Loading unittest/force-styles/tests/fix-timestep-rigid_molecule_tri.yaml 0 → 100644 +79 −0 Original line number Diff line number Diff line --- lammps_version: 21 Jul 2020 date_generated: Thu Aug 20 09:36:31 202 epsilon: 5e-12 prerequisites: ! | atom full fix rigid pre_commands: ! "" post_commands: ! | change_box all triclinic variable t_target delete fix test solvent rigid molecule fix_modify test virial yes input_file: in.fourmol natoms: 29 run_stress: ! |- -4.9200116134791799e+01 -2.6907707565986644e+01 -6.0080860422294684e+00 -2.5620423972101577e+01 -1.3450224059984462e+01 -1.4947288487000847e+00 global_scalar: 18.3405601674143 run_pos: ! |2 1 -2.7993683669226854e-01 2.4726588069312836e+00 -1.7200860244148508e-01 2 3.0197083955402171e-01 2.9515239068888608e+00 -8.5689735572907555e-01 3 -6.9435377880558580e-01 1.2440473127136702e+00 -6.2233801468892036e-01 4 -1.5771614164685133e+00 1.4915333140468068e+00 -1.2487126845040519e+00 5 -8.9501761359359211e-01 9.3568128743071277e-01 4.0227731871484274e-01 6 2.9412607937705992e-01 2.2719282656652950e-01 -1.2843094067857868e+00 7 3.4019871062879492e-01 -9.1277350075777974e-03 -2.4633113224304566e+00 8 1.1641187171852803e+00 -4.8375305955385350e-01 -6.7659823767368721e-01 9 1.3777459838125834e+00 -2.5366338669523003e-01 2.6877644730326367e-01 10 2.0185283555536992e+00 -1.4283966846517355e+00 -9.6733527271133113e-01 11 1.7929780509347664e+00 -1.9871047540768743e+00 -1.8840626643185674e+00 12 3.0030247876861216e+00 -4.8923319967572709e-01 -1.6188658531537250e+00 13 4.0447273787895943e+00 -9.0131998547446202e-01 -1.6384447268320841e+00 14 2.6033152817257070e+00 -4.0789761505963540e-01 -2.6554413538823063e+00 15 2.9756315249791312e+00 5.6334269722969310e-01 -1.2437650754599012e+00 16 2.6517554244980301e+00 -2.3957110424978438e+00 3.2908335999177751e-02 17 2.2309964792710639e+00 -2.1022918943319384e+00 1.1491948328949437e+00 18 2.1392027588271310e+00 3.0171068018412779e+00 -3.5144628518856349e+00 19 1.5366124997074584e+00 2.6286809834111740e+00 -4.2452547844370230e+00 20 2.7628161763455852e+00 3.6842251687634775e+00 -3.9370881219352558e+00 21 4.9036621347791245e+00 -4.0757648442838557e+00 -3.6192617654515917e+00 22 4.3655322291888483e+00 -4.2084949965552569e+00 -4.4622011117402334e+00 23 5.7380414793463084e+00 -3.5841969195032686e+00 -3.8827839830470223e+00 24 2.0701314765323913e+00 3.1499370533342308e+00 3.1565324852522920e+00 25 1.3030170721374779e+00 3.2711173927682236e+00 2.5081940917429755e+00 26 2.5776230782480036e+00 4.0127347068243875e+00 3.2182355138709280e+00 27 -1.9613581876744357e+00 -4.3556300596085160e+00 2.1101467673534788e+00 28 -2.7406520384725965e+00 -4.0207251278130975e+00 1.5828689861678509e+00 29 -1.3108232656499084e+00 -3.5992986322410765e+00 2.2680459788743512e+00 run_vel: ! |2 1 7.7867804888392077e-04 5.8970331623292821e-04 -2.2179517633030531e-04 2 2.7129529964126462e-03 4.6286427111164284e-03 3.5805549693846352e-03 3 -1.2736791029204805e-03 1.6108674226414498e-03 -3.3618185901550799e-04 4 -9.2828595122009308e-04 -1.2537885319521818e-03 -4.1204974953432108e-03 5 -1.1800848061603740e-03 7.5424401975844038e-04 6.9023177964912290e-05 6 -3.0914004879905335e-04 1.2755385764678133e-03 7.9574303350202582e-04 7 -1.1037894966874103e-04 -7.6764845099077425e-04 -7.7217630460203659e-04 8 3.9060281273221989e-04 -8.1444231918053418e-04 1.5134641148324972e-04 9 1.2475530960659720e-03 -2.6608454451432528e-03 1.1117602907112732e-03 10 4.5008983776042893e-04 4.9530197647538077e-04 -2.3336234361093645e-04 11 -3.6977669078869707e-04 -1.5289071951960539e-03 -2.9176389881837113e-03 12 1.0850834530183159e-03 -6.4965897903201833e-04 -1.2971152622619948e-03 13 4.0754559196230639e-03 3.5043502394946119e-03 -7.8324487687854666e-04 14 -1.3837220448746613e-04 -4.0656048637594394e-03 -3.9333461173944500e-03 15 -4.3301707382721859e-03 -3.1802661664634938e-03 3.2037919043360571e-03 16 -9.6715751018414326e-05 -5.0016572678960377e-04 1.4945658875149626e-03 17 6.5692180538157174e-04 3.6635779995305095e-04 8.3495414466050911e-04 18 3.6149625095704496e-04 -3.1032459262907451e-04 8.1043030117346150e-04 19 8.5103884665346059e-04 -1.4572280596788069e-03 1.0163621287634041e-03 20 -6.5204659278589056e-04 4.3989037444288725e-04 4.9909839028508367e-04 21 -1.3888125881903861e-03 -3.1978049143082461e-04 1.1455681499836603e-03 22 -1.6084223477729506e-03 -1.5355394240821054e-03 1.4772010826232355e-03 23 2.6392672378804235e-04 -3.9375414431174561e-03 -3.6991583139728127e-04 24 8.6062827067889531e-04 -9.4179873474469281e-04 5.5396395550012681e-04 25 1.5933645477487551e-03 -2.2139156625681582e-03 -5.5078029695647629e-04 26 -1.5679561743998853e-03 3.5146224354725482e-04 2.4446924193334521e-03 27 -2.6510179146429716e-04 3.6306203629019116e-04 -5.6235585400647747e-04 28 -2.3068708109787484e-04 -8.5663070212203200e-04 2.1302563179109169e-03 29 -2.5054744388303732e-03 -1.6773997805290820e-04 2.8436699761004796e-03 ... unittest/force-styles/tests/fix-timestep-rigid_nph.yaml 