Loading unittest/force-styles/tests/atomic-pair-beck.yaml 0 → 100644 +89 −0 Original line number Diff line number Diff line --- lammps_version: 5 May 2020 date_generated: Fri May 29 23:03:56 202 epsilon: 5e-13 prerequisites: ! | pair beck pre_commands: ! "" post_commands: ! "" input_file: in.metal pair_style: beck 8.0 pair_coeff: ! | * * 399.671876712 0.0000867636112694 0.675 4.390 0.0003746 extract: ! "" natoms: 32 init_vdwl: 1.66849238207407 init_coul: 0 init_stress: ! |2- 6.1946492027972404e+00 6.0610401681504031e+00 5.8874026063063027e+00 2.0726580449163334e-01 -2.1210358381150402e-02 -8.9415206710373632e-02 init_forces: ! |2 1 1.3461900394737727e-02 6.5533756999997514e-02 1.4237872442993231e-02 2 -2.2001295058229293e-02 -7.7577892675173676e-02 4.8895381504244245e-02 3 -3.8355321310590842e-02 1.8998901369582208e-01 -4.8534413845491987e-02 4 2.0908397403653120e-02 -9.9066133471829507e-03 -5.2618404621888791e-02 5 5.6008413285742943e-02 1.4266663676059177e-01 3.5487860003475480e-02 6 4.1552391315214640e-02 2.9642295818965540e-02 -6.9640527313145524e-03 7 -6.4155546338495531e-02 8.9301753662287431e-02 -1.0225594492251038e-02 8 -6.8587454530339181e-02 -6.0829072460699019e-02 4.4680192372352157e-02 9 1.4366068084628779e-02 -5.5192739062379342e-02 -2.8199665426874354e-02 10 -3.2697020137945426e-02 -1.4472840833849865e-01 -1.1516072301151395e-01 11 -4.0401272775621749e-02 -5.0402863652537766e-02 4.2969197955886877e-02 12 3.0908680522400853e-02 -8.8120244682990290e-02 -3.9791730348124072e-03 13 -1.8590573722270808e-02 2.4570208793050888e-02 -4.7073683796082830e-02 14 5.6668375025959478e-02 -1.8707912728432311e-02 7.0129358554758631e-02 15 -3.1927218888703902e-02 3.1638289816481119e-02 -2.8162305616276015e-02 16 1.1004228662297498e-01 -9.1784877039153903e-02 3.7455203521200797e-02 17 4.3874110245807819e-02 1.3058123196818050e-01 -1.6078473769521027e-03 18 -1.4775127341828609e-01 -3.5651204509355827e-02 -7.0713632767376855e-02 19 -1.5579381030276077e-01 -8.1556836651658929e-02 3.7492096273267952e-02 20 2.4262148379494725e-02 1.9762082263477969e-02 -3.4093995578969472e-02 21 1.6276229496394426e-01 5.0791551806626443e-02 4.3245302504611970e-03 22 2.9902892016107122e-03 -8.1966958497093984e-02 -1.1772409284568715e-02 23 4.6987757456384310e-02 1.2308546678645645e-01 -8.0566592858748287e-02 24 1.2795842643544919e-01 9.4726039728295089e-02 8.3748527603806494e-02 25 6.9925312569454001e-02 4.2197723376563032e-03 -4.6744098396536010e-02 26 -5.1856965454314494e-02 -1.5105237093212906e-01 1.2862892457220249e-01 27 4.6163842770781172e-02 -4.7145325061707204e-03 -2.0770804982978008e-04 28 1.1137380521941312e-02 5.7570784613877449e-02 7.3702490118429637e-02 29 4.8892659559179465e-02 1.0734409875108311e-01 -3.2134989283157988e-03 30 -4.2587399053040723e-02 -3.0047441564997463e-02 -8.4420708024142574e-02 31 -2.0646215864156710e-02 -1.1590109109011101e-01 7.4785523155347783e-02 32 -1.9351936790460383e-01 -6.3281924064284692e-02 -2.2278650486481616e-02 run_vdwl: 1.66727313959022 run_coul: 0 run_stress: ! |2- 6.1925536052639654e+00 6.0572952427592908e+00 5.8826299176822126e+00 2.0544339243117685e-01 -2.2313076013814197e-02 -9.0766973890911720e-02 run_forces: ! |2 1 1.0239633039926725e-02 6.5143827450340364e-02 1.3356826483242093e-02 2 -2.2314719471620656e-02 -7.7524048072324103e-02 4.8999120956964244e-02 3 -3.9043356167461310e-02 1.8727112838178461e-01 -5.0358319798713573e-02 4 2.1555032357536419e-02 -9.6560594717705842e-03 -5.2219716189557459e-02 5 5.5684800051774425e-02 1.4098076904655099e-01 3.6430385066003400e-02 6 4.2103920880822591e-02 2.9054969006626474e-02 -8.0777612688504273e-03 7 -6.4964007845713198e-02 9.0824767968312611e-02 -1.1492723622049571e-02 8 -6.9887913442026883e-02 -6.1361833172215080e-02 4.5061146458178193e-02 9 1.5493100590754061e-02 -5.6306897489850329e-02 -2.9234346430697500e-02 10 -3.0007119247408176e-02 -1.4355108862388466e-01 -1.1246502108073943e-01 11 -4.0156583919137311e-02 -5.1238608597329385e-02 4.2111943233834694e-02 