Loading unittest/force-styles/tests/kspace-msm_nopbc.yaml 0 → 100644 +90 −0 Original line number Diff line number Diff line --- lammps_version: 24 Aug 2020 date_generated: Sat Sep 12 10:33:36 202 epsilon: 5e-11 prerequisites: ! | atom full pair coul/msm kspace msm pre_commands: ! | boundary f f f post_commands: ! | pair_modify compute no kspace_style msm 1.0e-4 kspace_modify cutoff/adjust no kspace_modify pressure/scalar no # required for USER-OMP with msm input_file: in.fourmol pair_style: coul/msm 12.0 pair_coeff: ! | * * extract: ! "" natoms: 29 init_vdwl: 0 init_coul: 0 init_stress: ! |2- 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 init_forces: ! |2 1 -1.0766173668302007e-01 3.3042340827626349e-01 -2.9550761278746868e-01 2 1.4576263044966863e-02 -2.2187776206184587e-01 2.1317727080129803e-01 3 -6.2277085668426338e-03 1.1652138650558974e-02 -1.3297461972937180e-02 4 2.8786238443846923e-02 -4.5768542246633188e-02 4.9349101662676420e-02 5 4.2979655856763686e-02 -5.4082950850616152e-02 5.4543059350179231e-02 6 4.0963202143681071e-02 -2.5177829287287617e-01 4.4685026134973971e-01 7 4.3752018459624321e-02 2.0781332786234075e-01 -4.5927449533997905e-01 8 1.7902097598623774e-02 2.1086807165304489e-01 -4.6243455927005356e-01 9 2.0355019954072114e-03 -1.5827691071752098e-01 2.7862824718724422e-01 10 -1.9772220824436811e-02 -2.2139108764682804e-02 7.8260376067917345e-02 11 -2.9153388383640691e-02 -2.2889984975802833e-02 1.0317906039578388e-01 12 1.2922943535921338e-01 9.7734055402007608e-02 -3.1908212769200051e-01 13 -5.4703693507262792e-02 -2.6149394426322036e-02 1.0994484599179440e-01 14 -4.2988225876533809e-02 -3.0099007171320122e-02 1.0262933028641755e-01 15 -3.7590864461845237e-02 -4.4176544191975885e-02 1.0017383244998040e-01 16 -1.9816142648538662e-01 -1.0441860078884198e-01 5.3904854977591932e-01 17 1.1181429866686794e-01 1.2719867318944633e-01 -4.3015678280050906e-01 18 3.1502200306647382e-01 4.1974825623470402e-01 -6.7479886734843464e-01 19 -1.6689905496966348e-01 -1.8680268140244130e-01 3.1219145983138630e-01 20 -1.5445789535736368e-01 -1.7976356547462513e-01 3.0246182814337153e-01 21 4.5519486932419828e-01 2.3683712353345862e-01 -8.7807403931732608e-01 22 -2.2220599724324458e-01 -1.2571032291855247e-01 3.9771867786752363e-01 23 -1.9325477274003933e-01 -1.2333786894453987e-01 4.0830652757809321e-01 24 -1.8286999844561756e-02 8.1021886775407503e-01 -3.7126337318324748e-01 25 5.5726795149239679e-02 -3.9672045025447300e-01 2.0847896698971494e-01 26 -2.7814896742372048e-02 -4.2032861857567699e-01 1.8697109800153439e-01 27 -5.3163776317893185e-01 2.5116155120314121e-01 -4.1286599443776800e-01 28 2.9735002262617338e-01 -1.6009440605268385e-01 2.2070546856483822e-01 29 2.5561709605369254e-01 -1.2916627825090182e-01 2.0454030119394306e-01 run_vdwl: 0 run_coul: 0 run_stress: ! |2- 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 run_forces: ! |2 1 -1.0348864007239668e-01 3.2761800817797082e-01 -2.7223154925249687e-01 2 1.1547721105281426e-02 -2.2227221129297944e-01 1.9829831292225819e-01 3 -6.1369788686855553e-03 1.1473670690755385e-02 -1.2235119385263003e-02 4 2.8809534480886322e-02 -4.5070713784827680e-02 4.5263724656363712e-02 5 4.2323185781698226e-02 -5.2976717776467216e-02 4.9736627529403242e-02 6 3.8194733647326694e-02 -2.4587855825158134e-01 4.1856615868672892e-01 7 4.5246314631942265e-02 