Loading unittest/force-styles/pair_style.cpp +7 −3 Original line number Diff line number Diff line Loading @@ -442,6 +442,8 @@ TEST(PairStyle, plain) double energy = lmp->modify->compute[id]->compute_scalar(); EXPECT_FP_LE_WITH_EPS(pair->eng_vdwl, test_config.run_vdwl, epsilon); EXPECT_FP_LE_WITH_EPS(pair->eng_coul, test_config.run_coul, epsilon); // skip comparing per-atom energy with total energy for "kim" if (std::string("kim") != lmp->force->pair_style) EXPECT_FP_LE_WITH_EPS((pair->eng_vdwl + pair->eng_coul), energy, epsilon); if (print_stats) std::cerr << "run_energy stats, newton on: " << stats << std::endl; Loading Loading @@ -508,6 +510,8 @@ TEST(PairStyle, plain) energy = lmp->modify->compute[id]->compute_scalar(); EXPECT_FP_LE_WITH_EPS(pair->eng_vdwl, test_config.run_vdwl, epsilon); EXPECT_FP_LE_WITH_EPS(pair->eng_coul, test_config.run_coul, epsilon); // skip comparing per-atom energy with total energy for "kim" if (std::string("kim") != lmp->force->pair_style) EXPECT_FP_LE_WITH_EPS((pair->eng_vdwl + pair->eng_coul), energy, epsilon); if (print_stats) std::cerr << "run_energy stats, newton off:" << stats << std::endl; } Loading unittest/force-styles/tests/atomic-pair-kim_lj.yaml 0 → 100644 +93 −0 Original line number Diff line number Diff line --- lammps_version: 30 Jun 2020 date_generated: Sun Jul 12 17:07:02 202 epsilon: 5e-13 prerequisites: ! | pair kim pre_commands: ! | variable units index real variable newton_pair delete variable newton_pair index on post_commands: ! | velocity all scale 100.0 input_file: in.metal pair_style: kim LennardJones_Ar pair_coeff: ! | * * Ar Ar extract: ! "" natoms: 32 init_vdwl: 9528.03781611796 init_coul: 0 init_stress: ! |2- 4.2681474951103090e+04 4.1812800018462563e+04 3.9208217026718994e+04 2.5418499619653603e+03 -1.1544917751473290e+02 -1.1259648982312006e+03 init_forces: ! |2 1 3.8477182728715426e-01 5.5033627709562847e+02 1.3757773217357678e+02 2 -1.4260003867700922e+02 -5.7915652237933466e+02 3.5917154945930139e+02 3 -3.6202680960964801e+02 1.6691354770667965e+03 -4.4106992572585426e+02 4 1.4022082916544767e+02 -8.2480922394099935e+01 -3.5994323347253754e+02 5 6.4626015888652785e+02 1.2892505014253993e+03 1.9788559724131798e+02 6 3.3508194859885168e+02 1.8043402940560716e+02 -8.9565052985544540e+01 7 -5.8109091709591462e+02 7.7111791246321866e+02 -9.6947026564228267e+01 8 -5.5804483864727388e+02 -4.5631513549786166e+02 4.3037831826946342e+02 9 1.4088620580576526e+02 -3.9802962247519810e+02 -2.2625871587443461e+02 10 -3.8512756480431443e+02 -1.4164312739407196e+03 -9.4744808353760493e+02 11 -2.9088505088331556e+02 -3.6920957225056821e+02 3.3277781801686058e+02 12 3.3832844950695858e+02 -7.6889434933119946e+02 -4.8111513149868941e+01 13 -1.6932063231968829e+02 1.6943264107228632e+02 -3.6697135112878465e+02 14 4.6899110291986017e+02 -1.4554145736387042e+02 6.1215540556395160e+02 15 -2.4236270425276305e+02 2.4325275755740307e+02 -2.0624928206210839e+02 16 8.9413892644044336e+02 -7.5000156342548735e+02 3.1166788829036199e+02 17 3.7941156183711922e+02 1.0852893564649160e+03 -7.3395653864077786e+01 18 -1.3705615181743483e+03 -4.0919510297263855e+02 -6.1451354989631795e+02 19 -1.4558850310561036e+03 -8.3359318129036456e+02 2.9587350146047999e+02 20 1.7522825119880230e+02 1.4576365850454781e+02 -2.7885529748506434e+02 21 1.4183059210086578e+03 4.9872119838800324e+02 