12 3.2215137822304681e-02 -8.8013573252647803e-02 -4.0049313931954829e-03 13 -1.9322692597672969e-02 2.3710729929784284e-02 -4.6453771737164938e-02 14 5.7508119494667061e-02 -1.5717550633209541e-02 6.8891636737719267e-02 15 -3.1551853669997326e-02 3.2002272431756511e-02 -2.7508264035627245e-02 16 1.0688913507194681e-01 -9.0842064004416773e-02 3.6419114836833077e-02 17 4.4576981542844771e-02 1.3022472735575572e-01 -7.5802578101500360e-04 18 -1.4789240022198286e-01 -3.4554799550127843e-02 -7.1472575936121843e-02 19 -1.5516657001979403e-01 -8.1733453439229858e-02 3.6527707276003518e-02 20 2.3565107656625076e-02 2.0131835166166397e-02 -3.4090223526710393e-02 21 1.6266310464239428e-01 4.8905845528845679e-02 4.9357147579654733e-03 22 3.9108118507976131e-03 -8.1159765340878515e-02 -1.0833146931204877e-02 23 4.9862133468538940e-02 1.2418637390189499e-01 -7.7818397268800285e-02 24 1.2773306915414476e-01 9.4426377034667608e-02 8.4499929493330947e-02 25 7.0365782722834294e-02 4.4772437383421562e-03 -4.6793954837637514e-02 26 -5.0367468327228382e-02 -1.4927976328251297e-01 1.2849283650241430e-01 27 4.6468158313960936e-02 -4.1893768988097574e-03 -1.3381219210924535e-03 28 1.1447648870047913e-02 5.8175458417239131e-02 7.3359281810092353e-02 29 4.7807507958107280e-02 1.0732101464030744e-01 -1.9887006822288077e-03 30 -4.2515399306546596e-02 -2.9914522212438972e-02 -8.4055981768013960e-02 31 -2.1955842603439347e-02 -1.1661294560481096e-01 7.4709136906302168e-02 32 -1.9494325864999937e-01 -6.5180990351917406e-02 -2.2830796309462689e-02 ... unittest/force-styles/tests/mol-pair-lj_gromacs.yaml 0 → 100644 +90 −0 Original line number Diff line number Diff line --- lammps_version: 5 May 2020 date_generated: Fri May 29 16:56:24 202 epsilon: 5e-14 prerequisites: ! | atom full pair lj/gromacs pre_commands: ! "" post_commands: ! | pair_modify mix arithmetic input_file: in.fourmol pair_style: lj/gromacs 7.0 8.0 pair_coeff: ! | 1 1 0.02 2.5 2 2 0.005 1.0 2 4 0.005 0.5 3 3 0.02 3.2 4 4 0.015 3.1 5 5 0.015 3.1 extract: ! "" natoms: 29 init_vdwl: 749.251137926933 init_coul: 0 init_stress: ! |2- 2.1793860702765442e+03 2.1988973006739548e+03 4.6653997757046463e+03 -7.5956547840977657e+02 2.4751222555462579e+01 6.6652036392888783e+02 init_forces: ! |2 21 -7.1566111224941466e+01 -8.1615827868082974e+01 2.2589571836321912e+02 22 -1.0808840768280938e+02 -2.6193799457291625e+01 -1.6957912850017635e+02 23 1.7964463869979215e+02 1.0782102703536296e+02 -5.6305812800990886e+01 19 3.1550999538731934e-04 -2.3547436076981214e-04 1.7446585950403025e-03 18 -1.8906384130316218e-02 -3.3289903319877120e-02 3.1002159524994338e-02 20 -9.9838046573368978e-04 -1.0247297702073541e-03 3.7554152920346243e-04 28 -1.8041315712092242e+02 7.7534077323673401e+01 -1.2206962346673878e+02 4 -7.8711096705734178e+00 2.1350518625352004e+00 -5.5954532185292409e+00 10 5.3118875219106906e+02 -6.1040990846582008e+02 -1.8355872692632030e+02 11 -2.3530157705659089e+00 -5.9077647630874743e+00 -9.6590731306483839e+00 12 1.7527175533257864e+01 1.0633135125931815e+01 -7.9254547977128738e+00 14 -3.3852681640762352e+00 6.8636522241558806e-01 -8.7507232324127902e+00 3 -1.3528903744071795e+02 -3.8704313350789641e+02 -1.4568978426110141e+02 6 -8.3190665577017865e+02 9.6394165359849262e+02 1.1509101493138858e+03 7 5.8203416066086497e+01 -3.3609013622066345e+02 -1.7179626006589660e+03 15 -2.0454548597533184e-01 8.4846210333850411e+00 3.0131584888936684e+00 8 1.4451392646293456e+02 -1.0927476052490434e+02 3.9990594285329479e+02 9 7.9156945283109010e+01 8.5273009784086454e+01 3.5032175698457490e+02 16 4.6326331470737182e+02 -3.3087730575251749e+02 -1.1893030172945128e+03 17 -4.5334322060638561e+02 3.1554297967903818e+02 1.2058423415750960e+03 5 -2.5176757267276133e+00 -4.0521510680612858e+00 1.2152704057983797e+01 13 8.0986467977388905e+00 -3.2098054691860876e+00 -1.4896764422516037e-01 2 1.5828554633239543e+02 1.3025008851080227e+02 -1.8629682361873012e+02 1 -2.3333371439495661e+01 2.6994575219508323e+02 