diff --git a/unittest/force-styles/tests/mol-pair-coul_cut_dielectric.yaml b/unittest/force-styles/tests/mol-pair-coul_cut_dielectric.yaml index 0ddab495f0..57e65439f0 100644 --- a/unittest/force-styles/tests/mol-pair-coul_cut_dielectric.yaml +++ b/unittest/force-styles/tests/mol-pair-coul_cut_dielectric.yaml @@ -1,6 +1,6 @@ --- lammps_version: 3 Aug 2022 -date_generated: Fri Aug 19 17:21:22 2022 +date_generated: Fri Aug 26 05:35:35 2022 epsilon: 1e-13 skip_tests: single prerequisites: ! | @@ -22,7 +22,7 @@ extract: ! | cut_coul 2 natoms: 29 init_vdwl: 0 -init_coul: -3.2541441161995337 +init_coul: -1.6270720580997668 init_stress: ! |- -3.5713714207793740e-01 -2.8078935505683300e-01 -9.8914556096499673e-01 -7.2262043240913010e-02 -1.2264220430160128e-01 4.5748472823212968e-02 init_forces: ! |2 @@ -56,7 +56,7 @@ init_forces: ! |2 28 9.3967890617017130e-02 -7.7834513810279476e-02 6.4029117642704053e-02 29 -2.2480005763165722e-02 -1.0559672149328110e-01 1.2773655773676701e-03 run_vdwl: 0 -run_coul: -3.2559688676881238 +run_coul: -1.6279844338440619 run_stress: ! |- -3.5884511139918063e-01 -2.8085342226235194e-01 -9.8828590018252904e-01 -7.2896447086299665e-02 -1.2402649890512296e-01 4.4478009742746086e-02 run_forces: ! |2 diff --git a/unittest/force-styles/tests/mol-pair-coul_long_dielectric.yaml b/unittest/force-styles/tests/mol-pair-coul_long_dielectric.yaml index 79a1055e06..24bca48cbc 100644 --- a/unittest/force-styles/tests/mol-pair-coul_long_dielectric.yaml +++ b/unittest/force-styles/tests/mol-pair-coul_long_dielectric.yaml @@ -1,6 +1,6 @@ --- lammps_version: 3 Aug 2022 -date_generated: Fri Aug 19 21:54:26 2022 +date_generated: Fri Aug 26 05:35:35 2022 epsilon: 2e-13 skip_tests: single prerequisites: ! | @@ -22,7 +22,7 @@ extract: ! | cut_coul 0 natoms: 29 init_vdwl: 0 -init_coul: -29.71221971477267 +init_coul: -14.708394739954706 init_stress: ! |- -4.4682500146741150e-01 -8.6047509216713802e-01 -6.4553825218803396e-01 1.0922786061031881e-01 -7.4123098855941677e-02 1.7858417444213548e-01 init_forces: ! |2 @@ -56,7 +56,7 @@ init_forces: ! |2 28 7.9094836612276023e-02 -9.1920739351317601e-02 7.0131183449478468e-02 29 -2.8350621313942739e-02 -1.1253496829002332e-01 6.0979130852948926e-03 run_vdwl: 0 -run_coul: -29.731251273115138 +run_coul: -14.71783473652635 run_stress: ! |- -4.4852030899131468e-01 -8.6065441058496217e-01 -6.4453725069726198e-01 1.0854806534578959e-01 -7.5572045511376917e-02 1.7722268039484407e-01 run_forces: ! |2 diff --git a/unittest/force-styles/tests/mol-pair-coul_table_dielectric.yaml b/unittest/force-styles/tests/mol-pair-coul_table_dielectric.yaml index 9ae7e55b01..6392e1bd98 100644 --- a/unittest/force-styles/tests/mol-pair-coul_table_dielectric.yaml +++ b/unittest/force-styles/tests/mol-pair-coul_table_dielectric.yaml @@ -1,6 +1,6 @@ --- lammps_version: 3 Aug 2022 -date_generated: Fri Aug 19 21:54:26 