3.1829297474750547e+01 22 4.0903287222015699e+01 -5.9301693069673274e+02 -1.1490870247335231e+02 23 5.2199782475158986e+02 1.1603374432486421e+03 -6.6705844700018827e+02 24 1.2501859210183773e+03 8.9819327307267952e+02 7.3921389389236094e+02 25 5.4052323530822662e+02 -6.1259691032241301e+00 -3.8029510931201446e+02 26 -5.3254950892256295e+02 -1.4042444517351362e+03 1.1606884142403708e+03 27 4.2237055885890646e+02 -1.0399968681780449e+02 -2.3114465369390118e+01 28 2.8523045603098865e+01 5.0568023564496150e+02 6.2771096493568189e+02 29 5.5191390894188112e+02 9.7352626190907824e+02 -2.3122415095847888e+01 30 -3.0327485980861775e+02 -2.4995256045088999e+02 -7.3294648144296809e+02 31 -1.4519981131932147e+02 -9.6219346984929666e+02 6.2610179331203494e+02 32 -1.7547266233289340e+03 -6.1208925134474316e+02 -1.7225786789032523e+02 run_vdwl: 8126.15277631246 run_coul: 0 run_stress: ! |2- 3.6512836406529583e+04 3.5682959231644760e+04 3.4412688212733090e+04 5.6189168789619953e+02 -4.2481744530021751e+02 -2.7757612048066875e+02 run_forces: ! |2 1 3.8311178201527433e+01 3.7585505820468711e+02 1.9757405602027163e+02 2 -1.1844938311612083e+02 -4.8043072698138303e+02 2.6367640059751045e+02 3 1.6394272961661386e+01 5.1459709359786723e+02 -2.2410940390911816e+02 4 -1.2123576871167254e+01 5.7230471179061333e+01 -3.6755163706867472e+02 5 1.9019221167642229e+02 5.9188097374321853e+02 2.5937000791455756e+02 6 2.7749005927676421e+02 2.7070305503307355e+02 5.4435429295621354e+01 7 -2.3248100140275361e+02 4.8692460296490543e+02 -9.0300509228150062e+01 8 -4.6217800508481895e+02 -2.4728904225365918e+02 2.4932907579824615e+02 9 1.3410284012343652e+02 -4.5292826338971065e+02 -2.2837675291250525e+02 10 1.4530863161708152e+02 -6.1548549380597433e+02 -4.4351502319677968e+02 11 -1.9905554659594341e+02 -3.4355930770064396e+02 2.6024953200842964e+02 12 2.1297433997392810e+02 -3.1511715502482338e+02 -3.7424526203309866e-01 13 -1.9858682569721475e+02 6.2921524082363902e+01 -1.8923705324648475e+02 14 3.4936578580200410e+02 1.4705518493498607e+02 1.4681698599118531e+02 15 -2.0809244623647587e+02 8.8205393968163733e+01 -1.7752026872007133e+02 16 2.4667648947202176e+02 -4.3646506456558302e+02 1.9509665141012755e+02 17 2.2933295377749585e+02 6.4104261620752402e+02 -1.5109148422049097e+02 18 -5.3873169918198380e+02 -2.1414201422664880e+02 -2.2591007177963209e+02 19 -5.6749230460543106e+02 -2.3262620380132711e+02 1.4653470321239357e+02 20 1.8566973366457049e+02 1.9886588256575189e+02 -2.5638815554492601e+02 21 6.4315092325143985e+02 1.1769325522370505e+02 1.5604863509820984e+02 22 1.0456347574328200e+02 -3.8942876050459893e+02 -1.8071881199705547e+02 23 6.6909907479213288e+01 3.7541449768966976e+02 -4.8604534485920988e+02 24 3.2350923515306033e+02 4.3061844958850537e+02 3.4567879113227701e+02 25 2.9838327588700969e+02 1.1949893200293482e+02 -2.0664284065675889e+02 26 -1.1939442342364117e+02 -4.2106384870953588e+02 4.7864310208661652e+02 27 2.3139600604144573e+02 -1.9507445898605113e+02 -5.7759462960586525e+01 28 -1.5102708891629578e+02 3.2948188463592425e+02 4.0741095434709445e+02 29 1.7422582608172300e+02 4.1663882828588157e+02 8.1276076778261952e-01 30 -1.5395003064183589e+02 -1.7108751552799148e+02 -2.7454144789634580e+02 31 -1.2523565393832897e+02 -5.7496227934490014e+02 3.8415001989069521e+02 32 -7.8115916047207668e+02 -1.3496756908539183e+02 1.4255407887804848e+01 ... Loading
