Loading unittest/force-styles/tests/atomic-pair-born.yaml 0 → 100644 +89 −0 Original line number Diff line number Diff line --- lammps_version: 21 Jul 2020 date_generated: Thu Jul 30 03:30:06 202 epsilon: 5e-13 prerequisites: ! | pair born pre_commands: ! "" post_commands: ! "" input_file: in.metal pair_style: born 8.0 pair_coeff: ! | * * 6.08 0.317 2.340 24.18 11.51 extract: ! "" natoms: 32 init_vdwl: 836.893711811487 init_coul: 0 init_stress: ! |2- 2.1907762159508770e+03 2.1533146615415390e+03 2.1384803888060319e+03 3.1458958046100697e+01 -5.2331768978302460e+00 -1.2410855173406260e+01 init_forces: ! |2 1 6.1952278656609625e+00 1.6628887543469570e+01 2.3406241273969628e+00 2 -7.1498478250272974e+00 -1.9650729468423989e+01 1.3392331597463706e+01 3 -8.4302759991532952e+00 4.5935465074977714e+01 -1.1339628764311961e+01 4 6.6013347699419995e+00 -2.2770126898611998e+00 -1.4793531675390774e+01 5 8.8132464681297229e+00 3.2091565756514420e+01 1.0510805603350610e+01 6 1.0484038408463748e+01 9.4085458810652689e+00 -1.1561120732403498e+00 7 -1.4142880457618997e+01 2.1179702223374814e+01 -1.6277650983857441e+00 8 -1.6212550653790164e+01 -1.5776737518534750e+01 8.2546279217585035e+00 9 2.2842749772666266e+00 -1.5405998927734670e+01 -6.1169286615136649e+00 10 -5.6088561559285921e+00 -2.9980200955395699e+01 -2.8361114533155039e+01 11 -1.0796936404967482e+01 -1.4085775254255909e+01 1.0322820000470387e+01 12 4.9935473695250936e+00 -2.0508984017848242e+01 -3.9212800338387188e-01 13 -3.8342965060925644e+00 5.8453344255223003e+00 -1.1781310586322938e+01 14 1.2960559403161112e+01 -5.7879190752621907e+00 1.6324972340830911e+01 15 -7.5631698457336611e+00 7.5962132139231553e+00 -7.5008652746855180e+00 16 2.7227909176641056e+01 -2.2159697717922022e+01 9.0018115646343890e+00 17 9.6743623705665449e+00 3.1763667293227797e+01 1.7437438229370321e+00 18 -3.3175129754412701e+01 -5.7620879906320663e+00 -1.6758037406277673e+01 19 -3.4363169461589663e+01 -1.6361294228706516e+01 9.5257528857146188e+00 20 6.3606452908246656e+00 4.8320683138296658e+00 -7.1004418004298362e+00 21 3.7194448979025765e+01 1.0842684015015067e+01 3.9593216918575974e-01 22 4.0813085193467058e-01 -2.1849731691352865e+01 -1.5393240154689587e+00 23 9.0194539312342243e+00 2.7646519773287814e+01 -1.8893395925821068e+01 24 2.7633552340313585e+01 2.1176334996344043e+01 1.9050374400981202e+01 25 1.8215010599705714e+01 7.8343723407555865e-01 -1.1516192459397450e+01 26 -9.6728258529328315e+00 -3.3921248222992517e+01 2.9174727715069260e+01 27 1.0237099691004113e+01 1.1774417628369038e+00 9.0059613217903767e-01 28 5.7207612737003188e+00 1.2091973176094161e+01 1.6885831883966489e+01 29 8.0920152886696819e+00 2.3976025150348377e+01 -1.0543989422319544e+00 30 -1.2005631838887281e+01 -6.4092999695138637e+00 -1.9850411539058847e+01 31 -5.5566952298732328e+00 -2.8420402803389738e+01 1.7818115115845121e+01 32 -4.3603353069761802e+01 -1.4618745302080386e+01 -5.8614805227083417e+00 run_vdwl: 808.581991307929 run_coul: 0 run_stress: ! |2- 2.1352577876164714e+03 2.1048336346087822e+03 2.0866093207888316e+03 1.6710708502154183e+01 -7.2805172515122214e+00 -5.1007546794256298e+00 run_forces: ! |2 1 4.3996728759831116e+00 1.3617808952853350e+01 3.9365269387608910e+00 2 -5.8870109187129227e+00 -1.6653786974892565e+01 1.0458442718468866e+01 3 -2.5384607642764081e+00 2.7976453386304165e+01 -7.9538384346985778e+00 4 2.6011652570379979e+00 3.4444982822291809e-01 -1.4078044299688214e+01 5 6.2739400167978490e+00 2.3321353952206238e+01 9.8524679762955127e+00 6 9.7615972917437634e+00 9.8314066166309821e+00 9.1579317972042351e-01 7 -8.4994423410616129e+00 1.7133945132359301e+01 -2.1335415687539081e+00 8 -1.4401879593786829e+01 -1.0717410919398073e+01 6.2772265942246497e+00 9 2.4581092844990748e+00 -1.5139809581001368e+01 -6.0486224458444502e+00 10 5.7295535185278368e-01 -2.2473696014663325e+01 -1.8469640259236243e+01 11 -8.3438231201666824e+00 -1.1773385047512056e+01 8.0911869578298905e+00 12 5.6018202198927955e+00 -1.3190833667603776e+01 3.2425752936252150e-01 13 -5.1665403937031575e+00 3.8641569820964516e+00 -8.0278457568777704e+00 14 1.1059028830337486e+01 -3.5867141219142817e-01 8.3359673389637585e+00 15 -7.0225257033738311e+00 3.4315031664638429e+00 -5.9505539807290697e+00 16 1.5086691796848593e+01 -1.7105542466895855e+01 6.8923022058483863e+00 17 7.7552246185118392e+00 2.3712928096926632e+01 -1.1565629751691666e+00 18 -2.2415417000611026e+01 -5.6849910964810348e+00 -1.0167777125296530e+01 19 -2.2914820778853272e+01 -9.2271207471412673e+00 6.1677237945523231e+00 20 6.5866441066676380e+00 6.2266458578595580e+00 -6.7918108679194686e+00 21 2.5378769975471076e+01 6.5502175694342872e+00 2.7113928300966954e+00 22 1.4722121850540351e+00 -1.6174770388907241e+01 -3.6146790093186110e+00 23 3.9177677709068743e+00 1.6640247776368867e+01 -1.5217886244976798e+01 24 1.6292888686152281e+01 1.6539457853286358e+01 1.3246494291709737e+01 25 1.2399183978889422e+01 2.2450939828300065e+00 -8.4542270100046313e+00 26 -5.5487323330521612e+00 -2.0228255850187249e+01 1.8528693239502584e+01 27 7.5279483917695700e+00 -3.0072122179470506e+00 6.9304022265424459e-01 28 -3.8508457491974468e-01 9.5889969664907753e+00 1.3098728886480401e+01 29 5.7371217847825058e+00 1.5830079463104170e+01 -9.7700534543667272e-01 30 -7.4069396659644475e+00 -5.7323481111133043e+00 -1.2021778057070120e+01 31 -3.9192345419264893e+00 -2.1509286285601934e+01 1.3203747851309895e+01 32 -3.0432830692790130e+01 -7.8776248019003354e+00 -1.6701791747605144e+00 ... Loading
unittest/force-styles/tests/atomic-pair-born.yaml 0 → 100644 +89 −0 Original line number Diff line number Diff line --- lammps_version: 21 Jul 2020 date_generated: Thu Jul 30 03:30:06 202 epsilon: 5e-13 prerequisites: ! | pair born pre_commands: ! "" post_commands: ! "" input_file: in.metal pair_style: born 8.0 pair_coeff: ! | * * 6.08 0.317 2.340 24.18 11.51 extract: ! "" natoms: 32 init_vdwl: 836.893711811487 init_coul: 0 init_stress: ! |2- 2.1907762159508770e+03 2.1533146615415390e+03 2.1384803888060319e+03 3.1458958046100697e+01 -5.2331768978302460e+00 -1.2410855173406260e+01 init_forces: ! |2 1 6.1952278656609625e+00 1.6628887543469570e+01 2.3406241273969628e+00 2 -7.1498478250272974e+00 -1.9650729468423989e+01 1.3392331597463706e+01 3 -8.4302759991532952e+00 4.5935465074977714e+01 -1.1339628764311961e+01 4 6.6013347699419995e+00 -2.2770126898611998e+00 -1.4793531675390774e+01 5 8.8132464681297229e+00 3.2091565756514420e+01 1.0510805603350610e+01 6 1.0484038408463748e+01 9.4085458810652689e+00 -1.1561120732403498e+00 7 -1.4142880457618997e+01 2.1179702223374814e+01 -1.6277650983857441e+00 8 -1.6212550653790164e+01 -1.5776737518534750e+01 8.2546279217585035e+00 9 2.2842749772666266e+00 -1.5405998927734670e+01 -6.1169286615136649e+00 10 -5.6088561559285921e+00 -2.9980200955395699e+01 -2.8361114533155039e+01 11 -1.0796936404967482e+01 -1.4085775254255909e+01 1.0322820000470387e+01 12 4.9935473695250936e+00 -2.0508984017848242e+01 -3.9212800338387188e-01 13 -3.8342965060925644e+00 5.8453344255223003e+00 -1.1781310586322938e+01 14 1.2960559403161112e+01 -5.7879190752621907e+00 1.6324972340830911e+01 15 -7.5631698457336611e+00 7.5962132139231553e+00 -7.5008652746855180e+00 16 2.7227909176641056e+01 -2.2159697717922022e+01 9.0018115646343890e+00 17 9.6743623705665449e+00 3.1763667293227797e+01 