2022 +date_generated: Fri Aug 26 05:35:35 2022 epsilon: 2e-13 skip_tests: single prerequisites: ! | @@ -22,7 +22,7 @@ extract: ! | cut_coul 0 natoms: 29 init_vdwl: 0 -init_coul: -29.712219961745827 +init_coul: -14.7083948637962 init_stress: ! |- -4.4682508269949711e-01 -8.6047516792273337e-01 -6.4553822845944653e-01 1.0922781028842499e-01 -7.4123017150187404e-02 1.7858412765344503e-01 init_forces: ! |2 @@ -56,7 +56,7 @@ init_forces: ! |2 28 7.9094841692925605e-02 -9.1920737966984523e-02 7.0131188951262580e-02 29 -2.8350626818352681e-02 -1.1253496430752330e-01 6.0979008985069527e-03 run_vdwl: 0 -run_coul: -29.731251615764826 +run_coul: -14.717834907673769 run_stress: ! |- -4.4852039779927910e-01 -8.6065450321623227e-01 -6.4453713992354955e-01 1.0854804314076133e-01 -7.5571991730931015e-02 1.7722268826576129e-01 run_forces: ! |2 diff --git a/unittest/force-styles/tests/mol-pair-lj_cut_coul_cut_dielectric.yaml b/unittest/force-styles/tests/mol-pair-lj_cut_coul_cut_dielectric.yaml index d86c4d767e..a7c870f715 100644 --- a/unittest/force-styles/tests/mol-pair-lj_cut_coul_cut_dielectric.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_cut_coul_cut_dielectric.yaml @@ -1,6 +1,6 @@ --- lammps_version: 3 Aug 2022 -date_generated: Fri Aug 19 17:21:22 2022 +date_generated: Fri Aug 26 05:35:35 2022 epsilon: 2e-13 skip_tests: single prerequisites: ! | @@ -24,7 +24,7 @@ extract: ! | cut_coul 2 natoms: 29 init_vdwl: 749.2372261744107 -init_coul: -4.434594305995983 +init_coul: -2.2172971529979915 init_stress: ! |2- 2.1789192047888478e+03 2.1983835289983535e+03 4.6649142105125075e+03 -7.5957971667789798e+02 2.4613875798212753e+01 6.6661752907962341e+02 init_forces: ! |2 @@ -58,7 +58,7 @@ init_forces: ! |2 28 -1.8032886976019998e+02 7.7442061025399042e+01 -1.2199865251972031e+02 29 1.2858865665314352e+02 1.4941984445229608e+02 3.1232078244627552e+01 run_vdwl: 719.4458960925226 -run_coul: -4.431315500339 +run_coul: -2.2156577501695 run_stress: ! |2- 2.1325579099546176e+03 2.1542650125586251e+03 4.3971837937097562e+03 -7.3874465321305388e+02 4.1609142199222184e+01 6.2797707893710958e+02 run_forces: ! |2 diff --git a/unittest/force-styles/tests/mol-pair-lj_cut_coul_debye_dielectric.yaml b/unittest/force-styles/tests/mol-pair-lj_cut_coul_debye_dielectric.yaml index 5a4d0c3c94..3d1171bd2f 100644 --- a/unittest/force-styles/tests/mol-pair-lj_cut_coul_debye_dielectric.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_cut_coul_debye_dielectric.yaml @@ -1,6 +1,6 @@ --- lammps_version: 3 Aug 2022 -date_generated: Fri Aug 19 17:21:22 2022 +date_generated: Fri Aug 26 05:35:35 2022 epsilon: 5e-14 skip_tests: single prerequisites: ! | @@ -24,7 +24,7 @@ extract: ! | cut_coul 2 natoms: 29 init_vdwl: 749.2372261744107 -init_coul: -0.907683098422594 +init_coul: -0.453841549211297 init_stress: ! |2- 2.1790428027393864e+03 2.1985673111225965e+03 