3.3272825313673854e+02 27 5.1810361121351349e+01 -2.2705479029845463e+02 9.0849203605408761e+01 29 1.2861062995923899e+02 1.4952717734503142e+02 3.1216039459072466e+01 24 3.6591426187016836e+01 -2.1181596907066427e+02 1.1218306307928425e+02 25 -1.4851496071422233e+02 2.3907129289749438e+01 -1.2485640694330584e+02 26 1.1191134673083012e+02 1.8789783456849366e+02 1.2650143217269781e+01 run_vdwl: 146.15575719602 run_coul: 0 run_stress: ! |2- 6.2608035182867502e+02 6.7186461286200517e+02 4.8484847453761853e+02 -3.1994914560659902e+02 -2.8454770801518002e+01 1.2292146057509750e+02 run_forces: ! |2 21 -9.9359866079055514e+00 -1.2018044268816880e+01 3.8871033597676345e+01 22 -1.8317759455531416e+01 -4.4399925525744806e+00 -2.9440613291059400e+01 23 2.8242488788859244e+01 1.6470730203128170e+01 -9.4179961635146547e+00 19 2.5237035695420342e-04 -2.3897699023843862e-04 1.6765558437881385e-03 18 -1.8105964829099427e-02 -3.1466548764589292e-02 2.9611748980726414e-02 20 -8.8360803344684634e-04 -9.1649277814230036e-04 3.6622203059894030e-04 28 -2.5472491462737928e+01 1.1754687221646966e+01 -1.7174776671148638e+01 4 -8.6006926302907907e+00 3.1744204069114930e+00 -6.2092172936082353e+00 10 6.4812482412786068e+01 -7.6374988223988879e+01 -7.5660088701897905e+01 11 -6.2988689831808973e+00 -8.0952577500251213e+00 -1.6391411468971999e+01 12 1.4369447518025066e+01 1.2193303985668861e+01 -8.2528018928818252e+00 14 -2.7952390796961164e+00 4.3888836965868994e-01 -7.1101044440471428e+00 3 -2.4823736955439679e+02 1.0508781293562058e+02 8.6172402565047776e+01 6 1.1683402205982716e+02 -9.8726785920479415e+01 -1.4208741138786152e+02 7 3.8041576190481150e+00 -1.0704953181094805e+01 -4.2399881130260994e+01 15 -3.9779450267415739e-01 8.1106062400072290e+00 3.0711091987572563e+00 8 -1.9935816728655603e+01 1.9886802961162925e+01 5.5348113833615706e+01 9 1.1205804474540194e+01 1.3198927882661575e+01 4.9879830767324208e+01 16 5.2787469620402128e+01 -6.7733542160278702e+01 1.5088305226468673e+01 17 -1.4633172229966092e+01 1.0014125748924098e+01 4.0800214563713354e+01 5 -1.7308376011665407e+00 -2.5575751500351536e+00 1.0273464100488859e+01 13 7.3377131420587967e+00 -2.7954994026129980e+00 -1.0299429376473945e-01 2 1.8550229074295306e+01 1.4016240276207807e+01 -2.2757526592444570e+01 1 1.2964048166307254e+01 8.0892504914468461e+01 6.0323138623572646e+01 27 3.4724766463282917e+00 -3.8995419418540514e+01 1.1703248881149843e+01 29 2.2007769118978800e+01 2.7247221587063649e+01 5.4673542804259307e+00 24 1.2413323041041599e+01 -3.6423443806571285e+01 2.3794728955241478e+01 25 -3.0031401614640423e+01 5.3796404363583212e+00 -2.5778429343614480e+01 26 1.7604735970849916e+01 3.1032210684062360e+01 1.9586535547389803e+00 ... unittest/force-styles/tests/mol-pair-lj_gromacs_coul_gromacs.yaml 0 → 100644 +90 −0 Original line number Diff line number Diff line --- lammps_version: 5 May 2020 date_generated: Fri May 29 23:00:17 202 epsilon: 5e-14 prerequisites: ! | atom full pair lj/gromacs/coul/gromacs pre_commands: ! "" post_commands: ! | pair_modify mix arithmetic input_file: in.fourmol pair_style: lj/gromacs/coul/gromacs 7.0 8.0 pair_coeff: ! | 1 1 0.02 2.5 2 2 0.005 1.0 2 4 0.005 0.5 3 3 0.02 3.2 4 4 0.015 3.1 5 5 0.015 3.1 extract: ! "" natoms: 29 init_vdwl: 749.251137926933 init_coul: -94.9886402094888 init_stress: ! |2- 2.1552561531218485e+03 2.1550255017432773e+03 4.6249224326075973e+03 -7.5359058306584893e+02 1.7747577837935879e+01 6.7153011411602813e+02 init_forces: ! |2 21 -6.9216801107529506e+01 -7.7540425740314305e+01 2.1556702302226054e+02 22 -1.0638935735173213e+02 -2.6270893015502544e+01 -1.6297592475219733e+02 23 1.7499638826838913e+02 1.0435702176947638e+02 -5.2085454299464210e+01 19 1.5901967579483638e+00 -1.2252505432489043e+00 5.9348510556003458e+00 18 1.3198601303612076e+00 6.3729237492223865e+00 -9.7031056018612176e+00 20 -3.1764300504932810e+00 -4.1816263924393864e+00 4.5950672663569696e+00 28 -1.7529561093172813e+02 7.2824409510325737e+01 -1.1821767641024830e+02 4 -7.8195539839911401e+00 2.1451967639942007e+00 -5.9041143405357257e+00 10 5.3089511229362836e+02 -6.0998478570024906e+02 -1.8376190076903140e+02 11 -3.3238151558098248e+00 -4.6622820412480737e+00 -1.0103869960811206e+01 12 2.0852131158021709e+01 9.8436645223302115e+00 -6.6236969819772060e+00 14 -4.5407369802833024e+00 1.2542329727829518e+00 -8.8243401990041868e+00 3 -1.3530454726581058e+02 -3.8712939842519984e+02 -1.4565941668340852e+02 6 -8.2984753171651244e+02 9.6016320279506215e+02 1.1479161709711789e+03 7 5.7790982692984755e+01 -3.3549002025538402e+02 -1.7142784722881597e+03 15 9.4399958785642155e-02 8.4261817895351943e+00 1.9685504399990159e+00 8 1.4280513665193016e+02 -1.0509295266700725e+02 4.0233496556664352e+02 9 8.0984846358577755e+01 7.9600519879362793e+01 3.5197302607973376e+02 16 4.6221413953962661e+02 -3.3100415606026348e+02 -1.1865818790383155e+03 17 -4.5573958432062608e+02 3.2078844526438775e+02 1.1988062651520911e+03 5 -2.9163954622631838e+00 -3.3469203159121546e+00 1.2074681739960770e+01 13 8.0016196813840050e+00 -3.0548108866452219e+00 -3.3344546260108471e-01 2 1.5827172078122189e+02 1.2722226878839314e+02 -1.8784141436248217e+02 1 -2.1237559496910045e+01 2.6925994468916957e+02 3.3336901232630009e+02 27 4.8633559941452859e+01 -2.1563836677030434e+02 8.6569402670577887e+01 29 1.2695735068811611e+02 1.4275665966842291e+02 3.1866592810219235e+01 24 3.4720244901083518e+01 -2.0076355780992097e+02 1.0771713240706835e+02 25 -1.4503795822090635e+02 2.0526762169051700e+01 -1.2092011583004250e+02 26 1.0971819224108398e+02 1.7984401229212241e+02 1.3122085472149342e+01 run_vdwl: 147.106223505251 run_coul: -88.0181496295026 run_stress: ! |2- 6.0473673500614530e+02 6.2468290742213208e+02 4.5723269818457078e+02 -3.0636033356604156e+02 -2.7697660163542309e+01 1.2424596365996064e+02 run_forces: ! |2 21 -9.2996435734693979e+00 -9.7112803360741147e+00 3.4275230308096020e+01 22 -1.8328831615598830e+01 -4.5784962683180899e+00 -2.6511981530769187e+01 23 2.6350733448566761e+01 1.5314306924839622e+01 -6.7524710023215677e+00 19 2.0659518977595299e+00 -1.5604856358322019e+00 5.5957940240817141e+00 18 2.2116782957255141e-01 6.8668483269884364e+00 -7.9775022652038485e+00 20 -2.9208126649228521e+00 -4.1104827973220139e+00 3.6726287424252271e+00 28 -2.3515150345794389e+01 8.8574909946771463e+00 -1.5691635313340278e+01 4 -8.7492567283090263e+00 3.2826600712649410e+00 -6.5529992331834324e+00 10 6.4056301224226530e+01 -7.5497227469537208e+01 -7.5488789359613989e+01 11 -7.4130718443226131e+00 -6.6926501053343390e+00 -1.7013146563054732e+01 12 1.7823653418358468e+01 1.1384723402053535e+01 -6.7994740155030762e+00 14 -4.3211606596874050e+00 1.0459777790671654e+00 -7.1177090446032070e+00 3 -2.4589142354441532e+02 1.0308967796017140e+02 8.4915025450855552e+01 6 1.1601659265069097e+02 -9.9548533013862013e+01 -1.4186378024518066e+02 7 3.8305696134925711e+00 -1.0848631948937308e+01 -4.2030935219195563e+01 15 -2.8522141189532446e-01 7.8447367612325438e+00 1.9580561988106853e+00 8 -2.0151208426198728e+01 2.2723632239461111e+01 5.6642537901157702e+01 9 1.3841034325332599e+01 6.0239966665819278e+00 5.3329932980427941e+01 16 5.2328744483151631e+01 -6.7952312359117400e+01 1.4731525384678141e+01 17 -1.8341951384201863e+01 1.6737505351966501e+01 3.6796280312203002e+01 5 -2.2205547755496640e+00 -1.8705786897575125e+00 1.0433248492709971e+01 13 7.2933361929821308e+00 -2.5792036639391167e+00 -4.0831889828000661e-01 2 1.9597653216372638e+01 1.1990817387976653e+01 -2.5458994025283527e+01 1 1.4638986050558614e+01 7.9003500887296738e+01 6.1783710067766307e+01 27 1.0626051530702441e+00 -3.2326397779922907e+01 9.4000010798252909e+00 29 2.3208115385261358e+01 2.3808036015088103e+01 6.4468020318486037e+00 24 1.0934877607047740e+01 -3.0753036692271866e+01 2.1479344426514839e+01 25 -2.9420615617561008e+01 3.0786845149171138e+00 -2.4386104157423823e+01 26 1.7588580095482119e+01 2.6976721476643121e+01 2.5937234715558533e+00 ... 