Loading unittest/force-styles/tests/mol-pair-cosine_squared.yaml 0 → 100644 +98 −0 Original line number Diff line number Diff line --- lammps_version: 21 Jul 2020 date_generated: Mon Aug 3 20:46:36 202 epsilon: 5e-14 prerequisites: ! | atom full pair cosine/squared pre_commands: ! "" post_commands: ! "" input_file: in.fourmol pair_style: cosine/squared 8.0 pair_coeff: ! | 1 1 0.02 2.80615512077343 6.25 wca 1 2 0.01 1.9643085845414 4.375 1 3 0.02 3.19901683768171 7.125 wca 1 4 0.0173205080756888 3.14289373526624 7 wca 1 5 0.0173205080756888 3.14289373526624 7 wca 2 2 0.005 1.12246204830937 2.5 wca 2 3 0.01 2.35717030144968 5.25 wca 2 4 0.005 0.561231024154687 1.25 wca 2 5 0.00866025403784439 2.30104719903421 5.125 wca 3 3 0.02 3.59187855458999 wca 3 4 0.0173205080756888 3.53575545217453 7.875 wca 3 5 0.0173205080756888 3.53575545217453 7.875 4 4 0.015 3.47963234975906 7.75 wca 4 5 0.015 3.47963234975906 7.75 wca 5 5 0.015 3.47963234975906 7.75 wca extract: ! "" natoms: 29 init_vdwl: 743.463090276839 init_coul: 0 init_stress: ! |2- 2.1615191386773317e+03 2.1833503580687548e+03 4.6304037820363574e+03 -7.5575560824755155e+02 1.6895783707398664e+01 6.6358284339784689e+02 init_forces: ! |2 1 -2.3329022081476449e+01 2.6992842685624959e+02 3.3272330534500645e+02 2 1.5828736263760558e+02 1.3024841197748106e+02 -1.8629415637216283e+02 3 -1.4542889594788969e+02 -3.8847535524587693e+02 -1.3923064678402602e+02 4 -6.3904517215596396e-02 -5.2798715649958680e-02 -5.4165273652241559e-02 5 -1.7095757265662631e-01 -4.3920987156044811e-01 1.6225984662307766e-01 6 -8.3190467433390165e+02 9.6394063779339410e+02 1.1509096361607592e+03 7 5.8199535653327224e+01 -3.3609847795404386e+02 -1.7179587637669722e+03 8 1.4451245131105273e+02 -1.0927798346835793e+02 3.9991128748155791e+02 9 7.9161294099509263e+01 8.5267804683808123e+01 3.5031393741204874e+02 10 5.2880587000195203e+02 -6.1626859702258218e+02 -1.9317373233135118e+02 11 1.8952689551789748e-02 -3.6450410348181445e-02 -3.3396200051671127e-02 12 2.2035159898428315e+01 1.6590483801640513e+01 -1.3818830456546248e+01 13 -7.8051328155993444e-03 -2.7011243112010194e-03 -2.9982254825017089e-04 14 -5.5569171518692114e-03 -3.1316520318879762e-03 1.0073763915512332e-02 15 9.3956142822199072e-03 1.1152407709318191e-02 -4.5084021402007016e-03 16 4.6325614229460302e+02 -3.3086684917432308e+02 -1.1893020922871999e+03 17 -4.5334256247808645e+02 3.1554466546539931e+02 1.2058468663158430e+03 18 -7.5859879013200010e-03 -2.5114623847467463e-02 2.3921871449112828e-02 19 -1.1200701803994876e-03 -2.7710305580492499e-03 9.1685676624970961e-03 20 -2.5429910657975129e-03 -1.8881653563463095e-03 1.3146114386773950e-03 21 -7.1583952136835748e+01 -8.1596430861608582e+01 2.2591118334556461e+02 22 -1.0808797226522465e+02 -2.6193860493159715e+01 -1.6957922788467434e+02 23 1.7964455476428947e+02 