Loading unittest/force-styles/tests/mol-pair-coul_cut.yaml 0 → 100644 +86 −0 Original line number Diff line number Diff line --- lammps_version: 5 May 2020 date_generated: Sun May 31 08:39:49 202 epsilon: 5e-14 prerequisites: ! | atom full pair coul/cut pre_commands: ! "" post_commands: ! | pair_modify mix arithmetic input_file: in.fourmol pair_style: coul/cut 8.0 pair_coeff: ! | * * extract: ! | cut_coul 2 natoms: 29 init_vdwl: 0 init_coul: -127.494586297384 init_stress: ! |- -2.6824547034957277e+01 -4.3162775104089022e+01 -5.7507264158338124e+01 -8.2055093564543602e-01 -7.9072701063929465e+00 3.0552092014126533e+00 init_forces: ! |2 21 2.4909407783496178e+00 1.4847928289095484e+00 -1.0503546063193097e+01 22 1.4973505700836185e+00 1.0712683327319574e+00 6.7413935914321712e+00 23 -4.4865766347042468e+00 -3.8185091520236116e+00 4.2817682561025867e+00 19 1.6181330640335625e+00 -1.6591712461142003e+00 5.6543694708933723e+00 18 1.2747707302049942e+00 6.6751091235431907e+00 -9.9139029454048035e+00 20 -3.4516847879389365e+00 -3.1783992642977736e+00 4.2589367844805865e+00 28 4.8464204075747359e+00 -5.2910383050538492e+00 4.0808901405648896e+00 4 5.1555686582278520e-02 1.0144901459000669e-02 -3.0866112200648410e-01 10 -2.9363989744075952e-01 4.2512276557131090e-01 -2.0317384271111175e-01 11 -9.8868358921602750e-01 1.1284880357946445e+00 -5.3995772876854398e-01 12 3.3104189805348057e+00 -7.6522029601079322e-01 1.2706541181424338e+00 14 -1.2285578202646528e+00 4.4726948380599840e-01 -1.5341285475604788e-02 3 -1.5509825092714681e-02 -8.6264917303471161e-02 3.0367577692877928e-02 6 2.0159901805654243e+00 -3.7483112004912753e+00 -2.9733937038705189e+00 7 -3.2885029720170206e-01 7.5012396443748963e-01 3.8958946746344409e+00 15 2.2085158688210516e-01 -1.6336214445566244e-01 -9.6577522905262758e-01 8 -1.7087898110045159e+00 4.1818078578969917e+00 2.4290227133489601e+00 9 1.8279010754687195e+00 -5.6724899047236770e+00 1.6512690951588267e+00 16 -1.0515762083518698e+00 -3.6728607969167482e-01 2.7987602083946292e+00 17 -2.3442527695736954e+00 6.0494781225943264e+00 -7.7669898420813883e+00 5 -3.9871973553557233e-01 7.0523075214913145e-01 -7.8022318023030612e-02 13 -3.8231563183336364e-01 -1.1565866576649098e-02 -8.7140102078706039e-03 2 3.0979928510686561e-01 -2.1737695778193569e+00 -1.8762407787145119e+00 1 2.2407335289699457e+00 -5.8916421262140251e-02 4.2668639853362533e-01 27 -2.8475395052833852e+00 1.1111959093179417e+01 -4.4252374188335644e+00 29 -1.2636120082903082e+00 -6.1719354975176035e+00 9.2219267915908476e-01 24 -2.4197806588078703e+00 9.8687406957238029e+00 -2.3585711007230041e+00 25 3.5804022684917332e+00 -3.1080767536674005e+00 3.9458463586096970e+00 26 -2.0751789623087848e+00 -7.6352193307876766e+00 -4.5052467808202223e-01 run_vdwl: 0 run_coul: -133.983254381457 run_stress: ! |- -2.9029228026762524e+01 -4.7573327487884960e+01 -5.7380698866809482e+01 -3.2224764165452648e+00 -8.3136462136537173e+00 3.8580823835036311e+00 run_forces: ! |2 21 2.6048756220585023e+00 1.2540656998422910e+00 -1.0538494588722333e+01 22 1.8345488139657191e+00 1.3197962019323795e+00 6.8642756779472611e+00 23 -4.9280367530555917e+00 -3.8625255031755548e+00 4.1807704011496369e+00 19 2.0327182516541309e+00 -1.3019753483606640e+00 5.8033133097078853e+00 18 8.4358977397620794e-01 6.2025109786958055e+00 -9.5480427233060539e+00 20 -3.4192262498601749e+00 -3.0630648371509626e+00 3.7539121042840673e+00 28 5.4288186465120187e+00 -4.7839026582106792e+00 3.9346883086822206e+00 4 6.0724031822398217e-02 