0 → 100644 +78 −0 Original line number Diff line number Diff line --- lammps_version: 21 Jul 2020 date_generated: Thu Aug 20 10:02:05 202 epsilon: 2.5e-13 prerequisites: ! | atom full fix rigid/nph pre_commands: ! "" post_commands: ! | variable t_target delete fix test solvent rigid/nph molecule iso 1.0 1.0 100.0 fix_modify test virial yes input_file: in.fourmol natoms: 29 run_stress: ! |2- 4.3578059170174832e+01 1.7275105168494740e+01 6.7372361278298868e+01 5.1985075051780690e+01 -2.0990677390560389e+01 -7.5321398094463152e+00 global_scalar: 29.0236364415722 run_pos: ! |2 1 -6.3472039825537774e-01 3.0113983126285238e+00 -8.8148450172184312e-02 2 6.4798884173359994e-02 3.5870486860061543e+00 -9.1146271255437306e-01 3 -1.1328967478842920e+00 1.5344674077764360e+00 -6.2949567786978733e-01 4 -2.1941320441844692e+00 1.8319737599532431e+00 -1.3824693495475060e+00 5 -1.3741175247363460e+00 1.1637763350571220e+00 6.0220861483097998e-01 6 5.5368589242019262e-02 3.1209253712249385e-01 -1.4252606627468101e+00 7 1.1075313780256746e-01 2.8008314824816694e-02 -2.8425552056440306e+00 8 1.1011987966103707e+00 -5.4254536577072088e-01 -6.9472264392662098e-01 9 1.3580030945400914e+00 -2.6595138115347083e-01 4.4172536708307497e-01 10 2.1282964643832063e+00 -1.6781145595678426e+00 -1.0442216631471748e+00 11 1.8571593172391960e+00 -2.3497452731073585e+00 -2.1462323657666937e+00 12 3.3117732698471869e+00 -5.4913311816194721e-01 -1.8274356036323782e+00 13 4.5640183918456163e+00 -1.0445083545908478e+00 -1.8509716390299458e+00 14 2.8312769330519441e+00 -4.5135848464346751e-01 -3.0735173792334480e+00 15 3.2788434490966072e+00 7.1618295543704136e-01 -1.3765217601453035e+00 16 2.8895075000233614e+00 -2.8409365554013073e+00 1.5818504152562340e-01 17 2.3837073405560201e+00 -2.4882133308171541e+00 1.5000885103551340e+00 18 2.2738793194347995e+00 3.6743407122546436e+00 -4.1408965121169743e+00 19 1.6572750518209620e+00 3.2770314238218798e+00 -4.8886441786647481e+00 20 2.9120476452842148e+00 4.3568412675017782e+00 -4.5732834167711358e+00 21 5.6058485050574518e+00 -4.8495065176199610e+00 -4.2655497599977545e+00 22 5.0552709233227606e+00 -4.9851876751499695e+00 -5.1280564953937073e+00 23 6.4593933586526457e+00 -4.3461765106386885e+00 -4.5350231455787116e+00 24 2.1823354618683499e+00 3.8552931130562804e+00 3.8953804330779338e+00 25 1.3973696115700314e+00 3.9794119229081808e+00 3.2321313265763383e+00 26 2.7018361229436447e+00 4.7379517630363708e+00 3.9583193477160581e+00 27 -2.6559803075362280e+00 -5.1969823689083769e+00 2.6552621488558881e+00 28 -3.5927802460212037e+00 -4.7943885088606857e+00 2.0214142204097989e+00 29 -1.8739632618342412e+00 -4.2877858778717988e+00 2.8450749793922530e+00 run_vel: ! |2 1 7.7867804888392077e-04 5.8970331623292821e-04 -2.2179517633030531e-04 2 2.7129529964126462e-03 4.6286427111164284e-03 3.5805549693846352e-03 3 -1.2736791029204805e-03 1.6108674226414498e-03 -3.3618185901550799e-04 4 -9.2828595122009308e-04 -1.2537885319521818e-03 -4.1204974953432108e-03 5 -1.1800848061603740e-03 7.5424401975844038e-04 6.9023177964912290e-05 6 -3.0914004879905335e-04 1.2755385764678133e-03 7.9574303350202582e-04 7 -1.1037894966874103e-04 -7.6764845099077425e-04 -7.7217630460203659e-04 8 3.9060281273221989e-04 -8.1444231918053418e-04 1.5134641148324972e-04 9 1.2475530960659720e-03 -2.6608454451432528e-03 1.1117602907112732e-03 10 4.5008983776042893e-04 4.9530197647538077e-04 -2.3336234361093645e-04 11 -3.6977669078869707e-04 -1.5289071951960539e-03 -2.9176389881837113e-03 12 1.0850834530183159e-03 -6.4965897903201833e-04 -1.2971152622619948e-03 13 4.0754559196230639e-03 3.5043502394946119e-03 -7.8324487687854666e-04 14 -1.3837220448746613e-04 -4.0656048637594394e-03 -3.9333461173944500e-03 15 -4.3301707382721859e-03 -3.1802661664634938e-03 3.2037919043360571e-03 16 -9.6715751018414326e-05 -5.0016572678960377e-04 1.4945658875149626e-03 17 6.5692180538157174e-04 3.6635779995305095e-04 8.3495414466050911e-04 18 3.0094600491857170e-04 -2.4312792028099414e-04 6.5542049134060274e-04 19 7.4731683461619846e-04 -1.2894119671259621e-03 8.4327024053358754e-04 20 -6.2333686370008492e-04 4.4115361642793068e-04 3.7135656431973134e-04 21 -1.1457423792961207e-03 -1.7337748147951398e-04 9.4510018428184666e-04 22 -1.3457150580799371e-03 -1.2816797359999673e-03 1.2470992249788205e-03 23 3.6277645396700405e-04 -3.4719859050652826e-03 -4.3796817842582582e-04 24 7.2410992459670976e-04 -7.6012809759400297e-04 4.3327155120506525e-04 25 1.3921349891892296e-03 -1.9207002802470775e-03 -5.7453335098664004e-04 26 -1.4901465945625163e-03 4.2012923513626613e-04 2.1578545406129362e-03 27 -2.6510179146429716e-04 3.6306203629019116e-04 -5.6235585400647747e-04 28 -2.3068708109787484e-04 -8.5663070212203200e-04 2.1302563179109169e-03 29 -2.5054744388303732e-03 -1.6773997805290820e-04 2.8436699761004796e-03 ... unittest/force-styles/tests/fix-timestep-rigid_nph_small.yaml 0 → 100644 +78 −0 Original