Loading unittest/force-styles/tests/fix-timestep-heat.yaml 0 → 100644 +75 −0 Original line number Diff line number Diff line --- lammps_version: 21 Jul 2020 date_generated: Thu Aug 20 11:33:32 202 epsilon: 1e-14 prerequisites: ! | atom full fix heat pre_commands: ! "" post_commands: ! | fix move all nve fix test solute heat 1 1.0 input_file: in.fourmol natoms: 29 global_scalar: 1.00047909696244 run_pos: ! |2 1 -2.7039206272739091e-01 2.4913335723666430e+00 -1.6693130167273956e-01 2 3.1013122348985955e-01 2.9613751388101677e+00 -8.5458433717516069e-01 3 -7.0407046530536455e-01 1.2305035631063204e+00 -6.2780993971524923e-01 4 -1.5818653515172245e+00 1.4836722558052056e+00 -1.2539731099220819e+00 5 -9.0729659290218656e-01 9.2648050250326452e-01 3.9952878672981496e-01 6 2.4804753781442848e-01 2.8346961034358958e-01 -1.2311112618360358e+00 7 3.4143399505176802e-01 -2.2736869207935453e-02 -2.5296136041918276e+00 8 1.1744122456722497e+00 -4.8867344020507308e-01 -6.3760786971274219e-01 9 1.3800838758990404e+00 -2.5278997401038722e-01 2.8365115477179964e-01 10 2.0512673156166543e+00 -1.4605826259104389e+00 -9.8333304318885928e-01 11 1.7877609794397626e+00 -1.9922437677571538e+00 -1.8891394482979471e+00 12 3.0063341848006639e+00 -4.9015142842044840e-01 -1.6232369045344748e+00 13 4.0516478244174330e+00 -8.9190250697811813e-01 -1.6400217144061131e+00 14 2.6067088077300578e+00 -4.1802411558417674e-01 -2.6635148144403171e+00 15 2.9694091873770669e+00 5.5411544249931133e-01 -1.2340870808875544e+00 16 2.6748266077434444e+00 -2.4125169150586823e+00 -2.3726424201425803e-02 17 2.2152755203467707e+00 -2.0897210274208402e+00 1.1966006679918186e+00 18 2.1369701704215416e+00 3.0158507413997895e+00 -3.5179348337424394e+00 19 1.5355837136093928e+00 2.6255292355414683e+00 -4.2353987779905546e+00 20 2.7727573005682360e+00 3.6923910449620405e+00 -3.9330842459136872e+00 21 4.9040128073047935e+00 -4.0752348172813910e+00 -3.6210314709701801e+00 22 4.3582355554436729e+00 -4.2126119427280635e+00 -4.4612844196300880e+00 23 5.7439382849297180e+00 -3.5821957939270974e+00 -3.8766361295925305e+00 24 2.0689243582377257e+00 3.1513346907228827e+00 3.1550389754739294e+00 25 1.3045351331428443e+00 3.2665125705826354e+00 2.5111855257298399e+00 26 2.5809237402704706e+00 4.0117602605479190e+00 3.2212060529081925e+00 27 -1.9611343130333823e+00 -4.3563411931334990e+00 2.1098293115552123e+00 28 -2.7473562684515067e+00 -4.0200819932382315e+00 1.5830052163435726e+00 29 -1.3126000191364291e+00 -3.5962518039481113e+00 2.2746342468739411e+00 run_vel: ! |2 1 8.2204608846539063e-03 1.6609471633394227e-02 4.8128871791763917e-03 2 5.5163240898145052e-03 5.2749242611661324e-03 -1.3910506666667750e-03 3 -8.2968732116620123e-03 -1.2964295167853673e-02 -4.1206310536427739e-03 4 -3.8075264813344049e-03 -6.6260296630510657e-03 -1.1834405018499720e-03 5 -1.1103832677307980e-02 -9.9325952920669251e-03 -2.8549252069661464e-03 6 -3.9875428900868530e-02 4.7062440053367148e-02 3.7335213186391325e-02 7 9.0741330040784577e-04 -1.0188152669802473e-02 -5.1829007032815316e-02 8 7.9419910892669122e-03 -3.3766493400557498e-03 3.4733301026857920e-02 9 1.5898395946189422e-03 3.7172994488528194e-03 1.5152458824495398e-02 10 2.9353482911759612e-02 -2.9391229060219796e-02 -1.5100207371312614e-02 11 -4.8178704017648438e-03 -3.7907264886197748e-03 -2.3997682360441179e-03 12 2.2945908731372960e-03 -3.6071943605981907e-04 -3.0991093100832916e-03 13 2.8239515248589409e-03 5.9007175306100825e-03 -8.0904600793516176e-04 14 3.5388608678313949e-03 -5.8841838864859214e-03 -4.0237635208516974e-03 15 -1.9334721535550830e-03 -5.9333328189870010e-03 6.3750701628706554e-03 16 1.8769054658204255e-02 -1.3336664426271041e-02 -4.5837568812631971e-02 17 -1.2953171556495174e-02 9.8061425326315191e-03 3.7494465334416853e-02 18 -8.0065792982680743e-04 -8.6270466210164353e-04 -1.4483041097384591e-03 19 1.2452390849353537e-03 -2.5061097043873317e-03 7.2998630959149723e-03 20 3.5930060239749706e-03 3.6938860332742119e-03 3.2322732677889567e-03 21 -1.4689220680373268e-03 -2.7352126917984138e-04 7.0581627972699640e-04 22 -7.0694199262180185e-03 -4.2577148912323459e-03 2.8079117893057252e-04 23 6.0446963095191139e-03 -1.4000131608108272e-03 2.5819754868763563e-03 24 3.1926367011384128e-04 -9.9445665566967991e-04 1.4999995210148749e-04 25 1.3789753264027645e-04 -4.4335894916714301e-03 -8.1808139380915132e-04 26 2.0485904021562374e-03 2.7813358625549847e-03 4.3245727133461040e-03 27 4.5604120739958147e-04 -1.0305522979156413e-03 2.1188058932601896e-04 28 -6.2544520867527879e-03 1.4127711163464771e-03 -1.8429821878681780e-03 29 6.4110631457159361e-04 3.1273432723974521e-03 3.7253671108839165e-03 ... unittest/force-styles/tests/fix-timestep-heat_region.yaml 0 → 100644 +76 −0 Original line number Diff line number Diff line --- lammps_version: 21 Jul 2020 date_generated: Thu Aug 20 11:33:32 202 epsilon: 2e-13 prerequisites: ! | atom full fix heat pre_commands: ! "" post_commands: ! | region half block 0 EDGE EDGE EDGE EDGE EDGE fix move all nve fix test solute heat 1 1.0 region half input_file: in.fourmol natoms: 29 global_scalar: 1.00050043255327 run_pos: ! |2 1 -2.7045516854545643e-01 2.4912167937864709e+00 -1.6695868522994808e-01 2 3.1012617560237793e-01 2.9613834371126906e+00 -8.5458315336628909e-01 3 -7.0398863920666477e-01 1.2305544115512577e+00 -6.2777309238165202e-01 4 -1.5818158490525842e+00 1.4837406020806230e+00 -1.2538713005425373e+00 5 -9.0719780571723585e-01 9.2652122977761775e-01 3.9954214194872850e-01 6 2.4803174746198961e-01 2.8348755820178456e-01 -1.2311043034768421e+00 7 3.4142784734251791e-01 -2.2734964370299704e-02 -2.5296325573005434e+00 8 1.1744083319824079e+00 -4.8866975195490364e-01 -6.3760413753730216e-01 9 1.3800790647277690e+00 -2.5278646285306139e-01 2.8365071702435513e-01 10 2.0512683803876071e+00 -1.4605838781881519e+00 -9.8334128330337756e-01 11 1.7877533188141610e+00 -1.9922407291459043e+00 -1.8891472445992543e+00 