expected precondition `" #__VA_ARGS__ "` evaluated false." \ + ); \ + } \ + } +# define KOKKOS_ENSURES(...) \ + { \ + if(!bool(__VA_ARGS__)) { \ + ::Kokkos::abort( \ + "Kokkos contract violation:\n " \ + " Ensured postcondition `" #__VA_ARGS__ "` evaluated false." \ + ); \ + } \ + } +// some projects already define this for themselves, so don't mess them up +# ifndef KOKKOS_ASSERT +# define KOKKOS_ASSERT(...) \ + { \ + if(!bool(__VA_ARGS__)) { \ + ::Kokkos::abort( \ + "Kokkos contract violation:\n " \ + " Asserted condition `" #__VA_ARGS__ "` evaluated false." \ + ); \ + } \ + } +# endif // ifndef KOKKOS_ASSERT +#else // not debug mode +# define KOKKOS_EXPECTS(...) +# define KOKKOS_ENSURES(...) +# ifndef KOKKOS_ASSERT +# define KOKKOS_ASSERT(...) +# endif // ifndef KOKKOS_ASSERT +#endif // end debug mode ifdefs + //---------------------------------------------------------------------------- //---------------------------------------------------------------------------- diff --git a/lib/kokkos/core/src/impl/Kokkos_FixedBufferMemoryPool.hpp b/lib/kokkos/core/src/impl/Kokkos_FixedBufferMemoryPool.hpp new file mode 100644 index 0000000000000000000000000000000000000000..3053d8d9d0d9341a1babde3379270ea063891b55 --- /dev/null +++ b/lib/kokkos/core/src/impl/Kokkos_FixedBufferMemoryPool.hpp @@ -0,0 +1,307 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2019) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#ifndef KOKKOS_IMPL_KOKKOS_FIXEDBUFFERMEMORYPOOL_HPP +#define KOKKOS_IMPL_KOKKOS_FIXEDBUFFERMEMORYPOOL_HPP + +#include +#include + +#include +#include + +namespace Kokkos { +namespace Impl { + +template < + class DeviceType, + size_t Size, + size_t Align=1, + class SizeType = typename DeviceType::execution_space::size_type +> +class FixedBlockSizeMemoryPool + : private MemorySpaceInstanceStorage +{ +public: + + using memory_space = typename DeviceType::memory_space; + using size_type = SizeType; + +private: + + using memory_space_storage_base = MemorySpaceInstanceStorage; + using tracker_type = Kokkos::Impl::SharedAllocationTracker; + using record_type = Kokkos::Impl::SharedAllocationRecord; + + struct alignas(Align) Block { union { char ignore; char data[Size]; }; }; + + static constexpr auto actual_size = sizeof(Block); + + // TODO shared allocation tracker + // TODO @optimization put the index values on different cache lines (CPU) or pages (GPU)? + + tracker_type m_tracker = { }; + size_type m_num_blocks = 0; + size_type m_first_free_idx = 0; + size_type m_last_free_idx = 0; + Kokkos::OwningRawPtr m_first_block = nullptr; + Kokkos::OwningRawPtr m_free_indices = nullptr; + + enum : size_type { IndexInUse = ~size_type(0) }; + +public: + + FixedBlockSizeMemoryPool( + memory_space const& mem_space, + size_type num_blocks + ) : memory_space_storage_base(mem_space), + m_tracker(), + m_num_blocks(num_blocks), + m_first_free_idx(0), + m_last_free_idx(num_blocks) + { + // TODO alignment? + auto block_record = record_type::allocate( + mem_space, "FixedBlockSizeMemPool_blocks", num_blocks * sizeof(Block) + ); + KOKKOS_ASSERT(intptr_t(block_record->data()) % Align == 0); + m_tracker.assign_allocated_record_to_uninitialized(block_record); + m_first_block = (Block*)block_record->data(); + + auto idx_record = record_type::allocate( + mem_space, "FixedBlockSizeMemPool_blocks", num_blocks * sizeof(size_type) + ); + KOKKOS_ASSERT(intptr_t(idx_record->data()) % alignof(size_type) == 0); + m_tracker.assign_allocated_record_to_uninitialized(idx_record); + m_free_indices = (size_type*)idx_record->data(); + + for(size_type i = 0; i < num_blocks; ++i) { + m_free_indices[i] = i; + } + + Kokkos::memory_fence(); + } + + // For compatibility with MemoryPool<> + FixedBlockSizeMemoryPool( + memory_space const& mem_space, + size_t mempool_capacity, + unsigned, unsigned, unsigned + ) : FixedBlockSizeMemoryPool(mem_space, mempool_capacity / actual_size) + { /* forwarding ctor, must be empty */ } + + KOKKOS_INLINE_FUNCTION FixedBlockSizeMemoryPool() = default; + KOKKOS_INLINE_FUNCTION FixedBlockSizeMemoryPool(FixedBlockSizeMemoryPool&&) = default; + KOKKOS_INLINE_FUNCTION FixedBlockSizeMemoryPool(FixedBlockSizeMemoryPool const&) = default; + KOKKOS_INLINE_FUNCTION FixedBlockSizeMemoryPool& operator=(FixedBlockSizeMemoryPool&&) = default; + KOKKOS_INLINE_FUNCTION FixedBlockSizeMemoryPool& operator=(FixedBlockSizeMemoryPool const&) = default; + + + KOKKOS_INLINE_FUNCTION + void* allocate(size_type alloc_size) const noexcept + { + KOKKOS_EXPECTS(alloc_size <= Size); + auto free_idx_counter = Kokkos::atomic_fetch_add((volatile size_type*)&m_first_free_idx, size_type(1)); + auto free_idx_idx = free_idx_counter % m_num_blocks; + + // We don't have exclusive access to m_free_indices[free_idx_idx] because + // the allocate counter might have lapped us since we incremented it + auto current_free_idx = m_free_indices[free_idx_idx]; + size_type free_idx = IndexInUse; + free_idx = + Kokkos::atomic_compare_exchange(&m_free_indices[free_idx_idx], current_free_idx, free_idx); + Kokkos::memory_fence(); + + // TODO figure out how to decrement here? + + if(free_idx == IndexInUse) { + return nullptr; + } + else { + return (void*)&m_first_block[free_idx]; + } + } + + KOKKOS_INLINE_FUNCTION + void deallocate(void* ptr, size_type alloc_size) const noexcept + { + // figure out which block we are + auto offset = intptr_t(ptr) - intptr_t(m_first_block); + + KOKKOS_EXPECTS(offset % actual_size == 0 && offset/actual_size < m_num_blocks); + + Kokkos::memory_fence(); + auto last_idx_idx = Kokkos::atomic_fetch_add((volatile size_type*)&m_last_free_idx, size_type(1)); + last_idx_idx %= m_num_blocks; + m_free_indices[last_idx_idx] = offset / actual_size; + } + +}; + +#if 0 +template < + class DeviceType, + size_t Size, + size_t Align=1, + class SizeType = typename DeviceType::execution_space::size_type +> +class FixedBlockSizeChaseLevMemoryPool + : private MemorySpaceInstanceStorage +{ +public: + + using memory_space = typename DeviceType::memory_space; + using size_type = SizeType; + +private: + + using memory_space_storage_base = MemorySpaceInstanceStorage; + using tracker_type = Kokkos::Impl::SharedAllocationTracker; + using record_type = Kokkos::Impl::SharedAllocationRecord; + + struct alignas(Align) Block { union { char ignore; char data[Size]; }; }; + + static constexpr auto actual_size = sizeof(Block); + + tracker_type m_tracker = { }; + size_type m_num_blocks = 0; + size_type m_first_free_idx = 0; + size_type m_last_free_idx = 0; + + + enum : size_type { IndexInUse = ~size_type(0) }; + +public: + + FixedBlockSizeMemoryPool( + memory_space const& mem_space, + size_type num_blocks + ) : memory_space_storage_base(mem_space), + m_tracker(), + m_num_blocks(num_blocks), + m_first_free_idx(0), + m_last_free_idx(num_blocks) + { + // TODO alignment? + auto block_record = record_type::allocate( + mem_space, "FixedBlockSizeMemPool_blocks", num_blocks * sizeof(Block) + ); + KOKKOS_ASSERT(intptr_t(block_record->data()) % Align == 0); + m_tracker.assign_allocated_record_to_uninitialized(block_record); + m_first_block = (Block*)block_record->data(); + + auto idx_record = record_type::allocate( + mem_space, "FixedBlockSizeMemPool_blocks", num_blocks * sizeof(size_type) + ); + KOKKOS_ASSERT(intptr_t(idx_record->data()) % alignof(size_type) == 0); + m_tracker.assign_allocated_record_to_uninitialized(idx_record); + m_free_indices = (size_type*)idx_record->data(); + + for(size_type i = 0; i < num_blocks; ++i) { + m_free_indices[i] = i; + } + + Kokkos::memory_fence(); + } + + // For compatibility with MemoryPool<> + FixedBlockSizeMemoryPool( + memory_space const& mem_space, + size_t mempool_capacity, + unsigned, unsigned, unsigned + ) : FixedBlockSizeMemoryPool(mem_space, mempool_capacity / actual_size) + { /* forwarding ctor, must be empty */ } + + KOKKOS_INLINE_FUNCTION FixedBlockSizeMemoryPool() = default; + KOKKOS_INLINE_FUNCTION FixedBlockSizeMemoryPool(FixedBlockSizeMemoryPool&&) = default; + KOKKOS_INLINE_FUNCTION FixedBlockSizeMemoryPool(FixedBlockSizeMemoryPool const&) = default; + KOKKOS_INLINE_FUNCTION FixedBlockSizeMemoryPool& operator=(FixedBlockSizeMemoryPool&&) = default; + KOKKOS_INLINE_FUNCTION FixedBlockSizeMemoryPool& operator=(FixedBlockSizeMemoryPool const&) = default; + + + KOKKOS_INLINE_FUNCTION + void* allocate(size_type alloc_size) const noexcept + { + KOKKOS_EXPECTS(alloc_size <= Size); + auto free_idx_counter = Kokkos::atomic_fetch_add((volatile size_type*)&m_first_free_idx, size_type(1)); + auto free_idx_idx = free_idx_counter % m_num_blocks; + + // We don't have exclusive access to m_free_indices[free_idx_idx] because + // the allocate counter might have lapped us since we incremented it + auto current_free_idx = m_free_indices[free_idx_idx]; + size_type free_idx = IndexInUse; + free_idx = + Kokkos::atomic_compare_exchange(&m_free_indices[free_idx_idx], current_free_idx, free_idx); + Kokkos::memory_fence(); + + // TODO figure out how to decrement here? + + if(free_idx == IndexInUse) { + return nullptr; + } + else { + return (void*)&m_first_block[free_idx]; + } + } + + KOKKOS_INLINE_FUNCTION + void deallocate(void* ptr, size_type alloc_size) const noexcept + { + // figure out which block we are + auto offset = intptr_t(ptr) - intptr_t(m_first_block); + + KOKKOS_EXPECTS(offset % actual_size == 0 && offset/actual_size < m_num_blocks); + + Kokkos::memory_fence(); + auto last_idx_idx = Kokkos::atomic_fetch_add((volatile size_type*)&m_last_free_idx, size_type(1)); + last_idx_idx %= m_num_blocks; + m_free_indices[last_idx_idx] = offset / actual_size; + } + +}; +#endif + +} // end namespace Impl +} // end namespace Kokkos + +#endif //KOKKOS_IMPL_KOKKOS_FIXEDBUFFERMEMORYPOOL_HPP diff --git a/lib/kokkos/core/src/impl/Kokkos_FunctorAdapter.hpp b/lib/kokkos/core/src/impl/Kokkos_FunctorAdapter.hpp index 7d4ffb85c124fe6b9249e7521f251e1a30692105..ea3480b48bf69419fc138fa6eda72a9dfbffd79b 100644 --- a/lib/kokkos/core/src/impl/Kokkos_FunctorAdapter.hpp +++ b/lib/kokkos/core/src/impl/Kokkos_FunctorAdapter.hpp @@ -1432,7 +1432,10 @@ namespace Impl { template struct JoinLambdaAdapter::enable_if( & JoinOp::join ) )> { typedef ValueType value_type; - typedef StaticAssertSame assert_value_types_match; + static_assert( + std::is_same::value, + "JoinLambdaAdapter static_assert Fail: ValueType != JoinOp::value_type"); + const JoinOp& lambda; KOKKOS_INLINE_FUNCTION JoinLambdaAdapter(const JoinOp& lambda_):lambda(lambda_) {} diff --git a/lib/kokkos/core/src/impl/Kokkos_HostSpace.cpp b/lib/kokkos/core/src/impl/Kokkos_HostSpace.cpp index d8cb7593bf4dc86edb83e777b5096c990c06aeca..848746d265946cb8b9d4e362581a7011ccc58ba2 100644 --- a/lib/kokkos/core/src/impl/Kokkos_HostSpace.cpp +++ b/lib/kokkos/core/src/impl/Kokkos_HostSpace.cpp @@ -420,15 +420,19 @@ SharedAllocationRecord< Kokkos::HostSpace , void >::get_record( void * alloc_ptr } // Iterate records to print orphaned memory ... +#ifdef KOKKOS_DEBUG void SharedAllocationRecord< Kokkos::HostSpace , void >:: print_records( std::ostream & s , const Kokkos::HostSpace & , bool detail ) { -#ifdef KOKKOS_DEBUG SharedAllocationRecord< void , void >::print_host_accessible_records( s , "HostSpace" , & s_root_record , detail ); +} #else +void SharedAllocationRecord< Kokkos::HostSpace , void >:: +print_records( std::ostream & , const Kokkos::HostSpace & , bool ) +{ throw_runtime_exception("SharedAllocationRecord::print_records only works with KOKKOS_DEBUG enabled"); -#endif } +#endif } // namespace Impl } // namespace Kokkos diff --git a/lib/kokkos/core/src/impl/Kokkos_HostSpace_deepcopy.cpp b/lib/kokkos/core/src/impl/Kokkos_HostSpace_deepcopy.cpp new file mode 100644 index 0000000000000000000000000000000000000000..21b95f6985fa6d0e302c3ee5d06a57c2cfa693dd --- /dev/null +++ b/lib/kokkos/core/src/impl/Kokkos_HostSpace_deepcopy.cpp @@ -0,0 +1,134 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include "Kokkos_Core.hpp" +#include "Kokkos_HostSpace_deepcopy.hpp" + +namespace Kokkos { + +namespace Impl { + +#ifndef KOKKOS_IMPL_HOST_DEEP_COPY_SERIAL_LIMIT +#define KOKKOS_IMPL_HOST_DEEP_COPY_SERIAL_LIMIT 10*8192 +#endif + +void hostspace_parallel_deepcopy(void * dst, const void * src, ptrdiff_t n) { + if((n policy_t; + + // Both src and dst are aligned the same way with respect to 8 byte words + if(reinterpret_cast(src)%8 == reinterpret_cast(dst)%8) { + char* dst_c = reinterpret_cast(dst); + const char* src_c = reinterpret_cast(src); + int count = 0; + // get initial bytes copied + while(reinterpret_cast(dst_c)%8!=0) { + *dst_c=*src_c; + dst_c++; src_c++; count++; + } + + // copy the bulk of the data + double* dst_p = reinterpret_cast(dst_c); + const double* src_p = reinterpret_cast(src_c); + Kokkos::parallel_for("Kokkos::Impl::host_space_deepcopy_double",policy_t(0,(n-count)/8),[=](const ptrdiff_t i) { + dst_p[i] = src_p[i]; + }); + + // get final data copied + dst_c += ((n-count)/8) * 8; + src_c += ((n-count)/8) * 8; + char* dst_end = reinterpret_cast(dst)+n; + while(dst_c != dst_end) { + *dst_c = *src_c; + dst_c++; src_c++; + } + return; + } + + // Both src and dst are aligned the same way with respect to 4 byte words + if(reinterpret_cast(src)%4 == reinterpret_cast(dst)%4) { + char* dst_c = reinterpret_cast(dst); + const char* src_c = reinterpret_cast(src); + int count = 0; + // get initial bytes copied + while(reinterpret_cast(dst_c)%4!=0) { + *dst_c=*src_c; + dst_c++; src_c++; count++; + } + + // copy the bulk of the data + int32_t* dst_p = reinterpret_cast(dst_c); + const int32_t* src_p = reinterpret_cast(src_c); + Kokkos::parallel_for("Kokkos::Impl::host_space_deepcopy_int",policy_t(0,(n-count)/4),[=](const ptrdiff_t i) { + dst_p[i] = src_p[i]; + }); + + // get final data copied + dst_c += ((n-count)/4) * 4; + src_c += ((n-count)/4) * 4; + char* dst_end = reinterpret_cast(dst)+n; + while(dst_c != dst_end) { + *dst_c = *src_c; + dst_c++; src_c++; + } + return; + } + + // Src and dst are not aligned the same way, we can only to byte wise copy. + { + char* dst_p = reinterpret_cast(dst); + const char* src_p = reinterpret_cast(src); + Kokkos::parallel_for("Kokkos::Impl::host_space_deepcopy_char",policy_t(0,n),[=](const ptrdiff_t i) { + dst_p[i] = src_p[i]; + }); + } +} + +} // namespace Impl + +} // namespace Kokkos + diff --git a/lib/kokkos/core/src/impl/Kokkos_HostSpace_deepcopy.hpp b/lib/kokkos/core/src/impl/Kokkos_HostSpace_deepcopy.hpp new file mode 100644 index 0000000000000000000000000000000000000000..b8aea9536363ad1d9981e68f5c6bfa1043bd8e83 --- /dev/null +++ b/lib/kokkos/core/src/impl/Kokkos_HostSpace_deepcopy.hpp @@ -0,0 +1,54 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ +#include + +namespace Kokkos { + +namespace Impl { + +void hostspace_parallel_deepcopy(void * dst, const void * src, ptrdiff_t n); + +} // namespace Impl + +} // namespace Kokkos + diff --git a/lib/kokkos/core/src/impl/Kokkos_HostThreadTeam.hpp b/lib/kokkos/core/src/impl/Kokkos_HostThreadTeam.hpp index fff48e87f601b7c2aec724311d3ef0dba577440d..f44a13c5740346deb0afbf32f35c9545365337a5 100644 --- a/lib/kokkos/core/src/impl/Kokkos_HostThreadTeam.hpp +++ b/lib/kokkos/core/src/impl/Kokkos_HostThreadTeam.hpp @@ -52,6 +52,8 @@ #include #include +#include // std::numeric_limits + //---------------------------------------------------------------------------- //---------------------------------------------------------------------------- @@ -477,6 +479,9 @@ class HostThreadTeamMember { public: using scratch_memory_space = typename HostExecSpace::scratch_memory_space ; + using execution_space = HostExecSpace; + using thread_team_member = HostThreadTeamMember; + using host_thread_team_member = HostThreadTeamMember; private: @@ -490,8 +495,8 @@ public: constexpr HostThreadTeamMember( HostThreadTeamData & arg_data ) noexcept : m_scratch( arg_data.team_shared() , arg_data.team_shared_bytes() ) , m_data( arg_data ) - , m_league_rank(0) - , m_league_size(1) + , m_league_rank(arg_data.m_league_rank) + , m_league_size(arg_data.m_league_size) {} constexpr HostThreadTeamMember( HostThreadTeamData & arg_data @@ -630,6 +635,12 @@ public: KOKKOS_INLINE_FUNCTION typename std::enable_if< is_reducer< ReducerType >::value >::type team_reduce( ReducerType const & reducer ) const noexcept + { team_reduce(reducer,reducer.reference()); } + + template< typename ReducerType > + KOKKOS_INLINE_FUNCTION + typename std::enable_if< is_reducer< ReducerType >::value >::type + team_reduce( ReducerType const & reducer, typename ReducerType::value_type contribution ) const noexcept #if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST ) { if ( 1 < m_data.m_team_size ) { @@ -640,7 +651,7 @@ public: // Non-root copies to their local buffer: /*reducer.copy( (value_type*) m_data.team_reduce_local() , reducer.data() );*/ - *((value_type*) m_data.team_reduce_local()) = reducer.reference(); + *((value_type*) m_data.team_reduce_local()) = contribution; } // Root does not overwrite shared memory until all threads arrive @@ -656,12 +667,13 @@ public: value_type * const src = (value_type*) m_data.team_member(i)->team_reduce_local(); - reducer.join( reducer.reference(), *src); + reducer.join( contribution, *src); } // Copy result to root member's buffer: // reducer.copy( (value_type*) m_data.team_reduce() , reducer.data() ); - *((value_type*) m_data.team_reduce()) = reducer.reference(); + *((value_type*) m_data.team_reduce()) = contribution; + reducer.reference() = contribution; m_data.team_rendezvous_release(); // This thread released all other threads from 'team_rendezvous' // with a return value of 'false' @@ -670,6 +682,8 @@ public: // Copy from root member's buffer: reducer.reference() = *((value_type*) m_data.team_reduce()); } + } else { + reducer.reference() = contribution; } } #else @@ -795,50 +809,105 @@ public: namespace Kokkos { -template +template KOKKOS_INLINE_FUNCTION -Impl::TeamThreadRangeBoundariesStruct > -TeamThreadRange( Impl::HostThreadTeamMember const & member - , iType const & count ) +Impl::TeamThreadRangeBoundariesStruct +TeamThreadRange( + Member const & member, + iType count, + typename std::enable_if< + Impl::is_thread_team_member::value + >::type const** = nullptr +) { return Impl::TeamThreadRangeBoundariesStruct - >(member,0,count); + (member,0,count); } -template +template KOKKOS_INLINE_FUNCTION -Impl::TeamThreadRangeBoundariesStruct - < typename std::common_type< iType1, iType2 >::type - , Impl::HostThreadTeamMember > -TeamThreadRange( Impl::HostThreadTeamMember const & member - , iType1 const & begin , iType2 const & end ) +Impl::TeamThreadRangeBoundariesStruct< + typename std::common_type< iType1, iType2 >::type, Member +> +TeamThreadRange( + Member const & member, + iType1 begin, + iType2 end, + typename std::enable_if< + Impl::is_thread_team_member::value + >::type const** = nullptr +) { return Impl::TeamThreadRangeBoundariesStruct < typename std::common_type< iType1, iType2 >::type - , Impl::HostThreadTeamMember >( member , begin , end ); + , Member >( member , begin , end ); } -template +template KOKKOS_INLINE_FUNCTION -Impl::ThreadVectorRangeBoundariesStruct > -ThreadVectorRange - ( Impl::HostThreadTeamMember const & member - , const iType & count ) +Impl::TeamThreadRangeBoundariesStruct +TeamVectorRange( + Member const & member, + iType count, + typename std::enable_if< + Impl::is_thread_team_member::value + >::type const** = nullptr +) { - return Impl::ThreadVectorRangeBoundariesStruct >(member,count); + return + Impl::TeamThreadRangeBoundariesStruct + (member,0,count); } -template +template KOKKOS_INLINE_FUNCTION -Impl::ThreadVectorRangeBoundariesStruct > -ThreadVectorRange - ( Impl::HostThreadTeamMember const & member - , const iType & arg_begin - , const iType & arg_end ) +Impl::TeamThreadRangeBoundariesStruct< + typename std::common_type< iType1, iType2 >::type, Member +> +TeamVectorRange( + Member const & member, + iType1 begin, + iType2 end, + typename std::enable_if< + Impl::is_thread_team_member::value + >::type const** = nullptr +) { - return Impl::ThreadVectorRangeBoundariesStruct >(member,arg_begin,arg_end); + return + Impl::TeamThreadRangeBoundariesStruct + < typename std::common_type< iType1, iType2 >::type + , Member >( member , begin , end ); +} + +template +KOKKOS_INLINE_FUNCTION +Impl::ThreadVectorRangeBoundariesStruct +ThreadVectorRange( + Member const & member, + iType count, + typename std::enable_if< + Impl::is_thread_team_member::value + >::type const** = nullptr +) +{ + return Impl::ThreadVectorRangeBoundariesStruct(member,count); +} + +template +KOKKOS_INLINE_FUNCTION +Impl::ThreadVectorRangeBoundariesStruct +ThreadVectorRange( + Member const & member, + iType arg_begin, + iType arg_end, + typename std::enable_if< + Impl::is_thread_team_member::value + >::type const** = nullptr +) +{ + return Impl::ThreadVectorRangeBoundariesStruct(member,arg_begin,arg_end); } //---------------------------------------------------------------------------- @@ -848,11 +917,14 @@ ThreadVectorRange * * The range [0..N) is mapped to all threads of the the calling thread team. */ -template +template KOKKOS_INLINE_FUNCTION void parallel_for - ( Impl::TeamThreadRangeBoundariesStruct > const & loop_boundaries + ( Impl::TeamThreadRangeBoundariesStruct const & loop_boundaries , Closure const & closure + , typename std::enable_if< + Impl::is_host_thread_team_member::value + >::type const** = nullptr ) { for( iType i = loop_boundaries.start @@ -862,11 +934,14 @@ void parallel_for } } -template +template KOKKOS_INLINE_FUNCTION void parallel_for - ( Impl::ThreadVectorRangeBoundariesStruct > const & loop_boundaries + ( Impl::ThreadVectorRangeBoundariesStruct const & loop_boundaries , Closure const & closure + , typename std::enable_if< + Impl::is_host_thread_team_member::value + >::type const** = nullptr ) { #ifdef KOKKOS_ENABLE_PRAGMA_IVDEP @@ -881,40 +956,47 @@ void parallel_for //---------------------------------------------------------------------------- -template< typename iType, class Space, class Closure, class Reducer > +template< typename iType, class Closure, class Reducer, class Member > KOKKOS_INLINE_FUNCTION -typename std::enable_if< Kokkos::is_reducer< Reducer >::value >::type +typename std::enable_if< + Kokkos::is_reducer< Reducer >::value + && Impl::is_host_thread_team_member::value +>::type parallel_reduce - ( Impl::TeamThreadRangeBoundariesStruct > + ( Impl::TeamThreadRangeBoundariesStruct const & loop_boundaries , Closure const & closure , Reducer const & reducer ) { - reducer.init( reducer.reference() ); + typename Reducer::value_type value; + reducer.init( value ); for( iType i = loop_boundaries.start ; i < loop_boundaries.end ; i += loop_boundaries.increment ) { - closure( i , reducer.reference() ); + closure( i , value ); } - - loop_boundaries.thread.team_reduce( reducer ); + + loop_boundaries.thread.team_reduce( reducer, value ); } -template< typename iType, class Space, typename Closure, typename ValueType > +template< typename iType, typename Closure, typename ValueType, typename Member > KOKKOS_INLINE_FUNCTION -typename std::enable_if< ! Kokkos::is_reducer::value >::type +typename std::enable_if< + ! Kokkos::is_reducer::value + && Impl::is_host_thread_team_member::value +>::type parallel_reduce - ( Impl::TeamThreadRangeBoundariesStruct > + ( Impl::TeamThreadRangeBoundariesStruct const & loop_boundaries , Closure const & closure , ValueType & result ) { - Sum reducer( result ); - - reducer.init( result ); + ValueType val; + Sum reducer( val ); + reducer.init( val ); for( iType i = loop_boundaries.start ; i < loop_boundaries.end @@ -923,6 +1005,7 @@ parallel_reduce } loop_boundaries.thread.team_reduce( reducer ); + result = reducer.reference(); } /*template< typename iType, class Space @@ -958,11 +1041,14 @@ void parallel_reduce * calling thread team and a summation of val is * performed and put into result. */ -template< typename iType, class Space , class Lambda, typename ValueType > +template< typename iType, class Lambda, typename ValueType, typename Member > KOKKOS_INLINE_FUNCTION -typename std::enable_if< ! Kokkos::is_reducer::value >::type +typename std::enable_if< + ! Kokkos::is_reducer::value + && Impl::is_host_thread_team_member::value +>::type parallel_reduce - (const Impl::ThreadVectorRangeBoundariesStruct >& loop_boundaries, + (const Impl::ThreadVectorRangeBoundariesStruct& loop_boundaries, const Lambda & lambda, ValueType& result) { @@ -974,11 +1060,14 @@ parallel_reduce } } -template< typename iType, class Space , class Lambda, typename ReducerType > +template< typename iType, class Lambda, typename ReducerType, typename Member > KOKKOS_INLINE_FUNCTION -typename std::enable_if< Kokkos::is_reducer< ReducerType >::value >::type +typename std::enable_if< + Kokkos::is_reducer< ReducerType >::value + && Impl::is_host_thread_team_member::value +>::type parallel_reduce - (const Impl::ThreadVectorRangeBoundariesStruct >& loop_boundaries, + (const Impl::ThreadVectorRangeBoundariesStruct& loop_boundaries, const Lambda & lambda, const ReducerType& reducer) { @@ -990,41 +1079,15 @@ parallel_reduce } } -/** \brief Intra-thread vector parallel_reduce. - * - * Executes lambda(iType i, ValueType & val) for each i=[0..N) - * - * The range [0..N) is mapped to all vector lanes of the the - * calling thread and a reduction of val is performed using - * JoinType(ValueType& val, const ValueType& update) - * and put into init_result. - * The input value of init_result is used as initializer for - * temporary variables of ValueType. Therefore * the input - * value should be the neutral element with respect to the - * join operation (e.g. '0 for +-' or * '1 for *'). - */ -template< typename iType, class Space - , class Lambda, class JoinType , typename ValueType > -KOKKOS_INLINE_FUNCTION -void parallel_reduce - (const Impl::ThreadVectorRangeBoundariesStruct >& loop_boundaries, - const Lambda & lambda, - const JoinType & join, - ValueType& result) -{ - for( iType i = loop_boundaries.start ; - i < loop_boundaries.end ; - i += loop_boundaries.increment ) { - lambda(i,result); - } -} - //---------------------------------------------------------------------------- -template< typename iType, class Space, class Closure > +template< typename iType, class Closure, class Member > KOKKOS_INLINE_FUNCTION -void parallel_scan - ( Impl::TeamThreadRangeBoundariesStruct > const & loop_boundaries +typename std::enable_if< + Impl::is_host_thread_team_member::value +>::type +parallel_scan + ( Impl::TeamThreadRangeBoundariesStruct const & loop_boundaries , Closure const & closure ) { @@ -1056,10 +1119,13 @@ void parallel_scan } -template< typename iType, class Space, class ClosureType > +template< typename iType, class ClosureType, class Member > KOKKOS_INLINE_FUNCTION -void parallel_scan - ( Impl::ThreadVectorRangeBoundariesStruct > const & loop_boundaries +typename std::enable_if< + Impl::is_host_thread_team_member::value +>::type +parallel_scan + ( Impl::ThreadVectorRangeBoundariesStruct const & loop_boundaries , ClosureType const & closure ) { @@ -1083,47 +1149,65 @@ void parallel_scan //---------------------------------------------------------------------------- -template< class Space > +template< class Member > KOKKOS_INLINE_FUNCTION -Impl::ThreadSingleStruct > -PerTeam(const Impl::HostThreadTeamMember & member ) +Impl::ThreadSingleStruct +PerTeam( + Member const& member, + typename std::enable_if::value>::type const** = nullptr +) { - return Impl::ThreadSingleStruct >(member); + return Impl::ThreadSingleStruct(member); } -template< class Space > +template< class Member > KOKKOS_INLINE_FUNCTION -Impl::VectorSingleStruct > -PerThread(const Impl::HostThreadTeamMember & member) +Impl::VectorSingleStruct +PerThread( + Member const& member, + typename std::enable_if::value>::type const** = nullptr +) { - return Impl::VectorSingleStruct >(member); + return Impl::VectorSingleStruct(member); } -template< class Space , class FunctorType > +template< class Member , class FunctorType > KOKKOS_INLINE_FUNCTION -void single( const Impl::ThreadSingleStruct< Impl::HostThreadTeamMember > & single , const FunctorType & functor ) +typename std::enable_if< + Impl::is_host_thread_team_member::value +>::type +single( const Impl::ThreadSingleStruct & single , const FunctorType & functor ) { // 'single' does not perform a barrier. if ( single.team_member.team_rank() == 0 ) functor(); } -template< class Space , class FunctorType , typename ValueType > +template< class Member, class FunctorType , typename ValueType > KOKKOS_INLINE_FUNCTION -void single( const Impl::ThreadSingleStruct< Impl::HostThreadTeamMember > & single , const FunctorType & functor , ValueType & val ) +typename std::enable_if< + Impl::is_host_thread_team_member::value +>::type +single( const Impl::ThreadSingleStruct & single , const FunctorType & functor , ValueType & val ) { single.team_member.team_broadcast( functor , val , 0 ); } -template< class Space , class FunctorType > +template< class Member, class FunctorType > KOKKOS_INLINE_FUNCTION -void single( const Impl::VectorSingleStruct< Impl::HostThreadTeamMember > & , const FunctorType & functor ) +typename std::enable_if< + Impl::is_host_thread_team_member::value +>::type +single( const Impl::VectorSingleStruct & , const FunctorType & functor ) { functor(); } -template< class Space , class FunctorType , typename ValueType > +template< class Member, class FunctorType , typename ValueType > KOKKOS_INLINE_FUNCTION -void single( const Impl::VectorSingleStruct< Impl::HostThreadTeamMember > & , const FunctorType & functor , ValueType & val ) +typename std::enable_if< + Impl::is_host_thread_team_member::value +>::type +single( const Impl::VectorSingleStruct & , const FunctorType & functor , ValueType & val ) { functor(val); } diff --git a/lib/kokkos/core/src/impl/Kokkos_LIFO.hpp b/lib/kokkos/core/src/impl/Kokkos_LIFO.hpp new file mode 100644 index 0000000000000000000000000000000000000000..43e9783beb39d785ad78022f440527ac2eb2ff84 --- /dev/null +++ b/lib/kokkos/core/src/impl/Kokkos_LIFO.hpp @@ -0,0 +1,431 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +// Experimental unified task-data parallel manycore LDRD + +#ifndef KOKKOS_IMPL_LIFO_HPP +#define KOKKOS_IMPL_LIFO_HPP + +#include +#ifdef KOKKOS_ENABLE_TASKDAG // Note: implies CUDA_VERSION >= 8000 if using CUDA + +#include + +#include +#include +#include // KOKKOS_EXPECTS +#include + +#include // atomic_compare_exchange, atomic_fence + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +namespace Kokkos { +namespace Impl { + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +template +struct LockBasedLIFOCommon +{ + + using value_type = T; + + using node_type = SimpleSinglyLinkedListNode<>; + + static constexpr uintptr_t LockTag = ~uintptr_t(0); + static constexpr uintptr_t EndTag = ~uintptr_t(1); + + OwningRawPtr m_head = (node_type*)EndTag; + + KOKKOS_INLINE_FUNCTION + bool _try_push_node(node_type& node) { + + KOKKOS_EXPECTS(!node.is_enqueued()); + + auto* volatile & next = LinkedListNodeAccess::next_ptr(node); + + // store the head of the queue in a local variable + auto* old_head = m_head; + + // retry until someone locks the queue or we successfully compare exchange + while (old_head != (node_type*)LockTag) { + + // TODO @tasking @memory_order DSH this should have a memory order and not a memory fence + + // set task->next to the head of the queue + next = old_head; + + // fence to emulate acquire semantics on next and release semantics on + // the store of m_head + // Do not proceed until 'next' has been stored. + Kokkos::memory_fence(); + + // store the old head + auto* const old_head_tmp = old_head; + + // attempt to swap task with the old head of the queue + // as if this were done atomically: + // if(m_head == old_head) { + // m_head = &node; + // } + // old_head = m_head; + old_head = ::Kokkos::atomic_compare_exchange(&m_head, old_head, &node); + + if(old_head_tmp == old_head) return true; + } + + // Failed, replace 'task->m_next' value since 'task' remains + // not a member of a queue. + + // TODO @tasking @memory_order DSH this should have a memory order and not a memory fence + LinkedListNodeAccess::mark_as_not_enqueued(node); + + // fence to emulate acquire semantics on next + // Do not proceed until 'next' has been stored. + ::Kokkos::memory_fence(); + + return false; + } + + bool _is_empty() const noexcept { + // TODO @tasking @memory_order DSH make this an atomic load with memory order + return (volatile node_type*)this->m_head == (node_type*)EndTag; + } + +}; + +//------------------------------------------------------------------------------ +//------------------------------------------------------------------------------ + +template +class LockBasedLIFO + : private LockBasedLIFOCommon +{ + +private: + + using base_t = LockBasedLIFOCommon; + using node_type = typename base_t::node_type; + +public: + + using value_type = typename base_t::value_type; // = T + using intrusive_node_base_type = SimpleSinglyLinkedListNode<>; + +public: + + + LockBasedLIFO() = default; + LockBasedLIFO(LockBasedLIFO const&) = delete; + LockBasedLIFO(LockBasedLIFO&&) = delete; + LockBasedLIFO& operator=(LockBasedLIFO const&) = delete; + LockBasedLIFO& operator=(LockBasedLIFO&&) = delete; + + ~LockBasedLIFO() = default; + + + bool empty() const noexcept { + // TODO @tasking @memory_order DSH memory order + return this->_is_empty(); + } + + KOKKOS_INLINE_FUNCTION + OptionalRef pop(bool abort_on_locked = false) + { + // Put this in here to avoid requiring value_type to be complete until now. + static_assert( + std::is_base_of::value, + "Intrusive linked-list value_type must be derived from intrusive_node_base_type" + ); + + // We can't use the static constexpr LockTag directly because + // atomic_compare_exchange needs to bind a reference to that, and you + // can't do that with static constexpr variables. + auto* const lock_tag = (node_type*)base_t::LockTag; + + // TODO @tasking @memory_order DSH shouldn't this be a relaxed atomic load? + // start with the return value equal to the head + auto* rv = this->m_head; + + // Retry until the lock is acquired or the queue is empty. + while(rv != (node_type*)base_t::EndTag) { + + // The only possible values for the queue are + // (1) lock, (2) end, or (3) a valid task. + // Thus zero will never appear in the queue. + // + // If queue is locked then just read by guaranteeing the CAS will fail. + KOKKOS_ASSERT(rv != nullptr); + + if(rv == lock_tag) { + // TODO @tasking @memory_order DSH this should just be an atomic load followed by a continue + // just set rv to nullptr for now, effectively turning the + // atomic_compare_exchange below into a load + rv = nullptr; + if(abort_on_locked) { + break; + } + } + + auto* const old_rv = rv; + + // TODO @tasking @memory_order DSH this should be a weak compare exchange in a loop + rv = Kokkos::atomic_compare_exchange(&(this->m_head), old_rv, lock_tag); + + if(rv == old_rv) { + // CAS succeeded and queue is locked + // + // This thread has locked the queue and removed 'rv' from the queue. + // Extract the next entry of the queue from 'rv->m_next' + // and mark 'rv' as popped from a queue by setting + // 'rv->m_next = nullptr'. + // + // Place the next entry in the head of the queue, + // which also unlocks the queue. + // + // This thread has exclusive access to + // the queue and the popped task's m_next. + + // TODO @tasking @memory_order DSH check whether the volatile is needed here + auto* volatile& next = LinkedListNodeAccess::next_ptr(*rv); //->m_next; + + // This algorithm is not lockfree because a adversarial scheduler could + // context switch this thread at this point and the rest of the threads + // calling this method would never make forward progress + + // TODO @tasking @memory_order DSH I think this needs to be a atomic store release (and the memory fence needs to be removed) + // TODO @tasking DSH prove that this doesn't need to be a volatile store + // Lock is released here + this->m_head = next; + + // Mark rv as popped by assigning nullptr to the next + LinkedListNodeAccess::mark_as_not_enqueued(*rv); + + Kokkos::memory_fence(); + + return OptionalRef{ *static_cast(rv) }; + } + + // Otherwise, the CAS got a value that didn't match (either because + // another thread locked the queue and we observed the lock tag or because + // another thread replaced the head and now we want to try to lock the + // queue with that as the popped item. Either way, try again. + } + + // Return an empty OptionalRef by calling the default constructor + return { }; + } + + KOKKOS_INLINE_FUNCTION + OptionalRef + steal() + { + // TODO @tasking @optimization DSH do this with fewer retries + return pop(/* abort_on_locked = */ true); + } + + KOKKOS_INLINE_FUNCTION + bool push(node_type& node) + { + while(!this->_try_push_node(node)) { /* retry until success */ } + // for consistency with push interface on other queue types: + return true; + } + + KOKKOS_INLINE_FUNCTION + bool push(node_type&& node) + { + // Just forward to the lvalue version + return push(node); + } + +}; + + +/** @brief A Multiple Producer, Single Consumer Queue with some special semantics + * + * This multi-producer, single consumer queue has the following semantics: + * + * - Any number of threads may call `try_emplace`/`try_push` + * + These operations are lock-free. + * - Exactly one thread calls `consume()`, and the call occurs exactly once + * in the lifetime of the queue. + * + This operation is lock-free (and wait-free w.r.t. producers) + * - Any calls to `try_push` that happen-before the call to + * `consume()` will succeed and return an true, such that the `consume()` + * call will visit that node. + * - Any calls to `try_push` for which the single call to `consume()` + * happens-before those calls will return false and the node given as + * an argument to `try_push` will not be visited by consume() + * + * + * @tparam T The type of items in the queue + * + */ +template +class SingleConsumeOperationLIFO + : private LockBasedLIFOCommon +{ +private: + + using base_t = LockBasedLIFOCommon; + using node_type = typename base_t::node_type; + + // Allows us to reuse the existing infrastructure for + static constexpr auto ConsumedTag = base_t::LockTag; + +public: + + using value_type = typename base_t::value_type; // = T + + KOKKOS_INLINE_FUNCTION + SingleConsumeOperationLIFO() noexcept = default; + + SingleConsumeOperationLIFO(SingleConsumeOperationLIFO const&) = delete; + SingleConsumeOperationLIFO(SingleConsumeOperationLIFO&&) = delete; + SingleConsumeOperationLIFO& operator=(SingleConsumeOperationLIFO const&) = delete; + SingleConsumeOperationLIFO& operator=(SingleConsumeOperationLIFO&&) = delete; + + KOKKOS_INLINE_FUNCTION + ~SingleConsumeOperationLIFO() = default; + + KOKKOS_INLINE_FUNCTION + bool empty() const noexcept { + // TODO @tasking @memory_order DSH memory order + return this->_is_empty(); + } + + KOKKOS_INLINE_FUNCTION + bool is_consumed() const noexcept { + // TODO @tasking @memory_order DSH memory order? + return this->m_head == (node_type*)ConsumedTag; + } + + KOKKOS_INLINE_FUNCTION + bool try_push(node_type& node) + { + return this->_try_push_node(node); + // Ensures: (return value is true) || (node.is_enqueued() == false); + } + + template + KOKKOS_INLINE_FUNCTION + void consume(Function&& f) { + auto* const consumed_tag = (node_type*)ConsumedTag; + + // Swap the Consumed tag into the head of the queue: + + // (local variable used for assertion only) + // TODO @tasking @memory_order DSH this should have memory order release, I think + Kokkos::memory_fence(); + auto old_head = Kokkos::atomic_exchange(&(this->m_head), consumed_tag); + + // Assert that the queue wasn't consumed before this + // This can't be an expects clause because the acquire fence on the read + // would be a side-effect + KOKKOS_ASSERT(old_head != consumed_tag); + + // We now have exclusive access to the queue; loop over it and call + // the user function + while(old_head != (node_type*)base_t::EndTag) { + + // get the Node to make the call with + auto* call_arg = old_head; + + // advance the head + old_head = LinkedListNodeAccess::next_ptr(*old_head); + + // Mark as popped before proceeding + LinkedListNodeAccess::mark_as_not_enqueued(*call_arg); + + // Call the user function + auto& arg = *static_cast(call_arg); + f(std::move(arg)); + + } + + } + +}; + +} // end namespace Impl +} // end namespace Kokkos + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +namespace Kokkos { +namespace Impl { + +struct TaskQueueTraitsLockBased +{ + + // TODO @tasking @documentation DSH document what concepts these match + + template + using ready_queue_type = LockBasedLIFO; + + template + using waiting_queue_type = SingleConsumeOperationLIFO; + + template + using intrusive_task_base_type = + typename ready_queue_type::intrusive_node_base_type; + + static constexpr auto ready_queue_insertion_may_fail = false; + +}; + + +} // end namespace Impl +} // end namespace Kokkos + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +#endif /* defined KOKKOS_ENABLE_TASKDAG */ +#endif /* #ifndef KOKKOS_IMPL_LIFO_HPP */ + diff --git a/lib/kokkos/core/src/impl/Kokkos_LinkedListNode.hpp b/lib/kokkos/core/src/impl/Kokkos_LinkedListNode.hpp new file mode 100644 index 0000000000000000000000000000000000000000..78a6faca907069b3a8cfe202d481ff80ea9ba5a8 --- /dev/null +++ b/lib/kokkos/core/src/impl/Kokkos_LinkedListNode.hpp @@ -0,0 +1,206 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +// Experimental unified task-data parallel manycore LDRD + +#ifndef KOKKOS_IMPL_LINKEDLISTNODE_HPP +#define KOKKOS_IMPL_LINKEDLISTNODE_HPP + +#include +#ifdef KOKKOS_ENABLE_TASKDAG // Note: implies CUDA_VERSION >= 8000 if using CUDA + +#include + +#include +#include +#include // KOKKOS_EXPECTS + +#include // atomic_compare_exchange, atomic_fence + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +namespace Kokkos { +namespace Impl { + +struct LinkedListNodeAccess; + +template < + uintptr_t NotEnqueuedValue = 0, + template class PointerTemplate = std::add_pointer +> +struct SimpleSinglyLinkedListNode +{ + +private: + + using pointer_type = typename PointerTemplate::type; + + pointer_type m_next = reinterpret_cast(NotEnqueuedValue); + + // These are private because they are an implementation detail of the queue + // and should not get added to the value type's interface via the intrusive + // wrapper. + + KOKKOS_INLINE_FUNCTION + void mark_as_not_enqueued() noexcept { + // TODO @tasking @memory_order DSH make this an atomic store with memory order + m_next = (pointer_type)NotEnqueuedValue; + } + + KOKKOS_INLINE_FUNCTION + void mark_as_not_enqueued() volatile noexcept { + // TODO @tasking @memory_order DSH make this an atomic store with memory order + m_next = (pointer_type)NotEnqueuedValue; + } + + KOKKOS_INLINE_FUNCTION + pointer_type& _next_ptr() noexcept { + return m_next; + } + + KOKKOS_INLINE_FUNCTION + pointer_type volatile& _next_ptr() volatile noexcept { + return m_next; + } + + KOKKOS_INLINE_FUNCTION + pointer_type const& _next_ptr() const noexcept { + return m_next; + } + + KOKKOS_INLINE_FUNCTION + pointer_type const volatile& _next_ptr() const volatile noexcept { + return m_next; + } + + friend struct LinkedListNodeAccess; + +public: + + // KOKKOS_CONSTEXPR_14 + KOKKOS_INLINE_FUNCTION + bool is_enqueued() const noexcept { + // TODO @tasking @memory_order DSH make this an atomic load with memory order + return m_next != reinterpret_cast(NotEnqueuedValue); + } + + // KOKKOS_CONSTEXPR_14 + KOKKOS_INLINE_FUNCTION + bool is_enqueued() const volatile noexcept { + // TODO @tasking @memory_order DSH make this an atomic load with memory order + return m_next != reinterpret_cast(NotEnqueuedValue); + } + +}; + +/// Attorney for LinkedListNode, since user types inherit from it +struct LinkedListNodeAccess +{ + + template + KOKKOS_INLINE_FUNCTION + static void mark_as_not_enqueued(Node& node) noexcept { + node.mark_as_not_enqueued(); + } + + template + KOKKOS_INLINE_FUNCTION + static void mark_as_not_enqueued(Node volatile& node) noexcept { + node.mark_as_not_enqueued(); + } + + template + KOKKOS_INLINE_FUNCTION + static + typename Node::pointer_type& + next_ptr(Node& node) noexcept { + return node._next_ptr(); + } + + template + KOKKOS_INLINE_FUNCTION + static + typename Node::pointer_type& + next_ptr(Node volatile& node) noexcept { + return node._next_ptr(); + } + + template + KOKKOS_INLINE_FUNCTION + static + typename Node::pointer_type& + next_ptr(Node const& node) noexcept { + return node._next_ptr(); + } + + template + KOKKOS_INLINE_FUNCTION + static + typename Node::pointer_type& + prev_ptr(Node& node) noexcept { + return node._prev_ptr(); + } + + template + KOKKOS_INLINE_FUNCTION + static + typename Node::pointer_type& + prev_ptr(Node const& node) noexcept { + return node._prev_ptr(); + } + +}; + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +} // end namespace Impl +} // end namespace Kokkos + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +#endif /* defined KOKKOS_ENABLE_TASKDAG */ +#endif /* #ifndef KOKKOS_IMPL_LINKEDLISTNODE_HPP */ + diff --git a/lib/kokkos/core/src/impl/Kokkos_MemoryPoolAllocator.hpp b/lib/kokkos/core/src/impl/Kokkos_MemoryPoolAllocator.hpp new file mode 100644 index 0000000000000000000000000000000000000000..b4629df5b0a4260013ebe9d993fff885f81513be --- /dev/null +++ b/lib/kokkos/core/src/impl/Kokkos_MemoryPoolAllocator.hpp @@ -0,0 +1,140 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +// Experimental unified task-data parallel manycore LDRD + +#ifndef KOKKOS_IMPL_MEMORYPOOLALLOCATOR_HPP +#define KOKKOS_IMPL_MEMORYPOOLALLOCATOR_HPP + +#include + +#include + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- +namespace Kokkos { +namespace Impl { + +template +class MemoryPoolAllocator { +public: + + using memory_pool = MemoryPool; + +private: + + memory_pool m_pool; + +public: + + KOKKOS_INLINE_FUNCTION + MemoryPoolAllocator() = default; + KOKKOS_INLINE_FUNCTION + MemoryPoolAllocator(MemoryPoolAllocator const&) = default; + KOKKOS_INLINE_FUNCTION + MemoryPoolAllocator(MemoryPoolAllocator&&) = default; + KOKKOS_INLINE_FUNCTION + MemoryPoolAllocator& operator=(MemoryPoolAllocator const&) = default; + KOKKOS_INLINE_FUNCTION + MemoryPoolAllocator& operator=(MemoryPoolAllocator&&) = default; + KOKKOS_INLINE_FUNCTION + ~MemoryPoolAllocator() = default; + + KOKKOS_INLINE_FUNCTION + explicit MemoryPoolAllocator(memory_pool const& arg_pool) : m_pool(arg_pool) { } + KOKKOS_INLINE_FUNCTION + explicit MemoryPoolAllocator(memory_pool&& arg_pool) : m_pool(std::move(arg_pool)) { } + +public: + + using value_type = T; + using pointer = T*; + using size_type = typename MemoryPool::memory_space::size_type; + using difference_type = typename std::make_signed::type; + + template + struct rebind { + using other = MemoryPoolAllocator; + }; + + KOKKOS_INLINE_FUNCTION + pointer allocate(size_t n) { + void* rv = m_pool.allocate(n * sizeof(T)); + if(rv == nullptr) { + Kokkos::abort("Kokkos MemoryPool allocator failed to allocate memory"); + } + return reinterpret_cast(rv); + } + + KOKKOS_INLINE_FUNCTION + void deallocate(T* ptr, size_t n) { + m_pool.deallocate(ptr, n * sizeof(T)); + } + + KOKKOS_INLINE_FUNCTION + size_type max_size() const { + return m_pool.max_block_size(); + } + + KOKKOS_INLINE_FUNCTION + bool operator==(MemoryPoolAllocator const& other) const { + return m_pool == other.m_pool; + } + + KOKKOS_INLINE_FUNCTION + bool operator!