line number Diff line number Diff line --- lammps_version: 21 Jul 2020 date_generated: Thu Aug 20 10:08:29 202 epsilon: 2.5e-13 prerequisites: ! | atom full fix rigid/nph/small pre_commands: ! "" post_commands: ! | variable t_target delete fix test solvent rigid/nph/small molecule aniso 1.0 1.0 100.0 fix_modify test virial yes input_file: in.fourmol natoms: 29 run_stress: ! |2- 2.7340318969496678e+01 4.7963870140135469e+00 6.8884396850629400e+01 2.9853310008504316e+01 -1.0857139901179401e+01 -5.1889756547613537e+00 global_scalar: 9.77678786322453 run_pos: ! |2 1 -5.1121862036607624e-01 2.8134872171085981e+00 -4.8993015395440764e-02 2 1.4735952488044823e-01 3.3535825972284670e+00 -9.3694001270740124e-01 3 -9.8023793775382462e-01 1.4277788160413873e+00 -6.3283768722999412e-01 4 -1.9793617512974810e+00 1.7069097152783730e+00 -1.4449221382956789e+00 5 -1.2073406578712493e+00 1.0799834439083895e+00 6.9555923026710076e-01 6 1.3848116183740711e-01 2.8090381873862391e-01 -1.4910727029129127e+00 7 1.9062418946015125e-01 1.4366032742495705e-02 -3.0196292835202954e+00 8 1.1231015082845470e+00 -5.2094745136408704e-01 -7.0318517336044728e-01 9 1.3648756844511940e+00 -2.6143726919536014e-01 5.2247754752749742e-01 10 2.0900856844466613e+00 -1.5863783165915786e+00 -1.0801209545801669e+00 11 1.8348175253566694e+00 -2.2165258198423707e+00 -2.2686429310674399e+00 12 3.2042965133156294e+00 -5.2712831182456732e-01 -1.9248196297791935e+00 13 4.3832508188729644e+00 -9.9190674157035730e-01 -1.9502033172904838e+00 14 2.7519224412447869e+00 -4.3539271970396598e-01 -3.2687227073824996e+00 15 3.1732939937025613e+00 6.6003562890635337e-01 -1.4385076445935461e+00 16 2.8067449168448011e+00 -2.6773787170020160e+00 2.1667842294155371e-01 17 2.3305479923928605e+00 -2.3464414104888620e+00 1.6639254952588054e+00 18 2.2269920241221968e+00 3.4328783208250648e+00 -4.4342132514643442e+00 19 1.6145347679280437e+00 3.0386658278250263e+00 -5.1868156516302486e+00 20 2.8608613711069921e+00 4.1100452338277211e+00 -4.8694049549850762e+00 21 5.3613621396753839e+00 -4.5653056926381028e+00 -4.5681019697332310e+00 22 4.8144754755163870e+00 -4.6999404673940806e+00 -5.4362066556515076e+00 23 6.2091840279374200e+00 -4.0659479263393665e+00 -4.8393130641406774e+00 24 2.1433208912156090e+00 3.5960988832244993e+00 4.2399236066761858e+00 25 1.3636453973791856e+00 3.7192408266937900e+00 3.5723762826039014e+00 26 2.6593036731430075e+00 4.4718649489299125e+00 4.3032623332451116e+00 27 -2.4141791756399114e+00 -4.8879035738861889e+00 2.9097838637423070e+00 28 -3.2961505257539727e+00 -4.5101758871992912e+00 2.2261768979311878e+00 29 -1.6779316575994772e+00 -4.0348635219032660e+00 3.1144975929061580e+00 run_vel: ! |2 1 7.7867804888392077e-04 5.8970331623292821e-04 -2.2179517633030531e-04 2 2.7129529964126462e-03 4.6286427111164284e-03 3.5805549693846352e-03 3 -1.2736791029204805e-03 1.6108674226414498e-03 -3.3618185901550799e-04 4 -9.2828595122009308e-04 -1.2537885319521818e-03 -4.1204974953432108e-03 5 -1.1800848061603740e-03 7.5424401975844038e-04 6.9023177964912290e-05 6 -3.0914004879905335e-04 1.2755385764678133e-03 7.9574303350202582e-04 7 -1.1037894966874103e-04 -7.6764845099077425e-04 -7.7217630460203659e-04 8 3.9060281273221989e-04 -8.1444231918053418e-04 1.5134641148324972e-04 9 1.2475530960659720e-03 -2.6608454451432528e-03 1.1117602907112732e-03 10 4.5008983776042893e-04 4.9530197647538077e-04 -2.3336234361093645e-04 11 -3.6977669078869707e-04 -1.5289071951960539e-03 -2.9176389881837113e-03 12 1.0850834530183159e-03 -6.4965897903201833e-04 -1.2971152622619948e-03 13 4.0754559196230639e-03 3.5043502394946119e-03 -7.8324487687854666e-04 14 -1.3837220448746613e-04 -4.0656048637594394e-03 -3.9333461173944500e-03 15 -4.3301707382721859e-03 -3.1802661664634938e-03 3.2037919043360571e-03 16 -9.6715751018414326e-05 -5.0016572678960377e-04 1.4945658875149626e-03 17 6.5692180538157174e-04 3.6635779995305095e-04 8.3495414466050911e-04 18 3.1638284997374886e-04 -2.6313163919391785e-04 6.1054395248654240e-04 19 7.6494647251130164e-04 -1.3190724749194743e-03 7.9947132612800302e-04 20 -6.1620104632544958e-04 4.2577138775425278e-04 3.2526261653689488e-04 21 -1.2063428871264968e-03 -2.2879409865288636e-04 8.9132836537584854e-04 22 -1.4151473871025083e-03 -1.3502255396192354e-03 1.1972773108803675e-03 23 3.1280366090588076e-04 -3.5563936895860802e-03 -4.9548546521909192e-04 24 7.5594375538132891e-04 -8.1321044009404451e-04 3.9340911288127442e-04 25 1.4373446730971094e-03 -1.9778020567293888e-03 -6.1842201907464972e-04 26 -1.4806168648241629e-03 3.7766934332214119e-04 2.1280924227254782e-03 27 -2.6510179146429716e-04 3.6306203629019116e-04 -5.6235585400647747e-04 28 -2.3068708109787484e-04 -8.5663070212203200e-04 2.1302563179109169e-03 29 -2.5054744388303732e-03 -1.6773997805290820e-04 2.8436699761004796e-03 ... unittest/force-styles/tests/fix-timestep-rigid_npt.yaml 0 → 100644 +77 −0 Original line number Diff line number Diff line --- lammps_version: 21 Jul 2020 date_generated: Thu Aug 20 09:48:20 202 epsilon: 2.5e-13 prerequisites: ! | atom full fix rigid/npt pre_commands: ! "" post_commands: ! | fix test all rigid/npt group 2 solute solvent aniso 1.0 1.0 100.0 temp 50.0 ${t_target} 1.0 fix_modify test virial yes input_file: in.fourmol natoms: 29 run_stress: ! |- -1.6326314448657713e+03 -1.4727331978534244e+03 -3.8557370515929333e+03 5.5052891601613476e+02 4.7346742977275369e+02 -6.2035591882215908e+02 global_scalar: 106.866830724743 run_pos: ! |2 1 -2.6314711410821801e-01 2.4664715027249615e+00 -1.7093568570971751e-01 2 3.1632911016085430e-01 2.9434731493855670e+00 -8.5432214735894441e-01 3 -6.7623447816539795e-01 1.2410822625702851e+00 -6.1935152269952987e-01 4 -1.5552134736900181e+00 1.4878541801000127e+00 -1.2440909745472499e+00 5 -8.7601967096356681e-01 9.3417436540695586e-01 4.0272031680403497e-01 6 3.0755837780652939e-01 2.2629147986257614e-01 -1.2791162680675363e+00 7 3.5322094628055822e-01 -1.0043890952604606e-02 -2.4548503163676925e+00 8 1.1736205127906949e+00 -4.8269091330534497e-01 -6.7273784266497216e-01 9 1.3865071239751776e+00 -2.5278331076587346e-01 2.6996653369767554e-01 10 2.0239883243188919e+00 -1.4252201368166180e+00 -9.6228264545848585e-01 11 1.7991233925762300e+00 -1.9828365722523360e+00 -1.8762366544349351e+00 12 3.0044710092991540e+00 -4.8928363303993549e-01 -1.6126944183950824e+00 13 4.0415308387389697e+00 -9.0061411582067930e-01 -1.6321139880361839e+00 14 2.6064005411337394e+00 -4.0859653026992238e-01 -2.6465043951812257e+00 15 2.9775904824776660e+00 5.6065407887794816e-01 -1.2391617757507083e+00 16 2.6542663248050005e+00 -2.3895844048758690e+00 3.5746598094905657e-02 17 2.2355490747039930e+00 -2.0962135127176689e+00 1.1489434027787402e+00 18 2.0921160979688356e+00 2.9872159674132197e+00 -3.4902339097021988e+00 19 1.4908686219050935e+00 2.6025398330890352e+00 -4.2194623779111327e+00 20 2.7154518806596677e+00 3.6506388357590405e+00 -3.9111287168646642e+00 21 4.8435638296059782e+00 -4.0881941921713345e+00 -3.5957796498843582e+00 22 4.3080557005390165e+00 -4.2177797604315348e+00 -4.4370935526129456e+00 23 5.6713237924952811e+00 -3.5912865024270464e+00 -3.8555915013200188e+00 24 2.0228224543362074e+00 3.1208125399078126e+00 3.1634860992081633e+00 25 1.2576132296064850e+00 3.2447174749282715e+00 2.5191319958263714e+00 26 2.5334951322496941e+00 3.9783477827943221e+00 3.2212409164234250e+00 27 -1.8488304998563310e+00 -4.2601261704683537e+00 2.0568476369354167e+00 28 -2.6026086128772414e+00 -3.9329047688996477e+00 1.5399898445636326e+00 29 -1.2195954744860948e+00 -3.5211468177700955e+00 2.2116264666073553e+00 run_vel: ! |2 1 1.2393084479632990e-03 7.0215195817088653e-04 -1.1910956210641626e-03 2 1.3060936199990425e-03 2.5041119719272501e-04 -1.4496302699049824e-03 3 8.7069732478185780e-04 6.1866591813723552e-04 -6.2317312592577423e-04 4 8.8100215742054977e-04 5.8380213791498826e-04 -6.5145037264871986e-04 5 8.7979303398027825e-04 1.1152950208759250e-03 -4.7231382224803808e-04 6 5.3965146863318037e-04 6.8643008418777597e-05 -2.7149223435852534e-04 7 3.7117679682175872e-04 -4.5322194777188925e-04 -1.7317402888836805e-04 8 4.0378854177636902e-04 9.9015358993729126e-05 -4.1783685861320472e-05 9 5.4970639315548295e-04 4.5048022318715903e-04 -1.6045108899934789e-04 10 1.2521448037932167e-04 -2.5472783650505810e-04 2.9052485920883609e-04 11 -1.0599027352509822e-04 -5.9051612835328310e-04 5.5226010155811516e-04 12 3.1798607399596227e-04 -7.9980833669007897e-04 -2.0274707260252713e-04 13 2.0597404142647623e-04 -1.0865778699534437e-03 -1.1731137935602721e-04 14 2.4719215573317237e-04 -1.1410575874167027e-03 -2.0209037936245712e-04 15 6.3286464043707177e-04 -6.3068988069316188e-04 -6.5527927471316393e-04 16 -4.4100406049097274e-05 8.6869240447760984e-06 6.5198761255915241e-04 17 1.3407421346951786e-04 6.0357565278281160e-04 5.6233596575944243e-04 18 7.9277804690583290e-04 -1.5618239874403777e-03 2.1367192719678641e-03 19 5.6167660797931120e-04 -1.2371794194899347e-03 2.1562222137423708e-03 20 1.1137406410129261e-03 -1.8729421751404616e-03 2.1222207985342511e-03 21 -2.8426953558134279e-03 -2.9730185469798933e-03 1.8564402246260027e-03 22 -2.9480844379788478e-03 -2.6797216173783146e-03 1.8784164631756271e-03 23 -2.5997293519666649e-03 -3.3926375081648440e-03 1.8288830284145640e-03 24 1.1689404599038080e-03 -1.6701257754522614e-03 2.1428138286392188e-03 25 1.2027302640324651e-03 -1.2630861421198962e-03 2.1808987508666854e-03 26 1.6116362268904522e-03 -1.9337182438142464e-03 2.1377249582866698e-03 27 -2.6510179146429716e-04 3.6306203629019116e-04 -5.6235585400647747e-04 28 -2.3068708109787484e-04 -8.5663070212203200e-04 2.1302563179109169e-03 29 -2.5054744388303732e-03 -1.6773997805290820e-04 2.8436699761004796e-03 ... unittest/force-styles/tests/fix-timestep-rigid_npt_small.yaml 0 → 100644 +77 −0 File added.Preview size limit exceeded, changes collapsed. 