Loading unittest/force-styles/tests/fix-timestep-rattle_angle.yaml 0 → 100644 +74 −0 Original line number Diff line number Diff line --- lammps_version: 21 Jul 2020 date_generated: Sun Aug 9 13:57:28 202 epsilon: 1e-14 prerequisites: ! | atom full fix rattle pre_commands: ! "" post_commands: ! | fix move all nve fix test solvent rattle 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 -7.0398551512563201e-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 2.8313021315702186e-01 -1.2314233326160173e+00 7 3.4143527702622734e-01 -2.2646549532188382e-02 -2.5292291427264142e+00 8 1.1743552220275317e+00 -4.8863228684188359e-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 -2.3435744689915886e-02 17 2.2153577782070029e+00 -2.0897985186673269e+00 1.1963150798970605e+00 18 2.1373900776464936e+00 3.0170538457970628e+00 -3.5215797395725530e+00 19 1.5430025676651555e+00 2.6303296449949269e+00 -4.2266668834718990e+00 20 2.7636622208420851e+00 3.6827879501178424e+00 -3.9272659545237363e+00 21 4.9052192222681876e+00 -4.0732760101811269e+00 -3.6279255237131718e+00 22 4.3519818207040561e+00 -4.2184829355532472e+00 -4.4481958001084010e+00 23 5.7453761098416072e+00 -3.5841442260372478e+00 -3.8622042082027339e+00 24 2.0680414913289775e+00 3.1533722552525343e+00 3.1535500327643740e+00 25 1.3065720083112300e+00 3.2620808683235558e+00 2.5145299517967921e+00 26 2.5824112033661786e+00 4.0080581544027423e+00 3.2238053751629132e+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 8.1705729507146642e-03 1.6516406093744641e-02 4.7902279090199888e-03 2 5.4501493276694407e-03 5.1791698760542655e-03 -1.4372929651720373e-03 3 -8.2298303446991499e-03 -1.2926552110646281e-02 -4.0984171815350119e-03 4 -3.7699042793691621e-03 -6.5722892086671888e-03 -1.1184640147877227e-03 5 -1.1021961023179821e-02 -9.8906780808723574e-03 -2.8410737186752391e-03 6 -3.9676664596302022e-02 4.6817059618450917e-02 3.7148492579484563e-02 7 9.1034031301509934e-04 -1.0128522664904629e-02 -5.1568252954671358e-02 8 7.9064703413713518e-03 -3.3507265483952130e-03 3.4557099321061970e-02 9 1.5644176069499445e-03 3.7365546445246702e-03 1.5047408832397751e-02 10 2.9201446099433200e-02 -2.9249578511256979e-02 -1.5018076911020584e-02 11 -4.7835964007472438e-03 -3.7481383012996799e-03 -2.3464103653896319e-03 12 2.2696453008391368e-03 -3.4774279616439630e-04 -3.0640765817961158e-03 13 2.7531739986205606e-03 5.8171065863360273e-03 -7.9467449090663456e-04 14 3.5246182341718787e-03 -5.7939994947008291e-03 -3.9478431580931327e-03 15 -1.8547943904014324e-03 -5.8554729842982909e-03 6.2938484741557809e-03 16 1.8681498891538882e-02 -1.3262465322856017e-02 -4.5638650127800932e-02 17 -1.2896270312366209e-02 9.7527665732632350e-03 3.7296535866542128e-02 18 3.6201701458125901e-04 -3.1019809770901913e-04 8.1201763681395124e-04 19 8.5112360015621527e-04 -1.4603353796945311e-03 1.0305254865262262e-03 20 -6.5417978223454955e-04 4.4256253979791337e-04 4.7856455882856112e-04 21 -1.3982465853051491e-03 -3.2420187158416122e-04 1.1419970014906219e-03 22 -1.5884120818688635e-03 -1.5258102513021705e-03 1.4829681808138718e-03 23 2.8156640545678882e-04 -3.9296161403347832e-03 -3.6141019321529006e-04 24 8.5788311101024021e-04 -9.4446252118115083e-04 5.5288135210022535e-04 25 1.6004033600709000e-03 -2.2093786373070566e-03 -5.4710565574674660e-04 26 -1.5640453234916207e-03 3.5755082486241615e-04 