Loading unittest/force-styles/tests/fix-timestep-restrain.yaml 0 → 100644 +77 −0 Original line number Diff line number Diff line --- lammps_version: 21 Aug 2020 date_generated: Sun Aug 23 15:29:32 202 epsilon: 2e-13 prerequisites: ! | atom full fix restrain pre_commands: ! "" post_commands: ! | fix move all nve fix test solute restrain bond 2 4 100 150 2.4 2.4 angle 17 16 9 50.0 50.0 90.0 dihedral 3 8 16 17 50.0 40.0 -20.0 mult 2 lbound 11 14 100 100 2.0 2.5 input_file: in.fourmol natoms: 29 global_scalar: 114.558406487374 global_vector: ! |- 3 0.15090319643872077 29.7021302625337 0.0 run_pos: ! |2 1 -2.7049081044736850e-01 2.4911173559795530e+00 -1.6698991821614786e-01 2 3.0937052624736794e-01 2.9607167765013171e+00 -8.5481885843536709e-01 3 -7.0586490472806618e-01 1.2286167123595255e+00 -6.2924142051419196e-01 4 -1.5811834363453343e+00 1.4842649682955054e+00 -1.2537517111646233e+00 5 -9.0721690551325418e-01 9.2651197745593050e-01 3.9953255605981502e-01 6 2.4838229431747039e-01 2.8303057043758451e-01 -1.2313744818138601e+00 7 3.4143695393390550e-01 -2.2648741749760060e-02 -2.5292260955837667e+00 8 1.1774768628386270e+00 -4.8524847806439514e-01 -6.3547468732900292e-01 9 1.3806073109814854e+00 -2.5191011991210954e-01 2.7996609563115732e-01 10 2.0509968448374525e+00 -1.4603683408356563e+00 -9.8323340296059314e-01 11 1.7838242144182084e+00 -1.9998672980370473e+00 -1.8852685750811398e+00 12 3.0063033844502596e+00 -4.9012428255264279e-01 -1.6232138466837789e+00 13 4.0515409395714803e+00 -8.9201881065215705e-01 -1.6399931072412970e+00 14 2.6106744343943200e+00 -4.1020421153976083e-01 -2.6671434041079660e+00 15 2.9695365973545087e+00 5.5421802857742708e-01 -1.2341793744905172e+00 16 2.6700628583332207e+00 -2.4136368600071605e+00 -2.4822491462303725e-02 17 2.2174304390746231e+00 -2.0904703233419450e+00 1.1972806208299713e+00 18 2.1369701704516086e+00 3.0158507413083284e+00 -3.5179348336680034e+00 19 1.5355837136134474e+00 2.6255292355326860e+00 -4.2353987779824376e+00 20 2.7727573005681516e+00 3.6923910449572799e+00 -3.9330842459106683e+00 21 4.9040128073322800e+00 -4.0752348173336017e+00 -3.6210314710352338e+00 22 4.3582355554440575e+00 -4.2126119427302049e+00 -4.4612844196333263e+00 23 5.7439382849324625e+00 -3.5821957939286562e+00 -3.8766361295967950e+00 24 2.0689243582707126e+00 3.1513346906714435e+00 3.1550389754473493e+00 25 1.3045351331633377e+00 3.2665125705791436e+00 2.5111855257516713e+00 26 2.5809237402714413e+00 4.0117602605457314e+00 3.2212060529079349e+00 27 -1.9611343130610950e+00 -4.3563411931811791e+00 2.1098293115790763e+00 28 -2.7473562684518900e+00 -4.0200819932394678e+00 1.5830052163448296e+00 29 -1.3126000191312155e+00 -3.5962518039512497e+00 2.2746342468749279e+00 run_vel: ! |2 1 8.1022100178321614e-03 1.6328281959885026e-02 4.7314374413107135e-03 2 4.5940682030656153e-03 4.5179487515869879e-03 -1.6492594876204641e-03 3 -1.0161733102094436e-02 -1.4885269465719279e-02 -5.7039539110871965e-03 4 -2.9901007762410878e-03 -5.8980329887710573e-03 -9.8331520465552193e-04 5 -1.1061568499201441e-02 -9.9086761770475866e-03 -2.8614934490067238e-03 6 -3.9565523265972971e-02 4.6643044826882023e-02 3.7231494152594087e-02 7 9.1355628194479644e-04 -1.0132838137040103e-02 -5.1562272233471963e-02 