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unittest/force-styles/tests/atomic-pair-beck.yaml 0 → 100644 +89 −0 Original line number Diff line number Diff line --- lammps_version: 5 May 2020 date_generated: Fri May 29 23:03:56 202 epsilon: 5e-13 prerequisites: ! | pair beck pre_commands: ! "" post_commands: ! "" input_file: in.metal pair_style: beck 8.0 pair_coeff: ! | * * 399.671876712 0.0000867636112694 0.675 4.390 0.0003746 extract: ! "" natoms: 32 init_vdwl: 1.66849238207407 init_coul: 0 init_stress: ! |2- 6.1946492027972404e+00 6.0610401681504031e+00 5.8874026063063027e+00 2.0726580449163334e-01 -2.1210358381150402e-02 -8.9415206710373632e-02 init_forces: ! |2 1 1.3461900394737727e-02 6.5533756999997514e-02 1.4237872442993231e-02 2 -2.2001295058229293e-02 -7.7577892675173676e-02 4.8895381504244245e-02 3 -3.8355321310590842e-02 1.8998901369582208e-01 -4.8534413845491987e-02 4 2.0908397403653120e-02 -9.9066133471829507e-03 -5.2618404621888791e-02 5 5.6008413285742943e-02 1.4266663676059177e-01 3.5487860003475480e-02 6 4.1552391315214640e-02 2.9642295818965540e-02 -6.9640527313145524e-03 7 -6.4155546338495531e-02 8.9301753662287431e-02 -1.0225594492251038e-02 8 -6.8587454530339181e-02 -6.0829072460699019e-02 4.4680192372352157e-02 9 1.4366068084628779e-02 -5.5192739062379342e-02 -2.8199665426874354e-02 10 -3.2697020137945426e-02 -1.4472840833849865e-01 -1.1516072301151395e-01 11 -4.0401272775621749e-02 -5.0402863652537766e-02 4.2969197955886877e-02 12 3.0908680522400853e-02 -8.8120244682990290e-02 -3.9791730348124072e-03 13 -1.8590573722270808e-02 2.4570208793050888e-02 -4.7073683796082830e-02 14 5.6668375025959478e-02 -1.8707912728432311e-02 7.0129358554758631e-02 15 -3.1927218888703902e-02 3.1638289816481119e-02 -2.8162305616276015e-02 16 1.1004228662297498e-01 -9.1784877039153903e-02 3.7455203521200797e-02 17 4.3874110245807819e-02 1.3058123196818050e-01 -1.6078473769521027e-03 18 -1.4775127341828609e-01 -3.5651204509355827e-02 -7.0713632767376855e-02 19 -1.5579381030276077e-01 -8.1556836651658929e-02 3.7492096273267952e-02 20 2.4262148379494725e-02 1.9762082263477969e-02 -3.4093995578969472e-02 21 1.6276229496394426e-01 5.0791551806626443e-02 4.3245302504611970e-03 22 2.9902892016107122e-03 -8.1966958497093984e-02 -1.1772409284568715e-02 23 4.6987757456384310e-02 1.2308546678645645e-01 -8.0566592858748287e-02 24 1.2795842643544919e-01 9.4726039728295089e-02 8.3748527603806494e-02 25 6.9925312569454001e-02 4.2197723376563032e-03 -4.6744098396536010e-02 26 -5.1856965454314494e-02 -1.5105237093212906e-01 1.2862892457220249e-01 27 4.6163842770781172e-02 -4.7145325061707204e-03 -2.0770804982978008e-04 28 1.1137380521941312e-02 5.7570784613877449e-02 7.3702490118429637e-02 29 4.8892659559179465e-02 1.0734409875108311e-01 -3.2134989283157988e-03 30 -4.2587399053040723e-02 -3.0047441564997463e-02 -8.4420708024142574e-02 31 -2.0646215864156710e-02 -1.1590109109011101e-01 7.4785523155347783e-02 32 -1.9351936790460383e-01 -6.3281924064284692e-02 -2.2278650486481616e-02 run_vdwl: 1.66727313959022 run_coul: 0 run_stress: ! |2- 6.1925536052639654e+00 6.0572952427592908e+00 5.8826299176822126e+00 2.0544339243117685e-01 -2.2313076013814197e-02 -9.0766973890911720e-02 run_forces: ! |2 1 1.0239633039926725e-02 6.5143827450340364e-02 1.3356826483242093e-02 2 -2.2314719471620656e-02 -7.7524048072324103e-02 4.8999120956964244e-02 3 -3.9043356167461310e-02 1.8727112838178461e-01 -5.0358319798713573e-02 4 2.1555032357536419e-02 -9.6560594717705842e-03 -5.2219716189557459e-02 5 5.5684800051774425e-02 1.4098076904655099e-01 3.6430385066003400e-02 6 4.2103920880822591e-02 2.9054969006626474e-02 -8.0777612688504273e-03 7 -6.4964007845713198e-02 9.0824767968312611e-02 -1.1492723622049571e-02 8 -6.9887913442026883e-02 -6.1361833172215080e-02 4.5061146458178193e-02 9 1.5493100590754061e-02 -5.6306897489850329e-02 -2.9234346430697500e-02 10 -3.0007119247408176e-02 -1.4355108862388466e-01 -1.1246502108073943e-01 11 -4.0156583919137311e-02 -5.1238608597329385e-02 