diff --git a/unittest/force-styles/tests/atomic-pair-eam.yaml b/unittest/force-styles/tests/atomic-pair-eam.yaml index c54a3ef1ae..95d2ab7287 100644 --- a/unittest/force-styles/tests/atomic-pair-eam.yaml +++ b/unittest/force-styles/tests/atomic-pair-eam.yaml @@ -1,7 +1,7 @@ --- -lammps_version: 5 May 2020 -date_generated: Fri May 15 23:19:20 202 -epsilon: 5.0e-12 +lammps_version: 15 Jun 2020 +date_generated: Thu Jun 25 12:25:55 202 +epsilon: 5e-12 prerequisites: ! | pair eam pre_commands: ! | @@ -10,81 +10,82 @@ post_commands: ! "" input_file: in.metal pair_style: eam pair_coeff: ! | - 1 1 Ni_u3.eam + 1 1 Al_jnp.eam 2 2 Cu_u3.eam +extract: ! "" natoms: 32 -init_vdwl: -119.530487743563 +init_vdwl: -368.582927487109 init_coul: 0 -init_stress: ! |2- - 4.8826272345202817e+01 4.5850488601145123e+01 4.1343857791628459e+01 4.4988644962998467e+00 -4.9951074981736998e-01 -2.1768789288131187e+00 +init_stress: ! |- + -3.9250135569982547e+02 -4.6446788990491922e+02 -4.1339651642483534e+02 1.9400736722937047e+01 1.1111963280257109e+00 1.2102392154667630e+01 init_forces: ! |2 - 29 8.0800296830781970e-01 2.3879075266467829e+00 -8.3048670580586403e-02 - 4 2.7343534029869865e-01 -2.9878342106756367e-01 -1.2265223367116376e+00 - 8 -1.4720323385487724e+00 -1.4228179264986509e+00 9.6490960676696425e-01 - 13 -6.5176153773352563e-01 8.5767931224231297e-01 -1.0911744305807993e+00 - 15 -7.3903169091302345e-01 7.5680244318270884e-01 -7.2708235694598555e-01 - 3 -8.8972662160783789e-01 3.8990091972163423e+00 -1.0661156728781842e+00 - 10 -7.8846939852443865e-01 -3.8705457047816734e+00 -2.4629929283458956e+00 - 11 -9.8435494678902746e-01 -7.0900821618683274e-01 8.7706624584090875e-01 - 16 2.4583295121993398e+00 -2.1972676866087717e+00 8.3284121924556553e-01 - 21 4.0030874815543029e+00 1.0711165397007254e+00 2.4473954375123813e-01 - 26 -1.3811106600228646e+00 -3.5588639228797661e+00 2.8632910127148117e+00 - 7 -1.6363024522676575e+00 2.1007504896592857e+00 -3.9914508545625160e-01 - 9 5.7947847523538809e-01 -1.0536323905325453e+00 -6.4053794186990365e-01 - 12 1.1287163019780053e+00 -2.0776211837684415e+00 -2.0233323652665197e-01 - 2 -4.1490810252266974e-01 -1.6223974813453232e+00 9.8899266934997998e-01 - 18 -2.9490223023424624e+00 -6.7264893552133265e-01 -1.3875167298795910e+00 - 19 -3.1847050581559415e+00 -1.8169235559519932e+00 8.0598800871995424e-01 - 24 2.6007360409657871e+00 1.8259122746264185e+00 1.8348671705526824e+00 - 6 9.3578152728737196e-01 4.2423394202927650e-01 -1.1063087875863249e-01 - 20 4.8971016839265114e-01 3.9218805807784085e-01 -7.3184770760670148e-01 - 22 1.8086294180444197e-02 -2.0048898956069334e+00 -2.5326361122481866e-01 - 25 1.5827181697200143e+00 3.6148366642417934e-01 -1.0499794196925945e+00 - 5 1.7730142843252130e+00 3.4084808701534719e+00 7.4953511407886242e-01 - 27 1.1415770912387406e+00 3.1938755741801723e-02 1.8323119673595856e-01 - 28 1.1504782845312334e-01 1.3053527012833483e+00 1.6722391212961463e+00 - 1 -6.4076239230307086e-03 1.4271865784071405e+00 5.0439174022242561e-01 - 14 1.2901780857744278e+00 -2.0966095595276873e-01 1.5801785995295483e+00 - 17 9.9925856969280202e-01 2.8118162051561075e+00 -1.7641749946493385e-01 - 23 1.0999852359764739e+00 2.9307377042640232e+00 -1.8605350165432875e+00 - 30 -9.9030220835307969e-01 -5.9609338894221275e-01 -1.8459334541555570e+00 - 31 -3.9990682938968608e-01 -2.4015626569287210e+00 1.6801191688208930e+00 - 32 -4.8091016044865871e+00 -1.4798789422382359e+00 -4.6731344040392714e-01 -run_vdwl: -119.870792403123 + 1 3.8702196239123237e+00 3.2087381358567679e+00 -3.2785146725168746e+00 + 2 1.5399659055502801e+00 5.3765327929110125e+00 1.5740005508928423e+00 + 3 9.6731722224674677e-01 -1.3144867798433710e+01 -9.0231732944261689e-01 + 4 -2.5073370343027146e+00 -5.2079180074533618e+00 -5.8913203171674402e+00 + 5 -2.8515169765266575e+00 7.6648779774003719e+00 -1.6135262802376316e+00 + 6 2.0428463056677254e-01 5.1885731021366555e+00 -5.9322347514392992e-01 + 7 -9.7176119399525651e-01 