Loading unittest/force-styles/tests/mol-pair-coul_long.yaml +1 −0 Original line number Diff line number Diff line Loading @@ -5,6 +5,7 @@ epsilon: 7.5e-14 prerequisites: ! | atom full pair coul/long kspace ewald pre_commands: ! "" post_commands: ! | pair_modify mix arithmetic Loading unittest/force-styles/tests/mol-pair-coul_msm.yaml 0 → 100644 +91 −0 Original line number Diff line number Diff line --- lammps_version: 30 Jun 2020 date_generated: Sat Jul 4 16:44:56 202 epsilon: 5e-14 prerequisites: ! | atom full pair coul/msm pre_commands: ! "" post_commands: ! | pair_modify mix arithmetic pair_modify table 0 kspace_style msm 1.0e-4 kspace_modify compute no 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: ! | cut_coul 0 natoms: 29 init_vdwl: 0 init_coul: 114.131380823567 init_stress: ! |- -2.4267793355147003e+01 -4.5756717314405336e+01 -4.2967565251969454e+01 5.5703434526209152e+00 -6.0923265664647381e+00 1.1018048876055445e+01 init_forces: ! |2 8 -1.7266850086280570e+00 3.9708657316610525e+00 2.8915130874080965e+00 10 -2.7392540951455735e-01 4.4765423109594454e-01 -2.8146989002454059e-01 11 -9.5966465649506960e-01 1.1528003017434036e+00 -6.4309481410254510e-01 12 3.1819855904906871e+00 -8.6335323805036313e-01 1.5901475464385895e+00 13 -1.7042162098107971e-01 8.8783737515099811e-02 -1.9529591004959296e-01 14 -1.1856852995262988e+00 4.7789667006078451e-01 -1.1934090488469334e-01 21 2.0306479775722637e+00 5.1315180490906060e+00 -9.8207015722677120e+00 22 1.7292844789263975e+00 -8.2619000304741674e-01 6.4426326295415564e+00 23 -4.2559875194969408e+00 -3.7674932837504502e+00 3.9486661254474495e+00 2 -5.6424652447161196e-02 -3.1396305609590600e+00 -1.5595006425909899e+00 3 -1.2700244325544559e-02 -9.2560418603622879e-02 4.0737785689419818e-02 4 3.4781287717113779e-02 4.0994838448027114e-02 -3.4239928231455347e-01 6 1.9757075551378509e+00 -3.4960938952984835e+00 -3.4201638224875590e+00 7 -3.7518495546373970e-01 5.3993428557565670e-01 4.3601447050423028e+00 19 1.8459667650141325e+00 -1.3980307324241303e+00 6.2336430840961974e+00 15 2.5833470383476725e-01 -1.1906749600476060e-01 -1.0660304047406801e+00 18 8.0719125936685143e-01 6.1331715827504327e+00 -9.0265277397151191e+00 20 -3.1288246419556232e+00 -4.5655212779672061e+00 4.7507318794992930e+00 9 1.8258603130370965e+00 -5.5141845965111562e+00 1.3724848617094874e+00 27 -2.5417584601443872e+00 1.1648838626392756e+01 -4.5036469921263809e+00 28 4.6868038343367324e+00 -5.1092484627949588e+00 3.9981377814736256e+00 29 -1.6656557300256520e+00 -6.6361744834632246e+00 5.1318676181502421e-01 16 -8.5770053759373377e-01 -2.3622046277448552e-01 2.2531355238160549e+00 17 -2.4521443131306122e+00 5.8973233724387546e+00 -7.3263772881025035e+00 1 2.3169327669671684e+00 -3.2800493988399265e-01 6.5603473378102495e-01 5 -4.2395908028373730e-01 7.3603815207909984e-01 -1.2739661225669346e-01 25 3.2240507816108956e+00 -3.5600868521135762e+00 3.6846059064877492e+00 24 -1.7163479019410495e+00 1.0716416869709157e+01 -5.5167629682913111e+00 26 -2.1144772820587079e+00 -7.3303757449138764e+00 1.2129064317090015e+00 run_vdwl: 0 run_coul: 113.058275915621 run_stress: ! |- -2.5695959459059903e+01 -4.5981163670332165e+01 -4.2433702831593934e+01 4.9052469418880120e+00 -7.1301489107310783e+00 1.0197236878083897e+01 run_forces: ! |2 8 -1.6241606017118224e+00 3.9340616378562987e+00 2.8844869968769271e+00 10 -2.7761090830631663e-01 4.4114683648260772e-01 -2.9059114451132745e-01 11 -9.6058004793649865e-01 1.1580598818661270e+00 -6.2754031455922199e-01 12 3.1741794393274620e+00 -8.4292213427956075e-01 1.6107420372089416e+00 13 -1.8014385045482115e-01 7.9043417736362892e-02 -1.9737482140352569e-01 14 -1.1875092158587197e+00 4.8600215697145560e-01 -1.1399760925591533e-01 21 2.1685842919313907e+00 4.8958241736387942e+00 -9.8875398979382254e+00 22 2.0543359042284735e+00 -5.7288028523336854e-01 6.5771296555274299e+00 23 -4.7062449920642138e+00 -3.8094491510487254e+00 3.8689547447821786e+00 2 -1.3947440143357007e-01 -3.1637607682942153e+00 -1.5506784217020082e+00 3 -1.3501459837129351e-02 -9.4693313819328565e-02 3.9215383972458911e-02 4 4.4390325890852268e-02 3.7461282908092169e-02 -3.4679112610166390e-01 6 1.9229818086142780e+00 -3.4765252263748523e+00 -3.3275985636150849e+00 7 -3.2865466163966656e-01 5.2742963614088179e-01 4.2528726901673508e+00 19 2.2635603443602026e+00 -1.0437750912632295e+00 6.3986651700010313e+00 15 2.7386113298990328e-01 -1.4253750156078876e-01 -1.0907260268397767e+00 18 3.7629548772825072e-01 5.6654721426313861e+00 -8.7189930954035635e+00 20 -3.1041979248087230e+00 -4.4566393135574707e+00 4.2630597429452211e+00 9 1.7990485359061625e+00 -5.5959888305461476e+00 1.4618557782995310e+00 27 -2.7656634085957443e+00 1.1908437182381663e+01 -4.3968858750106383e+00 28 5.0074553141505680e+00 -5.2000177034736668e+00 4.0672947171032261e+00 29 -1.7828903002033130e+00 -6.8026684885446400e+00 3.3258711529258089e-01 16 -8.7550733779057743e-01 -2.3897365239612584e-01 2.2704718792724470e+00 17 -2.4705765694223767e+00 6.0345388735728447e+00 -7.4206361562591194e+00 1 2.3257707680581112e+00 -3.0941336340598180e-01 6.5879977035669657e-01 5 -4.1240510929778024e-01 7.3494995912218164e-01 -1.3401800128741961e-01 25 3.7178613793477506e+00 -3.4866927689582266e+00 4.1071469225364883e+00 24 -1.9486310953135175e+00 1.1028753184737154e+01 -5.7541888913447776e+00 26 -2.3505728478586123e+00 -7.6942427732895267e+00 1.0642773408897548e+00 ... unittest/force-styles/tests/mol-pair-coul_table.yaml +1 −0 Original line number Diff line number Diff line Loading @@ -5,6 +5,7 @@ epsilon: 7.5e-14 prerequisites: ! | atom full pair coul/long kspace ewald pre_commands: ! "" post_commands: ! | pair_modify mix arithmetic Loading unittest/force-styles/tests/mol-pair-lj_charmm_coul_long.yaml +1 −0 Original line number Diff line number Diff line Loading @@ -5,6 +5,7 @@ epsilon: 7.5e-14 prerequisites: ! | atom full pair lj/charmm/coul/long kspace ewald pre_commands: ! "" post_commands: ! | pair_modify mix arithmetic Loading unittest/force-styles/tests/mol-pair-lj_charmm_coul_table.yaml +1 −0 Original line number Diff line number Diff line Loading @@ -5,6 +5,7 @@ epsilon: 5e-13 prerequisites: ! | atom full pair lj/charmm/coul/long kspace ewald pre_commands: ! "" post_commands: ! | pair_modify mix arithmetic Loading Loading
