Loading unittest/force-styles/tests/atomic-pair-eam_cd_old.yaml 0 → 100644 +90 −0 Original line number Diff line number Diff line --- lammps_version: 5 May 2020 date_generated: Thu May 28 06:23:01 202 epsilon: 5e-12 prerequisites: ! | pair eam/cd/old pre_commands: ! "" post_commands: ! | change_box all x final 0 10 y final 0 10 z final 0 10 input_file: in.metal pair_style: eam/cd/old pair_coeff: ! | * * FeCr.cdeam Fe Cr extract: ! "" natoms: 32 init_vdwl: -77.3566448928927 init_coul: 0 init_stress: ! |2- 2.9405509133096274e+01 2.9077568336065784e+01 2.2113739361139935e+01 7.8904933627522267e+00 -9.3663625990408816e-01 8.1130320719355153e-01 init_forces: ! |2 8 -2.4395655011794004e-01 -1.5333218084741596e+00 -5.5245484545491697e-01 11 -7.8706069939087697e-01 -6.3256079782490671e-01 5.4125643283892681e-02 13 5.1518155226706963e-01 6.8274677994766197e-01 -4.2850986846545980e-01 18 -3.9256582801572564e+00 -1.5618588551742114e+00 -1.9139821131009855e+00 29 1.4999378064208269e+00 3.4792718713414832e+00 -3.6648974322266664e-01 4 4.2464232689549453e-01 -9.7164204677538535e-01 -9.7219077261848585e-01 9 -4.1883835783416828e-01 -2.9640623407730660e-01 -9.3659089760684641e-02 15 -7.7638636434137465e-01 1.5329378947070542e+00 -1.1035208637789840e+00 22 -2.8700086895519467e-01 -2.0643765194685284e+00 8.5229634089584366e-02 25 2.5743829864820831e+00 1.5066523137107746e+00 -1.2624906599123387e-01 3 -9.0726681299683187e-01 1.0619426753822845e+00 -5.8362819906686325e-01 10 -2.7746664677947930e-01 -9.9414875982860917e-02 -6.9345163681304967e-01 16 2.3481539742343385e+00 -1.1310953819765714e+00 -8.5356283146096967e-01 21 1.5363256394734701e+00 1.8113878750853332e+00 1.1372797726733304e+00 26 -1.5263877243918971e+00 -1.6426898707601700e+00 1.0185360426954311e+00 7 -1.0984506174307791e+00 1.2895286552767053e+00 -5.4447897480978547e-01 12 1.6057913185256654e+00 -9.4698230673325845e-01 -5.8571244556639712e-01 17 4.6309553650227248e-01 1.9577141871283613e-01 9.4588389196297584e-01 30 -4.8103274177570204e-01 6.7765823339012321e-01 -7.2776907743413610e-01 2 -9.6746966328518896e-02 -2.0660058647238458e-01 5.1376678118360786e-01 19 -2.4660378601709181e+00 -3.1428997639171015e+00 3.6929505266594292e-01 24 4.6125255774631988e+00 2.0934708458658551e+00 2.3354130173781136e+00 27 1.6537006967519022e-01 4.0030582114974539e-01 7.6202897807556333e-02 6 -5.5673454781795384e-01 6.4352466176927337e-01 -5.0416324732898266e-01 20 5.3753132262499415e-01 -4.8016263425435718e-01 3.2102890572308612e-01 31 -8.5335875768564051e-01 -1.3518208677019026e+00 2.4663641279666662e+00 5 -7.4639221870381012e-01 5.6748273743689703e-01 5.0398965766459269e-01 28 -3.3427836201448913e-01 2.2430792656431101e-01 1.1564659047727996e-01 32 -2.6142628689137353e+00 -1.5189868845729886e+00 -6.7390297673000232e-01 1 3.7750702521380647e-01 -1.2775122604877289e-02 -2.3192012230744505e-01 14 4.9905260884493080e-01 -4.3548863736972288e-01 1.3704420563876023e+00 23 1.2378195011832249e+00 1.8620934838003551e+00 -3.5755819804861416e-01 run_vdwl: -77.5908146669562 run_coul: 0 run_stress: ! |2- 2.8485191578893058e+01 2.8198695634641155e+01 2.1600480977108983e+01 7.4831961344053015e+00 -1.0657036014691093e+00 8.1083296213634959e-01 run_forces: ! |2 8 -2.6687662328951439e-01 -1.5323983128806480e+00 -5.3650003340444363e-01 11 -7.6894416406912669e-01 -6.3558503412677736e-01 3.8197957557271150e-02 13 5.0470405196269419e-01 6.8947168162484451e-01 -4.2691120946149397e-01 18 -3.6854522670425158e+00 -1.4559988082140753e+00 -1.8074005610504837e+00 29 1.3524738452403593e+00 3.2946498298818288e+00 -3.3499173170850133e-01 4 4.0729758180114273e-01 -9.4491662268062182e-01 -9.5450134374689677e-01 9 -4.1599974909284382e-01 -3.0446259231679634e-01 -1.1153295601432243e-01 15 -7.2971570976124900e-01 1.5042763436302977e+00 -1.0747802112135652e+00 22 -2.2250198294686541e-01 -1.9965841181629400e+00 7.1747050733221227e-02 25 2.4950084662696983e+00 1.4707797579395552e+00 -1.3594695871930362e-01 3 -9.0534014592010392e-01 1.0332760987936294e+00 -5.7650969402625052e-01 10 -2.4598170004171149e-01 -9.1061063106574108e-02 -6.4286211566594620e-01 16 2.2585093380006076e+00 -1.1168061549089283e+00 -8.4057202310250323e-01 21 1.4601582272558056e+00 1.7066533856947079e+00 1.1129911037189397e+00 26 -1.4181737451422176e+00 -1.5291168458460618e+00 9.5602794273735947e-01 7 -1.0726809843117340e+00 1.2799606830754382e+00 -5.4314026901401546e-01 12 1.5850988167998827e+00 -9.1572194416915975e-01 -5.6882585734207169e-01 17 4.7006057082843539e-01 1.9337850521959463e-01 9.3772077301591306e-01 30 -4.5467752591799759e-01 6.6316947806197213e-01 -6.9376708110580343e-01 2 -8.8659229971455075e-02 -2.1347769705954714e-01 5.0057777700323369e-01 19 -2.3079714228833410e+00 -2.9608093698018987e+00 3.7108228042443869e-01 24 4.2950019630782688e+00 1.9475688188592346e+00 2.2351682655037335e+00 27 1.7749931668796490e-01 3.8675424964670363e-01 5.9748810010048489e-02 6 -5.4727635910881256e-01 6.3807859667675315e-01 -4.7985870047603307e-01 20 5.2623598439294483e-01 -4.7516744794791216e-01 3.0914307217963943e-01 31 -8.0935941564949265e-01 -1.3301958218136074e+00 2.3859777045237114e+00 5 -7.2603632278983410e-01 5.5101408460680934e-01 4.8498734148834588e-01 28 -3.4089135725955205e-01 2.2341523534112284e-01 1.2257324449666285e-01 32 -2.5991916652162788e+00 -1.4776784092373672e+00 -6.6499163713851406e-01 1 3.4051925606376454e-01 -2.6258862226114895e-02 -2.5087755767694686e-01 14 5.0915603335540283e-01 -4.0999165632064422e-01 1.3825486730786496e+00 23 1.2240069186776739e+00 1.8337840117671826e+00 -3.2452205560407349e-01 ... Loading
unittest/force-styles/tests/atomic-pair-eam_cd_old.yaml 0 → 100644 +90 −0 Original line number Diff line number Diff line --- lammps_version: 5 May 2020 date_generated: Thu May 28 06:23:01 202 epsilon: 5e-12 prerequisites: ! | pair eam/cd/old pre_commands: ! "" post_commands: ! | change_box all x final 0 10 y final 0 10 z final 0 10 input_file: in.metal pair_style: eam/cd/old pair_coeff: ! | * * FeCr.cdeam Fe Cr extract: ! "" natoms: 32 init_vdwl: -77.3566448928927 init_coul: 0 init_stress: ! |2- 2.9405509133096274e+01 2.9077568336065784e+01 2.2113739361139935e+01 7.8904933627522267e+00 -9.3663625990408816e-01 8.1130320719355153e-01 init_forces: ! |2 8 -2.4395655011794004e-01 -1.5333218084741596e+00 -5.5245484545491697e-01 11 -7.8706069939087697e-01 -6.3256079782490671e-01 5.4125643283892681e-02 13 5.1518155226706963e-01 6.8274677994766197e-01 -4.2850986846545980e-01 18 -3.9256582801572564e+00 -1.5618588551742114e+00 -1.9139821131009855e+00 29 1.4999378064208269e+00 3.4792718713414832e+00 -3.6648974322266664e-01 4 4.2464232689549453e-01 -9.7164204677538535e-01 -9.7219077261848585e-01 9 -4.1883835783416828e-01 -2.9640623407730660e-01 -9.3659089760684641e-02 15 -7.7638636434137465e-01 1.5329378947070542e+00 -1.1035208637789840e+00 22 -2.8700086895519467e-01 -2.0643765194685284e+00 8.5229634089584366e-02 25 2.5743829864820831e+00 1.5066523137107746e+00 -1.2624906599123387e-01 3 -9.0726681299683187e-01 1.0619426753822845e+00 -5.8362819906686325e-01 10 -2.7746664677947930e-01 -9.9414875982860917e-02 -6.9345163681304967e-01 16 2.3481539742343385e+00 -1.1310953819765714e+00 -8.5356283146096967e-01 21 1.5363256394734701e+00 1.8113878750853332e+00 1.1372797726733304e+00 26 -1.5263877243918971e+00 -1.6426898707601700e+00 1.0185360426954311e+00 7 -1.0984506174307791e+00 1.2895286552767053e+00 -5.4447897480978547e-01 12 1.6057913185256654e+00 -9.4698230673325845e-01 -5.8571244556639712e-01 17 4.6309553650227248e-01 1.9577141871283613e-01 9.4588389196297584e-01 30 -4.8103274177570204e-01 6.7765823339012321e-01 -7.2776907743413610e-01 2 -9.6746966328518896e-02 -2.0660058647238458e-01 5.1376678118360786e-01 19 -2.4660378601709181e+00 -3.1428997639171015e+00 3.6929505266594292e-01 24 4.6125255774631988e+00 2.0934708458658551e+00 2.3354130173781136e+00 27 1.6537006967519022e-01 4.0030582114974539e-01 7.6202897807556333e-02 6 -5.5673454781795384e-01 6.4352466176927337e-01 -5.0416324732898266e-01 20 5.3753132262499415e-01 -4.8016263425435718e-01 3.2102890572308612e-01 31 -8.5335875768564051e-01 -1.3518208677019026e+00 2.4663641279666662e+00 5 -7.4639221870381012e-01 5.6748273743689703e-01 5.0398965766459269e-01 28 -3.3427836201448913e-01 2.2430792656431101e-01 1.1564659047727996e-01 32 -2.6142628689137353e+00 -1.5189868845729886e+00 -6.7390297673000232e-01 1 3.7750702521380647e-01 -1.2775122604877289e-02 -2.3192012230744505e-01 14 4.9905260884493080e-01 -4.3548863736972288e-01 1.3704420563876023e+00 23 1.2378195011832249e+00 1.8620934838003551e+00 -3.5755819804861416e-01 run_vdwl: -77.5908146669562 run_coul: 0 run_stress: ! |2- 2.8485191578893058e+01 2.8198695634641155e+01 2.1600480977108983e+01 7.4831961344053015e+00 -1.0657036014691093e+00 8.1083296213634959e-01 run_forces: ! |2 8 -2.6687662328951439e-01 -1.5323983128806480e+00 -5.3650003340444363e-01 11 -7.6894416406912669e-01 -6.3558503412677736e-01 3.8197957557271150e-02 13 5.0470405196269419e-01 6.8947168162484451e-01 -4.2691120946149397e-01 18 -3.6854522670425158e+00 -1.4559988082140753e+00 -1.8074005610504837e+00 29 1.3524738452403593e+00 3.2946498298818288e+00 -3.3499173170850133e-01 4 4.0729758180114273e-01 -9.4491662268062182e-01 -9.5450134374689677e-01 9 -4.1599974909284382e-01 -3.0446259231679634e-01 -1.1153295601432243e-01 15 -7.2971570976124900e-01 1.5042763436302977e+00 -1.0747802112135652e+00 22 -2.2250198294686541e-01 -1.9965841181629400e+00 7.1747050733221227e-02 25 2.4950084662696983e+00 1.4707797579395552e+00 -1.3594695871930362e-01 3 -9.0534014592010392e-01 1.0332760987936294e+00 -5.7650969402625052e-01 10 -2.4598170004171149e-01 -9.1061063106574108e-02 -6.4286211566594620e-01 16 2.2585093380006076e+00 -1.1168061549089283e+00 -8.4057202310250323e-01 21 1.4601582272558056e+00 1.7066533856947079e+00 1.1129911037189397e+00 26 -1.4181737451422176e+00 -1.5291168458460618e+00 9.5602794273735947e-01 7 -1.0726809843117340e+00 1.2799606830754382e+00 -5.4314026901401546e-01 12 1.5850988167998827e+00 -9.1572194416915975e-01 -5.6882585734207169e-01 17 4.7006057082843539e-01 1.9337850521959463e-01 9.3772077301591306e-01 30 -4.5467752591799759e-01 6.6316947806197213e-01 -6.9376708110580343e-01 2 -8.8659229971455075e-02 -2.1347769705954714e-01 5.0057777700323369e-01 19 -2.3079714228833410e+00 -2.9608093698018987e+00 3.7108228042443869e-01 24 4.2950019630782688e+00 1.9475688188592346e+00 2.2351682655037335e+00 27 1.7749931668796490e-01 3.8675424964670363e-01 5.9748810010048489e-02 6 -5.4727635910881256e-01 6.3807859667675315e-01 -4.7985870047603307e-01 20 5.2623598439294483e-01 -4.7516744794791216e-01 3.0914307217963943e-01 31 -8.0935941564949265e-01 -1.3301958218136074e+00 2.3859777045237114e+00 5 -7.2603632278983410e-01 5.5101408460680934e-01 4.8498734148834588e-01 28 -3.4089135725955205e-01 2.2341523534112284e-01 1.2257324449666285e-01 32 -2.5991916652162788e+00 -1.4776784092373672e+00 -6.6499163713851406e-01 1 3.4051925606376454e-01 -2.6258862226114895e-02 -2.5087755767694686e-01 14 5.0915603335540283e-01 -4.0999165632064422e-01 1.3825486730786496e+00 23 1.2240069186776739e+00 1.8337840117671826e+00 -3.2452205560407349e-01 ...