2.0099417967365288e-01 -4.3512916657147588e-01 8 2.2478550451619471e-02 2.0362301286740869e-01 -4.3516590120465981e-01 9 -1.4178329999306901e-03 -1.5368030392367521e-01 2.6080100301013964e-01 10 -2.0495450209946312e-02 -2.0851530662446178e-02 7.4319850349891012e-02 11 -3.0029358892398838e-02 -2.0702279983167187e-02 9.8520949030575691e-02 12 1.3289689675296273e-01 9.3775108342107519e-02 -3.0419584939008770e-01 13 -5.5922486140088226e-02 -2.4843666409380370e-02 1.0515381624429042e-01 14 -4.4208019862361184e-02 -2.8633675987750289e-02 9.8140924300998925e-02 15 -3.8534805055538454e-02 -4.3447767456428393e-02 9.5052177465633700e-02 16 -2.0197663776900704e-01 -9.6067608908760441e-02 5.1267317994067874e-01 17 1.1536172816123620e-01 1.2150176721849106e-01 -4.0576909205923889e-01 18 3.2654836490027450e-01 4.3181659922436294e-01 -6.4631937847140064e-01 19 -1.7012391318923387e-01 -1.9294196901436866e-01 3.0171461650625692e-01 20 -1.6090393021018687e-01 -1.8797301084913640e-01 2.9016061976069074e-01 21 4.6464803590088510e-01 2.0966755173124815e-01 -8.4865286121979111e-01 22 -2.2714234064511640e-01 -1.1056430229170305e-01 3.8599855632265567e-01 23 -1.9865351580467286e-01 -1.1110079780224448e-01 3.9440435138483038e-01 24 -1.1755770692492392e-02 7.9361803570205403e-01 -3.4523386783293764e-01 25 5.0411795551073120e-02 -3.8916839645964540e-01 1.9278646898979940e-01 26 -2.9733815594164319e-02 -4.1142305819442143e-01 1.7495936527287648e-01 27 -5.2243746980854566e-01 2.4806539986837281e-01 -3.8666209074075969e-01 28 2.9308687168280761e-01 -1.5702803664966208e-01 2.0612286277862657e-01 29 2.5153793410884945e-01 -1.2745488321867574e-01 1.8930202039662150e-01 ... Loading
unittest/force-styles/tests/kspace-msm_nopbc.yaml 0 → 100644 +90 −0 Original line number Diff line number Diff line --- lammps_version: 24 Aug 2020 date_generated: Sat Sep 12 10:33:36 202 epsilon: 5e-11 prerequisites: ! | atom full pair coul/msm kspace msm pre_commands: ! | boundary f f f post_commands: ! | pair_modify compute no kspace_style msm 1.0e-4 kspace_modify cutoff/adjust no kspace_modify pressure/scalar no # required for USER-OMP with msm input_file: in.fourmol pair_style: coul/msm 12.0 pair_coeff: ! | * * extract: ! "" natoms: 29 init_vdwl: 0 init_coul: 0 init_stress: ! |2- 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 init_forces: ! |2 1 -1.0766173668302007e-01 3.3042340827626349e-01 -2.9550761278746868e-01 2 1.4576263044966863e-02 -2.2187776206184587e-01 2.1317727080129803e-01 3 -6.2277085668426338e-03 1.1652138650558974e-02 -1.3297461972937180e-02 4 2.8786238443846923e-02 -4.5768542246633188e-02 4.9349101662676420e-02 5 4.2979655856763686e-02 -5.4082950850616152e-02 5.4543059350179231e-02 6 4.0963202143681071e-02 -2.5177829287287617e-01 4.4685026134973971e-01 7 4.3752018459624321e-02 2.0781332786234075e-01 -4.5927449533997905e-01 8 1.7902097598623774e-02 2.1086807165304489e-01 -4.6243455927005356e-01 9 2.0355019954072114e-03 -1.5827691071752098e-01 2.7862824718724422e-01 10 -1.9772220824436811e-02 -2.2139108764682804e-02 7.8260376067917345e-02 11 -2.9153388383640691e-02 -2.2889984975802833e-02 1.0317906039578388e-01 12 1.2922943535921338e-01 9.7734055402007608e-02 -3.1908212769200051e-01 13 -5.4703693507262792e-02 -2.6149394426322036e-02 1.0994484599179440e-01 14 -4.2988225876533809e-02 -3.0099007171320122e-02 