=(MemoryPoolAllocator const& other) const { + return !(*this == other); + } + +}; + +} // end namespace Impl +} // end namespace Kokkos + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + + + +#endif /* #ifndef KOKKOS_IMPL_MEMORYPOOLALLOCATOR_HPP */ + diff --git a/lib/kokkos/core/src/impl/Kokkos_MultipleTaskQueue.hpp b/lib/kokkos/core/src/impl/Kokkos_MultipleTaskQueue.hpp new file mode 100644 index 0000000000000000000000000000000000000000..ed8d2be5aea514e9cb61e0221e6c2d916a4a0cdc --- /dev/null +++ b/lib/kokkos/core/src/impl/Kokkos_MultipleTaskQueue.hpp @@ -0,0 +1,616 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#ifndef KOKKOS_IMPL_MULTIPLETASKQUEUE_HPP +#define KOKKOS_IMPL_MULTIPLETASKQUEUE_HPP + +#include +#if defined( KOKKOS_ENABLE_TASKDAG ) + +#include +#include + +#include + +#include +#include + +#include +#include +#include +#include +#include +#include + +#include +#include +#include + + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +namespace Kokkos { +namespace Impl { + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +// A *non*-concurrent linked list of tasks that failed to be enqueued +// (We can't reuse the wait queue for this because of the semantics of that +// queue that require it to be popped exactly once, and if a task has failed +// to be enqueued, it has already been marked ready) +template +struct FailedQueueInsertionLinkedListSchedulingInfo { + using task_base_type = TaskNode; + task_base_type* next = nullptr; +}; + +struct EmptyTaskSchedulingInfo { }; + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +template < + class ExecSpace, + class MemorySpace, + class TaskQueueTraits, + class MemoryPool +> +class MultipleTaskQueue; + +template +struct MultipleTaskQueueTeamEntry { +public: + + using task_base_type = TaskNode; + using runnable_task_base_type = RunnableTaskBase; + using ready_queue_type = typename TaskQueueTraits::template ready_queue_type; + using task_queue_traits = TaskQueueTraits; + using task_scheduling_info_type = typename std::conditional< + TaskQueueTraits::ready_queue_insertion_may_fail, + FailedQueueInsertionLinkedListSchedulingInfo, + EmptyTaskSchedulingInfo + >::type; + +private: + + // Number of allowed priorities + static constexpr int NumPriorities = 3; + + ready_queue_type m_ready_queues[NumPriorities][2]; + + task_base_type* m_failed_heads[NumPriorities][2]; + + KOKKOS_INLINE_FUNCTION + task_base_type*& + failed_head_for(runnable_task_base_type const& task) + { + return m_failed_heads[int(task.get_priority())][int(task.get_task_type())]; + } + + template + KOKKOS_INLINE_FUNCTION + OptionalRef + _pop_failed_insertion( + int priority, TaskType type, + typename std::enable_if< + task_queue_traits::ready_queue_insertion_may_fail + and std::is_void<_always_void>::value, + void* + >::type = nullptr + ) { + auto* rv_ptr = m_failed_heads[priority][(int)type]; + if(rv_ptr) { + m_failed_heads[priority][(int)type] = + rv_ptr->as_runnable_task() + .template scheduling_info_as() + .next; + return OptionalRef{ *rv_ptr }; + } + else { + return OptionalRef{ nullptr }; + } + } + + template + KOKKOS_INLINE_FUNCTION + OptionalRef + _pop_failed_insertion( + int priority, TaskType type, + typename std::enable_if< + not task_queue_traits::ready_queue_insertion_may_fail + and std::is_void<_always_void>::value, + void* + >::type = nullptr + ) { + return OptionalRef{ nullptr }; + } + +public: + + KOKKOS_INLINE_FUNCTION + MultipleTaskQueueTeamEntry() { + for(int iPriority = 0; iPriority < NumPriorities; ++iPriority) { + for(int iType = 0; iType < 2; ++iType) { + m_failed_heads[iPriority][iType] = nullptr; + } + } + } + + + KOKKOS_INLINE_FUNCTION + OptionalRef + try_to_steal_ready_task() + { + auto return_value = OptionalRef{}; + // prefer lower priority tasks when stealing + for(int i_priority = NumPriorities-1; i_priority >= 0; --i_priority) { + // Check for a single task with this priority + return_value = m_ready_queues[i_priority][TaskSingle].steal(); + if(return_value) return return_value; + + // Check for a team task with this priority + return_value = m_ready_queues[i_priority][TaskTeam].steal(); + if(return_value) return return_value; + + } + return return_value; + } + + KOKKOS_INLINE_FUNCTION + OptionalRef + pop_ready_task() + { + auto return_value = OptionalRef{}; + for(int i_priority = 0; i_priority < NumPriorities; ++i_priority) { + return_value = _pop_failed_insertion(i_priority, TaskTeam); + if(not return_value) return_value = m_ready_queues[i_priority][TaskTeam].pop(); + if(return_value) return return_value; + + // Check for a single task with this priority + return_value = _pop_failed_insertion(i_priority, TaskSingle); + if(not return_value) return_value = m_ready_queues[i_priority][TaskSingle].pop(); + if(return_value) return return_value; + } + return return_value; + } + + KOKKOS_INLINE_FUNCTION + ready_queue_type& + team_queue_for(runnable_task_base_type const& task) + { + return m_ready_queues[int(task.get_priority())][int(task.get_task_type())]; + } + + + template + KOKKOS_INLINE_FUNCTION + void do_handle_failed_insertion( + runnable_task_base_type&& task, + typename std::enable_if< + task_queue_traits::ready_queue_insertion_may_fail + and std::is_void<_always_void>::value, + void* + >::type = nullptr + ) + { + // failed insertions, if they happen, must be from the only thread that + // is allowed to push to m_ready_queues, so this linked-list insertion is not + // concurrent + auto& node = task.template scheduling_info_as(); + auto*& head = failed_head_for(task); + node.next = head; + head = &task; + } + + template + KOKKOS_INLINE_FUNCTION + void do_handle_failed_insertion( + runnable_task_base_type&& task, + typename std::enable_if< + not task_queue_traits::ready_queue_insertion_may_fail + and std::is_void<_always_void>::value, + void* + >::type = nullptr + ) + { + Kokkos::abort("should be unreachable!"); + } + + + template + KOKKOS_INLINE_FUNCTION + void + flush_failed_insertions( + int priority, + int task_type, + typename std::enable_if< + task_queue_traits::ready_queue_insertion_may_fail + and std::is_void<_always_void>::value, // just to make this dependent on template parameter + int + >::type = 0 + ) { + // TODO @tasking @minor DSH this somethimes gets some things out of LIFO order, which may be undesirable (but not a bug) + + + auto*& failed_head = m_failed_heads[priority][task_type]; + auto& team_queue = m_ready_queues[priority][task_type]; + + while(failed_head != nullptr) { + bool success = team_queue.push(*failed_head); + if(success) { + // Step to the next linked list element + failed_head = failed_head->as_runnable_task() + .template scheduling_info_as().next; + } + else { + // no more room, stop traversing and leave the head where it is + break; + } + } + } + + + template + KOKKOS_INLINE_FUNCTION + void + flush_failed_insertions( + int, int, + typename std::enable_if< + not task_queue_traits::ready_queue_insertion_may_fail + and std::is_void<_always_void>::value, // just to make this dependent on template parameter + int + >::type = 0 + ) { } + + + KOKKOS_INLINE_FUNCTION + void + flush_all_failed_insertions() { + for(int iPriority = 0; iPriority < NumPriorities; ++iPriority) { + flush_failed_insertions(iPriority, (int)TaskType::TaskTeam); + flush_failed_insertions(iPriority, (int)TaskType::TaskSingle); + } + } + + + template + KOKKOS_INLINE_FUNCTION + void + do_schedule_runnable( + MultipleTaskQueue& queue, + RunnableTaskBase&& task, + TeamSchedulerInfo const& info + + ) { + // Push on any nodes that failed to enqueue + auto& team_queue = team_queue_for(task); + auto priority = task.get_priority(); + auto task_type = task.get_task_type(); + + // First schedule the task + queue.schedule_runnable_to_queue( + std::move(task), + team_queue, + info + ); + + // Task may be enqueued and may be run at any point; don't touch it (hence + // the use of move semantics) + flush_failed_insertions((int)priority, (int)task_type); + } + + + +}; + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +template < + class ExecSpace, + class MemorySpace, + class TaskQueueTraits, + class MemoryPool +> +class MultipleTaskQueue final + : public TaskQueueMemoryManager, + public TaskQueueCommonMixin>, + private ObjectWithVLAEmulation< + MultipleTaskQueue, + MultipleTaskQueueTeamEntry + > +{ +public: + + using task_queue_type = MultipleTaskQueue; // mark as task_queue concept + using task_queue_traits = TaskQueueTraits; + using task_base_type = TaskNode; + using ready_queue_type = typename TaskQueueTraits::template ready_queue_type; + +private: + + using base_t = TaskQueueMemoryManager; + using common_mixin_t = TaskQueueCommonMixin; + using vla_emulation_base_t = ObjectWithVLAEmulation< + MultipleTaskQueue, + MultipleTaskQueueTeamEntry + >; + + // Allow private inheritance from ObjectWithVLAEmulation + friend struct VLAEmulationAccess; + +public: + + struct SchedulerInfo { + using team_queue_id_t = int32_t; + static constexpr team_queue_id_t NoAssociatedTeam = -1; + team_queue_id_t team_association = NoAssociatedTeam; + + using scheduler_info_type = SchedulerInfo; + + KOKKOS_INLINE_FUNCTION + constexpr explicit SchedulerInfo(team_queue_id_t association) noexcept + : team_association(association) + { } + + KOKKOS_INLINE_FUNCTION + SchedulerInfo() = default; + + KOKKOS_INLINE_FUNCTION + SchedulerInfo(SchedulerInfo const&) = default; + + KOKKOS_INLINE_FUNCTION + SchedulerInfo(SchedulerInfo&&) = default; + + KOKKOS_INLINE_FUNCTION + SchedulerInfo& operator=(SchedulerInfo const&) = default; + + KOKKOS_INLINE_FUNCTION + SchedulerInfo& operator=(SchedulerInfo&&) = default; + + KOKKOS_INLINE_FUNCTION + ~SchedulerInfo() = default; + + }; + + using task_scheduling_info_type = typename std::conditional< + TaskQueueTraits::ready_queue_insertion_may_fail, + FailedQueueInsertionLinkedListSchedulingInfo, + EmptyTaskSchedulingInfo + >::type; + using team_scheduler_info_type = SchedulerInfo; + + using runnable_task_base_type = RunnableTaskBase; + + template + // requires TaskScheduler && TaskFunctor + using runnable_task_type = RunnableTask< + task_queue_traits, Scheduler, typename Functor::value_type, Functor + >; + + using aggregate_task_type = AggregateTask; + + // Number of allowed priorities + static constexpr int NumPriorities = 3; + + KOKKOS_INLINE_FUNCTION + constexpr typename vla_emulation_base_t::vla_entry_count_type + n_queues() const noexcept { return this->n_vla_entries(); } + +public: + + //---------------------------------------------------------------------------- + // {{{2 + + MultipleTaskQueue() = delete; + MultipleTaskQueue(MultipleTaskQueue const&) = delete; + MultipleTaskQueue(MultipleTaskQueue&&) = delete; + MultipleTaskQueue& operator=(MultipleTaskQueue const&) = delete; + MultipleTaskQueue& operator=(MultipleTaskQueue&&) = delete; + + MultipleTaskQueue( + typename base_t::execution_space const& arg_execution_space, + typename base_t::memory_space const&, + typename base_t::memory_pool const& arg_memory_pool + ) : base_t(arg_memory_pool), + vla_emulation_base_t( + Impl::TaskQueueSpecialization< + // TODO @tasking @generalization DSH avoid referencing SimpleTaskScheduler directly? + SimpleTaskScheduler + >::get_max_team_count(arg_execution_space) + ) + { } + + // end Constructors, destructors, and assignment }}}2 + //---------------------------------------------------------------------------- + + KOKKOS_FUNCTION + void + schedule_runnable( + runnable_task_base_type&& task, + team_scheduler_info_type const& info + ) { + auto team_association = info.team_association; + // Should only not be assigned if this is a host spawn... + if(team_association == team_scheduler_info_type::NoAssociatedTeam) { + team_association = 0; + } + this->vla_value_at(team_association).do_schedule_runnable(*this, std::move(task), info); + // Task may be enqueued and may be run at any point; don't touch it (hence + // the use of move semantics) + } + + KOKKOS_FUNCTION + OptionalRef + pop_ready_task( + team_scheduler_info_type const& info + ) + { + KOKKOS_EXPECTS(info.team_association != team_scheduler_info_type::NoAssociatedTeam); + + auto return_value = OptionalRef{}; + auto team_association = info.team_association; + + // always loop in order of priority first, then prefer team tasks over single tasks + auto& team_queue_info = this->vla_value_at(team_association); + + if(task_queue_traits::ready_queue_insertion_may_fail) { + team_queue_info.flush_all_failed_insertions(); + } + + return_value = team_queue_info.pop_ready_task(); + + if(not return_value) { + + // loop through the rest of the teams and try to steal + for( + auto isteal = (team_association + 1) % this->n_queues(); + isteal != team_association; + isteal = (isteal + 1) % this->n_queues() + ) { + return_value = this->vla_value_at(isteal).try_to_steal_ready_task(); + if(return_value) { break; } + } + + // Note that this is where we'd update the task's scheduling info + } + // if nothing was found, return a default-constructed (empty) OptionalRef + return return_value; + } + + + // TODO @tasking @generalization DSH make this a property-based customization point + KOKKOS_INLINE_FUNCTION + team_scheduler_info_type + initial_team_scheduler_info(int rank_in_league) const noexcept { + return team_scheduler_info_type{ + typename team_scheduler_info_type::team_queue_id_t(rank_in_league % n_queues()) + }; + } + + // TODO @tasking @generalization DSH make this a property-based customization point + static /* KOKKOS_CONSTEXPR_14 */ size_t + task_queue_allocation_size( + typename base_t::execution_space const& exec_space, + typename base_t::memory_space const&, + typename base_t::memory_pool const& + ) + { + using specialization = + Impl::TaskQueueSpecialization< + // TODO @tasking @generalization DSH avoid referencing SimpleTaskScheduler directly? + SimpleTaskScheduler + >; + + return vla_emulation_base_t::required_allocation_size( + /* num_vla_entries = */ specialization::get_max_team_count(exec_space) + ); + } + + // Provide a sensible default that can be overridden + KOKKOS_INLINE_FUNCTION + void update_scheduling_info_from_completed_predecessor( + runnable_task_base_type& ready_task, + runnable_task_base_type const& predecessor + ) const + { + // Do nothing; we're using the extra storage for the failure linked list + } + + // Provide a sensible default that can be overridden + KOKKOS_INLINE_FUNCTION + void update_scheduling_info_from_completed_predecessor( + aggregate_task_type& aggregate, + runnable_task_base_type const& predecessor + ) const + { + // Do nothing; we're using the extra storage for the failure linked list + } + + // Provide a sensible default that can be overridden + KOKKOS_INLINE_FUNCTION + void update_scheduling_info_from_completed_predecessor( + aggregate_task_type& aggregate, + aggregate_task_type const& predecessor + ) const + { + // Do nothing; we're using the extra storage for the failure linked list + } + + // Provide a sensible default that can be overridden + KOKKOS_INLINE_FUNCTION + void update_scheduling_info_from_completed_predecessor( + runnable_task_base_type& ready_task, + aggregate_task_type const& predecessor + ) const + { + // Do nothing; we're using the extra storage for the failure linked list + } + + KOKKOS_INLINE_FUNCTION + void + handle_failed_ready_queue_insertion( + runnable_task_base_type&& task, + ready_queue_type&, + team_scheduler_info_type const& info + ) { + KOKKOS_EXPECTS(info.team_association != team_scheduler_info_type::NoAssociatedTeam); + + this->vla_value_at(info.team_association).do_handle_failed_insertion( + std::move(task) + ); + } +}; + + +} /* namespace Impl */ +} /* namespace Kokkos */ + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +#endif /* #if defined( KOKKOS_ENABLE_TASKDAG ) */ +#endif /* #ifndef KOKKOS_IMPL_MULTIPLETASKQUEUE_HPP */ + diff --git a/lib/kokkos/core/src/impl/Kokkos_OptionalRef.hpp b/lib/kokkos/core/src/impl/Kokkos_OptionalRef.hpp new file mode 100644 index 0000000000000000000000000000000000000000..bf83d1831c2550fc88c2f7780fb8c72ea8312651 --- /dev/null +++ b/lib/kokkos/core/src/impl/Kokkos_OptionalRef.hpp @@ -0,0 +1,242 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +// Experimental unified task-data parallel manycore LDRD + +#ifndef KOKKOS_IMPL_OPTIONALREF_HPP +#define KOKKOS_IMPL_OPTIONALREF_HPP + +#include + +#include + +#include +#include + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- +namespace Kokkos { +namespace Impl { + +struct InPlaceTag { }; + +template +struct OptionalRef { +private: + + ObservingRawPtr m_value = nullptr; + +public: + + using value_type = T; + + KOKKOS_INLINE_FUNCTION + OptionalRef() = default; + + KOKKOS_INLINE_FUNCTION + OptionalRef(OptionalRef const&) = default; + + KOKKOS_INLINE_FUNCTION + OptionalRef(OptionalRef&&) = default; + + KOKKOS_INLINE_FUNCTION + OptionalRef& operator=(OptionalRef const&) = default; + + KOKKOS_INLINE_FUNCTION + // Can't return a reference to volatile OptionalRef, since GCC issues a warning about + // reference to volatile not accessing the underlying value + void + operator=(OptionalRef const volatile& other) volatile noexcept + { + m_value = other.m_value; + } + + KOKKOS_INLINE_FUNCTION + OptionalRef& operator=(OptionalRef&&) = default; + + KOKKOS_INLINE_FUNCTION + ~OptionalRef() = default; + + KOKKOS_INLINE_FUNCTION + explicit OptionalRef(T& arg_value) : m_value(&arg_value) { } + + KOKKOS_INLINE_FUNCTION + explicit OptionalRef(std::nullptr_t) : m_value(nullptr) { } + + KOKKOS_INLINE_FUNCTION + OptionalRef& operator=(T& arg_value) { m_value = &arg_value; return *this; } + + KOKKOS_INLINE_FUNCTION + OptionalRef& operator=(std::nullptr_t) { m_value = nullptr; return *this; } + + //---------------------------------------- + + KOKKOS_INLINE_FUNCTION + OptionalRef::type> + as_volatile() volatile noexcept { + return + OptionalRef::type>(*(*this)); + } + + KOKKOS_INLINE_FUNCTION + OptionalRef::type>::type> + as_volatile() const volatile noexcept { + return + OptionalRef::type>::type>(*(*this)); + } + + + //---------------------------------------- + + KOKKOS_INLINE_FUNCTION + T& operator*() & { + KOKKOS_EXPECTS(this->has_value()); + return *m_value; + } + + KOKKOS_INLINE_FUNCTION + T const& operator*() const & { + KOKKOS_EXPECTS(this->has_value()); + return *m_value; + } + + KOKKOS_INLINE_FUNCTION + T volatile& operator*() volatile & { + KOKKOS_EXPECTS(this->has_value()); + return *m_value; + } + + KOKKOS_INLINE_FUNCTION + T const volatile& operator*() const volatile & { + KOKKOS_EXPECTS(this->has_value()); + return *m_value; + } + + KOKKOS_INLINE_FUNCTION + T&& operator*() && { + KOKKOS_EXPECTS(this->has_value()); + return std::move(*m_value); + } + + KOKKOS_INLINE_FUNCTION + T* operator->() { + KOKKOS_EXPECTS(this->has_value()); + return m_value; + } + + KOKKOS_INLINE_FUNCTION + T const* operator->() const { + KOKKOS_EXPECTS(this->has_value()); + return m_value; + } + + KOKKOS_INLINE_FUNCTION + T volatile* operator->() volatile { + KOKKOS_EXPECTS(this->has_value()); + return m_value; + } + + KOKKOS_INLINE_FUNCTION + T const volatile* operator->() const volatile { + KOKKOS_EXPECTS(this->has_value()); + return m_value; + } + + KOKKOS_INLINE_FUNCTION + T* get() { + return m_value; + } + + KOKKOS_INLINE_FUNCTION + T const* get() const { + return m_value; + } + + KOKKOS_INLINE_FUNCTION + T volatile* get() volatile { + return m_value; + } + + KOKKOS_INLINE_FUNCTION + T const volatile* get() const volatile { + return m_value; + } + + //---------------------------------------- + + KOKKOS_INLINE_FUNCTION + operator bool() { return m_value != nullptr; } + + KOKKOS_INLINE_FUNCTION + operator bool() const { return m_value != nullptr; } + + KOKKOS_INLINE_FUNCTION + operator bool() volatile { return m_value != nullptr; } + + KOKKOS_INLINE_FUNCTION + operator bool() const volatile { return m_value != nullptr; } + + KOKKOS_INLINE_FUNCTION + bool has_value() { return m_value != nullptr; } + + KOKKOS_INLINE_FUNCTION + bool has_value() const { return m_value != nullptr; } + + KOKKOS_INLINE_FUNCTION + bool has_value() volatile { return m_value != nullptr; } + + KOKKOS_INLINE_FUNCTION + bool has_value() const volatile { return m_value != nullptr; } + +}; + +} // end namespace Impl +} // end namespace Kokkos + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + + + +#endif /* #ifndef KOKKOS_IMPL_OPTIONALREF_HPP */ + diff --git a/lib/kokkos/core/src/impl/Kokkos_Serial_Task.cpp b/lib/kokkos/core/src/impl/Kokkos_Serial_Task.cpp index d84a8546225808b9ac8a26de72fe61e394050989..687a0e9c371292b81ce9ebde90bb52e037397083 100644 --- a/lib/kokkos/core/src/impl/Kokkos_Serial_Task.cpp +++ b/lib/kokkos/core/src/impl/Kokkos_Serial_Task.cpp @@ -55,104 +55,7 @@ namespace Kokkos { namespace Impl { -template class TaskQueue< Kokkos::Serial > ; - -void TaskQueueSpecialization< Kokkos::Serial >::execute - ( TaskQueue< Kokkos::Serial > * const queue ) -{ - using exec_space = Kokkos::Serial ; - using tqs_queue_type = TaskQueue< exec_space > ; - using task_root_type = TaskBase< void , void , void > ; - using Member = Impl::HostThreadTeamMember< exec_space > ; - - task_root_type * const end = (task_root_type *) task_root_type::EndTag ; - - // Set default buffers - serial_resize_thread_team_data( 0 /* global reduce buffer */ - , 512 /* team reduce buffer */ - , 0 /* team shared buffer */ - , 0 /* thread local buffer */ - ); - - Impl::HostThreadTeamData * const data = Impl::serial_get_thread_team_data(); - - Member exec( *data ); - - // Loop until all queues are empty - while ( 0 < queue->m_ready_count ) { - - task_root_type * task = end ; - - for ( int i = 0 ; i < tqs_queue_type::NumQueue && end == task ; ++i ) { - for ( int j = 0 ; j < 2 && end == task ; ++j ) { - task = tqs_queue_type::pop_ready_task( & queue->m_ready[i][j] ); - } - } - - if ( end != task ) { - - // pop_ready_task resulted in lock == task->m_next - // In the executing state - - (*task->m_apply)( task , & exec ); - -#if 0 - printf( "TaskQueue::executed: 0x%lx { 0x%lx 0x%lx %d %d %d }\n" - , uintptr_t(task) - , uintptr_t(task->m_wait) - , uintptr_t(task->m_next) - , task->m_task_type - , task->m_priority - , task->m_ref_count ); -#endif - - // If a respawn then re-enqueue otherwise the task is complete - // and all tasks waiting on this task are updated. - queue->complete( task ); - } - else if ( 0 != queue->m_ready_count ) { - Kokkos::abort("TaskQueue::execute ERROR: ready_count"); - } - } -} - -void TaskQueueSpecialization< Kokkos::Serial > :: - iff_single_thread_recursive_execute( - TaskQueue< Kokkos::Serial > * const queue ) -{ - using exec_space = Kokkos::Serial ; - using tqs_queue_type = TaskQueue< exec_space > ; - using task_root_type = TaskBase< void , void , void > ; - using Member = Impl::HostThreadTeamMember< exec_space > ; - - task_root_type * const end = (task_root_type *) task_root_type::EndTag ; - - Impl::HostThreadTeamData * const data = Impl::serial_get_thread_team_data(); - - Member exec( *data ); - - // Loop until no runnable task - - task_root_type * task = end ; - - do { - - task = end ; - - for ( int i = 0 ; i < tqs_queue_type::NumQueue && end == task ; ++i ) { - for ( int j = 0 ; j < 2 && end == task ; ++j ) { - task = tqs_queue_type::pop_ready_task( & queue->m_ready[i][j] ); - } - } - - if ( end == task ) break ; - - (*task->m_apply)( task , & exec ); - - queue->complete( task ); - - } while(1); -} +template class TaskQueue; }} /* namespace Kokkos::Impl */ diff --git a/lib/kokkos/core/src/impl/Kokkos_Serial_Task.hpp b/lib/kokkos/core/src/impl/Kokkos_Serial_Task.hpp index 2fec5dfb897bb4c4e86a3976076be44cfdf5371e..c379a12fb13be9e9e453c668aa701e11ecba0d1c 100644 --- a/lib/kokkos/core/src/impl/Kokkos_Serial_Task.hpp +++ b/lib/kokkos/core/src/impl/Kokkos_Serial_Task.hpp @@ -47,7 +47,11 @@ #include #if defined( KOKKOS_ENABLE_TASKDAG ) +#include + #include +#include +#include //---------------------------------------------------------------------------- //---------------------------------------------------------------------------- @@ -55,32 +59,217 @@ namespace Kokkos { namespace Impl { +template +class TaskQueueSpecialization< + SimpleTaskScheduler +> +{ +public: + + // Note: Scheduler may be an incomplete type at class scope (but not inside + // of the methods, obviously) + + using execution_space = Kokkos::Serial; + using memory_space = Kokkos::HostSpace; + using scheduler_type = SimpleTaskScheduler; + using member_type = TaskTeamMemberAdapter< + HostThreadTeamMember, scheduler_type + >; + + static + void execute(scheduler_type const& scheduler) + { + using task_base_type = typename scheduler_type::task_base_type; + + // Set default buffers + serial_resize_thread_team_data( + 0, /* global reduce buffer */ + 512, /* team reduce buffer */ + 0, /* team shared buffer */ + 0 /* thread local buffer */ + ); + + Impl::HostThreadTeamData& self = *Impl::serial_get_thread_team_data(); + + auto& queue = scheduler.queue(); + auto team_scheduler = scheduler.get_team_scheduler(0); + + member_type member(scheduler, self); + + auto current_task = OptionalRef(nullptr); + + while(not queue.is_done()) { + + // Each team lead attempts to acquire either a thread team task + // or a single thread task for the team. + + // pop a task off + current_task = queue.pop_ready_task(team_scheduler.team_scheduler_info()); + + // run the task + if(current_task) { + current_task->as_runnable_task().run(member); + // Respawns are handled in the complete function + queue.complete( + (*std::move(current_task)).as_runnable_task(), + team_scheduler.team_scheduler_info() + ); + } + + } + + } + + static constexpr uint32_t + get_max_team_count(execution_space const&) noexcept + { + return 1; + } + + template + static void + get_function_pointer( + typename TaskType::function_type& ptr, + typename TaskType::destroy_type& dtor + ) + { + ptr = TaskType::apply; + dtor = TaskType::destroy; + } +}; + //---------------------------------------------------------------------------- -template<> -class TaskQueueSpecialization< Kokkos::Serial > +template +class TaskQueueSpecializationConstrained< + Scheduler, + typename std::enable_if< + std::is_same::value + >::type +> { public: - using execution_space = Kokkos::Serial ; - using memory_space = Kokkos::HostSpace ; - using queue_type = Kokkos::Impl::TaskQueue< execution_space > ; - using task_base_type = Kokkos::Impl::TaskBase< void , void , void > ; - using member_type = Kokkos::Impl::HostThreadTeamMember< execution_space > ; + // Note: Scheduler may be an incomplete type at class scope (but not inside + // of the methods, obviously) - static - void iff_single_thread_recursive_execute( queue_type * const ); + using execution_space = Kokkos::Serial; + using memory_space = Kokkos::HostSpace; + using scheduler_type = Scheduler; + using member_type = TaskTeamMemberAdapter< + HostThreadTeamMember, scheduler_type + >; static - void execute( queue_type * const ); + void iff_single_thread_recursive_execute(scheduler_type const& scheduler) { + using task_base_type = TaskBase; + using queue_type = typename scheduler_type::queue_type; + + task_base_type * const end = (task_base_type *) task_base_type::EndTag ; + + Impl::HostThreadTeamData * const data = Impl::serial_get_thread_team_data(); + + member_type exec( scheduler, *data ); + + // Loop until no runnable task + + task_base_type * task = end ; + + auto* const queue = scheduler.m_queue; + + do { + + task = end ; + + for ( int i = 0 ; i < queue_type::NumQueue && end == task ; ++i ) { + for ( int j = 0 ; j < 2 && end == task ; ++j ) { + task = queue_type::pop_ready_task( & queue->m_ready[i][j] ); + } + } + + if ( end == task ) break ; + + (*task->m_apply)( task , & exec ); + + queue->complete( task ); + + } while(1); + + } - template< typename TaskType > static - typename TaskType::function_type - get_function_pointer() { return TaskType::apply ; } + void execute(scheduler_type const& scheduler) + { + using task_base_type = TaskBase; + using queue_type = typename scheduler_type::queue_type; + + task_base_type * const end = (task_base_type *) task_base_type::EndTag ; + + // Set default buffers + serial_resize_thread_team_data( + 0, /* global reduce buffer */ + 512, /* team reduce buffer */ + 0, /* team shared buffer */ + 0 /* thread local buffer */ + ); + + auto* const queue = scheduler.m_queue; + + Impl::HostThreadTeamData * const data = Impl::serial_get_thread_team_data(); + + member_type exec( scheduler, *data ); + + // Loop until all queues are empty + while ( 0 < queue->m_ready_count ) { + + task_base_type * task = end ; + + for ( int i = 0 ; i < queue_type::NumQueue && end == task ; ++i ) { + for ( int j = 0 ; j < 2 && end == task ; ++j ) { + task = queue_type::pop_ready_task( & queue->m_ready[i][j] ); + } + } + + if ( end != task ) { + + // pop_ready_task resulted in lock == task->m_next + // In the executing state + + (*task->m_apply)( task , & exec ); + +#if 0 + printf( "TaskQueue::executed: 0x%lx { 0x%lx 0x%lx %d %d %d }\n" + , uintptr_t(task) + , uintptr_t(task->m_wait) + , uintptr_t(task->m_next) + , task->m_task_type + , task->m_priority + , task->m_ref_count ); +#endif + + // If a respawn then re-enqueue otherwise the task is complete + // and all tasks waiting on this task are updated. + queue->complete( task ); + } + else if ( 0 != queue->m_ready_count ) { + Kokkos::abort("TaskQueue::execute ERROR: ready_count"); + } + } + } + + template + static void + get_function_pointer( + typename TaskType::function_type& ptr, + typename TaskType::destroy_type& dtor + ) + { + ptr = TaskType::apply; + dtor = TaskType::destroy; + } }; -extern template class TaskQueue< Kokkos::Serial > ; +extern template class TaskQueue< Kokkos::Serial, typename Kokkos::Serial::memory_space > ; }} /* namespace Kokkos::Impl */ diff --git a/lib/kokkos/core/src/impl/Kokkos_SharedAlloc.cpp b/lib/kokkos/core/src/impl/Kokkos_SharedAlloc.cpp index 658f1db06b7443be44282a2074ed8d1cd801db19..77eb69d0812620a5c5801b7500e145ecd810d215 100644 --- a/lib/kokkos/core/src/impl/Kokkos_SharedAlloc.cpp +++ b/lib/kokkos/core/src/impl/Kokkos_SharedAlloc.cpp @@ -48,11 +48,11 @@ namespace Impl { __thread int SharedAllocationRecord::t_tracking_enabled = 1; +#ifdef KOKKOS_DEBUG bool SharedAllocationRecord< void , void >:: is_sane( SharedAllocationRecord< void , void > * arg_record ) { -#ifdef KOKKOS_DEBUG SharedAllocationRecord * const root = arg_record ? arg_record->m_root : 0 ; bool ok = root != 0 && root->use_count() == 0 ; @@ -102,16 +102,23 @@ is_sane( SharedAllocationRecord< void , void > * arg_record ) } } return ok ; +} + #else + +bool +SharedAllocationRecord< void , void >:: +is_sane( SharedAllocationRecord< void , void > * ) +{ Kokkos::Impl::throw_runtime_exception("Kokkos::Impl::SharedAllocationRecord::is_sane only works with KOKKOS_DEBUG enabled"); return false ; -#endif } +#endif //#ifdef KOKKOS_DEBUG +#ifdef KOKKOS_DEBUG SharedAllocationRecord * SharedAllocationRecord::find( SharedAllocationRecord * const arg_root , void * const arg_data_ptr ) { -#ifdef KOKKOS_DEBUG SharedAllocationRecord * root_next = 0 ; static constexpr SharedAllocationRecord * zero = nullptr; @@ -130,11 +137,15 @@ SharedAllocationRecord::find( SharedAllocationRecord * con Kokkos::Impl::throw_runtime_exception("Kokkos::Impl::SharedAllocationRecord failed locking/unlocking"); } return r ; +} #else +SharedAllocationRecord * +SharedAllocationRecord::find( SharedAllocationRecord * const , void * const ) +{ Kokkos::Impl::throw_runtime_exception("Kokkos::Impl::SharedAllocationRecord::find only works with KOKKOS_DEBUG enabled"); return nullptr; -#endif } +#endif /**\brief Construct and insert into 'arg_root' tracking set. @@ -271,6 +282,7 @@ decrement( SharedAllocationRecord< void , void > * arg_record ) return arg_record ; } +#ifdef KOKKOS_DEBUG void SharedAllocationRecord< void , void >:: print_host_accessible_records( std::ostream & s @@ -278,7 +290,6 @@ print_host_accessible_records( std::ostream & s , const SharedAllocationRecord * const root , const bool detail ) { -#ifdef KOKKOS_DEBUG const SharedAllocationRecord< void , void > * r = root ; char buffer[256] ; @@ -339,12 +350,20 @@ print_host_accessible_records( std::ostream & s r = r->m_next ; } while ( r != root ); } +} #else +void +SharedAllocationRecord< void , void >:: +print_host_accessible_records( std::ostream & + , const char * const + , const SharedAllocationRecord * const + , const bool ) +{ Kokkos::Impl::throw_runtime_exception( "Kokkos::Impl::SharedAllocationRecord::print_host_accessible_records" " only works with KOKKOS_DEBUG enabled"); -#endif } +#endif } /* namespace Impl */ } /* namespace Kokkos */ diff --git a/lib/kokkos/core/src/impl/Kokkos_SimpleTaskScheduler.hpp b/lib/kokkos/core/src/impl/Kokkos_SimpleTaskScheduler.hpp new file mode 100644 index 0000000000000000000000000000000000000000..c2dbc968146fe93ad6642b0eec81b92ebf97304b --- /dev/null +++ b/lib/kokkos/core/src/impl/Kokkos_SimpleTaskScheduler.hpp @@ -0,0 +1,646 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#ifndef KOKKOS_SIMPLETASKSCHEDULER_HPP +#define KOKKOS_SIMPLETASKSCHEDULER_HPP + +//---------------------------------------------------------------------------- + +#include +#if defined( KOKKOS_ENABLE_TASKDAG ) + +#include +#include +//---------------------------------------------------------------------------- + +#include +#include + +#include +#include +#include +#include +#include +#include +#include +#include + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +namespace Kokkos { + +namespace Impl { + +// TODO @tasking @cleanup move this +template +struct DefaultDestroy { + T* managed_object; + KOKKOS_FUNCTION + void destroy_shared_allocation() { + managed_object->~T(); + } +}; + + +template +class ExecutionSpaceInstanceStorage + : private NoUniqueAddressMemberEmulation +{ +private: + + using base_t = NoUniqueAddressMemberEmulation; + +protected: + + constexpr explicit + ExecutionSpaceInstanceStorage() + : base_t() + { } + + KOKKOS_INLINE_FUNCTION + constexpr explicit + ExecutionSpaceInstanceStorage(ExecutionSpace const& arg_execution_space) + : base_t(arg_execution_space) + { } + + KOKKOS_INLINE_FUNCTION + constexpr explicit + ExecutionSpaceInstanceStorage(ExecutionSpace&& arg_execution_space) + : base_t(std::move(arg_execution_space)) + { } + + KOKKOS_INLINE_FUNCTION + ExecutionSpace& execution_space_instance() & + { + return this->no_unique_address_data_member(); + } + + KOKKOS_INLINE_FUNCTION + ExecutionSpace const& execution_space_instance() const & + { + return this->no_unique_address_data_member(); + } + + KOKKOS_INLINE_FUNCTION + ExecutionSpace&& execution_space_instance() && + { + return std::move(*this).no_unique_address_data_member(); + } +}; + + +template +class MemorySpaceInstanceStorage + : private NoUniqueAddressMemberEmulation +{ +private: + + using base_t = NoUniqueAddressMemberEmulation; + +protected: + + MemorySpaceInstanceStorage() + : base_t() + { } + + KOKKOS_INLINE_FUNCTION + MemorySpaceInstanceStorage(MemorySpace const& arg_memory_space) + : base_t(arg_memory_space) + { } + + KOKKOS_INLINE_FUNCTION + constexpr explicit + MemorySpaceInstanceStorage(MemorySpace&& arg_memory_space) + : base_t(arg_memory_space) + { } + + KOKKOS_INLINE_FUNCTION + MemorySpace& memory_space_instance() & + { + return this->no_unique_address_data_member(); + } + + KOKKOS_INLINE_FUNCTION + MemorySpace const& memory_space_instance() const & + { + return this->no_unique_address_data_member(); + } + + KOKKOS_INLINE_FUNCTION + MemorySpace&& memory_space_instance() && + { + return std::move(*this).no_unique_address_data_member(); + } +}; + +} // end namespace Impl + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +template + // requires ExecutionSpace && TaskQueue +class SimpleTaskScheduler + : public Impl::TaskSchedulerBase, + private Impl::ExecutionSpaceInstanceStorage, + private Impl::MemorySpaceInstanceStorage, + private Impl::NoUniqueAddressMemberEmulation +{ +public: + // TODO @tasking @generalization (maybe?) don't force QueueType to be complete here + + using scheduler_type = SimpleTaskScheduler; // tag as scheduler concept + using execution_space = ExecSpace; + using task_queue_type = QueueType; + using memory_space = typename task_queue_type::memory_space; + using memory_pool = typename task_queue_type::memory_pool; + + using team_scheduler_info_type = typename task_queue_type::team_scheduler_info_type; + using task_scheduling_info_type = typename task_queue_type::task_scheduling_info_type; + using specialization = Impl::TaskQueueSpecialization; + using member_type = typename specialization::member_type; + + template + using runnable_task_type = typename QueueType::template runnable_task_type; + + using task_base_type = typename task_queue_type::task_base_type; + using runnable_task_base_type = typename task_queue_type::runnable_task_base_type; + + using task_queue_traits = typename QueueType::task_queue_traits; + + template + using future_type = Kokkos::BasicFuture; + template + using future_type_for_functor = future_type; + +private: + + template + friend class BasicFuture; + + using track_type = Kokkos::Impl::SharedAllocationTracker; + using execution_space_storage = Impl::ExecutionSpaceInstanceStorage; + using memory_space_storage = Impl::MemorySpaceInstanceStorage; + using team_scheduler_info_storage = Impl::NoUniqueAddressMemberEmulation; + + track_type m_track; + task_queue_type* m_queue = nullptr; + + KOKKOS_INLINE_FUNCTION + static constexpr task_base_type* _get_task_ptr(std::nullptr_t) { return nullptr; } + + template + KOKKOS_INLINE_FUNCTION + static constexpr task_base_type* _get_task_ptr(future_type&& f) + { + return f.m_task; + } + + template < + int TaskEnum, + class DepTaskType, + class FunctorType + > + KOKKOS_FUNCTION + future_type_for_functor::type> + _spawn_impl( + DepTaskType arg_predecessor_task, + TaskPriority arg_priority, + typename runnable_task_base_type::function_type apply_function_ptr, + typename runnable_task_base_type::destroy_type destroy_function_ptr, + FunctorType&& functor + ) + { + KOKKOS_EXPECTS(m_queue != nullptr); + + using functor_future_type = future_type_for_functor::type>; + using task_type = typename task_queue_type::template runnable_task_type< + FunctorType, scheduler_type + >; + + // Reference count starts at two: + // +1 for the matching decrement when task is complete + // +1 for the future + auto& runnable_task = *m_queue->template allocate_and_construct( + /* functor = */ std::forward(functor), + /* apply_function_ptr = */ apply_function_ptr, + /* task_type = */ static_cast(TaskEnum), + /* priority = */ arg_priority, + /* queue_base = */ m_queue, + /* initial_reference_count = */ 2 + ); + + if(arg_predecessor_task != nullptr) { + m_queue->initialize_scheduling_info_from_predecessor( + runnable_task, *arg_predecessor_task + ); + runnable_task.set_predecessor(*arg_predecessor_task); + arg_predecessor_task->decrement_and_check_reference_count(); + } + else { + m_queue->initialize_scheduling_info_from_team_scheduler_info( + runnable_task, team_scheduler_info() + ); + } + + auto rv = functor_future_type(&runnable_task); + + Kokkos::memory_fence(); // fence to ensure dependent stores are visible + + m_queue->schedule_runnable( + std::move(runnable_task), + team_scheduler_info() + ); + // note that task may be already completed even here, so don't touch it again + + return rv; + } + + +public: + + //---------------------------------------------------------------------------- + // {{{2 + + SimpleTaskScheduler() = default; + + explicit + SimpleTaskScheduler( + execution_space const& arg_execution_space, + memory_space const& arg_memory_space, + memory_pool const& arg_memory_pool + ) : execution_space_storage(arg_execution_space), + memory_space_storage(arg_memory_space) + { + // Ask the task queue how much space it needs (usually will just be + // sizeof(task_queue_type), but some queues may need additional storage + // dependent on runtime conditions or properties of the execution space) + auto const allocation_size = task_queue_type::task_queue_allocation_size( + arg_execution_space, + arg_memory_space, + arg_memory_pool + ); + + // TODO @tasking @generalization DSH better encapsulation of the SharedAllocationRecord pattern + using record_type = Impl::SharedAllocationRecord< + memory_space, Impl::DefaultDestroy + >; + + // Allocate space for the task queue + auto* record = record_type::allocate( + memory_space(), "TaskQueue", allocation_size + ); + m_queue = new (record->data()) task_queue_type( + arg_execution_space, + arg_memory_space, + arg_memory_pool + ); + record->m_destroy.managed_object = m_queue; + m_track.assign_allocated_record_to_uninitialized(record); + } + + explicit + SimpleTaskScheduler( + execution_space const& arg_execution_space, + memory_pool const& pool + ) : SimpleTaskScheduler(arg_execution_space, memory_space{}, pool) + { /* forwarding ctor, must be empty */ } + + explicit + SimpleTaskScheduler(memory_pool const& pool) + : SimpleTaskScheduler(execution_space{}, memory_space{}, pool) + { /* forwarding ctor, must be empty */ } + + SimpleTaskScheduler( + memory_space const & arg_memory_space, + size_t const mempool_capacity, + unsigned const mempool_min_block_size, // = 1u << 6 + unsigned const mempool_max_block_size, // = 1u << 10 + unsigned const mempool_superblock_size // = 1u << 12 + ) : SimpleTaskScheduler( + execution_space{}, + arg_memory_space, + memory_pool( + arg_memory_space, mempool_capacity, mempool_min_block_size, + mempool_max_block_size, mempool_superblock_size + ) + ) + { /* forwarding ctor, must be empty */ } + + // end Constructors, destructor, and assignment }}}2 + //---------------------------------------------------------------------------- + + // Note that this is an expression of shallow constness + KOKKOS_INLINE_FUNCTION + task_queue_type& queue() const + { + KOKKOS_EXPECTS(m_queue != nullptr); + return *m_queue; + } + + KOKKOS_INLINE_FUNCTION + SimpleTaskScheduler + get_team_scheduler(int rank_in_league) const noexcept + { + KOKKOS_EXPECTS(m_queue != nullptr); + auto rv = SimpleTaskScheduler{ *this }; + rv.team_scheduler_info() = m_queue->initial_team_scheduler_info(rank_in_league); + return rv; + } + + KOKKOS_INLINE_FUNCTION + execution_space const& get_execution_space() const { return this->execution_space_instance(); } + + KOKKOS_INLINE_FUNCTION + team_scheduler_info_type& team_scheduler_info() & + { + return this->team_scheduler_info_storage::no_unique_address_data_member(); + } + + KOKKOS_INLINE_FUNCTION + team_scheduler_info_type const& team_scheduler_info() const & + { + return this->team_scheduler_info_storage::no_unique_address_data_member(); + } + + //---------------------------------------------------------------------------- + + #ifdef KOKKOS_ENABLE_DEPRECATED_CODE + // For backwards compatibility purposes only + KOKKOS_DEPRECATED + KOKKOS_INLINE_FUNCTION + memory_pool* + memory() const noexcept KOKKOS_DEPRECATED_TRAILING_ATTRIBUTE + { + if(m_queue != nullptr) return &(m_queue->get_memory_pool()); + else return nullptr; + } + #endif + + //---------------------------------------------------------------------------- + + template + KOKKOS_FUNCTION + static + Kokkos::BasicFuture + spawn( + Impl::TaskPolicyWithScheduler&& arg_policy, + typename runnable_task_base_type::function_type arg_function, + typename runnable_task_base_type::destroy_type arg_destroy, + FunctorType&& arg_functor + ) + { + return std::move(arg_policy.scheduler()).template _spawn_impl( + _get_task_ptr(std::move(arg_policy.predecessor())), + arg_policy.priority(), + arg_function, + arg_destroy, + std::forward(arg_functor) + ); + } + + template + KOKKOS_FUNCTION + Kokkos::BasicFuture + spawn( + Impl::TaskPolicyWithPredecessor&& arg_policy, + FunctorType&& arg_functor + ) + { + static_assert( + std::is_same::value, + "Can't create a task policy from a scheduler and a future from a different scheduler" + ); + + using task_type = runnable_task_type; + typename task_type::function_type const ptr = task_type::apply; + typename task_type::destroy_type const dtor = task_type::destroy; + + return _spawn_impl( + std::move(arg_policy).predecessor().m_task, + arg_policy.priority(), + ptr, dtor, + std::forward(arg_functor) + ); + } + + template + KOKKOS_FUNCTION + static void + respawn( + FunctorType* functor, + BasicFuture const& predecessor, + TaskPriority priority = TaskPriority::Regular + ) { + using task_type = typename task_queue_type::template