Loading unittest/force-styles/tests/kspace-pppm_ad.yaml +61 −61 Original line number Diff line number Diff line --- lammps_version: 21 Jul 2020 date_generated: Mon Aug 3 23:41:05 202 date_generated: Thu Aug 6 21:47:29 202 epsilon: 7.5e-14 prerequisites: ! | atom full Loading @@ -9,8 +9,8 @@ prerequisites: ! | pre_commands: ! "" post_commands: ! | pair_modify compute no kspace_style pppm 1.0e-6 kspace_modify gewald 0.3 kspace_style pppm 1.0e-4 kspace_modify gewald 0.215 kspace_modify diff ad input_file: in.fourmol pair_style: coul/long 8.0 Loading @@ -23,67 +23,67 @@ init_coul: 0 init_stress: ! |2- 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 init_forces: ! |2 1 -5.2190552483240504e-01 8.2215660125449910e-02 2.1562510687635308e-01 2 2.1688492922158006e-01 -2.7925754494210148e-01 -1.3475851711075856e-01 3 -3.4433780539372766e-02 -9.3080401397713161e-03 1.9946515121537497e-02 4 1.6298363144871159e-01 2.8852574995354187e-02 -7.7991973020595448e-02 5 1.6020080634095873e-01 7.5444652671782991e-02 -3.7755259818804385e-02 6 5.6477072987817123e-01 4.1662939458948800e-01 -6.7626554141135908e-01 7 -3.4225036495285266e-01 -3.9975321844717421e-01 3.9309446284614519e-01 8 -1.4147017312863627e-01 -6.1703403264688339e-01 3.3918069668674772e-01 9 1.8232198380374839e-01 3.2014912718177990e-01 5.0759587052937802e-02 10 -5.1657897166574047e-02 1.1069981259090211e-01 -1.4453578529580773e-02 11 -8.4673206429331058e-02 1.5094729097074927e-01 -3.9280952977654118e-02 12 4.5740376190440463e-01 -4.2661352934770252e-01 3.4598069576133893e-02 13 -1.5597055294038675e-01 1.1610500483923950e-01 2.6864655811928758e-02 14 -1.7227861422280979e-01 1.3657106446192188e-01 1.0362233925080433e-02 15 -1.3780327920314928e-01 8.5582114730635261e-02 -1.4351270198922383e-02 16 -3.4323156212151129e-01 4.3357019531694702e-01 5.3239325221806300e-01 17 1.3402214386771832e-01 -4.1305079865155553e-01 -7.8800470348767349e-01 18 7.3014951850334719e-01 1.5462800166860855e+00 -1.3880551411655564e+00 19 -2.5908782420113941e-01 -7.7455581497150594e-01 7.7125030861538357e-01 20 -3.9391369036316565e-01 -7.0342769415374096e-01 7.3132018323692538e-01 21 5.1910913958843041e-01 5.4313103019469455e-01 -1.1628229618860246e+00 22 -2.9473410777301406e-01 -1.2311564595211141e-01 5.8336226019074866e-01 23 -2.8782785670419653e-01 -2.9274193967355583e-01 5.5604399887687406e-01 24 6.2322817487943091e-02 1.7445317328698158e+00 -2.7815756488577065e-01 25 1.2981924994005456e-01 -7.0432397581382311e-01 2.2595768386921172e-01 26 -2.2236541834270865e-01 -9.7444382994819789e-01 7.4657003819541226e-02 27 -8.5888765373480247e-01 1.6510887259944620e+00 -9.3669589163422240e-01 28 5.7120372216050941e-01 -9.1801674838950753e-01 5.4086807462233377e-01 29 4.1158865003556910e-01 -8.0556698320749920e-01 4.4319718513097422e-01 1 -1.9313398561312636e-01 6.3864427186727468e-02 -4.1494213287899845e-02 2 5.6317132493679992e-02 -8.6298642559648128e-02 6.8182407897553740e-02 3 -1.2835880459998061e-02 -1.7006971980847579e-03 -5.9501089714917026e-04 4 6.7729375114707169e-02 8.5903745188583482e-03 2.8706653877727537e-03 5 6.6965658624797239e-02 1.2688498620343529e-02 4.2789865848532147e-03 6 1.5485704501058456e-01 9.5173713577734159e-02 6.3185834923271567e-02 7 -9.8175601480548033e-02 -1.1543239914122649e-01 -1.0537282125803248e-01 8 -3.3953614520419506e-02 -1.3561007717784576e-01 -7.7594006309338034e-02 9 2.1731710528343783e-02 8.4350064976731309e-02 6.4486305848842268e-02 10 -2.2274679736490947e-02 2.9656490817264961e-02 2.4365522292899924e-02 11 -3.2580232962233655e-02 4.0918448508312451e-02 3.1835071033659790e-02 12 1.7808502652663857e-01 -9.9540974119839143e-02 -1.1984445482782768e-01 13 -7.4678086668011234e-02 3.5955157018974442e-02 4.5903700242079785e-02 14 -5.8318917452516758e-02 3.3974532940594881e-02 3.7487862229598615e-02 15 -5.4386037512501331e-02 1.5795755635346149e-02 3.6544903709328759e-02 16 -2.1079811054556039e-01 1.7545817439220099e-01 2.0642617277228040e-01 17 1.5819994471791454e-01 -1.9813600755950306e-01 -1.8308142788718698e-01 18 4.1747507829929870e-01 4.2506712590274143e-01 -3.7736487474429620e-01 