4.2111943233834694e-02 12 3.2215137822304681e-02 -8.8013573252647803e-02 -4.0049313931954829e-03 13 -1.9322692597672969e-02 2.3710729929784284e-02 -4.6453771737164938e-02 14 5.7508119494667061e-02 -1.5717550633209541e-02 6.8891636737719267e-02 15 -3.1551853669997326e-02 3.2002272431756511e-02 -2.7508264035627245e-02 16 1.0688913507194681e-01 -9.0842064004416773e-02 3.6419114836833077e-02 17 4.4576981542844771e-02 1.3022472735575572e-01 -7.5802578101500360e-04 18 -1.4789240022198286e-01 -3.4554799550127843e-02 -7.1472575936121843e-02 19 -1.5516657001979403e-01 -8.1733453439229858e-02 3.6527707276003518e-02 20 2.3565107656625076e-02 2.0131835166166397e-02 -3.4090223526710393e-02 21 1.6266310464239428e-01 4.8905845528845679e-02 4.9357147579654733e-03 22 3.9108118507976131e-03 -8.1159765340878515e-02 -1.0833146931204877e-02 23 4.9862133468538940e-02 1.2418637390189499e-01 -7.7818397268800285e-02 24 1.2773306915414476e-01 9.4426377034667608e-02 8.4499929493330947e-02 25 7.0365782722834294e-02 4.4772437383421562e-03 -4.6793954837637514e-02 26 -5.0367468327228382e-02 -1.4927976328251297e-01 1.2849283650241430e-01 27 4.6468158313960936e-02 -4.1893768988097574e-03 -1.3381219210924535e-03 28 1.1447648870047913e-02 5.8175458417239131e-02 7.3359281810092353e-02 29 4.7807507958107280e-02 1.0732101464030744e-01 -1.9887006822288077e-03 30 -4.2515399306546596e-02 -2.9914522212438972e-02 -8.4055981768013960e-02 31 -2.1955842603439347e-02 -1.1661294560481096e-01 7.4709136906302168e-02 32 -1.9494325864999937e-01 -6.5180990351917406e-02 -2.2830796309462689e-02 ...
unittest/force-styles/tests/mol-pair-lj_gromacs.yaml 0 → 100644 +90 −0 Original line number Diff line number Diff line --- lammps_version: 5 May 2020 date_generated: Fri May 29 16:56:24 202 epsilon: 5e-14 prerequisites: ! | atom full pair lj/gromacs pre_commands: ! "" post_commands: ! | pair_modify mix arithmetic input_file: in.fourmol pair_style: lj/gromacs 7.0 8.0 pair_coeff: ! | 1 1 0.02 2.5 2 2 0.005 1.0 2 4 0.005 0.5 3 3 0.02 3.2 4 4 0.015 3.1 5 5 0.015 3.1 extract: ! "" natoms: 29 init_vdwl: 749.251137926933 init_coul: 0 init_stress: ! |2- 2.1793860702765442e+03 2.1988973006739548e+03 4.6653997757046463e+03 -7.5956547840977657e+02 2.4751222555462579e+01 6.6652036392888783e+02 init_forces: ! |2 21 -7.1566111224941466e+01 -8.1615827868082974e+01 2.2589571836321912e+02 22 -1.0808840768280938e+02 -2.6193799457291625e+01 -1.6957912850017635e+02 23 1.7964463869979215e+02 1.0782102703536296e+02 -5.6305812800990886e+01 19 3.1550999538731934e-04 -2.3547436076981214e-04 1.7446585950403025e-03 18 -1.8906384130316218e-02 -3.3289903319877120e-02 3.1002159524994338e-02 20 -9.9838046573368978e-04 -1.0247297702073541e-03 3.7554152920346243e-04 28 -1.8041315712092242e+02 7.7534077323673401e+01 -1.2206962346673878e+02 4 -7.8711096705734178e+00 2.1350518625352004e+00 -5.5954532185292409e+00 10 5.3118875219106906e+02 -6.1040990846582008e+02 -1.8355872692632030e+02 11 -2.3530157705659089e+00 -5.9077647630874743e+00 -9.6590731306483839e+00 12 1.7527175533257864e+01 1.0633135125931815e+01 -7.9254547977128738e+00 14 -3.3852681640762352e+00 6.8636522241558806e-01 -8.7507232324127902e+00 3 -1.3528903744071795e+02 -3.8704313350789641e+02 -1.4568978426110141e+02 6 -8.3190665577017865e+02 9.6394165359849262e+02 1.1509101493138858e+03 7 5.8203416066086497e+01 -3.3609013622066345e+02 -1.7179626006589660e+03 15 -2.0454548597533184e-01 8.4846210333850411e+00 3.0131584888936684e+00 8 1.4451392646293456e+02 -1.0927476052490434e+02 3.9990594285329479e+02 9 7.9156945283109010e+01 8.5273009784086454e+01 3.5032175698457490e+02 16 4.6326331470737182e+02 -3.3087730575251749e+02 -1.1893030172945128e+03 17 -4.5334322060638561e+02 3.1554297967903818e+02 1.2058423415750960e+03 5 -2.5176757267276133e+00 -4.0521510680612858e+00 1.2152704057983797e+01 13 8.0986467977388905e+00 -3.2098054691860876e+00 -1.4896764422516037e-01 2 1.5828554633239543e+02 1.3025008851080227e+02 -1.8629682361873012e+02 1 -2.3333371439495661e+01 