2.4453236849039262e-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-rattle_bond.yaml 0 → 100644 +74 −0 Original line number Diff line number Diff line --- lammps_version: 21 Jul 2020 date_generated: Sun Aug 9 13:57:18 202 epsilon: 1e-14 prerequisites: ! | atom full fix rattle pre_commands: ! "" post_commands: ! | fix move all nve fix test solute rattle 1.0e-5 20 4 m 4.00794 input_file: in.fourmol natoms: 29 run_pos: ! |2 1 -2.6863205200662160e-01 2.4924200251053037e+00 -1.6940797171640173e-01 2 3.0314855494325726e-01 2.9555142432096928e+00 -8.4661597718762538e-01 3 -7.0471630526135653e-01 1.2320076232474173e+00 -6.3059972306932599e-01 4 -1.5777965340711875e+00 1.4826179820456016e+00 -1.2510232575394136e+00 5 -9.0838614372574067e-01 9.2479324973625643e-01 4.0580653202950134e-01 6 2.4793967906065856e-01 2.8343287430301523e-01 -1.2316652319085841e+00 7 3.4143850947000237e-01 -2.2651528366236746e-02 -2.5292473574049552e+00 8 1.1730749609547400e+00 -4.9001540353149170e-01 -6.4332649946665266e-01 9 1.3845859932368008e+00 -2.4786933347311196e-01 3.0357812296279735e-01 10 2.0524841105948015e+00 -1.4583699771496379e+00 -9.7983952239393757e-01 11 1.7850840352923341e+00 -1.9987544346588606e+00 -1.8998839983899072e+00 12 3.0095045212033247e+00 -4.8782153578035059e-01 -1.6261252340942491e+00 13 4.0351185088311556e+00 -8.8522351740509708e-01 -1.6398224375630548e+00 14 2.6123239686628956e+00 -4.1890190267120403e-01 -2.6495985815028571e+00 15 2.9701534707934725e+00 5.4105345536479910e-01 -1.2389976744608262e+00 16 2.6747027555918970e+00 -2.4124113563394012e+00 -2.3415671532678806e-02 17 2.2153595673079209e+00 -2.0898013762372751e+00 1.1963177401330007e+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 7.7370763703885981e-03 1.5916623177089917e-02 5.0460584330822480e-03 2 6.5186940562006425e-03 6.0087223948100997e-03 -2.7579528931744326e-03 3 -7.3639039999207805e-03 -1.2783111443358818e-02 -3.3210723356919430e-03 4 -5.8962208660568623e-03 -5.9658659155316252e-03 -2.6327244609218236e-03 5 -1.0929657512764205e-02 -9.6585946726249240e-03 -3.0956201839590124e-03 6 -4.0123707366837992e-02 4.7187394112882822e-02 3.6871538264127757e-02 7 9.1133487010599461e-04 -1.0132608633652495e-02 -5.1595915280728183e-02 8 7.0088514431851422e-03 -4.2477252839068919e-03 3.0986345119599783e-02 9 4.6374036922998555e-03 7.0470301756850907e-03 2.8627719728916035e-02 10 3.0611231933355295e-02 -2.7617219870000733e-02 -1.2129568539940891e-02 11 -7.2060626580151164e-03 -9.4599495517301499e-03 -1.1803018293165211e-02 12 1.5103726570079637e-03 -8.6499790408050452e-04 -2.9343732292293413e-03 13 4.0387984545004179e-03 5.5920103447542734e-03 -9.5141435774168603e-04 14 3.7449566583612186e-03 -5.7205267373051458e-03 -4.1285172459609044e-03 15 -1.6192412735192771e-03 -4.5860921043834090e-03 6.6371157403290462e-03 16 1.8683716258419525e-02 -1.3263096088946387e-02 -4.5607321000772597e-02 17 -1.2893753425925242e-02 9.7485795481257100e-03 3.7300775385778646e-02 18 -8.0065894051881104e-04 -8.6270684963651997e-04 -1.4483015146944853e-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 -2.7352134530947029e-04 7.0581593448005339e-04 22 -7.0694199260273143e-03 -4.2577148857392598e-03 2.8079115157198279e-04 23 6.0446963222438397e-03 -1.4000131442962716e-03 2.5819754631691500e-03 24 3.1926442964369685e-04 -9.9445591935644600e-04 1.5000033448111914e-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-rattle_angle.yaml 