Loading unittest/force-styles/tests/fix-timestep-shake_angle.yaml 0 → 100644 +74 −0 Original line number Diff line number Diff line --- lammps_version: 21 Jul 2020 date_generated: Sun Aug 9 07:39:26 202 epsilon: 1e-14 prerequisites: ! | atom full fix shake pre_commands: ! "" post_commands: ! | fix move all nve fix test solvent shake 1.0e-5 20 4 b 5 a 1 input_file: in.fourmol natoms: 29 run_pos: ! |2 1 -2.7045559935221097e-01 2.4912159904412490e+00 -1.6695851634760922e-01 2 3.1004029578877490e-01 2.9612354630874571e+00 -8.5466363025011627e-01 3 -7.0398551512563190e-01 1.2305509950678348e+00 -6.2777526850896104e-01 4 -1.5818159336526965e+00 1.4837407818978032e+00 -1.2538710835933191e+00 5 -9.0719763671886688e-01 9.2652103888784798e-01 3.9954210492830977e-01 6 2.4831720377219527e-01 2.8313021315702191e-01 -1.2314233326160173e+00 7 3.4143527702622728e-01 -2.2646549532188483e-02 -2.5292291427264142e+00 8 1.1743552220275317e+00 -4.8863228684188353e-01 -6.3783432829693443e-01 9 1.3800524229360562e+00 -2.5274721027441394e-01 2.8353985886396749e-01 10 2.0510765212518995e+00 -1.4604063737408786e+00 -9.8323745028431875e-01 11 1.7878031941850188e+00 -1.9921863270751916e+00 -1.8890602447198563e+00 12 3.0063007040149974e+00 -4.9013350636226771e-01 -1.6231898103008302e+00 13 4.0515402958586257e+00 -8.9202011560301075e-01 -1.6400005529400123e+00 14 2.6066963345427290e+00 -4.1789253956770167e-01 -2.6634003609341543e+00 15 2.9695287185432337e+00 5.5422613169503154e-01 -1.2342022022205887e+00 16 2.6747029683763714e+00 -2.4124119045309693e+00 -2.3435744689915879e-02 17 2.2153577782070029e+00 -2.0897985186673269e+00 1.1963150798970605e+00 18 2.1373900776598025e+00 3.0170538458090777e+00 -3.5215797395691513e+00 19 1.5430025676356878e+00 2.6303296449526830e+00 -4.2266668834026815e+00 20 2.7636622208184249e+00 3.6827879501121257e+00 -3.9272659546065309e+00 21 4.9052192222610893e+00 -4.0732760101838785e+00 -3.6279255237118848e+00 22 4.3519818207211687e+00 -4.2184829355408970e+00 -4.4481958001387492e+00 23 5.7453761098528204e+00 -3.5841442260386134e+00 -3.8622042081775270e+00 24 2.0680414913305336e+00 3.1533722552494279e+00 3.1535500327659949e+00 25 1.3065720083048245e+00 3.2620808683257665e+00 2.5145299517926252e+00 26 2.5824112033663726e+00 4.0080581544129315e+00 3.2238053751606111e+00 27 -1.9611343130357310e+00 -4.3563411931359832e+00 2.1098293115523683e+00 28 -2.7473562684513424e+00 -4.0200819932379339e+00 1.5830052163433954e+00 29 -1.3126000191366676e+00 -3.5962518039489830e+00 2.2746342468733833e+00 run_vel: ! |2 1 8.1705729507146694e-03 1.6516406093744648e-02 4.7902279090199758e-03 2 5.4501493276694424e-03 5.1791698760542673e-03 -1.4372929651720338e-03 3 -8.2298303446991464e-03 -1.2926552110646276e-02 -4.0984171815350275e-03 4 -3.7699042793691569e-03 -6.5722892086671888e-03 -1.1184640147877201e-03 5 -1.1021961023179821e-02 -9.8906780808723557e-03 -2.8410737186752395e-03 6 -3.9676664596302008e-02 4.6817059618450937e-02 3.7148492579484528e-02 7 9.1034031301506118e-04 -1.0128522664904683e-02 -5.1568252954671344e-02 8 7.9064703413713640e-03 -3.3507265483952125e-03 3.4557099321061942e-02 