3.5285494740740462e+00 3.2284411698905560e+00 + 8 7.5364432092290201e-01 -5.2936287201396057e+00 -6.2408220629962896e+00 + 9 -5.8493861425957814e+00 -3.7463543270548563e+00 -3.9409131835960420e+00 + 10 -1.8023712766215385e+00 3.7006913245199451e+00 -3.8897352514951287e+00 + 11 3.5323555367973203e-01 -1.1327469434419406e+01 6.7182457803171030e+00 + 12 -4.4655507115633153e+00 -4.1270694194866087e+00 4.6918435871989708e+00 + 13 4.4725135751254337e+00 -3.8312677334791485e+00 -2.6917694312049267e-01 + 14 -2.7336352778320090e+00 7.7812926164057377e+00 2.4973630791939097e+00 + 15 1.8398608400295208e-01 5.9059792700196434e+00 -9.9161720399808750e+00 + 16 5.8469261701364097e+00 -2.2571985010582432e+00 2.9857327422767823e+00 + 17 2.7560211432940238e+00 4.9207971970570350e+00 2.9070576476805532e+00 + 18 -1.4813870095597501e+00 -1.7378482556644488e+00 -1.6058192501275290e+00 + 19 1.4804205290003427e+00 -1.2245161773643600e+01 4.9726493930925530e-01 + 20 -3.6615637886242993e+00 -4.8732204205525411e+00 5.2596344008240576e+00 + 21 -1.3508123203296574e+00 1.0609703405450992e+01 2.7016894640855278e+00 + 22 -3.5308456248307213e-01 -1.2267881896396968e+01 3.8041687814180614e-01 + 23 2.1268575998905277e+00 -9.8195553504983524e-01 -5.0711605404266065e+00 + 24 6.0440647757301482e+00 -3.8588578230300516e+00 7.2719736140423983e+00 + 25 8.4455109296650068e+00 7.0624962219255796e+00 -3.1806612774968732e+00 + 26 -3.0905548748191465e+00 -7.7229205387362132e-01 5.3313905785014661e+00 + 27 -2.9657410879726704e+00 -8.6651631017774271e+00 -6.7853125584804292e+00 + 28 4.9373045778342588e+00 6.6292206752376668e+00 4.6463544925063864e+00 + 29 -6.7596568116029587e+00 1.1854971416292608e+01 -3.1889511538178256e-01 + 30 -3.1599376372205530e+00 1.2411259590817497e+01 -3.3705452712364457e+00 + 31 -4.7553805255326909e+00 2.0807423151380857e+00 9.7968713347921295e+00 + 32 4.7774045900242150e+00 -3.5862707137302143e+00 -3.6201646908067486e+00 +run_vdwl: -373.391968845895 run_coul: 0 -run_stress: ! |2- - 4.7751995066352151e+01 4.4830156042194794e+01 4.0389886435910626e+01 4.2184912902327492e+00 -5.6543256799494823e-01 -2.0752485517795161e+00 +run_stress: ! |- + -3.9486584521928387e+02 -4.6496789731502832e+02 -4.1710147439166667e+02 1.8213412417226081e+01 7.6724894655338038e-01 1.2094096020348012e+01 run_forces: ! |2 - 29 7.5690592801898815e-01 2.3151863977187501e+00 -5.6022314357905889e-02 - 4 2.6331390998279414e-01 -2.7131757020660047e-01 -1.2171723766818878e+00 - 8 -1.4819123498210278e+00 -1.3892127647468901e+00 9.4351114037722761e-01 - 13 -6.7030752430639429e-01 8.1027363373017303e-01 -1.0419798308062822e+00 - 15 -7.2914425790656268e-01 7.3381515730032987e-01 -7.0649536261355972e-01 - 3 -8.2862609949331145e-01 3.6488186893647363e+00 -1.0624581553334507e+00 - 10 -6.1483994156789068e-01 -3.7021751622708732e+00 -2.3234131680128005e+00 - 11 -9.5907408526990645e-01 -7.3338326161574841e-01 8.4459514391866075e-01 - 16 2.2537479937597746e+00 -2.1115143339299585e+00 7.8862148815663591e-01 - 21 3.8499378367182593e+00 9.5004430642537196e-01 2.6813205101176563e-01 - 26 -1.2549911173346853e+00 -3.3303513611819771e+00 2.7419485545991917e+00 - 7 -1.5803819585422452e+00 2.0775725635516813e+00 -4.1643485965418925e-01 - 9 5.9616913379864100e-01 -1.0900041633317910e+00 -6.6263113823586650e-01 - 12 1.1188274327648378e+00 -1.9856343707557884e+00 -1.8931698797528046e-01 - 2 -4.1672554481721213e-01 -1.6030271664710254e+00 9.7652355703236493e-01 - 18 -2.8528759296970057e+00 -6.4627753964043022e-01 -1.3476345322887988e+00 - 19 -3.0612708341260451e+00 -1.7499039144402915e+00 7.5685549599560620e-01 - 24 2.4838924866176000e+00 1.7760409543710471e+00 1.7927340588029941e+00 - 6 9.3519811444520051e-01 4.3790210252755352e-01 -1.1115261874946925e-01 - 20 4.7860017665455917e-01 4.0873358602741239e-01 -7.2787329983734494e-01 - 22 4.5683760799552345e-02 -1.9499040012633670e+00 -2.4911444772283134e-01 - 25 1.5498059277046197e+00 3.7493980878195188e-01 -1.0267705215988105e+00 - 5 1.6772659871839077e+00 