19 -1.4637020634604592e-01 -2.0183092648863252e-01 1.6816521772945758e-01 20 -1.9563587244188144e-01 -2.3524054804006078e-01 2.1936712621458349e-01 21 4.2667144418618003e-01 -3.5475577403802229e-02 -3.4913294011660428e-01 22 -2.2018852110512022e-01 8.7630006390870596e-02 1.3244316884646937e-01 23 -1.4831457499605391e-01 3.2407385283717949e-02 1.7688312013139823e-01 24 2.1606728133543154e-01 4.2469205180766229e-01 1.2519276138468843e-01 25 -1.7094459185685824e-02 -1.7740820460156376e-01 -6.3515324207953179e-03 26 -1.4084777152954484e-01 -2.5117797708606282e-01 -9.9719145133169762e-02 27 -4.3282229291710334e-01 2.9358335154967208e-01 -2.1221413102195680e-01 28 2.4361083442500064e-01 -1.7117454921092587e-01 1.6183660053434065e-01 29 1.9577146676018981e-01 -9.6120741045948560e-02 1.3470713479964430e-01 run_vdwl: 0 run_coul: 0 run_stress: ! |2- 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 run_forces: ! |2 1 -5.0851035689707347e-01 8.3696555043868248e-02 2.3876103578012289e-01 2 2.0269500296160084e-01 -2.8566084530493419e-01 -1.4768980230715259e-01 3 -3.4149549824842813e-02 -9.1096255360812017e-03 2.1027124878922020e-02 4 1.6407322665447230e-01 2.7543237880400185e-02 -8.1650381125245516e-02 5 1.5795307453619775e-01 7.5146642808884764e-02 -4.3102318836215306e-02 6 5.5858655824964387e-01 4.1062166071688444e-01 -7.0833320830121149e-01 7 -3.4252896722559306e-01 -4.0301916145464445e-01 4.1400582326311725e-01 8 -1.2891789242336010e-01 -6.1369656246734849e-01 3.7324458574304409e-01 9 1.7198056029026496e-01 3.1561822993733335e-01 2.9064184554255378e-02 10 -5.3384756870646026e-02 1.1163429145031226e-01 -1.9088184643301136e-02 11 -8.6639665929675702e-02 1.5448768096869939e-01 -4.3306360587871774e-02 12 4.6274725673167144e-01 -4.2644123215982821e-01 5.4479106601223251e-02 13 -1.5766900006413620e-01 1.1680271709764924e-01 2.0763662244827025e-02 14 -1.7360426441134205e-01 1.3767109040914424e-01 5.6888469695047074e-03 15 -1.3805221342682228e-01 8.4201012576434475e-02 -2.2177896561252766e-02 16 -3.5518996943169867e-01 4.4006867240492986e-01 5.1082655547890199e-01 17 1.4400857876322506e-01 -4.0699830909162821e-01 -7.6530886527820341e-01 18 7.7393165302423195e-01 1.6017507072615027e+00 -1.3409853624530406e+00 19 -2.7071818390746438e-01 -7.9223345352994712e-01 7.5621073676474493e-01 20 -4.2049840596814830e-01 -7.3420774282105383e-01 7.0848870900832073e-01 21 5.2122509312530685e-01 4.5597505930162413e-01 -1.1107261761660470e+00 22 -2.9128515790641207e-01 -8.0613672237653297e-02 5.6064446348032770e-01 23 -2.8861393156712373e-01 -2.5701868264885419e-01 5.3100694843604468e-01 24 7.6698855685783468e-02 1.6940933642215197e+00 -2.6162067912782094e-01 25 1.1767506627649887e-01 -6.8175455522281470e-01 2.1303383143101082e-01 26 -2.2407094233551839e-01 -9.4780669819062580e-01 6.5351553291355655e-02 27 -8.6753518072936853e-01 1.6458040748756146e+00 -8.8831962627355365e-01 28 5.7555739921439630e-01 -9.1151110474305508e-01 5.1452525143161265e-01 29 4.1455128111018325e-01 -8.0436495399115582e-01 4.1605616735204209e-01 1 -1.8834250898963276e-01 6.6657076406123394e-02 -2.8423653472418250e-02 2 5.0923071028935410e-02 -9.0650511069806081e-02 6.0396122279250133e-02 3 -1.2758684306909423e-02 -1.6199659088781395e-03 3.1382046012833895e-05 4 6.8052317652903524e-02 8.0871934574719348e-03 5.8783186265100329e-04 5 6.6433085284026569e-02 1.2674987427638911e-02 1.4507122141459376e-03 6 1.5195556646802180e-01 9.4313651396653084e-02 4.6281834183838161e-02 7 -9.6734515351225833e-02 -1.1691091822132349e-01 -9.3363297209904078e-02 8 -2.8686342543166127e-02 -1.3685902500722896e-01 -6.0702274355585131e-02 9 1.7752282360268889e-02 8.4682996719503065e-02 5.3777039120298617e-02 10 -2.3092230505114924e-02 3.0358745050258186e-02 2.2056143342835642e-02 11 -3.3564720137186310e-02 4.2660115844543017e-02 2.9432629196959298e-02 12 1.8139531601945827e-01 -1.0042886865462694e-01 -1.1066445221288242e-01 13 -7.5669074676155190e-02 3.6473097557565760e-02 4.2965417776918563e-02 14 -5.9335575599583801e-02 3.4570229129931164e-02 3.4983405107809333e-02 15 -5.4955202279481169e-02 1.5388708047612044e-02 