2.6994575219508323e+02 3.3272825313673854e+02 27 5.1810361121351349e+01 -2.2705479029845463e+02 9.0849203605408761e+01 29 1.2861062995923899e+02 1.4952717734503142e+02 3.1216039459072466e+01 24 3.6591426187016836e+01 -2.1181596907066427e+02 1.1218306307928425e+02 25 -1.4851496071422233e+02 2.3907129289749438e+01 -1.2485640694330584e+02 26 1.1191134673083012e+02 1.8789783456849366e+02 1.2650143217269781e+01 run_vdwl: 146.15575719602 run_coul: 0 run_stress: ! |2- 6.2608035182867502e+02 6.7186461286200517e+02 4.8484847453761853e+02 -3.1994914560659902e+02 -2.8454770801518002e+01 1.2292146057509750e+02 run_forces: ! |2 21 -9.9359866079055514e+00 -1.2018044268816880e+01 3.8871033597676345e+01 22 -1.8317759455531416e+01 -4.4399925525744806e+00 -2.9440613291059400e+01 23 2.8242488788859244e+01 1.6470730203128170e+01 -9.4179961635146547e+00 19 2.5237035695420342e-04 -2.3897699023843862e-04 1.6765558437881385e-03 18 -1.8105964829099427e-02 -3.1466548764589292e-02 2.9611748980726414e-02 20 -8.8360803344684634e-04 -9.1649277814230036e-04 3.6622203059894030e-04 28 -2.5472491462737928e+01 1.1754687221646966e+01 -1.7174776671148638e+01 4 -8.6006926302907907e+00 3.1744204069114930e+00 -6.2092172936082353e+00 10 6.4812482412786068e+01 -7.6374988223988879e+01 -7.5660088701897905e+01 11 -6.2988689831808973e+00 -8.0952577500251213e+00 -1.6391411468971999e+01 12 1.4369447518025066e+01 1.2193303985668861e+01 -8.2528018928818252e+00 14 -2.7952390796961164e+00 4.3888836965868994e-01 -7.1101044440471428e+00 3 -2.4823736955439679e+02 1.0508781293562058e+02 8.6172402565047776e+01 6 1.1683402205982716e+02 -9.8726785920479415e+01 -1.4208741138786152e+02 7 3.8041576190481150e+00 -1.0704953181094805e+01 -4.2399881130260994e+01 15 -3.9779450267415739e-01 8.1106062400072290e+00 3.0711091987572563e+00 8 -1.9935816728655603e+01 1.9886802961162925e+01 5.5348113833615706e+01 9 1.1205804474540194e+01 1.3198927882661575e+01 4.9879830767324208e+01 16 5.2787469620402128e+01 -6.7733542160278702e+01 1.5088305226468673e+01 17 -1.4633172229966092e+01 1.0014125748924098e+01 4.0800214563713354e+01 5 -1.7308376011665407e+00 -2.5575751500351536e+00 1.0273464100488859e+01 13 7.3377131420587967e+00 -2.7954994026129980e+00 -1.0299429376473945e-01 2 1.8550229074295306e+01 1.4016240276207807e+01 -2.2757526592444570e+01 1 1.2964048166307254e+01 8.0892504914468461e+01 6.0323138623572646e+01 27 3.4724766463282917e+00 -3.8995419418540514e+01 1.1703248881149843e+01 29 2.2007769118978800e+01 2.7247221587063649e+01 5.4673542804259307e+00 24 1.2413323041041599e+01 -3.6423443806571285e+01 2.3794728955241478e+01 25 -3.0031401614640423e+01 5.3796404363583212e+00 -2.5778429343614480e+01 26 1.7604735970849916e+01 3.1032210684062360e+01 1.9586535547389803e+00 ...
unittest/force-styles/tests/mol-pair-lj_gromacs_coul_gromacs.yaml 0 → 100644 +90 −0 Original line number Diff line number Diff line --- lammps_version: 5 May 2020 date_generated: Fri May 29 23:00:17 202 epsilon: 5e-14 prerequisites: ! | atom full pair lj/gromacs/coul/gromacs pre_commands: ! "" post_commands: ! | pair_modify mix arithmetic input_file: in.fourmol pair_style: lj/gromacs/coul/gromacs 7.0 8.0 pair_coeff: ! | 1 1 0.02 2.5 2 2 0.005 1.0 2 4 0.005 0.5 3 3 0.02 3.2 4 4 0.015 3.1 5 5 0.015 3.1 extract: ! "" natoms: 29 init_vdwl: 749.251137926933 init_coul: -94.9886402094888 init_stress: ! |2- 2.1552561531218485e+03 2.1550255017432773e+03 4.6249224326075973e+03 -7.5359058306584893e+02 1.7747577837935879e+01 6.7153011411602813e+02 init_forces: ! |2 21 -6.9216801107529506e+01 -7.7540425740314305e+01 2.1556702302226054e+02 22 -1.0638935735173213e+02 -2.6270893015502544e+01 -1.6297592475219733e+02 23 1.7499638826838913e+02 1.0435702176947638e+02 -5.2085454299464210e+01 19 1.5901967579483638e+00 -1.2252505432489043e+00 5.9348510556003458e+00 18 1.3198601303612076e+00 6.3729237492223865e+00 -9.7031056018612176e+00 20 -3.1764300504932810e+00 -4.1816263924393864e+00 4.5950672663569696e+00 28 -1.7529561093172813e+02 