runnable_task_type< + FunctorType, scheduler_type + >; + + auto& task = *static_cast(functor); + + KOKKOS_EXPECTS(!task.get_respawn_flag()); + + task.set_priority(priority); + task.set_predecessor(*predecessor.m_task); + task.set_respawn_flag(true); + } + + template + KOKKOS_FUNCTION + static void + respawn( + FunctorType* functor, + scheduler_type const&, + TaskPriority priority = TaskPriority::Regular + ) { + using task_type = typename task_queue_type::template runnable_task_type< + FunctorType, scheduler_type + >; + + auto& task = *static_cast(functor); + + KOKKOS_EXPECTS(!task.get_respawn_flag()); + + task.set_priority(priority); + KOKKOS_ASSERT(not task.has_predecessor()); + task.set_respawn_flag(true); + } + + + template + KOKKOS_FUNCTION + future_type + when_all(BasicFuture const predecessors[], int n_predecessors) { + + // TODO @tasking @generalization DSH propagate scheduling info + + using task_type = typename task_queue_type::aggregate_task_type; + + future_type rv; + + if(n_predecessors > 0) { + task_queue_type* queue_ptr = nullptr; + + // Loop over the predecessors to find the queue and increment the reference + // counts + for(int i_pred = 0; i_pred < n_predecessors; ++i_pred) { + + auto* predecessor_task_ptr = predecessors[i_pred].m_task; + + if(predecessor_task_ptr != nullptr) { + // TODO @tasking @cleanup DSH figure out when this is allowed to be nullptr (if at all anymore) + + // Increment reference count to track subsequent assignment. + // TODO @tasking @optimization DSH figure out if this reference count increment is necessary + predecessor_task_ptr->increment_reference_count(); + + // TODO @tasking @cleanup DSH we should just set a boolean here instead to make this more readable + queue_ptr = m_queue; + } + + } // end loop over predecessors + + // This only represents a non-ready future if at least one of the predecessors + // has a task (and thus, a queue) + if(queue_ptr != nullptr) { + auto& q = *queue_ptr; + + auto* aggregate_task_ptr = q.template allocate_and_construct_with_vla_emulation< + task_type, task_base_type* + >( + /* n_vla_entries = */ n_predecessors, + /* aggregate_predecessor_count = */ n_predecessors, + /* queue_base = */ &q, + /* initial_reference_count = */ 2 + ); + + rv = future_type(aggregate_task_ptr); + + for(int i_pred = 0; i_pred < n_predecessors; ++i_pred) { + aggregate_task_ptr->vla_value_at(i_pred) = predecessors[i_pred].m_task; + } + + Kokkos::memory_fence(); // we're touching very questionable memory, so be sure to fence + + q.schedule_aggregate(std::move(*aggregate_task_ptr), team_scheduler_info()); + // the aggregate may be processed at any time, so don't touch it after this + } + } + + return rv; + } + + template + KOKKOS_FUNCTION + future_type + when_all(int n_calls, F&& func) + { + // TODO @tasking @generalization DSH propagate scheduling info? + + // later this should be std::invoke_result_t + using generated_type = decltype(func(0)); + using task_type = typename task_queue_type::aggregate_task_type; + + static_assert( + is_future::value, + "when_all function must return a Kokkos future (an instance of Kokkos::BasicFuture)" + ); + static_assert( + std::is_base_of::value, + "when_all function must return a Kokkos::BasicFuture of a compatible scheduler type" + ); + + auto* aggregate_task = m_queue->template allocate_and_construct_with_vla_emulation< + task_type, task_base_type* + >( + /* n_vla_entries = */ n_calls, + /* aggregate_predecessor_count = */ n_calls, + /* queue_base = */ m_queue, + /* initial_reference_count = */ 2 + ); + + auto rv = future_type(aggregate_task); + + for(int i_call = 0; i_call < n_calls; ++i_call) { + + auto generated_future = func(i_call); + + if(generated_future.m_task != nullptr) { + generated_future.m_task->increment_reference_count(); + aggregate_task->vla_value_at(i_call) = generated_future.m_task; + + KOKKOS_ASSERT(m_queue == generated_future.m_task->ready_queue_base_ptr() + && "Queue mismatch in when_all" + ); + } + + } + + Kokkos::memory_fence(); + + m_queue->schedule_aggregate(std::move(*aggregate_task), team_scheduler_info()); + // This could complete at any moment, so don't touch anything after this + + return rv; + } + +}; + + +template +inline +void wait(SimpleTaskScheduler const& scheduler) +{ + using scheduler_type = SimpleTaskScheduler; + scheduler_type::specialization::execute(scheduler); +} + +} // namespace Kokkos + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------#endif /* #if defined( KOKKOS_ENABLE_TASKDAG ) */ + +#endif /* #if defined( KOKKOS_ENABLE_TASKDAG ) */ +#endif /* #ifndef KOKKOS_SIMPLETASKSCHEDULER_HPP */ + diff --git a/lib/kokkos/core/src/impl/Kokkos_SingleTaskQueue.hpp b/lib/kokkos/core/src/impl/Kokkos_SingleTaskQueue.hpp new file mode 100644 index 0000000000000000000000000000000000000000..d73028eb5b9da77a3a3cc46c6f327327299d1239 --- /dev/null +++ b/lib/kokkos/core/src/impl/Kokkos_SingleTaskQueue.hpp @@ -0,0 +1,207 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#ifndef KOKKOS_IMPL_SINGLETASKQUEUE_HPP +#define KOKKOS_IMPL_SINGLETASKQUEUE_HPP + +#include +#if defined( KOKKOS_ENABLE_TASKDAG ) + + +#include +#include + +#include + +#include +#include + +#include +#include +#include +#include +#include +#include + +#include +#include +#include + + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +namespace Kokkos { +namespace Impl { + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +template < + class ExecSpace, + class MemorySpace, + class TaskQueueTraits, + class MemoryPool +> +class SingleTaskQueue + : public TaskQueueMemoryManager, + public TaskQueueCommonMixin> +{ +private: + + using base_t = TaskQueueMemoryManager; + using common_mixin_t = TaskQueueCommonMixin; + + struct EmptyTeamSchedulerInfo { }; + struct EmptyTaskSchedulingInfo { }; + +public: + + using task_queue_type = SingleTaskQueue; // mark as task_queue concept + using task_queue_traits = TaskQueueTraits; + using task_base_type = TaskNode; + using ready_queue_type = typename TaskQueueTraits::template ready_queue_type; + + using team_scheduler_info_type = EmptyTeamSchedulerInfo; + using task_scheduling_info_type = EmptyTaskSchedulingInfo; + + using runnable_task_base_type = RunnableTaskBase; + + template + // requires TaskScheduler && TaskFunctor + using runnable_task_type = RunnableTask< + task_queue_traits, Scheduler, typename Functor::value_type, Functor + >; + + using aggregate_task_type = AggregateTask; + + // Number of allowed priorities + static constexpr int NumQueue = 3; + +private: + + ready_queue_type m_ready_queues[NumQueue][2]; + +public: + + //---------------------------------------------------------------------------- + // {{{2 + + SingleTaskQueue() = delete; + SingleTaskQueue(SingleTaskQueue const&) = delete; + SingleTaskQueue(SingleTaskQueue&&) = delete; + SingleTaskQueue& operator=(SingleTaskQueue const&) = delete; + SingleTaskQueue& operator=(SingleTaskQueue&&) = delete; + + explicit + SingleTaskQueue( + typename base_t::execution_space const&, + typename base_t::memory_space const&, + typename base_t::memory_pool const& arg_memory_pool + ) + : base_t(arg_memory_pool) + { } + + ~SingleTaskQueue() { + for(int i_priority = 0; i_priority < NumQueue; ++i_priority) { + KOKKOS_EXPECTS(m_ready_queues[i_priority][TaskTeam].empty()); + KOKKOS_EXPECTS(m_ready_queues[i_priority][TaskSingle].empty()); + } + } + + // end Constructors, destructors, and assignment }}}2 + //---------------------------------------------------------------------------- + + KOKKOS_FUNCTION + void + schedule_runnable( + runnable_task_base_type&& task, + team_scheduler_info_type const& info + ) { + this->schedule_runnable_to_queue( + std::move(task), + m_ready_queues[int(task.get_priority())][int(task.get_task_type())], + info + ); + // Task may be enqueued and may be run at any point; don't touch it (hence + // the use of move semantics) + } + + KOKKOS_FUNCTION + OptionalRef + pop_ready_task( + team_scheduler_info_type const& info + ) + { + OptionalRef return_value; + // always loop in order of priority first, then prefer team tasks over single tasks + for(int i_priority = 0; i_priority < NumQueue; ++i_priority) { + + // Check for a team task with this priority + return_value = m_ready_queues[i_priority][TaskTeam].pop(); + if(return_value) return return_value; + + // Check for a single task with this priority + return_value = m_ready_queues[i_priority][TaskSingle].pop(); + if(return_value) return return_value; + + } + // if nothing was found, return a default-constructed (empty) OptionalRef + return return_value; + } + + KOKKOS_INLINE_FUNCTION + constexpr team_scheduler_info_type + initial_team_scheduler_info(int) const noexcept { return { }; } + +}; + +} /* namespace Impl */ +} /* namespace Kokkos */ + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +#endif /* #if defined( KOKKOS_ENABLE_TASKDAG ) */ +#endif /* #ifndef KOKKOS_IMPL_SINGLETASKQUEUE_HPP */ + diff --git a/lib/kokkos/core/src/impl/Kokkos_TaskBase.hpp b/lib/kokkos/core/src/impl/Kokkos_TaskBase.hpp new file mode 100644 index 0000000000000000000000000000000000000000..b0c06fb26eb9e82ab365ef9afe676d6c1fd3c388 --- /dev/null +++ b/lib/kokkos/core/src/impl/Kokkos_TaskBase.hpp @@ -0,0 +1,329 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +// Experimental unified task-data parallel manycore LDRD + +#ifndef KOKKOS_IMPL_TASKBASE_HPP +#define KOKKOS_IMPL_TASKBASE_HPP + +#include +#if defined( KOKKOS_ENABLE_TASKDAG ) + +#include +#include + +#include + +#include +#include +#include + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +namespace Kokkos { +namespace Impl { + +/** \brief Base class for task management, access, and execution. + * + * Inheritance structure to allow static_cast from the task root type + * and a task's FunctorType. + * + * // Enable a functor to access the base class + * // and provide memory for result value. + * TaskBase< Space , ResultType , FunctorType > + * : TaskBase< void , void , void > + * , FunctorType + * { ... }; + * Followed by memory allocated for result value. + * + * + * States of a task: + * + * Constructing State, NOT IN a linked list + * m_wait == 0 + * m_next == 0 + * + * Scheduling transition : Constructing -> Waiting + * before: + * m_wait == 0 + * m_next == this task's initial dependence, 0 if none + * after: + * m_wait == EndTag + * m_next == EndTag + * + * Waiting State, IN a linked list + * m_apply != 0 + * m_queue != 0 + * m_ref_count > 0 + * m_wait == head of linked list of tasks waiting on this task + * m_next == next of linked list of tasks + * + * transition : Waiting -> Executing + * before: + * m_next == EndTag + * after:: + * m_next == LockTag + * + * Executing State, NOT IN a linked list + * m_apply != 0 + * m_queue != 0 + * m_ref_count > 0 + * m_wait == head of linked list of tasks waiting on this task + * m_next == LockTag + * + * Respawn transition : Executing -> Executing-Respawn + * before: + * m_next == LockTag + * after: + * m_next == this task's updated dependence, 0 if none + * + * Executing-Respawn State, NOT IN a linked list + * m_apply != 0 + * m_queue != 0 + * m_ref_count > 0 + * m_wait == head of linked list of tasks waiting on this task + * m_next == this task's updated dependence, 0 if none + * + * transition : Executing -> Complete + * before: + * m_wait == head of linked list + * after: + * m_wait == LockTag + * + * Complete State, NOT IN a linked list + * m_wait == LockTag: cannot add dependence (<=> complete) + * m_next == LockTag: not a member of a wait queue + * + */ +class TaskBase +{ +public: + + enum : int16_t { TaskTeam = 0 , TaskSingle = 1 , Aggregate = 2 }; + enum : uintptr_t { LockTag = ~uintptr_t(0) , EndTag = ~uintptr_t(1) }; + + template friend class Kokkos::BasicTaskScheduler ; + + using queue_type = TaskQueueBase; + + using function_type = void(*)( TaskBase * , void * ); + typedef void (* destroy_type) ( TaskBase * ); + + // sizeof(TaskBase) == 48 + + function_type m_apply = nullptr; ///< Apply function pointer + queue_type* m_queue = nullptr; ///< Pointer to the scheduler + TaskBase* m_next = nullptr; ///< next in linked list of ready tasks + TaskBase* m_wait = nullptr; ///< Queue of tasks waiting on this + int32_t m_ref_count = 0; + int32_t m_alloc_size = 0; + int32_t m_dep_count ; ///< Aggregate's number of dependences + int16_t m_task_type ; ///< Type of task + int16_t m_priority ; ///< Priority of runnable task + + TaskBase( TaskBase && ) = delete ; + TaskBase( const TaskBase & ) = delete ; + TaskBase & operator = ( TaskBase && ) = delete ; + TaskBase & operator = ( const TaskBase & ) = delete ; + +#ifdef KOKKOS_CUDA_9_DEFAULTED_BUG_WORKAROUND + KOKKOS_INLINE_FUNCTION ~TaskBase() {}; +#else + KOKKOS_INLINE_FUNCTION ~TaskBase() = default; +#endif + + KOKKOS_INLINE_FUNCTION constexpr + TaskBase() + : m_apply( nullptr ) + , m_queue( nullptr ) + , m_next( nullptr ) + , m_wait( nullptr ) + , m_ref_count( 0 ) + , m_alloc_size( 0 ) + , m_dep_count( 0 ) + , m_task_type( 0 ) + , m_priority( 0 ) + {} + + //---------------------------------------- + + KOKKOS_INLINE_FUNCTION + TaskBase * volatile * aggregate_dependences() volatile + { return reinterpret_cast( this + 1 ); } + + KOKKOS_INLINE_FUNCTION + bool requested_respawn() + { + // This should only be called when a task has finished executing and is + // in the transition to either the complete or executing-respawn state. + TaskBase * const lock = reinterpret_cast< TaskBase * >( LockTag ); + return lock != m_next; + } + + KOKKOS_INLINE_FUNCTION + void add_dependence( TaskBase* dep ) + { + // Precondition: lock == m_next + + TaskBase * const lock = (TaskBase *) LockTag ; + + // Assign dependence to m_next. It will be processed in the subsequent + // call to schedule. Error if the dependence is reset. + if ( lock != Kokkos::atomic_exchange( & m_next, dep ) ) { + Kokkos::abort("TaskScheduler ERROR: resetting task dependence"); + } + + if ( 0 != dep ) { + // The future may be destroyed upon returning from this call + // so increment reference count to track this assignment. + Kokkos::atomic_increment( &(dep->m_ref_count) ); + } + } + + //---------------------------------------- + + KOKKOS_INLINE_FUNCTION + int32_t reference_count() const + { return *((int32_t volatile *)( & m_ref_count )); } + +}; + +static_assert( sizeof(TaskBase) == 48 + , "Verifying expected sizeof(TaskBase)" ); + +} /* namespace Impl */ +} /* namespace Kokkos */ + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +namespace Kokkos { +namespace Impl { + +template< class Scheduler, typename ResultType , class FunctorType > +class Task + : public TaskBase, + public FunctorType +{ +public: + + Task() = delete ; + Task( Task && ) = delete ; + Task( const Task & ) = delete ; + Task & operator = ( Task && ) = delete ; + Task & operator = ( const Task & ) = delete ; + + + using root_type = TaskBase; + using functor_type = FunctorType ; + using result_type = ResultType ; + + using specialization = TaskQueueSpecialization ; + using member_type = typename specialization::member_type ; + + KOKKOS_INLINE_FUNCTION + void apply_functor( member_type * const member , void * ) + { this->functor_type::operator()( *member ); } + + template< typename T > + KOKKOS_INLINE_FUNCTION + void apply_functor( member_type * const member + , T * const result ) + { this->functor_type::operator()( *member , *result ); } + + KOKKOS_FUNCTION static + void destroy( root_type * root ) + { + TaskResult::destroy(root); + } + + KOKKOS_FUNCTION static + void apply( root_type * root , void * exec ) + { + Task* const task = static_cast< Task * >( root ); + member_type * const member = reinterpret_cast< member_type * >( exec ); + result_type * const result = TaskResult< result_type >::ptr( task ); + + // Task may be serial or team. + // If team then must synchronize before querying if respawn was requested. + // If team then only one thread calls destructor. + + const bool only_one_thread = +#if defined(KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_CUDA) + 0 == threadIdx.x && 0 == threadIdx.y ; +#else + 0 == member->team_rank(); +#endif + + task->apply_functor( member , result ); + + member->team_barrier(); + + if ( only_one_thread && !(task->requested_respawn()) ) { + // Did not respawn, destroy the functor to free memory. + task->functor_type::~functor_type(); + // Cannot destroy and deallocate the task until its dependences + // have been processed. + } + } + + // Constructor for runnable task + KOKKOS_INLINE_FUNCTION constexpr + Task( FunctorType && arg_functor ) + : root_type() , functor_type( std::move(arg_functor) ) + { } + + KOKKOS_INLINE_FUNCTION + ~Task() = delete; +}; + +} /* namespace Impl */ +} /* namespace Kokkos */ + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +#endif /* #if defined( KOKKOS_ENABLE_TASKDAG ) */ +#endif /* #ifndef KOKKOS_IMPL_TASKBASE_HPP */ + diff --git a/lib/kokkos/core/src/impl/Kokkos_TaskNode.hpp b/lib/kokkos/core/src/impl/Kokkos_TaskNode.hpp new file mode 100644 index 0000000000000000000000000000000000000000..35f8853f1fee7c74c0f446ec1bd5e15eb77982d9 --- /dev/null +++ b/lib/kokkos/core/src/impl/Kokkos_TaskNode.hpp @@ -0,0 +1,758 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +// Experimental unified task-data parallel manycore LDRD + +#ifndef KOKKOS_IMPL_TASKNODE_HPP +#define KOKKOS_IMPL_TASKNODE_HPP + +#include +#if defined( KOKKOS_ENABLE_TASKDAG ) + +#include +#include + +#include + +#include +#include +#include +#include +#include + +#include +#include +#include + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +namespace Kokkos { +namespace Impl { + +enum TaskType : int16_t { TaskTeam = 0 , TaskSingle = 1 , Aggregate = 2, TaskSpecial = -1 }; + +//============================================================================== + +/** Intrusive base class for things allocated with a Kokkos::MemoryPool + * + * @warning Memory pools assume that the address of this class is the same + * as the address of the most derived type that was allocated to + * have the given size. As a consequence, when interacting with + * multiple inheritance, this must always be the first base class + * of any derived class that uses it! + * @todo Consider inverting inheritance structure to avoid this problem? + * + * @tparam CountType type of integer used to store the allocation size + */ +template +class alignas(void*) PoolAllocatedObjectBase { +public: + + using pool_allocation_size_type = CountType; + +private: + + pool_allocation_size_type m_alloc_size; + +public: + + + KOKKOS_INLINE_FUNCTION + constexpr explicit PoolAllocatedObjectBase(pool_allocation_size_type allocation_size) + : m_alloc_size(allocation_size) + { } + + KOKKOS_INLINE_FUNCTION + CountType get_allocation_size() const noexcept { return m_alloc_size; } + +}; + +//============================================================================== + + +// TODO @tasking @cleanup DSH move this? +template +class ReferenceCountedBase { +public: + + using reference_count_size_type = CountType; + +private: + + reference_count_size_type m_ref_count = 0; + +public: + + KOKKOS_INLINE_FUNCTION + constexpr explicit + ReferenceCountedBase(reference_count_size_type initial_reference_count) + : m_ref_count(initial_reference_count) + { + // This can't be here because it breaks constexpr + // KOKKOS_EXPECTS(initial_reference_count > 0); + } + + /** Decrement the reference count, + * and return true iff this decrement caused + * the reference count to become zero + */ + KOKKOS_INLINE_FUNCTION + bool decrement_and_check_reference_count() + { + // TODO @tasking @memory_order DSH memory order + auto old_count = Kokkos::atomic_fetch_add(&m_ref_count, -1); + + KOKKOS_ASSERT(old_count > 0 && "reference count greater less than zero!"); + + return (old_count == 1); + } + + KOKKOS_INLINE_FUNCTION + void increment_reference_count() + { + Kokkos::atomic_increment(&m_ref_count); + } + +}; + +template +class AggregateTask; + +template +class RunnableTaskBase; + +//============================================================================== + +template +class TaskNode + : public PoolAllocatedObjectBase, // size 4, must be first! + public ReferenceCountedBase, // size 4 + public TaskQueueTraits::template intrusive_task_base_type> // size 8+ +{ +public: + + using priority_type = int16_t; + +private: + + using task_base_type = TaskNode; + using pool_allocated_base_type = PoolAllocatedObjectBase; + using reference_counted_base_type = ReferenceCountedBase; + using task_queue_traits = TaskQueueTraits; + using waiting_queue_type = + typename task_queue_traits::template waiting_queue_type; + + waiting_queue_type m_wait_queue; // size 8+ + + // TODO @tasking @cleanup DSH eliminate this, or make its purpose a bit more clear. It's only used in BasicFuture, and only for deallocation purposes + TaskQueueBase* m_ready_queue_base; + + TaskType m_task_type; // size 2 + priority_type m_priority; // size 2 + bool m_is_respawning = false; + +public: + + KOKKOS_INLINE_FUNCTION + constexpr + TaskNode( + TaskType task_type, + TaskPriority priority, + TaskQueueBase* queue_base, + reference_count_size_type initial_reference_count, + pool_allocation_size_type allocation_size + ) : pool_allocated_base_type( + /* allocation_size = */ allocation_size + ), + reference_counted_base_type( + /* initial_reference_count = */ initial_reference_count + ), + m_wait_queue(), + m_ready_queue_base(queue_base), + m_task_type(task_type), + m_priority(static_cast(priority)), + m_is_respawning(false) + { } + + TaskNode() = delete; + TaskNode(TaskNode const&) = delete; + TaskNode(TaskNode&&) = delete; + TaskNode& operator=(TaskNode const&) = delete; + TaskNode& operator=(TaskNode&&) = delete; + + KOKKOS_INLINE_FUNCTION + bool is_aggregate() const noexcept { return m_task_type == TaskType::Aggregate; } + + KOKKOS_INLINE_FUNCTION + bool is_runnable() const noexcept { return m_task_type != TaskType::Aggregate; } + + KOKKOS_INLINE_FUNCTION + bool is_runnable() const volatile noexcept { return m_task_type != TaskType::Aggregate; } + + KOKKOS_INLINE_FUNCTION + bool is_single_runnable() const noexcept { return m_task_type == TaskType::TaskSingle; } + + KOKKOS_INLINE_FUNCTION + bool is_team_runnable() const noexcept { return m_task_type == TaskType::TaskTeam; } + + KOKKOS_INLINE_FUNCTION + TaskType get_task_type() const noexcept { return m_task_type; } + + KOKKOS_INLINE_FUNCTION + RunnableTaskBase& + as_runnable_task() & { + KOKKOS_EXPECTS(this->is_runnable()); + return static_cast&>(*this); + } + + KOKKOS_INLINE_FUNCTION + RunnableTaskBase const& + as_runnable_task() const & { + KOKKOS_EXPECTS(this->is_runnable()); + return static_cast const&>(*this); + } + + KOKKOS_INLINE_FUNCTION + RunnableTaskBase volatile& + as_runnable_task() volatile & { + KOKKOS_EXPECTS(this->is_runnable()); + return static_cast volatile&>(*this); + } + + KOKKOS_INLINE_FUNCTION + RunnableTaskBase const volatile& + as_runnable_task() const volatile & { + KOKKOS_EXPECTS(this->is_runnable()); + return static_cast const volatile&>(*this); + } + + KOKKOS_INLINE_FUNCTION + RunnableTaskBase&& + as_runnable_task() && { + KOKKOS_EXPECTS(this->is_runnable()); + return static_cast&&>(*this); + } + + template + KOKKOS_INLINE_FUNCTION + AggregateTask& + as_aggregate() & { + KOKKOS_EXPECTS(this->is_aggregate()); + return static_cast&>(*this); + } + + template + KOKKOS_INLINE_FUNCTION + AggregateTask const& + as_aggregate() const & { + KOKKOS_EXPECTS(this->is_aggregate()); + return static_cast const&>(*this); + } + + template + KOKKOS_INLINE_FUNCTION + AggregateTask&& + as_aggregate() && { + KOKKOS_EXPECTS(this->is_aggregate()); + return static_cast&&>(*this); + } + + KOKKOS_INLINE_FUNCTION + bool try_add_waiting(task_base_type& depends_on_this) { + return m_wait_queue.try_push(depends_on_this); + } + + template + KOKKOS_INLINE_FUNCTION + void consume_wait_queue(Function&& f) { + KOKKOS_EXPECTS(not m_wait_queue.is_consumed()); + m_wait_queue.consume(std::forward(f)); + } + + KOKKOS_INLINE_FUNCTION + bool wait_queue_is_consumed() const noexcept { + // TODO @tasking @memory_order DSH memory order + return m_wait_queue.is_consumed(); + } + + KOKKOS_INLINE_FUNCTION + TaskQueueBase* + ready_queue_base_ptr() const noexcept { + return m_ready_queue_base; + } + + KOKKOS_INLINE_FUNCTION + void set_priority(TaskPriority priority) noexcept { + KOKKOS_EXPECTS(!this->is_enqueued()); + m_priority = (priority_type)priority; + } + + KOKKOS_INLINE_FUNCTION + void set_priority(TaskPriority priority) volatile noexcept { + KOKKOS_EXPECTS(!this->is_enqueued()); + m_priority = (priority_type)priority; + } + + KOKKOS_INLINE_FUNCTION + TaskPriority get_priority() const noexcept { + return (TaskPriority)m_priority; + } + + KOKKOS_INLINE_FUNCTION + bool get_respawn_flag() const { return m_is_respawning; } + + KOKKOS_INLINE_FUNCTION + void set_respawn_flag(bool value = true) { + m_is_respawning = value; + } + + KOKKOS_INLINE_FUNCTION + void set_respawn_flag(bool value = true) volatile { + m_is_respawning = value; + } + +}; + +//============================================================================== + +template +class SchedulingInfoStorage; + +//============================================================================== + +template +class SchedulingInfoStorage + : public BaseType, // must be first base class for allocation reasons!!! + private NoUniqueAddressMemberEmulation +{ + +private: + + using base_t = BaseType; + using task_scheduling_info_type = SchedulingInfo; + +public: + + using base_t::base_t; + + KOKKOS_INLINE_FUNCTION + task_scheduling_info_type& scheduling_info() & + { + return this->no_unique_address_data_member(); + } + + KOKKOS_INLINE_FUNCTION + task_scheduling_info_type const& scheduling_info() const & + { + return this->no_unique_address_data_member(); + } + + KOKKOS_INLINE_FUNCTION + task_scheduling_info_type&& scheduling_info() && + { + return std::move(*this).no_unique_address_data_member(); + } + +}; + + +//============================================================================== + +template +class alignas(16) AggregateTask final + : public SchedulingInfoStorage< + TaskNode, + SchedulingInfo + >, // must be first base class for allocation reasons!!! + public ObjectWithVLAEmulation< + AggregateTask, + OwningRawPtr> + > +{ +private: + + using base_t = SchedulingInfoStorage< + TaskNode, + SchedulingInfo + >; + using vla_base_t = ObjectWithVLAEmulation< + AggregateTask, + OwningRawPtr> + >; + + using task_base_type = TaskNode; + +public: + + using aggregate_task_type = AggregateTask; // concept marker + + template + // requires std::is_constructible_v + KOKKOS_INLINE_FUNCTION + constexpr explicit + AggregateTask( + int32_t aggregate_predecessor_count, + Args&&... args + ) : base_t( + TaskType::Aggregate, + TaskPriority::Regular, // all aggregates are regular priority + std::forward(args)... + ), + vla_base_t(aggregate_predecessor_count) + { } + + KOKKOS_INLINE_FUNCTION + int32_t dependence_count() const { return this->n_vla_entries(); } + +}; + +//KOKKOS_IMPL_IS_CONCEPT(aggregate_task); + +//============================================================================== + + +template +class RunnableTaskBase + : public TaskNode // must be first base class for allocation reasons!!! +{ +private: + + using base_t = TaskNode; + +public: + + using task_base_type = TaskNode; + using function_type = void(*)( task_base_type * , void * ); + using destroy_type = void(*)( task_base_type * ); + using runnable_task_type = RunnableTaskBase; + +private: + + function_type m_apply; + task_base_type* m_predecessor = nullptr; + +public: + + template + // requires std::is_constructible_v + KOKKOS_INLINE_FUNCTION + constexpr explicit + RunnableTaskBase( + function_type apply_function_ptr, + Args&&... args + ) : base_t(std::forward(args)...), + m_apply(apply_function_ptr) + { } + + KOKKOS_INLINE_FUNCTION + bool has_predecessor() const { return m_predecessor != nullptr; } + + KOKKOS_INLINE_FUNCTION + void clear_predecessor() { m_predecessor = nullptr; } + + KOKKOS_INLINE_FUNCTION + void clear_predecessor() volatile { m_predecessor = nullptr; } + + template + KOKKOS_INLINE_FUNCTION + SchedulingInfo& + scheduling_info_as() + { + using info_storage_type = SchedulingInfoStorage; + + return static_cast(this)->scheduling_info(); + } + + template + KOKKOS_INLINE_FUNCTION + SchedulingInfo const& + scheduling_info_as() const + { + using info_storage_type = SchedulingInfoStorage; + + return static_cast(this)->scheduling_info(); + } + + + KOKKOS_INLINE_FUNCTION + task_base_type& get_predecessor() const { + KOKKOS_EXPECTS(m_predecessor != nullptr); + return *m_predecessor; + } + + KOKKOS_INLINE_FUNCTION + void set_predecessor(task_base_type& predecessor) + { + KOKKOS_EXPECTS(m_predecessor == nullptr); + // Increment the reference count so that predecessor doesn't go away + // before this task is enqueued. + // (should be memory order acquire) + predecessor.increment_reference_count(); + m_predecessor = &predecessor; + } + + KOKKOS_INLINE_FUNCTION + void acquire_predecessor_from(runnable_task_type& other) + { + KOKKOS_EXPECTS(m_predecessor == nullptr || other.m_predecessor == m_predecessor); + // since we're transfering, no need to modify the reference count + m_predecessor = other.m_predecessor; + other.m_predecessor = nullptr; + } + + KOKKOS_INLINE_FUNCTION + void acquire_predecessor_from(runnable_task_type& other) volatile + { + KOKKOS_EXPECTS(m_predecessor == nullptr || other.m_predecessor == m_predecessor); + // since we're transfering, no need to modify the reference count + m_predecessor = other.m_predecessor; + other.m_predecessor = nullptr; + } + + template + KOKKOS_INLINE_FUNCTION + void run(TeamMember& member) { + (*m_apply)(this, &member); + } +}; + +//KOKKOS_IMPL_IS_CONCEPT(runnable_task); + +//============================================================================== + +template +class TaskResultStorage : public Base +{ +private: + + using base_t = Base; + + alignas(Base) ResultType m_value = ResultType{}; + + +public: + + using base_t::base_t; + + KOKKOS_INLINE_FUNCTION + ResultType* value_pointer() { + // Over-alignment makes this a non-standard-layout class, + // so alignas() doesn't work + //static_assert( + // offsetof(TaskResultStorage, m_value) == sizeof(Base), + // "TaskResultStorage must be POD for layout purposes" + //); + return &m_value; + } + + KOKKOS_INLINE_FUNCTION + ResultType& value_reference() { return m_value; } + +}; + + +// TODO @tasking @optimization DSH optimization for empty types (in addition to void) +template +class TaskResultStorage : public Base +{ +private: + + using base_t = Base; + +public: + + using base_t::base_t; + + KOKKOS_INLINE_FUNCTION + void* value_pointer() noexcept { return nullptr; } + + KOKKOS_INLINE_FUNCTION + void value_reference() noexcept { } + +}; + +//============================================================================== + +template < + class TaskQueueTraits, + class Scheduler, + class ResultType, + class FunctorType +> +class alignas(16) RunnableTask + : // using nesting of base classes to control layout; multiple empty base classes + // may not be ABI compatible with CUDA on Windows + public TaskResultStorage< + ResultType, + SchedulingInfoStorage< + RunnableTaskBase, + typename Scheduler::task_queue_type::task_scheduling_info_type + > + >, // must be first base class + public FunctorType +{ +private: + using base_t = TaskResultStorage< + ResultType, + SchedulingInfoStorage< + RunnableTaskBase, + typename Scheduler::task_queue_type::task_scheduling_info_type + > + >; + + using runnable_task_base_type = RunnableTaskBase; + using scheduler_type = Scheduler; + using scheduling_info_type = + typename scheduler_type::task_scheduling_info_type; + using scheduling_info_storage_base = base_t; + + using task_base_type = TaskNode; + using specialization = TaskQueueSpecialization; + using member_type = typename specialization::member_type; + using result_type = ResultType; + using functor_type = FunctorType; + +public: + + template + // requires std::is_constructible_v + KOKKOS_INLINE_FUNCTION + constexpr explicit + RunnableTask( + FunctorType&& functor, + Args&&... args + ) : base_t( + std::forward(args)... + ), + functor_type(std::move(functor)) + { } + + KOKKOS_INLINE_FUNCTION + ~RunnableTask() = delete; + + KOKKOS_INLINE_FUNCTION + void update_scheduling_info( + member_type& member + ) { + // TODO @tasking @generalization DSH call a queue-specific hook here; for now, this info is already updated elsewhere + // this->scheduling_info() = member.scheduler().scheduling_info(); + } + + KOKKOS_INLINE_FUNCTION + void apply_functor(member_type* member, void*) + { + update_scheduling_info(*member); + this->functor_type::operator()(*member); + } + + template + KOKKOS_INLINE_FUNCTION + void apply_functor(member_type* member, T* val) + { + update_scheduling_info(*member); + //this->functor_type::operator()(*member, *val); + this->functor_type::operator()(*member, *val); + } + + KOKKOS_FUNCTION static + void destroy( task_base_type * root ) + { + //TaskResult::destroy(root); + } + + KOKKOS_FUNCTION static + void apply(task_base_type* self, void* member_as_void) + { + using task_type = Impl::RunnableTask*; + auto* const task = static_cast(self); + auto* const member = reinterpret_cast(member_as_void); + + // Now that we're over-aligning the result storage, this isn't a problem any more + //static_assert(std::is_standard_layout::value, + // "Tasks must be standard layout" + //); + //static_assert(std::is_pod::value, + // "Tasks must be PODs" + //); + + // Task may be serial or team. + // If team then must synchronize before querying if respawn was requested. + // If team then only one thread calls destructor. + + const bool only_one_thread = +#if defined(KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_CUDA) + 0 == threadIdx.x && 0 == threadIdx.y ; +#else + 0 == member->team_rank(); +#endif + + // Ensure that the respawn flag is set to zero + self->set_respawn_flag(false); + + //task->apply_functor(member, TaskResult::ptr(task)); + task->apply_functor(member, task->value_pointer()); + + member->team_barrier(); + + if ( only_one_thread && !(task->get_respawn_flag()) ) { + // Did not respawn, destroy the functor to free memory. + task->functor_type::~functor_type(); + // Cannot destroy and deallocate the task until its dependences + // have been processed. + } + } + +}; + +} /* namespace Impl */ + + +} /* namespace Kokkos */ + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +#endif /* #if defined( KOKKOS_ENABLE_TASKDAG ) */ +#endif /* #ifndef KOKKOS_IMPL_TASKNODE_HPP */ + diff --git a/lib/kokkos/core/src/impl/Kokkos_TaskPolicyData.hpp b/lib/kokkos/core/src/impl/Kokkos_TaskPolicyData.hpp new file mode 100644 index 0000000000000000000000000000000000000000..85e665fffc169af03b20f17f214dce6c96daaf02 --- /dev/null +++ b/lib/kokkos/core/src/impl/Kokkos_TaskPolicyData.hpp @@ -0,0 +1,195 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#ifndef KOKKOS_IMPL_TASKPOLICYDATA_HPP +#define KOKKOS_IMPL_TASKPOLICYDATA_HPP + +//---------------------------------------------------------------------------- + +#include +#if defined( KOKKOS_ENABLE_TASKDAG ) + +#include +#include + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +namespace Kokkos { +namespace Impl { + +//---------------------------------------------------------------------------- + +template +struct TaskPolicyWithPredecessor +{ +private: + + DepFutureType m_predecessor; + Kokkos::TaskPriority m_priority; + +public: + + KOKKOS_INLINE_FUNCTION + TaskPolicyWithPredecessor( + DepFutureType arg_predecessor, + Kokkos::TaskPriority arg_priority + ) : m_predecessor(std::move(arg_predecessor)), + m_priority(arg_priority) + { } + + TaskPolicyWithPredecessor() = delete; + + KOKKOS_INLINE_FUNCTION + TaskPolicyWithPredecessor(TaskPolicyWithPredecessor const&) = default; + + KOKKOS_INLINE_FUNCTION + TaskPolicyWithPredecessor(TaskPolicyWithPredecessor&&) = default; + + KOKKOS_INLINE_FUNCTION + TaskPolicyWithPredecessor& operator=(TaskPolicyWithPredecessor const&) = default; + + KOKKOS_INLINE_FUNCTION + TaskPolicyWithPredecessor& operator=(TaskPolicyWithPredecessor&&) = default; + + KOKKOS_INLINE_FUNCTION + ~TaskPolicyWithPredecessor() = default; + + KOKKOS_INLINE_FUNCTION + DepFutureType&& predecessor() && { + return std::move(m_predecessor); + } + + KOKKOS_INLINE_FUNCTION + constexpr TaskPriority priority() const { return m_priority; } + + KOKKOS_INLINE_FUNCTION + static constexpr int task_type() noexcept { return TaskEnum; } + +}; + +// TODO @tasking @cleanup DSH clean this up. Using nullptr_t here is too clever +template +struct TaskPolicyWithScheduler +{ +public: + + using predecessor_future_type = PredecessorFuture; + +private: + + Scheduler m_scheduler; + Kokkos::TaskPriority m_priority; + predecessor_future_type m_predecessor; + +public: + + + KOKKOS_INLINE_FUNCTION + TaskPolicyWithScheduler( + Scheduler arg_scheduler, + Kokkos::TaskPriority arg_priority + ) : m_scheduler(std::move(arg_scheduler)), + m_priority(arg_priority) + { } + + KOKKOS_INLINE_FUNCTION + TaskPolicyWithScheduler( + Scheduler arg_scheduler, + predecessor_future_type arg_predecessor, + Kokkos::TaskPriority arg_priority + ) : m_scheduler(std::move(arg_scheduler)), + m_priority(arg_priority), + m_predecessor(std::move(arg_predecessor)) + { } + + TaskPolicyWithScheduler() = delete; + + KOKKOS_INLINE_FUNCTION + TaskPolicyWithScheduler(TaskPolicyWithScheduler const&) = default; + + KOKKOS_INLINE_FUNCTION + TaskPolicyWithScheduler(TaskPolicyWithScheduler&&) = default; + + KOKKOS_INLINE_FUNCTION + TaskPolicyWithScheduler& operator=(TaskPolicyWithScheduler const&) = default; + + KOKKOS_INLINE_FUNCTION + TaskPolicyWithScheduler& operator=(TaskPolicyWithScheduler&&) = default; + + KOKKOS_INLINE_FUNCTION + ~TaskPolicyWithScheduler() = default; + + KOKKOS_INLINE_FUNCTION + Scheduler& scheduler() & { + return m_scheduler; + } + + KOKKOS_INLINE_FUNCTION + constexpr TaskPriority priority() const { return m_priority; } + + KOKKOS_INLINE_FUNCTION + predecessor_future_type& predecessor() & { + return m_predecessor; + } + + KOKKOS_INLINE_FUNCTION + static constexpr bool has_predecessor() noexcept + { + return not std::is_same::value; + } + + KOKKOS_INLINE_FUNCTION + static constexpr int task_type() noexcept { return TaskEnum; } + +}; + +} // namespace Impl +} // namespace Kokkos + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +#endif /* #if defined( KOKKOS_ENABLE_TASKDAG ) */ +#endif /* #ifndef KOKKOS_IMPL_TASKPOLICYDATA_HPP */ + diff --git a/lib/kokkos/core/src/impl/Kokkos_TaskQueue.hpp b/lib/kokkos/core/src/impl/Kokkos_TaskQueue.hpp index eacf0837faff8f75e1880e7a715f37628089c9b3..1adcfe4cc4ca3215636af44d390049dafdc7b67d 100644 --- a/lib/kokkos/core/src/impl/Kokkos_TaskQueue.hpp +++ b/lib/kokkos/core/src/impl/Kokkos_TaskQueue.hpp @@ -49,240 +49,24 @@ #include #if defined( KOKKOS_ENABLE_TASKDAG ) -#include -#include -#include - -//---------------------------------------------------------------------------- -//---------------------------------------------------------------------------- - -namespace Kokkos { -namespace Impl { - -template< class Space , typename ResultType , class FunctorType > -class TaskBase ; - -template< typename Space > -class TaskQueue ; - -template< typename Space > -class TaskQueueSpecialization ; - -} /* namespace Impl */ -} /* namespace Kokkos */ - -//---------------------------------------------------------------------------- -//---------------------------------------------------------------------------- - -namespace Kokkos { -namespace Impl { - -/** \brief Base class for task management, access, and execution. - * - * Inheritance structure to allow static_cast from the task root type - * and a task's FunctorType. - * - * // Enable a functor to access the base class - * // and provide memory for result value. - * TaskBase< Space , ResultType , FunctorType > - * : TaskBase< void , void , void > - * , FunctorType - * { ... }; - * Followed by memory allocated for result value. - * - * - * States of a task: - * - * Constructing State, NOT IN a linked list - * m_wait == 0 - * m_next == 0 - * - * Scheduling transition : Constructing -> Waiting - * before: - * m_wait == 0 - * m_next == this task's initial dependence, 0 if none - * after: - * m_wait == EndTag - * m_next == EndTag - * - * Waiting State, IN a linked list - * m_apply != 0 - * m_queue != 0 - * m_ref_count > 0 - * m_wait == head of linked list of tasks waiting on this task - * m_next == next of linked list of tasks - * - * transition : Waiting -> Executing - * before: - * m_next == EndTag - * after:: - * m_next == LockTag - * - * Executing State, NOT IN a linked list - * m_apply != 0 - * m_queue != 0 - * m_ref_count > 0 - * m_wait == head of linked list of tasks waiting on this task - * m_next == LockTag - * - * Respawn transition : Executing -> Executing-Respawn - * before: - * m_next == LockTag - * after: - * m_next == this task's updated dependence, 0 if none - * - * Executing-Respawn State, NOT IN a linked list - * m_apply != 0 - * m_queue != 0 - * m_ref_count > 0 - * m_wait == head of linked list of tasks waiting on this task - * m_next == this task's updated dependence, 0 if none - * - * transition : Executing -> Complete - * before: - * m_wait == head of linked list - * after: - * m_wait == LockTag - * - * Complete State, NOT IN a linked list - * m_wait == LockTag: cannot add dependence (<=> complete) - * m_next == LockTag: not a member of a wait queue - * - */ -template<> -class TaskBase< void , void , void > -{ -public: - - enum : int16_t { TaskTeam = 0 , TaskSingle = 1 , Aggregate = 2 }; - enum : uintptr_t { LockTag = ~uintptr_t(0) , EndTag = ~uintptr_t(1) }; - - template< typename > friend class Kokkos::TaskScheduler ; - - typedef TaskQueue< void > queue_type ; - - typedef void (* function_type) ( TaskBase * , void * ); - // sizeof(TaskBase) == 48 +#include +#include - function_type m_apply ; ///< Apply function pointer - queue_type * m_queue ; ///< Pointer to queue - TaskBase * m_wait ; ///< Linked list of tasks waiting on this - TaskBase * m_next ; ///< Waiting linked-list next - int32_t m_ref_count ; ///< Reference count - int32_t m_alloc_size ; ///< Allocation size - int32_t m_dep_count ; ///< Aggregate's number of dependences - int16_t m_task_type ; ///< Type of task - int16_t m_priority ; ///< Priority of runnable task - - TaskBase( TaskBase && ) = delete ; - TaskBase( const TaskBase & ) = delete ; - TaskBase & operator = ( TaskBase && ) = delete ; - TaskBase & operator = ( const TaskBase & ) = delete ; - -#ifdef KOKKOS_CUDA_9_DEFAULTED_BUG_WORKAROUND - KOKKOS_INLINE_FUNCTION ~TaskBase() {}; -#else - KOKKOS_INLINE_FUNCTION ~TaskBase() = default; -#endif - - KOKKOS_INLINE_FUNCTION constexpr - TaskBase() - : m_apply( 0 ) - , m_queue( 0 ) - , m_wait( 0 ) - , m_next( 0 ) - , m_ref_count( 0 ) - , m_alloc_size( 0 ) - , m_dep_count( 0 ) - , m_task_type( 0 ) - , m_priority( 0 ) - {} - - //---------------------------------------- - - KOKKOS_INLINE_FUNCTION - TaskBase * volatile * aggregate_dependences() volatile - { return reinterpret_cast( this + 1 ); } +#include - KOKKOS_INLINE_FUNCTION - bool requested_respawn() - { - // This should only be called when a task has finished executing and is - // in the transition to either the complete or executing-respawn state. - TaskBase * const lock = reinterpret_cast< TaskBase * >( LockTag ); - return lock != m_next; - } - - KOKKOS_INLINE_FUNCTION - void add_dependence( TaskBase* dep ) - { - // Precondition: lock == m_next - - TaskBase * const lock = (TaskBase *) LockTag ; - - // Assign dependence to m_next. It will be processed in the subsequent - // call to schedule. Error if the dependence is reset. - if ( lock != Kokkos::atomic_exchange( & m_next, dep ) ) { - Kokkos::abort("TaskScheduler ERROR: resetting task dependence"); - } - - if ( 0 != dep ) { - // The future may be destroyed upon returning from this call - // so increment reference count to track this assignment. - Kokkos::atomic_increment( &(dep->m_ref_count) ); - } - } - - //---------------------------------------- - - KOKKOS_INLINE_FUNCTION - int32_t reference_count() const - { return *((int32_t volatile *)( & m_ref_count )); } - -}; +#include +#include -static_assert( sizeof(TaskBase) == 48 - , "Verifying expected sizeof(TaskBase)" ); +#include +#include +#include +#include -//---------------------------------------------------------------------------- -//---------------------------------------------------------------------------- - -template< typename ResultType > -struct TaskResult { - - enum : int32_t { size = sizeof(ResultType) }; - - using reference_type = ResultType & ; - - KOKKOS_INLINE_FUNCTION static - ResultType * ptr( TaskBase * task ) - { - return reinterpret_cast< ResultType * > - ( reinterpret_cast< char * >(task) + task->m_alloc_size - sizeof(ResultType) ); - } - - KOKKOS_INLINE_FUNCTION static - reference_type get( TaskBase * task ) - { return *ptr( task ); } -}; - -template<> -struct TaskResult< void > { - - enum : int32_t { size = 0 }; - - using reference_type = void ; - - KOKKOS_INLINE_FUNCTION static - void * ptr( TaskBase * ) { return (void*) 0 ; } - - KOKKOS_INLINE_FUNCTION static - reference_type get( TaskBase * ) {} -}; +#include +#include +#include -} /* namespace Impl */ -} /* namespace Kokkos */ //---------------------------------------------------------------------------- //---------------------------------------------------------------------------- @@ -290,27 +74,29 @@ struct TaskResult< void > { namespace Kokkos { namespace Impl { -template<> -class TaskQueue< void > {}; /** \brief Manage task allocation, deallocation, and scheduling. * * Task execution is deferred to the TaskQueueSpecialization. * All other aspects of task management have shared implementation. */ -template< typename ExecSpace > -class TaskQueue : public TaskQueue { -private: - - friend class TaskQueueSpecialization< ExecSpace > ; - friend class Kokkos::TaskScheduler< ExecSpace > ; - - using execution_space = ExecSpace ; - using specialization = TaskQueueSpecialization< execution_space > ; - using memory_space = typename specialization::memory_space ; - using device_type = Kokkos::Device< execution_space , memory_space > ; - using memory_pool = Kokkos::MemoryPool< device_type > ; - using task_root_type = Kokkos::Impl::TaskBase ; +template< typename ExecSpace, typename MemorySpace > +class TaskQueue : public TaskQueueBase { +protected: + + template + friend struct TaskQueueSpecialization; + template + friend class TaskQueueSpecializationConstrained; + template + friend class Kokkos::BasicTaskScheduler; + + using execution_space = ExecSpace; + using memory_space = MemorySpace; + using device_type = Kokkos::Device< execution_space , memory_space > ; + using memory_pool = Kokkos::MemoryPool< device_type > ; + using task_root_type = Kokkos::Impl::TaskBase; + using team_queue_type = TaskQueue; struct Destroy { TaskQueue * m_queue ; @@ -325,8 +111,8 @@ private: memory_pool m_memory ; task_root_type * volatile m_ready[ NumQueue ][ 2 ]; - long m_accum_alloc ; // Accumulated number of allocations - int m_count_alloc ; // Current number of allocations + //long m_accum_alloc ; // Accumulated number of allocations + int m_count_alloc = 0 ; // Current number of allocations int m_max_alloc ; // Maximum number of allocations int m_ready_count ; // Number of ready or executing @@ -347,8 +133,8 @@ private: // task->m_next is the dependence or zero // Postcondition: // task->m_next is linked list membership - KOKKOS_FUNCTION void schedule_runnable( task_root_type * const ); - KOKKOS_FUNCTION void schedule_aggregate( task_root_type * const ); + KOKKOS_FUNCTION void schedule_runnable(task_root_type*); + KOKKOS_FUNCTION void schedule_aggregate(task_root_type*); // Reschedule a task // Precondition: @@ -381,23 +167,29 @@ private: KOKKOS_FUNCTION static void decrement( task_root_type * task ); + public: - // If and only if the execution space is a single thread - // then execute ready tasks. KOKKOS_INLINE_FUNCTION - void iff_single_thread_recursive_execute() - { -#if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST ) - specialization::iff_single_thread_recursive_execute( this ); -#endif - } + int allocation_count() const noexcept { return m_count_alloc; } + + + KOKKOS_INLINE_FUNCTION + void initialize_team_queues(int pool_size) const noexcept { } + + KOKKOS_INLINE_FUNCTION + task_root_type* attempt_to_steal_task() const noexcept { return nullptr; } - void execute() { specialization::execute( this ); } + KOKKOS_INLINE_FUNCTION + team_queue_type& get_team_queue(int team_rank) { return *this; } + + //void execute() { specialization::execute( this ); } template< typename FunctorType > void proc_set_apply( typename task_root_type::function_type * ptr ) { + using specialization = + TaskQueueSpecialization>; specialization::template proc_set_apply< FunctorType >( ptr ); } @@ -451,9 +243,7 @@ public: { using value_type = typename FunctorType::value_type ; - using task_type = Impl::TaskBase< execution_space - , value_type - , FunctorType > ; + using task_type = Impl::Task ; enum : size_t { align = ( 1 << 4 ) , align_mask = align - 1 }; enum : size_t { task_size = sizeof(task_type) }; @@ -480,86 +270,6 @@ public: //---------------------------------------------------------------------------- //---------------------------------------------------------------------------- -namespace Kokkos { -namespace Impl { - -template< class ExecSpace , typename ResultType , class FunctorType > -class TaskBase - : public TaskBase< void , void , void > - , public FunctorType -{ -private: - - TaskBase() = delete ; - TaskBase( TaskBase && ) = delete ; - TaskBase( const TaskBase & ) = delete ; - TaskBase & operator = ( TaskBase && ) = delete ; - TaskBase & operator = ( const TaskBase & ) = delete ; - -public: - - using root_type = TaskBase< void , void , void > ; - using functor_type = FunctorType ; - using result_type = ResultType ; - - using specialization = TaskQueueSpecialization< ExecSpace > ; - using member_type = typename specialization::member_type ; - - KOKKOS_INLINE_FUNCTION - void apply_functor( member_type * const member , void * ) - { functor_type::operator()( *member ); } - - template< typename T > - KOKKOS_INLINE_FUNCTION - void apply_functor( member_type * const member - , T * const result ) - { functor_type::operator()( *member , *result ); } - - KOKKOS_FUNCTION static - void apply( root_type * root , void * exec ) - { - TaskBase * const task = static_cast< TaskBase * >( root ); - member_type * const member = reinterpret_cast< member_type * >( exec ); - result_type * const result = TaskResult< result_type >::ptr( task ); - - // Task may be serial or team. - // If team then must synchronize before querying if respawn was requested. - // If team then only one thread calls destructor. - - const bool only_one_thread = -#if defined(KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_CUDA) - 0 == threadIdx.x && 0 == threadIdx.y ; -#else - 0 == member->team_rank(); -#endif - - task->apply_functor( member , result ); - - member->team_barrier(); - - if ( only_one_thread && !