unittest/force-styles/pair_style.cpp +7 −3 Original line number Diff line number Diff line Loading @@ -442,6 +442,8 @@ TEST(PairStyle, plain) double energy = lmp->modify->compute[id]->compute_scalar(); EXPECT_FP_LE_WITH_EPS(pair->eng_vdwl, test_config.run_vdwl, epsilon); EXPECT_FP_LE_WITH_EPS(pair->eng_coul, test_config.run_coul, epsilon); // skip comparing per-atom energy with total energy for "kim" if (std::string("kim") != lmp->force->pair_style) EXPECT_FP_LE_WITH_EPS((pair->eng_vdwl + pair->eng_coul), energy, epsilon); if (print_stats) std::cerr << "run_energy stats, newton on: " << stats << std::endl; Loading Loading @@ -508,6 +510,8 @@ TEST(PairStyle, plain) energy = lmp->modify->compute[id]->compute_scalar(); EXPECT_FP_LE_WITH_EPS(pair->eng_vdwl, test_config.run_vdwl, epsilon); EXPECT_FP_LE_WITH_EPS(pair->eng_coul, test_config.run_coul, epsilon); // skip comparing per-atom energy with total energy for "kim" if (std::string("kim") != lmp->force->pair_style) EXPECT_FP_LE_WITH_EPS((pair->eng_vdwl + pair->eng_coul), energy, epsilon); if (print_stats) std::cerr << "run_energy stats, newton off:" << stats << std::endl; } Loading
unittest/force-styles/tests/atomic-pair-kim_lj.yaml 0 → 100644 +93 −0 Original line number Diff line number Diff line --- lammps_version: 30 Jun 2020 date_generated: Sun Jul 12 17:07:02 202 epsilon: 5e-13 prerequisites: ! | pair kim pre_commands: ! | variable units index real variable newton_pair delete variable newton_pair index on post_commands: ! | velocity all scale 100.0 input_file: in.metal pair_style: kim LennardJones_Ar pair_coeff: ! | * * Ar Ar extract: ! "" natoms: 32 init_vdwl: 9528.03781611796 init_coul: 0 init_stress: ! |2- 4.2681474951103090e+04 4.1812800018462563e+04 3.9208217026718994e+04 2.5418499619653603e+03 -1.1544917751473290e+02 -1.1259648982312006e+03 init_forces: ! |2 1 3.8477182728715426e-01 5.5033627709562847e+02 1.3757773217357678e+02 2 -1.4260003867700922e+02 -5.7915652237933466e+02 3.5917154945930139e+02 3 -3.6202680960964801e+02 1.6691354770667965e+03 -4.4106992572585426e+02 4 1.4022082916544767e+02 -8.2480922394099935e+01 -3.5994323347253754e+02 5 6.4626015888652785e+02 1.2892505014253993e+03 1.9788559724131798e+02 6 3.3508194859885168e+02 1.8043402940560716e+02 -8.9565052985544540e+01 7 -5.8109091709591462e+02 7.7111791246321866e+02 -9.6947026564228267e+01 8 -5.5804483864727388e+02 -4.5631513549786166e+02 4.3037831826946342e+02 9 1.4088620580576526e+02 -3.9802962247519810e+02 -2.2625871587443461e+02 10 -3.8512756480431443e+02 -1.4164312739407196e+03 -9.4744808353760493e+02 11 -2.9088505088331556e+02 -3.6920957225056821e+02 3.3277781801686058e+02 12 3.3832844950695858e+02 -7.6889434933119946e+02 -4.8111513149868941e+01 13 -1.6932063231968829e+02 1.6943264107228632e+02 -3.6697135112878465e+02 14 4.6899110291986017e+02 -1.4554145736387042e+02 6.1215540556395160e+02 15 -2.4236270425276305e+02 2.4325275755740307e+02 -2.0624928206210839e+02 16 8.9413892644044336e+02 -7.5000156342548735e+02 3.1166788829036199e+02 17 3.7941156183711922e+02 1.0852893564649160e+03 -7.3395653864077786e+01 18 -1.3705615181743483e+03 -4.0919510297263855e+02 -6.1451354989631795e+02 19 -1.4558850310561036e+03 -8.3359318129036456e+02 2.9587350146047999e+02 20 1.7522825119880230e+02 1.4576365850454781e+02 -2.7885529748506434e+02 21 1.4183059210086578e+03 4.9872119838800324e+02 