1.0782071800475833e+02 -5.6306135218067304e+01 24 3.6589016132940543e+01 -2.1183732293677465e+02 1.1216016732332183e+02 25 -1.4851479548373814e+02 2.3905963729458676e+01 -1.2485730213205329e+02 26 1.1190938946001918e+02 1.8789684375277903e+02 1.2648102455468822e+01 27 5.1824366297393510e+01 -2.2703801913974428e+02 9.0836214781190961e+01 28 -1.8041288881401439e+02 7.7534058664543707e+01 -1.2206933806761211e+02 29 1.2861074587519965e+02 1.4952779475291308e+02 3.1215155717207590e+01 run_vdwl: 138.84942616973 run_coul: 0 run_stress: ! |2- 6.0136495846745959e+02 6.4995379171192496e+02 4.4475273022545485e+02 -3.1112386858484194e+02 -3.8009536720666702e+01 1.1540848783367785e+02 run_forces: ! |2 1 1.3042154705346858e+01 8.0539904184860575e+01 6.0051447572075141e+01 2 1.8554316294662915e+01 1.4018577318380505e+01 -2.2755279352656078e+01 3 -2.5324783988415788e+02 1.0110410533211522e+02 8.7528442607718034e+01 4 -3.1809660168349504e-02 -2.9491971926033152e-02 -2.8716284896025381e-02 5 -1.3134256417056422e-01 -3.4400226320027077e-01 1.1098031453974591e-01 6 1.1180852439110377e+02 -9.3599360558085635e+01 -1.3909061025984050e+02 7 3.8005994053101322e+00 -1.0712738979126327e+01 -4.2380800195414281e+01 8 -1.8783668075963579e+01 1.8908456129170442e+01 5.5074604837454501e+01 9 1.1196856732765058e+01 1.3206239484542412e+01 4.9873499745541842e+01 10 5.7965329924045115e+01 -8.3681759892771666e+01 -9.1665713246054210e+01 11 1.3671615245526030e-02 -2.5204645899117618e-02 -2.6347907195008107e-02 12 1.8108990545723650e+01 1.7512000634737458e+01 -1.2075917323361118e+01 13 -5.8213794872194876e-03 -3.2451580623202463e-03 -6.3493288084304797e-04 14 -5.7939768065234064e-03 -3.1571165821108705e-03 1.0479945975082779e-02 15 1.3062052018860064e-02 1.4052867528740513e-02 -7.1561812543424388e-03 16 5.2367855810691822e+01 -6.6912813000960085e+01 1.4594377909777540e+01 17 -1.4633796486592749e+01 1.0018854994891072e+01 4.0794380526150178e+01 18 -7.7947805595989725e-03 -2.5197372022914562e-02 2.4146653203441139e-02 19 -9.1635211634190947e-04 -2.3212580299985489e-03 8.8815289457890041e-03 20 -2.3872690758600574e-03 -1.8164416505834064e-03 1.1047554549732644e-03 21 -9.9508590154574730e+00 -1.2000590725923971e+01 3.8883052797020682e+01 22 -1.8316449775420068e+01 -4.4398813533025958e+00 -2.9440297227159924e+01 23 2.8241464838542413e+01 1.6469765778370956e+01 -9.4184978256053515e+00 24 1.2412523684255213e+01 -3.6443308440388385e+01 2.3773749179572128e+01 25 -3.0030497348451107e+01 5.3791965267018789e+00 -2.5777972255019399e+01 26 1.7601898030125380e+01 3.1030277597742348e+01 1.9565163453989600e+00 27 3.4853021063422780e+00 -3.8980356049683181e+01 1.1690463271668129e+01 28 -2.5472026590932217e+01 1.1754820471432726e+01 -1.7174321002767144e+01 29 2.2008453023180525e+01 2.7248993907140910e+01 5.4661360036080850e+00 ... Loading