(task->requested_respawn()) ) { - // Did not respawn, destroy the functor to free memory. - static_cast(task)->~functor_type(); - // Cannot destroy and deallocate the task until its dependences - // have been processed. - } - } - - // Constructor for runnable task - KOKKOS_INLINE_FUNCTION constexpr - TaskBase( FunctorType && arg_functor ) - : root_type() , functor_type( arg_functor ) {} - - KOKKOS_INLINE_FUNCTION - ~TaskBase() {} -}; - -} /* namespace Impl */ -} /* namespace Kokkos */ - -//---------------------------------------------------------------------------- -//---------------------------------------------------------------------------- - #endif /* #if defined( KOKKOS_ENABLE_TASKDAG ) */ #endif /* #ifndef KOKKOS_IMPL_TASKQUEUE_HPP */ diff --git a/lib/kokkos/core/src/impl/Kokkos_TaskQueueCommon.hpp b/lib/kokkos/core/src/impl/Kokkos_TaskQueueCommon.hpp new file mode 100644 index 0000000000000000000000000000000000000000..b0685506d45b846e69de62721aee1131cb46edfd --- /dev/null +++ b/lib/kokkos/core/src/impl/Kokkos_TaskQueueCommon.hpp @@ -0,0 +1,569 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#ifndef KOKKOS_IMPL_TASKQUEUECOMMON_HPP +#define KOKKOS_IMPL_TASKQUEUECOMMON_HPP + +#include +#if defined( KOKKOS_ENABLE_TASKDAG ) + + +#include +#include + +#include + +#include +#include + +#include +#include +#include +#include +#include + +#include +#include +#include + + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +namespace Kokkos { +namespace Impl { + +/// @brief CRTP Base class implementing the ready count parts common to most task queues +template +class TaskQueueCommonMixin +{ +private: + + int32_t m_ready_count = 0; + + // CRTP boilerplate + KOKKOS_INLINE_FUNCTION + Derived& _self() { return *static_cast(this); } + +public: + + //---------------------------------------------------------------------------- + // {{{2 + + TaskQueueCommonMixin() + : m_ready_count(0) + { + // TODO @tasking @memory_order DSH figure out if I need this store to be atomic + } + + ~TaskQueueCommonMixin() { + KOKKOS_EXPECTS((Kokkos::memory_fence(), m_ready_count < 1)); + KOKKOS_EXPECTS(m_ready_count == 0); + } + + // end Constructors, destructor, and assignment }}}2 + //---------------------------------------------------------------------------- + + + //---------------------------------------------------------------------------- + // {{{2 + +private: + + // This would be more readable with a lambda, but that comes with + // all the baggage associated with a lambda (compilation times, bugs with + // nvcc, etc.), so we'll use a simple little helper functor here. + template + struct _schedule_waiting_tasks_operation { + TaskNode const& m_predecessor; + Derived& m_queue; + TeamSchedulerInfo const& m_info; + KOKKOS_INLINE_FUNCTION + void operator()(TaskNode&& task) const noexcept + // requires Same + { + using task_scheduling_info_type = typename Derived::task_scheduling_info_type; + if(task.is_runnable()) // KOKKOS_LIKELY + { + // TODO @tasking @optimiazation DSH check this outside of the loop ? + if(m_predecessor.is_runnable()) { + m_queue.update_scheduling_info_from_completed_predecessor( + /* ready_task = */ task.as_runnable_task(), + /* predecessor = */ m_predecessor.as_runnable_task() + ); + } + else { + KOKKOS_ASSERT(m_predecessor.is_aggregate()); + m_queue.update_scheduling_info_from_completed_predecessor( + /* ready_task = */ task.as_runnable_task(), + /* predecessor = */ m_predecessor.template as_aggregate() + ); + } + m_queue.schedule_runnable( + std::move(task).as_runnable_task(), + m_info + ); + } + else { + // The scheduling info update happens inside of schedule_aggregate + m_queue.schedule_aggregate( + std::move(task).template as_aggregate(), + m_info + ); + } + } + }; + +protected: + + template + KOKKOS_FUNCTION + void _complete_finished_task( + TaskNode&& task, + TeamSchedulerInfo const& info + ) { + task.consume_wait_queue( + _schedule_waiting_tasks_operation{ + task, + _self(), + info + } + ); + bool should_delete = task.decrement_and_check_reference_count(); + if(should_delete) { + _self().deallocate(std::move(task)); + } + } + + KOKKOS_INLINE_FUNCTION + void _increment_ready_count() { + // TODO @tasking @memory_order DSH memory order + Kokkos::atomic_increment(&this->m_ready_count); + } + + KOKKOS_INLINE_FUNCTION + void _decrement_ready_count() { + // TODO @tasking @memory_order DSH memory order + Kokkos::atomic_decrement(&this->m_ready_count); + Kokkos::memory_fence(); + } + +public: + + KOKKOS_INLINE_FUNCTION + bool is_done() const noexcept { + // TODO @tasking @memory_order DSH Memory order, instead of volatile + return (*(volatile int*)(&m_ready_count)) == 0; + } + + KOKKOS_INLINE_FUNCTION + int32_t ready_count() const noexcept { + // TODO @tasking @memory_order DSH Memory order, instead of volatile + return (*(volatile int*)(&m_ready_count)); + } + + template + KOKKOS_FUNCTION + void + complete( + RunnableTaskBase&& task, + TeamSchedulerInfo const& info + ) + { + if(task.get_respawn_flag()) { + _self().schedule_runnable(std::move(task), info); + } + else { + _complete_finished_task(std::move(task), info); + } + // A runnable task was popped from a ready queue finished executing. + // If respawned into a ready queue then the ready count was incremented + // so decrement whether respawned or not. If finished, all of the + // tasks waiting on this have been enqueued (either in the ready queue + // or the next waiting queue, in the case of an aggregate), and the + // ready count has been incremented for each of those, preventing + // quiescence. Thus, it's safe to decrement the ready count here. + // TODO @tasking @memory_order DSH memory order? (probably release) + _decrement_ready_count(); + } + + template + KOKKOS_FUNCTION + void + complete( + AggregateTask&& task, + TeamSchedulerInfo const& info + ) { + // TODO @tasking DSH old code has a ifndef __HCC_ACCELERATOR__ here; figure out why + _complete_finished_task(std::move(task), info); + } + + // end Task and queue completion }}}2 + //---------------------------------------------------------------------------- + + + //---------------------------------------------------------------------------- + // {{{2 + +public: + + // This isn't actually generic; the template parameters are just to keep + // Derived from having to be complete + template + KOKKOS_INLINE_FUNCTION + void + schedule_runnable_to_queue( + RunnableTaskBase&& task, + ReadyQueueType& ready_queue, + TeamSchedulerInfo const& info + ) + { + bool task_is_ready = true; + bool scheduling_info_updated = false; + + // do this before enqueueing and potentially losing exclusive access to task + bool task_is_respawning = task.get_respawn_flag(); + + // clear the respawn flag, since we're handling the respawn (if any) here. + // We must make sure this is written through the cache, since the next + // thread to access it might be a Cuda thread from a different thread block. + ((RunnableTaskBase volatile&)task).set_respawn_flag(false); + + if(task.has_predecessor()) { + // save the predecessor into a local variable, then clear it from the + // task before adding it to the wait queue of the predecessor + // (We have exclusive access to the task's predecessor, so we don't need + // to do this atomically) + // TODO @tasking @internal_documentation DSH document that we expect exclusive access to `task` in this function + auto& predecessor = task.get_predecessor(); + // This needs a load/store fence here, technically + // making this a release store would also do this + ((RunnableTaskBase volatile&)task).clear_predecessor(); + + // TODO @tasking @memory_order DSH remove this fence in favor of memory orders + Kokkos::memory_fence(); // for now + + // Try to add the task to the predecessor's waiting queue. If it fails, + // the predecessor is already done + bool predecessor_not_ready = predecessor.try_add_waiting(task); + + // NOTE: if the predecessor was not ready and the task was enqueued, + // we've lost exclusive access and should nt touch task again + + // If the predecessor is not done, then task is not ready + task_is_ready = not predecessor_not_ready; + + if(task_is_ready and predecessor.is_runnable()) { + // this is our last chance to update the scheduling info before + // predecessor is potentially deleted + _self().update_scheduling_info_from_completed_predecessor( + /* ready_task = */ task, + /* predecessor = */ predecessor.as_runnable_task() + ); + scheduling_info_updated = true; + } + + if(task_is_respawning) { + // Reference count for predecessor was incremented when + // respawn called set_dependency() + // so that if predecessor completed prior to the + // above try_add_waiting(), predecessor would not be destroyed. + // predecessor reference count can now be decremented, + // which may deallocate it. + bool should_delete = predecessor.decrement_and_check_reference_count(); + if(should_delete) { + // TODO @tasking @cleanup DSH better encapsulation of this! + _self().deallocate(std::move(predecessor)); + } + } + // Note! predecessor may be destroyed at this point, so don't add anything + // here + } + + if(scheduling_info_updated) { + // We need to go back to the queue itself and see if it wants to schedule + // somewhere else + _self().schedule_runnable(std::move(task), info); + } + // Put it in the appropriate ready queue if it's ready + else if(task_is_ready) { + // Increment the ready count + _self()._increment_ready_count(); + // and enqueue the task + // (can't move because the task isn't expired unless the push succeeds + bool push_success = ready_queue.push(task); + if(not push_success) { + _self().handle_failed_ready_queue_insertion( + std::move(task), ready_queue, info + ); + } + } + + // Task may be enqueued and may be run at any point; don't touch it (hence + // the use of move semantics) + } + + template + KOKKOS_INLINE_FUNCTION + void + handle_failed_ready_queue_insertion( + RunnableTaskBase&& task, + ReadyQueueType& ready_queue, + TeamSchedulerInfo const& info + ) { + Kokkos::abort("Unhandled failure of ready task queue insertion!\n"); + } + + // This isn't actually generic; the template parameters are just to keep + // Derived from having to be complete + template + KOKKOS_FUNCTION + void + schedule_aggregate( + AggregateTask&& aggregate, + TeamSchedulerInfo const& info + ) + { + // Because the aggregate is being scheduled, should not be in any queue + KOKKOS_EXPECTS(not aggregate.is_enqueued()); + + using task_scheduling_info_type = typename Derived::task_scheduling_info_type; + using team_scheduler_info_type = typename Derived::team_scheduler_info_type; + static_assert( + std::is_same::value, + "SchedulingInfo type mismatch!" + ); + + bool incomplete_dependence_found = false; + + for(auto*& predecessor_ptr_ref : aggregate) { + + // if a previous scheduling operation hasn't already set the predecessor + // to nullptr, try to enqueue the aggregate into the predecessorendence's waiting + // queue + if(predecessor_ptr_ref != nullptr) { + + // Swap the pointer onto the stack and set the one in the aggregate VLA + // to nullptr before we try to add it to the waiting queue so that some + // other thread doesn't also get to here and find the pointer to be + // not null (since as soon as we try and schedule the aggregate, we + // potentially lose exclusive access to it if that enqueueing operation + // succeeds. The swap doesn't need to happen atomically since we have + // exclusive access to aggregate until an insertion succeeds + auto* predecessor_ptr = std::move(predecessor_ptr_ref); + + // TODO @tasking @memory_order DSH I think this needs to be a store release so that it doesn't get reordered after the queue insertion + predecessor_ptr_ref = nullptr; + + // TODO @tasking @memory_order DSH remove this fence in favor of memory orders + Kokkos::memory_fence(); + + // If adding the aggregate to the waiting queue succeeds, the predecessor is not + // complete + bool pred_not_ready = predecessor_ptr->try_add_waiting(aggregate); + + // NOTE! At this point it is unsafe to access aggregate (unless the + // enqueueing failed, so we can't use move semantics to expire it) + + // we found an incomplete dependence, so we can't make task's successors + // ready yet + incomplete_dependence_found = pred_not_ready; + + if(not pred_not_ready) { + // A predecessor was done, and we didn't enqueue the aggregate + // Update the aggregate's scheduling info (we still have exclusive + // access to it here) + if(predecessor_ptr->is_runnable()) { + _self().update_scheduling_info_from_completed_predecessor( + aggregate, predecessor_ptr->as_runnable_task() + ); + } + else { + KOKKOS_ASSERT(predecessor_ptr->is_aggregate()); + _self().update_scheduling_info_from_completed_predecessor( + aggregate, (*predecessor_ptr).template as_aggregate() + ); + } + } + + // the reference count for the predecessor was incremented when we put + // it into the predecessor list, so decrement it here + bool should_delete = predecessor_ptr->decrement_and_check_reference_count(); + if(should_delete) { + // TODO @tasking @cleanup DSH better encapsulation of this! + _self().deallocate(std::move(*predecessor_ptr)); + } + + // Stop the loop if we found an incomplete dependence + if(incomplete_dependence_found) break; + } + } + + // NOTE: it's not safe to access aggregate any more if an incomplete dependence + // was found, because some other thread could have already popped it off + // of another waiting queue + + if(not incomplete_dependence_found) { + // all of the predecessors were completed, so we can complete `task` + _self().complete(std::move(aggregate), info); + } + // Note!! task may have been deleted at this point, so don't add anything here! + } + + // Provide a sensible default that can be overridden + template + KOKKOS_INLINE_FUNCTION + void update_scheduling_info_from_completed_predecessor( + RunnableTaskBase& ready_task, + RunnableTaskBase const& predecessor + ) const + { + // by default, tell a ready task to use the scheduling info of its most + // recent predecessor + using task_scheduling_info_type = typename Derived::task_scheduling_info_type; + ready_task.template scheduling_info_as() = + predecessor.template scheduling_info_as(); + } + + // Provide a sensible default that can be overridden + template + KOKKOS_INLINE_FUNCTION + void update_scheduling_info_from_completed_predecessor( + AggregateTask& aggregate, + RunnableTaskBase const& predecessor + ) const + { + // by default, tell a ready task to use the scheduling info of its most + // recent predecessor + using task_scheduling_info_type = typename Derived::task_scheduling_info_type; + aggregate.scheduling_info() = + predecessor.template scheduling_info_as(); + } + + // Provide a sensible default that can be overridden + template + KOKKOS_INLINE_FUNCTION + void update_scheduling_info_from_completed_predecessor( + AggregateTask& aggregate, + AggregateTask const& predecessor + ) const + { + // by default, tell a ready task to use the scheduling info of its most + // recent predecessor + aggregate.scheduling_info() = predecessor.scheduling_info(); + } + + // Provide a sensible default that can be overridden + template + KOKKOS_INLINE_FUNCTION + void update_scheduling_info_from_completed_predecessor( + RunnableTaskBase& ready_task, + AggregateTask const& predecessor + ) const + { + // by default, tell a ready task to use the scheduling info of its most + // recent predecessor + using task_scheduling_info_type = typename Derived::task_scheduling_info_type; + ready_task.template scheduling_info_as() = + predecessor.scheduling_info(); + } + + template + KOKKOS_INLINE_FUNCTION + void initialize_scheduling_info_from_predecessor( + TaskNode& task, + TaskNode& predecessor + ) const + { + /* do nothing by default */ + } + + template + KOKKOS_INLINE_FUNCTION + void initialize_scheduling_info_from_team_scheduler_info( + TaskNode& task, + TeamSchedulerInfo const& info + ) const + { + /* do nothing by default */ + } + + template < + class ExecutionSpace, + class MemorySpace, + class MemoryPool + > + static /* KOKKOS_CONSTEXPR_14 */ size_t + task_queue_allocation_size( + ExecutionSpace const&, + MemorySpace const&, + MemoryPool const& + ) + // requires Same + // && Same + // && Same + { + static_assert( + std::is_same::value + && std::is_same::value + && std::is_same::value, + "Type mismatch in task_queue_allocation_size customization point" + ); + + return sizeof(Derived); + } + + // end Scheduling }}}2 + //---------------------------------------------------------------------------- + +}; + +} /* namespace Impl */ +} /* namespace Kokkos */ + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +#endif /* #if defined( KOKKOS_ENABLE_TASKDAG ) */ +#endif /* #ifndef KOKKOS_IMPL_TASKQUEUECOMMON_HPP */ + diff --git a/lib/kokkos/core/src/impl/Kokkos_TaskQueueMemoryManager.hpp b/lib/kokkos/core/src/impl/Kokkos_TaskQueueMemoryManager.hpp new file mode 100644 index 0000000000000000000000000000000000000000..c3ed1d6c71687cdf9768e4e21d7b6302724cb569 --- /dev/null +++ b/lib/kokkos/core/src/impl/Kokkos_TaskQueueMemoryManager.hpp @@ -0,0 +1,251 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#ifndef KOKKOS_IMPL_TASKQUEUEMEMORYMANAGER_HPP +#define KOKKOS_IMPL_TASKQUEUEMEMORYMANAGER_HPP + +#include +#if defined( KOKKOS_ENABLE_TASKDAG ) + + +#include +#include + +#include + +#include +#include + +#include +#include +#include +#include + +#include +#include +#include + + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +namespace Kokkos { +namespace Impl { + +template < + class ExecSpace, + class MemorySpace, + class MemoryPool = Kokkos::MemoryPool> +> +class TaskQueueMemoryManager + : public TaskQueueBase +{ +public: + + using execution_space = ExecSpace; + using memory_space = MemorySpace; + using device_type = Kokkos::Device; + using memory_pool = MemoryPool; + using allocation_size_type = size_t; + +private: + + memory_pool m_pool; + // TODO @tasking @generalization DSH re-enable this with a flag in the type + //long m_accum_alloc = 0; + int m_count_alloc = 0; + int m_max_alloc = 0; + + struct _allocation_result { + bool success; + void* pointer; + }; + + KOKKOS_INLINE_FUNCTION + _allocation_result + _do_pool_allocate(allocation_size_type requested_size) { + // KOKKOS_EXPECTS(requested_size >= 0); generates a warning when allocation_size_type is unsigned + if(requested_size == 0 ) { + return { true, nullptr }; + } + else { + void* data = m_pool.allocate(static_cast(requested_size)); + + //Kokkos::atomic_increment(&m_accum_alloc); // memory_order_relaxed + Kokkos::atomic_increment(&m_count_alloc); // memory_order_relaxed + // TODO @tasking @minor DSH make this thread safe? (otherwise, it's just an approximation, which is probably fine...) + if(m_max_alloc < m_count_alloc) m_max_alloc = m_count_alloc; + + return { data != nullptr, data }; + } + } + + template + KOKKOS_INLINE_FUNCTION + T* + _do_contruct(void* allocated, allocation_size_type allocated_size, Args&&... args) { + + static_assert( + std::is_base_of, T>::value, + "TaskQueueMemoryManager can only allocate objects with PoolAllocatedObjectBase base class" + ); + + // TODO @tasking DSH figure out why this isn't working + //static_assert( + // std::is_constructible::value, + // "TaskQueueMemoryManager can't construct object of the requested type from the " + // " allocation size and the given arguments" + //); + + + auto rv = new (allocated) T( + std::forward(args)..., + allocated_size + ); + + // It feels like there should be a way to check this at compile-time + KOKKOS_ASSERT( + (intptr_t)(rv) == (intptr_t)(static_cast*>(rv)) + && "PoolAllocatedObjectBase must be the first base class of the allocated type" + ); + + return rv; + + } + + +public: + + explicit + TaskQueueMemoryManager(memory_pool const& pool) + : m_pool(pool) + { } + + + template + KOKKOS_FUNCTION + T* + allocate_and_construct(Args&&... args) + // requires + // std::is_base_of_v, T> + // && std::is_constructible_v + { + constexpr auto allocation_size = sizeof(T); + + + auto result = _do_pool_allocate(allocation_size); + + KOKKOS_ASSERT(result.success && "Memory allocation failure"); + + auto rv = _do_contruct(result.pointer, allocation_size, std::forward(args)...); + + KOKKOS_ENSURES(intptr_t(rv) % alignof(T) == 0 && "alignment not preserved!"); + + return rv; + } + + template + KOKKOS_INLINE_FUNCTION + T* + allocate_and_construct_with_vla_emulation( + allocation_size_type n_vla_entries, + Args&&... args + ) + // requires + // std::is_base_of_v, T> + // && std::is_base_of, T>::value + // && std::is_constructible_v + { + + + static_assert( + std::is_base_of, T>::value, + "Can't append emulated variable length array of type with greater alignment than" + " the type to which the VLA is being appended" + ); + + using vla_emulation_base = ObjectWithVLAEmulation; + + auto const allocation_size = vla_emulation_base::required_allocation_size(n_vla_entries); + auto result = _do_pool_allocate(allocation_size); + + KOKKOS_ASSERT(result.success && "Memory allocation failure"); + + auto rv = _do_contruct(result.pointer, allocation_size, std::forward(args)...); + + KOKKOS_ENSURES(intptr_t(rv) % alignof(T) == 0); + + return rv; + } + + template + KOKKOS_INLINE_FUNCTION + void deallocate(PoolAllocatedObjectBase&& obj) + { + m_pool.deallocate((void*)&obj, 1); + Kokkos::atomic_decrement(&m_count_alloc); // memory_order_relaxed + } + + KOKKOS_INLINE_FUNCTION + memory_pool& get_memory_pool() { return m_pool; } + KOKKOS_INLINE_FUNCTION + memory_pool const& get_memory_pool() const { return m_pool; } + + KOKKOS_INLINE_FUNCTION + int allocation_count() const noexcept { return m_count_alloc; } +}; + +} /* namespace Impl */ +} /* namespace Kokkos */ + +//////////////////////////////////////////////////////////////////////////////// +// END OLD CODE +//////////////////////////////////////////////////////////////////////////////// + + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +#endif /* #if defined( KOKKOS_ENABLE_TASKDAG ) */ +#endif /* #ifndef KOKKOS_IMPL_TASKQUEUEMEMORYMANAGER_HPP */ + diff --git a/lib/kokkos/core/src/impl/Kokkos_TaskQueueMultiple.hpp b/lib/kokkos/core/src/impl/Kokkos_TaskQueueMultiple.hpp new file mode 100644 index 0000000000000000000000000000000000000000..17c357ff31252020c84b801af0b50d7f87bfa81b --- /dev/null +++ b/lib/kokkos/core/src/impl/Kokkos_TaskQueueMultiple.hpp @@ -0,0 +1,286 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +// Experimental unified task-data parallel manycore LDRD + +#ifndef KOKKOS_IMPL_TASKQUEUEMULTIPLE_HPP +#define KOKKOS_IMPL_TASKQUEUEMULTIPLE_HPP + +#include +#if defined( KOKKOS_ENABLE_TASKDAG ) + + +#include +#include + +#include + +#include +#include +#include + +#include +#include +#include + +#include +#include +#include +#include + + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +namespace Kokkos { +namespace Impl { + +template< typename ExecSpace, typename MemorySpace = typename ExecSpace::memory_space > +class LeagueQueueCollection; + +template +class TaskQueueMultiple : public TaskQueue { +private: + + using base_t = TaskQueue; + using queue_collection_t = LeagueQueueCollection; + + int m_league_rank = static_cast(KOKKOS_INVALID_INDEX); + + // This pointer is owning only if m_league_rank == 0 + queue_collection_t* m_other_queues = nullptr; + + +public: + + struct Destroy { + TaskQueueMultiple* m_queue ; + void destroy_shared_allocation(); + }; + + + using team_queue_type = TaskQueueMultiple; + + TaskQueueMultiple( + int arg_league_rank, + queue_collection_t* arg_other_queues, + typename base_t::memory_pool const& arg_memory_pool + ) + : base_t(arg_memory_pool), + m_league_rank(arg_league_rank), + m_other_queues(arg_other_queues) + { } + + explicit TaskQueueMultiple( + typename base_t::memory_pool const& arg_memory_pool + ) + : base_t(arg_memory_pool), + m_league_rank(0) + { + void* other_queues_buffer = typename base_t::memory_space{}.allocate(sizeof(queue_collection_t)); + m_other_queues = new(other_queues_buffer) queue_collection_t(this); + } + + ~TaskQueueMultiple() { + if(m_league_rank == 0 && m_other_queues != nullptr) { + m_other_queues->~queue_collection_t(); + typename base_t::memory_space{}.deallocate(m_other_queues, sizeof(queue_collection_t)); + } + // rest of destruction is handled in the base class + } + + //---------------------------------------- + + void initialize_team_queues(int arg_league_size) const noexcept { + m_other_queues->initialize_team_queues(arg_league_size, this->m_memory); + } + + KOKKOS_INLINE_FUNCTION + team_queue_type& get_team_queue(int arg_league_rank) noexcept { + if(arg_league_rank == m_league_rank) return *this; + else return m_other_queues->get_team_queue(arg_league_rank); + } + + KOKKOS_INLINE_FUNCTION + typename base_t::task_root_type* + attempt_to_steal_task() noexcept { + TaskBase* rv = nullptr; + auto* const end_tag = reinterpret_cast(TaskBase::EndTag); + + if (m_other_queues == nullptr) { + Kokkos::abort("attempted to steal task before queues were initialized!"); + } + + // Loop by priority and then type, and then team + for ( int i = 0 ; i < base_t::NumQueue; ++i ) { + for ( int j = 0 ; j < 2; ++j ) { + // for now, always start by trying to steal from team zero + for(int iteam = 0; iteam < m_other_queues->size(); ++iteam) { + if(iteam == m_league_rank) continue; + auto& steal_from = get_team_queue(iteam); + if( *((volatile int *) & steal_from.m_ready_count) > 0 ) { + // we've found at least one queue that's not done, so even if we can't + // pop something off of it we shouldn't return a nullptr indicating + // completion. rv will be end_tag when the pop fails + rv = base_t::pop_ready_task(&steal_from.m_ready[i][j]); + if(rv != end_tag) { + // task stolen. + // first increment our ready count, then decrement the ready count + // on the other queue: + Kokkos::atomic_increment(&this->m_ready_count); + Kokkos::atomic_decrement(&steal_from.m_ready_count); + return rv; + } + } + } + } + } + + // at this point, rv will only be nullptr if *all* of the queues had an + // m_ready_count of 0. This indicates quiescence. If at least some of them + // had non-zero, there would have been at least one pop_ready_task that + // was called and returned end_tag if it couldn't pop a task + return rv; + } + + +}; + +template +class LeagueQueueCollection { +private: + + using execution_space = ExecSpace; + using memory_space = MemorySpace; + using device_type = Kokkos::Device; + using memory_pool = Kokkos::MemoryPool; + using team_queue_type = TaskQueueMultiple; + using team_scheduler_type = BasicTaskScheduler; + using specialization = TaskQueueSpecialization; + + enum : long { max_num_queues = 6 }; //specialization::max_league_size }; + + // this is a non-owning pointer + team_queue_type* m_rank_zero_queue = nullptr; + // This really needs to be an optional> + union optional_queue { + KOKKOS_INLINE_FUNCTION + optional_queue() : uninitialized(0) { } + KOKKOS_INLINE_FUNCTION + ~optional_queue() { uninitialized = 0; } + char uninitialized; + team_queue_type initialized; + } m_queues[max_num_queues]; + int m_size = static_cast(KOKKOS_INVALID_INDEX); + +public: + + LeagueQueueCollection() = delete; + LeagueQueueCollection(LeagueQueueCollection const&) = delete; + LeagueQueueCollection(LeagueQueueCollection&&) = delete; + LeagueQueueCollection& operator=(LeagueQueueCollection const&) = delete; + LeagueQueueCollection& operator=(LeagueQueueCollection&&) = delete; + + ~LeagueQueueCollection() { + // destroy only the initialized queues that we own + for(int iteam = 0; iteam < m_size - 1; ++iteam) { + m_queues[iteam].initialized.~team_queue_type(); + m_queues[iteam].uninitialized = 0; + } + } + + KOKKOS_INLINE_FUNCTION + explicit LeagueQueueCollection( + team_queue_type* arg_rank_zero_queue + ) : m_rank_zero_queue(arg_rank_zero_queue), + m_size(1) + { } + + void initialize_team_queues( + int arg_count, memory_pool const& arg_memory_pool + ) noexcept + { + arg_count = std::min((int)max_num_queues, arg_count); + //assert(arg_count <= max_num_queues); + if(arg_count > m_size) { + for(int i = m_size; i < arg_count; ++i) { + new(&m_queues[i-1].initialized) team_queue_type(i, this, arg_memory_pool); + } + m_size = arg_count; + } + } + + KOKKOS_INLINE_FUNCTION + constexpr int size() const noexcept { return m_size; } + + KOKKOS_INLINE_FUNCTION + constexpr bool initialized() const noexcept { return m_size != int(KOKKOS_INVALID_INDEX); } + + KOKKOS_INLINE_FUNCTION + team_queue_type& get_team_queue(int iteam) { + iteam %= max_num_queues; + #if !defined(__HCC_ACCELERATOR__) && !defined(__CUDA_ARCH__) + assert(initialized()); + assert(iteam < m_size); + assert(iteam >= 0); + #endif + if(iteam == 0) return *m_rank_zero_queue; + else return m_queues[iteam-1].initialized; + } + +}; + + +} /* namespace Impl */ +} /* namespace Kokkos */ + + + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +#include + +#endif /* #if defined( KOKKOS_ENABLE_TASKDAG ) */ +#endif /* #ifndef KOKKOS_IMPL_TASKQUEUEMULTIPLE_HPP */ + diff --git a/lib/kokkos/core/src/impl/Kokkos_TaskQueueMultiple_impl.hpp b/lib/kokkos/core/src/impl/Kokkos_TaskQueueMultiple_impl.hpp new file mode 100644 index 0000000000000000000000000000000000000000..81bcc968315ca00e22a1e41f857d3160621ba168 --- /dev/null +++ b/lib/kokkos/core/src/impl/Kokkos_TaskQueueMultiple_impl.hpp @@ -0,0 +1,72 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#ifndef KOKKOS_IMPL_TASKQUEUEMULTIPLE_IMPL_HPP +#define KOKKOS_IMPL_TASKQUEUEMULTIPLE_IMPL_HPP + +#include +#if defined( KOKKOS_ENABLE_TASKDAG ) + +#include + +#define KOKKOS_IMPL_DEBUG_TASKDAG_SCHEDULING_MULTIPLE 0 + +namespace Kokkos { +namespace Impl { + +template +void TaskQueueMultiple::Destroy::destroy_shared_allocation() { +// KOKKOS WORKAROUND for CUDA 10.1 with GCC 7.3.0 +#if(KOKKOS_COMPILER_CUDA_VERSION==101) && defined(KOKKOS_COMPILER_NVCC) && (KOKKOS_COMPILER_GNU>=730) + (*m_queue).get_team_queue(0).~TaskQueueMultiple(); +#else + m_queue->get_team_queue(0).~TaskQueueMultiple(); +#endif +} + +} /* namespace Impl */ +} /* namespace Kokkos */ + +#endif /* #if defined( KOKKOS_ENABLE_TASKDAG ) */ +#endif /* #ifndef KOKKOS_IMPL_TASKQUEUEMULTIPLE_IMPL_HPP */ + diff --git a/lib/kokkos/core/src/impl/Kokkos_TaskQueue_impl.hpp b/lib/kokkos/core/src/impl/Kokkos_TaskQueue_impl.hpp index 5bcf672ff638ded5179528bc7473e5ab96ecd636..b5f8db0085874a0b3de033e0379fa7cea02420f5 100644 --- a/lib/kokkos/core/src/impl/Kokkos_TaskQueue_impl.hpp +++ b/lib/kokkos/core/src/impl/Kokkos_TaskQueue_impl.hpp @@ -41,6 +41,8 @@ //@HEADER */ +#ifndef KOKKOS_IMPL_TASKQUEUE_IMPL_HPP +#define KOKKOS_IMPL_TASKQUEUE_IMPL_HPP #include #if defined( KOKKOS_ENABLE_TASKDAG ) @@ -51,22 +53,22 @@ namespace Impl { //---------------------------------------------------------------------------- -template< typename ExecSpace > -void TaskQueue< ExecSpace >::Destroy::destroy_shared_allocation() +template< typename ExecSpace, typename MemorySpace > +void TaskQueue< ExecSpace, MemorySpace >::Destroy::destroy_shared_allocation() { m_queue->~TaskQueue(); } //---------------------------------------------------------------------------- -template< typename ExecSpace > -TaskQueue< ExecSpace >::TaskQueue - ( typename TaskQueue< ExecSpace >::memory_pool const & arg_memory_pool ) +template< typename ExecSpace, typename MemorySpace> +TaskQueue< ExecSpace, MemorySpace>::TaskQueue + ( typename TaskQueue< ExecSpace, MemorySpace>::memory_pool const & arg_memory_pool ) : m_memory( arg_memory_pool ) , m_ready() - , m_accum_alloc(0) - , m_count_alloc(0) - , m_max_alloc(0) + //, m_accum_alloc(0) + //, m_count_alloc(0) + //, m_max_alloc(0) , m_ready_count(0) { for ( int i = 0 ; i < NumQueue ; ++i ) { @@ -77,8 +79,8 @@ TaskQueue< ExecSpace >::TaskQueue //---------------------------------------------------------------------------- -template< typename ExecSpace > -TaskQueue< ExecSpace >::~TaskQueue() +template< typename ExecSpace, typename MemorySpace> +TaskQueue< ExecSpace, MemorySpace>::~TaskQueue() { // Verify that queues are empty and ready count is zero @@ -97,10 +99,10 @@ TaskQueue< ExecSpace >::~TaskQueue() //---------------------------------------------------------------------------- -template< typename ExecSpace > +template< typename ExecSpace, typename MemorySpace> KOKKOS_FUNCTION -void TaskQueue< ExecSpace >::decrement - ( TaskQueue< ExecSpace >::task_root_type * task ) +void TaskQueue< ExecSpace, MemorySpace>::decrement + ( TaskQueue< ExecSpace, MemorySpace>::task_root_type * task ) { task_root_type volatile & t = *task ; @@ -121,8 +123,13 @@ void TaskQueue< ExecSpace >::decrement ( t.m_next == (task_root_type *) task_root_type::LockTag ) ) { // Reference count is zero and task is complete, deallocate. - TaskQueue< ExecSpace > * const queue = - static_cast< TaskQueue< ExecSpace > * >( t.m_queue ); + //TaskQueue< ExecSpace, MemorySpace> * const queue = + // static_cast( t.m_scheduler )->m_queue; + auto* const volatile queue = static_cast(t.m_queue); + + // TODO @tasking @minor DSH this should call the destructor for a non-trivially destructible type (possibly just ignore this in the old version, though?) + // (Can't just do this; it needs to be queued since it's device code + // if(task->m_destroy) task->m_destroy(task); queue->deallocate( task , t.m_alloc_size ); } @@ -133,32 +140,32 @@ void TaskQueue< ExecSpace >::decrement //---------------------------------------------------------------------------- -template< typename ExecSpace > +template< typename ExecSpace, typename MemorySpace> KOKKOS_FUNCTION -size_t TaskQueue< ExecSpace >::allocate_block_size( size_t n ) +size_t TaskQueue< ExecSpace, MemorySpace>::allocate_block_size( size_t n ) { return m_memory.allocate_block_size( n ); } -template< typename ExecSpace > +template< typename ExecSpace, typename MemorySpace> KOKKOS_FUNCTION -void * TaskQueue< ExecSpace >::allocate( size_t n ) +void * TaskQueue< ExecSpace, MemorySpace>::allocate( size_t n ) { void * const p = m_memory.allocate(n); if ( p ) { - Kokkos::atomic_increment( & m_accum_alloc ); + //Kokkos::atomic_increment( & m_accum_alloc ); Kokkos::atomic_increment( & m_count_alloc ); - if ( m_max_alloc < m_count_alloc ) m_max_alloc = m_count_alloc ; + //if ( m_max_alloc < m_count_alloc ) m_max_alloc = m_count_alloc ; } return p ; } -template< typename ExecSpace > +template< typename ExecSpace, typename MemorySpace> KOKKOS_FUNCTION -void TaskQueue< ExecSpace >::deallocate( void * p , size_t n ) +void TaskQueue< ExecSpace, MemorySpace>::deallocate( void * p , size_t n ) { m_memory.deallocate( p , n ); Kokkos::atomic_decrement( & m_count_alloc ); @@ -166,11 +173,11 @@ void TaskQueue< ExecSpace >::deallocate( void * p , size_t n ) //---------------------------------------------------------------------------- -template< typename ExecSpace > +template< typename ExecSpace, typename MemorySpace> KOKKOS_FUNCTION -bool TaskQueue< ExecSpace >::push_task - ( TaskQueue< ExecSpace >::task_root_type * volatile * const queue - , TaskQueue< ExecSpace >::task_root_type * const task +bool TaskQueue< ExecSpace, MemorySpace>::push_task + ( TaskQueue< ExecSpace, MemorySpace>::task_root_type * volatile * const queue + , TaskQueue< ExecSpace, MemorySpace>::task_root_type * const task ) { // Push task into a concurrently pushed and popped queue. @@ -200,20 +207,29 @@ bool TaskQueue< ExecSpace >::push_task Kokkos::abort("TaskQueue::push_task ERROR: already a member of another queue" ); } - task_root_type * y = *queue ; + // store the head of the queue + task_root_type * old_head = *queue ; - while ( lock != y ) { + while ( old_head != lock ) { - next = y ; + // set task->next to the head of the queue + next = old_head; // Do not proceed until 'next' has been stored. Kokkos::memory_fence(); - task_root_type * const x = y ; + // store the old head + task_root_type * const old_head_tmp = old_head; - y = Kokkos::atomic_compare_exchange(queue,y,task); + // attempt to swap task with the old head of the queue + // as if this were done atomically: + // if(*queue == old_head) { + // *queue = task; + // } + // old_head = *queue; + old_head = Kokkos::atomic_compare_exchange(queue, old_head, task); - if ( x == y ) return true ; + if(old_head_tmp == old_head) return true; } // Failed, replace 'task->m_next' value since 'task' remains @@ -229,11 +245,11 @@ bool TaskQueue< ExecSpace >::push_task //---------------------------------------------------------------------------- -template< typename ExecSpace > +template< typename ExecSpace, typename MemorySpace> KOKKOS_FUNCTION -typename TaskQueue< ExecSpace >::task_root_type * -TaskQueue< ExecSpace >::pop_ready_task - ( TaskQueue< ExecSpace >::task_root_type * volatile * const queue ) +typename TaskQueue< ExecSpace, MemorySpace>::task_root_type * +TaskQueue< ExecSpace, MemorySpace>::pop_ready_task + ( TaskQueue< ExecSpace, MemorySpace>::task_root_type * volatile * const queue ) { // Pop task from a concurrently pushed and popped ready task queue. // The queue is a linked list where 'task->m_next' form the links. @@ -280,6 +296,10 @@ TaskQueue< ExecSpace >::pop_ready_task task_root_type * volatile & next = task->m_next ; + // This algorithm is not lockfree because a adversarial scheduler could + // context switch this thread at this point and the rest of the threads + // calling this method would never make forward progress + *queue = next ; next = lock ; Kokkos::memory_fence(); @@ -304,10 +324,10 @@ TaskQueue< ExecSpace >::pop_ready_task //---------------------------------------------------------------------------- -template< typename ExecSpace > +template< typename ExecSpace, typename MemorySpace> KOKKOS_FUNCTION -void TaskQueue< ExecSpace >::schedule_runnable - ( TaskQueue< ExecSpace >::task_root_type * const task ) +void TaskQueue< ExecSpace, MemorySpace>::schedule_runnable + ( TaskQueue< ExecSpace, MemorySpace>::task_root_type * const task ) { // Schedule a runnable task upon construction / spawn // and upon completion of other tasks that 'task' is waiting on. @@ -389,6 +409,8 @@ void TaskQueue< ExecSpace >::schedule_runnable Kokkos::memory_fence(); + // If we don't have a dependency, or if pushing onto the wait queue of that dependency + // failed (since the only time that queue should be locked is when the task is transitioning to complete??!?) const bool is_ready = ( 0 == dep ) || ( ! push_task( & dep->m_wait , task ) ); @@ -431,10 +453,10 @@ void TaskQueue< ExecSpace >::schedule_runnable // from a queue and processed it as appropriate. } -template< typename ExecSpace > +template< typename ExecSpace, typename MemorySpace> KOKKOS_FUNCTION -void TaskQueue< ExecSpace >::schedule_aggregate - ( TaskQueue< ExecSpace >::task_root_type * const task ) +void TaskQueue< ExecSpace, MemorySpace>::schedule_aggregate + ( TaskQueue< ExecSpace, MemorySpace>::task_root_type * const task ) { // Schedule an aggregate task upon construction // and upon completion of other tasks that 'task' is waiting on. @@ -556,9 +578,9 @@ void TaskQueue< ExecSpace >::schedule_aggregate //---------------------------------------------------------------------------- -template< typename ExecSpace > +template< typename ExecSpace, typename MemorySpace> KOKKOS_FUNCTION -void TaskQueue< ExecSpace >::reschedule( task_root_type * task ) +void TaskQueue< ExecSpace, MemorySpace>::reschedule( task_root_type * task ) { // Precondition: // task is in Executing state @@ -578,10 +600,10 @@ void TaskQueue< ExecSpace >::reschedule( task_root_type * task ) //---------------------------------------------------------------------------- -template< typename ExecSpace > +template< typename ExecSpace, typename MemorySpace> KOKKOS_FUNCTION -void TaskQueue< ExecSpace >::complete - ( TaskQueue< ExecSpace >::task_root_type * task ) +void TaskQueue< ExecSpace, MemorySpace>::complete + ( TaskQueue< ExecSpace, MemorySpace>::task_root_type * task ) { // Complete a runnable task that has finished executing // or a when_all task when all of its dependeneces are complete. @@ -679,4 +701,5 @@ void TaskQueue< ExecSpace >::complete } /* namespace Kokkos */ #endif /* #if defined( KOKKOS_ENABLE_TASKDAG ) */ +#endif /* #ifndef KOKKOS_IMPL_TASKQUEUE_IMPL_HPP */ diff --git a/lib/kokkos/core/src/impl/Kokkos_TaskResult.hpp b/lib/kokkos/core/src/impl/Kokkos_TaskResult.hpp new file mode 100644 index 0000000000000000000000000000000000000000..d45ebff00b07d390d16292b87fa62f559771e11b --- /dev/null +++ b/lib/kokkos/core/src/impl/Kokkos_TaskResult.hpp @@ -0,0 +1,151 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +// Experimental unified task-data parallel manycore LDRD + +#ifndef KOKKOS_IMPL_TASKRESULT_HPP +#define KOKKOS_IMPL_TASKRESULT_HPP + +#include +#if defined( KOKKOS_ENABLE_TASKDAG ) + +#include +#include + +#include +#include + +#include +#include +#include + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +namespace Kokkos { +namespace Impl { + +template< typename ResultType > +struct TaskResult { + + enum : int32_t { size = sizeof(ResultType) }; + + using reference_type = ResultType & ; + + template + KOKKOS_INLINE_FUNCTION static + ResultType * ptr( PoolAllocatedObjectBase* task ) + { + return reinterpret_cast< ResultType * > + ( reinterpret_cast< char * >(task) + task->get_allocation_size() - sizeof(ResultType) ); + } + + KOKKOS_INLINE_FUNCTION static + ResultType * ptr( TaskBase* task ) + { + return reinterpret_cast< ResultType * > + ( reinterpret_cast< char * >(task) + task->m_alloc_size - sizeof(ResultType) ); + } + + KOKKOS_INLINE_FUNCTION static + reference_type get( TaskBase* task ) + { return *ptr( task ); } + + template + KOKKOS_INLINE_FUNCTION static + reference_type get( TaskNode* task ) + { return *ptr( task ); } + + KOKKOS_INLINE_FUNCTION static + void destroy( TaskBase* task ) + { get(task).