3.2412248124601644e+00 7.8861775101712162e-01 - 27 1.1181252050394743e+00 2.1210906682851027e-02 1.5259049481566841e-01 - 28 8.6158085875367885e-02 1.2958084369079632e+00 1.6341119769792032e+00 - 1 -6.8020837225162042e-02 1.3929213106632692e+00 4.9572035003963544e-01 - 14 1.2851416793310484e+00 -1.0078910089733506e-01 1.4693455274495928e+00 - 17 9.8653851440129303e-01 2.7301368714775602e+00 -1.8133160965911002e-01 - 23 1.0757192308685777e+00 2.8092242654474213e+00 -1.7775969588994822e+00 - 30 -9.5705266545383005e-01 -5.7810207051480700e-01 -1.7663162149693394e+00 - 31 -4.2417243253557779e-01 -2.3534705046561171e+00 1.6411799159456588e+00 - 32 -4.6616358258676422e+00 -1.4287865175152361e+00 -4.3077310874491803e-01 + 1 3.6065103849698468e+00 3.3850045614133313e+00 -3.2099404138931509e+00 + 2 1.5272319527263032e+00 5.1159618338839312e+00 1.4386822600144664e+00 + 3 8.8889124738965819e-01 -1.2549265126891074e+01 -7.6286300397645501e-01 + 4 -2.5149887025851170e+00 -5.1630477798481431e+00 -5.7927560583461730e+00 + 5 -2.7577319227243340e+00 7.7337372091606680e+00 -1.6161053768722711e+00 + 6 2.9829137219780122e-01 4.9518159754562241e+00 -6.3319133869634869e-01 + 7 -8.7309179105028933e-01 3.7242971801706921e+00 3.1667500872407377e+00 + 8 7.4988511941705449e-01 -5.2345536588071093e+00 -6.0694489025295839e+00 + 9 -5.6748652076461674e+00 -3.6155005353015062e+00 -3.8960205269343655e+00 + 10 -1.6985487726687425e+00 3.3586465595352220e+00 -3.9313302972889002e+00 + 11 3.0645290480830667e-01 -1.1180223984570517e+01 6.5832137421124841e+00 + 12 -4.4891921700259347e+00 -4.1479969157235592e+00 4.6314455848790201e+00 + 13 4.3217028924633345e+00 -3.6856204342214225e+00 -3.0397864454481671e-01 + 14 -2.5849914165064707e+00 7.5606403552491512e+00 2.3174690493053731e+00 + 15 1.1796272962339260e-01 5.7288100295841362e+00 -9.7607016326972875e+00 + 16 5.7880766878601184e+00 -2.4198072924490344e+00 3.0510124864170507e+00 + 17 2.6948634470285198e+00 4.9491285704784493e+00 2.8470505948516216e+00 + 18 -1.3885896269097586e+00 -1.7319937370042313e+00 -1.4698594584039826e+00 + 19 1.3993184597149559e+00 -1.1797240539240345e+01 4.4955145029402199e-01 + 20 -3.6118153030811628e+00 -4.8252169436385737e+00 5.1301467326003083e+00 + 21 -1.3245618504864409e+00 1.0413638773882035e+01 2.6136063969881485e+00 + 22 -3.6531531607881618e-01 -1.2221686471408907e+01 3.4297492050272915e-01 + 23 2.1591154306811964e+00 -8.2020156536698485e-01 -4.8505116467228593e+00 + 24 5.8317944566991562e+00 -3.8285931693697965e+00 7.1438153964941415e+00 + 25 8.3117675961796262e+00 7.0110643410721547e+00 -3.1321086296777607e+00 + 26 -2.9593072762047514e+00 -7.3717349777411822e-01 5.3317823136164311e+00 + 27 -2.8851089719214054e+00 -8.5425149524249182e+00 -6.6688154620289835e+00 + 28 4.7313345552457529e+00 6.4894520960745865e+00 4.4358188230989617e+00 + 29 -6.6981970679986764e+00 1.1511660045027716e+01 -2.4612864290481729e-01 + 30 -2.9580050013088863e+00 1.2189750141569847e+01 -3.2455167441500565e+00 + 31 -4.5434783129378946e+00 1.9394948274115587e+00 9.6218495408600599e+00 + 32 4.5945894731298162e+00 -3.5624658959294715e+00 -3.5158925996077341e+00 ... diff --git a/unittest/force-styles/tests/atomic-pair-eam_alloy_real.yaml b/unittest/force-styles/tests/atomic-pair-eam_alloy_real.yaml new file mode 100644 index 0000000000..79f2917091 --- /dev/null +++ b/unittest/force-styles/tests/atomic-pair-eam_alloy_real.yaml @@ -0,0 +1,90 @@ +--- +lammps_version: 15 Jun 2020 +date_generated: Thu Jun 25 11:40:47 202 +epsilon: 5e-12 +prerequisites: ! | + pair eam/alloy +pre_commands: ! | + variable units index real +post_commands: ! "" +input_file: in.metal +pair_style: eam/alloy +pair_coeff: ! | + * * CuNi.eam.alloy Cu Ni +extract: ! "" +natoms: 32 +init_vdwl: -2737.69103243003 +init_coul: 0 +init_stress: ! |2- + 1.1764167914492630e+03 1.1205980824873152e+03 1.0864455580994877e+03 8.1647231129875934e+01 -2.5037139879631205e+01 -6.3600641311729632e+01 +init_forces: ! |2 + 1 5.2672451511791571e+00 2.9722735284353401e+01 