unittest/force-styles/tests/mol-pair-cosine_squared.yaml 0 → 100644 +98 −0 Original line number Diff line number Diff line --- lammps_version: 21 Jul 2020 date_generated: Mon Aug 3 20:46:36 202 epsilon: 5e-14 prerequisites: ! | atom full pair cosine/squared pre_commands: ! "" post_commands: ! "" input_file: in.fourmol pair_style: cosine/squared 8.0 pair_coeff: ! | 1 1 0.02 2.80615512077343 6.25 wca 1 2 0.01 1.9643085845414 4.375 1 3 0.02 3.19901683768171 7.125 wca 1 4 0.0173205080756888 3.14289373526624 7 wca 1 5 0.0173205080756888 3.14289373526624 7 wca 2 2 0.005 1.12246204830937 2.5 wca 2 3 0.01 2.35717030144968 5.25 wca 2 4 0.005 0.561231024154687 1.25 wca 2 5 0.00866025403784439 2.30104719903421 5.125 wca 3 3 0.02 3.59187855458999 wca 3 4 0.0173205080756888 3.53575545217453 7.875 wca 3 5 0.0173205080756888 3.53575545217453 7.875 4 4 0.015 3.47963234975906 7.75 wca 4 5 0.015 3.47963234975906 7.75 wca 5 5 0.015 3.47963234975906 7.75 wca extract: ! "" natoms: 29 init_vdwl: 743.463090276839 init_coul: 0 init_stress: ! |2- 2.1615191386773317e+03 2.1833503580687548e+03 4.6304037820363574e+03 -7.5575560824755155e+02 1.6895783707398664e+01 6.6358284339784689e+02 init_forces: ! |2 1 -2.3329022081476449e+01 2.6992842685624959e+02 3.3272330534500645e+02 2 1.5828736263760558e+02 1.3024841197748106e+02 -1.8629415637216283e+02 3 -1.4542889594788969e+02 -3.8847535524587693e+02 -1.3923064678402602e+02 4 -6.3904517215596396e-02 -5.2798715649958680e-02 -5.4165273652241559e-02 5 -1.7095757265662631e-01 -4.3920987156044811e-01 1.6225984662307766e-01 6 -8.3190467433390165e+02 9.6394063779339410e+02 1.1509096361607592e+03 7 5.8199535653327224e+01 -3.3609847795404386e+02 -1.7179587637669722e+03 8 1.4451245131105273e+02 -1.0927798346835793e+02 3.9991128748155791e+02 9 7.9161294099509263e+01 8.5267804683808123e+01 3.5031393741204874e+02 10 5.2880587000195203e+02 -6.1626859702258218e+02 -1.9317373233135118e+02 11 1.8952689551789748e-02 -3.6450410348181445e-02 -3.3396200051671127e-02 12 2.2035159898428315e+01 1.6590483801640513e+01 -1.3818830456546248e+01 13 -7.8051328155993444e-03 -2.7011243112010194e-03 -2.9982254825017089e-04 14 -5.5569171518692114e-03 -3.1316520318879762e-03 1.0073763915512332e-02 15 9.3956142822199072e-03 1.1152407709318191e-02 -4.5084021402007016e-03 16 4.6325614229460302e+02 -3.3086684917432308e+02 -1.1893020922871999e+03 17 -4.5334256247808645e+02 3.1554466546539931e+02 1.2058468663158430e+03 18 -7.5859879013200010e-03 -2.5114623847467463e-02 2.3921871449112828e-02 19 -1.1200701803994876e-03 -2.7710305580492499e-03 9.1685676624970961e-03 20 -2.5429910657975129e-03 -1.8881653563463095e-03 1.3146114386773950e-03 21 -7.1583952136835748e+01 -8.1596430861608582e+01 2.2591118334556461e+02 22 -1.0808797226522465e+02 -2.6193860493159715e+01 -1.6957922788467434e+02 23 1.7964455476428947e+02 