0 → 100644 +74 −0 Original line number Diff line number Diff line --- lammps_version: 21 Jul 2020 date_generated: Sun Aug 9 13:57:28 202 epsilon: 1e-14 prerequisites: ! | atom full fix rattle pre_commands: ! "" post_commands: ! | fix move all nve fix test solvent rattle 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 -7.0398551512563201e-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 2.8313021315702186e-01 -1.2314233326160173e+00 7 3.4143527702622734e-01 -2.2646549532188382e-02 -2.5292291427264142e+00 8 1.1743552220275317e+00 -4.8863228684188359e-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 -2.3435744689915886e-02 17 2.2153577782070029e+00 -2.0897985186673269e+00 1.1963150798970605e+00 18 2.1373900776464936e+00 3.0170538457970628e+00 -3.5215797395725530e+00 19 1.5430025676651555e+00 2.6303296449949269e+00 -4.2266668834718990e+00 20 2.7636622208420851e+00 3.6827879501178424e+00 -3.9272659545237363e+00 21 4.9052192222681876e+00 -4.0732760101811269e+00 -3.6279255237131718e+00 22 4.3519818207040561e+00 -4.2184829355532472e+00 -4.4481958001084010e+00 23 5.7453761098416072e+00 -3.5841442260372478e+00 -3.8622042082027339e+00 24 2.0680414913289775e+00 3.1533722552525343e+00 3.1535500327643740e+00 25 1.3065720083112300e+00 3.2620808683235558e+00 2.5145299517967921e+00 26 2.5824112033661786e+00 4.0080581544027423e+00 3.2238053751629132e+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 8.1705729507146642e-03 1.6516406093744641e-02 4.7902279090199888e-03 2 5.4501493276694407e-03 5.1791698760542655e-03 -1.4372929651720373e-03 3 -8.2298303446991499e-03 -1.2926552110646281e-02 -4.0984171815350119e-03 4 -3.7699042793691621e-03 -6.5722892086671888e-03 -1.1184640147877227e-03 5 -1.1021961023179821e-02 -9.8906780808723574e-03 -2.8410737186752391e-03 6 -3.9676664596302022e-02 4.6817059618450917e-02 3.7148492579484563e-02 7 9.1034031301509934e-04 -1.0128522664904629e-02 -5.1568252954671358e-02 8 7.9064703413713518e-03 -3.3507265483952130e-03 3.4557099321061970e-02 9 1.5644176069499445e-03 3.7365546445246702e-03 1.5047408832397751e-02 10 2.9201446099433200e-02 -2.9249578511256979e-02 -1.5018076911020584e-02 11 -4.7835964007472438e-03 -3.7481383012996799e-03 -2.3464103653896319e-03 12 2.2696453008391368e-03 -3.4774279616439630e-04 -3.0640765817961158e-03 13 2.7531739986205606e-03 5.8171065863360273e-03 -7.9467449090663456e-04 14 3.5246182341718787e-03 -5.7939994947008291e-03 -3.9478431580931327e-03 15 -1.8547943904014324e-03 -5.8554729842982909e-03 6.2938484741557809e-03 16 1.8681498891538882e-02 -1.3262465322856017e-02 -4.5638650127800932e-02 17 -1.2896270312366209e-02 9.7527665732632350e-03 3.7296535866542128e-02 18 3.6201701458125901e-04 -3.1019809770901913e-04 8.1201763681395124e-04 19 8.5112360015621527e-04 -1.4603353796945311e-03 1.0305254865262262e-03 20 -6.5417978223454955e-04 4.4256253979791337e-04 4.7856455882856112e-04 21 -1.3982465853051491e-03 -3.2420187158416122e-04 1.1419970014906219e-03 22 -1.5884120818688635e-03 -1.5258102513021705e-03 1.4829681808138718e-03 23 2.8156640545678882e-04 -3.9296161403347832e-03 -3.6141019321529006e-04 24 8.5788311101024021e-04 -9.4446252118115083e-04 5.5288135210022535e-04 25 1.6004033600709000e-03 -2.2093786373070566e-03 -5.4710565574674660e-04 26 -1.5640453234916207e-03 3.5755082486241615e-04 