3.3116925132106567e-02 16 -2.1583076104063117e-01 1.8051729698826868e-01 1.9344615122256537e-01 17 1.6241614088828718e-01 -1.9899296834923794e-01 -1.7216162196310389e-01 18 4.3300181355249967e-01 4.4983796325005648e-01 -3.6432975738591439e-01 19 -1.5156438441617784e-01 -2.1065801940840148e-01 1.6705699261441542e-01 20 -2.0487366490054901e-01 -2.4877658176123033e-01 2.1523933399595022e-01 21 4.3071279201140239e-01 -6.6862628973778454e-02 -3.3261171272630896e-01 22 -2.2246283899632374e-01 1.0273601452208653e-01 1.2833540947417071e-01 23 -1.4883424588934729e-01 4.6269968481073787e-02 1.7019654069606110e-01 24 2.2345966276517115e-01 4.1782918262451740e-01 1.2498080691733360e-01 25 -2.2175388259662289e-02 -1.7496733148287461e-01 -1.0426151543470073e-02 26 -1.4290914232963503e-01 -2.4822575910830108e-01 -9.9990437530984994e-02 27 -4.3508837805285555e-01 2.9335030557200770e-01 -1.9835661811860353e-01 28 2.4497908878851685e-01 -1.6945397252793437e-01 1.5382225140636954e-01 29 1.9610679902546660e-01 -9.6274057135849439e-02 1.2680150906039087e-01 ... unittest/force-styles/tests/kspace-pppm_cg_ad.yaml +43 −43 Original line number Diff line number Diff line --- lammps_version: 21 Jul 2020 date_generated: Mon Aug 3 23:43:09 202 date_generated: Thu Aug 6 21:48:24 202 epsilon: 7.5e-14 prerequisites: ! | atom full Loading @@ -13,8 +13,8 @@ post_commands: ! | set atom 28*29 charge 0.0 set type 5 charge 0.0 pair_modify compute no kspace_style pppm/cg 1.0e-6 kspace_modify gewald 0.3 kspace_style pppm/cg 1.0e-4 kspace_modify gewald 0.215 kspace_modify diff ad input_file: in.fourmol pair_style: coul/long 8.0 Loading @@ -27,26 +27,26 @@ init_coul: 0 init_stress: ! |2- 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 init_forces: ! |2 1 -2.6243178547330953e-01 6.3481415744192735e-02 2.5755647326324360e-01 2 7.2210306482009740e-02 -2.6365981923162723e-01 -7.6027292130687638e-02 3 -2.0410037459139996e-02 -7.8518193670713866e-03 1.6906150414195745e-02 4 1.3915939229173485e-01 2.2627880620035581e-03 -4.0378935516435163e-02 5 7.8194018232840473e-02 5.8018701824568544e-02 -6.0263079331701309e-02 6 1.6117380184714480e-02 5.4780294941511365e-01 -5.9899597328599008e-01 7 7.4101754686267826e-02 -5.2984781742029785e-01 2.8761020474946458e-01 8 5.1696693743970212e-01 -8.4212250878844264e-01 3.9221247456711178e-01 9 -2.8721021186708934e-01 3.8853963166022182e-01 -8.8596376680957767e-02 10 -1.4114521953136006e-01 1.7100290143827235e-01 -2.1016604342927257e-02 11 -1.9796849846116105e-01 2.3800148938029006e-01 -6.9177818209839537e-02 12 5.9813035207327492e-01 -6.6558955035566358e-01 1.8078261589424297e-01 13 -1.4431391318097339e-01 2.1118780974471676e-01 -3.8048223733437046e-02 14 -2.1061674466119099e-01 1.9831789008632270e-01 -4.3961390702224316e-02 15 -1.8504976371730819e-01 1.4558081062791889e-01 -6.3685012045141168e-02 16 -8.7051562745567046e-01 8.0821464233176477e-01 7.4012194259013098e-01 17 6.8535736961229954e-01 -5.4356979603996858e-01 -9.1540971121486203e-01 18 9.0628015391123562e-01 1.6156882887934720e+00 -1.6719002721702105e+00 19 -3.2803933630115273e-01 -8.1632886577080033e-01 9.6629656175889733e-01 20 -4.4051767499796984e-01 -7.7815834293134811e-01 8.4540747288240947e-01 1 -2.3559062989381017e-02 1.2419746940389836e-01 3.6773919377435460e-02 2 -4.3312499511010023e-02 -1.2940545786478130e-01 4.2368329334555532e-02 3 -4.1090511809183392e-03 -1.0551610646304583e-03 1.3306404862247594e-03 4 4.2446089912588310e-02 -4.9684775272718588e-03 4.3163056794198636e-03 5 2.3499811890920229e-02 1.1359974734512111e-02 -1.6267450894700483e-02 6 -1.2310803987491635e-01 1.7901317376486239e-01 1.3544593354232571e-02 7 1.3496620025025632e-01 -1.8671301247059957e-01 -9.0069245927915487e-02 8 2.4101811648340676e-01 -2.7047683572299908e-01 1.3424260278590608e-02 9 -1.6102783211287894e-01 1.5729430747905715e-01 -9.4527005123362547e-03 10 -5.3104652273768982e-02 5.5389629674367051e-02 8.2227241421613927e-03 11 -7.0192098361258060e-02 7.5269881462812716e-02 4.7330221051256980e-03 12 2.2450670464275199e-01 -1.8151230431938342e-01 -3.1196795237860096e-02 13 -6.5340623980921053e-02 