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unittest/force-styles/tests/fix-timestep-rigid_molecule_tri.yaml 0 → 100644 +79 −0 Original line number Diff line number Diff line --- lammps_version: 21 Jul 2020 date_generated: Thu Aug 20 09:36:31 202 epsilon: 5e-12 prerequisites: ! | atom full fix rigid pre_commands: ! "" post_commands: ! | change_box all triclinic variable t_target delete fix test solvent rigid molecule fix_modify test virial yes input_file: in.fourmol natoms: 29 run_stress: ! |- -4.9200116134791799e+01 -2.6907707565986644e+01 -6.0080860422294684e+00 -2.5620423972101577e+01 -1.3450224059984462e+01 -1.4947288487000847e+00 global_scalar: 18.3405601674143 run_pos: ! |2 1 -2.7993683669226854e-01 2.4726588069312836e+00 -1.7200860244148508e-01 2 3.0197083955402171e-01 2.9515239068888608e+00 -8.5689735572907555e-01 3 -6.9435377880558580e-01 1.2440473127136702e+00 -6.2233801468892036e-01 4 -1.5771614164685133e+00 1.4915333140468068e+00 -1.2487126845040519e+00 5 -8.9501761359359211e-01 9.3568128743071277e-01 4.0227731871484274e-01 6 2.9412607937705992e-01 2.2719282656652950e-01 -1.2843094067857868e+00 7 3.4019871062879492e-01 -9.1277350075777974e-03 -2.4633113224304566e+00 8 1.1641187171852803e+00 -4.8375305955385350e-01 -6.7659823767368721e-01 9 1.3777459838125834e+00 -2.5366338669523003e-01 2.6877644730326367e-01 10 2.0185283555536992e+00 -1.4283966846517355e+00 -9.6733527271133113e-01 11 1.7929780509347664e+00 -1.9871047540768743e+00 -1.8840626643185674e+00 12 3.0030247876861216e+00 -4.8923319967572709e-01 -1.6188658531537250e+00 13 4.0447273787895943e+00 -9.0131998547446202e-01 -1.6384447268320841e+00 14 2.6033152817257070e+00 -4.0789761505963540e-01 -2.6554413538823063e+00 15 2.9756315249791312e+00 5.6334269722969310e-01 -1.2437650754599012e+00 16 2.6517554244980301e+00 -2.3957110424978438e+00 3.2908335999177751e-02 17 2.2309964792710639e+00 -2.1022918943319384e+00 1.1491948328949437e+00 18 2.1392027588271310e+00 3.0171068018412779e+00 -3.5144628518856349e+00 19 1.5366124997074584e+00 2.6286809834111740e+00 -4.2452547844370230e+00 20 2.7628161763455852e+00 3.6842251687634775e+00 -3.9370881219352558e+00 21 4.9036621347791245e+00 -4.0757648442838557e+00 -3.6192617654515917e+00 22 4.3655322291888483e+00 -4.2084949965552569e+00 -4.4622011117402334e+00 23 5.7380414793463084e+00 -3.5841969195032686e+00 -3.8827839830470223e+00 24 2.0701314765323913e+00 3.1499370533342308e+00 3.1565324852522920e+00 25 1.3030170721374779e+00 3.2711173927682236e+00 2.5081940917429755e+00 26 2.5776230782480036e+00 4.0127347068243875e+00 3.2182355138709280e+00 27 -1.9613581876744357e+00 -4.3556300596085160e+00 2.1101467673534788e+00 28 -2.7406520384725965e+00 -4.0207251278130975e+00 1.5828689861678509e+00 29 -1.3108232656499084e+00 -3.5992986322410765e+00 2.2680459788743512e+00 run_vel: ! |2 1 7.7867804888392077e-04 5.8970331623292821e-04 -2.2179517633030531e-04 2 2.7129529964126462e-03 4.6286427111164284e-03 3.5805549693846352e-03 3 -1.2736791029204805e-03 1.6108674226414498e-03 -3.3618185901550799e-04 4 -9.2828595122009308e-04 -1.2537885319521818e-03 -4.1204974953432108e-03 5 -1.1800848061603740e-03 7.5424401975844038e-04 6.9023177964912290e-05 6 -3.0914004879905335e-04 1.2755385764678133e-03 7.9574303350202582e-04 7 -1.1037894966874103e-04 -7.6764845099077425e-04 -7.7217630460203659e-04 8 3.9060281273221989e-04 -8.1444231918053418e-04 1.5134641148324972e-04 9 1.2475530960659720e-03 -2.6608454451432528e-03 1.1117602907112732e-03 10 4.5008983776042893e-04 4.9530197647538077e-04 -2.3336234361093645e-04 11 -3.6977669078869707e-04 -1.5289071951960539e-03 -2.9176389881837113e-03 12 1.0850834530183159e-03 -6.4965897903201833e-04 -1.2971152622619948e-03 13 4.0754559196230639e-03 3.5043502394946119e-03 -7.8324487687854666e-04 14 -1.3837220448746613e-04 -4.0656048637594394e-03 -3.9333461173944500e-03 15 -4.3301707382721859e-03 -3.1802661664634938e-03 3.2037919043360571e-03 16 -9.6715751018414326e-05 -5.0016572678960377e-04 1.4945658875149626e-03 17 6.5692180538157174e-04 3.6635779995305095e-04 8.3495414466050911e-04 18 3.6149625095704496e-04 -3.1032459262907451e-04 8.1043030117346150e-04 19 8.5103884665346059e-04 -1.4572280596788069e-03 1.0163621287634041e-03 20 -6.5204659278589056e-04 4.3989037444288725e-04 4.9909839028508367e-04 21 -1.3888125881903861e-03 -3.1978049143082461e-04 1.1455681499836603e-03 22 -1.6084223477729506e-03 -1.5355394240821054e-03 1.4772010826232355e-03 23 2.6392672378804235e-04 -3.9375414431174561e-03 -3.6991583139728127e-04 24 8.6062827067889531e-04 -9.4179873474469281e-04 5.5396395550012681e-04 25 1.5933645477487551e-03 -2.2139156625681582e-03 -5.5078029695647629e-04 26 -1.5679561743998853e-03 3.5146224354725482e-04 2.4446924193334521e-03 27 -2.6510179146429716e-04 3.6306203629019116e-04 -5.6235585400647747e-04 28 -2.3068708109787484e-04 -8.5663070212203200e-04 2.1302563179109169e-03 29 -2.5054744388303732e-03 -1.6773997805290820e-04 2.8436699761004796e-03 ...