1.1075184641021506e+01 + 2 -1.0636773406463684e+01 -4.4073764067943728e+01 2.0771028937481248e+01 + 3 -2.2965537069495454e+01 9.7562921273648755e+01 -2.4642335703402438e+01 + 4 7.4656490760559127e+00 -5.4658324632906563e-01 -2.4960279603333927e+01 + 5 3.1230848773422942e+01 6.4617845424874886e+01 2.1933694652888928e+01 + 6 2.1832213719963605e+01 1.1143486075604935e+01 -3.4239959293183455e+00 + 7 -2.9357107589496898e+01 4.2158182777227005e+01 -8.5586094830391737e+00 + 8 -3.6073223340439661e+01 -2.4215275768396296e+01 2.9725386697629890e+01 + 9 1.4987399784928266e+01 -2.7061834122202470e+01 -1.3299771204450476e+01 + 10 -1.2413956598774377e+01 -7.6775514871436584e+01 -5.4742781546994578e+01 + 11 -2.1067380701478477e+01 -1.6615953683959319e+01 1.8476258567375464e+01 + 12 1.9461184824514678e+01 -3.8109085731939743e+01 -5.3661246617685698e+00 + 13 -1.4482196622742837e+01 1.5568716854391997e+01 -2.4158915065964425e+01 + 14 3.2825757431900875e+01 -1.1627824476982159e+01 3.5262711606238248e+01 + 15 -1.8746762621101752e+01 8.1538251436098452e+00 -1.0644311994127357e+01 + 16 4.8624977409645190e+01 -4.4113270120576303e+01 1.8303261804100114e+01 + 17 2.2698244093478909e+01 6.6392356130851752e+01 -7.1977884622409611e+00 + 18 -6.7980771356824789e+01 -1.4937345732539860e+01 -3.2011413553574002e+01 + 19 -7.8000063810705043e+01 -3.3213815725148109e+01 2.0380659433340828e+01 + 20 1.3799086550197625e+01 1.3483094603013749e+01 -2.1521630948739766e+01 + 21 8.5316643556023976e+01 1.4311382265670481e+01 1.3218228731927237e+00 + 22 3.1576126714640402e+00 -3.4015985036776200e+01 -8.2959114388958923e+00 + 23 1.9744512575830672e+01 6.1755929602595728e+01 -3.8176255063513352e+01 + 24 5.2798113388347907e+01 4.7195292661174186e+01 3.7832549147780398e+01 + 25 2.7490207016385277e+01 1.5425133021820687e+00 -2.2503456988828329e+01 + 26 -2.1990208289852045e+01 -7.4941647823295114e+01 6.1475112414163846e+01 + 27 2.5616643621116541e+01 -2.0334701161446000e+00 2.8572235129465353e+00 + 28 -4.7832347888405167e+00 2.6723575502863220e+01 3.5294244672040442e+01 + 29 2.6981880708270644e+01 4.4677369269953125e+01 -9.1942728940884999e-01 + 30 -1.7901630000432533e+01 -2.7359294215609250e+01 -3.9336329099287354e+01 + 31 -1.2722584214735921e+00 -5.4089290760926374e+01 3.1561919199814422e+01 + 32 -1.0162711573460452e+02 -2.1279270671809893e+01 -6.5117201231268016e+00 +run_vdwl: 13786.8231164129 +run_coul: 0 +run_stress: ! |2- + 1.5453045758769309e+04 1.4324564159674526e+04 2.0339719265203345e+04 -4.3703985097767185e+02 -2.4828700331963573e+03 2.6371860977250676e+03 +run_forces: ! |2 + 1 -4.1235070358044659e+03 -1.6712537087260623e+02 1.0285277274671844e+02 + 2 -1.7134569288200260e+03 5.6109874495911663e+02 1.5833880163322256e+03 + 3 7.0660491674313107e+02 1.9980947258587582e+02 3.5478310177110990e+02 + 4 -1.5805950092619389e+02 -6.3394860464940950e+02 -8.2522020103607213e+02 + 5 3.9405888405680394e+03 -3.4696561240376559e+03 -1.8565396295835055e+03 + 6 4.1907332132232949e+02 4.0962894944175537e+02 1.0986647025780044e+03 + 7 -9.6645970600745068e+02 -3.5911787935573295e+02 -2.2384719111997448e+01 + 8 1.0265438581270025e+03 2.0808489842263230e+03 2.0164534268299593e+02 + 9 1.1337966507234397e+02 -5.0396233184209956e+02 3.8179698908837855e+02 + 10 1.2342073717320160e+02 9.5758334207234370e+01 6.8799216904595795e+01 + 11 -1.5320242612327118e+02 7.0895437874334675e+01 2.8604566716136226e+00 + 12 8.6000100331177282e+02 -1.3442535831934245e+02 -6.4193775682228159e+02 + 13 -2.4471242994052943e+02 -5.4264102607261088e+02 5.7696771921238769e+02 + 14 -3.9018569969952148e+02 3.0656573620303129e+03 1.5177932576921341e+02 + 15 -4.7634536416264723e+02 -1.2625516023855293e+03 -1.7806430239510228e+03 + 16 -2.8401490184979775e+03 1.5282109260061861e+03 -2.2214870113522261e+03 + 17 -1.2156159328353674e+03 -4.3257815608068495e+02 -2.1345521131783940e+02 + 18 3.0311750850899062e+02 3.4429089555337708e+02 -7.3709708806569222e+02 + 19 1.2045122218993047e+03 -9.7593750646130388e+02 