6.4129968234713480e-02 1.0474811967897506e-02 14 -7.3960847853489248e-02 5.4597432143533693e-02 1.0248471389407203e-02 15 -7.2643653595137594e-02 3.7893942455697237e-02 1.0500037852995043e-02 16 -3.4774175911300803e-01 3.2917846221661612e-01 1.6929792420872256e-01 17 3.3006769938022962e-01 -3.0524410115387501e-01 -1.8497053050694354e-01 18 5.2708850586643785e-01 5.1243043099600449e-01 -4.4604774441583178e-01 19 -2.0343614306628427e-01 -2.4454555641856374e-01 2.4778437601078010e-01 20 -2.1563614663930278e-01 -2.9248454680272057e-01 2.4813586252172637e-01 21 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 22 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 23 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 Loading @@ -61,26 +61,26 @@ run_coul: 0 run_stress: ! |2- 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 run_forces: ! |2 1 -2.5238704269472467e-01 7.8109211236903411e-02 2.7457188012725731e-01 2 6.0166369258509753e-02 -2.7716302738274262e-01 -9.2325064750280558e-02 3 -2.0385750922143300e-02 -7.4115877582968974e-03 1.7722890079036057e-02 4 1.4010060016714171e-01 6.0554873231484431e-04 -4.4104260665722553e-02 5 7.7634465932595223e-02 5.6659926777584954e-02 -6.2492580122084383e-02 6 1.7944902202958236e-02 5.4047287556800272e-01 -6.2633356849966371e-01 7 7.0852335155610874e-02 -5.3347310633932465e-01 3.1198393100321459e-01 8 5.1912517816057102e-01 -8.3998158661101896e-01 4.1406757404703964e-01 9 -2.8949000164711225e-01 3.8553253341622445e-01 -9.6305549372637009e-02 10 -1.4125869237555647e-01 1.7153881404366969e-01 -2.4242770071896243e-02 11 -1.9815473720125482e-01 2.3999400069516061e-01 -7.2815946513521052e-02 12 6.0163746584149269e-01 -6.6340909699241479e-01 1.9267169670190931e-01 13 -1.4511305617362821e-01 2.1000483109499868e-01 -4.0927860608506568e-02 14 -2.1225498826978989e-01 1.9909434532945869e-01 -4.7459613845167378e-02 15 -1.8579004711594502e-01 1.4355184618295208e-01 -6.8567243355705687e-02 16 -8.6801454850825788e-01 8.1287960974078244e-01 7.2658360126751365e-01 17 6.8293240110629350e-01 -5.4626838358807861e-01 -9.0618127747183086e-01 18 9.4712184031094371e-01 1.6607763074495554e+00 -1.6014316953147449e+00 19 -3.4093603676695722e-01 -8.2820215278068332e-01 9.3655513006566982e-01 20 -4.6542073867597039e-01 -8.0237046056720795e-01 8.0842931457880551e-01 1 -2.0387329742678935e-02 1.3093485626198467e-01 4.4941845234883940e-02 2 -4.7190224794547327e-02 -1.3591566011769315e-01 3.4874814664466743e-02 3 -4.1211083826759969e-03 -8.4396978751134918e-04 1.7553081065953371e-03 4 4.2824292713787238e-02 -5.6946135413426290e-03 2.4590868069811534e-03 5 2.3458478045016443e-02 1.0696770181014904e-02 -1.7448455829307621e-02 6 -1.2354294993678852e-01 1.7625775426118406e-01 5.4611471808742741e-04 7 1.3525616811583585e-01 -1.8757173987773404e-01 -7.7274432000122809e-02 8 2.4306961559298867e-01 -2.7045133134989363e-01 2.3670636141555346e-02 9 -1.6251791877317776e-01 1.5695333863221955e-01 -1.3810666834331926e-02 10 -5.3421929184117957e-02 5.5794275459234426e-02 6.7768496881506256e-03 11 -7.0594977492813057e-02 7.6403957714245907e-02 2.8353383786184601e-03 12 2.2672095759286723e-01 -1.8117688574287416e-01 -2.5266618876046022e-02 13 -6.5914691787391955e-02 6.3934857391220679e-02 8.8183103202033562e-03 14 -7.4848063365856657e-02 5.4941937494976181e-02 8.1042650425130099e-03 15 -7.3335632928108713e-02 3.7250978324250415e-02 8.2913944550204125e-03 16 -3.4877583051352978e-01 3.3351834698654859e-01 1.6281666597009442e-01 17 3.3087423876987276e-01 -3.0809932712483523e-01 -1.8187708498145894e-01 18 5.4091814458990728e-01 5.3115175250231761e-01 -4.2121309828638348e-01 19 -2.0915508523828744e-01 -2.5027627930253804e-01 2.3836304552818319e-01 20 -2.2353933354661040e-01 -3.0241604635861430e-01 2.3639519785962915e-01 21 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 22 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 23 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 Loading unittest/force-styles/tests/kspace-pppm_tip4p_ad.yaml +61 −61 File changed.Preview size limit exceeded, changes collapsed. 