unittest/force-styles/tests/fix-timestep-rigid_nph.yaml 0 → 100644 +78 −0 Original line number Diff line number Diff line --- lammps_version: 21 Jul 2020 date_generated: Thu Aug 20 10:02:05 202 epsilon: 2.5e-13 prerequisites: ! | atom full fix rigid/nph pre_commands: ! "" post_commands: ! | variable t_target delete fix test solvent rigid/nph molecule iso 1.0 1.0 100.0 fix_modify test virial yes input_file: in.fourmol natoms: 29 run_stress: ! |2- 4.3578059170174832e+01 1.7275105168494740e+01 6.7372361278298868e+01 5.1985075051780690e+01 -2.0990677390560389e+01 -7.5321398094463152e+00 global_scalar: 29.0236364415722 run_pos: ! |2 1 -6.3472039825537774e-01 3.0113983126285238e+00 -8.8148450172184312e-02 2 6.4798884173359994e-02 3.5870486860061543e+00 -9.1146271255437306e-01 3 -1.1328967478842920e+00 1.5344674077764360e+00 -6.2949567786978733e-01 4 -2.1941320441844692e+00 1.8319737599532431e+00 -1.3824693495475060e+00 5 -1.3741175247363460e+00 1.1637763350571220e+00 6.0220861483097998e-01 6 5.5368589242019262e-02 3.1209253712249385e-01 -1.4252606627468101e+00 7 1.1075313780256746e-01 2.8008314824816694e-02 -2.8425552056440306e+00 8 1.1011987966103707e+00 -5.4254536577072088e-01 -6.9472264392662098e-01 9 1.3580030945400914e+00 -2.6595138115347083e-01 4.4172536708307497e-01 10 2.1282964643832063e+00 -1.6781145595678426e+00 -1.0442216631471748e+00 11 1.8571593172391960e+00 -2.3497452731073585e+00 -2.1462323657666937e+00 12 3.3117732698471869e+00 -5.4913311816194721e-01 -1.8274356036323782e+00 13 4.5640183918456163e+00 -1.0445083545908478e+00 -1.8509716390299458e+00 14 2.8312769330519441e+00 -4.5135848464346751e-01 -3.0735173792334480e+00 15 3.2788434490966072e+00 7.1618295543704136e-01 -1.3765217601453035e+00 16 2.8895075000233614e+00 -2.8409365554013073e+00 1.5818504152562340e-01 17 2.3837073405560201e+00 -2.4882133308171541e+00 1.5000885103551340e+00 18 2.2738793194347995e+00 3.6743407122546436e+00 -4.1408965121169743e+00 19 1.6572750518209620e+00 3.2770314238218798e+00 -4.8886441786647481e+00 20 2.9120476452842148e+00 4.3568412675017782e+00 -4.5732834167711358e+00 21 5.6058485050574518e+00 -4.8495065176199610e+00 -4.2655497599977545e+00 22 5.0552709233227606e+00 -4.9851876751499695e+00 -5.1280564953937073e+00 23 6.4593933586526457e+00 -4.3461765106386885e+00 -4.5350231455787116e+00 24 2.1823354618683499e+00 3.8552931130562804e+00 3.8953804330779338e+00 25 1.3973696115700314e+00 3.9794119229081808e+00 3.2321313265763383e+00 26 2.7018361229436447e+00 4.7379517630363708e+00 3.9583193477160581e+00 27 -2.6559803075362280e+00 -5.1969823689083769e+00 2.6552621488558881e+00 28 -3.5927802460212037e+00 -4.7943885088606857e+00 2.0214142204097989e+00 29 -1.8739632618342412e+00 -4.2877858778717988e+00 2.8450749793922530e+00 run_vel: ! |2 1 7.7867804888392077e-04 5.8970331623292821e-04 -2.2179517633030531e-04 2 2.7129529964126462e-03 4.6286427111164284e-03 3.5805549693846352e-03 3 -1.2736791029204805e-03 1.6108674226414498e-03 -3.3618185901550799e-04 4 -9.2828595122009308e-04 -1.2537885319521818e-03 -4.1204974953432108e-03 5 -1.1800848061603740e-03 7.5424401975844038e-04 6.9023177964912290e-05 6 -3.0914004879905335e-04 1.2755385764678133e-03 7.9574303350202582e-04 7 -1.1037894966874103e-04 -7.6764845099077425e-04 -7.7217630460203659e-04 8 3.9060281273221989e-04 -8.1444231918053418e-04 1.5134641148324972e-04 9 1.2475530960659720e-03 -2.6608454451432528e-03 1.1117602907112732e-03 10 4.5008983776042893e-04 4.9530197647538077e-04 -2.3336234361093645e-04 11 -3.6977669078869707e-04 -1.5289071951960539e-03 -2.9176389881837113e-03 12 1.0850834530183159e-03 -6.4965897903201833e-04 -1.2971152622619948e-03 13 4.0754559196230639e-03 3.5043502394946119e-03 -7.8324487687854666e-04 14 -1.3837220448746613e-04 -4.0656048637594394e-03 -3.9333461173944500e-03 15 -4.3301707382721859e-03 -3.1802661664634938e-03 3.2037919043360571e-03 16 -9.6715751018414326e-05 -5.0016572678960377e-04 1.4945658875149626e-03 17 6.5692180538157174e-04 3.6635779995305095e-04 8.3495414466050911e-04 18 3.0094600491857170e-04 -2.4312792028099414e-04 6.5542049134060274e-04 19 7.4731683461619846e-04 -1.2894119671259621e-03 8.4327024053358754e-04 20 -6.2333686370008492e-04 4.4115361642793068e-04 3.7135656431973134e-04 21 -1.1457423792961207e-03 -1.7337748147951398e-04 9.4510018428184666e-04 22 -1.3457150580799371e-03 -1.2816797359999673e-03 1.2470992249788205e-03 23 3.6277645396700405e-04 -3.4719859050652826e-03 -4.3796817842582582e-04 24 7.2410992459670976e-04 -7.6012809759400297e-04 4.3327155120506525e-04 25 1.3921349891892296e-03 -1.9207002802470775e-03 -5.7453335098664004e-04 26 -1.4901465945625163e-03 4.2012923513626613e-04 2.1578545406129362e-03 27 -2.6510179146429716e-04 3.6306203629019116e-04 -5.6235585400647747e-04 28 -2.3068708109787484e-04 -8.5663070212203200e-04 2.1302563179109169e-03 29 -2.5054744388303732e-03 -1.6773997805290820e-04 2.8436699761004796e-03 ...