5.4415371253339413e+02 + 20 -1.1696081099779099e+02 -8.3225560965709064e+01 -7.0457470193504179e+01 + 21 2.0598989260724796e+01 2.2356469079280821e+01 -7.9554177550795458e+01 + 22 -2.9312564165082662e+01 -5.9822361803205673e+01 -8.0777528003415412e+01 + 23 1.1532179753142320e+02 7.6103559438211744e+02 -5.6029347839975208e+02 + 24 -1.3770034997569367e+03 -2.7507426940749701e+02 3.3464942960699559e+03 + 25 5.1243904877931982e+02 -2.7117746030264681e+02 3.9984232018060953e+02 + 26 1.0172211816330174e+03 -9.5258495026629555e+02 -3.7013789400208352e+03 + 27 -9.3684148116059225e+02 4.9006556088962600e+02 4.5089073710681248e+02 + 28 2.6547988549156657e+03 5.0325157403920872e+02 5.1846329264498263e+03 + 29 1.3361686744155916e+03 2.5910193784510094e-01 1.0501345350932172e+03 + 30 4.1083282961451692e+02 6.3716214702023012e+02 -3.1059177937091031e+03 + 31 2.2436377537176742e+02 -5.0079917535823097e+02 6.8158392999295370e+02 + 32 -2.4717482535028790e+02 -1.4570181605226207e+02 -2.8412607206596493e+02 +... diff --git a/unittest/force-styles/tests/atomic-pair-eam_cd_real.yaml b/unittest/force-styles/tests/atomic-pair-eam_cd_real.yaml new file mode 100644 index 0000000000..10df8cf3e4 --- /dev/null +++ b/unittest/force-styles/tests/atomic-pair-eam_cd_real.yaml @@ -0,0 +1,91 @@ +--- +lammps_version: 15 Jun 2020 +date_generated: Thu Jun 25 12:21:28 202 +epsilon: 5e-12 +prerequisites: ! | + pair eam/cd +pre_commands: ! | + variable units index real +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 +pair_coeff: ! | + * * FeCr.cdeam Fe Cr +extract: ! "" +natoms: 32 +init_vdwl: -1785.33573859861 +init_coul: 0 +init_stress: ! |2- + 6.8043301174260876e+02 6.7297960563392814e+02 5.1465006825794148e+02 1.8121853680468470e+02 -2.1539743820875277e+01 1.9524563154150002e+01 +init_forces: ! |2 + 8 -5.7350284149736330e+00 -3.5278567560874443e+01 -1.2945450320412640e+01 + 11 -1.8097851375140980e+01 -1.4526564839672064e+01 1.4745586739826204e+00 + 13 1.1989580066352726e+01 1.5624364891747614e+01 -9.7439139691504693e+00 + 18 -9.0623448888490387e+01 -3.6012980670112576e+01 -4.4206358603666501e+01 + 29 3.4315696679076396e+01 8.0626370079553396e+01 -8.5024543289521013e+00 + 4 9.8106599747869279e+00 -2.2423551582736319e+01 -2.2394700365570433e+01 + 9 -9.7103731975162759e+00 -6.9064607099456907e+00 -2.1661283927309154e+00 + 15 -1.7792920650089904e+01 3.5590552950399349e+01 -2.5723318396813070e+01 + 22 -6.5675672460426817e+00 -4.7649450274483343e+01 1.9724013269226797e+00 + 25 5.9273822696594969e+01 3.4630131644831422e+01 -2.9728016814693259e+00 + 3 -2.1730644235859216e+01 2.5556005146055760e+01 -1.3958230488587253e+01 + 10 -6.4920942773011525e+00 -2.5683534959193071e+00 -1.6573064725960148e+01 + 16 5.4866106162193233e+01 -2.6559412741295208e+01 -1.9741676495696840e+01 + 21 3.5877005997488183e+01 4.1948795376443414e+01 2.6549358660122181e+01 + 26 -3.5041054144369639e+01 -3.8690624501419450e+01 2.3990991622027806e+01 + 7 -2.5368323752592307e+01 2.9810504132179005e+01 -1.2638531317689136e+01 + 12 3.6951069676947391e+01 -2.1917541992302780e+01 -1.3427277677717386e+01 + 17 1.0715624362333520e+01 4.5671651640195430e+00 2.1824770610295943e+01 + 30 -1.1158262405265202e+01 1.5645450981202710e+01 -1.6793195768739118e+01 + 2 -2.1575934430935404e+00 -4.8375617933444817e+00 1.1868004064203934e+01 + 19 -5.6881035489194680e+01 -7.2486978424463430e+01 8.5346400279857910e+00 + 24 1.0635249022606750e+02 4.8261805685831284e+01 5.3930408354404207e+01 + 27 4.5450128358509145e+00 8.5625984164019862e+00 1.8060331715182323e+00 + 6 -1.2960045695800067e+01 1.4917602053254301e+01 -1.1634623653328422e+01 + 20 1.2523060387802282e+01 -1.1092095621988207e+01 7.3361549932762884e+00 + 31 -1.9746718194509807e+01 -3.1423401701143170e+01 5.6625794900274066e+01 + 5 -1.7188199887454910e+01 1.3020595354000861e+01 1.1713947051591163e+01 + 28 -8.4196479821809760e+00 5.9390977389997683e+00 2.9015171484291682e+00 + 32 -6.0270099286642754e+01 -3.5352975667083264e+01 -1.5579017839725660e+01 + 1 8.7363936089740726e+00 -4.0061891709817560e-01 -5.2750678284796697e+00 + 14 1.1426402460118702e+01 -9.4966708566730240e+00 3.1977067658210842e+01 + 23 2.8557983431931344e+01 4.2922771735634534e+01 -8.2298364085558333e+00 +run_vdwl: 2931.52455331078 +run_coul: 0 +run_stress: ! 