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unittest/force-styles/tests/kspace-pppm_ad.yaml +61 −61 Original line number Diff line number Diff line --- lammps_version: 21 Jul 2020 date_generated: Mon Aug 3 23:41:05 202 date_generated: Thu Aug 6 21:47:29 202 epsilon: 7.5e-14 prerequisites: ! | atom full Loading @@ -9,8 +9,8 @@ prerequisites: ! | pre_commands: ! "" post_commands: ! | pair_modify compute no kspace_style pppm 1.0e-6 kspace_modify gewald 0.3 kspace_style pppm 1.0e-4 kspace_modify gewald 0.215 kspace_modify diff ad input_file: in.fourmol pair_style: coul/long 8.0 Loading @@ -23,67 +23,67 @@ init_coul: 0 init_stress: ! |2- 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 init_forces: ! |2 1 -5.2190552483240504e-01 8.2215660125449910e-02 2.1562510687635308e-01 2 2.1688492922158006e-01 -2.7925754494210148e-01 -1.3475851711075856e-01 3 -3.4433780539372766e-02 -9.3080401397713161e-03 1.9946515121537497e-02 4 1.6298363144871159e-01 2.8852574995354187e-02 -7.7991973020595448e-02 5 1.6020080634095873e-01 7.5444652671782991e-02 -3.7755259818804385e-02 6 5.6477072987817123e-01 4.1662939458948800e-01 -6.7626554141135908e-01 7 -3.4225036495285266e-01 -3.9975321844717421e-01 3.9309446284614519e-01 8 -1.4147017312863627e-01 -6.1703403264688339e-01 3.3918069668674772e-01 9 1.8232198380374839e-01 3.2014912718177990e-01 5.0759587052937802e-02 10 -5.1657897166574047e-02 1.1069981259090211e-01 -1.4453578529580773e-02 11 -8.4673206429331058e-02 1.5094729097074927e-01 -3.9280952977654118e-02 12 4.5740376190440463e-01 -4.2661352934770252e-01 3.4598069576133893e-02 13 -1.5597055294038675e-01 1.1610500483923950e-01 2.6864655811928758e-02 14 -1.7227861422280979e-01 1.3657106446192188e-01 1.0362233925080433e-02 15 -1.3780327920314928e-01 8.5582114730635261e-02 -1.4351270198922383e-02 16 -3.4323156212151129e-01 4.3357019531694702e-01 5.3239325221806300e-01 17 1.3402214386771832e-01 -4.1305079865155553e-01 -7.8800470348767349e-01 18 7.3014951850334719e-01 1.5462800166860855e+00 -1.3880551411655564e+00 19 -2.5908782420113941e-01 -7.7455581497150594e-01 7.7125030861538357e-01 20 -3.9391369036316565e-01 -7.0342769415374096e-01 7.3132018323692538e-01 21 5.1910913958843041e-01 5.4313103019469455e-01 -1.1628229618860246e+00 22 -2.9473410777301406e-01 -1.2311564595211141e-01 5.8336226019074866e-01 23 -2.8782785670419653e-01 -2.9274193967355583e-01 5.5604399887687406e-01 24 6.2322817487943091e-02 1.7445317328698158e+00 -2.7815756488577065e-01 25 1.2981924994005456e-01 -7.0432397581382311e-01 2.2595768386921172e-01 26 -2.2236541834270865e-01 -9.7444382994819789e-01 7.4657003819541226e-02 27 -8.5888765373480247e-01 1.6510887259944620e+00 -9.3669589163422240e-01 28 5.7120372216050941e-01 -9.1801674838950753e-01 5.4086807462233377e-01 29 4.1158865003556910e-01 -8.0556698320749920e-01 4.4319718513097422e-01 1 -1.9313398561312636e-01 6.3864427186727468e-02 -4.1494213287899845e-02 2 5.6317132493679992e-02 -8.6298642559648128e-02 6.8182407897553740e-02 3 -1.2835880459998061e-02 -1.7006971980847579e-03 -5.9501089714917026e-04 4 6.7729375114707169e-02 8.5903745188583482e-03 2.8706653877727537e-03 5 6.6965658624797239e-02 1.2688498620343529e-02 4.2789865848532147e-03 6 1.5485704501058456e-01 9.5173713577734159e-02 6.3185834923271567e-02 7 -9.8175601480548033e-02 -1.1543239914122649e-01 -1.0537282125803248e-01 8 -3.3953614520419506e-02 -1.3561007717784576e-01 -7.7594006309338034e-02 9 2.1731710528343783e-02 8.4350064976731309e-02 6.4486305848842268e-02 10 -2.2274679736490947e-02 2.9656490817264961e-02 2.4365522292899924e-02 11 -3.2580232962233655e-02 4.0918448508312451e-02 3.1835071033659790e-02 12 1.7808502652663857e-01 -9.9540974119839143e-02 -1.1984445482782768e-01 13 -7.4678086668011234e-02 3.5955157018974442e-02 4.5903700242079785e-02 14 -5.8318917452516758e-02 3.3974532940594881e-02 3.7487862229598615e-02 15 -5.4386037512501331e-02 1.5795755635346149e-02 3.6544903709328759e-02 16 -2.1079811054556039e-01 1.7545817439220099e-01 2.0642617277228040e-01 17 1.5819994471791454e-01 -1.9813600755950306e-01 -1.8308142788718698e-01 18 4.1747507829929870e-01 4.2506712590274143e-01 -3.7736487474429620e-01 19 -1.4637020634604592e-01 -2.0183092648863252e-01 1.6816521772945758e-01 20 -1.9563587244188144e-01 -2.3524054804006078e-01 2.1936712621458349e-01 21 4.2667144418618003e-01 -3.5475577403802229e-02 -3.4913294011660428e-01 22 -2.2018852110512022e-01 8.7630006390870596e-02 1.3244316884646937e-01 23 -1.4831457499605391e-01 3.2407385283717949e-02 1.7688312013139823e-01 24 2.1606728133543154e-01 4.2469205180766229e-01 1.2519276138468843e-01 25 -1.7094459185685824e-02 -1.7740820460156376e-01 -6.3515324207953179e-03 26 -1.4084777152954484e-01 -2.5117797708606282e-01 -9.9719145133169762e-02 27 -4.3282229291710334e-01 2.9358335154967208e-01 -2.1221413102195680e-01 28 2.4361083442500064e-01 -1.7117454921092587e-01 1.6183660053434065e-01 29 1.9577146676018981e-01 -9.6120741045948560e-02 1.3470713479964430e-01 run_vdwl: 0 run_coul: 0 run_stress: ! |2- 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 run_forces: ! |2 1 -5.0851035689707347e-01 8.3696555043868248e-02 2.3876103578012289e-01 2 2.0269500296160084e-01 -2.8566084530493419e-01 -1.4768980230715259e-01 3 -3.4149549824842813e-02 -9.1096255360812017e-03 2.1027124878922020e-02 4 1.6407322665447230e-01 2.7543237880400185e-02 -8.1650381125245516e-02 5 1.5795307453619775e-01 7.5146642808884764e-02 -4.3102318836215306e-02 6 5.5858655824964387e-01 4.1062166071688444e-01 -7.0833320830121149e-01 7 -3.4252896722559306e-01 -4.0301916145464445e-01 4.1400582326311725e-01 8 -1.2891789242336010e-01 -6.1369656246734849e-01 3.7324458574304409e-01 9 1.7198056029026496e-01 3.1561822993733335e-01 2.9064184554255378e-02 10 -5.3384756870646026e-02 1.1163429145031226e-01 -1.9088184643301136e-02 11 -8.6639665929675702e-02 1.5448768096869939e-01 -4.3306360587871774e-02 12 4.6274725673167144e-01 -4.2644123215982821e-01 5.4479106601223251e-02 13 -1.5766900006413620e-01 1.1680271709764924e-01 2.0763662244827025e-02 14 -1.7360426441134205e-01 1.3767109040914424e-01 5.6888469695047074e-03 15 -1.3805221342682228e-01 8.4201012576434475e-02 -2.2177896561252766e-02 16 -3.5518996943169867e-01 4.4006867240492986e-01 5.1082655547890199e-01 17 1.4400857876322506e-01 -4.0699830909162821e-01 -7.6530886527820341e-01 18 7.7393165302423195e-01 1.6017507072615027e+00 -1.3409853624530406e+00 19 -2.7071818390746438e-01 -7.9223345352994712e-01 7.5621073676474493e-01 20 -4.2049840596814830e-01 -7.3420774282105383e-01 7.0848870900832073e-01 21 5.2122509312530685e-01 4.5597505930162413e-01 -1.1107261761660470e+00 22 -2.9128515790641207e-01 -8.0613672237653297e-02 5.6064446348032770e-01 23 -2.8861393156712373e-01 -2.5701868264885419e-01 5.3100694843604468e-01 24 7.6698855685783468e-02 1.6940933642215197e+00 -2.6162067912782094e-01 25 1.1767506627649887e-01 -6.8175455522281470e-01 2.1303383143101082e-01 26 -2.2407094233551839e-01 -9.4780669819062580e-01 6.5351553291355655e-02 27 -8.6753518072936853e-01 1.6458040748756146e+00 -8.8831962627355365e-01 28 5.7555739921439630e-01 -9.1151110474305508e-01 5.1452525143161265e-01 29 4.1455128111018325e-01 -8.0436495399115582e-01 4.1605616735204209e-01 1 -1.8834250898963276e-01 6.6657076406123394e-02 -2.8423653472418250e-02 2 5.0923071028935410e-02 -9.0650511069806081e-02 6.0396122279250133e-02 3 -1.2758684306909423e-02 -1.6199659088781395e-03 3.1382046012833895e-05 4 6.8052317652903524e-02 8.0871934574719348e-03 5.8783186265100329e-04 5 6.6433085284026569e-02 1.2674987427638911e-02 1.4507122141459376e-03 6 1.5195556646802180e-01 9.4313651396653084e-02 4.6281834183838161e-02 7 -9.6734515351225833e-02 -1.1691091822132349e-01 -9.3363297209904078e-02 8 -2.8686342543166127e-02 -1.3685902500722896e-01 -6.0702274355585131e-02 9 1.7752282360268889e-02 8.4682996719503065e-02 5.3777039120298617e-02 10 -2.3092230505114924e-02 3.0358745050258186e-02 2.2056143342835642e-02 11 -3.3564720137186310e-02 4.2660115844543017e-02 2.9432629196959298e-02 12 1.8139531601945827e-01 -1.0042886865462694e-01 -1.1066445221288242e-01 13 -7.5669074676155190e-02 3.6473097557565760e-02 4.2965417776918563e-02 14 -5.9335575599583801e-02 3.4570229129931164e-02 3.4983405107809333e-02 15 -5.4955202279481169e-02 