12 3.0063294371894229e+00 -4.9014686486039077e-01 -1.6232434055398743e+00 13 4.0516460250452999e+00 -8.9189262415286041e-01 -1.6400272144528243e+00 14 2.6067032009635347e+00 -4.1802400079391500e-01 -2.6635239882033113e+00 15 2.9693983903025920e+00 5.5411639147029756e-01 -1.2340872509024579e+00 16 2.6748251207092570e+00 -2.4125155700112826e+00 -2.3741759570257169e-02 17 2.2152664499600916e+00 -2.0897128530550053e+00 1.1966066554673667e+00 18 2.1369701704203949e+00 3.0158507413960924e+00 -3.5179348337433018e+00 19 1.5355837136092656e+00 2.6255292355411730e+00 -4.2353987779904410e+00 20 2.7727573005683035e+00 3.6923910449619388e+00 -3.9330842459138440e+00 21 4.9040128073044897e+00 -4.0752348172812738e+00 -3.6210314709701157e+00 22 4.3582355554436569e+00 -4.2126119427280502e+00 -4.4612844196300676e+00 23 5.7439382849296994e+00 -3.5821957939270987e+00 -3.8766361295925256e+00 24 2.0689243582394625e+00 3.1513346907196507e+00 3.1550389754780550e+00 25 1.3045351331486805e+00 3.2665125705830844e+00 2.5111855257419240e+00 26 2.5809237402709475e+00 4.0117602605480149e+00 3.2212060529088347e+00 27 -1.9611343130332981e+00 -4.3563411931332059e+00 2.1098293115552846e+00 28 -2.7473562684515063e+00 -4.0200819932382226e+00 1.5830052163435782e+00 29 -1.3126000191364560e+00 -3.5962518039480784e+00 2.2746342468739522e+00 run_vel: ! |2 1 8.1713962875410717e-03 1.6517945647642824e-02 4.7898933561615793e-03 2 5.5095519596435414e-03 5.2773074753686890e-03 -1.3870456038348009e-03 3 -8.2362259603719554e-03 -1.2919723153061063e-02 -4.0940961198097777e-03 4 -3.7697810082129427e-03 -6.5725964216033200e-03 -1.1188515654343757e-03 5 -1.1022290474803397e-02 -9.8903287993508948e-03 -2.8409899187084964e-03 6 -3.9886816732150651e-02 4.7075046515431755e-02 3.7339317277500464e-02 7 9.0276635550386880e-04 -1.0186959206607624e-02 -5.1841633648081399e-02 8 7.9388736789968942e-03 -3.3742708995381609e-03 3.4736964735818832e-02 9 1.5863501003969612e-03 3.7198864635328466e-03 1.5153559452646726e-02 10 2.9354733202945054e-02 -2.9393160374179380e-02 -1.5106209164545806e-02 11 -4.8236546630161829e-03 -3.7889846952872887e-03 -2.4047486728993660e-03 12 2.2910776416666390e-03 -3.5784362521244621e-04 -3.1033633017964381e-03 13 2.8222434313042825e-03 5.9073526148816164e-03 -8.1250421746043272e-04 14 3.5349142603834597e-03 -5.8843039888813340e-03 -4.0296209225974041e-03 15 -1.9410409672033242e-03 -5.9329655599777795e-03 6.3753187167065965e-03 16 1.8767835151863348e-02 -1.3336066982564815e-02 -4.5847831610948575e-02 17 -1.2959756512480821e-02 9.8115334427568059e-03 3.7498986341988394e-02 18 -8.0065793226746817e-04 -8.6270466929210703e-04 -1.4483041112966397e-03 19 1.2452390846436621e-03 -2.5061097049724470e-03 7.2998630961219231e-03 20 3.5930060240726503e-03 3.6938860330500011e-03 3.2322732675016358e-03 21 -1.4689220686475331e-03 -2.7352126893593113e-04 7.0581627989192426e-04 22 -7.0694199262534164e-03 -4.2577148912042589e-03 2.8079117896760648e-04 23 6.0446963094815875e-03 -1.4000131608149012e-03 2.5819754868879928e-03 24 3.1926367355502542e-04 -9.9445666196931650e-04 1.4999996018086635e-04 25 1.3789754403736464e-04 -4.4335894907964954e-03 -8.1808137008148229e-04 26 2.0485904030824865e-03 2.7813358626968899e-03 4.3245727146194084e-03 27 4.5604120757971478e-04 -1.0305522973693762e-03 2.1188058947067844e-04 28 -6.2544520867522093e-03 1.4127711163589287e-03 -1.8429821878561329e-03 29 6.4110631452801183e-04 3.1273432724636127e-03 3.7253671109057549e-03 ... unittest/force-styles/tests/fix-timestep-oneway.yaml 0 → 100644 +75 −0 Original line number Diff line number Diff line --- lammps_version: 21 Jul 2020 date_generated: Thu Aug 20 11:37:30 202 epsilon: 2e-14 prerequisites: ! | atom full fix oneway pre_commands: ! "" post_commands: ! | region half block 0 EDGE EDGE EDGE EDGE EDGE fix move all nve fix test solute oneway 2 half -y input_file: in.fourmol natoms: 29 run_pos: ! |2 1 -2.7047618095392179e-01 2.4911469189358306e+00 -1.6692401228425208e-01 2 3.1025349629009019e-01 2.9472653901107142e+00 -8.5485491700807825e-01 3 -7.0385556089584089e-01 1.2303502543732501e+00 -6.2785247942146183e-01 4 -1.5818198828852823e+00 1.4837399793754524e+00 -1.2538647123467073e+00 5 -9.0722780949789072e-01 9.2656373934148129e-01 3.9954873459825613e-01 6 2.4572906081647772e-01 2.2662856152478866e-01 -1.2314616224442569e+00 7 3.4152853792370980e-01 -2.2587796952222759e-02 -2.5302214709608397e+00 8 1.1763167666406080e+00 -4.8986239651190583e-01 -6.3659912074735214e-01 9 1.3800050434862625e+00 -2.5477387311060351e-01 2.8357256459218710e-01 10 2.0510927728888277e+00 -1.4604393620614711e+00 -9.8322399426103346e-01 11 1.7878020874369587e+00 -1.9921855113347922e+00 -1.8890603517151943e+00 12 3.0063075255323635e+00 -4.9017635969960466e-01 -1.6231982730684427e+00 13 4.0514763441502613e+00 -9.0412055754628939e-01 -1.6399834237399507e+00 14 2.6066917725889338e+00 -4.1789288163466071e-01 -2.6633986505116840e+00 15 2.9695919971768849e+00 5.5422444219563227e-01 -1.2341928931352946e+00 16 2.6748250069281929e+00 -2.4124278961236234e+00 -2.3728424669223251e-02 17 2.2152703179756155e+00 -2.1024946348377505e+00 1.1965279507876438e+00 18 2.1369701725185268e+00 3.0158507435194810e+00 -3.5179348363191054e+00 19 1.5355837137666746e+00 2.6255292357321207e+00 -4.2353987783569922e+00 20 2.7727573006353436e+00 3.6923910450316884e+00 -3.9330842459868829e+00 21 4.9040128071897611e+00 -4.0752348171809007e+00 -3.6210314708398150e+00 22 4.3582355554394283e+00 -4.2126119427234849e+00 -4.4612844196248274e+00 23 5.7439382849236509e+00 -3.5821957939236126e+00 -3.8766361295876113e+00 24 2.0689243583615129e+00 3.1513346910203999e+00 3.1550389758807591e+00 25 1.3045351331729713e+00 3.2665125706210199e+00 2.5111855258230671e+00 26 2.5809237402788807e+00 4.0117602605575184e+00 3.2212060529195918e+00 27 -1.9611343126421106e+00 -4.3563411929215512e+00 2.1098293113362754e+00 28 -2.7473562684363926e+00 -4.0200819932238128e+00 1.5830052163318067e+00 