Loading unittest/force-styles/tests/fix-timestep-wall-harmonic_const.yaml 0 → 100644 +78 −0 Original line number Diff line number Diff line --- lammps_version: 21 Jul 2020 date_generated: Sun Aug 9 07:21:00 202 epsilon: 1e-14 prerequisites: ! | atom full fix wall/harmonic pre_commands: ! | boundary p f p post_commands: ! | fix move all nve fix test solute wall/harmonic ylo EDGE 100.0 0.0 5.0 yhi EDGE 100.0 0.0 5.0 input_file: in.fourmol natoms: 29 global_scalar: 42.6997744353244 global_vector: ! |- 2 0.0 161.92409617466126 run_pos: ! |2 1 -2.7051715090682593e-01 2.4891718422041942e+00 -1.6687343912524535e-01 2 3.1037661579862175e-01 2.9347166386691113e+00 -8.5496435221221156e-01 3 -7.0402515865264603e-01 1.2304739304383521e+00 -6.2777422080240730e-01 4 -1.5818156002522876e+00 1.4837443919066966e+00 -1.2538703954644463e+00 5 -9.0719963033698159e-01 9.2651871779341399e-01 3.9954137559444142e-01 6 2.4831695467823400e-01 2.8312974957866005e-01 -1.2314232372542311e+00 7 3.4143527599853957e-01 -2.2646552136496162e-02 -2.5292291409504188e+00 8 1.1743552256787158e+00 -4.8863229191571117e-01 -6.3783432834416876e-01 9 1.3800524227031346e+00 -2.5274721005121037e-01 2.8353985882456578e-01 10 2.0510765220197009e+00 -1.4604063740411815e+00 -9.8323745080488900e-01 11 1.7878031944407509e+00 -1.9921863272886073e+00 -1.8890602447598965e+00 12 3.0063007038317027e+00 -4.9013350489718083e-01 -1.6231898106978369e+00 13 4.0515402959160571e+00 -8.9202011606485654e-01 -1.6400005529914481e+00 14 2.6066963345462244e+00 -4.1789253964874301e-01 -2.6634003608727506e+00 15 2.9695287185264685e+00 5.5422613167055734e-01 -1.2342022021669503e+00 16 2.6747029695037297e+00 -2.4124119054292041e+00 -2.3435746152831474e-02 17 2.2153577785010934e+00 -2.0897985186506944e+00 1.1963150794337314e+00 18 2.1369701704267587e+00 3.0158507413153752e+00 -3.5179348337454122e+00 19 1.5355837136075348e+00 2.6255292355297897e+00 -4.2353987779858038e+00 20 2.7727573003201997e+00 3.6923910440705336e+00 -3.9330842459619779e+00 21 4.9040128073837339e+00 -4.0752348170758461e+00 -3.6210314709795299e+00 22 4.3582355554510048e+00 -4.2126119427061379e+00 -4.4612844196307497e+00 23 5.7439382849366911e+00 -3.5821957939240279e+00 -3.8766361295959513e+00 24 2.0689243582618388e+00 3.1513346906720905e+00 3.1550389755134005e+00 25 1.3045351331892774e+00 3.2665125705550957e+00 2.5111855258151388e+00 26 2.5809237402747862e+00 4.0117602605470681e+00 3.2212060529139430e+00 27 -1.9611343130344261e+00 -4.3563411931314180e+00 2.1098293115505782e+00 28 -2.7473562684511403e+00 -4.0200819932374339e+00 1.5830052163432258e+00 29 -1.3126000191357743e+00 -3.5962518039473323e+00 2.2746342468733483e+00 run_vel: ! |2 1 8.0432349631399738e-03 1.4401841389211066e-02 4.9594370365889035e-03 2 6.1330361195047721e-03 -2.0880295268721646e-02 -2.0467529305087974e-03 3 -8.3074380171099336e-03 -1.3074180712034022e-02 -4.0925567431707964e-03 4 -3.7694367867060308e-03 -6.5650784618522641e-03 -1.1170951231990066e-03 5 -1.1026343955717482e-02 -9.8958287307442903e-03 -2.8423479505575383e-03 6 -3.9677127674597606e-02 4.6816039080495052e-02 3.7148638820894170e-02 7 9.1033730239907995e-04 -1.0128528243740664e-02 -5.1568250829251872e-02 8 7.9064772413549398e-03 -3.3507427942055237e-03 3.4557101116794005e-02 9 1.5644169779778431e-03 3.7365552198096001e-03 1.5047408727814703e-02 10 2.9201446825927659e-02 -2.9249578944835358e-02 -1.5018077412006621e-02 11 -4.7835961594766378e-03 -3.7481385002840358e-03 -2.3464104088049835e-03 12 2.2696449755579802e-03 -3.4774139663753471e-04 -3.0640769495163694e-03 13 2.7531740375147762e-03 5.8171061651960156e-03 -7.9467453772152246e-04 14 3.5246182201851949e-03 -5.7939995452846345e-03 -3.9478431035191433e-03 15 -1.8547944555517618e-03 -5.8554729566882438e-03 6.2938485388423782e-03 16 1.8681499934669346e-02 -1.3262466149576241e-02 -4.5638651461858082e-02 17 -1.2896270037715951e-02 9.7527666092669871e-03 3.7296535331498307e-02 18 -8.0065791408039360e-04 -8.6270482947906340e-04 -1.4483041230016333e-03 19 1.2452390812060273e-03 -2.5061097279531165e-03 7.2998631045687349e-03 20 3.5930057934746205e-03 3.6938851526077707e-03 3.2322732077980764e-03 21 -1.4689219756964986e-03 -2.7352107824531023e-04 7.0581625180910238e-04 22 -7.0694199165145270e-03 -4.2577148692717476e-03 2.8079117911324980e-04 23 6.0446963236685126e-03 -1.4000131545098867e-03 2.5819754799379689e-03 24 3.1926371811980247e-04 -9.9445676110986795e-04 1.5000003249577247e-04 25 1.3789762510432095e-04 -4.4335895501596183e-03 -8.1808122106665057e-04 26 2.0485904106950122e-03 2.7813358601316666e-03 4.3245727251785618e-03 27 4.5604120562021776e-04 -1.0305522931718021e-03 2.1188058006115626e-04 28 -6.2544520854975879e-03 1.4127711193315995e-03 -1.8429821890767147e-03 29 6.4110631581209361e-04 3.1273432740202512e-03 3.7253671096581808e-03 ... Loading
unittest/force-styles/tests/fix-timestep-wall-harmonic_const.yaml 0 → 100644 +78 −0 Original line number Diff line number Diff line --- lammps_version: 21 Jul 2020 date_generated: Sun Aug 9 07:21:00 202 epsilon: 1e-14 prerequisites: ! | atom full fix wall/harmonic pre_commands: ! | boundary p f p post_commands: ! | fix move all nve fix test solute wall/harmonic ylo EDGE 100.0 0.0 5.0 yhi EDGE 100.0 0.0 5.0 input_file: in.fourmol natoms: 29 global_scalar: 42.6997744353244 global_vector: ! |- 2 0.0 161.92409617466126 run_pos: ! |2 1 -2.7051715090682593e-01 2.4891718422041942e+00 -1.6687343912524535e-01 2 3.1037661579862175e-01 2.9347166386691113e+00 -8.5496435221221156e-01 3 -7.0402515865264603e-01 1.2304739304383521e+00 -6.2777422080240730e-01 4 -1.5818156002522876e+00 1.4837443919066966e+00 -1.2538703954644463e+00 5 -9.0719963033698159e-01 9.2651871779341399e-01 3.9954137559444142e-01 6 2.4831695467823400e-01 2.8312974957866005e-01 -1.2314232372542311e+00 7 3.4143527599853957e-01 -2.2646552136496162e-02 -2.5292291409504188e+00 8 1.1743552256787158e+00 -4.8863229191571117e-01 -6.3783432834416876e-01 9 1.3800524227031346e+00 -2.5274721005121037e-01 2.8353985882456578e-01 10 2.0510765220197009e+00 -1.4604063740411815e+00 -9.8323745080488900e-01 11 1.7878031944407509e+00 -1.9921863272886073e+00 -1.8890602447598965e+00 12 3.0063007038317027e+00 -4.9013350489718083e-01 -1.6231898106978369e+00 13 4.0515402959160571e+00 -8.9202011606485654e-01 -1.6400005529914481e+00 14 2.6066963345462244e+00 -4.1789253964874301e-01 -2.6634003608727506e+00 15 2.9695287185264685e+00 