~ResultType(); } + + + //template + //KOKKOS_INLINE_FUNCTION static + //void destroy( TaskNode* task ) + //{ get(task).~ResultType(); } +}; + +template<> +struct TaskResult< void > { + + enum : int32_t { size = 0 }; + + using reference_type = void ; + + template + KOKKOS_INLINE_FUNCTION static + void* ptr( TaskNode* task ) + { return nullptr; } + + KOKKOS_INLINE_FUNCTION static + void * ptr( TaskBase* ) { return (void*) nullptr ; } + + template + KOKKOS_INLINE_FUNCTION static + reference_type get( TaskNode* task ) + { /* Should never be called */ } + + KOKKOS_INLINE_FUNCTION static + reference_type get( TaskBase* ) {} + + KOKKOS_INLINE_FUNCTION static + void destroy( TaskBase* task ) + { } + + //template + //KOKKOS_INLINE_FUNCTION static + //void destroy( TaskNode* task ) + //{ } +}; + +} /* namespace Impl */ +} /* namespace Kokkos */ + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +#endif /* #if defined( KOKKOS_ENABLE_TASKDAG ) */ +#endif /* #ifndef KOKKOS_IMPL_TASKRESULT_HPP */ + diff --git a/lib/kokkos/core/src/impl/Kokkos_TaskTeamMember.hpp b/lib/kokkos/core/src/impl/Kokkos_TaskTeamMember.hpp new file mode 100644 index 0000000000000000000000000000000000000000..4bf3f4fa94d366541af3cbeab399249116c62562 --- /dev/null +++ b/lib/kokkos/core/src/impl/Kokkos_TaskTeamMember.hpp @@ -0,0 +1,135 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#ifndef KOKKOS_TASKTEAMMEMBER_HPP +#define KOKKOS_TASKTEAMMEMBER_HPP + +//---------------------------------------------------------------------------- + +#include +#if defined( KOKKOS_ENABLE_TASKDAG ) + +#include +#include +//---------------------------------------------------------------------------- + +#include +#include + +#include +#include +#include +#include +#include + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +namespace Kokkos { +namespace Impl { + +template +class TaskTeamMemberAdapter : public TeamMember { +private: + + Scheduler m_scheduler; + +public: + + //---------------------------------------- + + // Forward everything but the Scheduler to the constructor of the TeamMember + // type that we're adapting + template + KOKKOS_INLINE_FUNCTION + explicit TaskTeamMemberAdapter( + typename std::enable_if< + std::is_constructible::value, + Scheduler + >::type arg_scheduler, + Args&&... args + ) // TODO @tasking @minor DSH noexcept specification + : TeamMember(std::forward(args)...), + m_scheduler(std::move(arg_scheduler).get_team_scheduler(this->league_rank())) + { } + + // (rule of 6 constructors) + + KOKKOS_INLINE_FUNCTION + TaskTeamMemberAdapter() = default; + + KOKKOS_INLINE_FUNCTION + TaskTeamMemberAdapter(TaskTeamMemberAdapter const&) = default; + + KOKKOS_INLINE_FUNCTION + TaskTeamMemberAdapter(TaskTeamMemberAdapter&&) = default; + + KOKKOS_INLINE_FUNCTION + TaskTeamMemberAdapter& operator=(TaskTeamMemberAdapter const&) = default; + + KOKKOS_INLINE_FUNCTION + TaskTeamMemberAdapter& operator=(TaskTeamMemberAdapter&&) = default; + + KOKKOS_INLINE_FUNCTION ~TaskTeamMemberAdapter() = default; + + //---------------------------------------- + + KOKKOS_INLINE_FUNCTION + Scheduler const& scheduler() const noexcept { return m_scheduler; } + + KOKKOS_INLINE_FUNCTION + Scheduler& scheduler() noexcept { return m_scheduler; } + + //---------------------------------------- + +}; + +} // end namespace Impl +} // namespace Kokkos + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +#endif /* #if defined( KOKKOS_ENABLE_TASKDAG ) */ +#endif /* #ifndef KOKKOS_TASKTEAMMEMBER_HPP */ + diff --git a/lib/kokkos/core/src/impl/Kokkos_Traits.hpp b/lib/kokkos/core/src/impl/Kokkos_Traits.hpp index 475a696719a962d571899077ef49dcdef8001809..a5af82838ff2770b8faefa15cb335e4c5649dc8d 100644 --- a/lib/kokkos/core/src/impl/Kokkos_Traits.hpp +++ b/lib/kokkos/core/src/impl/Kokkos_Traits.hpp @@ -483,6 +483,54 @@ struct is_integral_constant< integral_constant > : public true_ enum { integral_value = v }; }; +//---------------------------------------------------------------------------- + +template +class TypeList; + +//---------------------------------------------------------------------------- + +template +struct ReverseTypeList; + +template +struct ReverseTypeList> { + template + struct impl { + using type = typename ReverseTypeList>::template impl::type; + }; + using type = typename impl<>::type; +}; + +template <> +struct ReverseTypeList> { + template + struct impl { + using type = TypeList; + }; + using type = TypeList<>; +}; + +//---------------------------------------------------------------------------- + +template +struct make_all_extents_into_pointers +{ + using type = T; +}; + +template +struct make_all_extents_into_pointers +{ + using type = typename make_all_extents_into_pointers::type*; +}; + +template +struct make_all_extents_into_pointers +{ + using type = typename make_all_extents_into_pointers::type*; +}; + } // namespace Impl } // namespace Kokkos diff --git a/lib/kokkos/core/src/impl/Kokkos_VLAEmulation.hpp b/lib/kokkos/core/src/impl/Kokkos_VLAEmulation.hpp new file mode 100644 index 0000000000000000000000000000000000000000..48e1851e60f382d93e6e69424b68b7e754350cd7 --- /dev/null +++ b/lib/kokkos/core/src/impl/Kokkos_VLAEmulation.hpp @@ -0,0 +1,295 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#ifndef KOKKOS_IMPL_VLAEMULATION_HPP +#define KOKKOS_IMPL_VLAEMULATION_HPP + +#include +#if defined( KOKKOS_ENABLE_TASKDAG ) + + +#include + +#include // KOKKOS_EXPECTS + +#include // std::is_abstract<>, ... + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +namespace Kokkos { +namespace Impl { + +template < + class Derived, + class VLAValueType, + class EntryCountType = int32_t +> +struct ObjectWithVLAEmulation; + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +/** @brief Attorney to enable private CRTP inheritance from ObjectWithVLAEmulation + */ +struct VLAEmulationAccess { +private: + + template + friend struct ObjectWithVLAEmulation; + + template + KOKKOS_FORCEINLINE_FUNCTION + static constexpr Derived* + _cast_to_derived(ObjectWithVLAEmulation* base) noexcept + { + return static_cast(base); + } + + template + KOKKOS_FORCEINLINE_FUNCTION + static constexpr Derived const* + _cast_to_derived(ObjectWithVLAEmulation const* base) noexcept + { + return static_cast(base); + } + +}; + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +/** \brief A CRTP base class for a type that includes a variable-length array by allocation + * + * The storage for the derived type must be allocated manually and the objects + * (both derived type and VLA objects) must be constructed with placement new. + * Obviously, this can't be done for objects on the stack. + * + * Note: Though most uses of this currently delete the copy and move constructor + * in the `Derived` type, this type is intended to have value semantics. + * + * \todo @documentation elaborate on implications of value semantics for this class template + * + */ +template < + class Derived, + class VLAValueType, + class EntryCountType /* = int32_t */ +> +struct ObjectWithVLAEmulation { +public: + + using object_type = Derived; + using vla_value_type = VLAValueType; + using vla_entry_count_type = EntryCountType; + + using iterator = VLAValueType*; + using const_iterator = typename std::add_const::type*; + + + // TODO @tasking @minor DSH require that Derived be marked final? (note that std::is_final is C++14) + // TODO @tasking @minor DSH delete non-placement operator new for Derived type? + +private: + + vla_entry_count_type m_num_entries; + + // CRTP boilerplate + + KOKKOS_FORCEINLINE_FUNCTION + /* KOKKOS_CONSTEXPR_14 */ + Derived* _this() noexcept { return VLAEmulationAccess::_cast_to_derived(this); } + + KOKKOS_FORCEINLINE_FUNCTION + /* KOKKOS_CONSTEXPR_14 */ + Derived const* _this() const noexcept { return VLAEmulationAccess::_cast_to_derived(this); } + + // Note: can't be constexpr because of reinterpret_cast + KOKKOS_FORCEINLINE_FUNCTION + /* KOKKOS_CONSTEXPR_14 */ + vla_value_type* _vla_pointer() noexcept { + // The data starts right after the aligned storage of Derived + return reinterpret_cast(_this() + 1); + } + + // Note: can't be constexpr because of reinterpret_cast + KOKKOS_FORCEINLINE_FUNCTION + /* KOKKOS_CONSTEXPR_14 */ + vla_value_type const* _vla_pointer() const noexcept { + // The data starts right after the aligned storage of Derived + return reinterpret_cast(_this() + 1); + } + +public: + + KOKKOS_INLINE_FUNCTION + static /* KOKKOS_CONSTEXPR_14 */ size_t + required_allocation_size(vla_entry_count_type num_vla_entries) { + KOKKOS_EXPECTS(num_vla_entries >= 0); + return sizeof(Derived) + num_vla_entries * sizeof(VLAValueType); + } + + //---------------------------------------------------------------------------- + // {{{2 + + // TODO @tasking @optimization DSH specialization for trivially constructible VLAValueType? + // TODO @tasking @minor DSH SFINAE-out this constructor for non-default contructible vla_value_types + KOKKOS_INLINE_FUNCTION + explicit + ObjectWithVLAEmulation(vla_entry_count_type num_entries) + noexcept(noexcept(vla_value_type())) + : m_num_entries(num_entries) + { + // Note: We can't do this at class scope because it unnecessarily requires + // object_type to be a complete type + static_assert( + alignof(object_type) >= alignof(vla_value_type), + "Can't append emulated variable length array of type with greater alignment than" + " the type to which the VLA is being appended" + ); + + // Note: We can't do this at class scope because it unnecessarily requires + // vla_value_type to be a complete type + static_assert( + not std::is_abstract::value, + "Can't use abstract type with VLA emulation" + ); + + KOKKOS_EXPECTS(num_entries >= 0); + for(vla_entry_count_type i = 0; i < m_num_entries; ++i) { + new (_vla_pointer() + i) vla_value_type(); + } + } + + KOKKOS_INLINE_FUNCTION + ~ObjectWithVLAEmulation() + noexcept(noexcept(std::declval().~vla_value_type())) + { + for(auto&& value : *this) { value.~vla_value_type(); } + } + + // TODO @tasking @new_feature DSH constrained analogs for move and copy ctors and assignment ops + // TODO @tasking @new_feature DSH forwarding in_place constructor + // TODO @tasking @new_feature DSH initializer_list constructor? + + // end Constructors, destructor, and assignment }}}2 + //---------------------------------------------------------------------------- + + + KOKKOS_INLINE_FUNCTION + constexpr EntryCountType n_vla_entries() const noexcept { return m_num_entries; } + + + //---------------------------------------------------------------------------- + // {{{2 + + KOKKOS_INLINE_FUNCTION + object_type& object() & { return static_cast(*this); } + + KOKKOS_INLINE_FUNCTION + object_type const& object() const & { return static_cast(*this); } + + KOKKOS_INLINE_FUNCTION + object_type&& object() && { return static_cast(*this); } + + + KOKKOS_INLINE_FUNCTION + vla_value_type& vla_value_at(vla_entry_count_type n) & + { + KOKKOS_EXPECTS(n < n_vla_entries()); + return _vla_pointer()[n]; + } + + KOKKOS_INLINE_FUNCTION + vla_value_type const& vla_value_at(vla_entry_count_type n) const & + { + KOKKOS_EXPECTS(n < n_vla_entries()); + return _vla_pointer()[n]; + } + + KOKKOS_INLINE_FUNCTION + vla_value_type& vla_value_at(vla_entry_count_type n) && + { + KOKKOS_EXPECTS(n < n_vla_entries()); + return _vla_pointer()[n]; + } + + // end Accessing the object and the VLA values }}}2 + //---------------------------------------------------------------------------- + + + //---------------------------------------------------------------------------- + // {{{2 + + KOKKOS_INLINE_FUNCTION + iterator begin() noexcept { return _vla_pointer(); } + + KOKKOS_INLINE_FUNCTION + const_iterator begin() const noexcept { return _vla_pointer(); } + + KOKKOS_INLINE_FUNCTION + const_iterator cbegin() noexcept { return _vla_pointer(); } + + KOKKOS_INLINE_FUNCTION + iterator end() noexcept { return _vla_pointer() + m_num_entries; } + + KOKKOS_INLINE_FUNCTION + const_iterator end() const noexcept { return _vla_pointer() + m_num_entries; } + + KOKKOS_INLINE_FUNCTION + const_iterator cend() noexcept { return _vla_pointer() + m_num_entries; } + + // end Iterators }}}2 + //---------------------------------------------------------------------------- + +}; + +} /* namespace Impl */ +} /* namespace Kokkos */ + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +#endif /* #if defined( KOKKOS_ENABLE_TASKDAG ) */ +#endif /* #ifndef KOKKOS_IMPL_VLAEMULATION_HPP */ + diff --git a/lib/kokkos/core/src/impl/Kokkos_ViewArray.hpp b/lib/kokkos/core/src/impl/Kokkos_ViewArray.hpp index e1539d10b06335b20bf35a26e54228d380af1585..07774da27915f94664268f76471a728890888ca7 100644 --- a/lib/kokkos/core/src/impl/Kokkos_ViewArray.hpp +++ b/lib/kokkos/core/src/impl/Kokkos_ViewArray.hpp @@ -367,6 +367,8 @@ public: // Can only convert to View::array_type + enum { is_assignable_data_type = std::is_same< typename DstTraits::data_type , typename SrcTraits::scalar_array_type >::value && + (DstTraits::rank==SrcTraits::rank+1)}; enum { is_assignable = std::is_same< typename DstTraits::data_type , typename SrcTraits::scalar_array_type >::value && std::is_same< typename DstTraits::array_layout , typename SrcTraits::array_layout >::value }; diff --git a/lib/kokkos/core/src/impl/Kokkos_ViewMapping.hpp b/lib/kokkos/core/src/impl/Kokkos_ViewMapping.hpp index 773f3362815f3e681315d598435291584e80bb98..b2d8dea20acc398f9e480116e1069e62e26d7d78 100644 --- a/lib/kokkos/core/src/impl/Kokkos_ViewMapping.hpp +++ b/lib/kokkos/core/src/impl/Kokkos_ViewMapping.hpp @@ -50,6 +50,7 @@ #include #include #include +#include #include #include #include @@ -275,7 +276,7 @@ struct ALL_t { constexpr const ALL_t & operator()() const { return *this ; } KOKKOS_INLINE_FUNCTION - constexpr bool operator == ( const ALL_t & right) const { return true;} + constexpr bool operator == ( const ALL_t & ) const { return true;} }; }} // namespace Kokkos::Impl @@ -1548,7 +1549,7 @@ struct ViewOffset< Dimension , Kokkos::LayoutRight template< class DimRHS > KOKKOS_INLINE_FUNCTION constexpr ViewOffset - ( const ViewOffset< DimRHS , Kokkos::LayoutRight , void > & rhs + ( const ViewOffset< DimRHS , Kokkos::LayoutRight , void > & , const SubviewExtents< DimRHS::rank , dimension_type::rank > & sub ) : m_dim( sub.range_extent(0) , 0, 0, 0, 0, 0, 0, 0 ) @@ -2319,7 +2320,7 @@ struct ViewDataHandle< Traits , && std::is_same< typename Traits::specialize , void >::value && - Traits::memory_traits::Atomic + Traits::memory_traits::is_atomic )>::type > { typedef typename Traits::value_type value_type ; @@ -2348,16 +2349,16 @@ struct ViewDataHandle< Traits , typename std::enable_if<( std::is_same< typename Traits::specialize , void >::value && - (!Traits::memory_traits::Aligned) + (!Traits::memory_traits::is_aligned) && - Traits::memory_traits::Restrict + Traits::memory_traits::is_restrict #ifdef KOKKOS_ENABLE_CUDA && (!( std::is_same< typename Traits::memory_space,Kokkos::CudaSpace>::value || std::is_same< typename Traits::memory_space,Kokkos::CudaUVMSpace>::value )) #endif && - (!Traits::memory_traits::Atomic) + (!Traits::memory_traits::is_atomic) )>::type > { typedef typename Traits::value_type value_type ; @@ -2366,17 +2367,17 @@ struct ViewDataHandle< Traits , typedef Kokkos::Impl::SharedAllocationTracker track_type ; KOKKOS_INLINE_FUNCTION - static handle_type assign( value_type * arg_data_ptr + static value_type* assign( value_type * arg_data_ptr , track_type const & /*arg_tracker*/ ) { - return handle_type( arg_data_ptr ); + return (value_type*)( arg_data_ptr ); } KOKKOS_INLINE_FUNCTION - static handle_type assign( handle_type const arg_data_ptr + static value_type* assign( handle_type const arg_data_ptr , size_t offset ) { - return handle_type( arg_data_ptr + offset ); + return (value_type*)( arg_data_ptr + offset ); } }; @@ -2385,16 +2386,16 @@ struct ViewDataHandle< Traits , typename std::enable_if<( std::is_same< typename Traits::specialize , void >::value && - Traits::memory_traits::Aligned + Traits::memory_traits::is_aligned && - (!Traits::memory_traits::Restrict) + (!Traits::memory_traits::is_restrict) #ifdef KOKKOS_ENABLE_CUDA && (!( std::is_same< typename Traits::memory_space,Kokkos::CudaSpace>::value || std::is_same< typename Traits::memory_space,Kokkos::CudaUVMSpace>::value )) #endif && - (!Traits::memory_traits::Atomic) + (!Traits::memory_traits::is_atomic) )>::type > { typedef typename Traits::value_type value_type ; @@ -2428,16 +2429,16 @@ struct ViewDataHandle< Traits , typename std::enable_if<( std::is_same< typename Traits::specialize , void >::value && - Traits::memory_traits::Aligned + Traits::memory_traits::is_aligned && - Traits::memory_traits::Restrict + Traits::memory_traits::is_restrict #ifdef KOKKOS_ENABLE_CUDA && (!( std::is_same< typename Traits::memory_space,Kokkos::CudaSpace>::value || std::is_same< typename Traits::memory_space,Kokkos::CudaUVMSpace>::value )) #endif && - (!Traits::memory_traits::Atomic) + (!Traits::memory_traits::is_atomic) )>::type > { typedef typename Traits::value_type value_type ; @@ -2446,23 +2447,23 @@ struct ViewDataHandle< Traits , typedef Kokkos::Impl::SharedAllocationTracker track_type ; KOKKOS_INLINE_FUNCTION - static handle_type assign( value_type * arg_data_ptr + static value_type* assign( value_type * arg_data_ptr , track_type const & /*arg_tracker*/ ) { if ( reinterpret_cast(arg_data_ptr) % Impl::MEMORY_ALIGNMENT ) { Kokkos::abort("Assigning NonAligned View or Pointer to Kokkos::View with Aligned attribute"); } - return handle_type( arg_data_ptr ); + return (value_type*)( arg_data_ptr ); } KOKKOS_INLINE_FUNCTION - static handle_type assign( handle_type const arg_data_ptr + static value_type* assign( handle_type const arg_data_ptr , size_t offset ) { if ( reinterpret_cast(arg_data_ptr+offset) % Impl::MEMORY_ALIGNMENT ) { Kokkos::abort("Assigning NonAligned View or Pointer to Kokkos::View with Aligned attribute"); } - return handle_type( arg_data_ptr + offset ); + return (value_type*)( arg_data_ptr + offset ); } }; }} // namespace Kokkos::Impl @@ -2955,7 +2956,8 @@ private: }; public: - + enum { is_assignable_data_type = is_assignable_value_type && + is_assignable_dimension }; enum { is_assignable = is_assignable_space && is_assignable_value_type && is_assignable_dimension && @@ -3052,7 +3054,8 @@ private: , typename SrcTraits::dimension >::value }; public: - + enum { is_assignable_data_type = is_assignable_value_type && + is_assignable_dimension }; enum { is_assignable = is_assignable_space && is_assignable_value_type && is_assignable_dimension }; @@ -3062,7 +3065,7 @@ public: typedef ViewMapping< SrcTraits , void > SrcType ; KOKKOS_INLINE_FUNCTION - static bool assignable_layout_check(DstType & dst, const SrcType & src) //Runtime check + static bool assignable_layout_check(DstType &, const SrcType & src) //Runtime check { size_t strides[9]; bool assignable = true; @@ -3134,6 +3137,73 @@ public: // Subview mapping. // Deduce destination view type from source view traits and subview arguments +template +struct SubViewDataTypeImpl; + +/* base case */ +template +struct SubViewDataTypeImpl< + void, + ValueType, + Experimental::Extents<> +> +{ using type = ValueType; }; + +/* for integral args, subview doesn't have that dimension */ +template +struct SubViewDataTypeImpl< + typename std::enable_if::type>::value>::type, + ValueType, + Experimental::Extents, + Integral, Args... +> : SubViewDataTypeImpl< + void, ValueType, + Experimental::Extents, + Args... + > +{ }; + + +/* for ALL slice, subview has the same dimension */ +template +struct SubViewDataTypeImpl< + void, + ValueType, + Experimental::Extents, + ALL_t, Args... +> : SubViewDataTypeImpl< + void, typename ApplyExtent::type, + Experimental::Extents, + Args... + > +{ }; + + +/* for pair-style slice, subview has dynamic dimension, since pair doesn't give static sizes */ +/* Since we don't allow interleaving of dynamic and static extents, make all of the dimensions to the left dynamic */ +template +struct SubViewDataTypeImpl< + typename std::enable_if::value>::type, + ValueType, + Experimental::Extents, + PairLike, Args... +> : SubViewDataTypeImpl< + void, typename make_all_extents_into_pointers::type*, + Experimental::Extents, + Args... + > +{ }; + + +template +struct SubViewDataType + : SubViewDataTypeImpl< + void, ValueType, Exts, Args... + > +{ }; + +//---------------------------------------------------------------------------- + template< class SrcTraits , class ... Args > struct ViewMapping < typename std::enable_if<( @@ -3201,17 +3271,25 @@ private: typedef typename SrcTraits::value_type value_type ; - typedef typename std::conditional< rank == 0 , value_type , - typename std::conditional< rank == 1 , value_type * , - typename std::conditional< rank == 2 , value_type ** , - typename std::conditional< rank == 3 , value_type *** , - typename std::conditional< rank == 4 , value_type **** , - typename std::conditional< rank == 5 , value_type ***** , - typename std::conditional< rank == 6 , value_type ****** , - typename std::conditional< rank == 7 , value_type ******* , - value_type ******** - >::type >::type >::type >::type >::type >::type >::type >::type - data_type ; + using data_type = + typename SubViewDataType< + value_type, + typename Kokkos::Impl::ParseViewExtents< + typename SrcTraits::data_type + >::type, + Args... + >::type; + //typedef typename std::conditional< rank == 0 , value_type , + // typename std::conditional< rank == 1 , value_type * , + // typename std::conditional< rank == 2 , value_type ** , + // typename std::conditional< rank == 3 , value_type *** , + // typename std::conditional< rank == 4 , value_type **** , + // typename std::conditional< rank == 5 , value_type ***** , + // typename std::conditional< rank == 6 , value_type ****** , + // typename std::conditional< rank == 7 , value_type ******* , + // value_type ******** + // >::type >::type >::type >::type >::type >::type >::type >::type + // data_type ; public: diff --git a/lib/kokkos/core/src/impl/Kokkos_ViewTile.hpp b/lib/kokkos/core/src/impl/Kokkos_ViewTile.hpp index 716b9ceca5389b3fe64ae9ed6ee2549260932589..a8645db451c6ff5831bf331cdf327cdd89547056 100644 --- a/lib/kokkos/core/src/impl/Kokkos_ViewTile.hpp +++ b/lib/kokkos/core/src/impl/Kokkos_ViewTile.hpp @@ -50,6 +50,9 @@ namespace Kokkos { namespace Impl { +// =========================================================================== +#ifdef KOKKOS_ENABLE_DEPRECATED_CODE + // View mapping for rank two tiled array template< class L > @@ -208,11 +211,17 @@ struct ViewMapping } }; +#endif // KOKKOS_ENABLE_DEPRECATED_CODE +// =============================================================================== + } /* namespace Impl */ } /* namespace Kokkos */ namespace Kokkos { +// ============================================================================== +#ifdef KOKKOS_ENABLE_DEPRECATED_CODE + template< typename T , unsigned N0 , unsigned N1 , class ... P > KOKKOS_INLINE_FUNCTION Kokkos::View< T[N0][N1] , LayoutLeft , P... > @@ -229,6 +238,9 @@ tile_subview( const Kokkos::View,P...> & ( src , SrcLayout() , i_tile0 , i_tile1 ); } +#endif // KOKKOS_ENABLE_DEPRECATED_CODE +// =============================================================================== + } /* namespace Kokkos */ //---------------------------------------------------------------------------- diff --git a/lib/kokkos/core/unit_test/CMakeLists.txt b/lib/kokkos/core/unit_test/CMakeLists.txt index fad4e1d45eaca26f3a030de87a81cabafd5fa108..6a480daa8d4ea3c13b3826fbe9a3afb8acefec06 100644 --- a/lib/kokkos/core/unit_test/CMakeLists.txt +++ b/lib/kokkos/core/unit_test/CMakeLists.txt @@ -11,6 +11,7 @@ IF(NOT KOKKOS_HAS_TRILINOS) ENDIF() SET(GTEST_SOURCE_DIR ${${PARENT_PACKAGE_NAME}_SOURCE_DIR}/tpls/gtest) +# TODO get the C++ standard flag from KOKKOS_CXX_STANDARD SET(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -DGTEST_HAS_PTHREAD=0") INCLUDE_DIRECTORIES(${GTEST_SOURCE_DIR}) @@ -21,6 +22,17 @@ TRIBITS_ADD_LIBRARY( TESTONLY ) +IF(NOT KOKKOS_HAS_TRILINOS) +target_compile_options( + kokkos_gtest + PUBLIC $<$:${KOKKOS_CXX_FLAGS}> +) +target_link_libraries( + kokkos_gtest + PUBLIC ${KOKKOS_LD_FLAGS} +) +ENDIF() + # # Define the tests # @@ -29,69 +41,212 @@ INCLUDE_DIRECTORIES(${CMAKE_CURRENT_BINARY_DIR}) INCLUDE_DIRECTORIES(REQUIRED_DURING_INSTALLATION_TESTING ${CMAKE_CURRENT_SOURCE_DIR}) IF(Kokkos_ENABLE_Serial) - TRIBITS_ADD_EXECUTABLE_AND_TEST( - UnitTest_Serial - SOURCES - UnitTestMainInit.cpp - serial/TestSerial_AtomicOperations_int.cpp - serial/TestSerial_AtomicOperations_unsignedint.cpp - serial/TestSerial_AtomicOperations_longint.cpp - serial/TestSerial_AtomicOperations_unsignedlongint.cpp - serial/TestSerial_AtomicOperations_longlongint.cpp - serial/TestSerial_AtomicOperations_double.cpp - serial/TestSerial_AtomicOperations_float.cpp - serial/TestSerial_AtomicViews.cpp - serial/TestSerial_Atomics.cpp - serial/TestSerial_Complex.cpp - serial/TestSerial_Init.cpp - serial/TestSerial_MDRange_a.cpp - serial/TestSerial_MDRange_b.cpp - serial/TestSerial_MDRange_c.cpp - serial/TestSerial_MDRange_d.cpp - serial/TestSerial_MDRange_e.cpp - serial/TestSerial_Other.cpp - serial/TestSerial_RangePolicy.cpp - serial/TestSerial_Reductions.cpp - serial/TestSerial_Reducers_a.cpp - serial/TestSerial_Reducers_b.cpp - serial/TestSerial_Reducers_c.cpp - serial/TestSerial_Reducers_d.cpp - serial/TestSerial_Scan.cpp - serial/TestSerial_SharedAlloc.cpp - serial/TestSerial_SubView_a.cpp - serial/TestSerial_SubView_b.cpp - serial/TestSerial_SubView_c01.cpp - serial/TestSerial_SubView_c02.cpp - serial/TestSerial_SubView_c03.cpp - serial/TestSerial_SubView_c04.cpp - serial/TestSerial_SubView_c05.cpp - serial/TestSerial_SubView_c06.cpp - serial/TestSerial_SubView_c07.cpp - serial/TestSerial_SubView_c08.cpp - serial/TestSerial_SubView_c09.cpp - serial/TestSerial_SubView_c10.cpp - serial/TestSerial_SubView_c11.cpp - serial/TestSerial_SubView_c12.cpp - serial/TestSerial_SubView_c13.cpp - serial/TestSerial_Team.cpp - serial/TestSerial_TeamReductionScan.cpp - serial/TestSerial_TeamScratch.cpp - serial/TestSerial_ViewAPI_a.cpp - serial/TestSerial_ViewAPI_b.cpp - serial/TestSerial_ViewAPI_c.cpp - serial/TestSerial_ViewAPI_d.cpp - serial/TestSerial_ViewAPI_e.cpp - serial/TestSerial_ViewMapping_a.cpp - serial/TestSerial_ViewMapping_b.cpp - serial/TestSerial_ViewMapping_subview.cpp - serial/TestSerial_ViewOfClass.cpp - serial/TestSerial_Crs.cpp - serial/TestSerial_WorkGraph.cpp - COMM serial mpi - NUM_MPI_PROCS 1 - FAIL_REGULAR_EXPRESSION " FAILED " - TESTONLYLIBS kokkos_gtest ${TEST_LINK_TARGETS} - ) + IF(KOKKOS_SEPARATE_TESTS) + TRIBITS_ADD_EXECUTABLE_AND_TEST( + UnitTest_Serial_Atomics + SOURCES + UnitTestMainInit.cpp + serial/TestSerial_AtomicOperations_int.cpp + serial/TestSerial_AtomicOperations_unsignedint.cpp + serial/TestSerial_AtomicOperations_longint.cpp + serial/TestSerial_AtomicOperations_unsignedlongint.cpp + serial/TestSerial_AtomicOperations_longlongint.cpp + serial/TestSerial_AtomicOperations_double.cpp + serial/TestSerial_AtomicOperations_float.cpp + serial/TestSerial_AtomicOperations_complexdouble.cpp + serial/TestSerial_AtomicOperations_complexfloat.cpp + serial/TestSerial_AtomicViews.cpp + serial/TestSerial_Atomics.cpp + COMM serial mpi + NUM_MPI_PROCS 1 + FAIL_REGULAR_EXPRESSION " FAILED " + TESTONLYLIBS kokkos_gtest ${TEST_LINK_TARGETS} + ) + TRIBITS_ADD_EXECUTABLE_AND_TEST( + UnitTest_Serial_SubView + SOURCES + UnitTestMainInit.cpp + serial/TestSerial_SubView_a.cpp + serial/TestSerial_SubView_b.cpp + serial/TestSerial_SubView_c01.cpp + serial/TestSerial_SubView_c02.cpp + serial/TestSerial_SubView_c03.cpp + serial/TestSerial_SubView_c04.cpp + serial/TestSerial_SubView_c05.cpp + serial/TestSerial_SubView_c06.cpp + serial/TestSerial_SubView_c07.cpp + serial/TestSerial_SubView_c08.cpp + serial/TestSerial_SubView_c09.cpp + serial/TestSerial_SubView_c10.cpp + serial/TestSerial_SubView_c11.cpp + serial/TestSerial_SubView_c12.cpp + serial/TestSerial_SubView_c13.cpp + COMM serial mpi + NUM_MPI_PROCS 1 + FAIL_REGULAR_EXPRESSION " FAILED " + TESTONLYLIBS kokkos_gtest ${TEST_LINK_TARGETS} + ) + TRIBITS_ADD_EXECUTABLE_AND_TEST( + UnitTest_Serial_ViewAPI + SOURCES + UnitTestMainInit.cpp + serial/TestSerial_ViewAPI_a.cpp + serial/TestSerial_ViewAPI_b.cpp + serial/TestSerial_ViewAPI_c.cpp + serial/TestSerial_ViewAPI_d.cpp + serial/TestSerial_ViewAPI_e.cpp + serial/TestSerial_ViewOfClass.cpp + COMM serial mpi + NUM_MPI_PROCS 1 + FAIL_REGULAR_EXPRESSION " FAILED " + TESTONLYLIBS kokkos_gtest ${TEST_LINK_TARGETS} + ) + TRIBITS_ADD_EXECUTABLE_AND_TEST( + UnitTest_Serial_ViewMapping + SOURCES + UnitTestMainInit.cpp + serial/TestSerial_ViewMapping_a.cpp + serial/TestSerial_ViewMapping_b.cpp + serial/TestSerial_ViewMapping_subview.cpp + COMM serial mpi + NUM_MPI_PROCS 1 + FAIL_REGULAR_EXPRESSION " FAILED " + TESTONLYLIBS kokkos_gtest ${TEST_LINK_TARGETS} + ) + TRIBITS_ADD_EXECUTABLE_AND_TEST( + UnitTest_Serial_Reducers + SOURCES + UnitTestMainInit.cpp + serial/TestSerial_Reductions.cpp + serial/TestSerial_Reducers_a.cpp + serial/TestSerial_Reducers_b.cpp + serial/TestSerial_Reducers_c.cpp + serial/TestSerial_Reducers_d.cpp + COMM serial mpi + NUM_MPI_PROCS 1 + FAIL_REGULAR_EXPRESSION " FAILED " + TESTONLYLIBS kokkos_gtest ${TEST_LINK_TARGETS} + ) + TRIBITS_ADD_EXECUTABLE_AND_TEST( + UnitTest_Serial_MDRange + SOURCES + UnitTestMainInit.cpp + serial/TestSerial_MDRange_a.cpp + serial/TestSerial_MDRange_b.cpp + serial/TestSerial_MDRange_c.cpp + serial/TestSerial_MDRange_d.cpp + serial/TestSerial_MDRange_e.cpp + COMM serial mpi + NUM_MPI_PROCS 1 + FAIL_REGULAR_EXPRESSION " FAILED " + TESTONLYLIBS kokkos_gtest ${TEST_LINK_TARGETS} + ) + TRIBITS_ADD_EXECUTABLE_AND_TEST( + UnitTest_Serial_Team + SOURCES + UnitTestMainInit.cpp + serial/TestSerial_Team.cpp + serial/TestSerial_TeamReductionScan.cpp + COMM serial mpi + NUM_MPI_PROCS 1 + FAIL_REGULAR_EXPRESSION " FAILED " + TESTONLYLIBS kokkos_gtest ${TEST_LINK_TARGETS} + ) + TRIBITS_ADD_EXECUTABLE_AND_TEST( + UnitTest_Serial_Tasking + SOURCES + UnitTestMainInit.cpp + serial/TestSerial_Task.cpp + serial/TestSerial_WorkGraph.cpp + COMM serial mpi + NUM_MPI_PROCS 1 + FAIL_REGULAR_EXPRESSION " FAILED " + TESTONLYLIBS kokkos_gtest ${TEST_LINK_TARGETS} + ) + TRIBITS_ADD_EXECUTABLE_AND_TEST( + UnitTest_Serial_Misc + SOURCES + UnitTestMainInit.cpp + serial/TestSerial_Complex.cpp + serial/TestSerial_Init.cpp + serial/TestSerial_Other.cpp + serial/TestSerial_RangePolicy.cpp + serial/TestSerial_Scan.cpp + serial/TestSerial_SharedAlloc.cpp + serial/TestSerial_Crs.cpp + COMM serial mpi + NUM_MPI_PROCS 1 + FAIL_REGULAR_EXPRESSION " FAILED " + TESTONLYLIBS kokkos_gtest ${TEST_LINK_TARGETS} + ) + ELSE() + TRIBITS_ADD_EXECUTABLE_AND_TEST( + UnitTest_Serial + SOURCES + UnitTestMainInit.cpp + serial/TestSerial_AtomicOperations_int.cpp + serial/TestSerial_AtomicOperations_unsignedint.cpp + serial/TestSerial_AtomicOperations_longint.cpp + serial/TestSerial_AtomicOperations_unsignedlongint.cpp + serial/TestSerial_AtomicOperations_longlongint.cpp + serial/TestSerial_AtomicOperations_double.cpp + serial/TestSerial_AtomicOperations_float.cpp + serial/TestSerial_AtomicOperations_complexdouble.cpp + serial/TestSerial_AtomicOperations_complexfloat.cpp + serial/TestSerial_AtomicViews.cpp + serial/TestSerial_Atomics.cpp + serial/TestSerial_Complex.cpp + serial/TestSerial_Init.cpp + serial/TestSerial_MDRange_a.cpp + serial/TestSerial_MDRange_b.cpp + serial/TestSerial_MDRange_c.cpp + serial/TestSerial_MDRange_d.cpp + serial/TestSerial_MDRange_e.cpp + serial/TestSerial_Other.cpp + serial/TestSerial_RangePolicy.cpp + serial/TestSerial_Reductions.cpp + serial/TestSerial_Reducers_a.cpp + serial/TestSerial_Reducers_b.cpp + serial/TestSerial_Reducers_c.cpp + serial/TestSerial_Reducers_d.cpp + serial/TestSerial_Scan.cpp + serial/TestSerial_SharedAlloc.cpp + serial/TestSerial_SubView_a.cpp + serial/TestSerial_SubView_b.cpp + serial/TestSerial_SubView_c01.cpp + serial/TestSerial_SubView_c02.cpp + serial/TestSerial_SubView_c03.cpp + serial/TestSerial_SubView_c04.cpp + serial/TestSerial_SubView_c05.cpp + serial/TestSerial_SubView_c06.cpp + serial/TestSerial_SubView_c07.cpp + serial/TestSerial_SubView_c08.cpp + serial/TestSerial_SubView_c09.cpp + serial/TestSerial_SubView_c10.cpp + serial/TestSerial_SubView_c11.cpp + serial/TestSerial_SubView_c12.cpp + serial/TestSerial_SubView_c13.cpp + serial/TestSerial_Task.cpp + serial/TestSerial_Team.cpp + serial/TestSerial_TeamReductionScan.cpp + serial/TestSerial_TeamScratch.cpp + serial/TestSerial_ViewAPI_a.cpp + serial/TestSerial_ViewAPI_b.cpp + serial/TestSerial_ViewAPI_c.cpp + serial/TestSerial_ViewAPI_d.cpp + serial/TestSerial_ViewAPI_e.cpp + serial/TestSerial_ViewMapping_a.cpp + serial/TestSerial_ViewMapping_b.cpp + serial/TestSerial_ViewMapping_subview.cpp + serial/TestSerial_ViewOfClass.cpp + serial/TestSerial_Crs.cpp + serial/TestSerial_WorkGraph.cpp + COMM serial mpi + NUM_MPI_PROCS 1 + FAIL_REGULAR_EXPRESSION " FAILED " + TESTONLYLIBS kokkos_gtest ${TEST_LINK_TARGETS} + ) + ENDIF() ENDIF() IF(Kokkos_ENABLE_Pthread) @@ -106,6 +261,8 @@ IF(Kokkos_ENABLE_Pthread) threads/TestThreads_AtomicOperations_longlongint.cpp threads/TestThreads_AtomicOperations_double.cpp threads/TestThreads_AtomicOperations_float.cpp + threads/TestThreads_AtomicOperations_complexdouble.cpp + threads/TestThreads_AtomicOperations_complexfloat.cpp threads/TestThreads_AtomicViews.cpp threads/TestThreads_Atomics.cpp threads/TestThreads_Complex.cpp @@ -161,75 +318,305 @@ IF(Kokkos_ENABLE_Pthread) ENDIF() IF(Kokkos_ENABLE_OpenMP) + IF(KOKKOS_SEPARATE_TESTS) + TRIBITS_ADD_EXECUTABLE_AND_TEST( + UnitTest_OpenMP_Atomics + SOURCES + UnitTestMainInit.cpp + openmp/TestOpenMP_AtomicOperations_int.cpp + openmp/TestOpenMP_AtomicOperations_unsignedint.cpp + openmp/TestOpenMP_AtomicOperations_longint.cpp + openmp/TestOpenMP_AtomicOperations_unsignedlongint.cpp + openmp/TestOpenMP_AtomicOperations_longlongint.cpp + openmp/TestOpenMP_AtomicOperations_double.cpp + openmp/TestOpenMP_AtomicOperations_float.cpp + openmp/TestOpenMP_AtomicOperations_complexdouble.cpp + openmp/TestOpenMP_AtomicOperations_complexfloat.cpp + openmp/TestOpenMP_AtomicViews.cpp + openmp/TestOpenMP_Atomics.cpp + COMM serial mpi + NUM_MPI_PROCS 1 + FAIL_REGULAR_EXPRESSION " FAILED " + TESTONLYLIBS kokkos_gtest ${TEST_LINK_TARGETS} + ) + TRIBITS_ADD_EXECUTABLE_AND_TEST( + UnitTest_OpenMP_SubView + SOURCES + UnitTestMainInit.cpp + openmp/TestOpenMP_SubView_a.cpp + openmp/TestOpenMP_SubView_b.cpp + openmp/TestOpenMP_SubView_c01.cpp + openmp/TestOpenMP_SubView_c02.cpp + openmp/TestOpenMP_SubView_c03.cpp + openmp/TestOpenMP_SubView_c04.cpp + openmp/TestOpenMP_SubView_c05.cpp + openmp/TestOpenMP_SubView_c06.cpp + openmp/TestOpenMP_SubView_c07.cpp + openmp/TestOpenMP_SubView_c08.cpp + openmp/TestOpenMP_SubView_c09.cpp + openmp/TestOpenMP_SubView_c10.cpp + openmp/TestOpenMP_SubView_c11.cpp + openmp/TestOpenMP_SubView_c12.cpp + openmp/TestOpenMP_SubView_c13.cpp + COMM serial mpi + NUM_MPI_PROCS 1 + FAIL_REGULAR_EXPRESSION " FAILED " + TESTONLYLIBS kokkos_gtest ${TEST_LINK_TARGETS} + ) + TRIBITS_ADD_EXECUTABLE_AND_TEST( + UnitTest_OpenMP_ViewAPI + SOURCES + UnitTestMainInit.cpp + openmp/TestOpenMP_ViewAPI_a.cpp + openmp/TestOpenMP_ViewAPI_b.cpp + openmp/TestOpenMP_ViewAPI_c.cpp + openmp/TestOpenMP_ViewAPI_d.cpp + openmp/TestOpenMP_ViewAPI_e.cpp + openmp/TestOpenMP_ViewOfClass.cpp + COMM serial mpi + NUM_MPI_PROCS 1 + FAIL_REGULAR_EXPRESSION " FAILED " + TESTONLYLIBS kokkos_gtest ${TEST_LINK_TARGETS} + ) + TRIBITS_ADD_EXECUTABLE_AND_TEST( + UnitTest_OpenMP_ViewMapping + SOURCES + UnitTestMainInit.cpp + openmp/TestOpenMP_ViewMapping_a.cpp + openmp/TestOpenMP_ViewMapping_b.cpp + openmp/TestOpenMP_ViewMapping_subview.cpp + COMM serial mpi + NUM_MPI_PROCS 1 + FAIL_REGULAR_EXPRESSION " FAILED " + TESTONLYLIBS kokkos_gtest ${TEST_LINK_TARGETS} + ) + TRIBITS_ADD_EXECUTABLE_AND_TEST( + UnitTest_OpenMP_Reducers + SOURCES + UnitTestMainInit.cpp + openmp/TestOpenMP_Reductions.cpp + openmp/TestOpenMP_Reducers_a.cpp + openmp/TestOpenMP_Reducers_b.cpp + openmp/TestOpenMP_Reducers_c.cpp + openmp/TestOpenMP_Reducers_d.cpp + COMM serial mpi + NUM_MPI_PROCS 1 + FAIL_REGULAR_EXPRESSION " FAILED " + TESTONLYLIBS kokkos_gtest ${TEST_LINK_TARGETS} + ) + TRIBITS_ADD_EXECUTABLE_AND_TEST( + UnitTest_OpenMP_MDRange + SOURCES + UnitTestMainInit.cpp + openmp/TestOpenMP_MDRange_a.cpp + openmp/TestOpenMP_MDRange_b.cpp + openmp/TestOpenMP_MDRange_c.cpp + openmp/TestOpenMP_MDRange_d.cpp + openmp/TestOpenMP_MDRange_e.cpp + COMM serial mpi + NUM_MPI_PROCS 1 + FAIL_REGULAR_EXPRESSION " FAILED " + TESTONLYLIBS kokkos_gtest ${TEST_LINK_TARGETS} + ) + TRIBITS_ADD_EXECUTABLE_AND_TEST( + UnitTest_OpenMP_Team + SOURCES + UnitTestMainInit.cpp + openmp/TestOpenMP_Team.cpp + openmp/TestOpenMP_TeamReductionScan.cpp + COMM serial mpi + NUM_MPI_PROCS 1 + FAIL_REGULAR_EXPRESSION " FAILED " + TESTONLYLIBS kokkos_gtest ${TEST_LINK_TARGETS} + ) + TRIBITS_ADD_EXECUTABLE_AND_TEST( + UnitTest_OpenMP_Tasking + SOURCES + UnitTestMainInit.cpp + openmp/TestOpenMP_Task.cpp + openmp/TestOpenMP_WorkGraph.cpp + COMM serial mpi + NUM_MPI_PROCS 1 + FAIL_REGULAR_EXPRESSION " FAILED " + TESTONLYLIBS kokkos_gtest ${TEST_LINK_TARGETS} + ) + TRIBITS_ADD_EXECUTABLE_AND_TEST( + UnitTest_OpenMP_Misc + SOURCES + UnitTestMainInit.cpp + openmp/TestOpenMP_Complex.cpp + openmp/TestOpenMP_Init.cpp + openmp/TestOpenMP_Other.cpp + openmp/TestOpenMP_RangePolicy.cpp + openmp/TestOpenMP_Scan.cpp + openmp/TestOpenMP_SharedAlloc.cpp + openmp/TestOpenMP_Crs.cpp + openmp/TestOpenMP_UniqueToken.cpp + COMM serial mpi + NUM_MPI_PROCS 1 + FAIL_REGULAR_EXPRESSION " FAILED " + TESTONLYLIBS kokkos_gtest ${TEST_LINK_TARGETS} + ) + TRIBITS_ADD_EXECUTABLE_AND_TEST( + UnitTest_OpenMPInterOp + SOURCES + UnitTestMain.cpp + openmp/TestOpenMP_InterOp.cpp + COMM serial mpi + NUM_MPI_PROCS 1 + FAIL_REGULAR_EXPRESSION " FAILED " + TESTONLYLIBS kokkos_gtest ${TEST_LINK_TARGETS} + ) + ELSE() + TRIBITS_ADD_EXECUTABLE_AND_TEST( + UnitTest_OpenMP + SOURCES + UnitTestMainInit.cpp + openmp/TestOpenMP_AtomicOperations_int.cpp + openmp/TestOpenMP_AtomicOperations_unsignedint.cpp + openmp/TestOpenMP_AtomicOperations_longint.cpp + openmp/TestOpenMP_AtomicOperations_unsignedlongint.cpp + openmp/TestOpenMP_AtomicOperations_longlongint.cpp + openmp/TestOpenMP_AtomicOperations_double.cpp + openmp/TestOpenMP_AtomicOperations_float.cpp + openmp/TestOpenMP_AtomicOperations_complexdouble.cpp + openmp/TestOpenMP_AtomicOperations_complexfloat.cpp + openmp/TestOpenMP_AtomicViews.cpp + openmp/TestOpenMP_Atomics.cpp + openmp/TestOpenMP_Complex.cpp + openmp/TestOpenMP_Init.cpp + openmp/TestOpenMP_MDRange_a.cpp + openmp/TestOpenMP_MDRange_b.cpp + openmp/TestOpenMP_MDRange_c.cpp + openmp/TestOpenMP_MDRange_d.cpp + openmp/TestOpenMP_MDRange_e.cpp + openmp/TestOpenMP_Other.cpp + openmp/TestOpenMP_RangePolicy.cpp + openmp/TestOpenMP_Reductions.cpp + openmp/TestOpenMP_Reducers_a.cpp + openmp/TestOpenMP_Reducers_b.cpp + openmp/TestOpenMP_Reducers_c.cpp + openmp/TestOpenMP_Reducers_d.cpp + openmp/TestOpenMP_Scan.cpp + openmp/TestOpenMP_SharedAlloc.cpp + openmp/TestOpenMP_SubView_a.cpp + openmp/TestOpenMP_SubView_b.cpp + openmp/TestOpenMP_SubView_c01.cpp + openmp/TestOpenMP_SubView_c02.cpp + openmp/TestOpenMP_SubView_c03.cpp + openmp/TestOpenMP_SubView_c04.cpp + openmp/TestOpenMP_SubView_c05.cpp + openmp/TestOpenMP_SubView_c06.cpp + openmp/TestOpenMP_SubView_c07.cpp + openmp/TestOpenMP_SubView_c08.cpp + openmp/TestOpenMP_SubView_c09.cpp + openmp/TestOpenMP_SubView_c10.cpp + openmp/TestOpenMP_SubView_c11.cpp + openmp/TestOpenMP_SubView_c12.cpp + openmp/TestOpenMP_SubView_c13.cpp + openmp/TestOpenMP_Task.cpp + openmp/TestOpenMP_Team.cpp + openmp/TestOpenMP_TeamReductionScan.cpp + openmp/TestOpenMP_ViewAPI_a.cpp + openmp/TestOpenMP_ViewAPI_b.cpp + openmp/TestOpenMP_ViewAPI_c.cpp + openmp/TestOpenMP_ViewAPI_d.cpp + openmp/TestOpenMP_ViewAPI_e.cpp + openmp/TestOpenMP_ViewMapping_a.cpp + openmp/TestOpenMP_ViewMapping_b.cpp + openmp/TestOpenMP_ViewMapping_subview.cpp + openmp/TestOpenMP_ViewOfClass.cpp + openmp/TestOpenMP_Crs.cpp + openmp/TestOpenMP_WorkGraph.cpp + openmp/TestOpenMP_UniqueToken.cpp + COMM serial mpi + NUM_MPI_PROCS 1 + FAIL_REGULAR_EXPRESSION " FAILED " + TESTONLYLIBS kokkos_gtest ${TEST_LINK_TARGETS} + ) + TRIBITS_ADD_EXECUTABLE_AND_TEST( + UnitTest_OpenMPInterOp + SOURCES + UnitTestMain.cpp + openmp/TestOpenMP_InterOp.cpp + COMM serial mpi + NUM_MPI_PROCS 1 + FAIL_REGULAR_EXPRESSION " FAILED " + TESTONLYLIBS kokkos_gtest ${TEST_LINK_TARGETS} + ) + ENDIF() +ENDIF() + +IF(Kokkos_ENABLE_HPX) TRIBITS_ADD_EXECUTABLE_AND_TEST( - UnitTest_OpenMP + UnitTest_HPX SOURCES UnitTestMainInit.cpp - openmp/TestOpenMP_AtomicOperations_int.cpp - openmp/TestOpenMP_AtomicOperations_unsignedint.cpp - openmp/TestOpenMP_AtomicOperations_longint.cpp - openmp/TestOpenMP_AtomicOperations_unsignedlongint.cpp - openmp/TestOpenMP_AtomicOperations_longlongint.cpp - openmp/TestOpenMP_AtomicOperations_double.cpp - openmp/TestOpenMP_AtomicOperations_float.cpp - openmp/TestOpenMP_AtomicViews.cpp - openmp/TestOpenMP_Atomics.cpp - openmp/TestOpenMP_Complex.cpp - openmp/TestOpenMP_Init.cpp - openmp/TestOpenMP_MDRange_a.cpp - openmp/TestOpenMP_MDRange_b.cpp - openmp/TestOpenMP_MDRange_c.cpp - openmp/TestOpenMP_MDRange_d.cpp - openmp/TestOpenMP_MDRange_e.cpp - openmp/TestOpenMP_Other.cpp - openmp/TestOpenMP_RangePolicy.cpp - openmp/TestOpenMP_Reductions.cpp - openmp/TestOpenMP_Reducers_a.cpp - openmp/TestOpenMP_Reducers_b.cpp - openmp/TestOpenMP_Reducers_c.cpp - openmp/TestOpenMP_Reducers_d.cpp - openmp/TestOpenMP_Scan.cpp - openmp/TestOpenMP_SharedAlloc.cpp - openmp/TestOpenMP_SubView_a.cpp - openmp/TestOpenMP_SubView_b.cpp - openmp/TestOpenMP_SubView_c01.cpp - openmp/TestOpenMP_SubView_c02.cpp - openmp/TestOpenMP_SubView_c03.cpp - openmp/TestOpenMP_SubView_c04.cpp - openmp/TestOpenMP_SubView_c05.cpp - openmp/TestOpenMP_SubView_c06.cpp - openmp/TestOpenMP_SubView_c07.cpp - openmp/TestOpenMP_SubView_c08.cpp - openmp/TestOpenMP_SubView_c09.cpp - openmp/TestOpenMP_SubView_c10.cpp - openmp/TestOpenMP_SubView_c11.cpp - openmp/TestOpenMP_SubView_c12.cpp - openmp/TestOpenMP_SubView_c13.cpp - openmp/TestOpenMP_Task.cpp - openmp/TestOpenMP_Team.cpp - openmp/TestOpenMP_TeamReductionScan.cpp - openmp/TestOpenMP_ViewAPI_a.cpp - openmp/TestOpenMP_ViewAPI_b.cpp - openmp/TestOpenMP_ViewAPI_c.cpp - openmp/TestOpenMP_ViewAPI_d.cpp - openmp/TestOpenMP_ViewAPI_e.cpp - openmp/TestOpenMP_ViewMapping_a.cpp - openmp/TestOpenMP_ViewMapping_b.cpp - openmp/TestOpenMP_ViewMapping_subview.cpp - openmp/TestOpenMP_ViewOfClass.cpp - openmp/TestOpenMP_Crs.cpp - openmp/TestOpenMP_WorkGraph.cpp - openmp/TestOpenMP_UniqueToken.cpp + hpx/TestHPX_AtomicOperations_int.cpp + hpx/TestHPX_AtomicOperations_unsignedint.cpp + hpx/TestHPX_AtomicOperations_longint.cpp + hpx/TestHPX_AtomicOperations_unsignedlongint.cpp + hpx/TestHPX_AtomicOperations_longlongint.cpp + hpx/TestHPX_AtomicOperations_double.cpp + hpx/TestHPX_AtomicOperations_float.cpp + hpx/TestHPX_AtomicViews.cpp + hpx/TestHPX_Atomics.cpp + hpx/TestHPX_Complex.cpp + hpx/TestHPX_Init.cpp + hpx/TestHPX_MDRange_a.cpp + hpx/TestHPX_MDRange_b.cpp + hpx/TestHPX_MDRange_c.cpp + hpx/TestHPX_MDRange_d.cpp + hpx/TestHPX_MDRange_e.cpp + hpx/TestHPX_Other.cpp + hpx/TestHPX_RangePolicy.cpp + hpx/TestHPX_Reductions.cpp + hpx/TestHPX_Reducers_a.cpp + hpx/TestHPX_Reducers_b.cpp + hpx/TestHPX_Reducers_c.cpp + hpx/TestHPX_Reducers_d.cpp + hpx/TestHPX_Scan.cpp + hpx/TestHPX_SharedAlloc.cpp + hpx/TestHPX_SubView_a.cpp + hpx/TestHPX_SubView_b.cpp + hpx/TestHPX_SubView_c01.cpp + hpx/TestHPX_SubView_c02.cpp + hpx/TestHPX_SubView_c03.cpp + hpx/TestHPX_SubView_c04.cpp + hpx/TestHPX_SubView_c05.cpp + hpx/TestHPX_SubView_c06.cpp + hpx/TestHPX_SubView_c07.cpp + hpx/TestHPX_SubView_c08.cpp + hpx/TestHPX_SubView_c09.cpp + hpx/TestHPX_SubView_c10.cpp + hpx/TestHPX_SubView_c11.cpp + hpx/TestHPX_SubView_c12.cpp + hpx/TestHPX_SubView_c13.cpp + hpx/TestHPX_Task.cpp + hpx/TestHPX_Team.cpp + hpx/TestHPX_TeamReductionScan.cpp + hpx/TestHPX_ViewAPI_a.cpp + hpx/TestHPX_ViewAPI_b.cpp + hpx/TestHPX_ViewAPI_c.cpp + hpx/TestHPX_ViewAPI_d.cpp + hpx/TestHPX_ViewAPI_e.cpp + hpx/TestHPX_ViewMapping_a.cpp + hpx/TestHPX_ViewMapping_b.cpp + hpx/TestHPX_ViewMapping_subview.cpp + hpx/TestHPX_ViewOfClass.cpp + hpx/TestHPX_Crs.cpp + hpx/TestHPX_WorkGraph.cpp + hpx/TestHPX_UniqueToken.cpp COMM serial mpi NUM_MPI_PROCS 1 FAIL_REGULAR_EXPRESSION " FAILED " TESTONLYLIBS kokkos_gtest ${TEST_LINK_TARGETS} ) TRIBITS_ADD_EXECUTABLE_AND_TEST( - UnitTest_OpenMPInterOp + UnitTest_HPXInterOp SOURCES UnitTestMain.cpp - openmp/TestOpenMP_InterOp.cpp + hpx/TestHPX_InterOp.cpp COMM serial mpi NUM_MPI_PROCS 1 FAIL_REGULAR_EXPRESSION " FAILED " @@ -310,6 +697,8 @@ IF(Kokkos_ENABLE_Cuda) cuda/TestCuda_AtomicOperations_longlongint.cpp cuda/TestCuda_AtomicOperations_double.cpp cuda/TestCuda_AtomicOperations_float.cpp + cuda/TestCuda_AtomicOperations_complexdouble.cpp + cuda/TestCuda_AtomicOperations_complexfloat.cpp cuda/TestCuda_AtomicViews.cpp