29 -1.3126000191174594e+00 -3.5962518039167004e+00 2.2746342468404586e+00 run_vel: ! |2 1 8.1326174405685538e-03 1.6373582405067897e-02 4.8585182845455712e-03 2 5.8837270552731073e-03 -3.8462177816659640e-03 -1.8252141024960109e-03 3 -7.9399681860454797e-03 -1.3357358988237270e-02 -4.2730671715123869e-03 4 -3.7780113133276580e-03 -6.5743891894956162e-03 -1.1035572233443962e-03 5 -1.1085221038212844e-02 -9.8001947813787463e-03 -2.8273871920293852e-03 6 -4.4609854497583340e-02 -9.7839249254203604e-05 3.6924991223868768e-02 7 1.0934231181106860e-03 -1.0089285632286154e-02 -5.3249469251759558e-02 8 1.1560535930914618e-02 -5.6066644056948153e-03 3.6822039089518199e-02 9 1.4771202752655284e-03 -5.6592086266267754e-04 1.5171444723794314e-02 10 2.9271043168403336e-02 -2.9358480133029913e-02 -1.5005615223104311e-02 11 -4.7875281915863753e-03 -3.7453316510457036e-03 -2.3468300203430535e-03 12 2.2834176839311377e-03 -4.3515859810651467e-04 -3.0819324216779676e-03 13 2.6230282912195722e-03 -2.0881180762184043e-03 -7.5926690606763453e-04 14 3.5152226503095563e-03 -5.7947608006153036e-03 -3.9443660790893708e-03 15 -1.7252289081148742e-03 -5.8594002554889441e-03 6.3130243598528216e-03 16 1.8891310917764224e-02 -1.3304701477320883e-02 -4.6130643779722584e-02 17 -1.3044825131788665e-02 -1.0948885072697287e-04 3.7651903933941855e-02 18 -8.0065345596261577e-04 -8.6270011841448470e-04 -1.4483096327016056e-03 19 1.2452394264962181e-03 -2.5061092911310904e-03 7.2998623124420486e-03 20 3.5930061968237606e-03 3.6938862165703744e-03 3.2322730789814671e-03 21 -1.4689223169009637e-03 -2.7352105166082084e-04 7.0581656206526917e-04 22 -7.0694199349272012e-03 -4.2577148814134033e-03 2.8079119193959233e-04 23 6.0446962950641515e-03 -1.4000131542342578e-03 2.5819754985491735e-03 24 3.1926393975974753e-04 -9.9445602961140004e-04 1.5000082490018062e-04 25 1.3789760155372187e-04 -4.4335894098053909e-03 -8.1808118996691559e-04 26 2.0485904240939170e-03 2.7813358894480207e-03 4.3245727380701038e-03 27 4.5604203985628975e-04 -1.0305518414984829e-03 2.1188012356040164e-04 28 -6.2544520512869215e-03 1.4127711484694747e-03 -1.8429822119848576e-03 29 6.4110636043558319e-04 3.1273433469853644e-03 3.7253670393426058e-03 ... unittest/force-styles/tests/fix-timestep-smd_couple.yaml 0 → 100644 +76 −0 Original line number Diff line number Diff line --- lammps_version: 21 Jul 2020 date_generated: Thu Aug 20 15:09:24 202 epsilon: 2e-14 prerequisites: ! | atom full fix smd pre_commands: ! "" post_commands: ! | fix move all nve fix test solute smd cvel 10.0 0.1 couple solvent 10.0 1.0 1.0 1.0 2.0 input_file: in.fourmol natoms: 29 global_vector: ! |- 7 -72.83531855892923 -0.196791262041319 -14.912414089985008 -73.61374596861104 10.22450493836208 2.1932886239044738 -20.095737519339888 run_pos: ! |2 1 -2.7085304656293185e-01 2.4912152475022742e+00 -1.6704025118469737e-01 2 3.0964284696722733e-01 2.9612347200787621e+00 -8.5474536359532893e-01 3 -7.0438296281170154e-01 1.2305502525149410e+00 -6.2785700264328181e-01 4 -1.5822133824205895e+00 1.4837400388625865e+00 -1.2539528168237717e+00 5 -9.0759508550190560e-01 9.2652029582265827e-01 3.9946037166251708e-01 6 2.4791975647570483e-01 2.8312947189648574e-01 -1.2315050663503615e+00 7 3.4103782771519031e-01 -2.2647293987447220e-02 -2.5293108747275612e+00 8 1.1739577741554159e+00 -4.8863302870296887e-01 -6.3791606231529363e-01 9 1.3796549741809916e+00 -2.5274795333668859e-01 2.8345812565266798e-01 10 2.0506790732777818e+00 -1.4604071170391433e+00 -9.8331918401011098e-01 11 1.7874057456650441e+00 -1.9921870703165077e+00 -1.8891419779716803e+00 12 3.0059032551814853e+00 -4.9013424792343857e-01 -1.6232715439582555e+00 13 4.0511428471536961e+00 -8.9202085909185758e-01 -1.6400822862055378e+00 14 2.6062988857828220e+00 -4.1789328267877440e-01 -2.6634820940947481e+00 15 2.9691312698020473e+00 5.5422538862379589e-01 -1.2342839353957762e+00 16 2.6743055207478394e+00 -2.4124126484767130e+00 -2.3517479338638077e-02 17 2.2149603297496956e+00 -2.0897992617275909e+00 1.1962333462403589e+00 18 2.1378094078325103e+00 3.0158523102634658e+00 -3.5177622490954024e+00 19 1.5364229511149388e+00 2.6255308044880663e+00 -4.2352261932825792e+00 20 2.7735965380780421e+00 3.6923926139156205e+00 -3.9329116612056016e+00 21 4.9048520448527411e+00 -4.0752332484056524e+00 -3.6208588863440658e+00 22 4.3590747929533418e+00 -4.2126103737771068e+00 -4.4611118349224217e+00 23 5.7447775224431767e+00 -3.5821942249773771e+00 -3.8764635448856604e+00 24 2.0697635957741514e+00 3.1513362597229975e+00 3.1552115603004398e+00 25 1.3053743707010015e+00 3.2665141395776693e+00 2.5113581105741560e+00 26 2.5817629777855804e+00 4.0117618295061046e+00 3.2213786376280096e+00 27 -1.9611343130182652e+00 -4.3563411931206666e+00 2.1098293115414122e+00 28 -2.7473562684507415e+00 -4.0200819932373095e+00 1.5830052163429609e+00 29 -1.3126000191347424e+00 -3.5962518039468825e+00 2.2746342468721439e+00 run_vel: ! |2 1 7.7726230019725968e-03 1.6515604235752497e-02 4.7084528102094153e-03 2 5.0521980037732178e-03 5.1783680709551741e-03 -1.5190666845241786e-03 3 -8.6277806782930240e-03 -1.2927353561091700e-02 -4.1801915954398361e-03 4 -4.1678555976319975e-03 -6.5730910791134793e-03 -1.2002375519405187e-03 5 -1.1419912349849785e-02 -9.8914799705415533e-03 -2.9228473059740171e-03 6 -4.0074614510611659e-02 4.6816259489624000e-02 3.7066718541337952e-02 7 5.1238834094741094e-04 -1.0129326104255250e-02 -5.1650025361320608e-02 8 7.5085199000192969e-03 -3.3515273526413349e-03 3.4475324998200864e-02 9 1.1664662767161271e-03 3.7357527367169775e-03 1.4965635304900535e-02 10 2.8803495470410563e-02 -2.9250380570349056e-02 -1.5099850889577411e-02 11 -5.1815475072653321e-03 -3.7489403643505910e-03 -2.4281839126702367e-03 12 1.8716938827550544e-03 -3.4854325654219963e-04 -3.1458505529118491e-03 13 2.3552227171042581e-03 5.8163043029152732e-03 -8.7644804688818143e-04 14 3.1266668969159579e-03 -5.7948014134184640e-03 -4.0296166285917166e-03 15 -2.2527456994078450e-03 -5.8562748588176497e-03 6.2120749998211006e-03 16 1.8283548626239536e-02 -1.3263268052351038e-02 -4.5720424911742705e-02 17 -1.3294221336147188e-02 9.7519646442611810e-03 3.7214761865470757e-02 18 3.9640579409797295e-05 -8.6101165098007157e-04 -1.2756344415375386e-03 19 2.0855377862032537e-03 -2.5044165246116217e-03 7.4725328890411528e-03 20 4.4333047339112051e-03 3.6955792265580007e-03 3.4049430634003901e-03 21 -6.2862327973669163e-04 -2.7182823424071168e-04 8.7848590735384151e-04 22 -6.2291212162052462e-03 -4.2560217024599683e-03 4.5346097223936393e-04 23 6.8849950279618686e-03 -1.3983199743792063e-03 2.7546452793490652e-03 24 1.1595624343847216e-03 -9.9276336691609670e-04 3.2266998867167923e-04 25 9.7819634209070144e-04 -4.4318962127766421e-03 -6.4541131929573821e-04 26 2.8888891245136025e-03 2.7830290670494374e-03 4.4972425326910192e-03 27 4.5604123869302072e-04 -1.0305522713327899e-03 2.1188056140041732e-04 28 -6.2544520848976121e-03 1.4127711189127388e-03 -1.8429821893333784e-03 29 6.4110631808250934e-04 3.1273432751698018e-03 3.7253671072579545e-03 ... unittest/force-styles/tests/fix-timestep-smd_tether.yaml 0 → 100644 +76 −0 Original line number Diff line number Diff line --- lammps_version: 21 Jul 2020 date_generated: Thu Aug 20 15:09:24 202 epsilon: 2e-14 prerequisites: ! | atom full fix smd pre_commands: ! "" post_commands: ! | fix move all nve fix test solute smd cfor 5.0 tether 2.0 -1.0 -1.0 0.1 input_file: in.fourmol natoms: 29 global_vector: ! |- 7 3.468936708094085 -3.4952703851457807 -0.8657730938070575 5.0 1.1439828473945521 1.1439828473945521 0.0 run_pos: ! |2 1 -2.7043651355831022e-01 2.4911967678686477e+00 -1.6696328159792090e-01 2 3.1005937993458582e-01 2.9612162404086972e+00 -8.5466839405216255e-01 3 -7.0396642981223079e-01 1.2305317728828771e+00 -6.2778003312688724e-01 4 -1.5817968494543349e+00 1.4837215591922051e+00 -1.2538758472881513e+00 5 -9.0717855253232460e-01 9.2650181615597083e-01 3.9953734120180318e-01 6 2.4833628944348490e-01 2.8311099227810960e-01 -1.2314280968529296e+00 7 3.4145436060961082e-01 -2.2665773741112557e-02 -2.5292339051724677e+00 8 1.1743743071051267e+00 -4.8865150836008781e-01 -6.3783909279025508e-01 9 1.3800715071455811e+00 -2.5276643300495033e-01 2.8353509518889941e-01 10 2.0510956062506747e+00 -1.4604255967321174e+00 -9.8324221449979787e-01 11 1.7878222786401972e+00 -1.9922055499958915e+00 -1.8890650084447520e+00 12 3.0063197881304333e+00 -4.9015272767388696e-01 -1.6231945744201846e+00 13 4.0515593801150054e+00 -8.9203933876791941e-01 -1.6400053166748505e+00 14 2.6067154187501203e+00 -4.1791176235619465e-01 -2.6634051245614430e+00 15 2.9695478027669040e+00 5.5420690895146407e-01 -1.2342069658610224e+00 16 2.6747220537191470e+00 -2.4124311281575754e+00 -2.3440509833803403e-02 17 2.2153768627242818e+00 -2.0898177413916144e+00 1.1963103157655897e+00 18 2.1369701704119080e+00 3.0158507413625690e+00 -3.5179348337220686e+00 19 1.5355837136087294e+00 2.6255292355376190e+00 -4.2353987779879363e+00 20 2.7727573005678789e+00 3.6923910449610355e+00 -3.9330842459133541e+00 21 4.9040128073182663e+00 -4.0752348172932065e+00 -3.6210314709863884e+00 22 4.3582355554440344e+00 -4.2126119427285982e+00 -4.4612844196312453e+00 23 5.7439382849306133e+00 -3.5821957939274083e+00 -3.8766361295934395e+00 24 2.0689243582429242e+00 3.1513346907272779e+00 3.1550389754832118e+00 25 1.3045351331496642e+00 3.2665125705839251e+00 2.5111855257432900e+00 26 2.5809237402711562e+00 4.0117602605482769e+00 3.2212060529089901e+00 27 -1.9611343130359593e+00 -4.3563411931364859e+00 2.1098293115524198e+00 28 -2.7473562684513446e+00 -4.0200819932379455e+00 1.5830052163433972e+00 29 -1.3126000191360074e+00 -3.5962518039483373e+00 2.2746342468737999e+00 run_vel: ! |2 1 8.1896578445966942e-03 1.6497182624808478e-02 4.7854631124065305e-03 2 5.4692327709871457e-03 5.1599463865034051e-03 -1.4420564714032239e-03 3 -8.2107458456830169e-03 -1.2945775167832857e-02 -4.1031814369285801e-03 4 -3.7508208325995693e-03 -6.5915127643323317e-03 -1.1232273543736503e-03 5 -1.1002877577984444e-02 -9.9099016483700560e-03 -2.8458371012777734e-03 6 -3.9657579741328934e-02 4.6797837910653395e-02 3.7143728661440042e-02 7 9.2942295689604824e-04 -1.0147747964166206e-02 -5.1573015123813216e-02 8 7.9255546313470975e-03 -3.3699490112826008e-03 3.4552335174084084e-02 9 1.5835010380539560e-03 3.7173310556220386e-03 1.5042645503465618e-02 10 2.9220530248408153e-02 -2.9268802302074300e-02 -1.5022840744168533e-02 11 -4.7645127242282488e-03 -3.7673620683210066e-03 -2.3511737330500233e-03 12 2.2887286123100944e-03 -3.6696510551173121e-04 -3.0688403503444173e-03 13 2.7722574718472481e-03 5.7978826056110022e-03 -7.9943785940617639e-04 14 3.5437016639127098e-03 -5.8132231135701908e-03 -3.9526064357339307e-03 15 -1.8357109375584794e-03 -5.8746965489417571e-03 6.2890851955733759e-03 16 1.8700583401306779e-02 -1.3281689759786268e-02 -4.5643414777918057e-02 17 -1.2877186554056844e-02 9.7335429720278640e-03 3.7291772041646187e-02 18 -8.0065794784127842e-04 -8.6270473318957931e-04 -1.4483040708792177e-03 19 1.2452390835953999e-03 -2.5061097117751712e-03 7.2998631009061109e-03 20 3.5930060229609519e-03 3.6938860309638946e-03 3.2322732687764116e-03 21 -1.4689220415370131e-03 -2.7352129228512843e-04 7.0581624788954435e-04 22 -7.0694199255550757e-03 -4.2577148922697669e-03 2.8079117649832622e-04 23 6.0446963114215869e-03 -1.4000131612979718e-03 2.5819754850066423e-03 24 3.1926368038111313e-04 -9.9445664712597510e-04 1.4999997027479131e-04 25 1.3789754607814955e-04 -4.4335894891963700e-03 -8.1808136738145036e-04 26 2.0485904035860525e-03 2.7813358633819677e-03 4.3245727149222469e-03 27 4.5604120245292066e-04 -1.0305523037387738e-03 2.1188058391297283e-04 28 -6.2544520861927766e-03 1.4127711175851688e-03 -1.8429821884760073e-03 29 6.4110631529538345e-04 3.1273432718600222e-03 3.7253671105959138e-03 ... 