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| + pair eam/fs +pre_commands: ! | + variable units index real +post_commands: ! "" +input_file: in.metal +pair_style: eam/fs +pair_coeff: ! | + * * AlFe_mm.eam.fs Al Fe +extract: ! "" +natoms: 32 +init_vdwl: -2496.58372622189 +init_coul: 0 +init_stress: ! |2- + 2.3033019789741047e+03 2.1157417403923514e+03 2.0201355767290902e+03 1.3625967475024967e+02 -4.9118825128592029e+01 8.0062189596557349e+00 +init_forces: ! |2 + 1 3.2793593861926894e+01 6.4571740367787598e+01 -2.1289279778598913e+00 + 2 -1.2829292312064029e+01 -5.4533055036423278e+01 1.8187434445669542e+01 + 3 -2.4856613953429456e+01 1.0514866674084597e+02 -2.3296287600437509e+01 + 4 5.3912586948208610e+00 -1.9207748493955110e+00 -3.0737420829610784e+01 + 5 2.2876420006755072e+01 1.3823836581860232e+02 2.7754672239203551e+01 + 6 3.2990987866655288e+01 4.7389376657311274e+01 4.1925550028130715e-01 + 7 -5.3127337737189976e+01 7.9068725922500050e+01 3.3313480295224882e+00 + 8 -3.3776815354713030e+01 -3.1883796291469537e+01 3.1197870995948911e+01 + 9 -1.6142958936642351e+01 -5.6081173595531077e+01 -3.9752773026105103e+01 + 10 -2.3444945461170079e+01 -8.6264628791048494e+01 -9.7382848626466640e+01 + 11 -3.7845977091330013e+01 -8.9150810223199585e+01 5.7663720237686718e+01 + 12 3.0195173959030388e+00 -8.0980830765493238e+01 1.3208578723692574e+01 + 13 1.4074145069219668e+00 1.6274921833661661e+01 -3.2622589971920675e+01 + 14 3.4107233289225746e+01 -9.9470010392150936e+00 3.5127602437573628e+01 + 15 -2.5283377148309391e+01 1.4403149632708308e+01 -4.5870071592016277e+00 + 16 1.1347792324200792e+02 -8.2148516354961487e+01 3.6846638005266399e+01 + 17 3.9601805292343890e+01 1.0338789002649486e+02 1.9982264609004446e+01 + 18 -7.0147350906383394e+01 -1.9416536628860054e+01 -3.1061364649276509e+01 + 19 -8.0113796208824880e+01 -3.6203470152188125e+01 1.7073669110420070e+01 + 20 1.9118534843395143e+01 1.8040139592039122e+01 -2.5670655740910352e+01 + 21 1.0678029830913370e+02 8.4131852942169118e+01 2.5233622309511127e+01 + 22 -6.1256398451879237e+00 -4.5897733307809965e+01 -7.6777005140719412e+00 + 23 3.5851086965813614e+01 7.2727642790340141e+01 -8.3728640107852527e+01 + 24 5.7040471090952735e+01 5.0540340852012491e+01 3.9578738566151387e+01 + 25 3.4502137563453971e+01 1.0646154765045129e+01 -2.2629894541123310e+01 + 26 -4.8073017653735285e+01 -1.0752340517338715e+02 1.1113490074292022e+02 + 27 1.1423747645119571e+01 -2.4217562070846903e+01 -1.6319043178767714e+01 + 28 -8.1060220093085604e+00 2.0590140270631622e+01 3.1642408010462596e+01 + 29 2.6452264513660189e+01 5.1030856603567926e+01 -4.1657860341522763e+00 + 30 -2.3924536059677859e+01 -2.6294734320754202e+01 -3.9690770192486717e+01 + 31 -2.4704253734618757e+00 -5.6516273903220871e+01 2.5013410902961631e+01 + 32 -1.1056658903666158e+02 -6.7209662311912936e+01 -3.1944424716033090e+01 +run_vdwl: 40769.6664263014 +run_coul: 0 +run_stress: ! |2- + 4.7822449917558428e+04 3.8552602066320171e+04 1.0546475946402764e+05 -4.7097209744561578e+03 -1.9235871974750171e+04 2.4588761490836405e+03 +run_forces: ! |2 + 1 -1.9097605102340134e+04 2.7546194107357201e+03 8.3909985474391324e+03 + 2 -3.5418672604851995e+03 1.1917117809027379e+03 2.9638609715428606e+03 + 3 1.4645939207614488e+03 1.8470227268074846e+03 9.0546066503794027e+03 + 4 1.5171875398835888e+02 2.3348543217598845e+00 8.5754083947278403e+01 + 5 1.5255670556575355e+04 -9.9590105126572107e+03 -1.0489498857223289e+04 + 6 2.7818209314374612e+03 -8.6014157651635051e+03 -1.2889694687254105e+03 + 7 -8.8128660207662542e+03 1.1138472916664317e+04 -2.0399367408224349e+04 + 8 3.5529460324474094e+03 5.5566000158222214e+03 -1.8769853546433067e+04 + 9 4.8136177248632850e+02 -1.1761544007856573e+03 -2.7017533689432776e+02 + 10 1.6535310540000773e+02 1.3432168572003422e+02 1.1963005448873733e+02 + 11 -1.5594213178910303e+02 1.2778619884218003e+02 1.4189480288867410e+01 + 12 7.3411513010218300e+02 1.4480425185204228e+02 -4.6079278035527182e+02 + 13 -6.0663163395447373e+02 -4.8726527419793723e+02 7.3735693469161799e+02 + 14 -4.5176376406928503e+03 6.1391055620710058e+03 -4.1085739464480804e+02 + 15 1.1925775244422684e+03 1.1292242217644371e+03 -1.5125109545597138e+03 + 16 -7.2703161457054946e+01 8.3339390002686059e+02 1.9248938430089464e+02 + 17 -1.7348561999525100e+03 -7.2757358517488842e+02 -3.8426231743637675e+02 + 18 4.1035400691422291e+02 6.4564583234886231e+02 -1.4428957831120297e+03 + 19 1.9940148697028328e+03 -1.7448505231999620e+03 1.0608439981185611e+03 + 20 -1.2838394344544284e+02 -8.5097194257357614e+01 -4.9610165903643058e+01 + 21 3.8616135702960577e+01 1.0718282306571462e+01 -1.3278179744236820e+02 + 22 -2.4718543372782243e+01 -6.0165634334580901e+01 -7.0468964014220731e+01 + 23 9.0747440529556144e+01 8.5311078702801672e+02 -6.4721686266285906e+02 + 24 -7.7063686156537606e+03 -9.4345142528371957e+02 1.9053020187898885e+04 + 25 1.1857089833982384e+03 -1.5931029976786810e+03 6.4196001788860428e+02 + 26 1.2336392110879744e+03 -5.8839681071744899e+03 -1.3144430058575494e+04 + 27 -1.5957637891149948e+03 3.9143843166377701e+02 1.1708001522772088e+03 + 28 8.2009942698852374e+03 -4.3380266610733242e+03 3.2623123387198881e+04 + 29 3.1967940813541386e+03 2.8352472875132717e+03 1.8573222150564190e+04 + 30 5.4696070166386935e+03 4.6916524743124671e+02 -2.5807628896134785e+04 + 31 5.3597116724411387e+02 -5.7446986383635567e+02 7.3443567691364683e+02 + 32 -1.4126086707422027e+02 -3.0171449004871839e+01 -1.3497108559674118e+02 +... diff --git a/unittest/force-styles/tests/atomic-pair-eam_real.yaml b/unittest/force-styles/tests/atomic-pair-eam_real.yaml new file mode 100644 index 0000000000..5f15f52b27 --- /dev/null +++ b/unittest/force-styles/tests/atomic-pair-eam_real.yaml @@ -0,0 +1,91 @@ +--- +lammps_version: 15 Jun 2020 +date_generated: Thu Jun 25 12:25:09 202 +epsilon: 5e-12 +prerequisites: ! | + pair eam +pre_commands: ! | + variable units index real +post_commands: ! "" +input_file: in.metal +pair_style: eam +pair_coeff: ! | + 1 1 Al_jnp.eam + 2 2 Cu_u3.eam +extract: ! "" +natoms: 32 +init_vdwl: -8499.72465987996 +init_coul: 0 +init_stress: ! |- + -9.0512967456822462e+03 -1.0710884534079007e+04 -9.5331506234442222e+03 4.4739163983538219e+02 2.5624797371055561e+01 2.7908780729992691e+02 +init_forces: ! |2 + 1 8.9249389277991696e+01 7.3995263010093637e+01 -7.5604348252794324e+01 + 2 3.5512459223271605e+01 1.2398579792103124e+02 3.6297316829891393e+01 + 3 2.2306866202164997e+01 -3.0312786796430260e+02 -2.0807932989160598e+01 + 4 -5.7820568539052488e+01 -1.2009744839886056e+02 -1.3585708084873534e+02 + 5 -6.5757546961524824e+01 1.7675629417686210e+02 -3.7208801848207692e+01 + 6 4.7109157331319356e+00 1.1965134426190438e+02 -1.3680059016506990e+01 + 7 -2.2409346630426118e+01 8.1370288045808721e+01 7.4449625791878475e+01 + 8 1.7379451791214294e+01 -1.2207398448858665e+02 -1.4391678298400700e+02 + 9 -1.3489005576125101e+02 -8.6392987530410579e+01 -9.0879621575062515e+01 + 10 -4.1563671140723542e+01 8.5339973622967136e+01 -8.9699430364130762e+01 + 11 8.1458057941736399e+00 -2.6121766393843103e+02 1.5492643601104581e+02 + 12 -1.0297805099599069e+02 -9.5172486574472472e+01 1.0819648894293765e+02 + 13 1.0313861845234526e+02 -8.8351137300014869e+01 -6.2073680865003409e+00 + 14 -6.3039130272573630e+01 1.7944087966396282e+02 5.7590563658541996e+01 + 15 4.2428201054682049e+00 1.3619512434927216e+02 -2.2867237122040885e+02 + 16 1.3483332744581298e+02 -5.2052236636380158e+01 6.8852636204178111e+01 + 17 6.3555360619967850e+01 1.1347628488179642e+02 6.7038345330162159e+01 + 18 -3.4161597721916095e+01 -4.0075734854314526e+01 -3.7031073502709120e+01 + 19 3.4139310149618382e+01 -2.8238015309403517e+02 1.1467202498923120e+01 + 20 -8.4437671164196360e+01 -1.1237913829595249e+02 1.2129005682228879e+02 + 21 -3.1150473702765758e+01 2.4466558525686946e+02 6.2302442269328033e+01 + 22 -8.1423238542844469e+00 -2.8290409159807524e+02 8.7726220588161485e+00 + 23 4.9046503898297907e+01 -2.2644433731837914e+01 -1.1694374612937432e+02 + 24 1.3937945191989905e+02 -8.8987379912017815e+01 1.6769570385333179e+02 + 25 1.9475811862357543e+02 1.6286504018802961e+02 -7.3347795242119290e+01 + 26 -7.1269892127955814e+01 -1.7809478750663267e+01 1.2294479367367137e+02 + 27 -6.8391617680507068e+01 -1.9982341830153047e+02 -1.5647303273515331e+02 + 28 1.1385695414507123e+02 1.5287346821313133e+02 1.0714748544581370e+02 + 29 -1.5588139712715383e+02 2.7338214923901506e+02 -7.3538964341222570e+00 + 30 -7.2869896720068823e+01 2.8621045994576667e+02 -7.7726624384066369e+01 + 31 -1.0966168562269243e+02 4.7983060114615256e+01 2.2592123146266931e+02 + 32 1.1016957264107833e+02 -8.2701371521240517e+01 -8.3482985240418913e+01 +run_vdwl: 36279.0101522508 +run_coul: 0 +run_stress: ! |2- + 6.8617284985816324e+04 5.8840338251294852e+04 4.9173412724151705e+04 -8.7320720548068912e+03 -1.4804674260124822e+04 1.4286081929042008e+04 +run_forces: ! |2 + 1 -1.8801881199148622e+04 -2.2952295535468311e+03 7.7538322152248875e+03 + 2 -4.1204309984197471e+03 3.9974180085520034e+03 4.3473920721632103e+03 + 3 -5.3203316436746388e+02 -2.0904013776410811e+03 -2.1889617008630403e+03 + 4 4.2748949639632571e+02 -9.0574308491180966e+02 -3.1452289507637983e+02 + 5 9.6209046948319392e+03 -8.2581113904265112e+03 -1.0446350545430003e+04 + 6 8.9357703719184465e+03 -2.1627075238994030e+03 -2.7910760895159028e+03 + 7 -1.6771483557857286e+04 1.6311574435610137e+04 2.9013646076183518e+03 + 8 4.9281165530366775e+02 -1.9418868071717516e+03 -1.6251488823914694e+03 + 9 -5.8575452704647057e+02 6.4867039915392695e+02 -1.1994332775824771e+03 + 10 -7.5002177028330408e+00 1.3371970267938212e+02 1.7086029496424015e+02 + 11 -7.4112330774614770e+02 4.9496307880222747e+02 -2.7399350083367693e+02 + 12 9.4442081296446895e+02 5.5726294596568221e+02 -4.7445042822603352e+02 + 13 -2.9823453070251580e+03 -1.1243383556731744e+03 2.0393260589681713e+03 + 14 1.4690379110331942e+03 6.8718012562597205e+03 7.4104265907919626e+02 + 15 2.9352021540986340e+02 -6.8464019908249000e+01 -1.5697867591332192e+03 + 16 -1.1187452835505692e+03 -5.0942719099587237e+02 6.1184598184252911e+02 + 17 -1.7474509810876432e+03 -6.0457148035539185e+03 -1.6485264046696952e+03 + 18 4.4607104164218515e+02 3.4893057128796488e+02 -1.0683802675857635e+03 + 19 2.6846560299595676e+03 -1.9604404111237366e+03 7.5179155996129294e+00 + 20 3.1467440677843548e+01 -1.9394341540596807e+02 -1.5452870297451850e+02 + 21 -4.8572604737843960e+01 -5.2368368433832117e+01 5.2006926244007140e+01 + 22 -3.1057917866565361e+02 -3.6203364410569662e+02 -1.9818927476283253e+02 + 23 -3.2519516257159461e+02 1.7981634008567576e+03 -1.0689607287023916e+03 + 24 3.7024818762000746e+02 -1.0714406761271573e+03 -4.7575775136755749e+02 + 25 1.5037085122623180e+03 6.9844106766958621e+03 3.2093828527254896e+03 + 26 1.3948771623559989e+04 -1.2357848450183317e+04 -1.9266918517779788e+04 + 27 -2.3736463612225989e+03 1.7097162179598547e+03 9.9541308990791049e+02 + 28 8.2302550220349713e+03 -1.5285255401371217e+03 1.6767520845541083e+04 + 29 1.2644427071475491e+03 3.0966783186225307e+03 1.2562218506756633e+03 + 30 -6.1186918063631140e+02 3.2678985634373731e+02 3.1389427530946418e+03 + 31 3.6223572246865723e+02 -3.9937104153443983e+02 7.4861364047401173e+02 + 32 5.2799586554934969e+01 4.7896785990086791e+01 2.3701962771752182e+01 +... diff --git a/unittest/force-styles/tests/pair_table_beck.txt b/unittest/force-styles/tests/pair_table_beck.txt index 279c3a4ec8..f1fa321b95 100644 --- a/unittest/force-styles/tests/pair_table_beck.txt +++ b/unittest/force-styles/tests/pair_table_beck.txt @@ -1,3 +1,4 @@ +# DATE: 2020-06-25 UNITS: metal # Pair potential beck for atom types 1 1: i,r,energy,force beck_1_1