9 1.5644176069499448e-03 3.7365546445246702e-03 1.5047408832397751e-02 10 2.9201446099433169e-02 -2.9249578511256962e-02 -1.5018076911020577e-02 11 -4.7835964007472464e-03 -3.7481383012996786e-03 -2.3464103653896310e-03 12 2.2696453008391230e-03 -3.4774279616438269e-04 -3.0640765817961284e-03 13 2.7531739986205606e-03 5.8171065863360308e-03 -7.9467449090663456e-04 14 3.5246182341718778e-03 -5.7939994947008274e-03 -3.9478431580931327e-03 15 -1.8547943904014333e-03 -5.8554729842982909e-03 6.2938484741557809e-03 16 1.8681498891538875e-02 -1.3262465322856009e-02 -4.5638650127800932e-02 17 -1.2896270312366209e-02 9.7527665732632315e-03 3.7296535866542121e-02 18 3.6201702653131140e-04 -3.1019808758173800e-04 8.1201764037217537e-04 19 8.5112357208489992e-04 -1.4603354100514621e-03 1.0305255073350999e-03 20 -6.5417980186682713e-04 4.4256252972757129e-04 4.7856452381576193e-04 21 -1.3982466143572327e-03 -3.2420186877161783e-04 1.1419969006099733e-03 22 -1.5884121227847409e-03 -1.5258103137919276e-03 1.4829684065368715e-03 23 2.8156656234650006e-04 -3.9296160890725804e-03 -3.6141001623026133e-04 24 8.5788312813832768e-04 -9.4446247923316430e-04 5.5288134920163914e-04 25 1.6004032839658105e-03 -2.2093787045529070e-03 -5.4710568918423246e-04 26 -1.5640453157606073e-03 3.5755072465497545e-04 2.4453237299123754e-03 27 4.5604120291777391e-04 -1.0305523027099432e-03 2.1188058380935704e-04 28 -6.2544520861865490e-03 1.4127711176129324e-03 -1.8429821884795277e-03 29 6.4110631474916110e-04 3.1273432713407900e-03 3.7253671102111473e-03 ... unittest/force-styles/tests/fix-timestep-shake_bond.yaml 0 → 100644 +74 −0 Original line number Diff line number Diff line --- lammps_version: 21 Jul 2020 date_generated: Sun Aug 9 07:37:51 202 epsilon: 1e-14 prerequisites: ! | atom full fix shake pre_commands: ! "" post_commands: ! | fix move all nve fix test solute shake 1.0e-5 20 4 m 4.00794 input_file: in.fourmol natoms: 29 run_pos: ! |2 1 -2.6863205200661111e-01 2.4924200251053290e+00 -1.6940797171639235e-01 2 3.0314855494326542e-01 2.9555142432097057e+00 -8.4661597718762593e-01 3 -7.0471630526064610e-01 1.2320076232474950e+00 -6.3059972306981116e-01 4 -1.5777965340724665e+00 1.4826179820449468e+00 -1.2510232575370359e+00 5 -9.0838614372668147e-01 9.2479324973660515e-01 4.0580653202856448e-01 6 2.4793967906067266e-01 2.8343287430300662e-01 -1.2316652319085906e+00 7 3.4143850947000215e-01 -2.2651528366236535e-02 -2.5292473574049557e+00 8 1.1730749609547342e+00 -4.9001540353149414e-01 -6.4332649946665554e-01 9 1.3845859932367997e+00 -2.4786933347311280e-01 3.0357812296279302e-01 10 2.0524841105947438e+00 -1.4583699771497181e+00 -9.7983952239384009e-01 11 1.7850840352923725e+00 -1.9987544346588086e+00 -1.8998839983899150e+00 12 3.0095045212031324e+00 -4.8782153578051046e-01 -1.6261252340943422e+00 13 4.0351185088311912e+00 -8.8522351740468841e-01 -1.6398224375628421e+00 14 2.6123239686636546e+00 -4.1890190267071897e-01 -2.6495985815032790e+00 15 2.9701534707934574e+00 5.4105345536459837e-01 -1.2389976744606215e+00 16 2.6747027555918814e+00 -2.4124113563394083e+00 -2.3415671532674848e-02 