3.1829297474750547e+01 22 4.0903287222015699e+01 -5.9301693069673274e+02 -1.1490870247335231e+02 23 5.2199782475158986e+02 1.1603374432486421e+03 -6.6705844700018827e+02 24 1.2501859210183773e+03 8.9819327307267952e+02 7.3921389389236094e+02 25 5.4052323530822662e+02 -6.1259691032241301e+00 -3.8029510931201446e+02 26 -5.3254950892256295e+02 -1.4042444517351362e+03 1.1606884142403708e+03 27 4.2237055885890646e+02 -1.0399968681780449e+02 -2.3114465369390118e+01 28 2.8523045603098865e+01 5.0568023564496150e+02 6.2771096493568189e+02 29 5.5191390894188112e+02 9.7352626190907824e+02 -2.3122415095847888e+01 30 -3.0327485980861775e+02 -2.4995256045088999e+02 -7.3294648144296809e+02 31 -1.4519981131932147e+02 -9.6219346984929666e+02 6.2610179331203494e+02 32 -1.7547266233289340e+03 -6.1208925134474316e+02 -1.7225786789032523e+02 run_vdwl: 8126.15277631246 run_coul: 0 run_stress: ! |2- 3.6512836406529583e+04 3.5682959231644760e+04 3.4412688212733090e+04 5.6189168789619953e+02 -4.2481744530021751e+02 -2.7757612048066875e+02 run_forces: ! |2 1 3.8311178201527433e+01 3.7585505820468711e+02 1.9757405602027163e+02 2 -1.1844938311612083e+02 -4.8043072698138303e+02 2.6367640059751045e+02 3 1.6394272961661386e+01 5.1459709359786723e+02 -2.2410940390911816e+02 4 -1.2123576871167254e+01 5.7230471179061333e+01 -3.6755163706867472e+02 5 1.9019221167642229e+02 5.9188097374321853e+02 2.5937000791455756e+02 6 2.7749005927676421e+02 2.7070305503307355e+02 5.4435429295621354e+01 7 -2.3248100140275361e+02 4.8692460296490543e+02 -9.0300509228150062e+01 8 -4.6217800508481895e+02 -2.4728904225365918e+02 2.4932907579824615e+02 9 1.3410284012343652e+02 -4.5292826338971065e+02 -2.2837675291250525e+02 10 1.4530863161708152e+02 -6.1548549380597433e+02 -4.4351502319677968e+02 11 -1.9905554659594341e+02 -3.4355930770064396e+02 2.6024953200842964e+02 12 2.1297433997392810e+02 -3.1511715502482338e+02 -3.7424526203309866e-01 13 -1.9858682569721475e+02 6.2921524082363902e+01 -1.8923705324648475e+02 14 3.4936578580200410e+02 1.4705518493498607e+02 1.4681698599118531e+02 15 -2.0809244623647587e+02 8.8205393968163733e+01 -1.7752026872007133e+02 16 2.4667648947202176e+02 -4.3646506456558302e+02 1.9509665141012755e+02 17 2.2933295377749585e+02 6.4104261620752402e+02 -1.5109148422049097e+02 18 -5.3873169918198380e+02 -2.1414201422664880e+02 -2.2591007177963209e+02 19 -5.6749230460543106e+02 -2.3262620380132711e+02 1.4653470321239357e+02 20 1.8566973366457049e+02 1.9886588256575189e+02 -2.5638815554492601e+02 21 6.4315092325143985e+02 1.1769325522370505e+02 1.5604863509820984e+02 22 1.0456347574328200e+02 -3.8942876050459893e+02 -1.8071881199705547e+02 23 6.6909907479213288e+01 3.7541449768966976e+02 -4.8604534485920988e+02 24 3.2350923515306033e+02 4.3061844958850537e+02 3.4567879113227701e+02 25 2.9838327588700969e+02 1.1949893200293482e+02 -2.0664284065675889e+02 26 -1.1939442342364117e+02 -4.2106384870953588e+02 4.7864310208661652e+02 27 2.3139600604144573e+02 -1.9507445898605113e+02 -5.7759462960586525e+01 28 -1.5102708891629578e+02 3.2948188463592425e+02 4.0741095434709445e+02 29 1.7422582608172300e+02 4.1663882828588157e+02 8.1276076778261952e-01 30 -1.5395003064183589e+02 -1.7108751552799148e+02 -2.7454144789634580e+02 31 -1.2523565393832897e+02 -5.7496227934490014e+02 3.8415001989069521e+02 32 -7.8115916047207668e+02 -1.3496756908539183e+02 1.4255407887804848e+01 ...