2.4453236849039262e-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-rattle_bond.yaml 0 → 100644 +74 −0 Original line number Diff line number Diff line --- lammps_version: 21 Jul 2020 date_generated: Sun Aug 9 13:57:18 202 epsilon: 1e-14 prerequisites: ! | atom full fix rattle pre_commands: ! "" post_commands: ! | fix move all nve fix test solute rattle 1.0e-5 20 4 m 4.00794 input_file: in.fourmol natoms: 29 run_pos: ! |2 1 -2.6863205200662160e-01 2.4924200251053037e+00 -1.6940797171640173e-01 2 3.0314855494325726e-01 2.9555142432096928e+00 -8.4661597718762538e-01 3 -7.0471630526135653e-01 1.2320076232474173e+00 -6.3059972306932599e-01 4 -1.5777965340711875e+00 1.4826179820456016e+00 -1.2510232575394136e+00 5 -9.0838614372574067e-01 9.2479324973625643e-01 4.0580653202950134e-01 6 2.4793967906065856e-01 2.8343287430301523e-01 -1.2316652319085841e+00 7 3.4143850947000237e-01 -2.2651528366236746e-02 -2.5292473574049552e+00 8 1.1730749609547400e+00 -4.9001540353149170e-01 -6.4332649946665266e-01 9 1.3845859932368008e+00 -2.4786933347311196e-01 3.0357812296279735e-01 10 2.0524841105948015e+00 -1.4583699771496379e+00 -9.7983952239393757e-01 11 1.7850840352923341e+00 -1.9987544346588606e+00 -1.8998839983899072e+00 12 3.0095045212033247e+00 -4.8782153578035059e-01 -1.6261252340942491e+00 13 4.0351185088311556e+00 -8.8522351740509708e-01 -1.6398224375630548e+00 14 2.6123239686628956e+00 -4.1890190267120403e-01 -2.6495985815028571e+00 15 2.9701534707934725e+00 5.4105345536479910e-01 -1.2389976744608262e+00 16 2.6747027555918970e+00 -2.4124113563394012e+00 -2.3415671532678806e-02 17 2.2153595673079209e+00 -2.0898013762372751e+00 1.1963177401330007e+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 7.7370763703885981e-03 1.5916623177089917e-02 5.0460584330822480e-03 2 6.5186940562006425e-03 6.0087223948100997e-03 -2.7579528931744326e-03 3 -7.3639039999207805e-03 -1.2783111443358818e-02 -3.3210723356919430e-03 4 -5.8962208660568623e-03 -5.9658659155316252e-03 -2.6327244609218236e-03 5 -1.0929657512764205e-02 -9.6585946726249240e-03 -3.0956201839590124e-03 6 -4.0123707366837992e-02 4.7187394112882822e-02 3.6871538264127757e-02 7 9.1133487010599461e-04 -1.0132608633652495e-02 -5.1595915280728183e-02 8 7.0088514431851422e-03 -4.2477252839068919e-03 3.0986345119599783e-02 9 4.6374036922998555e-03 7.0470301756850907e-03 2.8627719728916035e-02 10 3.0611231933355295e-02 -2.7617219870000733e-02 -1.2129568539940891e-02 11 -7.2060626580151164e-03 -9.4599495517301499e-03 -1.1803018293165211e-02 12 1.5103726570079637e-03 -8.6499790408050452e-04 -2.9343732292293413e-03 13 4.0387984545004179e-03 5.5920103447542734e-03 -9.5141435774168603e-04 14 3.7449566583612186e-03 -5.7205267373051458e-03 -4.1285172459609044e-03 15 -1.6192412735192771e-03 -4.5860921043834090e-03 6.6371157403290462e-03 16 1.8683716258419525e-02 -1.3263096088946387e-02 -4.5607321000772597e-02 17 -1.2893753425925242e-02 9.7485795481257100e-03 3.7300775385778646e-02 18 -8.0065894051881104e-04 -8.6270684963651997e-04 -1.4483015146944853e-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 -2.7352134530947029e-04 7.0581593448005339e-04 22 -7.0694199260273143e-03 -4.2577148857392598e-03 2.8079115157198279e-04 23 6.0446963222438397e-03 -1.4000131442962716e-03 2.5819754631691500e-03 24 3.1926442964369685e-04 -9.9445591935644600e-04 1.5000033448111914e-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 ...