1.0262933028641755e-01 15 -3.7590864461845237e-02 -4.4176544191975885e-02 1.0017383244998040e-01 16 -1.9816142648538662e-01 -1.0441860078884198e-01 5.3904854977591932e-01 17 1.1181429866686794e-01 1.2719867318944633e-01 -4.3015678280050906e-01 18 3.1502200306647382e-01 4.1974825623470402e-01 -6.7479886734843464e-01 19 -1.6689905496966348e-01 -1.8680268140244130e-01 3.1219145983138630e-01 20 -1.5445789535736368e-01 -1.7976356547462513e-01 3.0246182814337153e-01 21 4.5519486932419828e-01 2.3683712353345862e-01 -8.7807403931732608e-01 22 -2.2220599724324458e-01 -1.2571032291855247e-01 3.9771867786752363e-01 23 -1.9325477274003933e-01 -1.2333786894453987e-01 4.0830652757809321e-01 24 -1.8286999844561756e-02 8.1021886775407503e-01 -3.7126337318324748e-01 25 5.5726795149239679e-02 -3.9672045025447300e-01 2.0847896698971494e-01 26 -2.7814896742372048e-02 -4.2032861857567699e-01 1.8697109800153439e-01 27 -5.3163776317893185e-01 2.5116155120314121e-01 -4.1286599443776800e-01 28 2.9735002262617338e-01 -1.6009440605268385e-01 2.2070546856483822e-01 29 2.5561709605369254e-01 -1.2916627825090182e-01 2.0454030119394306e-01 run_vdwl: 0 run_coul: 0 run_stress: ! |2- 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 run_forces: ! |2 1 -1.0348864007239668e-01 3.2761800817797082e-01 -2.7223154925249687e-01 2 1.1547721105281426e-02 -2.2227221129297944e-01 1.9829831292225819e-01 3 -6.1369788686855553e-03 1.1473670690755385e-02 -1.2235119385263003e-02 4 2.8809534480886322e-02 -4.5070713784827680e-02 4.5263724656363712e-02 5 4.2323185781698226e-02 -5.2976717776467216e-02 4.9736627529403242e-02 6 3.8194733647326694e-02 -2.4587855825158134e-01 4.1856615868672892e-01 7 4.5246314631942265e-02 2.0099417967365288e-01 -4.3512916657147588e-01 8 2.2478550451619471e-02 2.0362301286740869e-01 -4.3516590120465981e-01 9 -1.4178329999306901e-03 -1.5368030392367521e-01 2.6080100301013964e-01 10 -2.0495450209946312e-02 -2.0851530662446178e-02 7.4319850349891012e-02 11 -3.0029358892398838e-02 -2.0702279983167187e-02 9.8520949030575691e-02 12 1.3289689675296273e-01 9.3775108342107519e-02 -3.0419584939008770e-01 13 -5.5922486140088226e-02 -2.4843666409380370e-02 1.0515381624429042e-01 14 -4.4208019862361184e-02 -2.8633675987750289e-02 9.8140924300998925e-02 15 -3.8534805055538454e-02 -4.3447767456428393e-02 9.5052177465633700e-02 16 -2.0197663776900704e-01 -9.6067608908760441e-02 5.1267317994067874e-01 17 1.1536172816123620e-01 1.2150176721849106e-01 -4.0576909205923889e-01 18 3.2654836490027450e-01 4.3181659922436294e-01 -6.4631937847140064e-01 19 -1.7012391318923387e-01 -1.9294196901436866e-01 3.0171461650625692e-01 20 -1.6090393021018687e-01 -1.8797301084913640e-01 2.9016061976069074e-01 21 4.6464803590088510e-01 2.0966755173124815e-01 -8.4865286121979111e-01 22 -2.2714234064511640e-01 -1.1056430229170305e-01 3.8599855632265567e-01 23 -1.9865351580467286e-01 -1.1110079780224448e-01 3.9440435138483038e-01 24 -1.1755770692492392e-02 7.9361803570205403e-01 -3.4523386783293764e-01 25 5.0411795551073120e-02 -3.8916839645964540e-01 1.9278646898979940e-01 26 -2.9733815594164319e-02 -4.1142305819442143e-01 1.7495936527287648e-01 27 -5.2243746980854566e-01 2.4806539986837281e-01 -3.8666209074075969e-01 28 2.9308687168280761e-01 -1.5702803664966208e-01 2.0612286277862657e-01 29 2.5153793410884945e-01 -1.2745488321867574e-01 1.8930202039662150e-01 ...