1.7437438229370321e+00 18 -3.3175129754412701e+01 -5.7620879906320663e+00 -1.6758037406277673e+01 19 -3.4363169461589663e+01 -1.6361294228706516e+01 9.5257528857146188e+00 20 6.3606452908246656e+00 4.8320683138296658e+00 -7.1004418004298362e+00 21 3.7194448979025765e+01 1.0842684015015067e+01 3.9593216918575974e-01 22 4.0813085193467058e-01 -2.1849731691352865e+01 -1.5393240154689587e+00 23 9.0194539312342243e+00 2.7646519773287814e+01 -1.8893395925821068e+01 24 2.7633552340313585e+01 2.1176334996344043e+01 1.9050374400981202e+01 25 1.8215010599705714e+01 7.8343723407555865e-01 -1.1516192459397450e+01 26 -9.6728258529328315e+00 -3.3921248222992517e+01 2.9174727715069260e+01 27 1.0237099691004113e+01 1.1774417628369038e+00 9.0059613217903767e-01 28 5.7207612737003188e+00 1.2091973176094161e+01 1.6885831883966489e+01 29 8.0920152886696819e+00 2.3976025150348377e+01 -1.0543989422319544e+00 30 -1.2005631838887281e+01 -6.4092999695138637e+00 -1.9850411539058847e+01 31 -5.5566952298732328e+00 -2.8420402803389738e+01 1.7818115115845121e+01 32 -4.3603353069761802e+01 -1.4618745302080386e+01 -5.8614805227083417e+00 run_vdwl: 808.581991307929 run_coul: 0 run_stress: ! |2- 2.1352577876164714e+03 2.1048336346087822e+03 2.0866093207888316e+03 1.6710708502154183e+01 -7.2805172515122214e+00 -5.1007546794256298e+00 run_forces: ! |2 1 4.3996728759831116e+00 1.3617808952853350e+01 3.9365269387608910e+00 2 -5.8870109187129227e+00 -1.6653786974892565e+01 1.0458442718468866e+01 3 -2.5384607642764081e+00 2.7976453386304165e+01 -7.9538384346985778e+00 4 2.6011652570379979e+00 3.4444982822291809e-01 -1.4078044299688214e+01 5 6.2739400167978490e+00 2.3321353952206238e+01 9.8524679762955127e+00 6 9.7615972917437634e+00 9.8314066166309821e+00 9.1579317972042351e-01 7 -8.4994423410616129e+00 1.7133945132359301e+01 -2.1335415687539081e+00 8 -1.4401879593786829e+01 -1.0717410919398073e+01 6.2772265942246497e+00 9 2.4581092844990748e+00 -1.5139809581001368e+01 -6.0486224458444502e+00 10 5.7295535185278368e-01 -2.2473696014663325e+01 -1.8469640259236243e+01 11 -8.3438231201666824e+00 -1.1773385047512056e+01 8.0911869578298905e+00 12 5.6018202198927955e+00 -1.3190833667603776e+01 3.2425752936252150e-01 13 -5.1665403937031575e+00 3.8641569820964516e+00 -8.0278457568777704e+00 14 1.1059028830337486e+01 -3.5867141219142817e-01 8.3359673389637585e+00 15 -7.0225257033738311e+00 3.4315031664638429e+00 -5.9505539807290697e+00 16 1.5086691796848593e+01 -1.7105542466895855e+01 6.8923022058483863e+00 17 7.7552246185118392e+00 2.3712928096926632e+01 -1.1565629751691666e+00 18 -2.2415417000611026e+01 -5.6849910964810348e+00 -1.0167777125296530e+01 19 -2.2914820778853272e+01 -9.2271207471412673e+00 6.1677237945523231e+00 20 6.5866441066676380e+00 6.2266458578595580e+00 -6.7918108679194686e+00 21 2.5378769975471076e+01 6.5502175694342872e+00 2.7113928300966954e+00 22 1.4722121850540351e+00 -1.6174770388907241e+01 -3.6146790093186110e+00 23 3.9177677709068743e+00 1.6640247776368867e+01 -1.5217886244976798e+01 24 1.6292888686152281e+01 1.6539457853286358e+01 1.3246494291709737e+01 25 1.2399183978889422e+01 2.2450939828300065e+00 -8.4542270100046313e+00 26 -5.5487323330521612e+00 -2.0228255850187249e+01 1.8528693239502584e+01 27 7.5279483917695700e+00 -3.0072122179470506e+00 6.9304022265424459e-01 28 -3.8508457491974468e-01 9.5889969664907753e+00 1.3098728886480401e+01 29 5.7371217847825058e+00 1.5830079463104170e+01 -9.7700534543667272e-01 30 -7.4069396659644475e+00 -5.7323481111133043e+00 -1.2021778057070120e+01 31 -3.9192345419264893e+00 -2.1509286285601934e+01 1.3203747851309895e+01 32 -3.0432830692790130e+01 -7.8776248019003354e+00 -1.6701791747605144e+00 ...