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unittest/force-styles/tests/fix-timestep-heat.yaml 0 → 100644 +75 −0 Original line number Diff line number Diff line --- lammps_version: 21 Jul 2020 date_generated: Thu Aug 20 11:33:32 202 epsilon: 1e-14 prerequisites: ! | atom full fix heat pre_commands: ! "" post_commands: ! | fix move all nve fix test solute heat 1 1.0 input_file: in.fourmol natoms: 29 global_scalar: 1.00047909696244 run_pos: ! |2 1 -2.7039206272739091e-01 2.4913335723666430e+00 -1.6693130167273956e-01 2 3.1013122348985955e-01 2.9613751388101677e+00 -8.5458433717516069e-01 3 -7.0407046530536455e-01 1.2305035631063204e+00 -6.2780993971524923e-01 4 -1.5818653515172245e+00 1.4836722558052056e+00 -1.2539731099220819e+00 5 -9.0729659290218656e-01 9.2648050250326452e-01 3.9952878672981496e-01 6 2.4804753781442848e-01 2.8346961034358958e-01 -1.2311112618360358e+00 7 3.4143399505176802e-01 -2.2736869207935453e-02 -2.5296136041918276e+00 8 1.1744122456722497e+00 -4.8867344020507308e-01 -6.3760786971274219e-01 9 1.3800838758990404e+00 -2.5278997401038722e-01 2.8365115477179964e-01 10 2.0512673156166543e+00 -1.4605826259104389e+00 -9.8333304318885928e-01 11 1.7877609794397626e+00 -1.9922437677571538e+00 -1.8891394482979471e+00 12 3.0063341848006639e+00 -4.9015142842044840e-01 -1.6232369045344748e+00 13 4.0516478244174330e+00 -8.9190250697811813e-01 -1.6400217144061131e+00 14 2.6067088077300578e+00 -4.1802411558417674e-01 -2.6635148144403171e+00 15 2.9694091873770669e+00 5.5411544249931133e-01 -1.2340870808875544e+00 16 2.6748266077434444e+00 -2.4125169150586823e+00 -2.3726424201425803e-02 17 2.2152755203467707e+00 -2.0897210274208402e+00 1.1966006679918186e+00 18 2.1369701704215416e+00 3.0158507413997895e+00 -3.5179348337424394e+00 19 1.5355837136093928e+00 2.6255292355414683e+00 -4.2353987779905546e+00 20 2.7727573005682360e+00 3.6923910449620405e+00 -3.9330842459136872e+00 21 4.9040128073047935e+00 -4.0752348172813910e+00 -3.6210314709701801e+00 22 4.3582355554436729e+00 -4.2126119427280635e+00 -4.4612844196300880e+00 23 5.7439382849297180e+00 -3.5821957939270974e+00 -3.8766361295925305e+00 24 2.0689243582377257e+00 3.1513346907228827e+00 3.1550389754739294e+00 25 1.3045351331428443e+00 3.2665125705826354e+00 2.5111855257298399e+00 26 2.5809237402704706e+00 4.0117602605479190e+00 3.2212060529081925e+00 27 -1.9611343130333823e+00 -4.3563411931334990e+00 2.1098293115552123e+00 28 -2.7473562684515067e+00 -4.0200819932382315e+00 1.5830052163435726e+00 29 -1.3126000191364291e+00 -3.5962518039481113e+00 2.2746342468739411e+00 run_vel: ! |2 1 8.2204608846539063e-03 1.6609471633394227e-02 4.8128871791763917e-03 2 5.5163240898145052e-03 5.2749242611661324e-03 -1.3910506666667750e-03 3 -8.2968732116620123e-03 -1.2964295167853673e-02 -4.1206310536427739e-03 4 -3.8075264813344049e-03 -6.6260296630510657e-03 -1.1834405018499720e-03 5 -1.1103832677307980e-02 -9.9325952920669251e-03 -2.8549252069661464e-03 6 -3.9875428900868530e-02 4.7062440053367148e-02 3.7335213186391325e-02 7 9.0741330040784577e-04 -1.0188152669802473e-02 -5.1829007032815316e-02 8 7.9419910892669122e-03 -3.3766493400557498e-03 3.4733301026857920e-02 9 1.5898395946189422e-03 3.7172994488528194e-03 1.5152458824495398e-02 10 2.9353482911759612e-02 -2.9391229060219796e-02 -1.5100207371312614e-02 11 -4.8178704017648438e-03 -3.7907264886197748e-03 -2.3997682360441179e-03 12 2.2945908731372960e-03 -3.6071943605981907e-04 -3.0991093100832916e-03 13 2.8239515248589409e-03 5.9007175306100825e-03 -8.0904600793516176e-04 14 3.5388608678313949e-03 -5.8841838864859214e-03 -4.0237635208516974e-03 15 -1.9334721535550830e-03 -5.9333328189870010e-03 6.3750701628706554e-03 16 1.8769054658204255e-02 -1.3336664426271041e-02 -4.5837568812631971e-02 17 -1.2953171556495174e-02 9.8061425326315191e-03 3.7494465334416853e-02 18 -8.0065792982680743e-04 -8.6270466210164353e-04 -1.4483041097384591e-03 19 1.2452390849353537e-03 -2.5061097043873317e-03 7.2998630959149723e-03 20 3.5930060239749706e-03 3.6938860332742119e-03 3.2322732677889567e-03 21 -1.4689220680373268e-03 -2.7352126917984138e-04 7.0581627972699640e-04 22 -7.0694199262180185e-03 -4.2577148912323459e-03 2.8079117893057252e-04 23 6.0446963095191139e-03 -1.4000131608108272e-03 2.5819754868763563e-03 24 3.1926367011384128e-04 -9.9445665566967991e-04 1.4999995210148749e-04 25 1.3789753264027645e-04 -4.4335894916714301e-03 -8.1808139380915132e-04 26 2.0485904021562374e-03 2.7813358625549847e-03 4.3245727133461040e-03 27 4.5604120739958147e-04 -1.0305522979156413e-03 2.1188058932601896e-04 28 -6.2544520867527879e-03 1.4127711163464771e-03 -1.8429821878681780e-03 29 6.4110631457159361e-04 3.1273432723974521e-03 3.7253671108839165e-03 ...
unittest/force-styles/tests/fix-timestep-heat_region.yaml 0 → 100644 +76 −0 Original line number Diff line number Diff line --- lammps_version: 21 Jul 2020 date_generated: Thu Aug 20 11:33:32 202 epsilon: 2e-13 prerequisites: ! | atom full fix heat pre_commands: ! "" post_commands: ! | region half block 0 EDGE EDGE EDGE EDGE EDGE fix move all nve fix test solute heat 1 1.0 region half input_file: in.fourmol natoms: 29 global_scalar: 1.00050043255327 run_pos: ! |2 1 -2.7045516854545643e-01 2.4912167937864709e+00 -1.6695868522994808e-01 2 3.1012617560237793e-01 2.9613834371126906e+00 -8.5458315336628909e-01 3 -7.0398863920666477e-01 1.2305544115512577e+00 -6.2777309238165202e-01 4 -1.5818158490525842e+00 1.4837406020806230e+00 -1.2538713005425373e+00 5 -9.0719780571723585e-01 9.2652122977761775e-01 3.9954214194872850e-01 6 2.4803174746198961e-01 2.8348755820178456e-01 -1.2311043034768421e+00 7 3.4142784734251791e-01 -2.2734964370299704e-02 -2.5296325573005434e+00 8 1.1744083319824079e+00 -4.8866975195490364e-01 -6.3760413753730216e-01 9 1.3800790647277690e+00 -2.5278646285306139e-01 2.8365071702435513e-01 10 2.0512683803876071e+00 -1.4605838781881519e+00 -9.8334128330337756e-01 11 1.7877533188141610e+00 -1.9922407291459043e+00 -1.8891472445992543e+00 12 3.0063294371894229e+00 -4.9014686486039077e-01 -1.6232434055398743e+00 13 4.0516460250452999e+00 -8.9189262415286041e-01 -1.6400272144528243e+00 14 2.6067032009635347e+00 -4.1802400079391500e-01 -2.6635239882033113e+00 15 2.9693983903025920e+00 5.5411639147029756e-01 -1.2340872509024579e+00 16 2.6748251207092570e+00 -2.4125155700112826e+00 -2.3741759570257169e-02 17 2.2152664499600916e+00 -2.0897128530550053e+00 1.1966066554673667e+00 18 2.1369701704203949e+00 3.0158507413960924e+00 -3.5179348337433018e+00 19 1.5355837136092656e+00 2.6255292355411730e+00 -4.2353987779904410e+00 20 2.7727573005683035e+00 3.6923910449619388e+00 -3.9330842459138440e+00 21 4.9040128073044897e+00 -4.0752348172812738e+00 -3.6210314709701157e+00 22 4.3582355554436569e+00 -4.2126119427280502e+00 -4.4612844196300676e+00 23 5.7439382849296994e+00 -3.5821957939270987e+00 -3.8766361295925256e+00 24 2.0689243582394625e+00 3.1513346907196507e+00 3.1550389754780550e+00 25 1.3045351331486805e+00 3.2665125705830844e+00 2.5111855257419240e+00 26 2.5809237402709475e+00 4.0117602605480149e+00 3.2212060529088347e+00 27 -1.9611343130332981e+00 -4.3563411931332059e+00 2.1098293115552846e+00 28 -2.7473562684515063e+00 -4.0200819932382226e+00 1.5830052163435782e+00 29 -1.3126000191364560e+00 -3.5962518039480784e+00 2.2746342468739522e+00 run_vel: ! |2 1 8.1713962875410717e-03 1.6517945647642824e-02 4.7898933561615793e-03 2 5.5095519596435414e-03 5.2773074753686890e-03 -1.3870456038348009e-03 3 -8.2362259603719554e-03 -1.2919723153061063e-02 -4.0940961198097777e-03 4 -3.7697810082129427e-03 -6.5725964216033200e-03 -1.1188515654343757e-03 5 -1.1022290474803397e-02 -9.8903287993508948e-03 -2.8409899187084964e-03 6 -3.9886816732150651e-02 4.7075046515431755e-02 3.7339317277500464e-02 7 9.0276635550386880e-04 -1.0186959206607624e-02 -5.1841633648081399e-02 8 7.9388736789968942e-03 -3.3742708995381609e-03 3.4736964735818832e-02 9 1.5863501003969612e-03 3.7198864635328466e-03 1.5153559452646726e-02 10 2.9354733202945054e-02 -2.9393160374179380e-02 -1.5106209164545806e-02 11 -4.8236546630161829e-03 -3.7889846952872887e-03 -2.4047486728993660e-03 12 2.2910776416666390e-03 -3.5784362521244621e-04 -3.1033633017964381e-03 13 2.8222434313042825e-03 5.9073526148816164e-03 -8.1250421746043272e-04 14 3.5349142603834597e-03 -5.8843039888813340e-03 -4.0296209225974041e-03 15 -1.9410409672033242e-03 -5.9329655599777795e-03 6.3753187167065965e-03 16 1.8767835151863348e-02 -1.3336066982564815e-02 -4.5847831610948575e-02 17 -1.2959756512480821e-02 9.8115334427568059e-03 3.7498986341988394e-02 18 -8.0065793226746817e-04 -8.6270466929210703e-04 -1.4483041112966397e-03 19 1.2452390846436621e-03 -2.5061097049724470e-03 7.2998630961219231e-03 20 3.5930060240726503e-03 3.6938860330500011e-03 3.2322732675016358e-03 21 -1.4689220686475331e-03 -2.7352126893593113e-04 7.0581627989192426e-04 22 -7.0694199262534164e-03 -4.2577148912042589e-03 2.8079117896760648e-04 23 6.0446963094815875e-03 -1.4000131608149012e-03 2.5819754868879928e-03 24 3.1926367355502542e-04 -9.9445666196931650e-04 1.4999996018086635e-04 25 1.3789754403736464e-04 -4.4335894907964954e-03 -8.1808137008148229e-04 26 2.0485904030824865e-03 2.7813358626968899e-03 4.3245727146194084e-03 27 4.5604120757971478e-04 -1.0305522973693762e-03 2.1188058947067844e-04 28 -6.2544520867522093e-03 1.4127711163589287e-03 -1.8429821878561329e-03 29 6.4110631452801183e-04 3.1273432724636127e-03 3.7253671109057549e-03 ...
unittest/force-styles/tests/fix-timestep-oneway.yaml 0 → 100644 +75 −0 Original line number Diff line number Diff line --- lammps_version: 21 Jul 2020 date_generated: Thu Aug 20 11:37:30 202 epsilon: 2e-14 prerequisites: ! | atom full fix oneway pre_commands: ! "" post_commands: ! | region half block 0 EDGE EDGE EDGE EDGE EDGE fix move all nve fix test solute oneway 2 half -y input_file: in.fourmol natoms: 29 run_pos: ! |2 1 -2.7047618095392179e-01 2.4911469189358306e+00 -1.6692401228425208e-01 2 3.1025349629009019e-01 2.9472653901107142e+00 -8.5485491700807825e-01 3 -7.0385556089584089e-01 1.2303502543732501e+00 -6.2785247942146183e-01 4 -1.5818198828852823e+00 1.4837399793754524e+00 -1.2538647123467073e+00 5 -9.0722780949789072e-01 9.2656373934148129e-01 3.9954873459825613e-01 6 2.4572906081647772e-01 2.2662856152478866e-01 -1.2314616224442569e+00 7 3.4152853792370980e-01 -2.2587796952222759e-02 -2.5302214709608397e+00 8 1.1763167666406080e+00 -4.8986239651190583e-01 -6.3659912074735214e-01 9 1.3800050434862625e+00 -2.5477387311060351e-01 2.8357256459218710e-01 10 2.0510927728888277e+00 -1.4604393620614711e+00 -9.8322399426103346e-01 11 1.7878020874369587e+00 -1.9921855113347922e+00 -1.8890603517151943e+00 12 3.0063075255323635e+00 -4.9017635969960466e-01 -1.6231982730684427e+00 13 4.0514763441502613e+00 -9.0412055754628939e-01 -1.6399834237399507e+00 14 2.6066917725889338e+00 -4.1789288163466071e-01 -2.6633986505116840e+00 15 2.9695919971768849e+00 5.5422444219563227e-01 -1.2341928931352946e+00 16 2.6748250069281929e+00 -2.4124278961236234e+00 -2.3728424669223251e-02 17 2.2152703179756155e+00 -2.1024946348377505e+00 1.1965279507876438e+00 18 2.1369701725185268e+00 3.0158507435194810e+00 -3.5179348363191054e+00 19 1.5355837137666746e+00 2.6255292357321207e+00 -4.2353987783569922e+00 20 2.7727573006353436e+00 3.6923910450316884e+00 -3.9330842459868829e+00 21 4.9040128071897611e+00 -4.0752348171809007e+00 -3.6210314708398150e+00 22 4.3582355554394283e+00 -4.2126119427234849e+00 -4.4612844196248274e+00 23 5.7439382849236509e+00 -3.5821957939236126e+00 -3.8766361295876113e+00 24 2.0689243583615129e+00 3.1513346910203999e+00 3.1550389758807591e+00 25 1.3045351331729713e+00 3.2665125706210199e+00 2.5111855258230671e+00 26 2.5809237402788807e+00 4.0117602605575184e+00 3.2212060529195918e+00 27 -1.9611343126421106e+00 -4.3563411929215512e+00 2.1098293113362754e+00 28 -2.7473562684363926e+00 -4.0200819932238128e+00 