1.5388708047612044e-02 3.3116925132106567e-02 16 -2.1583076104063117e-01 1.8051729698826868e-01 1.9344615122256537e-01 17 1.6241614088828718e-01 -1.9899296834923794e-01 -1.7216162196310389e-01 18 4.3300181355249967e-01 4.4983796325005648e-01 -3.6432975738591439e-01 19 -1.5156438441617784e-01 -2.1065801940840148e-01 1.6705699261441542e-01 20 -2.0487366490054901e-01 -2.4877658176123033e-01 2.1523933399595022e-01 21 4.3071279201140239e-01 -6.6862628973778454e-02 -3.3261171272630896e-01 22 -2.2246283899632374e-01 1.0273601452208653e-01 1.2833540947417071e-01 23 -1.4883424588934729e-01 4.6269968481073787e-02 1.7019654069606110e-01 24 2.2345966276517115e-01 4.1782918262451740e-01 1.2498080691733360e-01 25 -2.2175388259662289e-02 -1.7496733148287461e-01 -1.0426151543470073e-02 26 -1.4290914232963503e-01 -2.4822575910830108e-01 -9.9990437530984994e-02 27 -4.3508837805285555e-01 2.9335030557200770e-01 -1.9835661811860353e-01 28 2.4497908878851685e-01 -1.6945397252793437e-01 1.5382225140636954e-01 29 1.9610679902546660e-01 -9.6274057135849439e-02 1.2680150906039087e-01 ...
unittest/force-styles/tests/kspace-pppm_cg_ad.yaml +43 −43 Original line number Diff line number Diff line --- lammps_version: 21 Jul 2020 date_generated: Mon Aug 3 23:43:09 202 date_generated: Thu Aug 6 21:48:24 202 epsilon: 7.5e-14 prerequisites: ! | atom full Loading @@ -13,8 +13,8 @@ post_commands: ! | set atom 28*29 charge 0.0 set type 5 charge 0.0 pair_modify compute no kspace_style pppm/cg 1.0e-6 kspace_modify gewald 0.3 kspace_style pppm/cg 1.0e-4 kspace_modify gewald 0.215 kspace_modify diff ad input_file: in.fourmol pair_style: coul/long 8.0 Loading @@ -27,26 +27,26 @@ init_coul: 0 init_stress: ! |2- 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 init_forces: ! |2 1 -2.6243178547330953e-01 6.3481415744192735e-02 2.5755647326324360e-01 2 7.2210306482009740e-02 -2.6365981923162723e-01 -7.6027292130687638e-02 3 -2.0410037459139996e-02 -7.8518193670713866e-03 1.6906150414195745e-02 4 1.3915939229173485e-01 2.2627880620035581e-03 -4.0378935516435163e-02 5 7.8194018232840473e-02 5.8018701824568544e-02 -6.0263079331701309e-02 6 1.6117380184714480e-02 5.4780294941511365e-01 -5.9899597328599008e-01 7 7.4101754686267826e-02 -5.2984781742029785e-01 2.8761020474946458e-01 8 5.1696693743970212e-01 -8.4212250878844264e-01 3.9221247456711178e-01 9 -2.8721021186708934e-01 3.8853963166022182e-01 -8.8596376680957767e-02 10 -1.4114521953136006e-01 1.7100290143827235e-01 -2.1016604342927257e-02 11 -1.9796849846116105e-01 2.3800148938029006e-01 -6.9177818209839537e-02 12 5.9813035207327492e-01 -6.6558955035566358e-01 1.8078261589424297e-01 13 -1.4431391318097339e-01 2.1118780974471676e-01 -3.8048223733437046e-02 14 -2.1061674466119099e-01 1.9831789008632270e-01 -4.3961390702224316e-02 15 -1.8504976371730819e-01 1.4558081062791889e-01 -6.3685012045141168e-02 16 -8.7051562745567046e-01 8.0821464233176477e-01 7.4012194259013098e-01 17 6.8535736961229954e-01 -5.4356979603996858e-01 -9.1540971121486203e-01 18 9.0628015391123562e-01 1.6156882887934720e+00 -1.6719002721702105e+00 19 -3.2803933630115273e-01 -8.1632886577080033e-01 9.6629656175889733e-01 20 -4.4051767499796984e-01 -7.7815834293134811e-01 8.4540747288240947e-01 1 -2.3559062989381017e-02 1.2419746940389836e-01 3.6773919377435460e-02 2 -4.3312499511010023e-02 -1.2940545786478130e-01 4.2368329334555532e-02 3 -4.1090511809183392e-03 -1.0551610646304583e-03 1.3306404862247594e-03 4 4.2446089912588310e-02 -4.9684775272718588e-03 4.3163056794198636e-03 5 2.3499811890920229e-02 1.1359974734512111e-02 -1.6267450894700483e-02 6 -1.2310803987491635e-01 1.7901317376486239e-01 1.3544593354232571e-02 7 1.3496620025025632e-01 -1.8671301247059957e-01 -9.0069245927915487e-02 8 2.4101811648340676e-01 -2.7047683572299908e-01 1.3424260278590608e-02 9 -1.6102783211287894e-01 1.5729430747905715e-01 -9.4527005123362547e-03 10 -5.3104652273768982e-02 5.5389629674367051e-02 8.2227241421613927e-03 11 -7.0192098361258060e-02 7.5269881462812716e-02 4.7330221051256980e-03 12 2.2450670464275199e-01 -1.8151230431938342e-01 -3.1196795237860096e-02 13 -6.5340623980921053e-02 6.4129968234713480e-02 1.0474811967897506e-02 14 -7.3960847853489248e-02 5.4597432143533693e-02 1.0248471389407203e-02 15 -7.2643653595137594e-02 3.7893942455697237e-02 1.0500037852995043e-02 16 -3.4774175911300803e-01 3.2917846221661612e-01 1.6929792420872256e-01 17 3.3006769938022962e-01 -3.0524410115387501e-01 -1.8497053050694354e-01 18 5.2708850586643785e-01 5.1243043099600449e-01 -4.4604774441583178e-01 19 -2.0343614306628427e-01 -2.4454555641856374e-01 2.4778437601078010e-01 20 -2.1563614663930278e-01 -2.9248454680272057e-01 2.4813586252172637e-01 21 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 22 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 23 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 Loading @@ -61,26 +61,26 @@ run_coul: 0 run_stress: ! |2- 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 run_forces: ! |2 1 -2.5238704269472467e-01 7.8109211236903411e-02 2.7457188012725731e-01 2 6.0166369258509753e-02 -2.7716302738274262e-01 -9.2325064750280558e-02 3 -2.0385750922143300e-02 -7.4115877582968974e-03 1.7722890079036057e-02 4 1.4010060016714171e-01 6.0554873231484431e-04 -4.4104260665722553e-02 5 7.7634465932595223e-02 5.6659926777584954e-02 -6.2492580122084383e-02 6 1.7944902202958236e-02 5.4047287556800272e-01 -6.2633356849966371e-01 7 7.0852335155610874e-02 -5.3347310633932465e-01 3.1198393100321459e-01 8 5.1912517816057102e-01 -8.3998158661101896e-01 4.1406757404703964e-01 9 -2.8949000164711225e-01 3.8553253341622445e-01 -9.6305549372637009e-02 10 -1.4125869237555647e-01 1.7153881404366969e-01 -2.4242770071896243e-02 11 -1.9815473720125482e-01 2.3999400069516061e-01 -7.2815946513521052e-02 12 6.0163746584149269e-01 -6.6340909699241479e-01 1.9267169670190931e-01 13 -1.4511305617362821e-01 2.1000483109499868e-01 -4.0927860608506568e-02 14 -2.1225498826978989e-01 1.9909434532945869e-01 -4.7459613845167378e-02 15 -1.8579004711594502e-01 1.4355184618295208e-01 -6.8567243355705687e-02 16 -8.6801454850825788e-01 8.1287960974078244e-01 7.2658360126751365e-01 17 6.8293240110629350e-01 -5.4626838358807861e-01 -9.0618127747183086e-01 18 9.4712184031094371e-01 1.6607763074495554e+00 -1.6014316953147449e+00 19 -3.4093603676695722e-01 -8.2820215278068332e-01 9.3655513006566982e-01 20 -4.6542073867597039e-01 -8.0237046056720795e-01 8.0842931457880551e-01 1 -2.0387329742678935e-02 1.3093485626198467e-01 4.4941845234883940e-02 2 -4.7190224794547327e-02 -1.3591566011769315e-01 3.4874814664466743e-02 3 -4.1211083826759969e-03 -8.4396978751134918e-04 1.7553081065953371e-03 4 4.2824292713787238e-02 -5.6946135413426290e-03 2.4590868069811534e-03 5 2.3458478045016443e-02 1.0696770181014904e-02 -1.7448455829307621e-02 6 -1.2354294993678852e-01 1.7625775426118406e-01 5.4611471808742741e-04 7 1.3525616811583585e-01 -1.8757173987773404e-01 -7.7274432000122809e-02 8 2.4306961559298867e-01 -2.7045133134989363e-01 2.3670636141555346e-02 9 -1.6251791877317776e-01 1.5695333863221955e-01 -1.3810666834331926e-02 10 -5.3421929184117957e-02 5.5794275459234426e-02 6.7768496881506256e-03 11 -7.0594977492813057e-02 7.6403957714245907e-02 2.8353383786184601e-03 12 2.2672095759286723e-01 -1.8117688574287416e-01 -2.5266618876046022e-02 13 -6.5914691787391955e-02 6.3934857391220679e-02 8.8183103202033562e-03 14 -7.4848063365856657e-02 5.4941937494976181e-02 8.1042650425130099e-03 15 -7.3335632928108713e-02 3.7250978324250415e-02 8.2913944550204125e-03 16 -3.4877583051352978e-01 3.3351834698654859e-01 1.6281666597009442e-01 17 3.3087423876987276e-01 -3.0809932712483523e-01 -1.8187708498145894e-01 18 5.4091814458990728e-01 5.3115175250231761e-01 -4.2121309828638348e-01 19 -2.0915508523828744e-01 -2.5027627930253804e-01 2.3836304552818319e-01 20 -2.2353933354661040e-01 -3.0241604635861430e-01 2.3639519785962915e-01 21 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 22 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 23 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 Loading
unittest/force-styles/tests/kspace-pppm_tip4p_ad.yaml +61 −61 File changed.Preview size limit exceeded, changes collapsed. Show changes