unittest/force-styles/tests/mol-pair-coul_long.yaml +1 −0 Original line number Diff line number Diff line Loading @@ -5,6 +5,7 @@ epsilon: 7.5e-14 prerequisites: ! | atom full pair coul/long kspace ewald pre_commands: ! "" post_commands: ! | pair_modify mix arithmetic Loading
unittest/force-styles/tests/mol-pair-coul_msm.yaml 0 → 100644 +91 −0 Original line number Diff line number Diff line --- lammps_version: 30 Jun 2020 date_generated: Sat Jul 4 16:44:56 202 epsilon: 5e-14 prerequisites: ! | atom full pair coul/msm pre_commands: ! "" post_commands: ! | pair_modify mix arithmetic pair_modify table 0 kspace_style msm 1.0e-4 kspace_modify compute no 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: ! | cut_coul 0 natoms: 29 init_vdwl: 0 init_coul: 114.131380823567 init_stress: ! |- -2.4267793355147003e+01 -4.5756717314405336e+01 -4.2967565251969454e+01 5.5703434526209152e+00 -6.0923265664647381e+00 1.1018048876055445e+01 init_forces: ! |2 8 -1.7266850086280570e+00 3.9708657316610525e+00 2.8915130874080965e+00 10 -2.7392540951455735e-01 4.4765423109594454e-01 -2.8146989002454059e-01 11 -9.5966465649506960e-01 1.1528003017434036e+00 -6.4309481410254510e-01 12 3.1819855904906871e+00 -8.6335323805036313e-01 1.5901475464385895e+00 13 -1.7042162098107971e-01 8.8783737515099811e-02 -1.9529591004959296e-01 14 -1.1856852995262988e+00 4.7789667006078451e-01 -1.1934090488469334e-01 21 2.0306479775722637e+00 5.1315180490906060e+00 -9.8207015722677120e+00 22 1.7292844789263975e+00 -8.2619000304741674e-01 6.4426326295415564e+00 23 -4.2559875194969408e+00 -3.7674932837504502e+00 3.9486661254474495e+00 2 -5.6424652447161196e-02 -3.1396305609590600e+00 -1.5595006425909899e+00 3 -1.2700244325544559e-02 -9.2560418603622879e-02 4.0737785689419818e-02 4 3.4781287717113779e-02 4.0994838448027114e-02 -3.4239928231455347e-01 6 1.9757075551378509e+00 -3.4960938952984835e+00 -3.4201638224875590e+00 7 -3.7518495546373970e-01 5.3993428557565670e-01 4.3601447050423028e+00 19 1.8459667650141325e+00 -1.3980307324241303e+00 6.2336430840961974e+00 15 2.5833470383476725e-01 -1.1906749600476060e-01 -1.0660304047406801e+00 18 8.0719125936685143e-01 6.1331715827504327e+00 -9.0265277397151191e+00 20 -3.1288246419556232e+00 -4.5655212779672061e+00 4.7507318794992930e+00 9 1.8258603130370965e+00 -5.5141845965111562e+00 1.3724848617094874e+00 27 -2.5417584601443872e+00 1.1648838626392756e+01 -4.5036469921263809e+00 28 4.6868038343367324e+00 -5.1092484627949588e+00 3.9981377814736256e+00 29 -1.6656557300256520e+00 -6.6361744834632246e+00 5.1318676181502421e-01 16 -8.5770053759373377e-01 -2.3622046277448552e-01 2.2531355238160549e+00 17 -2.4521443131306122e+00 5.8973233724387546e+00 -7.3263772881025035e+00 1 2.3169327669671684e+00 -3.2800493988399265e-01 6.5603473378102495e-01 5 -4.2395908028373730e-01 7.3603815207909984e-01 -1.2739661225669346e-01 25 3.2240507816108956e+00 -3.5600868521135762e+00 3.6846059064877492e+00 24 -1.7163479019410495e+00 1.0716416869709157e+01 -5.5167629682913111e+00 26 -2.1144772820587079e+00 -7.3303757449138764e+00 1.2129064317090015e+00 run_vdwl: 0 run_coul: 113.058275915621 run_stress: ! |- -2.5695959459059903e+01 -4.5981163670332165e+01 -4.2433702831593934e+01 4.9052469418880120e+00 -7.1301489107310783e+00 1.0197236878083897e+01 run_forces: ! |2 8 -1.6241606017118224e+00 3.9340616378562987e+00 2.8844869968769271e+00 10 -2.7761090830631663e-01 4.4114683648260772e-01 -2.9059114451132745e-01 11 -9.6058004793649865e-01 1.1580598818661270e+00 -6.2754031455922199e-01 12 3.1741794393274620e+00 -8.4292213427956075e-01 1.6107420372089416e+00 13 -1.8014385045482115e-01 7.9043417736362892e-02 -1.9737482140352569e-01 14 -1.1875092158587197e+00 4.8600215697145560e-01 -1.1399760925591533e-01 21 2.1685842919313907e+00 4.8958241736387942e+00 -9.8875398979382254e+00 22 2.0543359042284735e+00 -5.7288028523336854e-01 6.5771296555274299e+00 23 -4.7062449920642138e+00 -3.8094491510487254e+00 3.8689547447821786e+00 2 -1.3947440143357007e-01 -3.1637607682942153e+00 -1.5506784217020082e+00 3 -1.3501459837129351e-02 -9.4693313819328565e-02 3.9215383972458911e-02 4 4.4390325890852268e-02 3.7461282908092169e-02 -3.4679112610166390e-01 6 1.9229818086142780e+00 -3.4765252263748523e+00 -3.3275985636150849e+00 7 -3.2865466163966656e-01 5.2742963614088179e-01 4.2528726901673508e+00 19 2.2635603443602026e+00 -1.0437750912632295e+00 6.3986651700010313e+00 15 2.7386113298990328e-01 -1.4253750156078876e-01 -1.0907260268397767e+00 18 3.7629548772825072e-01 5.6654721426313861e+00 -8.7189930954035635e+00 20 -3.1041979248087230e+00 -4.4566393135574707e+00 4.2630597429452211e+00 9 1.7990485359061625e+00 -5.5959888305461476e+00 1.4618557782995310e+00 27 -2.7656634085957443e+00 1.1908437182381663e+01 -4.3968858750106383e+00 28 5.0074553141505680e+00 -5.2000177034736668e+00 4.0672947171032261e+00 29 -1.7828903002033130e+00 -6.8026684885446400e+00 3.3258711529258089e-01 16 -8.7550733779057743e-01 -2.3897365239612584e-01 2.2704718792724470e+00 17 -2.4705765694223767e+00 6.0345388735728447e+00 -7.4206361562591194e+00 1 2.3257707680581112e+00 -3.0941336340598180e-01 6.5879977035669657e-01 5 -4.1240510929778024e-01 7.3494995912218164e-01 -1.3401800128741961e-01 25 3.7178613793477506e+00 -3.4866927689582266e+00 4.1071469225364883e+00 24 -1.9486310953135175e+00 1.1028753184737154e+01 -5.7541888913447776e+00 26 -2.3505728478586123e+00 -7.6942427732895267e+00 1.0642773408897548e+00 ...
unittest/force-styles/tests/mol-pair-coul_table.yaml +1 −0 Original line number Diff line number Diff line Loading @@ -5,6 +5,7 @@ epsilon: 7.5e-14 prerequisites: ! | atom full pair coul/long kspace ewald pre_commands: ! "" post_commands: ! | pair_modify mix arithmetic Loading
unittest/force-styles/tests/mol-pair-lj_charmm_coul_long.yaml +1 −0 Original line number Diff line number Diff line Loading @@ -5,6 +5,7 @@ epsilon: 7.5e-14 prerequisites: ! | atom full pair lj/charmm/coul/long kspace ewald pre_commands: ! "" post_commands: ! | pair_modify mix arithmetic Loading
unittest/force-styles/tests/mol-pair-lj_charmm_coul_table.yaml +1 −0 Original line number Diff line number Diff line Loading @@ -5,6 +5,7 @@ epsilon: 5e-13 prerequisites: ! | atom full pair lj/charmm/coul/long kspace ewald pre_commands: ! "" post_commands: ! | pair_modify mix arithmetic Loading