17 2.2153595673079205e+00 -2.0898013762372747e+00 1.1963177401330016e+00 18 2.1369701694435119e+00 3.0158507393675174e+00 -3.5179348311269880e+00 19 1.5355837135166919e+00 2.6255292354443638e+00 -4.2353987776659867e+00 20 2.7727573004750279e+00 3.6923910448253729e+00 -3.9330842457663850e+00 21 4.9040128074584084e+00 -4.0752348173558683e+00 -3.6210314712921452e+00 22 4.3582355554470675e+00 -4.2126119427230533e+00 -4.4612844196479138e+00 23 5.7439382849367417e+00 -3.5821957939146403e+00 -3.8766361296113812e+00 24 2.0689243589978767e+00 3.1513346914192564e+00 3.1550389757754025e+00 25 1.3045351338498816e+00 3.2665125711118623e+00 2.5111855260643079e+00 26 2.5809237403158591e+00 4.0117602606099725e+00 3.2212060529034496e+00 27 -1.9611343131186747e+00 -4.3563411932863181e+00 2.1098293116020814e+00 28 -2.7473562684591109e+00 -4.0200819932508631e+00 1.5830052163456609e+00 29 -1.3126000191565619e+00 -3.5962518039874860e+00 2.2746342468906682e+00 run_vel: ! |2 1 7.7374089697702340e-03 1.5916892554636120e-02 5.0456645075959315e-03 2 6.5175317085631830e-03 6.0077809909591315e-03 -2.7565762268061691e-03 3 -7.3639495008649726e-03 -1.2783103383496114e-02 -3.3210885167291849e-03 4 -5.8960928588029050e-03 -5.9659026594337371e-03 -2.6326334955469629e-03 5 -1.0929649166221467e-02 -9.6585820819745337e-03 -3.0956626591882317e-03 6 -4.0123707366825134e-02 4.7187394112873600e-02 3.6871538264118715e-02 7 9.1133487010605738e-04 -1.0132608633652593e-02 -5.1595915280729321e-02 8 7.0089143878456980e-03 -4.2476532224071028e-03 3.0986626913844219e-02 9 4.6371837171993438e-03 7.0467783396206997e-03 2.8626734931872490e-02 10 3.0610207065038343e-02 -2.7619291009667819e-02 -1.2133094808158711e-02 11 -7.2029914080563463e-03 -9.4537429127199805e-03 -1.1792451031601467e-02 12 1.5104136100256851e-03 -8.6488026266383442e-04 -2.9343726025856101e-03 13 4.0386002756917826e-03 5.5920871347548079e-03 -9.5141171089924864e-04 14 3.7450160863088276e-03 -5.7205370491546937e-03 -4.1283641103704487e-03 15 -1.6192252475286013e-03 -4.5865111215587151e-03 6.6369580798579545e-03 16 1.8683716258411448e-02 -1.3263096088951513e-02 -4.5607321000770314e-02 17 -1.2893753425925471e-02 9.7485795481259876e-03 3.7300775385779875e-02 18 -8.0065894051881148e-04 -8.6270684963651867e-04 -1.4483015146944855e-03 19 1.2452389852680510e-03 -2.5061098313021958e-03 7.2998634573395622e-03 20 3.5930058838403115e-03 3.6938858373569165e-03 3.2322734729320975e-03 21 -1.4689219027528956e-03 -2.7352134530947056e-04 7.0581593448005328e-04 22 -7.0694199260273143e-03 -4.2577148857392598e-03 2.8079115157198279e-04 23 6.0446963222438397e-03 -1.4000131442962716e-03 2.5819754631691500e-03 24 3.1926442964369691e-04 -9.9445591935644600e-04 1.5000033448111903e-04 25 1.3789825021844792e-04 -4.4335889596263511e-03 -8.1808100227326449e-04 26 2.0485904735292599e-03 2.7813359659683385e-03 4.3245727170611618e-03 27 4.5604110580961207e-04 -1.0305524671180935e-03 2.1188063421234097e-04 28 -6.2544520944132998e-03 1.4127711036803850e-03 -1.8429821866102578e-03 29 6.4110628696208052e-04 3.1273432221612541e-03 3.7253671295737062e-03 ... 