1.0782071800475833e+02 -5.6306135218067304e+01 24 3.6589016132940543e+01 -2.1183732293677465e+02 1.1216016732332183e+02 25 -1.4851479548373814e+02 2.3905963729458676e+01 -1.2485730213205329e+02 26 1.1190938946001918e+02 1.8789684375277903e+02 1.2648102455468822e+01 27 5.1824366297393510e+01 -2.2703801913974428e+02 9.0836214781190961e+01 28 -1.8041288881401439e+02 7.7534058664543707e+01 -1.2206933806761211e+02 29 1.2861074587519965e+02 1.4952779475291308e+02 3.1215155717207590e+01 run_vdwl: 138.84942616973 run_coul: 0 run_stress: ! |2- 6.0136495846745959e+02 6.4995379171192496e+02 4.4475273022545485e+02 -3.1112386858484194e+02 -3.8009536720666702e+01 1.1540848783367785e+02 run_forces: ! |2 1 1.3042154705346858e+01 8.0539904184860575e+01 6.0051447572075141e+01 2 1.8554316294662915e+01 1.4018577318380505e+01 -2.2755279352656078e+01 3 -2.5324783988415788e+02 1.0110410533211522e+02 8.7528442607718034e+01 4 -3.1809660168349504e-02 -2.9491971926033152e-02 -2.8716284896025381e-02 5 -1.3134256417056422e-01 -3.4400226320027077e-01 1.1098031453974591e-01 6 1.1180852439110377e+02 -9.3599360558085635e+01 -1.3909061025984050e+02 7 3.8005994053101322e+00 -1.0712738979126327e+01 -4.2380800195414281e+01 8 -1.8783668075963579e+01 1.8908456129170442e+01 5.5074604837454501e+01 9 1.1196856732765058e+01 1.3206239484542412e+01 4.9873499745541842e+01 10 5.7965329924045115e+01 -8.3681759892771666e+01 -9.1665713246054210e+01 11 1.3671615245526030e-02 -2.5204645899117618e-02 -2.6347907195008107e-02 12 1.8108990545723650e+01 1.7512000634737458e+01 -1.2075917323361118e+01 13 -5.8213794872194876e-03 -3.2451580623202463e-03 -6.3493288084304797e-04 14 -5.7939768065234064e-03 -3.1571165821108705e-03 1.0479945975082779e-02 15 1.3062052018860064e-02 1.4052867528740513e-02 -7.1561812543424388e-03 16 5.2367855810691822e+01 -6.6912813000960085e+01 1.4594377909777540e+01 17 -1.4633796486592749e+01 1.0018854994891072e+01 4.0794380526150178e+01 18 -7.7947805595989725e-03 -2.5197372022914562e-02 2.4146653203441139e-02 19 -9.1635211634190947e-04 -2.3212580299985489e-03 8.8815289457890041e-03 20 -2.3872690758600574e-03 -1.8164416505834064e-03 1.1047554549732644e-03 21 -9.9508590154574730e+00 -1.2000590725923971e+01 3.8883052797020682e+01 22 -1.8316449775420068e+01 -4.4398813533025958e+00 -2.9440297227159924e+01 23 2.8241464838542413e+01 1.6469765778370956e+01 -9.4184978256053515e+00 24 1.2412523684255213e+01 -3.6443308440388385e+01 2.3773749179572128e+01 25 -3.0030497348451107e+01 5.3791965267018789e+00 -2.5777972255019399e+01 26 1.7601898030125380e+01 3.1030277597742348e+01 1.9565163453989600e+00 27 3.4853021063422780e+00 -3.8980356049683181e+01 1.1690463271668129e+01 28 -2.5472026590932217e+01 1.1754820471432726e+01 -1.7174321002767144e+01 29 2.2008453023180525e+01 2.7248993907140910e+01 5.4661360036080850e+00 ...