unittest/force-styles/tests/fix-timestep-rigid_nph_small.yaml 0 → 100644 +78 −0 Original line number Diff line number Diff line --- lammps_version: 21 Jul 2020 date_generated: Thu Aug 20 10:08:29 202 epsilon: 2.5e-13 prerequisites: ! | atom full fix rigid/nph/small pre_commands: ! "" post_commands: ! | variable t_target delete fix test solvent rigid/nph/small molecule aniso 1.0 1.0 100.0 fix_modify test virial yes input_file: in.fourmol natoms: 29 run_stress: ! |2- 2.7340318969496678e+01 4.7963870140135469e+00 6.8884396850629400e+01 2.9853310008504316e+01 -1.0857139901179401e+01 -5.1889756547613537e+00 global_scalar: 9.77678786322453 run_pos: ! |2 1 -5.1121862036607624e-01 2.8134872171085981e+00 -4.8993015395440764e-02 2 1.4735952488044823e-01 3.3535825972284670e+00 -9.3694001270740124e-01 3 -9.8023793775382462e-01 1.4277788160413873e+00 -6.3283768722999412e-01 4 -1.9793617512974810e+00 1.7069097152783730e+00 -1.4449221382956789e+00 5 -1.2073406578712493e+00 1.0799834439083895e+00 6.9555923026710076e-01 6 1.3848116183740711e-01 2.8090381873862391e-01 -1.4910727029129127e+00 7 1.9062418946015125e-01 1.4366032742495705e-02 -3.0196292835202954e+00 8 1.1231015082845470e+00 -5.2094745136408704e-01 -7.0318517336044728e-01 9 1.3648756844511940e+00 -2.6143726919536014e-01 5.2247754752749742e-01 10 2.0900856844466613e+00 -1.5863783165915786e+00 -1.0801209545801669e+00 11 1.8348175253566694e+00 -2.2165258198423707e+00 -2.2686429310674399e+00 12 3.2042965133156294e+00 -5.2712831182456732e-01 -1.9248196297791935e+00 13 4.3832508188729644e+00 -9.9190674157035730e-01 -1.9502033172904838e+00 14 2.7519224412447869e+00 -4.3539271970396598e-01 -3.2687227073824996e+00 15 3.1732939937025613e+00 6.6003562890635337e-01 -1.4385076445935461e+00 16 2.8067449168448011e+00 -2.6773787170020160e+00 2.1667842294155371e-01 17 2.3305479923928605e+00 -2.3464414104888620e+00 1.6639254952588054e+00 18 2.2269920241221968e+00 3.4328783208250648e+00 -4.4342132514643442e+00 19 1.6145347679280437e+00 3.0386658278250263e+00 -5.1868156516302486e+00 20 2.8608613711069921e+00 4.1100452338277211e+00 -4.8694049549850762e+00 21 5.3613621396753839e+00 -4.5653056926381028e+00 -4.5681019697332310e+00 22 4.8144754755163870e+00 -4.6999404673940806e+00 -5.4362066556515076e+00 23 6.2091840279374200e+00 -4.0659479263393665e+00 -4.8393130641406774e+00 24 2.1433208912156090e+00 3.5960988832244993e+00 4.2399236066761858e+00 25 1.3636453973791856e+00 3.7192408266937900e+00 3.5723762826039014e+00 26 2.6593036731430075e+00 4.4718649489299125e+00 4.3032623332451116e+00 27 -2.4141791756399114e+00 -4.8879035738861889e+00 2.9097838637423070e+00 28 -3.2961505257539727e+00 -4.5101758871992912e+00 2.2261768979311878e+00 29 -1.6779316575994772e+00 -4.0348635219032660e+00 3.1144975929061580e+00 run_vel: ! |2 1 7.7867804888392077e-04 5.8970331623292821e-04 -2.2179517633030531e-04 2 2.7129529964126462e-03 4.6286427111164284e-03 3.5805549693846352e-03 3 -1.2736791029204805e-03 1.6108674226414498e-03 -3.3618185901550799e-04 4 -9.2828595122009308e-04 -1.2537885319521818e-03 -4.1204974953432108e-03 5 -1.1800848061603740e-03 7.5424401975844038e-04 6.9023177964912290e-05 6 -3.0914004879905335e-04 1.2755385764678133e-03 7.9574303350202582e-04 7 -1.1037894966874103e-04 -7.6764845099077425e-04 -7.7217630460203659e-04 8 3.9060281273221989e-04 -8.1444231918053418e-04 1.5134641148324972e-04 9 1.2475530960659720e-03 -2.6608454451432528e-03 1.1117602907112732e-03 10 4.5008983776042893e-04 4.9530197647538077e-04 -2.3336234361093645e-04 11 -3.6977669078869707e-04 -1.5289071951960539e-03 -2.9176389881837113e-03 12 1.0850834530183159e-03 -6.4965897903201833e-04 -1.2971152622619948e-03 13 4.0754559196230639e-03 3.5043502394946119e-03 -7.8324487687854666e-04 14 -1.3837220448746613e-04 -4.0656048637594394e-03 -3.9333461173944500e-03 15 -4.3301707382721859e-03 -3.1802661664634938e-03 3.2037919043360571e-03 16 -9.6715751018414326e-05 -5.0016572678960377e-04 1.4945658875149626e-03 17 6.5692180538157174e-04 3.6635779995305095e-04 8.3495414466050911e-04 18 3.1638284997374886e-04 -2.6313163919391785e-04 6.1054395248654240e-04 19 7.6494647251130164e-04 -1.3190724749194743e-03 7.9947132612800302e-04 20 -6.1620104632544958e-04 4.2577138775425278e-04 3.2526261653689488e-04 21 -1.2063428871264968e-03 -2.2879409865288636e-04 8.9132836537584854e-04 22 -1.4151473871025083e-03 -1.3502255396192354e-03 1.1972773108803675e-03 23 3.1280366090588076e-04 -3.5563936895860802e-03 -4.9548546521909192e-04 24 7.5594375538132891e-04 -8.1321044009404451e-04 3.9340911288127442e-04 25 1.4373446730971094e-03 -1.9778020567293888e-03 -6.1842201907464972e-04 26 -1.4806168648241629e-03 3.7766934332214119e-04 2.1280924227254782e-03 27 -2.6510179146429716e-04 3.6306203629019116e-04 -5.6235585400647747e-04 28 -2.3068708109787484e-04 -8.5663070212203200e-04 2.1302563179109169e-03 29 -2.5054744388303732e-03 -1.6773997805290820e-04 2.8436699761004796e-03 ...