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unittest/force-styles/tests/fix-timestep-shake_angle.yaml 0 → 100644 +74 −0 Original line number Diff line number Diff line --- lammps_version: 21 Jul 2020 date_generated: Sun Aug 9 07:39:26 202 epsilon: 1e-14 prerequisites: ! | atom full fix shake pre_commands: ! "" post_commands: ! | fix move all nve fix test solvent shake 1.0e-5 20 4 b 5 a 1 input_file: in.fourmol natoms: 29 run_pos: ! |2 1 -2.7045559935221097e-01 2.4912159904412490e+00 -1.6695851634760922e-01 2 3.1004029578877490e-01 2.9612354630874571e+00 -8.5466363025011627e-01 3 -7.0398551512563190e-01 1.2305509950678348e+00 -6.2777526850896104e-01 4 -1.5818159336526965e+00 1.4837407818978032e+00 -1.2538710835933191e+00 5 -9.0719763671886688e-01 9.2652103888784798e-01 3.9954210492830977e-01 6 2.4831720377219527e-01 2.8313021315702191e-01 -1.2314233326160173e+00 7 3.4143527702622728e-01 -2.2646549532188483e-02 -2.5292291427264142e+00 8 1.1743552220275317e+00 -4.8863228684188353e-01 -6.3783432829693443e-01 9 1.3800524229360562e+00 -2.5274721027441394e-01 2.8353985886396749e-01 10 2.0510765212518995e+00 -1.4604063737408786e+00 -9.8323745028431875e-01 11 1.7878031941850188e+00 -1.9921863270751916e+00 -1.8890602447198563e+00 12 3.0063007040149974e+00 -4.9013350636226771e-01 -1.6231898103008302e+00 13 4.0515402958586257e+00 -8.9202011560301075e-01 -1.6400005529400123e+00 14 2.6066963345427290e+00 -4.1789253956770167e-01 -2.6634003609341543e+00 15 2.9695287185432337e+00 5.5422613169503154e-01 -1.2342022022205887e+00 16 2.6747029683763714e+00 -2.4124119045309693e+00 -2.3435744689915879e-02 17 2.2153577782070029e+00 -2.0897985186673269e+00 1.1963150798970605e+00 18 2.1373900776598025e+00 3.0170538458090777e+00 -3.5215797395691513e+00 19 1.5430025676356878e+00 2.6303296449526830e+00 -4.2266668834026815e+00 20 2.7636622208184249e+00 3.6827879501121257e+00 -3.9272659546065309e+00 21 4.9052192222610893e+00 -4.0732760101838785e+00 -3.6279255237118848e+00 22 4.3519818207211687e+00 -4.2184829355408970e+00 -4.4481958001387492e+00 23 5.7453761098528204e+00 -3.5841442260386134e+00 -3.8622042081775270e+00 24 2.0680414913305336e+00 3.1533722552494279e+00 3.1535500327659949e+00 25 1.3065720083048245e+00 3.2620808683257665e+00 2.5145299517926252e+00 26 2.5824112033663726e+00 4.0080581544129315e+00 3.2238053751606111e+00 27 -1.9611343130357310e+00 -4.3563411931359832e+00 2.1098293115523683e+00 28 -2.7473562684513424e+00 -4.0200819932379339e+00 1.5830052163433954e+00 29 -1.3126000191366676e+00 -3.5962518039489830e+00 2.2746342468733833e+00 run_vel: ! |2 1 8.1705729507146694e-03 1.6516406093744648e-02 4.7902279090199758e-03 2 5.4501493276694424e-03 5.1791698760542673e-03 -1.4372929651720338e-03 3 -8.2298303446991464e-03 -1.2926552110646276e-02 -4.0984171815350275e-03 4 -3.7699042793691569e-03 -6.5722892086671888e-03 -1.1184640147877201e-03 5 -1.1021961023179821e-02 -9.8906780808723557e-03 -2.8410737186752395e-03 6 -3.9676664596302008e-02 4.6817059618450937e-02 3.7148492579484528e-02 7 9.1034031301506118e-04 -1.0128522664904683e-02 -5.1568252954671344e-02 8 7.9064703413713640e-03 -3.3507265483952125e-03 