8 1.1189041509141819e-02 2.5814492073717143e-04 3.7070457285878981e-02 9 2.2009572911783439e-03 4.7021819574224214e-03 1.1881801075700039e-02 10 2.9048157037522303e-02 -2.9179902077483610e-02 -1.5011547220722683e-02 11 -1.0220934050981722e-02 -1.4181485625590975e-02 2.8408980086852727e-03 12 2.2745816514919519e-03 -3.2425287073352247e-04 -3.1217236187068317e-03 13 2.7546696470429769e-03 5.8201711310770085e-03 -7.7669587326760676e-04 14 8.9625817039363492e-03 4.6540637267909590e-03 -9.0167435844691127e-03 15 -1.8357901021329049e-03 -5.8749842521648755e-03 6.3484355960452691e-03 16 1.3892112812942791e-02 -1.4698281213197547e-02 -4.7202487444587202e-02 17 -1.0775499116201853e-02 9.1311247375589679e-03 3.8266520862089155e-02 18 -8.0065786570119820e-04 -8.6270484590307529e-04 -1.4483039596991482e-03 19 1.2452390942963225e-03 -2.5061097232459439e-03 7.2998631133481661e-03 20 3.5930060234228762e-03 3.6938860225129936e-03 3.2322732747491053e-03 21 -1.4689220123599992e-03 -2.7352137958004327e-04 7.0581614585149164e-04 22 -7.0694199258456263e-03 -4.2577148958047985e-03 2.8079117150769023e-04 23 6.0446963153580249e-03 -1.4000131639527451e-03 2.5819754778255285e-03 24 3.1926373851903702e-04 -9.9445676589627100e-04 1.4999989504315482e-04 25 1.3789757621990772e-04 -4.4335894995587806e-03 -8.1808134678553054e-04 26 2.0485904040079606e-03 2.7813358574358283e-03 4.3245727129295258e-03 27 4.5604114832609600e-04 -1.0305523974737125e-03 2.1188063937668003e-04 28 -6.2544520873339133e-03 1.4127711141935970e-03 -1.8429821854305474e-03 29 6.4110632411710838e-04 3.1273432646939294e-03 3.7253671132179739e-03 ... Loading
unittest/force-styles/tests/fix-timestep-restrain.yaml 0 → 100644 +77 −0 Original line number Diff line number Diff line --- lammps_version: 21 Aug 2020 date_generated: Sun Aug 23 15:29:32 202 epsilon: 2e-13 prerequisites: ! | atom full fix restrain pre_commands: ! "" post_commands: ! | fix move all nve fix test solute restrain bond 2 4 100 150 2.4 2.4 angle 17 16 9 50.0 50.0 90.0 dihedral 3 8 16 17 50.0 40.0 -20.0 mult 2 lbound 11 14 100 100 2.0 2.5 input_file: in.fourmol natoms: 29 global_scalar: 114.558406487374 global_vector: ! |- 3 0.15090319643872077 29.7021302625337 0.0 run_pos: ! |2 1 -2.7049081044736850e-01 2.4911173559795530e+00 -1.6698991821614786e-01 2 3.0937052624736794e-01 2.9607167765013171e+00 -8.5481885843536709e-01 3 -7.0586490472806618e-01 1.2286167123595255e+00 -6.2924142051419196e-01 4 -1.5811834363453343e+00 1.4842649682955054e+00 -1.2537517111646233e+00 5 -9.0721690551325418e-01 9.2651197745593050e-01 3.9953255605981502e-01 6 2.4838229431747039e-01 2.8303057043758451e-01 -1.2313744818138601e+00 7 3.4143695393390550e-01 -2.2648741749760060e-02 -2.5292260955837667e+00 8 1.1774768628386270e+00 -4.8524847806439514e-01 -6.3547468732900292e-01 9 1.3806073109814854e+00 -2.5191011991210954e-01 2.7996609563115732e-01 10 2.0509968448374525e+00 -1.4603683408356563e+00 -9.8323340296059314e-01 11 1.7838242144182084e+00 -1.9998672980370473e+00 -1.8852685750811398e+00 12 3.0063033844502596e+00 -4.9012428255264279e-01 -1.6232138466837789e+00 13 4.0515409395714803e+00 -8.9201881065215705e-01 -1.6399931072412970e+00 14 2.6106744343943200e+00 -4.1020421153976083e-01 -2.6671434041079660e+00 