cuda/TestCuda_Atomics.cpp cuda/TestCuda_Complex.cpp @@ -366,10 +755,20 @@ IF(Kokkos_ENABLE_Cuda) TESTONLYLIBS kokkos_gtest ${TEST_LINK_TARGETS} ) TRIBITS_ADD_EXECUTABLE_AND_TEST( - UnitTest_CudaInterOp + UnitTest_CudaInterOpInit + SOURCES + UnitTestMain.cpp + cuda/TestCuda_InterOp_Init.cpp + COMM serial mpi + NUM_MPI_PROCS 1 + FAIL_REGULAR_EXPRESSION " FAILED " + TESTONLYLIBS kokkos_gtest ${TEST_LINK_TARGETS} + ) + TRIBITS_ADD_EXECUTABLE_AND_TEST( + UnitTest_CudaInterOpStreams SOURCES UnitTestMain.cpp - cuda/TestCuda_InterOp.cpp + cuda/TestCuda_InterOp_Streams.cpp COMM serial mpi NUM_MPI_PROCS 1 FAIL_REGULAR_EXPRESSION " FAILED " @@ -456,3 +855,40 @@ TRIBITS_ADD_EXECUTABLE_AND_TEST( FAIL_REGULAR_EXPRESSION " FAILED " TESTONLYLIBS kokkos_gtest ${TEST_LINK_TARGETS} ) + +# +# Compile-only tests +# +FUNCTION(KOKKOS_ADD_COMPILE_TEST TEST_NAME) + + SET(options LINK_KOKKOS) + SET(oneValueArgs) + SET(multiValueArgs) + + CMAKE_PARSE_ARGUMENTS(PARSE "${options}" "${oneValueArgs}" "${multiValueArgs}" ${ARGN}) + + IF(PARSE_LINK_KOKKOS) + SET(libs ${TEST_LINK_TARGETS}) + ELSE() + SET(libs) + ENDIF() + + TRIBITS_ADD_EXECUTABLE( + ${TEST_NAME} + TESTONLY + COMM serial + TESTONLYLIBS ${libs} + ${PARSE_UNPARSED_ARGUMENTS} + ) + + target_compile_options( + ${PACKAGE_NAME}_${TEST_NAME} + PUBLIC $<$:${KOKKOS_CXX_FLAGS}> + ) + target_link_libraries( + ${PACKAGE_NAME}_${TEST_NAME} + PUBLIC ${KOKKOS_LD_FLAGS} + ) + +ENDFUNCTION() + diff --git a/lib/kokkos/core/unit_test/Makefile b/lib/kokkos/core/unit_test/Makefile index 72832271c8785809e19c5ae33435a2ff0fbfaaa8..5a6921310884c639925954112babd8cdc43c243d 100644 --- a/lib/kokkos/core/unit_test/Makefile +++ b/lib/kokkos/core/unit_test/Makefile @@ -9,6 +9,7 @@ vpath %.cpp ${KOKKOS_PATH}/core/unit_test/threads vpath %.cpp ${KOKKOS_PATH}/core/unit_test/openmp vpath %.cpp ${KOKKOS_PATH}/core/unit_test/openmptarget vpath %.cpp ${KOKKOS_PATH}/core/unit_test/qthreads +vpath %.cpp ${KOKKOS_PATH}/core/unit_test/hpx vpath %.cpp ${KOKKOS_PATH}/core/unit_test/cuda vpath %.cpp ${KOKKOS_PATH}/core/unit_test/rocm @@ -38,253 +39,310 @@ TEST_TARGETS = TARGETS = ifeq ($(KOKKOS_INTERNAL_USE_CUDA), 1) - OBJ_CUDA = UnitTestMainInit.o gtest-all.o - OBJ_CUDA += TestCuda_Init.o - OBJ_CUDA += TestCuda_SharedAlloc.o TestCudaUVM_SharedAlloc.o TestCudaHostPinned_SharedAlloc.o - OBJ_CUDA += TestCuda_RangePolicy.o - OBJ_CUDA += TestCuda_ViewAPI_a.o TestCuda_ViewAPI_b.o TestCuda_ViewAPI_c.o TestCuda_ViewAPI_d.o TestCuda_ViewAPI_e.o - OBJ_CUDA += TestCuda_ViewMapping_a.o TestCuda_ViewMapping_b.o TestCuda_ViewMapping_subview.o TestCuda_ViewLayoutStrideAssignment.o - OBJ_CUDA += TestCudaUVM_ViewCopy.o TestCudaUVM_ViewAPI_a.o TestCudaUVM_ViewAPI_b.o TestCudaUVM_ViewAPI_c.o TestCudaUVM_ViewAPI_d.o TestCudaUVM_ViewAPI_e.o - OBJ_CUDA += TestCudaUVM_ViewMapping_a.o TestCudaUVM_ViewMapping_b.o TestCudaUVM_ViewMapping_subview.o - OBJ_CUDA += TestCudaHostPinned_ViewCopy.o TestCudaHostPinned_ViewAPI_a.o TestCudaHostPinned_ViewAPI_b.o TestCudaHostPinned_ViewAPI_c.o TestCudaHostPinned_ViewAPI_d.o TestCudaHostPinned_ViewAPI_e.o - OBJ_CUDA += TestCudaHostPinned_ViewMapping_a.o TestCudaHostPinned_ViewMapping_b.o TestCudaHostPinned_ViewMapping_subview.o - OBJ_CUDA += TestCuda_View_64bit.o - OBJ_CUDA += TestCuda_ViewOfClass.o - OBJ_CUDA += TestCuda_SubView_a.o TestCuda_SubView_b.o - OBJ_CUDA += TestCuda_SubView_c01.o TestCuda_SubView_c02.o TestCuda_SubView_c03.o - OBJ_CUDA += TestCuda_SubView_c04.o TestCuda_SubView_c05.o TestCuda_SubView_c06.o - OBJ_CUDA += TestCuda_SubView_c07.o TestCuda_SubView_c08.o TestCuda_SubView_c09.o - OBJ_CUDA += TestCuda_SubView_c10.o TestCuda_SubView_c11.o TestCuda_SubView_c12.o - OBJ_CUDA += TestCuda_SubView_c13.o - OBJ_CUDA += TestCuda_Reductions.o TestCuda_Scan.o - OBJ_CUDA += TestCuda_Reductions_DeviceView.o - OBJ_CUDA += TestCuda_Reducers_a.o TestCuda_Reducers_b.o TestCuda_Reducers_c.o TestCuda_Reducers_d.o - OBJ_CUDA += TestCuda_Complex.o - OBJ_CUDA += TestCuda_AtomicOperations_int.o TestCuda_AtomicOperations_unsignedint.o TestCuda_AtomicOperations_longint.o - OBJ_CUDA += TestCuda_AtomicOperations_unsignedlongint.o TestCuda_AtomicOperations_longlongint.o TestCuda_AtomicOperations_double.o TestCuda_AtomicOperations_float.o - OBJ_CUDA += TestCuda_AtomicViews.o TestCuda_Atomics.o - OBJ_CUDA += TestCuda_Team.o TestCuda_TeamScratch.o - OBJ_CUDA += TestCuda_TeamReductionScan.o TestCuda_TeamTeamSize.o - OBJ_CUDA += TestCuda_Other.o - OBJ_CUDA += TestCuda_MDRange_a.o TestCuda_MDRange_b.o TestCuda_MDRange_c.o TestCuda_MDRange_d.o TestCuda_MDRange_e.o - OBJ_CUDA += TestCuda_Crs.o - OBJ_CUDA += TestCuda_Task.o TestCuda_WorkGraph.o - OBJ_CUDA += TestCuda_Spaces.o - OBJ_CUDA += TestCuda_UniqueToken.o - - TARGETS += KokkosCore_UnitTest_Cuda - TARGETS += KokkosCore_UnitTest_CudaInterOp - TEST_TARGETS += test-cuda + OBJ_CUDA = UnitTestMainInit.o gtest-all.o + OBJ_CUDA += TestCuda_Init.o + OBJ_CUDA += TestCuda_SharedAlloc.o TestCudaUVM_SharedAlloc.o TestCudaHostPinned_SharedAlloc.o + OBJ_CUDA += TestCuda_RangePolicy.o + OBJ_CUDA += TestCuda_ViewAPI_a.o TestCuda_ViewAPI_b.o TestCuda_ViewAPI_c.o TestCuda_ViewAPI_d.o TestCuda_ViewAPI_e.o + OBJ_CUDA += TestCuda_DeepCopyAlignment.o + OBJ_CUDA += TestCuda_ViewMapping_a.o TestCuda_ViewMapping_b.o TestCuda_ViewMapping_subview.o TestCuda_ViewLayoutStrideAssignment.o + OBJ_CUDA += TestCudaUVM_ViewCopy.o TestCudaUVM_ViewAPI_a.o TestCudaUVM_ViewAPI_b.o TestCudaUVM_ViewAPI_c.o TestCudaUVM_ViewAPI_d.o TestCudaUVM_ViewAPI_e.o + OBJ_CUDA += TestCudaUVM_ViewMapping_a.o TestCudaUVM_ViewMapping_b.o TestCudaUVM_ViewMapping_subview.o + OBJ_CUDA += TestCudaHostPinned_ViewCopy.o TestCudaHostPinned_ViewAPI_a.o TestCudaHostPinned_ViewAPI_b.o TestCudaHostPinned_ViewAPI_c.o TestCudaHostPinned_ViewAPI_d.o TestCudaHostPinned_ViewAPI_e.o + OBJ_CUDA += TestCudaHostPinned_ViewMapping_a.o TestCudaHostPinned_ViewMapping_b.o TestCudaHostPinned_ViewMapping_subview.o + OBJ_CUDA += TestCuda_View_64bit.o + OBJ_CUDA += TestCuda_ViewOfClass.o + OBJ_CUDA += TestCuda_SubView_a.o TestCuda_SubView_b.o + OBJ_CUDA += TestCuda_SubView_c01.o TestCuda_SubView_c02.o TestCuda_SubView_c03.o + OBJ_CUDA += TestCuda_SubView_c04.o TestCuda_SubView_c05.o TestCuda_SubView_c06.o + OBJ_CUDA += TestCuda_SubView_c07.o TestCuda_SubView_c08.o TestCuda_SubView_c09.o + OBJ_CUDA += TestCuda_SubView_c10.o TestCuda_SubView_c11.o TestCuda_SubView_c12.o + OBJ_CUDA += TestCuda_SubView_c13.o + OBJ_CUDA += TestCuda_Reductions.o TestCuda_Scan.o + OBJ_CUDA += TestCuda_Reductions_DeviceView.o + OBJ_CUDA += TestCuda_Reducers_a.o TestCuda_Reducers_b.o TestCuda_Reducers_c.o TestCuda_Reducers_d.o + OBJ_CUDA += TestCuda_Complex.o + OBJ_CUDA += TestCuda_AtomicOperations_int.o TestCuda_AtomicOperations_unsignedint.o TestCuda_AtomicOperations_longint.o + OBJ_CUDA += TestCuda_AtomicOperations_unsignedlongint.o TestCuda_AtomicOperations_longlongint.o TestCuda_AtomicOperations_double.o TestCuda_AtomicOperations_float.o + OBJ_CUDA += TestCuda_AtomicOperations_complexfloat.o TestCuda_AtomicOperations_complexdouble.o + OBJ_CUDA += TestCuda_AtomicViews.o TestCuda_Atomics.o + OBJ_CUDA += TestCuda_Team.o TestCuda_TeamScratch.o + OBJ_CUDA += TestCuda_TeamReductionScan.o TestCuda_TeamTeamSize.o + OBJ_CUDA += TestCuda_TeamVectorRange.o + OBJ_CUDA += TestCuda_Other.o + OBJ_CUDA += TestCuda_MDRange_a.o TestCuda_MDRange_b.o TestCuda_MDRange_c.o TestCuda_MDRange_d.o TestCuda_MDRange_e.o + OBJ_CUDA += TestCuda_Crs.o + OBJ_CUDA += TestCuda_Task.o TestCuda_WorkGraph.o + OBJ_CUDA += TestCuda_Spaces.o + OBJ_CUDA += TestCuda_UniqueToken.o + OBJ_CUDA += TestCuda_LocalDeepCopy.o + + TARGETS += KokkosCore_UnitTest_Cuda + TARGETS += KokkosCore_UnitTest_CudaInterOpInit + TARGETS += KokkosCore_UnitTest_CudaInterOpStreams + TEST_TARGETS += test-cuda endif ifeq ($(KOKKOS_INTERNAL_USE_ROCM), 1) - OBJ_ROCM = UnitTestMainInit.o gtest-all.o - OBJ_ROCM += TestROCm_Init.o - OBJ_ROCM += TestROCm_Complex.o - OBJ_ROCM += TestROCm_RangePolicy.o - OBJ_ROCM += TestROCm_AtomicOperations_int.o TestROCm_AtomicOperations_unsignedint.o TestROCm_AtomicOperations_longint.o - OBJ_ROCM += TestROCm_AtomicOperations_unsignedlongint.o TestROCm_AtomicOperations_longlongint.o TestROCm_AtomicOperations_double.o TestROCm_AtomicOperations_float.o - OBJ_ROCM += TestROCm_Atomics.o - OBJ_ROCM += TestROCm_AtomicViews.o - OBJ_ROCM += TestROCm_Other.o - OBJ_ROCM += TestROCm_MDRange_a.o TestROCm_MDRange_b.o TestROCm_MDRange_c.o TestROCm_MDRange_d.o TestROCm_MDRange_e.o - OBJ_ROCM += TestROCm_MDRangeReduce_a.o TestROCm_MDRangeReduce_b.o TestROCm_MDRangeReduce_c.o TestROCm_MDRangeReduce_d.o TestROCm_MDRangeReduce_e.o - OBJ_ROCM += TestROCm_Reductions.o - OBJ_ROCM += TestROCm_Reducers_a.o TestROCm_Reducers_b.o TestROCm_Reducers_c.o TestROCm_Reducers_d.o - OBJ_ROCM += TestROCm_Scan.o - OBJ_ROCM += TestROCm_SharedAlloc.o - OBJ_ROCM += TestROCm_SubView_a.o - OBJ_ROCM += TestROCm_SubView_b.o - OBJ_ROCM += TestROCm_SubView_c01.o - OBJ_ROCM += TestROCm_SubView_c02.o - OBJ_ROCM += TestROCm_SubView_c03.o - OBJ_ROCM += TestROCm_SubView_c04.o - OBJ_ROCM += TestROCm_SubView_c05.o - OBJ_ROCM += TestROCm_SubView_c06.o - OBJ_ROCM += TestROCm_SubView_c07.o - OBJ_ROCM += TestROCm_SubView_c08.o - OBJ_ROCM += TestROCm_SubView_c09.o - OBJ_ROCM += TestROCm_SubView_c10.o - OBJ_ROCM += TestROCm_SubView_c11.o - OBJ_ROCM += TestROCm_SubView_c12.o - OBJ_ROCM += TestROCm_SubView_c13.o - OBJ_ROCM += TestROCm_Team.o - OBJ_ROCM += TestROCm_TeamReductionScan.o - OBJ_ROCM += TestROCm_TeamScratch.o TestROCm_TeamTeamSize.o - OBJ_ROCM += TestROCm_ViewAPI_a.o TestROCm_ViewAPI_b.o TestROCm_ViewAPI_c.o TestROCm_ViewAPI_d.o TestROCm_ViewAPI_e.o - OBJ_ROCM += TestROCm_ViewMapping_a.o - OBJ_ROCM += TestROCm_ViewMapping_b.o - OBJ_ROCM += TestROCm_ViewMapping_subview.o - OBJ_ROCM += TestROCmHostPinned_ViewCopy.o TestROCmHostPinned_ViewAPI_a.o TestROCmHostPinned_ViewAPI_b.o TestROCmHostPinned_ViewAPI_c.o TestROCmHostPinned_ViewAPI_d.o TestROCmHostPinned_ViewAPI_e.o - OBJ_ROCM += TestROCmHostPinned_View_64bit.o - OBJ_ROCM += TestROCmHostPinned_ViewMapping_a.o - OBJ_ROCM += TestROCmHostPinned_ViewMapping_b.o - OBJ_ROCM += TestROCmHostPinned_ViewMapping_subview.o - OBJ_ROCM += TestROCm_ViewOfClass.o - OBJ_ROCM += TestROCm_Spaces.o - OBJ_ROCM += TestROCm_Crs.o - - TARGETS += KokkosCore_UnitTest_ROCm - TEST_TARGETS += test-rocm + OBJ_ROCM = UnitTestMainInit.o gtest-all.o + OBJ_ROCM += TestROCm_Init.o + OBJ_ROCM += TestROCm_Complex.o + OBJ_ROCM += TestROCm_RangePolicy.o + OBJ_ROCM += TestROCm_AtomicOperations_int.o TestROCm_AtomicOperations_unsignedint.o TestROCm_AtomicOperations_longint.o + OBJ_ROCM += TestROCm_AtomicOperations_unsignedlongint.o TestROCm_AtomicOperations_longlongint.o TestROCm_AtomicOperations_double.o TestROCm_AtomicOperations_float.o + OBJ_ROCM += TestROCm_Atomics.o + OBJ_ROCM += TestROCm_AtomicViews.o + OBJ_ROCM += TestROCm_Other.o + OBJ_ROCM += TestROCm_MDRange_a.o TestROCm_MDRange_b.o TestROCm_MDRange_c.o TestROCm_MDRange_d.o TestROCm_MDRange_e.o + OBJ_ROCM += TestROCm_MDRangeReduce_a.o TestROCm_MDRangeReduce_b.o TestROCm_MDRangeReduce_c.o TestROCm_MDRangeReduce_d.o TestROCm_MDRangeReduce_e.o + OBJ_ROCM += TestROCm_Reductions.o + OBJ_ROCM += TestROCm_Reducers_a.o TestROCm_Reducers_b.o TestROCm_Reducers_c.o TestROCm_Reducers_d.o + OBJ_ROCM += TestROCm_Scan.o + OBJ_ROCM += TestROCm_SharedAlloc.o + OBJ_ROCM += TestROCm_SubView_a.o + OBJ_ROCM += TestROCm_SubView_b.o + OBJ_ROCM += TestROCm_SubView_c01.o + OBJ_ROCM += TestROCm_SubView_c02.o + OBJ_ROCM += TestROCm_SubView_c03.o + OBJ_ROCM += TestROCm_SubView_c04.o + OBJ_ROCM += TestROCm_SubView_c05.o + OBJ_ROCM += TestROCm_SubView_c06.o + OBJ_ROCM += TestROCm_SubView_c07.o + OBJ_ROCM += TestROCm_SubView_c08.o + OBJ_ROCM += TestROCm_SubView_c09.o + OBJ_ROCM += TestROCm_SubView_c10.o + OBJ_ROCM += TestROCm_SubView_c11.o + OBJ_ROCM += TestROCm_SubView_c12.o + OBJ_ROCM += TestROCm_SubView_c13.o + OBJ_ROCM += TestROCm_Team.o + OBJ_ROCM += TestROCm_TeamReductionScan.o + OBJ_ROCM += TestROCm_TeamScratch.o TestROCm_TeamTeamSize.o + OBJ_ROCM += TestROCm_ViewAPI_a.o TestROCm_ViewAPI_b.o TestROCm_ViewAPI_c.o TestROCm_ViewAPI_d.o TestROCm_ViewAPI_e.o + OBJ_ROCM += TestROCm_DeepCopyAlignment.o + OBJ_ROCM += TestROCm_ViewMapping_a.o + OBJ_ROCM += TestROCm_ViewMapping_b.o + OBJ_ROCM += TestROCm_ViewMapping_subview.o + OBJ_ROCM += TestROCmHostPinned_ViewCopy.o TestROCmHostPinned_ViewAPI_a.o TestROCmHostPinned_ViewAPI_b.o TestROCmHostPinned_ViewAPI_c.o TestROCmHostPinned_ViewAPI_d.o TestROCmHostPinned_ViewAPI_e.o + OBJ_ROCM += TestROCmHostPinned_View_64bit.o + OBJ_ROCM += TestROCmHostPinned_ViewMapping_a.o + OBJ_ROCM += TestROCmHostPinned_ViewMapping_b.o + OBJ_ROCM += TestROCmHostPinned_ViewMapping_subview.o + OBJ_ROCM += TestROCm_ViewOfClass.o + OBJ_ROCM += TestROCm_Spaces.o + OBJ_ROCM += TestROCm_Crs.o + + TARGETS += KokkosCore_UnitTest_ROCm + TEST_TARGETS += test-rocm endif ifeq ($(KOKKOS_INTERNAL_USE_PTHREADS), 1) - - OBJ_THREADS = UnitTestMainInit.o gtest-all.o - OBJ_THREADS += TestThreads_Init.o - OBJ_THREADS += TestThreads_SharedAlloc.o - OBJ_THREADS += TestThreads_RangePolicy.o + OBJ_THREADS = UnitTestMainInit.o gtest-all.o + OBJ_THREADS += TestThreads_Init.o + OBJ_THREADS += TestThreads_SharedAlloc.o + OBJ_THREADS += TestThreads_RangePolicy.o OBJ_THREADS += TestThreads_View_64bit.o - OBJ_THREADS += TestThreads_ViewAPI_a.o TestThreads_ViewAPI_b.o TestThreads_ViewAPI_c.o TestThreads_ViewAPI_d.o TestThreads_ViewAPI_e.o - OBJ_THREADS += TestThreads_ViewMapping_a.o TestThreads_ViewMapping_b.o TestThreads_ViewMapping_subview.o TestThreads_ViewLayoutStrideAssignment.o - OBJ_THREADS += TestThreads_ViewOfClass.o - OBJ_THREADS += TestThreads_SubView_a.o TestThreads_SubView_b.o - OBJ_THREADS += TestThreads_SubView_c01.o TestThreads_SubView_c02.o TestThreads_SubView_c03.o - OBJ_THREADS += TestThreads_SubView_c04.o TestThreads_SubView_c05.o TestThreads_SubView_c06.o - OBJ_THREADS += TestThreads_SubView_c07.o TestThreads_SubView_c08.o TestThreads_SubView_c09.o - OBJ_THREADS += TestThreads_SubView_c10.o TestThreads_SubView_c11.o TestThreads_SubView_c12.o - OBJ_THREADS += TestThreads_Reductions.o TestThreads_Scan.o - OBJ_THREADS += TestThreads_Reductions_DeviceView.o - OBJ_THREADS += TestThreads_Reducers_a.o TestThreads_Reducers_b.o TestThreads_Reducers_c.o TestThreads_Reducers_d.o - OBJ_THREADS += TestThreads_Complex.o - OBJ_THREADS += TestThreads_AtomicOperations_int.o TestThreads_AtomicOperations_unsignedint.o TestThreads_AtomicOperations_longint.o - OBJ_THREADS += TestThreads_AtomicOperations_unsignedlongint.o TestThreads_AtomicOperations_longlongint.o TestThreads_AtomicOperations_double.o TestThreads_AtomicOperations_float.o - OBJ_THREADS += TestThreads_AtomicViews.o TestThreads_Atomics.o - OBJ_THREADS += TestThreads_Team.o TestThreads_TeamScratch.o TestThreads_TeamTeamSize.o - OBJ_THREADS += TestThreads_TeamReductionScan.o - OBJ_THREADS += TestThreads_Other.o - OBJ_THREADS += TestThreads_MDRange_a.o TestThreads_MDRange_b.o TestThreads_MDRange_c.o TestThreads_MDRange_d.o TestThreads_MDRange_e.o - - TARGETS += KokkosCore_UnitTest_Threads - - TEST_TARGETS += test-threads + OBJ_THREADS += TestThreads_ViewAPI_a.o TestThreads_ViewAPI_b.o TestThreads_ViewAPI_c.o TestThreads_ViewAPI_d.o TestThreads_ViewAPI_e.o + OBJ_THREADS += TestThreads_DeepCopyAlignment.o + OBJ_THREADS += TestThreads_ViewMapping_a.o TestThreads_ViewMapping_b.o TestThreads_ViewMapping_subview.o TestThreads_ViewLayoutStrideAssignment.o + OBJ_THREADS += TestThreads_ViewOfClass.o + OBJ_THREADS += TestThreads_SubView_a.o TestThreads_SubView_b.o + OBJ_THREADS += TestThreads_SubView_c01.o TestThreads_SubView_c02.o TestThreads_SubView_c03.o + OBJ_THREADS += TestThreads_SubView_c04.o TestThreads_SubView_c05.o TestThreads_SubView_c06.o + OBJ_THREADS += TestThreads_SubView_c07.o TestThreads_SubView_c08.o TestThreads_SubView_c09.o + OBJ_THREADS += TestThreads_SubView_c10.o TestThreads_SubView_c11.o TestThreads_SubView_c12.o + OBJ_THREADS += TestThreads_Reductions.o TestThreads_Scan.o + OBJ_THREADS += TestThreads_Reductions_DeviceView.o + OBJ_THREADS += TestThreads_Reducers_a.o TestThreads_Reducers_b.o TestThreads_Reducers_c.o TestThreads_Reducers_d.o + OBJ_THREADS += TestThreads_Complex.o + OBJ_THREADS += TestThreads_AtomicOperations_int.o TestThreads_AtomicOperations_unsignedint.o TestThreads_AtomicOperations_longint.o + OBJ_THREADS += TestThreads_AtomicOperations_unsignedlongint.o TestThreads_AtomicOperations_longlongint.o TestThreads_AtomicOperations_double.o TestThreads_AtomicOperations_float.o + OBJ_THREADS += TestThreads_AtomicOperations_complexfloat.o TestThreads_AtomicOperations_complexdouble.o + OBJ_THREADS += TestThreads_AtomicViews.o TestThreads_Atomics.o + OBJ_THREADS += TestThreads_Team.o TestThreads_TeamScratch.o TestThreads_TeamTeamSize.o + OBJ_THREADS += TestThreads_TeamReductionScan.o + OBJ_THREADS += TestThreads_TeamVectorRange.o + OBJ_THREADS += TestThreads_Other.o + OBJ_THREADS += TestThreads_MDRange_a.o TestThreads_MDRange_b.o TestThreads_MDRange_c.o TestThreads_MDRange_d.o TestThreads_MDRange_e.o + OBJ_THREADS += TestThreads_LocalDeepCopy.o + + TARGETS += KokkosCore_UnitTest_Threads + + TEST_TARGETS += test-threads endif ifeq ($(KOKKOS_INTERNAL_USE_OPENMP), 1) - OBJ_OPENMP = UnitTestMainInit.o gtest-all.o - OBJ_OPENMP += TestOpenMP_Init.o - OBJ_OPENMP += TestOpenMP_SharedAlloc.o - OBJ_OPENMP += TestOpenMP_RangePolicy.o + OBJ_OPENMP = UnitTestMainInit.o gtest-all.o + OBJ_OPENMP += TestOpenMP_Init.o + OBJ_OPENMP += TestOpenMP_SharedAlloc.o + OBJ_OPENMP += TestOpenMP_RangePolicy.o OBJ_OPENMP += TestOpenMP_View_64bit.o - OBJ_OPENMP += TestOpenMP_ViewAPI_a.o TestOpenMP_ViewAPI_b.o TestOpenMP_ViewAPI_c.o TestOpenMP_ViewAPI_d.o TestOpenMP_ViewAPI_e.o - OBJ_OPENMP += TestOpenMP_ViewMapping_a.o TestOpenMP_ViewMapping_b.o TestOpenMP_ViewMapping_subview.o TestOpenMP_ViewLayoutStrideAssignment.o - OBJ_OPENMP += TestOpenMP_ViewOfClass.o - OBJ_OPENMP += TestOpenMP_SubView_a.o TestOpenMP_SubView_b.o - OBJ_OPENMP += TestOpenMP_SubView_c01.o TestOpenMP_SubView_c02.o TestOpenMP_SubView_c03.o - OBJ_OPENMP += TestOpenMP_SubView_c04.o TestOpenMP_SubView_c05.o TestOpenMP_SubView_c06.o - OBJ_OPENMP += TestOpenMP_SubView_c07.o TestOpenMP_SubView_c08.o TestOpenMP_SubView_c09.o - OBJ_OPENMP += TestOpenMP_SubView_c10.o TestOpenMP_SubView_c11.o TestOpenMP_SubView_c12.o - OBJ_OPENMP += TestOpenMP_SubView_c13.o - OBJ_OPENMP += TestOpenMP_Reductions.o TestOpenMP_Scan.o - OBJ_OPENMP += TestOpenMP_Reductions_DeviceView.o - OBJ_OPENMP += TestOpenMP_Reducers_a.o TestOpenMP_Reducers_b.o TestOpenMP_Reducers_c.o TestOpenMP_Reducers_d.o - OBJ_OPENMP += TestOpenMP_Complex.o - OBJ_OPENMP += TestOpenMP_AtomicOperations_int.o TestOpenMP_AtomicOperations_unsignedint.o TestOpenMP_AtomicOperations_longint.o - OBJ_OPENMP += TestOpenMP_AtomicOperations_unsignedlongint.o TestOpenMP_AtomicOperations_longlongint.o TestOpenMP_AtomicOperations_double.o TestOpenMP_AtomicOperations_float.o - OBJ_OPENMP += TestOpenMP_AtomicViews.o TestOpenMP_Atomics.o - OBJ_OPENMP += TestOpenMP_Team.o TestOpenMP_TeamScratch.o - OBJ_OPENMP += TestOpenMP_TeamReductionScan.o TestOpenMP_TeamTeamSize.o - OBJ_OPENMP += TestOpenMP_Other.o - OBJ_OPENMP += TestOpenMP_MDRange_a.o TestOpenMP_MDRange_b.o TestOpenMP_MDRange_c.o TestOpenMP_MDRange_d.o TestOpenMP_MDRange_e.o - OBJ_OPENMP += TestOpenMP_Crs.o - OBJ_OPENMP += TestOpenMP_Task.o TestOpenMP_WorkGraph.o - OBJ_OPENMP += TestOpenMP_UniqueToken.o - - TARGETS += KokkosCore_UnitTest_OpenMP + OBJ_OPENMP += TestOpenMP_ViewAPI_a.o TestOpenMP_ViewAPI_b.o TestOpenMP_ViewAPI_c.o TestOpenMP_ViewAPI_d.o TestOpenMP_ViewAPI_e.o + OBJ_OPENMP += TestOpenMP_DeepCopyAlignment.o + OBJ_OPENMP += TestOpenMP_ViewMapping_a.o TestOpenMP_ViewMapping_b.o TestOpenMP_ViewMapping_subview.o TestOpenMP_ViewLayoutStrideAssignment.o + OBJ_OPENMP += TestOpenMP_ViewOfClass.o + OBJ_OPENMP += TestOpenMP_SubView_a.o TestOpenMP_SubView_b.o + OBJ_OPENMP += TestOpenMP_SubView_c01.o TestOpenMP_SubView_c02.o TestOpenMP_SubView_c03.o + OBJ_OPENMP += TestOpenMP_SubView_c04.o TestOpenMP_SubView_c05.o TestOpenMP_SubView_c06.o + OBJ_OPENMP += TestOpenMP_SubView_c07.o TestOpenMP_SubView_c08.o TestOpenMP_SubView_c09.o + OBJ_OPENMP += TestOpenMP_SubView_c10.o TestOpenMP_SubView_c11.o TestOpenMP_SubView_c12.o + OBJ_OPENMP += TestOpenMP_SubView_c13.o + OBJ_OPENMP += TestOpenMP_Reductions.o TestOpenMP_Scan.o + OBJ_OPENMP += TestOpenMP_Reductions_DeviceView.o + OBJ_OPENMP += TestOpenMP_Reducers_a.o TestOpenMP_Reducers_b.o TestOpenMP_Reducers_c.o TestOpenMP_Reducers_d.o + OBJ_OPENMP += TestOpenMP_Complex.o + OBJ_OPENMP += TestOpenMP_AtomicOperations_int.o TestOpenMP_AtomicOperations_unsignedint.o TestOpenMP_AtomicOperations_longint.o + OBJ_OPENMP += TestOpenMP_AtomicOperations_unsignedlongint.o TestOpenMP_AtomicOperations_longlongint.o TestOpenMP_AtomicOperations_double.o TestOpenMP_AtomicOperations_float.o + OBJ_OPENMP += TestOpenMP_AtomicOperations_complexfloat.o TestOpenMP_AtomicOperations_complexdouble.o + OBJ_OPENMP += TestOpenMP_AtomicViews.o TestOpenMP_Atomics.o + OBJ_OPENMP += TestOpenMP_Team.o TestOpenMP_TeamScratch.o + OBJ_OPENMP += TestOpenMP_TeamReductionScan.o TestOpenMP_TeamTeamSize.o + OBJ_OPENMP += TestOpenMP_TeamVectorRange.o + OBJ_OPENMP += TestOpenMP_Other.o + OBJ_OPENMP += TestOpenMP_MDRange_a.o TestOpenMP_MDRange_b.o TestOpenMP_MDRange_c.o TestOpenMP_MDRange_d.o TestOpenMP_MDRange_e.o + OBJ_OPENMP += TestOpenMP_Crs.o + OBJ_OPENMP += TestOpenMP_Task.o TestOpenMP_WorkGraph.o + OBJ_OPENMP += TestOpenMP_UniqueToken.o + OBJ_OPENMP += TestOpenMP_LocalDeepCopy.o + + TARGETS += KokkosCore_UnitTest_OpenMP TARGETS += KokkosCore_UnitTest_OpenMPInterOp - TEST_TARGETS += test-openmp + TEST_TARGETS += test-openmp endif ifeq ($(KOKKOS_INTERNAL_USE_OPENMPTARGET), 1) - OBJ_OPENMPTARGET = UnitTestMainInit.o gtest-all.o - OBJ_OPENMPTARGET += TestOpenMPTarget_Init.o - #OBJ_OPENMPTARGET += TestOpenMPTarget_SharedAlloc.o - OBJ_OPENMPTARGET += TestOpenMPTarget_RangePolicy.o - OBJ_OPENMPTARGET += TestOpenMPTarget_ViewAPI_a.o TestOpenMPTarget_ViewAPI_b.o TestOpenMPTarget_ViewAPI_c.o TestOpenMPTarget_ViewAPI_d.o TestOpenMPTarget_ViewAPI_e.o #Some commented out code - OBJ_OPENMPTARGET += TestOpenMPTarget_ViewMapping_a.o - OBJ_OPENMPTARGET += TestOpenMPTarget_ViewMapping_b.o + OBJ_OPENMPTARGET = UnitTestMainInit.o gtest-all.o + OBJ_OPENMPTARGET += TestOpenMPTarget_Init.o + #OBJ_OPENMPTARGET += TestOpenMPTarget_SharedAlloc.o + OBJ_OPENMPTARGET += TestOpenMPTarget_RangePolicy.o + OBJ_OPENMPTARGET += TestOpenMPTarget_ViewAPI_a.o TestOpenMPTarget_ViewAPI_b.o TestOpenMPTarget_ViewAPI_c.o TestOpenMPTarget_ViewAPI_d.o TestOpenMPTarget_ViewAPI_e.o #Some commented out code + OBJ_OPENMPTARGET += TestOpenMPTarget_DeepCopyAlignment.o + OBJ_OPENMPTARGET += TestOpenMPTarget_ViewMapping_a.o + OBJ_OPENMPTARGET += TestOpenMPTarget_ViewMapping_b.o OBJ_OPENMPTARGET += TestOpenMPTarget_ViewMapping_subview.o - #OBJ_OPENMPTARGET += TestOpenMPTarget_ViewOfClass.o - OBJ_OPENMPTARGET += TestOpenMPTarget_SubView_a.o TestOpenMPTarget_SubView_b.o - #The following subview tests need something like UVM: - #OBJ_OPENMPTARGET += TestOpenMPTarget_SubView_c01.o TestOpenMPTarget_SubView_c02.o TestOpenMPTarget_SubView_c03.o - #OBJ_OPENMPTARGET += TestOpenMPTarget_SubView_c04.o TestOpenMPTarget_SubView_c05.o TestOpenMPTarget_SubView_c06.o - #OBJ_OPENMPTARGET += TestOpenMPTarget_SubView_c07.o TestOpenMPTarget_SubView_c08.o TestOpenMPTarget_SubView_c09.o - #OBJ_OPENMPTARGET += TestOpenMPTarget_SubView_c10.o TestOpenMPTarget_SubView_c11.o TestOpenMPTarget_SubView_c12.o - #OBJ_OPENMPTARGET += TestOpenMPTarget_Reductions.o # Need custom reductions - #OBJ_OPENMPTARGET += TestOpenMPTarget_Reducers_a.o TestOpenMPTarget_Reducers_b.o TestOpenMPTarget_Reducers_c.o TestOpenMPTarget_Reducers_d.o - #OBJ_OPENMPTARGET += TestOpenMPTarget_Scan.o - OBJ_OPENMPTARGET += TestOpenMPTarget_Complex.o - OBJ_OPENMPTARGET += TestOpenMPTarget_AtomicOperations_int.o TestOpenMPTarget_AtomicOperations_unsignedint.o TestOpenMPTarget_AtomicOperations_longint.o - OBJ_OPENMPTARGET += TestOpenMPTarget_AtomicOperations_unsignedlongint.o TestOpenMPTarget_AtomicOperations_longlongint.o TestOpenMPTarget_AtomicOperations_double.o TestOpenMPTarget_AtomicOperations_float.o - OBJ_OPENMPTARGET += TestOpenMPTarget_AtomicViews.o - OBJ_OPENMPTARGET += TestOpenMPTarget_Atomics.o # Commented Out Arbitrary Type Atomics - #OBJ_OPENMPTARGET += TestOpenMPTarget_Team.o # There is still a static function in this - #OBJ_OPENMPTARGET += TestOpenMPTarget_TeamScratch.o - #OBJ_OPENMPTARGET += TestOpenMPTarget_TeamReductionScan.o - #OBJ_OPENMPTARGET += TestOpenMPTarget_Other.o - #OBJ_OPENMPTARGET += TestOpenMPTarget_MDRange_a.o TestOpenMPTarget_MDRange_b.o TestOpenMPTarget_MDRange_c.o TestOpenMPTarget_MDRange_d.o TestOpenMPTarget_MDRange_d.e - #OBJ_OPENMPTARGET += TestOpenMPTarget_Task.o - - TARGETS += KokkosCore_UnitTest_OpenMPTarget - - TEST_TARGETS += test-openmptarget - + #OBJ_OPENMPTARGET += TestOpenMPTarget_ViewOfClass.o + OBJ_OPENMPTARGET += TestOpenMPTarget_SubView_a.o TestOpenMPTarget_SubView_b.o + #The following subview tests need something like UVM: + #OBJ_OPENMPTARGET += TestOpenMPTarget_SubView_c01.o TestOpenMPTarget_SubView_c02.o TestOpenMPTarget_SubView_c03.o + #OBJ_OPENMPTARGET += TestOpenMPTarget_SubView_c04.o TestOpenMPTarget_SubView_c05.o TestOpenMPTarget_SubView_c06.o + #OBJ_OPENMPTARGET += TestOpenMPTarget_SubView_c07.o TestOpenMPTarget_SubView_c08.o TestOpenMPTarget_SubView_c09.o + #OBJ_OPENMPTARGET += TestOpenMPTarget_SubView_c10.o TestOpenMPTarget_SubView_c11.o TestOpenMPTarget_SubView_c12.o + #OBJ_OPENMPTARGET += TestOpenMPTarget_Reductions.o # Need custom reductions + #OBJ_OPENMPTARGET += TestOpenMPTarget_Reducers_a.o TestOpenMPTarget_Reducers_b.o TestOpenMPTarget_Reducers_c.o TestOpenMPTarget_Reducers_d.o + #OBJ_OPENMPTARGET += TestOpenMPTarget_Scan.o + OBJ_OPENMPTARGET += TestOpenMPTarget_Complex.o + OBJ_OPENMPTARGET += TestOpenMPTarget_AtomicOperations_int.o TestOpenMPTarget_AtomicOperations_unsignedint.o TestOpenMPTarget_AtomicOperations_longint.o + OBJ_OPENMPTARGET += TestOpenMPTarget_AtomicOperations_unsignedlongint.o TestOpenMPTarget_AtomicOperations_longlongint.o TestOpenMPTarget_AtomicOperations_double.o TestOpenMPTarget_AtomicOperations_float.o + OBJ_OPENMPTARGET += TestOpenMPTarget_AtomicOperations_complexfloat.o TestOpenMPTarget_AtomicOperations_complexdouble.o + OBJ_OPENMPTARGET += TestOpenMPTarget_AtomicViews.o + OBJ_OPENMPTARGET += TestOpenMPTarget_Atomics.o # Commented Out Arbitrary Type Atomics + #OBJ_OPENMPTARGET += TestOpenMPTarget_Team.o # There is still a static function in this + #OBJ_OPENMPTARGET += TestOpenMPTarget_TeamScratch.o + #OBJ_OPENMPTARGET += TestOpenMPTarget_TeamReductionScan.o + #OBJ_OPENMPTARGET += TestOpenMPTarget_Other.o + #OBJ_OPENMPTARGET += TestOpenMPTarget_MDRange_a.o TestOpenMPTarget_MDRange_b.o TestOpenMPTarget_MDRange_c.o TestOpenMPTarget_MDRange_d.o TestOpenMPTarget_MDRange_d.e + #OBJ_OPENMPTARGET += TestOpenMPTarget_Task.o + + TARGETS += KokkosCore_UnitTest_OpenMPTarget + + TEST_TARGETS += test-openmptarget endif ifeq ($(KOKKOS_INTERNAL_USE_QTHREADS), 1) - OBJ_QTHREADS = TestQthreads_Other.o TestQthreads_Reductions.o TestQthreads_Atomics.o TestQthreads_Team.o - OBJ_QTHREADS += TestQthreads_SubView_a.o TestQthreads_SubView_b.o - OBJ_QTHREADS += TestQthreads_SubView_c01.o TestQthreads_SubView_c02.o TestQthreads_SubView_c03.o - OBJ_QTHREADS += TestQthreads_SubView_c04.o TestQthreads_SubView_c05.o TestQthreads_SubView_c06.o - OBJ_QTHREADS += TestQthreads_SubView_c07.o TestQthreads_SubView_c08.o TestQthreads_SubView_c09.o - OBJ_QTHREADS += TestQthreads_SubView_c10.o TestQthreads_SubView_c11.o TestQthreads_SubView_c12.o - OBJ_QTHREADS += TestQthreads_ViewAPI_a.o TestQthreads_ViewAPI_b.o TestQthreads_ViewAPI_c.o TestQthreads_ViewAPI_d.o TestQthreads_ViewAPI_e.o UnitTestMain.o gtest-all.o - TARGETS += KokkosCore_UnitTest_Qthreads - - OBJ_QTHREADS2 = UnitTestMainInit.o gtest-all.o - OBJ_QTHREADS2 += TestQthreads_Complex.o - TARGETS += KokkosCore_UnitTest_Qthreads2 - - TEST_TARGETS += test-qthreads + OBJ_QTHREADS = TestQthreads_Other.o TestQthreads_Reductions.o TestQthreads_Atomics.o TestQthreads_Team.o + OBJ_QTHREADS += TestQthreads_SubView_a.o TestQthreads_SubView_b.o + OBJ_QTHREADS += TestQthreads_SubView_c01.o TestQthreads_SubView_c02.o TestQthreads_SubView_c03.o + OBJ_QTHREADS += TestQthreads_SubView_c04.o TestQthreads_SubView_c05.o TestQthreads_SubView_c06.o + OBJ_QTHREADS += TestQthreads_SubView_c07.o TestQthreads_SubView_c08.o TestQthreads_SubView_c09.o + OBJ_QTHREADS += TestQthreads_SubView_c10.o TestQthreads_SubView_c11.o TestQthreads_SubView_c12.o + OBJ_QTHREADS += TestQthreads_ViewAPI_a.o TestQthreads_ViewAPI_b.o TestQthreads_ViewAPI_c.o TestQthreads_ViewAPI_d.o TestQthreads_ViewAPI_e.o UnitTestMain.o gtest-all.o + TARGETS += KokkosCore_UnitTest_Qthreads + + OBJ_QTHREADS2 = UnitTestMainInit.o gtest-all.o + OBJ_QTHREADS2 += TestQthreads_Complex.o + TARGETS += KokkosCore_UnitTest_Qthreads2 + + TEST_TARGETS += test-qthreads +endif + +ifeq ($(KOKKOS_INTERNAL_USE_HPX), 1) + OBJ_HPX = UnitTestMainInit.o gtest-all.o + OBJ_HPX += TestHPX_Init.o + OBJ_HPX += TestHPX_SharedAlloc.o + OBJ_HPX += TestHPX_RangePolicy.o + OBJ_HPX += TestHPX_View_64bit.o + OBJ_HPX += TestHPX_ViewAPI_a.o TestHPX_ViewAPI_b.o TestHPX_ViewAPI_c.o TestHPX_ViewAPI_d.o TestHPX_ViewAPI_e.o + OBJ_HPX += TestHPX_ViewMapping_a.o TestHPX_ViewMapping_b.o TestHPX_ViewMapping_subview.o + OBJ_HPX += TestHPX_ViewOfClass.o + OBJ_HPX += TestHPX_SubView_a.o TestHPX_SubView_b.o + OBJ_HPX += TestHPX_SubView_c01.o TestHPX_SubView_c02.o TestHPX_SubView_c03.o + OBJ_HPX += TestHPX_SubView_c04.o TestHPX_SubView_c05.o TestHPX_SubView_c06.o + OBJ_HPX += TestHPX_SubView_c07.o TestHPX_SubView_c08.o TestHPX_SubView_c09.o + OBJ_HPX += TestHPX_SubView_c10.o TestHPX_SubView_c11.o TestHPX_SubView_c12.o + OBJ_HPX += TestHPX_SubView_c13.o + OBJ_HPX += TestHPX_Reductions.o + OBJ_HPX += TestHPX_Scan.o + OBJ_HPX += TestHPX_Reducers_a.o TestHPX_Reducers_b.o TestHPX_Reducers_c.o TestHPX_Reducers_d.o + OBJ_HPX += TestHPX_Complex.o + OBJ_HPX += TestHPX_AtomicOperations_int.o TestHPX_AtomicOperations_unsignedint.o TestHPX_AtomicOperations_longint.o + OBJ_HPX += TestHPX_AtomicOperations_unsignedlongint.o TestHPX_AtomicOperations_longlongint.o TestHPX_AtomicOperations_double.o TestHPX_AtomicOperations_float.o + OBJ_HPX += TestHPX_AtomicViews.o TestHPX_Atomics.o + OBJ_HPX += TestHPX_Team.o + OBJ_HPX += TestHPX_TeamVectorRange.o + OBJ_HPX += TestHPX_TeamScratch.o + OBJ_HPX += TestHPX_TeamReductionScan.o + OBJ_HPX += TestHPX_Other.o + OBJ_HPX += TestHPX_MDRange_a.o TestHPX_MDRange_b.o TestHPX_MDRange_c.o TestHPX_MDRange_d.o TestHPX_MDRange_e.o + OBJ_HPX += TestHPX_Crs.o + OBJ_HPX += TestHPX_Task.o + OBJ_HPX += TestHPX_WorkGraph.o + OBJ_HPX += TestHPX_UniqueToken.o + + TARGETS += KokkosCore_UnitTest_HPX + TARGETS += KokkosCore_UnitTest_HPXInterOp + + TEST_TARGETS += test-hpx endif ifeq ($(KOKKOS_INTERNAL_USE_SERIAL), 1) - OBJ_SERIAL = UnitTestMainInit.o gtest-all.o - OBJ_SERIAL += TestSerial_Init.o - OBJ_SERIAL += TestSerial_SharedAlloc.o - OBJ_SERIAL += TestSerial_RangePolicy.o - OBJ_SERIAL += TestSerial_View_64bit.o - OBJ_SERIAL += TestSerial_ViewAPI_a.o TestSerial_ViewAPI_b.o TestSerial_ViewAPI_c.o TestSerial_ViewAPI_d.o TestSerial_ViewAPI_e.o - OBJ_SERIAL += TestSerial_ViewMapping_a.o TestSerial_ViewMapping_b.o TestSerial_ViewMapping_subview.o TestSerial_ViewLayoutStrideAssignment.o - OBJ_SERIAL += TestSerial_ViewOfClass.o - OBJ_SERIAL += TestSerial_SubView_a.o TestSerial_SubView_b.o - OBJ_SERIAL += TestSerial_SubView_c01.o TestSerial_SubView_c02.o TestSerial_SubView_c03.o - OBJ_SERIAL += TestSerial_SubView_c04.o TestSerial_SubView_c05.o TestSerial_SubView_c06.o - OBJ_SERIAL += TestSerial_SubView_c07.o TestSerial_SubView_c08.o TestSerial_SubView_c09.o - OBJ_SERIAL += TestSerial_SubView_c10.o TestSerial_SubView_c11.o TestSerial_SubView_c12.o - OBJ_SERIAL += TestSerial_SubView_c13.o - OBJ_SERIAL += TestSerial_Reductions.o TestSerial_Scan.o - OBJ_SERIAL += TestSerial_Reductions_DeviceView.o - OBJ_SERIAL += TestSerial_Reducers_a.o TestSerial_Reducers_b.o TestSerial_Reducers_c.o TestSerial_Reducers_d.o - OBJ_SERIAL += TestSerial_Complex.o - OBJ_SERIAL += TestSerial_AtomicOperations_int.o TestSerial_AtomicOperations_unsignedint.o TestSerial_AtomicOperations_longint.o - OBJ_SERIAL += TestSerial_AtomicOperations_unsignedlongint.o TestSerial_AtomicOperations_longlongint.o TestSerial_AtomicOperations_double.o TestSerial_AtomicOperations_float.o - OBJ_SERIAL += TestSerial_AtomicViews.o TestSerial_Atomics.o - OBJ_SERIAL += TestSerial_Team.o TestSerial_TeamScratch.o - OBJ_SERIAL += TestSerial_TeamReductionScan.o TestSerial_TeamTeamSize.o - OBJ_SERIAL += TestSerial_Other.o - #HCC_WORKAROUND - ifneq ($(KOKKOS_INTERNAL_COMPILER_HCC), 1) + OBJ_SERIAL = UnitTestMainInit.o gtest-all.o + OBJ_SERIAL += TestSerial_Init.o + OBJ_SERIAL += TestSerial_SharedAlloc.o + OBJ_SERIAL += TestSerial_RangePolicy.o + OBJ_SERIAL += TestSerial_View_64bit.o + OBJ_SERIAL += TestSerial_ViewAPI_a.o TestSerial_ViewAPI_b.o TestSerial_ViewAPI_c.o TestSerial_ViewAPI_d.o TestSerial_ViewAPI_e.o + OBJ_SERIAL += TestSerial_DeepCopyAlignment.o + OBJ_SERIAL += TestSerial_ViewMapping_a.o TestSerial_ViewMapping_b.o TestSerial_ViewMapping_subview.o TestSerial_ViewLayoutStrideAssignment.o + OBJ_SERIAL += TestSerial_ViewOfClass.o + OBJ_SERIAL += TestSerial_SubView_a.o TestSerial_SubView_b.o + OBJ_SERIAL += TestSerial_SubView_c01.o TestSerial_SubView_c02.o TestSerial_SubView_c03.o + OBJ_SERIAL += TestSerial_SubView_c04.o TestSerial_SubView_c05.o TestSerial_SubView_c06.o + OBJ_SERIAL += TestSerial_SubView_c07.o TestSerial_SubView_c08.o TestSerial_SubView_c09.o + OBJ_SERIAL += TestSerial_SubView_c10.o TestSerial_SubView_c11.o TestSerial_SubView_c12.o + OBJ_SERIAL += TestSerial_SubView_c13.o + OBJ_SERIAL += TestSerial_Reductions.o TestSerial_Scan.o + OBJ_SERIAL += TestSerial_Reductions_DeviceView.o + OBJ_SERIAL += TestSerial_Reducers_a.o TestSerial_Reducers_b.o TestSerial_Reducers_c.o TestSerial_Reducers_d.o + OBJ_SERIAL += TestSerial_Complex.o + OBJ_SERIAL += TestSerial_AtomicOperations_int.o TestSerial_AtomicOperations_unsignedint.o TestSerial_AtomicOperations_longint.o + OBJ_SERIAL += TestSerial_AtomicOperations_unsignedlongint.o TestSerial_AtomicOperations_longlongint.o TestSerial_AtomicOperations_double.o TestSerial_AtomicOperations_float.o + OBJ_SERIAL += TestSerial_AtomicOperations_complexfloat.o TestSerial_AtomicOperations_complexdouble.o + OBJ_SERIAL += TestSerial_AtomicViews.o TestSerial_Atomics.o + OBJ_SERIAL += TestSerial_Team.o TestSerial_TeamScratch.o + OBJ_SERIAL += TestSerial_TeamVectorRange.o + OBJ_SERIAL += TestSerial_TeamReductionScan.o TestSerial_TeamTeamSize.o + OBJ_SERIAL += TestSerial_Other.o + #HCC_WORKAROUND + ifneq ($(KOKKOS_INTERNAL_COMPILER_HCC), 1) OBJ_SERIAL += TestSerial_MDRange_a.o TestSerial_MDRange_b.o TestSerial_MDRange_c.o TestSerial_MDRange_d.o TestSerial_MDRange_e.o - endif - OBJ_SERIAL += TestSerial_Crs.o - OBJ_SERIAL += TestSerial_Task.o TestSerial_WorkGraph.o - - TARGETS += KokkosCore_UnitTest_Serial + endif + OBJ_SERIAL += TestSerial_Crs.o + OBJ_SERIAL += TestSerial_Task.o TestSerial_WorkGraph.o + OBJ_SERIAL += TestSerial_LocalDeepCopy.o + + TARGETS += KokkosCore_UnitTest_Serial - TEST_TARGETS += test-serial + TEST_TARGETS += test-serial endif OBJ_HWLOC = TestHWLOC.o UnitTestMain.o gtest-all.o @@ -298,10 +356,10 @@ TEST_TARGETS += test-host-barrier OBJ_DEFAULT = UnitTestMainInit.o gtest-all.o ifneq ($(KOKKOS_INTERNAL_USE_OPENMPTARGET), 1) ifneq ($(KOKKOS_INTERNAL_COMPILER_HCC), 1) - OBJ_DEFAULT += TestDefaultDeviceType.o - OBJ_DEFAULT += TestDefaultDeviceType_a1.o TestDefaultDeviceType_b1.o TestDefaultDeviceType_c1.o - OBJ_DEFAULT += TestDefaultDeviceType_a2.o TestDefaultDeviceType_b2.o TestDefaultDeviceType_c2.o - OBJ_DEFAULT += TestDefaultDeviceType_a3.o TestDefaultDeviceType_b3.o TestDefaultDeviceType_c3.o + OBJ_DEFAULT += TestDefaultDeviceType.o + OBJ_DEFAULT += TestDefaultDeviceType_a1.o TestDefaultDeviceType_b1.o TestDefaultDeviceType_c1.o + OBJ_DEFAULT += TestDefaultDeviceType_a2.o TestDefaultDeviceType_b2.o TestDefaultDeviceType_c2.o + OBJ_DEFAULT += TestDefaultDeviceType_a3.o TestDefaultDeviceType_b3.o TestDefaultDeviceType_c3.o OBJ_DEFAULT += TestDefaultDeviceType_d.o endif endif @@ -325,9 +383,11 @@ TEST_TARGETS += ${INITTESTS_TEST_TARGETS} KokkosCore_UnitTest_Cuda: $(OBJ_CUDA) $(KOKKOS_LINK_DEPENDS) $(LINK) $(EXTRA_PATH) $(OBJ_CUDA) $(KOKKOS_LIBS) $(LIB) $(KOKKOS_LDFLAGS) $(LDFLAGS) -o KokkosCore_UnitTest_Cuda -KokkosCore_UnitTest_CudaInterOp: UnitTestMain.o gtest-all.o TestCuda_InterOp.o - $(LINK) $(EXTRA_PATH) UnitTestMain.o gtest-all.o TestCuda_InterOp.o $(KOKKOS_LIBS) $(LIB) $(KOKKOS_LDFLAGS) $(LDFLAGS) -o KokkosCore_UnitTest_CudaInterOp - +KokkosCore_UnitTest_CudaInterOpInit: UnitTestMain.o gtest-all.o TestCuda_InterOp_Init.o $(KOKKOS_LINK_DEPENDS) + $(LINK) $(EXTRA_PATH) UnitTestMain.o gtest-all.o TestCuda_InterOp_Init.o $(KOKKOS_LIBS) $(LIB) $(KOKKOS_LDFLAGS) $(LDFLAGS) -o KokkosCore_UnitTest_CudaInterOpInit +KokkosCore_UnitTest_CudaInterOpStreams: UnitTestMain.o gtest-all.o TestCuda_InterOp_Streams.o $(KOKKOS_LINK_DEPENDS) + $(LINK) $(EXTRA_PATH) UnitTestMain.o gtest-all.o TestCuda_InterOp_Streams.o $(KOKKOS_LIBS) $(LIB) $(KOKKOS_LDFLAGS) $(LDFLAGS) -o KokkosCore_UnitTest_CudaInterOpStreams + KokkosCore_UnitTest_ROCm: $(OBJ_ROCM) $(KOKKOS_LINK_DEPENDS) $(LINK) $(EXTRA_PATH) $(OBJ_ROCM) $(KOKKOS_LIBS) $(LIB) $(KOKKOS_LDFLAGS) $(LDFLAGS) -o KokkosCore_UnitTest_ROCm @@ -337,7 +397,7 @@ KokkosCore_UnitTest_Threads: $(OBJ_THREADS) $(KOKKOS_LINK_DEPENDS) KokkosCore_UnitTest_OpenMP: $(OBJ_OPENMP) $(KOKKOS_LINK_DEPENDS) $(LINK) $(EXTRA_PATH) $(OBJ_OPENMP) $(KOKKOS_LIBS) $(LIB) $(KOKKOS_LDFLAGS) $(LDFLAGS) -o KokkosCore_UnitTest_OpenMP -KokkosCore_UnitTest_OpenMPInterOp: UnitTestMain.o gtest-all.o TestOpenMP_InterOp.o +KokkosCore_UnitTest_OpenMPInterOp: UnitTestMain.o gtest-all.o TestOpenMP_InterOp.o $(KOKKOS_LINK_DEPENDS) $(LINK) $(EXTRA_PATH) UnitTestMain.o gtest-all.o TestOpenMP_InterOp.o $(KOKKOS_LIBS) $(LIB) $(KOKKOS_LDFLAGS) $(LDFLAGS) -o KokkosCore_UnitTest_OpenMPInterOp KokkosCore_UnitTest_OpenMPTarget: $(OBJ_OPENMPTARGET) $(KOKKOS_LINK_DEPENDS) @@ -352,6 +412,12 @@ KokkosCore_UnitTest_Qthreads: $(OBJ_QTHREADS) $(KOKKOS_LINK_DEPENDS) KokkosCore_UnitTest_Qthreads2: $(OBJ_QTHREADS2) $(KOKKOS_LINK_DEPENDS) $(LINK) $(EXTRA_PATH) $(OBJ_QTHREADS2) $(KOKKOS_LIBS) $(LIB) $(KOKKOS_LDFLAGS) $(LDFLAGS) -o KokkosCore_UnitTest_Qthreads2 +KokkosCore_UnitTest_HPX: $(OBJ_HPX) $(KOKKOS_LINK_DEPENDS) + $(LINK) $(EXTRA_PATH) $(OBJ_HPX) $(KOKKOS_LIBS) $(LIB) $(KOKKOS_LDFLAGS) $(LDFLAGS) -o KokkosCore_UnitTest_HPX + +KokkosCore_UnitTest_HPXInterOp: UnitTestMain.o gtest-all.o TestHPX_InterOp.o $(KOKKOS_LINK_DEPENDS) + $(LINK) $(EXTRA_PATH) UnitTestMain.o gtest-all.o TestHPX_InterOp.o $(KOKKOS_LIBS) $(LIB) $(KOKKOS_LDFLAGS) $(LDFLAGS) -o KokkosCore_UnitTest_HPXInterOp + KokkosCore_UnitTest_HWLOC: $(OBJ_HWLOC) $(KOKKOS_LINK_DEPENDS) $(LINK) $(EXTRA_PATH) $(OBJ_HWLOC) $(KOKKOS_LIBS) $(LIB) $(KOKKOS_LDFLAGS) $(LDFLAGS) -o KokkosCore_UnitTest_HWLOC @@ -376,7 +442,8 @@ ${INITTESTS_TARGETS}: KokkosCore_UnitTest_DefaultDeviceTypeInit_%: TestDefaultDe test-cuda: KokkosCore_UnitTest_Cuda ./KokkosCore_UnitTest_Cuda - ./KokkosCore_UnitTest_CudaInterOp + ./KokkosCore_UnitTest_CudaInterOpInit + ./KokkosCore_UnitTest_CudaInterOpStreams test-rocm: KokkosCore_UnitTest_ROCm ./KokkosCore_UnitTest_ROCm @@ -398,6 +465,10 @@ test-qthreads: KokkosCore_UnitTest_Qthreads KokkosCore_UnitTest_Qthreads2 ./KokkosCore_UnitTest_Qthreads ./KokkosCore_UnitTest_Qthreads2 +test-hpx: KokkosCore_UnitTest_HPX + ./KokkosCore_UnitTest_HPX + ./KokkosCore_UnitTest_HPXInterOp + test-hwloc: KokkosCore_UnitTest_HWLOC ./KokkosCore_UnitTest_HWLOC diff --git a/lib/kokkos/core/unit_test/TestAtomic.hpp b/lib/kokkos/core/unit_test/TestAtomic.hpp index 58b63251156eee869b2cb036620539fa4d7d4592..ee93d5347037b39b98957fcfc2d398bb6290aa8b 100644 --- a/lib/kokkos/core/unit_test/TestAtomic.hpp +++ b/lib/kokkos/core/unit_test/TestAtomic.hpp @@ -211,13 +211,13 @@ T AddLoop( int loop ) { f_zero.data = data; Kokkos::parallel_for( 1, f_zero ); - execution_space::fence(); + execution_space().fence(); struct AddFunctor< T, execution_space > f_add; f_add.data = data; Kokkos::parallel_for( loop, f_add ); - execution_space::fence(); + execution_space().fence(); Kokkos::deep_copy( h_data, data ); T val = h_data(); @@ -226,7 +226,7 @@ T AddLoop( int loop ) { f_add_red.data = data; int dummy_result; Kokkos::parallel_reduce( loop, f_add_red , dummy_result ); - execution_space::fence(); + execution_space().fence(); return val; } @@ -298,12 +298,12 @@ T CASLoop( int loop ) { f_zero.data = data; Kokkos::parallel_for( 1, f_zero ); - execution_space::fence(); + execution_space().fence(); struct CASFunctor< T, execution_space > f_cas; f_cas.data = data; Kokkos::parallel_for( loop, f_cas ); - execution_space::fence(); + execution_space().fence(); Kokkos::deep_copy( h_data, data ); T val = h_data(); @@ -312,7 +312,7 @@ T CASLoop( int loop ) { f_cas_red.data = data; int dummy_result; Kokkos::parallel_reduce( loop, f_cas_red , dummy_result ); - execution_space::fence(); + execution_space().fence(); return val; } @@ -381,20 +381,20 @@ T ExchLoop( int loop ) { f_zero.data = data; Kokkos::parallel_for( 1, f_zero ); - execution_space::fence(); + execution_space().fence(); typename ZeroFunctor< T, execution_space >::type data2( "Data" ); typename ZeroFunctor< T, execution_space >::h_type h_data2( "HData" ); f_zero.data = data2; Kokkos::parallel_for( 1, f_zero ); - execution_space::fence(); + execution_space().fence(); struct ExchFunctor< T, execution_space > f_exch; f_exch.data = data; f_exch.data2 = data2; Kokkos::parallel_for( loop, f_exch ); - execution_space::fence(); + execution_space().fence(); Kokkos::deep_copy( h_data, data ); Kokkos::deep_copy( h_data2, data2 ); @@ -405,7 +405,7 @@ T ExchLoop( int loop ) { f_exch_red.data2 = data2; int dummy_result; Kokkos::parallel_reduce( loop, f_exch_red , dummy_result ); - execution_space::fence(); + execution_space().fence(); return val; } diff --git a/lib/kokkos/core/unit_test/TestAtomicOperations.hpp b/lib/kokkos/core/unit_test/TestAtomicOperations.hpp index d068c18d8710751dc572214a6df467799336c359..e043737e423809938c3e04efc38b12a009d9e8be 100644 --- a/lib/kokkos/core/unit_test/TestAtomicOperations.hpp +++ b/lib/kokkos/core/unit_test/TestAtomicOperations.hpp @@ -113,13 +113,13 @@ T MaxAtomic( T i0, T i1 ) { f_init.data = data; Kokkos::parallel_for( 1, f_init ); - execution_space::fence(); + execution_space().fence(); struct MaxFunctor< T, execution_space > f( i0, i1 ); f.data = data; Kokkos::parallel_for( 1, f ); - execution_space::fence(); + execution_space().fence(); Kokkos::deep_copy( h_data, data ); T val = h_data(); @@ -191,13 +191,13 @@ T MinAtomic( T i0, T i1 ) { f_init.data = data; Kokkos::parallel_for( 1, f_init ); - execution_space::fence(); + execution_space().fence(); struct MinFunctor< T, execution_space > f( i0, i1 ); f.data = data; Kokkos::parallel_for( 1, f ); - execution_space::fence(); + execution_space().fence(); Kokkos::deep_copy( h_data, data ); T val = h_data(); @@ -268,13 +268,13 @@ T IncAtomic( T i0 ) { f_init.data = data; Kokkos::parallel_for( 1, f_init ); - execution_space::fence(); + execution_space().fence(); struct IncFunctor< T, execution_space > f( i0 ); f.data = data; Kokkos::parallel_for( 1, f ); - execution_space::fence(); + execution_space().fence(); Kokkos::deep_copy( h_data, data ); T val = h_data(); @@ -345,13 +345,13 @@ T DecAtomic( T i0 ) { f_init.data = data; Kokkos::parallel_for( 1, f_init ); - execution_space::fence(); + execution_space().fence(); struct DecFunctor< T, execution_space > f( i0 ); f.data = data; Kokkos::parallel_for( 1, f ); - execution_space::fence(); + execution_space().fence(); Kokkos::deep_copy( h_data, data ); T val = h_data(); @@ -423,13 +423,13 @@ T MulAtomic( T i0, T i1 ) { f_init.data = data; Kokkos::parallel_for( 1, f_init ); - execution_space::fence(); + execution_space().fence(); struct MulFunctor< T, execution_space > f( i0, i1 ); f.data = data; Kokkos::parallel_for( 1, f ); - execution_space::fence(); + execution_space().fence(); Kokkos::deep_copy( h_data, data ); T val = h_data(); @@ -501,13 +501,13 @@ T DivAtomic( T i0, T i1 ) { f_init.data = data; Kokkos::parallel_for( 1, f_init ); - execution_space::fence(); + execution_space().fence(); struct DivFunctor< T, execution_space > f( i0, i1 ); f.data = data; Kokkos::parallel_for( 1, f ); - execution_space::fence(); + execution_space().fence(); Kokkos::deep_copy( h_data, data ); T val = h_data(); @@ -536,7 +536,9 @@ bool DivAtomicTest( T i0, T i1 ) bool passed = true; - if ( (resSerial-res)*(resSerial-res) > 1e-10 ) { + using std::abs; + using Kokkos::abs; + if ( abs( (resSerial-res) * 1.) > 1e-5 ) { passed = false; std::cout << "Loop<" @@ -579,13 +581,13 @@ T ModAtomic( T i0, T i1 ) { f_init.data = data; Kokkos::parallel_for( 1, f_init ); - execution_space::fence(); + execution_space().fence(); struct ModFunctor< T, execution_space > f( i0, i1 ); f.data = data; Kokkos::parallel_for( 1, f ); - execution_space::fence(); + execution_space().fence(); Kokkos::deep_copy( h_data, data ); T val = h_data(); @@ -657,13 +659,13 @@ T AndAtomic( T i0, T i1 ) { f_init.data = data; Kokkos::parallel_for( 1, f_init ); - execution_space::fence(); + execution_space().fence(); struct AndFunctor< T, execution_space > f( i0, i1 ); f.data = data; Kokkos::parallel_for( 1, f ); - execution_space::fence(); + execution_space().fence(); Kokkos::deep_copy( h_data, data ); T val = h_data(); @@ -735,13 +737,13 @@ T OrAtomic( T i0, T i1 ) { f_init.data = data; Kokkos::parallel_for( 1, f_init ); - execution_space::fence(); + execution_space().fence(); struct OrFunctor< T, execution_space > f( i0, i1 ); f.data = data; Kokkos::parallel_for( 1, f ); - execution_space::fence(); + execution_space().fence(); Kokkos::deep_copy( h_data, data ); T val = h_data(); @@ -813,13 +815,13 @@ T XorAtomic( T i0, T i1 ) { f_init.data = data; Kokkos::parallel_for( 1, f_init ); - execution_space::fence(); + execution_space().fence(); struct XorFunctor< T, execution_space > f( i0, i1 ); f.data = data; Kokkos::parallel_for( 1, f ); - execution_space::fence(); + execution_space().fence(); Kokkos::deep_copy( h_data, data ); T val = h_data(); @@ -891,13 +893,13 @@ T LShiftAtomic( T i0, T i1 ) { f_init.data = data; Kokkos::parallel_for( 1, f_init ); - execution_space::fence(); + execution_space().fence(); struct LShiftFunctor< T, execution_space > f( i0, i1 ); f.data = data; Kokkos::parallel_for( 1, f ); - execution_space::fence(); + execution_space().fence(); Kokkos::deep_copy( h_data, data ); T val = h_data(); @@ -969,13 +971,13 @@ T RShiftAtomic( T i0, T i1 ) { f_init.data = data; Kokkos::parallel_for( 1, f_init ); - execution_space::fence(); + execution_space().fence(); struct RShiftFunctor< T, execution_space > f( i0, i1 ); f.data = data; Kokkos::parallel_for( 1, f ); - execution_space::fence(); + execution_space().fence(); Kokkos::deep_copy( h_data, data ); T val = h_data(); diff --git a/lib/kokkos/core/unit_test/TestAtomicOperations_complexdouble.hpp b/lib/kokkos/core/unit_test/TestAtomicOperations_complexdouble.hpp new file mode 100644 index 0000000000000000000000000000000000000000..a8474d895222e95b400655a5dc6f6a6314ce7c4a --- /dev/null +++ b/lib/kokkos/core/unit_test/TestAtomicOperations_complexdouble.hpp @@ -0,0 +1,57 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include + +namespace Test { +TEST_F( TEST_CATEGORY , atomic_operations_complexdouble ) +{ + const int start = 1; // Avoid zero for division. + const int end = 11; + for ( int i = start; i < end; ++i ) + { + ASSERT_TRUE( ( TestAtomicOperations::MulAtomicTest< Kokkos::complex, TEST_EXECSPACE >( start , end - i) ) ); + ASSERT_TRUE( ( TestAtomicOperations::DivAtomicTest< Kokkos::complex, TEST_EXECSPACE >( start , end - i) ) ); + } +} +} diff --git a/lib/kokkos/core/unit_test/TestAtomicOperations_complexfloat.hpp b/lib/kokkos/core/unit_test/TestAtomicOperations_complexfloat.hpp new file mode 100644 index 0000000000000000000000000000000000000000..961418e675749064bae6c38a728e68937a0ed082 --- /dev/null +++ b/lib/kokkos/core/unit_test/TestAtomicOperations_complexfloat.hpp @@ -0,0 +1,57 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include + +namespace Test { +TEST_F( TEST_CATEGORY , atomic_operations_complexfloat ) +{ + const int start = 1; // Avoid zero for division. + const int end = 11; + for ( int i = start; i < end; ++i ) + { + ASSERT_TRUE( ( TestAtomicOperations::MulAtomicTest< Kokkos::complex, TEST_EXECSPACE >( start , end - i) ) ); + ASSERT_TRUE( ( TestAtomicOperations::DivAtomicTest< Kokkos::complex, TEST_EXECSPACE >( start , end - i) ) ); + } +} +} diff --git a/lib/kokkos/core/unit_test/TestCXX11.hpp b/lib/kokkos/core/unit_test/TestCXX11.hpp index 8a158e2667e5fbd68a233e6e3502a1f8f8bf9c4a..542b4a1912f4701ca37ff8a47a641fe5c255fc34 100644 --- a/lib/kokkos/core/unit_test/TestCXX11.hpp +++ b/lib/kokkos/core/unit_test/TestCXX11.hpp @@ -235,6 +235,7 @@ double ReduceTestFunctor() { else { Kokkos::parallel_reduce( policy_type( 25, Kokkos::AUTO ), FunctorReduceTest< DeviceType >( a ), unmanaged_result( & result ) ); } + Kokkos::fence(); return result; } @@ -281,6 +282,7 @@ double ReduceTestLambda() { } }, unmanaged_result( & result ) ); } + Kokkos::fence(); return result; } diff --git a/lib/kokkos/core/unit_test/TestCompilerMacros.hpp b/lib/kokkos/core/unit_test/TestCompilerMacros.hpp index e6b5c48d3d790084227a6abd66e9b3a7022d114c..07c332a9ae226d86b1e4bd084ebfb7c05934abd2 100644 --- a/lib/kokkos/core/unit_test/TestCompilerMacros.hpp +++ b/lib/kokkos/core/unit_test/TestCompilerMacros.hpp @@ -102,7 +102,7 @@ bool Test() { AddFunctor< DeviceType > f( a, b ); Kokkos::parallel_for( 1024, f ); - DeviceType::fence(); + DeviceType().fence(); return true; } diff --git a/lib/kokkos/core/unit_test/TestDeepCopy.hpp b/lib/kokkos/core/unit_test/TestDeepCopy.hpp new file mode 100644 index 0000000000000000000000000000000000000000..aebf263290b78c7f08e4d9af72fa10b00221820a --- /dev/null +++ b/lib/kokkos/core/unit_test/TestDeepCopy.hpp @@ -0,0 +1,167 @@ +#include + +namespace Test { + +namespace Impl { +template +struct TestDeepCopy { + + typedef Kokkos::View a_base_t; + typedef Kokkos::View b_base_t; + typedef Kokkos::View a_char_t; + typedef Kokkos::View b_char_t; + + typedef Kokkos::RangePolicy policyA_t; + typedef Kokkos::RangePolicy policyB_t; + + static void reset_a_copy_and_b(Kokkos::View a_char_copy, Kokkos::View b_char) { + const int N = b_char.extent(0); + Kokkos::parallel_for("TestDeepCopy: FillA_copy",policyA_t(0,N), KOKKOS_LAMBDA (const int& i) { + a_char_copy(i) = char(0); + }); + Kokkos::parallel_for("TestDeepCopy: FillB",policyB_t(0,N), KOKKOS_LAMBDA (const int& i) { + b_char(i) = char(0); + }); + } + + static int compare_equal(Kokkos::View a_char_copy, Kokkos::View a_char) { + const int N = a_char.extent(0); + int errors; + Kokkos::parallel_reduce("TestDeepCopy: FillA_copy",policyA_t(0,N), KOKKOS_LAMBDA (const int& i, int& lsum) { + if(a_char_copy(i) != a_char(i)) lsum++; + },errors); + return errors; + } + + static void run_test(int num_bytes) { + a_base_t a_base("test_space_to_space",(num_bytes+128)/8); + a_base_t a_base_copy("test_space_to_space",(num_bytes+128)/8); + Kokkos::View b_base("test_space_to_space",(num_bytes+128)/8); + + Kokkos::View a_char((char*) a_base.data(),a_base.extent(0)*8); + Kokkos::View a_char_copy((char*) a_base_copy.data(),a_base.extent(0)*8); + Kokkos::View b_char((char*) b_base.data(),b_base.extent(0)*8); + + Kokkos::parallel_for("TestDeepCopy: FillA",policyA_t(0,a_char.extent(0)), KOKKOS_LAMBDA (const int& i) { + a_char(i) = static_cast(i%97)+1; + }); + + reset_a_copy_and_b(a_char_copy, b_char); + + { + int check = compare_equal(a_char_copy,a_char); + ASSERT_EQ( check, a_char.extent(0) ); + } + + // (a.data()%8, (a.data()+a.extent(0))%8, b.data()%8, (b.data()+b.extent(0))%8 + // (0,0,0,0) + { + int a_begin = 0; + int a_end = 0; + int b_begin = 0; + int b_end = 0; + auto a = Kokkos::subview(a_char,std::pair(a_begin,a_char.extent(0)-a_end)); + auto b = Kokkos::subview(b_char,std::pair(b_begin,b_char.extent(0)-b_end)); + auto a_copy = Kokkos::subview(a_char_copy,std::pair(a_begin,a_char_copy.extent(0)-a_end)); + Kokkos::deep_copy(b,a); + Kokkos::deep_copy(a_copy,b); + int check = compare_equal(a_copy,a); + ASSERT_EQ( check, 0 ); + } + + { + int a_begin = 0; + int a_end = 5; + int b_begin = 0; + int b_end = 5; + auto a = Kokkos::subview(a_char,std::pair(a_begin,a_char.extent(0)-a_end)); + auto b = Kokkos::subview(b_char,std::pair(b_begin,b_char.extent(0)-b_end)); + auto a_copy = Kokkos::subview(a_char_copy,std::pair(a_begin,a_char_copy.extent(0)-a_end)); + Kokkos::deep_copy(b,a); + Kokkos::deep_copy(a_copy,b); + int check = compare_equal(a_copy,a); + ASSERT_EQ( check, 0 ); + } + + { + int a_begin = 3; + int a_end = 0; + int b_begin = 3; + int b_end = 0; + auto a = Kokkos::subview(a_char,std::pair(a_begin,a_char.extent(0)-a_end)); + auto b = Kokkos::subview(b_char,std::pair(b_begin,b_char.extent(0)-b_end)); + auto a_copy = Kokkos::subview(a_char_copy,std::pair(a_begin,a_char_copy.extent(0)-a_end)); + Kokkos::deep_copy(b,a); + Kokkos::deep_copy(a_copy,b); + int check = compare_equal(a_copy,a); + ASSERT_EQ( check, 0 ); + } + + { + int a_begin = 3; + int a_end = 6; + int b_begin = 3; + int b_end = 6; + auto a = Kokkos::subview(a_char,std::pair(a_begin,a_char.extent(0)-a_end)); + auto b = Kokkos::subview(b_char,std::pair(b_begin,b_char.extent(0)-b_end)); + auto a_copy = Kokkos::subview(a_char_copy,std::pair(a_begin,a_char_copy.extent(0)-a_end)); + Kokkos::deep_copy(b,a); + Kokkos::deep_copy(a_copy,b); + int check = compare_equal(a_copy,a); + ASSERT_EQ( check, 0 ); + } + + { + int a_begin = 5; + int a_end = 4; + int b_begin = 3; + int b_end = 6; + auto a = Kokkos::subview(a_char,std::pair(a_begin,a_char.extent(0)-a_end)); + auto b = Kokkos::subview(b_char,std::pair(b_begin,b_char.extent(0)-b_end)); + auto a_copy = Kokkos::subview(a_char_copy,std::pair(a_begin,a_char_copy.extent(0)-a_end)); + Kokkos::deep_copy(b,a); + Kokkos::deep_copy(a_copy,b); + int check = compare_equal(a_copy,a); + ASSERT_EQ( check, 0 ); + } + + { + int a_begin = 0; + int a_end = 8; + int b_begin = 2; + int b_end = 6; + auto a = Kokkos::subview(a_char,std::pair(a_begin,a_char.extent(0)-a_end)); + auto b = Kokkos::subview(b_char,std::pair(b_begin,b_char.extent(0)-b_end)); + auto a_copy = Kokkos::subview(a_char_copy,std::pair(a_begin,a_char_copy.extent(0)-a_end)); + Kokkos::deep_copy(b,a); + Kokkos::deep_copy(a_copy,b); + int check = compare_equal(a_copy,a); + ASSERT_EQ( check, 0 ); + } + + { + int a_begin = 2; + int a_end = 6; + int b_begin = 0; + int b_end = 8; + auto a = Kokkos::subview(a_char,std::pair(a_begin,a_char.extent(0)-a_end)); + auto b = Kokkos::subview(b_char,std::pair(b_begin,b_char.extent(0)-b_end)); + auto a_copy = Kokkos::subview(a_char_copy,std::pair(a_begin,a_char_copy.extent(0)-a_end)); + Kokkos::deep_copy(b,a); + Kokkos::deep_copy(a_copy,b); + int check = compare_equal(a_copy,a); + ASSERT_EQ( check, 0 ); + } + + } +}; +} + +TEST_F( TEST_CATEGORY, deep_copy_alignment ) +{ + { Impl::TestDeepCopy< TEST_EXECSPACE::memory_space , TEST_EXECSPACE::memory_space >::run_test( 100000 ); } + { Impl::TestDeepCopy< Kokkos::HostSpace , TEST_EXECSPACE::memory_space >::run_test( 100000 ); } + { Impl::TestDeepCopy< TEST_EXECSPACE::memory_space , Kokkos::HostSpace >::run_test( 100000 ); } +} + +} diff --git a/lib/kokkos/core/unit_test/TestDefaultDeviceTypeInit.hpp b/lib/kokkos/core/unit_test/TestDefaultDeviceTypeInit.hpp index 1e1418fcbfb0cd9c4d252a2ae9de47c2feb36e6f..1261948f87662b8146d4cc37c05c4fd58b194516 100644 --- a/lib/kokkos/core/unit_test/TestDefaultDeviceTypeInit.hpp +++ b/lib/kokkos/core/unit_test/TestDefaultDeviceTypeInit.hpp @@ -222,6 +222,14 @@ void check_correct_initialization( const Kokkos::InitArguments & argstruct ) { expected_nthreads = 1; } #endif + +#ifdef KOKKOS_ENABLE_HPX + // HPX uses all cores on machine by default. Skip this test. + if ( std::is_same< Kokkos::DefaultExecutionSpace, Kokkos::Experimental::HPX >::value || + std::is_same< Kokkos::DefaultHostExecutionSpace, Kokkos::Experimental::HPX >::value ) { + return; + } +#endif } int expected_numa = argstruct.num_numa; diff --git a/lib/kokkos/core/unit_test/TestLocalDeepCopy.hpp b/lib/kokkos/core/unit_test/TestLocalDeepCopy.hpp new file mode 100644 index 0000000000000000000000000000000000000000..31bda530a5020c7a9b7c8a49aae369cbe485b2bb --- /dev/null +++ b/lib/kokkos/core/unit_test/TestLocalDeepCopy.hpp @@ -0,0 +1,904 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include + +#include +#include +#include +#include + +#include + +namespace Test { + + template + void impl_test_local_deepcopy_teampolicy_rank_1 (const int N) { + + // Allocate matrices on device. + ViewType A( "A", N, N, N, N, N, N, N, N ); + ViewType B( "B", N, N, N, N, N, N, N, N ); + + // Create host mirrors of device views. + typename ViewType::HostMirror h_A = Kokkos::create_mirror_view( A ); + typename ViewType::HostMirror h_B = Kokkos::create_mirror_view( B ); + + // Initialize A matrix. + auto subA = Kokkos::subview(A, 1, 1, 1, 1, 1, 1, Kokkos::ALL(), Kokkos::ALL()); + Kokkos::deep_copy( subA, 10.0 ); + + typedef Kokkos::TeamPolicy team_policy; + typedef typename Kokkos::TeamPolicy::member_type member_type; + + //Deep Copy + Kokkos::parallel_for( team_policy( N, Kokkos::AUTO ), KOKKOS_LAMBDA ( const member_type &teamMember ) { + int lid = teamMember.league_rank();// returns a number between 0 and N + auto subSrc = Kokkos::subview(A, 1, 1, 1, 1, 1, 1, lid, Kokkos::ALL()); + auto subDst = Kokkos::subview(B, 1, 1, 1, 1, 1, 1, lid, Kokkos::ALL()); + Kokkos::Experimental::local_deep_copy(teamMember,subDst,subSrc); + }); + + Kokkos::deep_copy( h_A, A ); + Kokkos::deep_copy( h_B, B ); + + bool test = true; + for(size_t i=0; i + void impl_test_local_deepcopy_teampolicy_rank_2 (const int N) { + + // Allocate matrices on device. + ViewType A( "A", N, N, N, N, N, N, N, N ); + ViewType B( "B", N, N, N, N, N, N, N, N ); + + // Create host mirrors of device views. + typename ViewType::HostMirror h_A = Kokkos::create_mirror_view( A ); + typename ViewType::HostMirror h_B = Kokkos::create_mirror_view( B ); + + // Initialize A matrix. + auto subA = Kokkos::subview(A, 1, 1, 1, 1, 1, Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL()); + Kokkos::deep_copy( subA, 10.0 ); + + typedef Kokkos::TeamPolicy team_policy; + typedef typename Kokkos::TeamPolicy::member_type member_type; + + //Deep Copy + Kokkos::parallel_for( team_policy( N, Kokkos::AUTO ), KOKKOS_LAMBDA ( const member_type &teamMember ) { + int lid = teamMember.league_rank();// returns a number between 0 and N + auto subSrc = Kokkos::subview(A, 1, 1, 1, 1, 1, lid, Kokkos::ALL(), Kokkos::ALL()); + auto subDst = Kokkos::subview(B, 1, 1, 1, 1, 1, lid, Kokkos::ALL(), Kokkos::ALL()); + Kokkos::Experimental::local_deep_copy(teamMember,subDst,subSrc); + }); + + Kokkos::deep_copy( h_A, A ); + Kokkos::deep_copy( h_B, B ); + + bool test = true; + for(size_t i=0; i + void impl_test_local_deepcopy_teampolicy_rank_3 (const int N) { + + // Allocate matrices on device. + ViewType A( "A", N, N, N, N, N, N, N, N ); + ViewType B( "B", N, N, N, N, N, N, N, N ); + + // Create host mirrors of device views. + typename ViewType::HostMirror h_A = Kokkos::create_mirror_view( A ); + typename ViewType::HostMirror h_B = Kokkos::create_mirror_view( B ); + + // Initialize A matrix. + auto subA = Kokkos::subview(A, 1, 1, 1, 1, Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL()); + Kokkos::deep_copy( subA, 10.0 ); + + typedef Kokkos::TeamPolicy team_policy; + typedef typename Kokkos::TeamPolicy::member_type member_type; + + //Deep Copy + Kokkos::parallel_for( team_policy( N, Kokkos::AUTO ), KOKKOS_LAMBDA ( const member_type &teamMember ) { + int lid = teamMember.league_rank();// returns a number between 0 and N + auto subSrc = Kokkos::subview(A, 1, 1, 1, 1, lid, Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL()); + auto subDst = Kokkos::subview(B, 1, 1, 1, 1, lid, Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL()); + Kokkos::Experimental::local_deep_copy(teamMember,subDst,subSrc); + }); + + Kokkos::deep_copy( h_A, A ); + Kokkos::deep_copy( h_B, B ); + + bool test = true; + for(size_t i=0; i + void impl_test_local_deepcopy_teampolicy_rank_4 (const int N) { + + // Allocate matrices on device. + ViewType A( "A", N, N, N, N, N, N, N, N ); + ViewType B( "B", N, N, N, N, N, N, N, N ); + + // Create host mirrors of device views. + typename ViewType::HostMirror h_A = Kokkos::create_mirror_view( A ); + typename ViewType::HostMirror h_B = Kokkos::create_mirror_view( B ); + + // Initialize A matrix. + auto subA = Kokkos::subview(A, 1, 1, 1, Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL()); + Kokkos::deep_copy( subA, 10.0 ); + + typedef Kokkos::TeamPolicy team_policy; + typedef typename Kokkos::TeamPolicy::member_type member_type; + + //Deep Copy + Kokkos::parallel_for( team_policy( N, Kokkos::AUTO ), KOKKOS_LAMBDA ( const member_type &teamMember ) { + int lid = teamMember.league_rank();// returns a number between 0 and N + auto subSrc = Kokkos::subview(A, 1, 1, 1, lid, Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL()); + auto subDst = Kokkos::subview(B, 1, 1, 1, lid, Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL()); + Kokkos::Experimental::local_deep_copy(teamMember,subDst,subSrc); + }); + + Kokkos::deep_copy( h_A, A ); + Kokkos::deep_copy( h_B, B ); + + bool test = true; + for(size_t i=0; i + void impl_test_local_deepcopy_teampolicy_rank_5 (const int N) { + + // Allocate matrices on device. + ViewType A( "A", N, N, N, N, N, N, N, N ); + ViewType B( "B", N, N, N, N, N, N, N, N ); + + // Create host mirrors of device views. + typename ViewType::HostMirror h_A = Kokkos::create_mirror_view( A ); + typename ViewType::HostMirror h_B = Kokkos::create_mirror_view( B ); + + // Initialize A matrix. + auto subA = Kokkos::subview(A, 1, 1, Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL()); + Kokkos::deep_copy( subA, 10.0 ); + + typedef Kokkos::TeamPolicy team_policy; + typedef typename Kokkos::TeamPolicy::member_type member_type; + + //Deep Copy + Kokkos::parallel_for( team_policy( N, Kokkos::AUTO ), KOKKOS_LAMBDA ( const member_type &teamMember ) { + int lid = teamMember.league_rank();// returns a number between 0 and N + auto subSrc = Kokkos::subview(A, 1, 1, lid, Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL()); + auto subDst = Kokkos::subview(B, 1, 1, lid, Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL()); + Kokkos::Experimental::local_deep_copy(teamMember,subDst,subSrc); + }); + + Kokkos::deep_copy( h_A, A ); + Kokkos::deep_copy( h_B, B ); + + bool test = true; + for(size_t i=0; i + void impl_test_local_deepcopy_teampolicy_rank_6 (const int N) { + + // Allocate matrices on device. + ViewType A( "A", N, N, N, N, N, N, N, N ); + ViewType B( "B", N, N, N, N, N, N, N, N ); + + // Create host mirrors of device views. + typename ViewType::HostMirror h_A = Kokkos::create_mirror_view( A ); + typename ViewType::HostMirror h_B = Kokkos::create_mirror_view( B ); + + // Initialize A matrix. + auto subA = Kokkos::subview(A, 1, Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL()); + Kokkos::deep_copy( subA, 10.0 ); + + typedef Kokkos::TeamPolicy team_policy; + typedef typename Kokkos::TeamPolicy::member_type member_type; + + //Deep Copy + Kokkos::parallel_for( team_policy( N, Kokkos::AUTO ), KOKKOS_LAMBDA ( const member_type &teamMember ) { + int lid = teamMember.league_rank();// returns a number between 0 and N + auto subSrc = Kokkos::subview(A, 1, lid, Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL()); + auto subDst = Kokkos::subview(B, 1, lid, Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL()); + Kokkos::Experimental::local_deep_copy(teamMember,subDst,subSrc); + }); + + Kokkos::deep_copy( h_A, A ); + Kokkos::deep_copy( h_B, B ); + + bool test = true; + for(size_t i=0; i + void impl_test_local_deepcopy_teampolicy_rank_7 (const int N) { + + // Allocate matrices on device. + ViewType A( "A", N, N, N, N, N, N, N, N ); + ViewType B( "B", N, N, N, N, N, N, N, N ); + + // Create host mirrors of device views. + typename ViewType::HostMirror h_A = Kokkos::create_mirror_view( A ); + typename ViewType::HostMirror h_B = Kokkos::create_mirror_view( B ); + + // Initialize A matrix. + Kokkos::deep_copy( A, 10.0 ); + + typedef Kokkos::TeamPolicy team_policy; + typedef typename Kokkos::TeamPolicy::member_type member_type; + + //Deep Copy + Kokkos::parallel_for( team_policy( N, Kokkos::AUTO ), KOKKOS_LAMBDA ( const member_type &teamMember ) { + int lid = teamMember.league_rank();// returns a number between 0 and N + auto subSrc = Kokkos::subview(A, lid, Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL()); + auto subDst = Kokkos::subview(B, lid, Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL()); + Kokkos::Experimental::local_deep_copy(teamMember,subDst,subSrc); + }); + + Kokkos::deep_copy( h_A, A ); + Kokkos::deep_copy( h_B, B ); + + bool test = true; + for(size_t i=0; i + void impl_test_local_deepcopy_rangepolicy_rank_1 (const int N) { + + // Allocate matrices on device. + ViewType A( "A", N, N, N, N, N, N, N, N ); + ViewType B( "B", N, N, N, N, N, N, N, N ); + + // Create host mirrors of device views. + typename ViewType::HostMirror h_A = Kokkos::create_mirror_view( A ); + typename ViewType::HostMirror h_B = Kokkos::create_mirror_view( B ); + + // Initialize A matrix. + auto subA = Kokkos::subview(A, 1, 1, 1, 1, 1, 1, Kokkos::ALL(), Kokkos::ALL()); + Kokkos::deep_copy( subA, 10.0 ); + + //Deep Copy + Kokkos::parallel_for( Kokkos::RangePolicy(0,N), KOKKOS_LAMBDA ( const int& i ) { + auto subSrc = Kokkos::subview(A, 1, 1, 1, 1, 1, 1, i, Kokkos::ALL()); + auto subDst = Kokkos::subview(B, 1, 1, 1, 1, 1, 1, i, Kokkos::ALL()); + Kokkos::Experimental::local_deep_copy(subDst,subSrc); + }); + + Kokkos::deep_copy( h_A, A ); + Kokkos::deep_copy( h_B, B ); + + bool test = true; + for(size_t i=0; i(0,N), KOKKOS_LAMBDA ( const int& i ) { + auto subDst = Kokkos::subview(B, 1, 1, 1, 1, 1, 1, i, Kokkos::ALL()); + Kokkos::Experimental::local_deep_copy(subDst,20.0); + }); + + Kokkos::deep_copy( h_B, B ); + + double sum_all = 0.0; + for(size_t i=0; i + void impl_test_local_deepcopy_rangepolicy_rank_2 (const int N) { + + // Allocate matrices on device. + ViewType A( "A", N, N, N, N, N, N, N, N ); + ViewType B( "B", N, N, N, N, N, N, N, N ); + + // Create host mirrors of device views. + typename ViewType::HostMirror h_A = Kokkos::create_mirror_view( A ); + typename ViewType::HostMirror h_B = Kokkos::create_mirror_view( B ); + + // Initialize A matrix. + auto subA = Kokkos::subview(A, 1, 1, 1, 1, 1, Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL()); + Kokkos::deep_copy( subA, 10.0 ); + + //Deep Copy + Kokkos::parallel_for( Kokkos::RangePolicy(0,N), KOKKOS_LAMBDA ( const int& i ) { + auto subSrc = Kokkos::subview(A, 1, 1, 1, 1, 1, i, Kokkos::ALL(), Kokkos::ALL()); + auto subDst = Kokkos::subview(B, 1, 1, 1, 1, 1, i, Kokkos::ALL(), Kokkos::ALL()); + Kokkos::Experimental::local_deep_copy(subDst,subSrc); + }); + + Kokkos::deep_copy( h_A, A ); + Kokkos::deep_copy( h_B, B ); + + bool test = true; + for(size_t i=0; i(0,N), KOKKOS_LAMBDA ( const int& i ) { + auto subDst = Kokkos::subview(B, 1, 1, 1, 1, 1, i, Kokkos::ALL(), Kokkos::ALL()); + Kokkos::Experimental::local_deep_copy(subDst,20.0); + }); + + Kokkos::deep_copy( h_B, B ); + + double sum_all = 0.0; + for(size_t i=0; i + void impl_test_local_deepcopy_rangepolicy_rank_3 (const int N) { + + // Allocate matrices on device. + ViewType A( "A", N, N, N, N, N, N, N, N ); + ViewType B( "B", N, N, N, N, N, N, N, N ); + + // Create host mirrors of device views. + typename ViewType::HostMirror h_A = Kokkos::create_mirror_view( A ); + typename ViewType::HostMirror h_B = Kokkos::create_mirror_view( B ); + + // Initialize A matrix. + auto subA = Kokkos::subview(A, 1, 1, 1, 1, Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL()); + Kokkos::deep_copy( subA, 10.0 ); + + //Deep Copy + Kokkos::parallel_for( Kokkos::RangePolicy(0,N), KOKKOS_LAMBDA ( const int& i ) { + auto subSrc = Kokkos::subview(A, 1, 1, 1, 1, i, Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL()); + auto subDst = Kokkos::subview(B, 1, 1, 1, 1, i, Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL()); + Kokkos::Experimental::local_deep_copy(subDst,subSrc); + }); + + Kokkos::deep_copy( h_A, A ); + Kokkos::deep_copy( h_B, B ); + + bool test = true; + for(size_t i=0; i(0,N), KOKKOS_LAMBDA ( const int& i ) { + auto subDst = Kokkos::subview(B, 1, 1, 1, 1, i, Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL()); + Kokkos::Experimental::local_deep_copy(subDst,20.0); + }); + + Kokkos::deep_copy( h_B, B ); + + double sum_all = 0.0; + for(size_t i=0; i + void impl_test_local_deepcopy_rangepolicy_rank_4 (const int N) { + + // Allocate matrices on device. + ViewType A( "A", N, N, N, N, N, N, N, N ); + ViewType B( "B", N, N, N, N, N, N, N, N ); + + // Create host mirrors of device views. + typename ViewType::HostMirror h_A = Kokkos::create_mirror_view( A ); + typename ViewType::HostMirror h_B = Kokkos::create_mirror_view( B ); + + // Initialize A matrix. + auto subA = Kokkos::subview(A, 1, 1, 1, Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL()); + Kokkos::deep_copy( subA, 10.0 ); + + //Deep Copy + Kokkos::parallel_for( Kokkos::RangePolicy(0,N), KOKKOS_LAMBDA ( const int& i ) { + auto subSrc = Kokkos::subview(A, 1, 1, 1, i, Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL()); + auto subDst = Kokkos::subview(B, 1, 1, 1, i, Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL()); + Kokkos::Experimental::local_deep_copy(subDst,subSrc); + }); + + Kokkos::deep_copy( h_A, A ); + Kokkos::deep_copy( h_B, B ); + + bool test = true; + for(size_t i=0; i(0,N), KOKKOS_LAMBDA ( const int& i ) { + auto subDst = Kokkos::subview(B, 1, 1, 1, i, Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL()); + Kokkos::Experimental::local_deep_copy(subDst,20.0); + }); + + Kokkos::deep_copy( h_B, B ); + + double sum_all = 0.0; + for(size_t i=0; i + void impl_test_local_deepcopy_rangepolicy_rank_5 (const int N) { + + // Allocate matrices on device. + ViewType A( "A", N, N, N, N, N, N, N, N ); + ViewType B( "B", N, N, N, N, N, N, N, N ); + + // Create host mirrors of device views. + typename ViewType::HostMirror h_A = Kokkos::create_mirror_view( A ); + typename ViewType::HostMirror h_B = Kokkos::create_mirror_view( B ); + + // Initialize A matrix. + auto subA = Kokkos::subview(A, 1, 1, Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL()); + Kokkos::deep_copy( subA, 10.0 ); + + //Deep Copy + Kokkos::parallel_for( Kokkos::RangePolicy(0,N), KOKKOS_LAMBDA ( const int& i ) { + auto subSrc = Kokkos::subview(A, 1, 1, i, Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL()); + auto subDst = Kokkos::subview(B, 1, 1, i, Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL()); + Kokkos::Experimental::local_deep_copy(subDst,subSrc); + }); + + Kokkos::deep_copy( h_A, A ); + Kokkos::deep_copy( h_B, B ); + + bool test = true; + for(size_t i=0; i(0,N), KOKKOS_LAMBDA ( const int& i ) { + auto subDst = Kokkos::subview(B, 1, 1, i, Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL()); + Kokkos::Experimental::local_deep_copy(subDst,20.0); + }); + + Kokkos::deep_copy( h_B, B ); + + double sum_all = 0.0; + for(size_t i=0; i + void impl_test_local_deepcopy_rangepolicy_rank_6 (const int N) { + + // Allocate matrices on device. + ViewType A( "A", N, N, N, N, N, N, N, N ); + ViewType B( "B", N, N, N, N, N, N, N, N ); + + // Create host mirrors of device views. + typename ViewType::HostMirror h_A = Kokkos::create_mirror_view( A ); + typename ViewType::HostMirror h_B = Kokkos::create_mirror_view( B ); + + // Initialize A matrix. + auto subA = Kokkos::subview(A, 1, Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL()); + Kokkos::deep_copy( subA, 10.0 ); + + //Deep Copy + Kokkos::parallel_for( Kokkos::RangePolicy(0,N), KOKKOS_LAMBDA ( const int& i ) { + auto subSrc = Kokkos::subview(A, 1, i, Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL()); + auto subDst = Kokkos::subview(B, 1, i, Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL()); + Kokkos::Experimental::local_deep_copy(subDst,subSrc); + }); + + Kokkos::deep_copy( h_A, A ); + Kokkos::deep_copy( h_B, B ); + + bool test = true; + for(size_t i=0; i(0,N), KOKKOS_LAMBDA ( const int& i ) { + auto subDst = Kokkos::subview(B, 1, i, Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL()); + Kokkos::Experimental::local_deep_copy(subDst,20.0); + }); + + Kokkos::deep_copy( h_B, B ); + + double sum_all = 0.0; + for(size_t i=0; i + void impl_test_local_deepcopy_rangepolicy_rank_7 (const int N) { + + // Allocate matrices on device. + ViewType A( "A", N, N, N, N, N, N, N, N ); + ViewType B( "B", N, N, N, N, N, N, N, N ); + + // Create host mirrors of device views. + typename ViewType::HostMirror h_A = Kokkos::create_mirror_view( A ); + typename ViewType::HostMirror h_B = Kokkos::create_mirror_view( B ); + + // Initialize A matrix. + Kokkos::deep_copy( A, 10.0 ); + + //Deep Copy + Kokkos::parallel_for( Kokkos::RangePolicy(0,N), KOKKOS_LAMBDA ( const int& i ) { + auto subSrc = Kokkos::subview(A, i, Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL()); + auto subDst = Kokkos::subview(B, i, Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL()); + Kokkos::Experimental::local_deep_copy(subDst,subSrc); + }); + + Kokkos::deep_copy( h_A, A ); + Kokkos::deep_copy( h_B, B ); + + bool test = true; + for(size_t i=0; i(0,N), KOKKOS_LAMBDA ( const int& i ) { + auto subDst = Kokkos::subview(B, i, Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL()); + Kokkos::Experimental::local_deep_copy(subDst,20.0); + }); + + Kokkos::deep_copy( h_B, B ); + + double sum_all = 0.0; + for(size_t i=0; i ViewType; + + { //Rank-1 + impl_test_local_deepcopy_teampolicy_rank_1(8); + } + { //Rank-2 + impl_test_local_deepcopy_teampolicy_rank_2(8); + } + { //Rank-3 + impl_test_local_deepcopy_teampolicy_rank_3(8); + } + { //Rank-4 + impl_test_local_deepcopy_teampolicy_rank_4(8); + } + { //Rank-5 + impl_test_local_deepcopy_teampolicy_rank_5(8); + } + { //Rank-6 + impl_test_local_deepcopy_teampolicy_rank_6(8); + } + { //Rank-7 + impl_test_local_deepcopy_teampolicy_rank_7(8); + } +} +//------------------------------------------------------------------------------------------------------------- +TEST_F( TEST_CATEGORY , local_deepcopy_rangepolicy_layoutleft ) +{ + typedef TEST_EXECSPACE ExecSpace; + typedef Kokkos::View ViewType; + + { //Rank-1 + impl_test_local_deepcopy_rangepolicy_rank_1(8); + } + { //Rank-2 + impl_test_local_deepcopy_rangepolicy_rank_2(8); + } + { //Rank-3 + impl_test_local_deepcopy_rangepolicy_rank_3(8); + } + { //Rank-4 + impl_test_local_deepcopy_rangepolicy_rank_4(8); + } + { //Rank-5 + impl_test_local_deepcopy_rangepolicy_rank_5(8); + } + { //Rank-6 + impl_test_local_deepcopy_rangepolicy_rank_6(8); + } + { //Rank-7 + impl_test_local_deepcopy_rangepolicy_rank_7(8); + } +} +//------------------------------------------------------------------------------------------------------------- +TEST_F( TEST_CATEGORY , local_deepcopy_teampolicy_layoutright ) +{ + typedef TEST_EXECSPACE ExecSpace; + typedef Kokkos::View ViewType; + + { //Rank-1 + impl_test_local_deepcopy_teampolicy_rank_1(8); + } + { //Rank-2 + impl_test_local_deepcopy_teampolicy_rank_2(8); + } + { //Rank-3 + impl_test_local_deepcopy_teampolicy_rank_3(8); + } + { //Rank-4 + impl_test_local_deepcopy_teampolicy_rank_4(8); + } + { //Rank-5 + impl_test_local_deepcopy_teampolicy_rank_5(8); + } + { //Rank-6 + impl_test_local_deepcopy_teampolicy_rank_6(8); + } + { //Rank-7 + impl_test_local_deepcopy_teampolicy_rank_7(8); + } +} +//------------------------------------------------------------------------------------------------------------- +TEST_F( TEST_CATEGORY , local_deepcopy_rangepolicy_layoutright ) +{ + typedef TEST_EXECSPACE ExecSpace; + typedef Kokkos::View ViewType; + + { //Rank-1 + impl_test_local_deepcopy_rangepolicy_rank_1(8); + } + { //Rank-2 + impl_test_local_deepcopy_rangepolicy_rank_2(8); + } + { //Rank-3 + impl_test_local_deepcopy_rangepolicy_rank_3(8); + } + { //Rank-4 + impl_test_local_deepcopy_rangepolicy_rank_4(8); + } + { //Rank-5 + impl_test_local_deepcopy_rangepolicy_rank_5(8); + } + { //Rank-6 + impl_test_local_deepcopy_rangepolicy_rank_6(8); + } + { //Rank-7 + impl_test_local_deepcopy_rangepolicy_rank_7(8); + } +} +#endif +#endif +} diff --git a/lib/kokkos/core/unit_test/TestMDRange.hpp b/lib/kokkos/core/unit_test/TestMDRange.hpp index a382a207002bf4d252091931d4139fddeac5c726..cea89a487202fa65c6451863f3adac748c75a727 100644 --- a/lib/kokkos/core/unit_test/TestMDRange.hpp +++ b/lib/kokkos/core/unit_test/TestMDRange.hpp @@ -351,6 +351,7 @@ struct TestMDRange_2D { Kokkos::Sum< value_type > reducer_view( sum_view ); parallel_reduce( range, functor, reducer_view); + Kokkos::fence(); sum = sum_view(); ASSERT_EQ( sum, 2 * N0 * N1 ); @@ -931,6 +932,7 @@ struct TestMDRange_3D { Kokkos::Sum< value_type > reducer_view( sum_view ); parallel_reduce( range, functor, reducer_view); + Kokkos::fence(); sum = sum_view(); ASSERT_EQ( sum, 2 * N0 * N1 * N2 ); @@ -1502,6 +1504,7 @@ struct TestMDRange_4D { Kokkos::Sum< value_type > reducer_view( sum_view ); parallel_reduce( range, functor, reducer_view); + Kokkos::fence(); sum = sum_view(); ASSERT_EQ( sum, 2 * N0 * N1 * N2 * N3 ); @@ -2089,6 +2092,7 @@ struct TestMDRange_5D { Kokkos::Sum< value_type > reducer_view( sum_view ); parallel_reduce( range, functor, reducer_view); + Kokkos::fence(); sum = sum_view(); ASSERT_EQ( sum, 2 * N0 * N1 * N2 * N3 * N4 ); @@ -2607,6 +2611,7 @@ struct TestMDRange_6D { Kokkos::Sum< value_type > reducer_view( sum_view ); parallel_reduce( range, functor, reducer_view); + Kokkos::fence(); sum = sum_view(); ASSERT_EQ( sum, 2 * N0 * N1 * N2 * N3 * N4 * N5 ); diff --git a/lib/kokkos/core/unit_test/TestPolicyConstruction.hpp b/lib/kokkos/core/unit_test/TestPolicyConstruction.hpp index efbb32e387672944f657f911b38b000d13ec0c75..be744a77122a49843efdd4512bb21413b08f5cc2 100644 --- a/lib/kokkos/core/unit_test/TestPolicyConstruction.hpp +++ b/lib/kokkos/core/unit_test/TestPolicyConstruction.hpp @@ -476,6 +476,9 @@ private: void test_run_time_parameters_type() { int league_size = 131; int team_size = 4 < policy_t::execution_space::concurrency() ? 4 : policy_t::execution_space::concurrency(); +#ifdef KOKKOS_ENABLE_HPX + team_size = 1; +#endif int chunk_size = 4; int per_team_scratch = 1024; int per_thread_scratch = 16; diff --git a/lib/kokkos/core/unit_test/TestReduceCombinatorical.hpp b/lib/kokkos/core/unit_test/TestReduceCombinatorical.hpp index fe947fe14e3d834853a86db0e2a527a4b29de2d7..293cc0ca594ba45895c3a0151b9598330e0dcfd5 100644 --- a/lib/kokkos/core/unit_test/TestReduceCombinatorical.hpp +++ b/lib/kokkos/core/unit_test/TestReduceCombinatorical.hpp @@ -453,15 +453,18 @@ struct TestReduceCombinatoricalInstantiation { result_view() = 0; CallParallelReduce( args..., result_view ); + Kokkos::fence(); ASSERT_EQ( expected_result, result_view() ); value = 0; CallParallelReduce( args..., Kokkos::View< double, Kokkos::HostSpace, Kokkos::MemoryTraits >( &value ) ); + Kokkos::fence(); ASSERT_EQ( expected_result, value ); result_view() = 0; const Kokkos::View< double, Kokkos::HostSpace, Kokkos::MemoryTraits > result_view_const_um = result_view; CallParallelReduce( args..., result_view_const_um ); + Kokkos::fence(); ASSERT_EQ( expected_result, result_view_const_um() ); value = 0; @@ -526,18 +529,21 @@ struct TestReduceCombinatoricalInstantiation { h_r() = 0; Kokkos::deep_copy( result_view, h_r ); CallParallelReduce( args..., Test::ReduceCombinatorical::FunctorScalarFinal< ISTEAM >( result_view ) ); + Kokkos::fence(); Kokkos::deep_copy( h_r, result_view ); ASSERT_EQ( expected_result, h_r() ); h_r() = 0; Kokkos::deep_copy( result_view, h_r ); CallParallelReduce( args..., Test::ReduceCombinatorical::FunctorScalarJoinFinal< ISTEAM >( result_view ) ); + Kokkos::fence(); Kokkos::deep_copy( h_r, result_view ); ASSERT_EQ( expected_result, h_r() ); h_r() = 0; Kokkos::deep_copy( result_view, h_r ); CallParallelReduce( args..., Test::ReduceCombinatorical::FunctorScalarJoinFinalInit< ISTEAM >( result_view ) ); + Kokkos::fence(); Kokkos::deep_copy( h_r, result_view ); ASSERT_EQ( expected_result, h_r() ); } diff --git a/lib/kokkos/core/unit_test/TestReduceDeviceView.hpp b/lib/kokkos/core/unit_test/TestReduceDeviceView.hpp index 4f65166e373ce90e1c6d4e523b61a97215824291..d55c5449bcf1ff844dcb94bb2f6e39f068a63cee 100644 --- a/lib/kokkos/core/unit_test/TestReduceDeviceView.hpp +++ b/lib/kokkos/core/unit_test/TestReduceDeviceView.hpp @@ -30,7 +30,7 @@ void test_reduce_device_view(int64_t N, PolicyType policy, ReduceFunctor functor TestIsAsynchFunctor(atomic_test)); double time0 = timer.seconds(); timer.reset(); - ExecSpace::execution_space::fence(); + typename ExecSpace::execution_space().fence(); double time_fence0 = timer.seconds(); Kokkos::deep_copy(result,0); timer.reset(); @@ -42,7 +42,7 @@ void test_reduce_device_view(int64_t N, PolicyType policy, ReduceFunctor functor double time1 = timer.seconds(); // Check whether it was asyncronous timer.reset(); - ExecSpace::execution_space::fence(); + typename ExecSpace::execution_space().fence(); double time_fence1 = timer.seconds(); Kokkos::deep_copy(reducer_result,result); Kokkos::deep_copy(result,0); @@ -55,7 +55,7 @@ void test_reduce_device_view(int64_t N, PolicyType policy, ReduceFunctor functor double time2 = timer.seconds(); // Check whether it was asyncronous timer.reset(); - ExecSpace::execution_space::fence(); + typename ExecSpace::execution_space().fence(); double time_fence2 = timer.seconds(); Kokkos::deep_copy(view_result,result); Kokkos::deep_copy(result,0); @@ -69,7 +69,7 @@ void test_reduce_device_view(int64_t N, PolicyType policy, ReduceFunctor functor // Check whether it was asyncronous timer.reset(); - ExecSpace::execution_space::fence(); + typename ExecSpace::execution_space().fence(); double time_fence3 = timer.seconds(); ASSERT_EQ(N,scalar_result); diff --git a/lib/kokkos/core/unit_test/TestReducers.hpp b/lib/kokkos/core/unit_test/TestReducers.hpp index 7270ea33754efc8259ad610f37c64b3e3ef67480..1d775744123e70f895d4598c733fae8fd6ca0450 100644 --- a/lib/kokkos/core/unit_test/TestReducers.hpp +++ b/lib/kokkos/core/unit_test/TestReducers.hpp @@ -319,6 +319,7 @@ struct TestReducers { sum_view() = init; Kokkos::Sum< Scalar > reducer_view( sum_view ); Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace >( 0, N ), f, reducer_view ); + Kokkos::fence(); Scalar sum_view_scalar = sum_view(); ASSERT_EQ( sum_view_scalar, reference_sum ); @@ -365,6 +366,7 @@ struct TestReducers { prod_view() = init; Kokkos::Prod< Scalar > reducer_view( prod_view ); Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace >( 0, N ), f, reducer_view ); + Kokkos::fence(); Scalar prod_view_scalar = prod_view(); ASSERT_EQ( prod_view_scalar, reference_prod ); @@ -412,6 +414,7 @@ struct TestReducers { min_view() = init; Kokkos::Min< Scalar > reducer_view( min_view ); Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace >( 0, N ), f, reducer_view ); + Kokkos::fence(); Scalar min_view_scalar = min_view(); ASSERT_EQ( min_view_scalar, reference_min ); @@ -459,6 +462,7 @@ struct TestReducers { max_view() = init; Kokkos::Max< Scalar > reducer_view( max_view ); Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace >( 0, N ), f, reducer_view ); + Kokkos::fence(); Scalar max_view_scalar = max_view(); ASSERT_EQ( max_view_scalar, reference_max ); @@ -517,6 +521,7 @@ struct TestReducers { Kokkos::View< value_type, Kokkos::HostSpace > min_view( "View" ); Kokkos::MinLoc< Scalar, int > reducer_view( min_view ); Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace >( 0, N ), f, reducer_view ); + Kokkos::fence(); value_type min_view_scalar = min_view(); ASSERT_EQ( min_view_scalar.val, reference_min ); @@ -577,6 +582,7 @@ struct TestReducers { Kokkos::View< value_type, Kokkos::HostSpace > max_view( "View" ); Kokkos::MaxLoc< Scalar, int > reducer_view( max_view ); Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace >( 0, N ), f, reducer_view ); + Kokkos::fence(); value_type max_view_scalar = max_view(); ASSERT_EQ( max_view_scalar.val, reference_max ); @@ -687,6 +693,7 @@ struct TestReducers { Kokkos::View< value_type, Kokkos::HostSpace > minmax_view( "View" ); Kokkos::MinMaxLoc< Scalar, int > reducer_view( minmax_view ); Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace >( 0, N ), f, reducer_view ); + Kokkos::fence(); value_type minmax_view_scalar = minmax_view(); ASSERT_EQ( minmax_view_scalar.min_val, reference_min ); @@ -740,6 +747,7 @@ struct TestReducers { band_view() = init; Kokkos::BAnd< Scalar > reducer_view( band_view ); Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace >( 0, N ), f, reducer_view ); + Kokkos::fence(); Scalar band_view_scalar = band_view(); ASSERT_EQ( band_view_scalar, reference_band ); @@ -786,6 +794,7 @@ struct TestReducers { bor_view() = init; Kokkos::BOr< Scalar > reducer_view( bor_view ); Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace >( 0, N ), f, reducer_view ); + Kokkos::fence(); Scalar bor_view_scalar = bor_view(); ASSERT_EQ( bor_view_scalar, reference_bor ); @@ -832,6 +841,7 @@ struct TestReducers { land_view() = init; Kokkos::LAnd< Scalar > reducer_view( land_view ); Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace >( 0, N ), f, reducer_view ); + Kokkos::fence(); Scalar land_view_scalar = land_view(); ASSERT_EQ( land_view_scalar, reference_land ); @@ -878,6 +888,7 @@ struct TestReducers { lor_view() = init; Kokkos::LOr< Scalar > reducer_view( lor_view ); Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace >( 0, N ), f, reducer_view ); + Kokkos::fence(); Scalar lor_view_scalar = lor_view(); ASSERT_EQ( lor_view_scalar, reference_lor ); diff --git a/lib/kokkos/core/unit_test/TestScan.hpp b/lib/kokkos/core/unit_test/TestScan.hpp index e021ed09f588dc870ea6c8ef76c832b52b7262f9..eaebb254a73036880aa182fd7d72e2a3df05d7a2 100644 --- a/lib/kokkos/core/unit_test/TestScan.hpp +++ b/lib/kokkos/core/unit_test/TestScan.hpp @@ -96,6 +96,7 @@ struct TestScan { long long int total = 0; Kokkos::parallel_scan( N, *this, total ); + run_check( size_t( ( N+1 )*N/2 ), size_t( total ) ); check_error(); } @@ -109,6 +110,8 @@ struct TestScan { errors = errors_a; Kokkos::parallel_scan( exec_policy( Start , N ) , *this ); + Kokkos::fence(); + check_error(); } @@ -138,7 +141,7 @@ TEST_F( TEST_CATEGORY, scan ) TestScan< TEST_EXECSPACE >( 0 ); TestScan< TEST_EXECSPACE >( 100000 ); TestScan< TEST_EXECSPACE >( 10000000 ); - TEST_EXECSPACE::fence(); + TEST_EXECSPACE().fence(); } @@ -153,7 +156,7 @@ TEST_F( TEST_CATEGORY, scan ) TestScanFunctor( 1000000 ); TestScanFunctor( 10000000 ); - TEST_EXECSPACE::fence(); + TEST_EXECSPACE().fence(); }*/ diff --git a/lib/kokkos/core/unit_test/TestSharedAlloc.hpp b/lib/kokkos/core/unit_test/TestSharedAlloc.hpp index 1a942b89c8ef2bfa3db473f9f462b5ce00870628..c475fe55dc3291bdf7959b7673297ab6f7508fee 100644 --- a/lib/kokkos/core/unit_test/TestSharedAlloc.hpp +++ b/lib/kokkos/core/unit_test/TestSharedAlloc.hpp @@ -107,6 +107,8 @@ void test_shared_alloc() ASSERT_EQ( r[i], RecordMemS::get_record( r[i]->data() ) ); }); + Kokkos::fence(); + #ifdef KOKKOS_DEBUG // Sanity check for the whole set of allocation records to which this record belongs. RecordBase::is_sane( r[0] ); @@ -120,6 +122,8 @@ void test_shared_alloc() #endif } }); + + Kokkos::fence(); } { @@ -145,6 +149,8 @@ void test_shared_alloc() ASSERT_EQ( r[i], RecordMemS::get_record( r[i]->data() ) ); }); + Kokkos::fence(); + #ifdef KOKKOS_DEBUG RecordBase::is_sane( r[0] ); #endif @@ -157,6 +163,8 @@ void test_shared_alloc() } }); + Kokkos::fence(); + ASSERT_EQ( destroy_count, int( N ) ); } @@ -196,12 +204,14 @@ void test_shared_alloc() ASSERT_EQ( track.use_count(), 1 ); } - Kokkos::parallel_for( range, [=] ( size_t i ) { + Kokkos::parallel_for( range, [=] ( size_t ) { Tracker local_tracker; local_tracker.assign_allocated_record_to_uninitialized( rec ); ASSERT_GT( rec->use_count(), 1 ); }); + Kokkos::fence(); + ASSERT_EQ( rec->use_count(), 1 ); ASSERT_EQ( track.use_count(), 1 ); diff --git a/lib/kokkos/core/unit_test/TestTaskScheduler.hpp b/lib/kokkos/core/unit_test/TestTaskScheduler.hpp index ac32a01fb8bb3e0e03681167203e0fc4e5b55c16..361e8da9e1501537f6766fc71c6e91d212721d97 100644 --- a/lib/kokkos/core/unit_test/TestTaskScheduler.hpp +++ b/lib/kokkos/core/unit_test/TestTaskScheduler.hpp @@ -47,11 +47,15 @@ #include #if defined( KOKKOS_ENABLE_TASKDAG ) #include +#include #include #include #include +//============================================================================== +// {{{1 + namespace TestTaskScheduler { namespace { @@ -72,29 +76,30 @@ long eval_fib( long n ) } -template< typename Space > +template< typename Scheduler > struct TestFib { - typedef Kokkos::TaskScheduler< Space > sched_type; - typedef Kokkos::Future< long, Space > future_type; - typedef long value_type; + using sched_type = Scheduler; + using future_type = Kokkos::BasicFuture< long, Scheduler >; + using value_type = long; - sched_type sched; future_type fib_m1; future_type fib_m2; const value_type n; KOKKOS_INLINE_FUNCTION - TestFib( const sched_type & arg_sched, const value_type arg_n ) - : sched( arg_sched ), fib_m1(), fib_m2(), n( arg_n ) {} + TestFib( const value_type arg_n ) + : fib_m1(), fib_m2(), n( arg_n ) {} KOKKOS_INLINE_FUNCTION - void operator()( typename sched_type::member_type &, value_type & result ) + void operator()( typename sched_type::member_type & member, value_type & result ) { #if 0 printf( "\nTestFib(%ld) %d %d\n", n, int( !fib_m1.is_null() ), int( !fib_m2.is_null() ) ); #endif + auto& sched = member.scheduler(); + if ( n < 2 ) { result = n; } @@ -107,13 +112,13 @@ struct TestFib // path to completion. fib_m2 = Kokkos::task_spawn( Kokkos::TaskSingle( sched, Kokkos::TaskPriority::High ) - , TestFib( sched, n - 2 ) ); + , TestFib( n - 2 ) ); fib_m1 = Kokkos::task_spawn( Kokkos::TaskSingle( sched ) - , TestFib( sched, n - 1 ) ); + , TestFib( n - 1 ) ); - Kokkos::Future< Space > dep[] = { fib_m1, fib_m2 }; - Kokkos::Future< Space > fib_all = Kokkos::when_all( dep, 2 ); + Kokkos::BasicFuture dep[] = { fib_m1, fib_m2 }; + Kokkos::BasicFuture fib_all = sched.when_all( dep, 2 ); if ( !fib_m2.is_null() && !fib_m1.is_null() && !fib_all.is_null() ) { // High priority to retire this branch. @@ -123,9 +128,9 @@ struct TestFib #if 1 printf( "TestFib(%ld) insufficient memory alloc_capacity(%d) task_max(%d) task_accum(%ld)\n" , n - , sched.allocation_capacity() - , sched.allocated_task_count_max() - , sched.allocated_task_count_accum() + , 0 //sched.allocation_capacity() + , 0 //sched.allocated_task_count_max() + , 0l //sched.allocated_task_count_accum() ); #endif @@ -149,12 +154,18 @@ struct TestFib , std::min(size_t(MaxBlockSize),MemoryCapacity) , std::min(size_t(SuperBlockSize),MemoryCapacity) ); - future_type f = Kokkos::host_spawn( Kokkos::TaskSingle( root_sched ) - , TestFib( root_sched, i ) ); + { + future_type f = Kokkos::host_spawn( Kokkos::TaskSingle( root_sched ) + , TestFib( i ) ); + + Kokkos::wait( root_sched ); + + ASSERT_EQ( eval_fib( i ), f.get() ); + } + + ASSERT_EQ(root_sched.queue().allocation_count(), 0); - Kokkos::wait( root_sched ); - ASSERT_EQ( eval_fib( i ), f.get() ); #if 0 fprintf( stdout, "\nTestFib::run(%d) spawn_size(%d) when_all_size(%d) alloc_capacity(%d) task_max(%d) task_accum(%ld)\n" @@ -172,32 +183,36 @@ struct TestFib } // namespace TestTaskScheduler +// end TestFib }}}1 +//============================================================================== + //---------------------------------------------------------------------------- +//============================================================================== +// {{{1 + namespace TestTaskScheduler { -template< class Space > +template< class Scheduler > struct TestTaskDependence { - typedef Kokkos::TaskScheduler< Space > sched_type; - typedef Kokkos::Future< Space > future_type; - typedef Kokkos::View< long, Space > accum_type; + typedef Scheduler sched_type; + typedef Kokkos::BasicFuture< void, Scheduler > future_type; + typedef Kokkos::View< long, typename sched_type::execution_space > accum_type; typedef void value_type; - sched_type m_sched; accum_type m_accum; long m_count; KOKKOS_INLINE_FUNCTION TestTaskDependence( long n - , const sched_type & arg_sched , const accum_type & arg_accum ) - : m_sched( arg_sched ) - , m_accum( arg_accum ) + : m_accum( arg_accum ) , m_count( n ) {} KOKKOS_INLINE_FUNCTION - void operator()( typename sched_type::member_type & ) + void operator()( typename sched_type::member_type & member ) { + auto& sched = member.scheduler(); enum { CHUNK = 8 }; const int n = CHUNK < m_count ? CHUNK : m_count; @@ -206,14 +221,14 @@ struct TestTaskDependence { const int increment = ( m_count + n - 1 ) / n; future_type f = - m_sched.when_all( n , [this,increment]( int i ) { + sched.when_all( n , [this,&member,increment]( int i ) { const long inc = increment ; const long begin = i * inc ; const long count = begin + inc < m_count ? inc : m_count - begin ; return Kokkos::task_spawn - ( Kokkos::TaskSingle( m_sched ) - , TestTaskDependence( count, m_sched, m_accum ) ); + ( Kokkos::TaskSingle( member.scheduler() ) + , TestTaskDependence( count, m_accum ) ); }); m_count = 0; @@ -244,7 +259,7 @@ struct TestTaskDependence { typename accum_type::HostMirror host_accum = Kokkos::create_mirror_view( accum ); - Kokkos::host_spawn( Kokkos::TaskSingle( sched ), TestTaskDependence( n, sched, accum ) ); + Kokkos::host_spawn( Kokkos::TaskSingle( sched ), TestTaskDependence( n, accum ) ); Kokkos::wait( sched ); @@ -256,22 +271,25 @@ struct TestTaskDependence { } // namespace TestTaskScheduler +// end TestTaskDependence }}}1 +//============================================================================== + //---------------------------------------------------------------------------- namespace TestTaskScheduler { -template< class ExecSpace > +template< class Scheduler > struct TestTaskTeam { //enum { SPAN = 8 }; enum { SPAN = 33 }; //enum { SPAN = 1 }; typedef void value_type; - typedef Kokkos::TaskScheduler< ExecSpace > sched_type; - typedef Kokkos::Future< ExecSpace > future_type; + using sched_type = Scheduler; + using future_type = Kokkos::BasicFuture; + using ExecSpace = typename sched_type::execution_space; typedef Kokkos::View< long*, ExecSpace > view_type; - sched_type sched; future_type future; view_type parfor_result; @@ -281,14 +299,12 @@ struct TestTaskTeam { const long nvalue; KOKKOS_INLINE_FUNCTION - TestTaskTeam( const sched_type & arg_sched - , const view_type & arg_parfor_result + TestTaskTeam( const view_type & arg_parfor_result , const view_type & arg_parreduce_check , const view_type & arg_parscan_result , const view_type & arg_parscan_check , const long arg_nvalue ) - : sched( arg_sched ) - , future() + : future() , parfor_result( arg_parfor_result ) , parreduce_check( arg_parreduce_check ) , parscan_result( arg_parscan_result ) @@ -298,21 +314,22 @@ struct TestTaskTeam { KOKKOS_INLINE_FUNCTION void operator()( typename sched_type::member_type & member ) { + auto& sched = member.scheduler(); const long end = nvalue + 1; + // begin = max(end - SPAN, 0); const long begin = 0 < end - SPAN ? end - SPAN : 0; if ( 0 < begin && future.is_null() ) { if ( member.team_rank() == 0 ) { future = Kokkos::task_spawn( Kokkos::TaskTeam( sched ) - , TestTaskTeam( sched - , parfor_result + , TestTaskTeam( parfor_result , parreduce_check , parscan_result , parscan_check , begin - 1 ) ); - #ifndef __HCC_ACCELERATOR__ + #if !defined(__HCC_ACCELERATOR__) && !defined(__CUDA_ARCH__) assert( !future.is_null() ); #endif @@ -449,8 +466,7 @@ struct TestTaskTeam { host_parscan_check = Kokkos::create_mirror_view( root_parscan_check ); future_type f = Kokkos::host_spawn( Kokkos::TaskTeam( root_sched ) - , TestTaskTeam( root_sched - , root_parfor_result + , TestTaskTeam( root_parfor_result , root_parreduce_check , root_parscan_result , root_parscan_check @@ -492,27 +508,25 @@ struct TestTaskTeam { } }; -template< class ExecSpace > +template< class Scheduler > struct TestTaskTeamValue { enum { SPAN = 8 }; typedef long value_type; - typedef Kokkos::TaskScheduler< ExecSpace > sched_type; - typedef Kokkos::Future< value_type, ExecSpace > future_type; + using sched_type = Scheduler; + using future_type = Kokkos::BasicFuture< value_type, sched_type >; + using ExecSpace = typename sched_type::execution_space; typedef Kokkos::View< long*, ExecSpace > view_type; - sched_type sched; future_type future; view_type result; const long nvalue; KOKKOS_INLINE_FUNCTION - TestTaskTeamValue( const sched_type & arg_sched - , const view_type & arg_result + TestTaskTeamValue( const view_type & arg_result , const long arg_nvalue ) - : sched( arg_sched ) - , future() + : future() , result( arg_result ) , nvalue( arg_nvalue ) {} @@ -523,12 +537,16 @@ struct TestTaskTeamValue { const long end = nvalue + 1; const long begin = 0 < end - SPAN ? end - SPAN : 0; + auto& sched = member.scheduler(); + if ( 0 < begin && future.is_null() ) { if ( member.team_rank() == 0 ) { - future = sched.task_spawn( TestTaskTeamValue( sched, result, begin - 1 ) + future = sched.task_spawn( TestTaskTeamValue( result, begin - 1 ) , Kokkos::TaskTeam ); + #if !defined(__HCC_ACCELERATOR__) && !defined(__CUDA_ARCH__) assert( !future.is_null() ); + #endif sched.respawn( this , future ); } @@ -565,7 +583,7 @@ struct TestTaskTeamValue { typename view_type::HostMirror host_result = Kokkos::create_mirror_view( root_result ); - future_type fv = root_sched.host_spawn( TestTaskTeamValue( root_sched, root_result, n ) + future_type fv = root_sched.host_spawn( TestTaskTeamValue( root_result, n ) , Kokkos::TaskTeam ); Kokkos::wait( root_sched ); @@ -594,31 +612,30 @@ struct TestTaskTeamValue { namespace TestTaskScheduler { -template< class Space > +template< class Scheduler > struct TestTaskSpawnWithPool { - typedef Kokkos::TaskScheduler< Space > sched_type; - typedef Kokkos::Future< Space > future_type; + using sched_type = Scheduler; + using future_type = Kokkos::BasicFuture; typedef void value_type; + using Space = typename sched_type::execution_space; - sched_type m_sched ; int m_count ; Kokkos::MemoryPool m_pool ; KOKKOS_INLINE_FUNCTION - TestTaskSpawnWithPool( const sched_type & arg_sched - , const int & arg_count - , const Kokkos::MemoryPool & arg_pool - ) - : m_sched( arg_sched ) - , m_count( arg_count ) + TestTaskSpawnWithPool( + const int & arg_count, + const Kokkos::MemoryPool & arg_pool + ) + : m_count( arg_count ) , m_pool( arg_pool ) {} KOKKOS_INLINE_FUNCTION - void operator()( typename sched_type::member_type & ) + void operator()( typename sched_type::member_type & member ) { if ( m_count ) { - Kokkos::task_spawn( Kokkos::TaskSingle( m_sched ) , TestTaskSpawnWithPool( m_sched , m_count - 1, m_pool ) ); + Kokkos::task_spawn( Kokkos::TaskSingle( member.scheduler() ) , TestTaskSpawnWithPool( m_count - 1, m_pool ) ); } } @@ -639,7 +656,7 @@ struct TestTaskSpawnWithPool { using other_memory_space = typename Space::memory_space; Kokkos::MemoryPool pool(other_memory_space(), 10000, 100, 200, 1000); - auto f = Kokkos::host_spawn( Kokkos::TaskSingle( sched ), TestTaskSpawnWithPool( sched, 3, pool ) ); + auto f = Kokkos::host_spawn( Kokkos::TaskSingle( sched ), TestTaskSpawnWithPool( 3, pool ) ); Kokkos::wait( sched ); } @@ -647,36 +664,307 @@ struct TestTaskSpawnWithPool { } -namespace Test { +//---------------------------------------------------------------------------- -TEST_F( TEST_CATEGORY, task_fib ) -{ - const int N = 27 ; - for ( int i = 0; i < N; ++i ) { - TestTaskScheduler::TestFib< TEST_EXECSPACE >::run( i , ( i + 1 ) * ( i + 1 ) * 2000 ); +namespace TestTaskScheduler { + +template< class Scheduler > +struct TestTaskCtorsDevice { + using sched_type = Scheduler; + using future_type = Kokkos::BasicFuture; + using value_type = void; + using Space = typename sched_type::execution_space; + + int m_count; + + KOKKOS_INLINE_FUNCTION + TestTaskCtorsDevice(const int & arg_count) : m_count(arg_count) { } + + KOKKOS_INLINE_FUNCTION + void operator()(typename sched_type::member_type& member ) + { + // Note: Default construction on the device is not allowed + if(m_count == 4) { + Kokkos::task_spawn( + Kokkos::TaskSingle(member.scheduler()), + TestTaskCtorsDevice(m_count - 1) + ); + } + else if(m_count == 3) { + sched_type s = member.scheduler(); // move construct + s = member.scheduler(); // move assignment + Kokkos::task_spawn( + Kokkos::TaskSingle(s), + TestTaskCtorsDevice(m_count - 1) + ); + } + else if(m_count == 2) { + sched_type s3 = member.scheduler(); // move construct from member.scheduler(); + Kokkos::task_spawn( + Kokkos::TaskSingle(s3), + TestTaskCtorsDevice(m_count - 1) + ); + } + else if(m_count == 1) { + sched_type s = member.scheduler(); // move construct from member.scheduler(); + sched_type s2 = s; // copy construct from s + Kokkos::task_spawn( + Kokkos::TaskSingle(s2), + TestTaskCtorsDevice(m_count - 1) + ); + } } -} -TEST_F( TEST_CATEGORY, task_depend ) -{ - for ( int i = 0; i < 25; ++i ) { - TestTaskScheduler::TestTaskDependence< TEST_EXECSPACE >::run( i ); + static void run() + { + using memory_space = typename sched_type::memory_space; + + enum { MemoryCapacity = 16000 }; + enum { MinBlockSize = 64 }; + enum { MaxBlockSize = 1024 }; + enum { SuperBlockSize = 4096 }; + + sched_type sched( + memory_space(), MemoryCapacity, MinBlockSize, MaxBlockSize, SuperBlockSize + ); + + auto f = Kokkos::host_spawn( + Kokkos::TaskSingle(sched), + TestTaskCtorsDevice(4) + ); + + Kokkos::wait(sched); + + // TODO assertions and sanity checks + } -} +}; -TEST_F( TEST_CATEGORY, task_team ) -{ - TestTaskScheduler::TestTaskTeam< TEST_EXECSPACE >::run( 1000 ); - //TestTaskScheduler::TestTaskTeamValue< TEST_EXECSPACE >::run( 1000 ); // Put back after testing. } -TEST_F( TEST_CATEGORY, task_with_mempool ) -{ - TestTaskScheduler::TestTaskSpawnWithPool< TEST_EXECSPACE >::run(); -} +//---------------------------------------------------------------------------- + + +namespace TestTaskScheduler { + +template +struct TestMultipleDependence { + + using sched_type = Scheduler; + using future_bool = Kokkos::BasicFuture; + using future_int = Kokkos::BasicFuture; + using value_type = bool; + using execution_space = typename sched_type::execution_space; + + enum : int { NPerDepth = 6 }; + enum : int { NFanout = 3 }; + + // xlC doesn't like incomplete aggregate constructors, so we have do do this manually: + KOKKOS_INLINE_FUNCTION + TestMultipleDependence(int depth, int max_depth) + : m_depth(depth), + m_max_depth(max_depth), + m_dep() + { + // gcc 4.8 has an internal compile error when I give the initializer in the class, so I have do do it here + for(int i = 0; i < NPerDepth; ++i) { + m_result_futures[i] = future_bool(); + } + } + + // xlC doesn't like incomplete aggregate constructors, so we have do do this manually: + KOKKOS_INLINE_FUNCTION + TestMultipleDependence(int depth, int max_depth, future_int dep) + : m_depth(depth), + m_max_depth(max_depth), + m_dep(dep) + { + // gcc 4.8 has an internal compile error when I give the initializer in the class, so I have do do it here + for(int i = 0; i < NPerDepth; ++i) { + m_result_futures[i] = future_bool(); + } + } + + int m_depth; + int m_max_depth; + future_int m_dep; + future_bool m_result_futures[NPerDepth]; + + + struct TestCheckReady { + future_int m_dep; + using value_type = bool; + KOKKOS_INLINE_FUNCTION + void operator()(typename Scheduler::member_type&, bool& value) { + // if it was "transiently" ready, this could be false even if we made it a dependence of this task + value = m_dep.is_ready(); + return; + } + }; + + + struct TestComputeValue { + using value_type = int; + KOKKOS_INLINE_FUNCTION + void operator()(typename Scheduler::member_type&, int& result) { + double value = 0; + // keep this one busy for a while + for(int i = 0; i < 10000; ++i) { + value += i * i / 7.138 / value; + } + // Do something irrelevant + result = int(value) << 2; + return; + } + }; + + + KOKKOS_INLINE_FUNCTION + void operator()(typename sched_type::member_type & member, bool& value) + { + if(m_result_futures[0].is_null()) { + if (m_depth == 0) { + // Spawn one expensive task at the root + m_dep = Kokkos::task_spawn(Kokkos::TaskSingle(member.scheduler()), TestComputeValue{}); + } + + // Then check for it to be ready in a whole bunch of other tasks that race + int n_checkers = NPerDepth; + if(m_depth < m_max_depth) { + n_checkers -= NFanout; + for(int i = n_checkers; i < NPerDepth; ++i) { + m_result_futures[i] = Kokkos::task_spawn(Kokkos::TaskSingle(member.scheduler()), + TestMultipleDependence(m_depth + 1, m_max_depth, m_dep) + ); + } + } + + for(int i = 0; i < n_checkers; ++i) { + m_result_futures[i] = member.scheduler().spawn(Kokkos::TaskSingle(m_dep), TestCheckReady{m_dep}); + } + auto done = member.scheduler().when_all(m_result_futures, NPerDepth); + Kokkos::respawn(this, done); + + return; + } + else { + value = true; + for(int i = 0; i < NPerDepth; ++i) { + value = value && !m_result_futures[i].is_null(); + if(value) { + value = value && m_result_futures[i].get(); + } + } + return; + } + } + + static void run(int depth) + { + typedef typename sched_type::memory_space memory_space; + + enum { MemoryCapacity = 1 << 30 }; + enum { MinBlockSize = 64 }; + enum { MaxBlockSize = 1024 }; + enum { SuperBlockSize = 4096 }; + + sched_type sched( memory_space() + , MemoryCapacity + , MinBlockSize + , MaxBlockSize + , SuperBlockSize ); + + auto f = Kokkos::host_spawn( Kokkos::TaskSingle( sched ), TestMultipleDependence( 0, depth ) ); + + Kokkos::wait( sched ); + + ASSERT_TRUE( f.get() ); + + } +}; } +//---------------------------------------------------------------------------- + +#define KOKKOS_PP_CAT_IMPL(x, y) x ## y +#define KOKKOS_TEST_WITH_SUFFIX(x, y) KOKKOS_PP_CAT_IMPL(x, y) + +#define TEST_SCHEDULER_SUFFIX _deprecated +#define TEST_SCHEDULER Kokkos::DeprecatedTaskScheduler +#include "TestTaskScheduler_single.hpp" +#undef TEST_SCHEDULER +#undef TEST_SCHEDULER_SUFFIX + +#define TEST_SCHEDULER_SUFFIX _deprecated_multiple +#define TEST_SCHEDULER Kokkos::DeprecatedTaskSchedulerMultiple +#include "TestTaskScheduler_single.hpp" +#undef TEST_SCHEDULER +#undef TEST_SCHEDULER_SUFFIX + + +#define TEST_SCHEDULER_SUFFIX _single +#define TEST_SCHEDULER Kokkos::TaskScheduler +#include "TestTaskScheduler_single.hpp" +#undef TEST_SCHEDULER +#undef TEST_SCHEDULER_SUFFIX + +#define TEST_SCHEDULER_SUFFIX _multiple +#define TEST_SCHEDULER Kokkos::TaskSchedulerMultiple +#include "TestTaskScheduler_single.hpp" +#undef TEST_SCHEDULER +#undef TEST_SCHEDULER_SUFFIX + + +#define TEST_SCHEDULER_SUFFIX _chase_lev +#define TEST_SCHEDULER Kokkos::ChaseLevTaskScheduler +#include "TestTaskScheduler_single.hpp" +#undef TEST_SCHEDULER +#undef TEST_SCHEDULER_SUFFIX + +#if 0 +#define TEST_SCHEDULER_SUFFIX _fixed_mempool +#define TEST_SCHEDULER \ + Kokkos::SimpleTaskScheduler< \ + TEST_EXECSPACE, \ + Kokkos::Impl::SingleTaskQueue< \ + TEST_EXECSPACE, \ + Kokkos::Impl::default_tasking_memory_space_for_execution_space_t, \ + Kokkos::Impl::TaskQueueTraitsLockBased, \ + Kokkos::Impl::FixedBlockSizeMemoryPool< \ + Kokkos::Device>, \ + 128, \ + 16 \ + > \ + > \ + > +#include "TestTaskScheduler_single.hpp" +#undef TEST_SCHEDULER +#undef TEST_SCHEDULER_SUFFIX + +#define TEST_SCHEDULER_SUFFIX _fixed_mempool_multiple +#define TEST_SCHEDULER \ + Kokkos::SimpleTaskScheduler< \ + TEST_EXECSPACE, \ + Kokkos::Impl::MultipleTaskQueue< \ + TEST_EXECSPACE, \ + Kokkos::Impl::default_tasking_memory_space_for_execution_space_t, \ + Kokkos::Impl::TaskQueueTraitsLockBased, \ + Kokkos::Impl::FixedBlockSizeMemoryPool< \ + Kokkos::Device>, \ + 128, \ + 16 \ + > \ + > \ + > +#include "TestTaskScheduler_single.hpp" +#undef TEST_SCHEDULER +#undef TEST_SCHEDULER_SUFFIX +#endif + +#undef KOKKOS_TEST_WITH_SUFFIX +#undef KOKKOS_PP_CAT_IMPL + #endif // #if defined( KOKKOS_ENABLE_TASKDAG ) #endif // #ifndef KOKKOS_UNITTEST_TASKSCHEDULER_HPP diff --git a/lib/kokkos/core/unit_test/TestTaskScheduler_single.hpp b/lib/kokkos/core/unit_test/TestTaskScheduler_single.hpp new file mode 100644 index 0000000000000000000000000000000000000000..6ac9a6d74038dba76007f9a6e6c1d62f177abf44 --- /dev/null +++ b/lib/kokkos/core/unit_test/TestTaskScheduler_single.hpp @@ -0,0 +1,92 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +namespace Test { + +TEST_F( TEST_CATEGORY, KOKKOS_TEST_WITH_SUFFIX(task_fib, TEST_SCHEDULER_SUFFIX) ) +{ + const int N = 27 ; + for ( int i = 0; i < N; ++i ) { + TestTaskScheduler::TestFib< TEST_SCHEDULER >::run( i , ( i + 1 ) * ( i + 1 ) * 64000 ); + } +} + +TEST_F( TEST_CATEGORY, KOKKOS_TEST_WITH_SUFFIX(task_depend, TEST_SCHEDULER_SUFFIX) ) +{ + for ( int i = 0; i < 25; ++i ) { + TestTaskScheduler::TestTaskDependence< TEST_SCHEDULER >::run( i ); + } +} + +TEST_F( TEST_CATEGORY, KOKKOS_TEST_WITH_SUFFIX(task_team, TEST_SCHEDULER_SUFFIX) ) +{ + TestTaskScheduler::TestTaskTeam< TEST_SCHEDULER >::run( 1000 ); + //TestTaskScheduler::TestTaskTeamValue< TEST_EXECSPACE >::run( 1000 ); // Put back after testing. +} + +TEST_F( TEST_CATEGORY, KOKKOS_TEST_WITH_SUFFIX(task_with_mempool, TEST_SCHEDULER_SUFFIX) ) +{ + TestTaskScheduler::TestTaskSpawnWithPool::run(); +} + +TEST_F( TEST_CATEGORY, KOKKOS_TEST_WITH_SUFFIX(task_multiple_depend, TEST_SCHEDULER_SUFFIX) ) +{ + for ( int i = 2; i < 6; ++i ) { + TestTaskScheduler::TestMultipleDependence::run( i ); + } +} + +TEST_F( TEST_CATEGORY, KOKKOS_TEST_WITH_SUFFIX(task_scheduler_ctors, TEST_SCHEDULER_SUFFIX) ) +{ + TEST_SCHEDULER sched; + TEST_SCHEDULER sched2 = sched; + sched = sched2; +} + +TEST_F( TEST_CATEGORY, KOKKOS_TEST_WITH_SUFFIX(task_scheduer_ctors_device, TEST_SCHEDULER_SUFFIX) ) +{ + TestTaskScheduler::TestTaskCtorsDevice::run(); +} + + +} // end namespace Test \ No newline at end of file diff --git a/lib/kokkos/core/unit_test/TestTeam.hpp b/lib/kokkos/core/unit_test/TestTeam.hpp index 487a4d581c9ab6c399a670da11d4df734a5c5e76..5f325eb905355b000625234b550a83be6ab3f20c 100644 --- a/lib/kokkos/core/unit_test/TestTeam.hpp +++ b/lib/kokkos/core/unit_test/TestTeam.hpp @@ -72,6 +72,7 @@ struct TestTeamPolicy { const int tid = member.team_rank() + member.team_size() * member.league_rank(); m_flags( member.team_rank(), member.league_rank() ) = tid; + static_assert((std::is_same::value),"TeamMember::execution_space is not the same as TeamPolicy<>::execution_space"); } KOKKOS_INLINE_FUNCTION @@ -265,7 +266,7 @@ public: Kokkos::parallel_reduce( team_exec, functor_type( nwork ), tmp ); } - execution_space::fence(); + execution_space().fence(); for ( unsigned i = 0; i < Repeat; ++i ) { for ( unsigned j = 0; j < Count; ++j ) { @@ -391,7 +392,7 @@ public: Kokkos::deep_copy( functor.accum, total ); Kokkos::parallel_reduce( team_exec, functor, result_type( & error ) ); - DeviceType::fence(); + DeviceType().fence(); Kokkos::deep_copy( accum, functor.accum ); Kokkos::deep_copy( total, functor.total ); @@ -400,7 +401,7 @@ public: ASSERT_EQ( total, accum ); } - execution_space::fence(); + execution_space().fence(); } }; @@ -495,6 +496,7 @@ struct TestSharedTeam { typename Functor::value_type error_count = 0; Kokkos::parallel_reduce( team_exec, Functor(), result_type( & error_count ) ); + Kokkos::fence(); ASSERT_EQ( error_count, 0 ); } @@ -569,6 +571,8 @@ struct TestLambdaSharedTeam { } }, result_type( & error_count ) ); + Kokkos::fence(); + ASSERT_EQ( error_count, 0 ); } }; @@ -679,6 +683,7 @@ struct TestScratchTeam { Kokkos::parallel_reduce( team_exec.set_scratch_size( 1, Kokkos::PerTeam( team_scratch_size ), Kokkos::PerThread( thread_scratch_size ) ), Functor(), result_type( & error_count ) ); + Kokkos::fence(); ASSERT_EQ( error_count, 0 ); } }; @@ -822,7 +827,6 @@ struct ClassNoShmemSizeFunction { Kokkos::TeamPolicy< TagReduce, ExecSpace, ScheduleType > policy( 10, team_size, 16 ); Kokkos::parallel_reduce( policy.set_scratch_size( 0, Kokkos::PerTeam( per_team0 ), Kokkos::PerThread( per_thread0 ) ).set_scratch_size( 1, Kokkos::PerTeam( per_team1 ), Kokkos::PerThread( per_thread1 ) ), *this, error ); - Kokkos::fence(); ASSERT_EQ( error, 0 ); } @@ -877,7 +881,6 @@ struct ClassWithShmemSizeFunction { Kokkos::parallel_reduce( policy.set_scratch_size( 1, Kokkos::PerTeam( per_team1 ), Kokkos::PerThread( per_thread1 ) ), *this, error ); - Kokkos::fence(); ASSERT_EQ( error, 0 ); } @@ -929,7 +932,6 @@ void test_team_mulit_level_scratch_test_lambda() { count += test_team_mulit_level_scratch_loop_body< ExecSpace >( team ); }, error ); ASSERT_EQ( error, 0 ); - Kokkos::fence(); #endif #endif } diff --git a/lib/kokkos/core/unit_test/TestTeamVector.hpp b/lib/kokkos/core/unit_test/TestTeamVector.hpp index 498d156db3935a8a135d81e0e9c4912b3ac22ef1..45433012f976da86b35a885e0911bc9f019367b3 100644 --- a/lib/kokkos/core/unit_test/TestTeamVector.hpp +++ b/lib/kokkos/core/unit_test/TestTeamVector.hpp @@ -290,17 +290,23 @@ struct functor_team_reduce { functor_team_reduce( Kokkos::View< int, Kokkos::LayoutLeft, ExecutionSpace > flag_ ) : flag( flag_ ) {} typedef typename ExecutionSpace::scratch_memory_space shmem_space; - typedef Kokkos::View< Scalar*, shmem_space, Kokkos::MemoryUnmanaged > shared_int; - unsigned team_shmem_size( int team_size ) const { return shared_int::shmem_size(team_size*13); } + typedef Kokkos::View< Scalar*, shmem_space, Kokkos::MemoryUnmanaged > shared_scalar_t; + unsigned team_shmem_size( int team_size ) const { return shared_scalar_t::shmem_size(team_size*13); } KOKKOS_INLINE_FUNCTION void operator()( typename policy_type::member_type team ) const { Scalar value = Scalar(); + shared_scalar_t shared_value(team.team_scratch(0),1); Kokkos::parallel_reduce( Kokkos::TeamThreadRange( team, 131 ), [&] ( int i, Scalar & val ) { val += i - team.league_rank() + team.league_size() + team.team_size(); }, value ); + + Kokkos::parallel_reduce( Kokkos::TeamThreadRange( team, 131 ), [&] ( int i, Scalar & val ) + { + val += i - team.league_rank() + team.league_size() + team.team_size(); + }, shared_value(0) ); team.team_barrier(); @@ -314,11 +320,20 @@ struct functor_team_reduce { if ( test != value ) { if ( team.league_rank() == 0 ) { - printf( "FAILED team_parallel_reduce %i %i %f %f %lu\n", + printf( "FAILED team_parallel_reduce %i %i %lf %lf %lu\n", team.league_rank(), team.team_rank(), static_cast( test ), static_cast( value ), sizeof( Scalar ) ); } + flag() = 1; + } + if ( test != shared_value(0) ) { + if ( team.league_rank() == 0 ) { + printf( "FAILED team_parallel_reduce with shared result %i %i %lf %lf %lu\n", + team.league_rank(), team.team_rank(), + static_cast( test ), static_cast( shared_value(0) ), sizeof( Scalar ) ); + } + flag() = 1; } }); @@ -335,12 +350,13 @@ struct functor_team_reduce_reducer { functor_team_reduce_reducer( Kokkos::View< int, Kokkos::LayoutLeft, ExecutionSpace > flag_ ) : flag( flag_ ) {} typedef typename ExecutionSpace::scratch_memory_space shmem_space; - typedef Kokkos::View< Scalar*, shmem_space, Kokkos::MemoryUnmanaged > shared_int; - unsigned team_shmem_size( int team_size ) const { return shared_int::shmem_size(team_size*13); } + typedef Kokkos::View< Scalar*, shmem_space, Kokkos::MemoryUnmanaged > shared_scalar_t; + unsigned team_shmem_size( int team_size ) const { return shared_scalar_t::shmem_size(team_size*13); } KOKKOS_INLINE_FUNCTION void operator()( typename policy_type::member_type team ) const { Scalar value = 0; + shared_scalar_t shared_value(team.team_scratch(0),1); Kokkos::parallel_reduce( Kokkos::TeamThreadRange( team, 131 ), [&] ( int i, Scalar & val ) { @@ -348,6 +364,13 @@ struct functor_team_reduce_reducer { }, Kokkos::Sum(value) ); + + Kokkos::parallel_reduce( Kokkos::TeamThreadRange( team, 131 ), [&] ( int i, Scalar & val ) + { + val += i - team.league_rank() + team.league_size() + team.team_size(); + }, + Kokkos::Sum(shared_value(0)) + ); team.team_barrier(); @@ -360,12 +383,19 @@ struct functor_team_reduce_reducer { } if ( test != value ) { - printf( "FAILED team_vector_parallel_reduce_reducer %i %i %f %f\n", + printf( "FAILED team_vector_parallel_reduce_reducer %i %i %lf %lf\n", team.league_rank(), team.team_rank(), static_cast( test ), static_cast( value ) ); flag() = 1; } + if ( test != shared_value(0) ) { + printf( "FAILED team_vector_parallel_reduce_reducer shared value %i %i %lf %lf\n", + team.league_rank(), team.team_rank(), + static_cast( test ), static_cast( shared_value(0) ) ); + + flag() = 1; + } }); } }; @@ -823,7 +853,6 @@ namespace Test { // ( modified from kokkos-tutorials/GTC2016/Exercises/ThreeLevelPar ) #if ( ! defined( KOKKOS_ENABLE_CUDA ) ) || (defined( KOKKOS_ENABLE_CUDA_LAMBDA ) && (8000 <= CUDA_VERSION)) - template< typename ScalarType, class DeviceType > class TestTripleNestedReduce { @@ -843,6 +872,14 @@ public: if( team_size > size_type(DeviceType::execution_space::concurrency())) team_size = size_type(DeviceType::execution_space::concurrency()); +#ifdef KOKKOS_ENABLE_HPX + team_size = 1; + if (!std::is_same::value) + { + team_size = 1; + } +#endif + //typedef Kokkos::LayoutLeft Layout; typedef Kokkos::LayoutRight Layout; @@ -962,6 +999,8 @@ TEST_F( TEST_CATEGORY, triple_nested_parallelism ) } #endif TestTripleNestedReduce< double, TEST_EXECSPACE >( 8192, 2048, 16, 16 ); + TestTripleNestedReduce< double, TEST_EXECSPACE >( 8192, 2048, 16, 33 ); + TestTripleNestedReduce< double, TEST_EXECSPACE >( 8192, 2048, 16, 19 ); #ifdef KOKKOS_ENABLE_ROCM // ROCm doesn't support team sizes not powers of two if (!std::is_same::value) #endif diff --git a/lib/kokkos/core/unit_test/TestTeamVectorRange.hpp b/lib/kokkos/core/unit_test/TestTeamVectorRange.hpp new file mode 100644 index 0000000000000000000000000000000000000000..86c8dab3ff8120a1a4930a62bcf71e1000632264 --- /dev/null +++ b/lib/kokkos/core/unit_test/TestTeamVectorRange.hpp @@ -0,0 +1,464 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include + +#include +#include +#include +#include +#include + +namespace TestTeamVectorRange { + +struct my_complex { + double re, im; + int dummy; + + KOKKOS_INLINE_FUNCTION + my_complex() { + re = 0.0; + im = 0.0; + dummy = 0; + } + + KOKKOS_INLINE_FUNCTION + my_complex( const my_complex & src ) { + re = src.re; + im = src.im; + dummy = src.dummy; + } + + KOKKOS_INLINE_FUNCTION + my_complex & operator=( const my_complex & src ) { + re = src.re; + im = src.im; + dummy = src.dummy; + return *this ; + } + + KOKKOS_INLINE_FUNCTION + my_complex & operator=( const volatile my_complex & src ) { + re = src.re; + im = src.im; + dummy = src.dummy; + return *this ; + } + + KOKKOS_INLINE_FUNCTION + volatile my_complex & operator=( const my_complex & src ) volatile { + re = src.re; + im = src.im; + dummy = src.dummy; + return *this ; + } + + KOKKOS_INLINE_FUNCTION + volatile my_complex & operator=( const volatile my_complex & src ) volatile { + re = src.re; + im = src.im; + dummy = src.dummy; + return *this ; + } + + KOKKOS_INLINE_FUNCTION + my_complex( const volatile my_complex & src ) { + re = src.re; + im = src.im; + dummy = src.dummy; + } + + KOKKOS_INLINE_FUNCTION + my_complex( const double & val ) { + re = val; + im = 0.0; + dummy = 0; + } + + KOKKOS_INLINE_FUNCTION + my_complex & operator+=( const my_complex & src ) { + re += src.re; + im += src.im; + dummy += src.dummy; + return *this; + } + + KOKKOS_INLINE_FUNCTION + void operator+=( const volatile my_complex & src ) volatile { + re += src.re; + im += src.im; + dummy += src.dummy; + } + + KOKKOS_INLINE_FUNCTION + my_complex operator +( const my_complex & src ) { + my_complex tmp = *this; + tmp.re += src.re; + tmp.im += src.im; + tmp.dummy += src.dummy; + return tmp; + } + + KOKKOS_INLINE_FUNCTION + my_complex operator+( const volatile my_complex & src ) volatile { + my_complex tmp = *this; + tmp.re += src.re; + tmp.im += src.im; + tmp.dummy += src.dummy; + return tmp; + } + + KOKKOS_INLINE_FUNCTION + my_complex & operator*=( const my_complex & src ) { + double re_tmp = re * src.re - im * src.im; + double im_tmp = re * src.im + im * src.re; + re = re_tmp; + im = im_tmp; + dummy *= src.dummy; + return *this; + } + + KOKKOS_INLINE_FUNCTION + void operator*=( const volatile my_complex & src ) volatile { + double re_tmp = re * src.re - im * src.im; + double im_tmp = re * src.im + im * src.re; + re = re_tmp; + im = im_tmp; + dummy *= src.dummy; + } + + KOKKOS_INLINE_FUNCTION + bool operator==( const my_complex & src ) { + return ( re == src.re ) && ( im == src.im ) && ( dummy == src.dummy ); + } + + KOKKOS_INLINE_FUNCTION + bool operator!=( const my_complex & src ) { + return ( re != src.re ) || ( im != src.im ) || ( dummy != src.dummy ); + } + + KOKKOS_INLINE_FUNCTION + bool operator!=( const double & val ) { + return ( re != val ) || ( im != 0 ) || ( dummy != 0 ); + } + + KOKKOS_INLINE_FUNCTION + my_complex & operator=( const int & val ) { + re = val; + im = 0.0; + dummy = 0; + return *this; + } + + KOKKOS_INLINE_FUNCTION + my_complex & operator=( const double & val ) { + re = val; + im = 0.0; + dummy = 0; + return *this; + } + + KOKKOS_INLINE_FUNCTION + operator double() { + return re; + } +}; +} + +namespace Kokkos { +template<> +struct reduction_identity { + typedef reduction_identity t_red_ident; + KOKKOS_FORCEINLINE_FUNCTION static TestTeamVectorRange::my_complex sum() + {return TestTeamVectorRange::my_complex(t_red_ident::sum());} + KOKKOS_FORCEINLINE_FUNCTION static TestTeamVectorRange::my_complex prod() + {return TestTeamVectorRange::my_complex(t_red_ident::prod());} +}; +} + +namespace TestTeamVectorRange { + +template< typename Scalar, class ExecutionSpace > +struct functor_teamvector_for { + typedef Kokkos::TeamPolicy< ExecutionSpace > policy_type; + typedef ExecutionSpace execution_space; + + Kokkos::View< int, Kokkos::LayoutLeft, ExecutionSpace > flag; + + functor_teamvector_for( Kokkos::View< int, Kokkos::LayoutLeft, ExecutionSpace > flag_ ) : flag( flag_ ) {} + + typedef typename ExecutionSpace::scratch_memory_space shmem_space; + typedef Kokkos::View< Scalar*, shmem_space, Kokkos::MemoryUnmanaged > shared_int; + unsigned team_shmem_size( int team_size ) const { return shared_int::shmem_size(131); } + + KOKKOS_INLINE_FUNCTION + void operator()( typename policy_type::member_type team ) const { + typedef typename shmem_space::size_type size_type; + const size_type shmemSize = 131; + shared_int values = shared_int( team.team_shmem(), shmemSize ); + + if ( values.data() == nullptr || values.extent(0) < shmemSize ) { + printf( "FAILED to allocate shared memory of size %u\n", + static_cast( shmemSize ) ); + } + else { + // Initialize shared memory. + Kokkos::parallel_for( Kokkos::TeamVectorRange( team, 131 ), [&] ( int i ) { + values( i ) = 0; + }); + // Wait for all memory to be written. + team.team_barrier(); + + // Accumulate value into per thread shared memory. + // This is non blocking. + Kokkos::parallel_for( Kokkos::TeamVectorRange( team, 131 ), [&] ( int i ) + { + values( i ) += i - team.league_rank() + team.league_size() + team.team_size(); + }); + + // Wait for all memory to be written. + team.team_barrier(); + + // One thread per team executes the comparison. + Kokkos::single( Kokkos::PerTeam( team ), [&] () + { + Scalar test = 0; + Scalar value = 0; + + for ( int i = 0; i < 131; ++i ) { + test += i - team.league_rank() + team.league_size() + team.team_size(); + } + + for ( int i = 0; i < 131; ++i ) { + value += values( i ); + } + + if ( test != value ) { + printf ( "FAILED teamvector_parallel_for %i %i %f %f\n", + team.league_rank(), team.team_rank(), + static_cast( test ), static_cast( value ) ); + flag() = 1; + } + }); + } + } +}; + +template< typename Scalar, class ExecutionSpace > +struct functor_teamvector_reduce { + typedef Kokkos::TeamPolicy< ExecutionSpace > policy_type; + typedef ExecutionSpace execution_space; + + Kokkos::View< int, Kokkos::LayoutLeft, ExecutionSpace > flag; + + functor_teamvector_reduce( Kokkos::View< int, Kokkos::LayoutLeft, ExecutionSpace > flag_ ) : flag( flag_ ) {} + + typedef typename ExecutionSpace::scratch_memory_space shmem_space; + typedef Kokkos::View< Scalar*, shmem_space, Kokkos::MemoryUnmanaged > shared_scalar_t; + unsigned team_shmem_size( int team_size ) const { return shared_scalar_t::shmem_size(team_size*13); } + + KOKKOS_INLINE_FUNCTION + void operator()( typename policy_type::member_type team ) const { + Scalar value = Scalar(); + shared_scalar_t shared_value(team.team_scratch(0),1); + + Kokkos::parallel_reduce( Kokkos::TeamVectorRange( team, 131 ), [&] ( int i, Scalar & val ) + { + val += i - team.league_rank() + team.league_size() + team.team_size(); + }, shared_value(0) ); + + team.team_barrier(); + Kokkos::parallel_reduce( Kokkos::TeamVectorRange( team, 131 ), [&] ( int i, Scalar & val ) + { + val += i - team.league_rank() + team.league_size() + team.team_size(); + }, value ); + +// Kokkos::parallel_reduce( Kokkos::TeamVectorRange( team, 131 ), [&] ( int i, Scalar & val ) +// { +// val += i - team.league_rank() + team.league_size() + team.team_size(); +// }, shared_value(0) ); + + team.team_barrier(); + + Kokkos::single( Kokkos::PerTeam( team ), [&] () + { + Scalar test = 0; + + for ( int i = 0; i < 131; ++i ) { + test += i - team.league_rank() + team.league_size() + team.team_size(); + } + + if ( test != value ) { + if ( team.league_rank() == 0 ) { + printf( "FAILED teamvector_parallel_reduce %i %i %lf %lf %lu\n", + team.league_rank(), team.team_rank(), + static_cast( test ), static_cast( value ), sizeof( Scalar ) ); + } + + flag() = 1; + } + if ( test != shared_value(0) ) { + if ( team.league_rank() == 0 ) { + printf( "FAILED teamvector_parallel_reduce with shared result %i %i %lf %lf %lu\n", + team.league_rank(), team.team_rank(), + static_cast( test ), static_cast( shared_value(0) ), sizeof( Scalar ) ); + } + + flag() = 1; + } + }); + } +}; + +template< typename Scalar, class ExecutionSpace > +struct functor_teamvector_reduce_reducer { + typedef Kokkos::TeamPolicy< ExecutionSpace > policy_type; + typedef ExecutionSpace execution_space; + + Kokkos::View< int, Kokkos::LayoutLeft, ExecutionSpace > flag; + + functor_teamvector_reduce_reducer( Kokkos::View< int, Kokkos::LayoutLeft, ExecutionSpace > flag_ ) : flag( flag_ ) {} + + typedef typename ExecutionSpace::scratch_memory_space shmem_space; + typedef Kokkos::View< Scalar*, shmem_space, Kokkos::MemoryUnmanaged > shared_scalar_t; + unsigned team_shmem_size( int team_size ) const { return shared_scalar_t::shmem_size(team_size*13); } + + KOKKOS_INLINE_FUNCTION + void operator()( typename policy_type::member_type team ) const { + Scalar value = 0; + shared_scalar_t shared_value(team.team_scratch(0),1); + + Kokkos::parallel_reduce( Kokkos::TeamVectorRange( team, 131 ), [&] ( int i, Scalar & val ) + { + val += i - team.league_rank() + team.league_size() + team.team_size(); + }, + Kokkos::Sum(value) + ); + + Kokkos::parallel_reduce( Kokkos::TeamVectorRange( team, 131 ), [&] ( int i, Scalar & val ) + { + val += i - team.league_rank() + team.league_size() + team.team_size(); + }, + Kokkos::Sum(shared_value(0)) + ); + + team.team_barrier(); + + Kokkos::single( Kokkos::PerTeam( team ), [&] () + { + Scalar test = 0; + + for ( int i = 0; i < 131; ++i ) { + test += i - team.league_rank() + team.league_size() + team.team_size(); + } + + if ( test != value ) { + printf( "FAILED teamvector_parallel_reduce_reducer %i %i %lf %lf\n", + team.league_rank(), team.team_rank(), + static_cast( test ), static_cast( value ) ); + + flag() = 1; + } + if ( test != shared_value(0) ) { + printf( "FAILED teamvector_parallel_reduce_reducer shared value %i %i %lf %lf\n", + team.league_rank(), team.team_rank(), + static_cast( test ), static_cast( shared_value(0) ) ); + + flag() = 1; + } + }); + } +}; + +template< typename Scalar, class ExecutionSpace > +bool test_scalar( int nteams, int team_size, int test ) { + Kokkos::View< int, Kokkos::LayoutLeft, ExecutionSpace > d_flag( "flag" ); + typename Kokkos::View< int, Kokkos::LayoutLeft, ExecutionSpace >::HostMirror h_flag( "h_flag" ); + h_flag() = 0; + Kokkos::deep_copy( d_flag, h_flag ); + + if ( test == 0 ) { + Kokkos::parallel_for( "Test::TeamVectorFor", Kokkos::TeamPolicy< ExecutionSpace >( nteams, team_size, 8 ), + functor_teamvector_for< Scalar, ExecutionSpace >( d_flag ) ); + } + else if ( test == 1 ) { + Kokkos::parallel_for( "Test::TeamVectorReduce", Kokkos::TeamPolicy< ExecutionSpace >( nteams, team_size, 8 ), + functor_teamvector_reduce< Scalar, ExecutionSpace >( d_flag ) ); + } + else if ( test == 2 ) { + Kokkos::parallel_for( "Test::TeamVectorReduceReducer", Kokkos::TeamPolicy< ExecutionSpace >( nteams, team_size, 8 ), + functor_teamvector_reduce_reducer< Scalar, ExecutionSpace >( d_flag ) ); + } + + Kokkos::deep_copy( h_flag, d_flag ); + + return ( h_flag() == 0 ); +} + +template< class ExecutionSpace > +bool Test( int test ) { + bool passed = true; + + int team_size = 33; + if( team_size > int(ExecutionSpace::concurrency())) + team_size = int(ExecutionSpace::concurrency()); + passed = passed && test_scalar< int, ExecutionSpace >( 317, team_size, test ); + passed = passed && test_scalar< long long int, ExecutionSpace >( 317, team_size, test ); + passed = passed && test_scalar< float, ExecutionSpace >( 317, team_size, test ); + passed = passed && test_scalar< double, ExecutionSpace >( 317, team_size, test ); + passed = passed && test_scalar< my_complex, ExecutionSpace >( 317, team_size, test ); + + return passed; +} + +} // namespace TestTeamVectorRange + +namespace Test { + +TEST_F( TEST_CATEGORY, team_teamvector_range ) +{ + ASSERT_TRUE( ( TestTeamVectorRange::Test< TEST_EXECSPACE >( 0 ) ) ); + ASSERT_TRUE( ( TestTeamVectorRange::Test< TEST_EXECSPACE >( 1 ) ) ); + ASSERT_TRUE( ( TestTeamVectorRange::Test< TEST_EXECSPACE >( 2 ) ) ); +} +} diff --git a/lib/kokkos/core/unit_test/TestTile.hpp b/lib/kokkos/core/unit_test/TestTile.hpp index 704c7f994090144f034a1c435d0bd85af80f8ec6..a58755dc9bb1c7c05f9d6d8c83af395a8cd5d7ae 100644 --- a/lib/kokkos/core/unit_test/TestTile.hpp +++ b/lib/kokkos/core/unit_test/TestTile.hpp @@ -42,6 +42,9 @@ #ifndef TEST_TILE_HPP #define TEST_TILE_HPP +//======================================================================== +#ifdef KOKKOS_ENABLE_DEPRECATED_CODE + #include #include @@ -166,4 +169,8 @@ TEST_F( TEST_CATEGORY, tile_layout ) } } + +#endif // KOKKOS_ENABLE_DEPRECATED_CODE +//===================================================================== + #endif //TEST_TILE_HPP diff --git a/lib/kokkos/core/unit_test/TestViewAPI.hpp b/lib/kokkos/core/unit_test/TestViewAPI.hpp index 2ebd48cd61451ad9bfddaee32c822f89e37dc1f9..e332bebff082e7169104c6e48e9fa068a9cd617f 100644 --- a/lib/kokkos/core/unit_test/TestViewAPI.hpp +++ b/lib/kokkos/core/unit_test/TestViewAPI.hpp @@ -827,6 +827,48 @@ struct TestViewMirror ASSERT_EQ( a_org(5), a_h3(5) ); } + template< class MemoryTraits, class Space > + struct CopyUnInit { + typedef typename Kokkos::Impl::MirrorViewType::view_type mirror_view_type; + + mirror_view_type a_d; + + KOKKOS_INLINE_FUNCTION + CopyUnInit( mirror_view_type & a_d_ ) : a_d(a_d_) { + } + + KOKKOS_INLINE_FUNCTION + void operator() (const typename Space::size_type i) const { + a_d(i) = (double)(10-i); + } + + }; + + template< class MemoryTraits > + void static test_mirror_no_initialize() { + Kokkos::View< double*, Layout, Kokkos::HostSpace > a_org( "A", 10 ); + Kokkos::View< double*, Layout, Kokkos::HostSpace, MemoryTraits > a_h = a_org; + + for (int i = 0; i < 10; i++) + { + a_h(i) = (double)i; + } + auto a_d = Kokkos::create_mirror_view( DeviceType(), a_h, Kokkos::WithoutInitializing ); + + int equal_ptr_h_d = (a_h.data() == a_d.data()) ? 1 : 0; + constexpr int is_same_memspace = std::is_same< Kokkos::HostSpace, typename DeviceType::memory_space >::value ? 1 : 0; + + ASSERT_EQ( equal_ptr_h_d, is_same_memspace); + + Kokkos::parallel_for( Kokkos::RangePolicy< typename DeviceType::execution_space >( 0, int(10)), CopyUnInit< MemoryTraits, DeviceType >(a_d)); + + Kokkos::deep_copy( a_h, a_d ); + + for (int i = 0; i < 10; i++) + { + ASSERT_EQ(a_h(i), (double)(10-i)); + } + } void static testit() { test_mirror< Kokkos::MemoryTraits<0> >(); @@ -835,6 +877,8 @@ struct TestViewMirror test_mirror_view< Kokkos::MemoryTraits >(); test_mirror_copy< Kokkos::MemoryTraits<0> >(); test_mirror_copy< Kokkos::MemoryTraits >(); + test_mirror_no_initialize< Kokkos::MemoryTraits<0> >(); + test_mirror_no_initialize< Kokkos::MemoryTraits >(); } }; @@ -865,7 +909,7 @@ public: } static void run_test_view_operator_a() { - {TestViewOperator< T, device > f; Kokkos::parallel_for(int(N0),f);} + {TestViewOperator< T, device > f; Kokkos::parallel_for(int(N0),f); Kokkos::fence();} #ifndef KOKKOS_ENABLE_OPENMPTARGET TestViewOperator_LeftAndRight< int[2][3][4][2][3][4], device >f6; f6.testit(); TestViewOperator_LeftAndRight< int[2][3][4][2][3], device >f5; f5.testit(); diff --git a/lib/kokkos/core/unit_test/TestViewAPI_e.hpp b/lib/kokkos/core/unit_test/TestViewAPI_e.hpp index efb34a64cc06967d228839e3f709e84a0b5d95e3..76815dc11243a8d4793b11ebc3b5325c41c8f0e7 100644 --- a/lib/kokkos/core/unit_test/TestViewAPI_e.hpp +++ b/lib/kokkos/core/unit_test/TestViewAPI_e.hpp @@ -194,6 +194,7 @@ inline void test_anonymous_space() { d_anon_dyn_view(j) += 42; } }); + Kokkos::fence(); #endif } @@ -201,4 +202,45 @@ TEST_F( TEST_CATEGORY, anonymous_space ) { test_anonymous_space(); } + +template +struct TestViewOverloadResolution { + // Overload based on value_type and rank + static int foo(Kokkos::View a) { + return 1; + } + static int foo(Kokkos::View a) { + return 2; + } + static int foo(Kokkos::View a) { + return 3; + } + + // Overload based on compile time dimensions + static int bar(Kokkos::View a) { + return 4; + } + static int bar(Kokkos::View a) { + return 5; + } + + static void test_function_overload() { + Kokkos::View a("A",10,3); + int data_type_1 = foo(a); + int data_type_3 = foo(Kokkos::View(a)); + Kokkos::View b("B",10,3,4); + int data_type_2 = foo(b); + Kokkos::View c(a); + int static_extent = bar(c); + ASSERT_EQ(1,data_type_1); + ASSERT_EQ(3,data_type_2); + ASSERT_EQ(1,data_type_3); + ASSERT_EQ(4,static_extent); + } +}; + +TEST_F( TEST_CATEGORY, view_overload_resolution ) +{ + TestViewOverloadResolution::test_function_overload(); +} } diff --git a/lib/kokkos/core/unit_test/TestViewMapping_a.hpp b/lib/kokkos/core/unit_test/TestViewMapping_a.hpp index 03d5e501b9dad43e4882539fc1b8b2d6ab6a4fd4..69247902cd092db8c354998194c7bcc82799c04f 100644 --- a/lib/kokkos/core/unit_test/TestViewMapping_a.hpp +++ b/lib/kokkos/core/unit_test/TestViewMapping_a.hpp @@ -1012,12 +1012,14 @@ void test_view_mapping() ASSERT_EQ( a.use_count(), 1 ); ASSERT_EQ( b.use_count(), 0 ); -#if !defined( KOKKOS_ENABLE_CUDA_LAMBDA ) && !defined( KOKKOS_ENABLE_ROCM ) +// TODO: a.use_count() and x.use_count() are 0 with the asynchronous HPX backend. Why? +#if !defined( KOKKOS_ENABLE_CUDA_LAMBDA ) && !defined( KOKKOS_ENABLE_ROCM ) && \ + !(defined( KOKKOS_ENABLE_HPX ) && defined( KOKKOS_ENABLE_HPX_ASYNC_DISPATCH )) // Cannot launch host lambda when CUDA lambda is enabled. typedef typename Kokkos::Impl::HostMirror< Space >::Space::execution_space host_exec_space; - Kokkos::parallel_for( Kokkos::RangePolicy< host_exec_space >( 0, 10 ), KOKKOS_LAMBDA ( int i ) { + Kokkos::parallel_for( Kokkos::RangePolicy< host_exec_space >( 0, 10 ), KOKKOS_LAMBDA ( int ) { // 'a' is captured by copy, and the capture mechanism converts 'a' to an // unmanaged copy. When the parallel dispatch accepts a move for the // lambda, this count should become 1. diff --git a/lib/kokkos/core/unit_test/TestViewMapping_b.hpp b/lib/kokkos/core/unit_test/TestViewMapping_b.hpp index 7c7807f60d5dccf30b0eb90e79015a2a42eccaab..36fc0461a4fb837ae1f988799e463ac4efbb1749 100644 --- a/lib/kokkos/core/unit_test/TestViewMapping_b.hpp +++ b/lib/kokkos/core/unit_test/TestViewMapping_b.hpp @@ -173,12 +173,12 @@ void test_view_mapping_class_value() { typedef typename Space::execution_space ExecSpace; - ExecSpace::fence(); + ExecSpace().fence(); { Kokkos::View< MappingClassValueType, ExecSpace > a( "a" ); - ExecSpace::fence(); + ExecSpace().fence(); } - ExecSpace::fence(); + ExecSpace().fence(); } TEST_F( TEST_CATEGORY , view_mapping_class_value ) diff --git a/lib/kokkos/core/unit_test/TestViewMapping_subview.hpp b/lib/kokkos/core/unit_test/TestViewMapping_subview.hpp index 0c2d22e013717a11975a87be6c2dbecb1b16c7f6..62bd582871a71bd26277c183873843767724e16f 100644 --- a/lib/kokkos/core/unit_test/TestViewMapping_subview.hpp +++ b/lib/kokkos/core/unit_test/TestViewMapping_subview.hpp @@ -201,6 +201,7 @@ struct TestViewMappingSubview long error_count = -1; Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace >( 0, 1 ), *this, error_count ); + ASSERT_EQ( error_count, 0 ); } }; diff --git a/lib/kokkos/core/unit_test/TestViewSubview.hpp b/lib/kokkos/core/unit_test/TestViewSubview.hpp index 207fbb148d14ba720d3f77d4d9d6718b424a355b..bffc77181f14ff0f272950628f1154ae8edb88f0 100644 --- a/lib/kokkos/core/unit_test/TestViewSubview.hpp +++ b/lib/kokkos/core/unit_test/TestViewSubview.hpp @@ -48,6 +48,86 @@ #include #include #include +#include + +// TODO @refactoring move this to somewhere common + +//------------------------------------------------------------------------------ + +template +struct _kokkos____________________static_test_failure_____; + +template +struct static_predicate_message {}; + +//------------------------------------------------------------------------------ + +template class, class...> +struct static_assert_predicate_true_impl; + +template