3.4557099321061942e-02 9 1.5644176069499448e-03 3.7365546445246702e-03 1.5047408832397751e-02 10 2.9201446099433169e-02 -2.9249578511256962e-02 -1.5018076911020577e-02 11 -4.7835964007472464e-03 -3.7481383012996786e-03 -2.3464103653896310e-03 12 2.2696453008391230e-03 -3.4774279616438269e-04 -3.0640765817961284e-03 13 2.7531739986205606e-03 5.8171065863360308e-03 -7.9467449090663456e-04 14 3.5246182341718778e-03 -5.7939994947008274e-03 -3.9478431580931327e-03 15 -1.8547943904014333e-03 -5.8554729842982909e-03 6.2938484741557809e-03 16 1.8681498891538875e-02 -1.3262465322856009e-02 -4.5638650127800932e-02 17 -1.2896270312366209e-02 9.7527665732632315e-03 3.7296535866542121e-02 18 3.6201702653131140e-04 -3.1019808758173800e-04 8.1201764037217537e-04 19 8.5112357208489992e-04 -1.4603354100514621e-03 1.0305255073350999e-03 20 -6.5417980186682713e-04 4.4256252972757129e-04 4.7856452381576193e-04 21 -1.3982466143572327e-03 -3.2420186877161783e-04 1.1419969006099733e-03 22 -1.5884121227847409e-03 -1.5258103137919276e-03 1.4829684065368715e-03 23 2.8156656234650006e-04 -3.9296160890725804e-03 -3.6141001623026133e-04 24 8.5788312813832768e-04 -9.4446247923316430e-04 5.5288134920163914e-04 25 1.6004032839658105e-03 -2.2093787045529070e-03 -5.4710568918423246e-04 26 -1.5640453157606073e-03 3.5755072465497545e-04 2.4453237299123754e-03 27 4.5604120291777391e-04 -1.0305523027099432e-03 2.1188058380935704e-04 28 -6.2544520861865490e-03 1.4127711176129324e-03 -1.8429821884795277e-03 29 6.4110631474916110e-04 3.1273432713407900e-03 3.7253671102111473e-03 ...
unittest/force-styles/tests/fix-timestep-shake_bond.yaml 0 → 100644 +74 −0 Original line number Diff line number Diff line --- lammps_version: 21 Jul 2020 date_generated: Sun Aug 9 07:37:51 202 epsilon: 1e-14 prerequisites: ! | atom full fix shake pre_commands: ! "" post_commands: ! | fix move all nve fix test solute shake 1.0e-5 20 4 m 4.00794 input_file: in.fourmol natoms: 29 run_pos: ! |2 1 -2.6863205200661111e-01 2.4924200251053290e+00 -1.6940797171639235e-01 2 3.0314855494326542e-01 2.9555142432097057e+00 -8.4661597718762593e-01 3 -7.0471630526064610e-01 1.2320076232474950e+00 -6.3059972306981116e-01 4 -1.5777965340724665e+00 1.4826179820449468e+00 -1.2510232575370359e+00 5 -9.0838614372668147e-01 9.2479324973660515e-01 4.0580653202856448e-01 6 2.4793967906067266e-01 2.8343287430300662e-01 -1.2316652319085906e+00 7 3.4143850947000215e-01 -2.2651528366236535e-02 -2.5292473574049557e+00 8 1.1730749609547342e+00 -4.9001540353149414e-01 -6.4332649946665554e-01 9 1.3845859932367997e+00 -2.4786933347311280e-01 3.0357812296279302e-01 10 2.0524841105947438e+00 -1.4583699771497181e+00 -9.7983952239384009e-01 11 1.7850840352923725e+00 -1.9987544346588086e+00 -1.8998839983899150e+00 12 3.0095045212031324e+00 -4.8782153578051046e-01 -1.6261252340943422e+00 13 4.0351185088311912e+00 -8.8522351740468841e-01 -1.6398224375628421e+00 14 2.6123239686636546e+00 -4.1890190267071897e-01 -2.6495985815032790e+00 15 2.9701534707934574e+00 5.4105345536459837e-01 -1.2389976744606215e+00 16 2.6747027555918814e+00 -2.4124113563394083e+00 -2.3415671532674848e-02 17 2.2153595673079205e+00 -2.0898013762372747e+00 1.1963177401330016e+00 18 2.1369701694435119e+00 3.0158507393675174e+00 -3.5179348311269880e+00 19 1.5355837135166919e+00 2.6255292354443638e+00 -4.2353987776659867e+00 20 2.7727573004750279e+00 3.6923910448253729e+00 -3.9330842457663850e+00 21 4.9040128074584084e+00 -4.0752348173558683e+00 -3.6210314712921452e+00 22 4.3582355554470675e+00 -4.2126119427230533e+00 -4.4612844196479138e+00 23 5.7439382849367417e+00 -3.5821957939146403e+00 -3.8766361296113812e+00 24 2.0689243589978767e+00 3.1513346914192564e+00 3.1550389757754025e+00 25 1.3045351338498816e+00 3.2665125711118623e+00 2.5111855260643079e+00 26 2.5809237403158591e+00 4.0117602606099725e+00 3.2212060529034496e+00 27 -1.9611343131186747e+00 -4.3563411932863181e+00 2.1098293116020814e+00 28 -2.7473562684591109e+00 -4.0200819932508631e+00 1.5830052163456609e+00 29 -1.3126000191565619e+00 -3.5962518039874860e+00 2.2746342468906682e+00 run_vel: ! |2 1 7.7374089697702340e-03 1.5916892554636120e-02 5.0456645075959315e-03 2 6.5175317085631830e-03 6.0077809909591315e-03 -2.7565762268061691e-03 3 -7.3639495008649726e-03 -1.2783103383496114e-02 -3.3210885167291849e-03 4 -5.8960928588029050e-03 -5.9659026594337371e-03 -2.6326334955469629e-03 5 -1.0929649166221467e-02 -9.6585820819745337e-03 -3.0956626591882317e-03 6 -4.0123707366825134e-02 4.7187394112873600e-02 3.6871538264118715e-02 7 9.1133487010605738e-04 -1.0132608633652593e-02 -5.1595915280729321e-02 8 7.0089143878456980e-03 -4.2476532224071028e-03 3.0986626913844219e-02 9 4.6371837171993438e-03 7.0467783396206997e-03 2.8626734931872490e-02 10 3.0610207065038343e-02 -2.7619291009667819e-02 -1.2133094808158711e-02 11 -7.2029914080563463e-03 -9.4537429127199805e-03 -1.1792451031601467e-02 12 1.5104136100256851e-03 -8.6488026266383442e-04 -2.9343726025856101e-03 13 4.0386002756917826e-03 5.5920871347548079e-03 -9.5141171089924864e-04 14 3.7450160863088276e-03 -5.7205370491546937e-03 -4.1283641103704487e-03 15 -1.6192252475286013e-03 -4.5865111215587151e-03 6.6369580798579545e-03 16 1.8683716258411448e-02 -1.3263096088951513e-02 -4.5607321000770314e-02 17 -1.2893753425925471e-02 9.7485795481259876e-03 3.7300775385779875e-02 18 -8.0065894051881148e-04 -8.6270684963651867e-04 -1.4483015146944855e-03 19 1.2452389852680510e-03 -2.5061098313021958e-03 7.2998634573395622e-03 20 3.5930058838403115e-03 3.6938858373569165e-03 3.2322734729320975e-03 21 -1.4689219027528956e-03 -2.7352134530947056e-04 7.0581593448005328e-04 22 -7.0694199260273143e-03 -4.2577148857392598e-03 2.8079115157198279e-04 23 6.0446963222438397e-03 -1.4000131442962716e-03 2.5819754631691500e-03 24 3.1926442964369691e-04 -9.9445591935644600e-04 1.5000033448111903e-04 25 1.3789825021844792e-04 -4.4335889596263511e-03 -8.1808100227326449e-04 26 2.0485904735292599e-03 2.7813359659683385e-03 4.3245727170611618e-03 27 4.5604110580961207e-04 -1.0305524671180935e-03 2.1188063421234097e-04 28 -6.2544520944132998e-03 1.4127711036803850e-03 -1.8429821866102578e-03 29 6.4110628696208052e-04 3.1273432221612541e-03 3.7253671295737062e-03 ...