4.6649946116134061e+03 -7.5966836897522296e+02 2.4669597896456729e+01 6.6656390314795749e+02 init_forces: ! |2 @@ -58,7 +58,7 @@ init_forces: ! |2 28 -1.8034484450981202e+02 7.7484602679937353e+01 -1.2201795083491248e+02 29 1.2856273071478316e+02 1.4944646662042760e+02 3.1210545803020260e+01 run_vdwl: 719.4454512689834 -run_coul: -0.904794229570553 +run_coul: -0.4523971147852765 run_stress: ! |2- 2.1326803818980479e+03 2.1544487279657633e+03 4.3972610198322627e+03 -7.3883316594752262e+02 4.1663294159898854e+01 6.2792366267583293e+02 run_forces: ! |2 diff --git a/unittest/force-styles/tests/mol-pair-lj_cut_coul_long_dielectric.yaml b/unittest/force-styles/tests/mol-pair-lj_cut_coul_long_dielectric.yaml index f9be97541f..cdff57e729 100644 --- a/unittest/force-styles/tests/mol-pair-lj_cut_coul_long_dielectric.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_cut_coul_long_dielectric.yaml @@ -1,6 +1,6 @@ --- lammps_version: 3 Aug 2022 -date_generated: Fri Aug 19 21:59:14 2022 +date_generated: Fri Aug 26 05:35:35 2022 epsilon: 7.5e-14 skip_tests: single prerequisites: ! | @@ -29,7 +29,7 @@ extract: ! | cut_coul 0 natoms: 29 init_vdwl: 749.2383389865666 -init_coul: -29.71221971477267 +init_coul: -14.708394739954706 init_stress: ! |2- 2.1789400433718470e+03 2.1980397146355749e+03 4.6647550140640496e+03 -7.5945564545716627e+02 2.4676533122149131e+01 6.6669814022299795e+02 init_forces: ! |2 @@ -63,7 +63,7 @@ init_forces: ! |2 28 -1.8033407202947618e+02 7.7442136418510415e+01 -1.2199948575756908e+02 29 1.2858227699351801e+02 1.4941463786888403e+02 3.1222136998646921e+01 run_vdwl: 719.4470396574956 -run_coul: -29.65319009326001 +run_coul: -14.67912401921343 run_stress: ! |2- 2.1325789705936331e+03 2.1539215471342845e+03 4.3970250900481042e+03 -7.3862011690601412e+02 4.1671588676557640e+01 6.2805766457360596e+02 run_forces: ! |2 diff --git a/unittest/force-styles/tests/mol-pair-lj_cut_coul_msm_dielectric.yaml b/unittest/force-styles/tests/mol-pair-lj_cut_coul_msm_dielectric.yaml index 7be0a2bb02..05286d5c3e 100644 --- a/unittest/force-styles/tests/mol-pair-lj_cut_coul_msm_dielectric.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_cut_coul_msm_dielectric.yaml @@ -1,6 +1,6 @@ --- lammps_version: 3 Aug 2022 -date_generated: Fri Aug 19 17:21:23 2022 +date_generated: Fri Aug 26 05:35:35 2022 epsilon: 7.5e-14 skip_tests: gpu single prerequisites: ! | @@ -30,7 +30,7 @@ extract: ! | cut_coul 0 natoms: 29 init_vdwl: 749.2346094132243 -init_coul: -29.70925961533066 +init_coul: -14.706914690233697 init_stress: ! |2- 2.1789612031842807e+03 2.1981152381312972e+03 4.6646680277585247e+03 -7.5946779142985656e+02 2.4645422189075937e+01 6.6671392029405706e+02 init_forces: ! |2 @@ -64,7 +64,7 @@ init_forces: ! |2 28 -1.8033164344153488e+02 7.7445219361580357e+01 -1.2200009551333871e+02 29 1.2858166873380662e+02 1.4941176346490306e+02 3.1224961137337743e+01 