1.5830052163318067e+00 29 -1.3126000191174594e+00 -3.5962518039167004e+00 2.2746342468404586e+00 run_vel: ! |2 1 8.1326174405685538e-03 1.6373582405067897e-02 4.8585182845455712e-03 2 5.8837270552731073e-03 -3.8462177816659640e-03 -1.8252141024960109e-03 3 -7.9399681860454797e-03 -1.3357358988237270e-02 -4.2730671715123869e-03 4 -3.7780113133276580e-03 -6.5743891894956162e-03 -1.1035572233443962e-03 5 -1.1085221038212844e-02 -9.8001947813787463e-03 -2.8273871920293852e-03 6 -4.4609854497583340e-02 -9.7839249254203604e-05 3.6924991223868768e-02 7 1.0934231181106860e-03 -1.0089285632286154e-02 -5.3249469251759558e-02 8 1.1560535930914618e-02 -5.6066644056948153e-03 3.6822039089518199e-02 9 1.4771202752655284e-03 -5.6592086266267754e-04 1.5171444723794314e-02 10 2.9271043168403336e-02 -2.9358480133029913e-02 -1.5005615223104311e-02 11 -4.7875281915863753e-03 -3.7453316510457036e-03 -2.3468300203430535e-03 12 2.2834176839311377e-03 -4.3515859810651467e-04 -3.0819324216779676e-03 13 2.6230282912195722e-03 -2.0881180762184043e-03 -7.5926690606763453e-04 14 3.5152226503095563e-03 -5.7947608006153036e-03 -3.9443660790893708e-03 15 -1.7252289081148742e-03 -5.8594002554889441e-03 6.3130243598528216e-03 16 1.8891310917764224e-02 -1.3304701477320883e-02 -4.6130643779722584e-02 17 -1.3044825131788665e-02 -1.0948885072697287e-04 3.7651903933941855e-02 18 -8.0065345596261577e-04 -8.6270011841448470e-04 -1.4483096327016056e-03 19 1.2452394264962181e-03 -2.5061092911310904e-03 7.2998623124420486e-03 20 3.5930061968237606e-03 3.6938862165703744e-03 3.2322730789814671e-03 21 -1.4689223169009637e-03 -2.7352105166082084e-04 7.0581656206526917e-04 22 -7.0694199349272012e-03 -4.2577148814134033e-03 2.8079119193959233e-04 23 6.0446962950641515e-03 -1.4000131542342578e-03 2.5819754985491735e-03 24 3.1926393975974753e-04 -9.9445602961140004e-04 1.5000082490018062e-04 25 1.3789760155372187e-04 -4.4335894098053909e-03 -8.1808118996691559e-04 26 2.0485904240939170e-03 2.7813358894480207e-03 4.3245727380701038e-03 27 4.5604203985628975e-04 -1.0305518414984829e-03 2.1188012356040164e-04 28 -6.2544520512869215e-03 1.4127711484694747e-03 -1.8429822119848576e-03 29 6.4110636043558319e-04 3.1273433469853644e-03 3.7253670393426058e-03 ...
unittest/force-styles/tests/fix-timestep-smd_couple.yaml 0 → 100644 +76 −0 Original line number Diff line number Diff line --- lammps_version: 21 Jul 2020 date_generated: Thu Aug 20 15:09:24 202 epsilon: 2e-14 prerequisites: ! | atom full fix smd pre_commands: ! "" post_commands: ! | fix move all nve fix test solute smd cvel 10.0 0.1 couple solvent 10.0 1.0 1.0 1.0 2.0 input_file: in.fourmol natoms: 29 global_vector: ! |- 7 -72.83531855892923 -0.196791262041319 -14.912414089985008 -73.61374596861104 10.22450493836208 2.1932886239044738 -20.095737519339888 run_pos: ! |2 1 -2.7085304656293185e-01 2.4912152475022742e+00 -1.6704025118469737e-01 2 3.0964284696722733e-01 2.9612347200787621e+00 -8.5474536359532893e-01 3 -7.0438296281170154e-01 1.2305502525149410e+00 -6.2785700264328181e-01 4 -1.5822133824205895e+00 1.4837400388625865e+00 -1.2539528168237717e+00 5 -9.0759508550190560e-01 9.2652029582265827e-01 3.9946037166251708e-01 6 2.4791975647570483e-01 2.8312947189648574e-01 -1.2315050663503615e+00 7 3.4103782771519031e-01 -2.2647293987447220e-02 -2.5293108747275612e+00 8 1.1739577741554159e+00 -4.8863302870296887e-01 -6.3791606231529363e-01 9 1.3796549741809916e+00 -2.5274795333668859e-01 2.8345812565266798e-01 10 2.0506790732777818e+00 -1.4604071170391433e+00 -9.8331918401011098e-01 11 1.7874057456650441e+00 -1.9921870703165077e+00 -1.8891419779716803e+00 12 3.0059032551814853e+00 -4.9013424792343857e-01 -1.6232715439582555e+00 13 4.0511428471536961e+00 -8.9202085909185758e-01 -1.6400822862055378e+00 14 2.6062988857828220e+00 -4.1789328267877440e-01 -2.6634820940947481e+00 15 2.9691312698020473e+00 5.5422538862379589e-01 -1.2342839353957762e+00 16 2.6743055207478394e+00 -2.4124126484767130e+00 -2.3517479338638077e-02 17 2.2149603297496956e+00 -2.0897992617275909e+00 1.1962333462403589e+00 18 2.1378094078325103e+00 3.0158523102634658e+00 -3.5177622490954024e+00 19 1.5364229511149388e+00 2.6255308044880663e+00 -4.2352261932825792e+00 20 2.7735965380780421e+00 3.6923926139156205e+00 -3.9329116612056016e+00 21 4.9048520448527411e+00 -4.0752332484056524e+00 -3.6208588863440658e+00 22 4.3590747929533418e+00 -4.2126103737771068e+00 -4.4611118349224217e+00 23 5.7447775224431767e+00 -3.5821942249773771e+00 -3.8764635448856604e+00 24 2.0697635957741514e+00 3.1513362597229975e+00 3.1552115603004398e+00 25 1.3053743707010015e+00 3.2665141395776693e+00 2.5113581105741560e+00 26 2.5817629777855804e+00 4.0117618295061046e+00 3.2213786376280096e+00 27 -1.9611343130182652e+00 -4.3563411931206666e+00 2.1098293115414122e+00 28 -2.7473562684507415e+00 -4.0200819932373095e+00 1.5830052163429609e+00 29 -1.3126000191347424e+00 -3.5962518039468825e+00 2.2746342468721439e+00 run_vel: ! |2 1 7.7726230019725968e-03 1.6515604235752497e-02 4.7084528102094153e-03 2 5.0521980037732178e-03 5.1783680709551741e-03 -1.5190666845241786e-03 3 -8.6277806782930240e-03 -1.2927353561091700e-02 -4.1801915954398361e-03 4 -4.1678555976319975e-03 -6.5730910791134793e-03 -1.2002375519405187e-03 5 -1.1419912349849785e-02 -9.8914799705415533e-03 -2.9228473059740171e-03 6 -4.0074614510611659e-02 4.6816259489624000e-02 3.7066718541337952e-02 7 5.1238834094741094e-04 -1.0129326104255250e-02 -5.1650025361320608e-02 8 7.5085199000192969e-03 -3.3515273526413349e-03 3.4475324998200864e-02 9 1.1664662767161271e-03 3.7357527367169775e-03 1.4965635304900535e-02 10 2.8803495470410563e-02 -2.9250380570349056e-02 -1.5099850889577411e-02 11 -5.1815475072653321e-03 -3.7489403643505910e-03 -2.4281839126702367e-03 12 1.8716938827550544e-03 -3.4854325654219963e-04 -3.1458505529118491e-03 13 2.3552227171042581e-03 5.8163043029152732e-03 -8.7644804688818143e-04 14 3.1266668969159579e-03 -5.7948014134184640e-03 -4.0296166285917166e-03 15 -2.2527456994078450e-03 -5.8562748588176497e-03 6.2120749998211006e-03 16 1.8283548626239536e-02 -1.3263268052351038e-02 -4.5720424911742705e-02 17 -1.3294221336147188e-02 9.7519646442611810e-03 3.7214761865470757e-02 18 3.9640579409797295e-05 -8.6101165098007157e-04 -1.2756344415375386e-03 19 2.0855377862032537e-03 -2.5044165246116217e-03 7.4725328890411528e-03 20 4.4333047339112051e-03 3.6955792265580007e-03 3.4049430634003901e-03 21 -6.2862327973669163e-04 -2.7182823424071168e-04 8.7848590735384151e-04 22 -6.2291212162052462e-03 -4.2560217024599683e-03 4.5346097223936393e-04 23 6.8849950279618686e-03 -1.3983199743792063e-03 2.7546452793490652e-03 24 1.1595624343847216e-03 -9.9276336691609670e-04 3.2266998867167923e-04 25 9.7819634209070144e-04 -4.4318962127766421e-03 -6.4541131929573821e-04 26 2.8888891245136025e-03 2.7830290670494374e-03 4.4972425326910192e-03 27 4.5604123869302072e-04 -1.0305522713327899e-03 2.1188056140041732e-04 28 -6.2544520848976121e-03 1.4127711189127388e-03 -1.8429821893333784e-03 29 6.4110631808250934e-04 3.1273432751698018e-03 3.7253671072579545e-03 ...
unittest/force-styles/tests/fix-timestep-smd_tether.yaml 0 → 100644 +76 −0 Original line number Diff line number Diff line --- lammps_version: 21 Jul 2020 date_generated: Thu Aug 20 15:09:24 202 epsilon: 2e-14 prerequisites: ! | atom full fix smd pre_commands: ! "" post_commands: ! | fix move all nve fix test solute smd cfor 5.0 tether 2.0 -1.0 -1.0 0.1 input_file: in.fourmol natoms: 29 global_vector: ! |- 7 3.468936708094085 -3.4952703851457807 -0.8657730938070575 5.0 1.1439828473945521 1.1439828473945521 0.0 run_pos: ! |2 1 -2.7043651355831022e-01 2.4911967678686477e+00 -1.6696328159792090e-01 2 3.1005937993458582e-01 2.9612162404086972e+00 -8.5466839405216255e-01 3 -7.0396642981223079e-01 1.2305317728828771e+00 -6.2778003312688724e-01 4 -1.5817968494543349e+00 1.4837215591922051e+00 -1.2538758472881513e+00 5 -9.0717855253232460e-01 9.2650181615597083e-01 3.9953734120180318e-01 6 2.4833628944348490e-01 2.8311099227810960e-01 -1.2314280968529296e+00 7 3.4145436060961082e-01 -2.2665773741112557e-02 -2.5292339051724677e+00 8 1.1743743071051267e+00 -4.8865150836008781e-01 -6.3783909279025508e-01 9 1.3800715071455811e+00 -2.5276643300495033e-01 2.8353509518889941e-01 10 2.0510956062506747e+00 -1.4604255967321174e+00 -9.8324221449979787e-01 11 1.7878222786401972e+00 -1.9922055499958915e+00 -1.8890650084447520e+00 12 3.0063197881304333e+00 -4.9015272767388696e-01 -1.6231945744201846e+00 13 4.0515593801150054e+00 -8.9203933876791941e-01 -1.6400053166748505e+00 14 2.6067154187501203e+00 -4.1791176235619465e-01 -2.6634051245614430e+00 15 2.9695478027669040e+00 5.5420690895146407e-01 -1.2342069658610224e+00 16 2.6747220537191470e+00 -2.4124311281575754e+00 -2.3440509833803403e-02 17 2.2153768627242818e+00 -2.0898177413916144e+00 1.1963103157655897e+00 18 2.1369701704119080e+00 3.0158507413625690e+00 -3.5179348337220686e+00 19 1.5355837136087294e+00 2.6255292355376190e+00 -4.2353987779879363e+00 20 2.7727573005678789e+00 3.6923910449610355e+00 -3.9330842459133541e+00 21 4.9040128073182663e+00 -4.0752348172932065e+00 -3.6210314709863884e+00 22 4.3582355554440344e+00 -4.2126119427285982e+00 -4.4612844196312453e+00 23 5.7439382849306133e+00 -3.5821957939274083e+00 -3.8766361295934395e+00 24 2.0689243582429242e+00 3.1513346907272779e+00 3.1550389754832118e+00 25 1.3045351331496642e+00 3.2665125705839251e+00 2.5111855257432900e+00 26 2.5809237402711562e+00 4.0117602605482769e+00 3.2212060529089901e+00 27 -1.9611343130359593e+00 -4.3563411931364859e+00 2.1098293115524198e+00 28 -2.7473562684513446e+00 -4.0200819932379455e+00 1.5830052163433972e+00 29 -1.3126000191360074e+00 -3.5962518039483373e+00 2.2746342468737999e+00 run_vel: ! |2 1 8.1896578445966942e-03 1.6497182624808478e-02 4.7854631124065305e-03 2 5.4692327709871457e-03 5.1599463865034051e-03 -1.4420564714032239e-03 3 -8.2107458456830169e-03 -1.2945775167832857e-02 -4.1031814369285801e-03 4 -3.7508208325995693e-03 -6.5915127643323317e-03 -1.1232273543736503e-03 5 -1.1002877577984444e-02 -9.9099016483700560e-03 -2.8458371012777734e-03 6 -3.9657579741328934e-02 4.6797837910653395e-02 3.7143728661440042e-02 7 9.2942295689604824e-04 -1.0147747964166206e-02 -5.1573015123813216e-02 8 7.9255546313470975e-03 -3.3699490112826008e-03 3.4552335174084084e-02 9 1.5835010380539560e-03 3.7173310556220386e-03 1.5042645503465618e-02 10 2.9220530248408153e-02 -2.9268802302074300e-02 -1.5022840744168533e-02 11 -4.7645127242282488e-03 -3.7673620683210066e-03 -2.3511737330500233e-03 12 2.2887286123100944e-03 -3.6696510551173121e-04 -3.0688403503444173e-03 13 2.7722574718472481e-03 5.7978826056110022e-03 -7.9943785940617639e-04 14 3.5437016639127098e-03 -5.8132231135701908e-03 -3.9526064357339307e-03 15 -1.8357109375584794e-03 -5.8746965489417571e-03 6.2890851955733759e-03 16 1.8700583401306779e-02 -1.3281689759786268e-02 -4.5643414777918057e-02 17 -1.2877186554056844e-02 9.7335429720278640e-03 3.7291772041646187e-02 18 -8.0065794784127842e-04 -8.6270473318957931e-04 -1.4483040708792177e-03 19 1.2452390835953999e-03 -2.5061097117751712e-03 7.2998631009061109e-03 20 3.5930060229609519e-03 3.6938860309638946e-03 3.2322732687764116e-03 21 -1.4689220415370131e-03 -2.7352129228512843e-04 7.0581624788954435e-04 22 -7.0694199255550757e-03 -4.2577148922697669e-03 2.8079117649832622e-04 23 6.0446963114215869e-03 -1.4000131612979718e-03 2.5819754850066423e-03 24 3.1926368038111313e-04 -9.9445664712597510e-04 1.4999997027479131e-04 25 1.3789754607814955e-04 -4.4335894891963700e-03 -8.1808136738145036e-04 26 2.0485904035860525e-03 2.7813358633819677e-03 4.3245727149222469e-03 27 4.5604120245292066e-04 -1.0305523037387738e-03 2.1188058391297283e-04 28 -6.2544520861927766e-03 1.4127711175851688e-03 -1.8429821884760073e-03 29 6.4110631529538345e-04 3.1273432718600222e-03 3.7253671105959138e-03 ...