unittest/force-styles/tests/fix-timestep-rigid_npt.yaml 0 → 100644 +77 −0 Original line number Diff line number Diff line --- lammps_version: 21 Jul 2020 date_generated: Thu Aug 20 09:48:20 202 epsilon: 2.5e-13 prerequisites: ! | atom full fix rigid/npt pre_commands: ! "" post_commands: ! | fix test all rigid/npt group 2 solute solvent aniso 1.0 1.0 100.0 temp 50.0 ${t_target} 1.0 fix_modify test virial yes input_file: in.fourmol natoms: 29 run_stress: ! |- -1.6326314448657713e+03 -1.4727331978534244e+03 -3.8557370515929333e+03 5.5052891601613476e+02 4.7346742977275369e+02 -6.2035591882215908e+02 global_scalar: 106.866830724743 run_pos: ! |2 1 -2.6314711410821801e-01 2.4664715027249615e+00 -1.7093568570971751e-01 2 3.1632911016085430e-01 2.9434731493855670e+00 -8.5432214735894441e-01 3 -6.7623447816539795e-01 1.2410822625702851e+00 -6.1935152269952987e-01 4 -1.5552134736900181e+00 1.4878541801000127e+00 -1.2440909745472499e+00 5 -8.7601967096356681e-01 9.3417436540695586e-01 4.0272031680403497e-01 6 3.0755837780652939e-01 2.2629147986257614e-01 -1.2791162680675363e+00 7 3.5322094628055822e-01 -1.0043890952604606e-02 -2.4548503163676925e+00 8 1.1736205127906949e+00 -4.8269091330534497e-01 -6.7273784266497216e-01 9 1.3865071239751776e+00 -2.5278331076587346e-01 2.6996653369767554e-01 10 2.0239883243188919e+00 -1.4252201368166180e+00 -9.6228264545848585e-01 11 1.7991233925762300e+00 -1.9828365722523360e+00 -1.8762366544349351e+00 12 3.0044710092991540e+00 -4.8928363303993549e-01 -1.6126944183950824e+00 13 4.0415308387389697e+00 -9.0061411582067930e-01 -1.6321139880361839e+00 14 2.6064005411337394e+00 -4.0859653026992238e-01 -2.6465043951812257e+00 15 2.9775904824776660e+00 5.6065407887794816e-01 -1.2391617757507083e+00 16 2.6542663248050005e+00 -2.3895844048758690e+00 3.5746598094905657e-02 17 2.2355490747039930e+00 -2.0962135127176689e+00 1.1489434027787402e+00 18 2.0921160979688356e+00 2.9872159674132197e+00 -3.4902339097021988e+00 19 1.4908686219050935e+00 2.6025398330890352e+00 -4.2194623779111327e+00 20 2.7154518806596677e+00 3.6506388357590405e+00 -3.9111287168646642e+00 21 4.8435638296059782e+00 -4.0881941921713345e+00 -3.5957796498843582e+00 22 4.3080557005390165e+00 -4.2177797604315348e+00 -4.4370935526129456e+00 23 5.6713237924952811e+00 -3.5912865024270464e+00 -3.8555915013200188e+00 24 2.0228224543362074e+00 3.1208125399078126e+00 3.1634860992081633e+00 25 1.2576132296064850e+00 3.2447174749282715e+00 2.5191319958263714e+00 26 2.5334951322496941e+00 3.9783477827943221e+00 3.2212409164234250e+00 27 -1.8488304998563310e+00 -4.2601261704683537e+00 2.0568476369354167e+00 28 -2.6026086128772414e+00 -3.9329047688996477e+00 1.5399898445636326e+00 29 -1.2195954744860948e+00 -3.5211468177700955e+00 2.2116264666073553e+00 run_vel: ! |2 1 1.2393084479632990e-03 7.0215195817088653e-04 -1.1910956210641626e-03 2 1.3060936199990425e-03 2.5041119719272501e-04 -1.4496302699049824e-03 3 8.7069732478185780e-04 6.1866591813723552e-04 -6.2317312592577423e-04 4 8.8100215742054977e-04 5.8380213791498826e-04 -6.5145037264871986e-04 5 8.7979303398027825e-04 1.1152950208759250e-03 -4.7231382224803808e-04 6 5.3965146863318037e-04 6.8643008418777597e-05 -2.7149223435852534e-04 7 3.7117679682175872e-04 -4.5322194777188925e-04 -1.7317402888836805e-04 8 4.0378854177636902e-04 9.9015358993729126e-05 -4.1783685861320472e-05 9 5.4970639315548295e-04 4.5048022318715903e-04 -1.6045108899934789e-04 10 1.2521448037932167e-04 -2.5472783650505810e-04 2.9052485920883609e-04 11 -1.0599027352509822e-04 -5.9051612835328310e-04 5.5226010155811516e-04 12 3.1798607399596227e-04 -7.9980833669007897e-04 -2.0274707260252713e-04 13 2.0597404142647623e-04 -1.0865778699534437e-03 -1.1731137935602721e-04 14 2.4719215573317237e-04 -1.1410575874167027e-03 -2.0209037936245712e-04 15 6.3286464043707177e-04 -6.3068988069316188e-04 -6.5527927471316393e-04 16 -4.4100406049097274e-05 8.6869240447760984e-06 6.5198761255915241e-04 17 1.3407421346951786e-04 6.0357565278281160e-04 5.6233596575944243e-04 18 7.9277804690583290e-04 -1.5618239874403777e-03 2.1367192719678641e-03 19 5.6167660797931120e-04 -1.2371794194899347e-03 2.1562222137423708e-03 20 1.1137406410129261e-03 -1.8729421751404616e-03 2.1222207985342511e-03 21 -2.8426953558134279e-03 -2.9730185469798933e-03 1.8564402246260027e-03 22 -2.9480844379788478e-03 -2.6797216173783146e-03 1.8784164631756271e-03 23 -2.5997293519666649e-03 -3.3926375081648440e-03 1.8288830284145640e-03 24 1.1689404599038080e-03 -1.6701257754522614e-03 2.1428138286392188e-03 25 1.2027302640324651e-03 -1.2630861421198962e-03 2.1808987508666854e-03 26 1.6116362268904522e-03 -1.9337182438142464e-03 2.1377249582866698e-03 27 -2.6510179146429716e-04 3.6306203629019116e-04 -5.6235585400647747e-04 28 -2.3068708109787484e-04 -8.5663070212203200e-04 2.1302563179109169e-03 29 -2.5054744388303732e-03 -1.6773997805290820e-04 2.8436699761004796e-03 ...
unittest/force-styles/tests/fix-timestep-rigid_npt_small.yaml 0 → 100644 +77 −0 File added.Preview size limit exceeded, changes collapsed. Show changes