15 2.9695365973545087e+00 5.5421802857742708e-01 -1.2341793744905172e+00 16 2.6700628583332207e+00 -2.4136368600071605e+00 -2.4822491462303725e-02 17 2.2174304390746231e+00 -2.0904703233419450e+00 1.1972806208299713e+00 18 2.1369701704516086e+00 3.0158507413083284e+00 -3.5179348336680034e+00 19 1.5355837136134474e+00 2.6255292355326860e+00 -4.2353987779824376e+00 20 2.7727573005681516e+00 3.6923910449572799e+00 -3.9330842459106683e+00 21 4.9040128073322800e+00 -4.0752348173336017e+00 -3.6210314710352338e+00 22 4.3582355554440575e+00 -4.2126119427302049e+00 -4.4612844196333263e+00 23 5.7439382849324625e+00 -3.5821957939286562e+00 -3.8766361295967950e+00 24 2.0689243582707126e+00 3.1513346906714435e+00 3.1550389754473493e+00 25 1.3045351331633377e+00 3.2665125705791436e+00 2.5111855257516713e+00 26 2.5809237402714413e+00 4.0117602605457314e+00 3.2212060529079349e+00 27 -1.9611343130610950e+00 -4.3563411931811791e+00 2.1098293115790763e+00 28 -2.7473562684518900e+00 -4.0200819932394678e+00 1.5830052163448296e+00 29 -1.3126000191312155e+00 -3.5962518039512497e+00 2.2746342468749279e+00 run_vel: ! |2 1 8.1022100178321614e-03 1.6328281959885026e-02 4.7314374413107135e-03 2 4.5940682030656153e-03 4.5179487515869879e-03 -1.6492594876204641e-03 3 -1.0161733102094436e-02 -1.4885269465719279e-02 -5.7039539110871965e-03 4 -2.9901007762410878e-03 -5.8980329887710573e-03 -9.8331520465552193e-04 5 -1.1061568499201441e-02 -9.9086761770475866e-03 -2.8614934490067238e-03 6 -3.9565523265972971e-02 4.6643044826882023e-02 3.7231494152594087e-02 7 9.1355628194479644e-04 -1.0132838137040103e-02 -5.1562272233471963e-02 8 1.1189041509141819e-02 2.5814492073717143e-04 3.7070457285878981e-02 9 2.2009572911783439e-03 4.7021819574224214e-03 1.1881801075700039e-02 10 2.9048157037522303e-02 -2.9179902077483610e-02 -1.5011547220722683e-02 11 -1.0220934050981722e-02 -1.4181485625590975e-02 2.8408980086852727e-03 12 2.2745816514919519e-03 -3.2425287073352247e-04 -3.1217236187068317e-03 13 2.7546696470429769e-03 5.8201711310770085e-03 -7.7669587326760676e-04 14 8.9625817039363492e-03 4.6540637267909590e-03 -9.0167435844691127e-03 15 -1.8357901021329049e-03 -5.8749842521648755e-03 6.3484355960452691e-03 16 1.3892112812942791e-02 -1.4698281213197547e-02 -4.7202487444587202e-02 17 -1.0775499116201853e-02 9.1311247375589679e-03 3.8266520862089155e-02 18 -8.0065786570119820e-04 -8.6270484590307529e-04 -1.4483039596991482e-03 19 1.2452390942963225e-03 -2.5061097232459439e-03 7.2998631133481661e-03 20 3.5930060234228762e-03 3.6938860225129936e-03 3.2322732747491053e-03 21 -1.4689220123599992e-03 -2.7352137958004327e-04 7.0581614585149164e-04 22 -7.0694199258456263e-03 -4.2577148958047985e-03 2.8079117150769023e-04 23 6.0446963153580249e-03 -1.4000131639527451e-03 2.5819754778255285e-03 24 3.1926373851903702e-04 -9.9445676589627100e-04 1.4999989504315482e-04 25 1.3789757621990772e-04 -4.4335894995587806e-03 -8.1808134678553054e-04 26 2.0485904040079606e-03 2.7813358574358283e-03 4.3245727129295258e-03 27 4.5604114832609600e-04 -1.0305523974737125e-03 2.1188063937668003e-04 28 -6.2544520873339133e-03 1.4127711141935970e-03 -1.8429821854305474e-03 29 6.4110632411710838e-04 3.1273432646939294e-03 3.7253671132179739e-03 ...