5.5422613167055734e-01 -1.2342022021669503e+00 16 2.6747029695037297e+00 -2.4124119054292041e+00 -2.3435746152831474e-02 17 2.2153577785010934e+00 -2.0897985186506944e+00 1.1963150794337314e+00 18 2.1369701704267587e+00 3.0158507413153752e+00 -3.5179348337454122e+00 19 1.5355837136075348e+00 2.6255292355297897e+00 -4.2353987779858038e+00 20 2.7727573003201997e+00 3.6923910440705336e+00 -3.9330842459619779e+00 21 4.9040128073837339e+00 -4.0752348170758461e+00 -3.6210314709795299e+00 22 4.3582355554510048e+00 -4.2126119427061379e+00 -4.4612844196307497e+00 23 5.7439382849366911e+00 -3.5821957939240279e+00 -3.8766361295959513e+00 24 2.0689243582618388e+00 3.1513346906720905e+00 3.1550389755134005e+00 25 1.3045351331892774e+00 3.2665125705550957e+00 2.5111855258151388e+00 26 2.5809237402747862e+00 4.0117602605470681e+00 3.2212060529139430e+00 27 -1.9611343130344261e+00 -4.3563411931314180e+00 2.1098293115505782e+00 28 -2.7473562684511403e+00 -4.0200819932374339e+00 1.5830052163432258e+00 29 -1.3126000191357743e+00 -3.5962518039473323e+00 2.2746342468733483e+00 run_vel: ! |2 1 8.0432349631399738e-03 1.4401841389211066e-02 4.9594370365889035e-03 2 6.1330361195047721e-03 -2.0880295268721646e-02 -2.0467529305087974e-03 3 -8.3074380171099336e-03 -1.3074180712034022e-02 -4.0925567431707964e-03 4 -3.7694367867060308e-03 -6.5650784618522641e-03 -1.1170951231990066e-03 5 -1.1026343955717482e-02 -9.8958287307442903e-03 -2.8423479505575383e-03 6 -3.9677127674597606e-02 4.6816039080495052e-02 3.7148638820894170e-02 7 9.1033730239907995e-04 -1.0128528243740664e-02 -5.1568250829251872e-02 8 7.9064772413549398e-03 -3.3507427942055237e-03 3.4557101116794005e-02 9 1.5644169779778431e-03 3.7365552198096001e-03 1.5047408727814703e-02 10 2.9201446825927659e-02 -2.9249578944835358e-02 -1.5018077412006621e-02 11 -4.7835961594766378e-03 -3.7481385002840358e-03 -2.3464104088049835e-03 12 2.2696449755579802e-03 -3.4774139663753471e-04 -3.0640769495163694e-03 13 2.7531740375147762e-03 5.8171061651960156e-03 -7.9467453772152246e-04 14 3.5246182201851949e-03 -5.7939995452846345e-03 -3.9478431035191433e-03 15 -1.8547944555517618e-03 -5.8554729566882438e-03 6.2938485388423782e-03 16 1.8681499934669346e-02 -1.3262466149576241e-02 -4.5638651461858082e-02 17 -1.2896270037715951e-02 9.7527666092669871e-03 3.7296535331498307e-02 18 -8.0065791408039360e-04 -8.6270482947906340e-04 -1.4483041230016333e-03 19 1.2452390812060273e-03 -2.5061097279531165e-03 7.2998631045687349e-03 20 3.5930057934746205e-03 3.6938851526077707e-03 3.2322732077980764e-03 21 -1.4689219756964986e-03 -2.7352107824531023e-04 7.0581625180910238e-04 22 -7.0694199165145270e-03 -4.2577148692717476e-03 2.8079117911324980e-04 23 6.0446963236685126e-03 -1.4000131545098867e-03 2.5819754799379689e-03 24 3.1926371811980247e-04 -9.9445676110986795e-04 1.5000003249577247e-04 25 1.3789762510432095e-04 -4.4335895501596183e-03 -8.1808122106665057e-04 26 2.0485904106950122e-03 2.7813358601316666e-03 4.3245727251785618e-03 27 4.5604120562021776e-04 -1.0305522931718021e-03 2.1188058006115626e-04 28 -6.2544520854975879e-03 1.4127711193315995e-03 -1.8429821890767147e-03 29 6.4110631581209361e-04 3.1273432740202512e-03 3.7253671096581808e-03 ...