7.2824409510325737e+01 -1.1821767641024830e+02 4 -7.8195539839911401e+00 2.1451967639942007e+00 -5.9041143405357257e+00 10 5.3089511229362836e+02 -6.0998478570024906e+02 -1.8376190076903140e+02 11 -3.3238151558098248e+00 -4.6622820412480737e+00 -1.0103869960811206e+01 12 2.0852131158021709e+01 9.8436645223302115e+00 -6.6236969819772060e+00 14 -4.5407369802833024e+00 1.2542329727829518e+00 -8.8243401990041868e+00 3 -1.3530454726581058e+02 -3.8712939842519984e+02 -1.4565941668340852e+02 6 -8.2984753171651244e+02 9.6016320279506215e+02 1.1479161709711789e+03 7 5.7790982692984755e+01 -3.3549002025538402e+02 -1.7142784722881597e+03 15 9.4399958785642155e-02 8.4261817895351943e+00 1.9685504399990159e+00 8 1.4280513665193016e+02 -1.0509295266700725e+02 4.0233496556664352e+02 9 8.0984846358577755e+01 7.9600519879362793e+01 3.5197302607973376e+02 16 4.6221413953962661e+02 -3.3100415606026348e+02 -1.1865818790383155e+03 17 -4.5573958432062608e+02 3.2078844526438775e+02 1.1988062651520911e+03 5 -2.9163954622631838e+00 -3.3469203159121546e+00 1.2074681739960770e+01 13 8.0016196813840050e+00 -3.0548108866452219e+00 -3.3344546260108471e-01 2 1.5827172078122189e+02 1.2722226878839314e+02 -1.8784141436248217e+02 1 -2.1237559496910045e+01 2.6925994468916957e+02 3.3336901232630009e+02 27 4.8633559941452859e+01 -2.1563836677030434e+02 8.6569402670577887e+01 29 1.2695735068811611e+02 1.4275665966842291e+02 3.1866592810219235e+01 24 3.4720244901083518e+01 -2.0076355780992097e+02 1.0771713240706835e+02 25 -1.4503795822090635e+02 2.0526762169051700e+01 -1.2092011583004250e+02 26 1.0971819224108398e+02 1.7984401229212241e+02 1.3122085472149342e+01 run_vdwl: 147.106223505251 run_coul: -88.0181496295026 run_stress: ! |2- 6.0473673500614530e+02 6.2468290742213208e+02 4.5723269818457078e+02 -3.0636033356604156e+02 -2.7697660163542309e+01 1.2424596365996064e+02 run_forces: ! |2 21 -9.2996435734693979e+00 -9.7112803360741147e+00 3.4275230308096020e+01 22 -1.8328831615598830e+01 -4.5784962683180899e+00 -2.6511981530769187e+01 23 2.6350733448566761e+01 1.5314306924839622e+01 -6.7524710023215677e+00 19 2.0659518977595299e+00 -1.5604856358322019e+00 5.5957940240817141e+00 18 2.2116782957255141e-01 6.8668483269884364e+00 -7.9775022652038485e+00 20 -2.9208126649228521e+00 -4.1104827973220139e+00 3.6726287424252271e+00 28 -2.3515150345794389e+01 8.8574909946771463e+00 -1.5691635313340278e+01 4 -8.7492567283090263e+00 3.2826600712649410e+00 -6.5529992331834324e+00 10 6.4056301224226530e+01 -7.5497227469537208e+01 -7.5488789359613989e+01 11 -7.4130718443226131e+00 -6.6926501053343390e+00 -1.7013146563054732e+01 12 1.7823653418358468e+01 1.1384723402053535e+01 -6.7994740155030762e+00 14 -4.3211606596874050e+00 1.0459777790671654e+00 -7.1177090446032070e+00 3 -2.4589142354441532e+02 1.0308967796017140e+02 8.4915025450855552e+01 6 1.1601659265069097e+02 -9.9548533013862013e+01 -1.4186378024518066e+02 7 3.8305696134925711e+00 -1.0848631948937308e+01 -4.2030935219195563e+01 15 -2.8522141189532446e-01 7.8447367612325438e+00 1.9580561988106853e+00 8 -2.0151208426198728e+01 2.2723632239461111e+01 5.6642537901157702e+01 9 1.3841034325332599e+01 6.0239966665819278e+00 5.3329932980427941e+01 16 5.2328744483151631e+01 -6.7952312359117400e+01 1.4731525384678141e+01 17 -1.8341951384201863e+01 1.6737505351966501e+01 3.6796280312203002e+01 5 -2.2205547755496640e+00 -1.8705786897575125e+00 1.0433248492709971e+01 13 7.2933361929821308e+00 -2.5792036639391167e+00 -4.0831889828000661e-01 2 1.9597653216372638e+01 1.1990817387976653e+01 -2.5458994025283527e+01 1 1.4638986050558614e+01 7.9003500887296738e+01 6.1783710067766307e+01 27 1.0626051530702441e+00 -3.2326397779922907e+01 9.4000010798252909e+00 29 2.3208115385261358e+01 2.3808036015088103e+01 6.4468020318486037e+00 24 1.0934877607047740e+01 -3.0753036692271866e+01 2.1479344426514839e+01 25 -2.9420615617561008e+01 3.0786845149171138e+00 -2.4386104157423823e+01 26 1.7588580095482119e+01 2.6976721476643121e+01 2.5937234715558533e+00 ...