run_vdwl: 719.4432950773695 -run_coul: -29.65032529047218 +run_coul: -14.677691617615784 run_stress: ! |2- 2.1325998460373276e+03 2.1539968508015713e+03 4.3969380677052832e+03 -7.3863226882661615e+02 4.1640490950223843e+01 6.2807365617309108e+02 run_forces: ! |2 diff --git a/unittest/force-styles/tests/mol-pair-lj_cut_coul_table_dielectric.yaml b/unittest/force-styles/tests/mol-pair-lj_cut_coul_table_dielectric.yaml index 16a6182668..47c0ea3e82 100644 --- a/unittest/force-styles/tests/mol-pair-lj_cut_coul_table_dielectric.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_cut_coul_table_dielectric.yaml @@ -1,6 +1,6 @@ --- lammps_version: 3 Aug 2022 -date_generated: Fri Aug 19 22:23:19 2022 +date_generated: Fri Aug 26 05:35:35 2022 epsilon: 7.5e-14 skip_tests: single prerequisites: ! | @@ -29,7 +29,7 @@ extract: ! | cut_coul 0 natoms: 29 init_vdwl: 749.2383389865666 -init_coul: -29.712219961745827 +init_coul: -14.7083948637962 init_stress: ! |2- 2.1789400432906150e+03 2.1980397145598190e+03 4.6647550140877775e+03 -7.5945564550748713e+02 2.4676533203855477e+01 6.6669814017620854e+02 init_forces: ! |2 @@ -63,7 +63,7 @@ init_forces: ! |2 28 -1.8033407202439554e+02 7.7442136419894737e+01 -1.2199948575206730e+02 29 1.2858227698801358e+02 1.4941463787286654e+02 3.1222136986460132e+01 run_vdwl: 719.4470396574953 -run_coul: -29.653190561072687 +run_coul: -14.679124253243254 run_stress: ! |2- 2.1325789704593140e+03 2.1539215469678184e+03 4.3970250900325609e+03 -7.3862011690475572e+02 4.1671588718552556e+01 6.2805766449371924e+02 run_forces: ! |2 diff --git a/unittest/force-styles/tests/mol-pair-lj_long_coul_long_dielectric.yaml b/unittest/force-styles/tests/mol-pair-lj_long_coul_long_dielectric.yaml index 92cddfbcfc..4d6d897205 100644 --- a/unittest/force-styles/tests/mol-pair-lj_long_coul_long_dielectric.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_long_coul_long_dielectric.yaml @@ -1,6 +1,6 @@ --- lammps_version: 3 Aug 2022 -date_generated: Fri Aug 19 17:21:23 2022 +date_generated: Fri Aug 26 05:35:36 2022 epsilon: 2.5e-09 skip_tests: single prerequisites: ! | @@ -32,7 +32,7 @@ extract: ! | cut_coul 0 natoms: 29 init_vdwl: 749.2372263849394 -init_coul: -25.824374943909504 +init_coul: -12.764472354523122 init_stress: ! |2- 2.1789896124191414e+03 2.1981530585237952e+03 4.6647324596388034e+03 -7.5948722849527769e+02 2.4637932651155779e+01 6.6668980660846535e+02 init_forces: ! |2 @@ -66,7 +66,7 @@ init_forces: ! |2 28 -1.8033786288346673e+02 7.7460473243539269e+01 -1.2200797020049274e+02 29 1.2857721190478520e+02 1.4942614571460496e+02 3.1218045251445680e+01 run_vdwl: 719.4456731444792 -run_coul: -25.76570293224262 +run_coul: -12.735380452239427 run_stress: ! |2- 2.1326277434189610e+03 2.1540343134567347e+03 4.3970009687048478e+03 -7.3865219002148149e+02 4.1632846446227049e+01 6.2804905206522301e+02 run_forces: ! |2