7.8541943086222477e-03 -3.1674366161858925e-01 10 -2.9862478846390395e-01 4.2089152071376568e-01 -2.1668426311115738e-01 11 -9.9143974025309189e-01 1.1369753216711196e+00 -5.2984874445867702e-01 12 3.3083334611111890e+00 -7.5444201948198408e-01 1.3082963167090651e+00 14 -1.2323774597836901e+00 4.5904597694950711e-01 -1.5357848939833330e-02 3 -1.6070344135957058e-02 -8.8707939298132352e-02 2.9850103957041615e-02 6 1.9568472260395531e+00 -3.7138524896052094e+00 -2.9099850522282180e+00 7 -2.7725075046289444e-01 7.2195129467480568e-01 3.8137333733427647e+00 15 2.3475657449943318e-01 -1.8450627279750365e-01 -9.9683151760569788e-01 8 -1.5985876611329046e+00 4.1287289152384457e+00 2.4505997426206374e+00 9 1.7964752649984477e+00 -5.7446918706703096e+00 1.7239971054438081e+00 16 -1.0757522533553132e+00 -3.5619453393437395e-01 2.7891805803000320e+00 17 -2.3579800359556558e+00 6.1761116527272888e+00 -7.8377116271281464e+00 5 -3.8861466891353741e-01 7.0588082320363477e-01 -8.9502350335743608e-02 13 -3.9245109921014831e-01 -1.7674905846608802e-02 -1.6494449350534152e-02 2 -3.4695487094418276e-02 -2.7916175085207686e+00 -1.6750910798407033e+00 1 2.2564701281641590e+00 -4.6545775177230686e-02 4.5537899149033256e-01 27 -3.0837921407193472e+00 1.1340403815376193e+01 -4.3006741216245246e+00 29 -1.3733091413909575e+00 -6.3164682974104238e+00 7.2301962628542193e-01 24 -2.6293397493852990e+00 1.0164939096175077e+01 -2.6124799008988271e+00 25 4.0555582728585051e+00 -3.0265414368335657e+00 4.3601780061873852e+00 26 -2.3161677444873732e+00 -7.9864440950349662e+00 -5.8725171893851713e-01 ... unittest/force-styles/tests/mol-pair-coul_debye.yaml 0 → 100644 +86 −0 Original line number Diff line number Diff line --- lammps_version: 5 May 2020 date_generated: Sun May 31 08:42:58 202 epsilon: 5e-14 prerequisites: ! | atom full pair coul/debye pre_commands: ! "" post_commands: ! | pair_modify mix arithmetic input_file: in.fourmol pair_style: coul/debye 1.4 8.0 pair_coeff: ! | * * extract: ! | cut_coul 2 natoms: 29 init_vdwl: 0 init_coul: -26.0958890796496 init_stress: ! |- -1.9717664878867801e+01 -1.8897629251703190e+01 -2.3301819302655669e+01 -5.9180580318294780e+00 -4.7032494573201973e+00 2.4875926300325673e+00 init_forces: ! |2 21 2.0560280507088939e+00 2.6412805854043198e+00 -7.4861135535103971e+00 22 2.0339268200811316e+00 1.1889108086319189e-01 5.0303379116035787e+00 23 -4.1179447944335124e+00 -2.7290767582823729e+00 2.4907223002455994e+00 19 2.4843780519609870e+00 1.1634786598648164e+00 4.3688516967971154e+00 18 3.3058320906605793e-01 2.2261211474917917e+00 -7.2945282107817038e+00 20 -2.9393650460841676e+00 -3.4269855062001668e+00 3.2048319905102440e+00 28 3.9278723048824835e+00 -2.8448931691021575e+00 2.9712370170163287e+00 4 3.4091582723472423e-02 5.9131055809660590e-02 2.2253290544824500e-02 10 -1.5287561574780426e-01 2.7515208447201661e-01 -3.9858326415550628e-02 11 -2.2896597757377588e-01 2.4852948599182140e-01 -1.5400167795972866e-01 12 5.5229195825635169e-01 -7.7541021533001506e-02 5.9166342088871830e-02 14 -2.6177072418891539e-01 1.0943000884703635e-01 1.9411960297146100e-01 3 -9.5191886940724797e-03 -5.9356369251504934e-02 -1.4444283520324588e-02 6 1.0805244849847373e+00 -1.6207705195769049e+00 -2.3720785226712739e+00 7 -1.8788369283566839e-01 6.1820171822647652e-01 2.2139575451010325e+00 15 3.0794189652882425e-02 -2.1589650349921966e-01 -2.3038735423531245e-01 8 -3.9917446899664549e-01 1.5633858850922642e+00 2.1738775147317537e+00 9 1.7597038745212415e-01 -1.9040640970370031e+00 -1.3413033146958733e+00 16 -7.6007120576311671e-01 3.5645438018687964e-01 2.5427488090617270e+00 17 3.1766096016691303e-01 6.6445554116424110e-01 -3.0572148560937991e+00 5 -4.2791014584053322e-02 2.9374841199208368e-01 -1.1326794400517502e-02 13 -1.8024482141454290e-01 1.2737423788538763e-01 -4.1589044544211778e-02 2 -1.2679976237167345e+00 -1.0904748779648203e+00 1.4014586033036163e+00 1 1.5042512476598293e+00 6.9523173801636051e-01 -1.5333673942533079e+00 27 -1.1315952141902761e+00 7.4960019253452082e+00 -2.6637288364538811e+00 29 -2.7543534640139833e+00 -4.6411608299539902e+00 -3.1592271326037225e-01 24 -1.5649972189733792e+00 6.8258351148332759e+00 -3.9226950782857548e+00 25 3.6046236545073396e+00 -1.7034407981663637e+00 3.4170606424957453e+00 26 -2.1334468308925558e+00 -5.1690426109193286e+00 3.8793669461011049e-01 run_vdwl: 0 run_coul: -26.7363942698936 run_stress: ! |- -2.0732300718905861e+01 -1.9209074745869675e+01 -2.3132934645466868e+01 -6.3161596692840760e+00 -5.4218162903831324e+00 1.8861623457646086e+00 run_forces: ! |2 21 2.1557141464837954e+00 2.5413992048479561e+00 -7.5773752894892388e+00 22 2.2537491169301807e+00 2.6262895255920277e-01 5.1461943662033542e+00 23 -4.4369961356563552e+00 -2.7738504706350446e+00 2.4653597766730968e+00 19 2.7720342759037018e+00 1.4220145599321679e+00 4.5030797974110204e+00 18 -6.3474497067817187e-02 1.8193022154311944e+00 -7.0952130760733230e+00 20 -2.8312706156737448e+00 -3.2802298378463441e+00 2.8682608695623166e+00 28 4.1449531457084792e+00 -2.9194633807033168e+00 3.0334717611502784e+00 4 3.4415934971992510e-02 5.7942614009635740e-02 1.8965829412771400e-02 10 -1.5302763253145099e-01 2.7141741780884138e-01 -4.4002295643011433e-02 11 -2.2663349987942388e-01 2.4697401193418389e-01 -1.4711822651519871e-01 12 5.4472335745188571e-01 -7.1393516439230018e-02 7.2979513413788610e-02 14 -2.6105439639746797e-01 1.1646817811129195e-01 1.9052885304984593e-01 3 -1.0013043538270892e-02 -6.0455721426990974e-02 -1.4676033848494785e-02 6 1.0593857750297182e+00 -1.6064221683831421e+00 -2.3267602465361232e+00 7 -1.7995246298546952e-01 6.1719190001050039e-01 2.1591177995255362e+00 15 3.7061248293195743e-02 -2.2178079283709129e-01 -2.4268163708404775e-01 8 -3.5709988419546917e-01 1.5341918994251074e+00 2.1825561021316000e+00 9 1.6436956489233376e-01 -1.9098273465641575e+00 -1.3157274032006159e+00 16 -7.6109855336212229e-01 3.6533684358971247e-01 2.5580989123824516e+00 17 3.0544068227102678e-01 6.8785199669572838e-01 -3.1016871827579484e+00 5 -3.9135502371120172e-02 2.9204607516122416e-01 -1.2188105815795465e-02 13 -1.8195338755053136e-01 1.1953977747054922e-01 -4.0507894640771681e-02 2 -1.2977101457423323e+00 -1.1351536757967029e+00 1.3705739732396769e+00 1 1.5221613673212682e+00 7.3800582861652264e-01 -1.4999524114545353e+00 27 -1.2863722526133241e+00 7.7080386685573714e+00 -2.6117844802407251e+00 29 -2.8186914446389726e+00 -4.7792450640775623e+00 -4.2982714154846891e-01 24 -1.7728065348534996e+00 7.1044021231209342e+00 -4.1311621911261991e+00 25 3.9867050947691802e+00 -1.6775751410695763e+00 3.7451066123169614e+00 26 -2.3034237209693882e+00 -5.4693551515029633e+00 2.7636944950180270e-01 ... unittest/force-styles/tests/mol-pair-coul_dsf.yaml 0 → 100644 +86 −0 Original line number Diff line number Diff line --- lammps_version: 5 May 2020 date_generated: Sun May 31 08:50:20 202 epsilon: 1e-13 prerequisites: ! | atom full pair coul/dsf pre_commands: ! "" post_commands: ! | pair_modify mix arithmetic input_file: in.fourmol pair_style: coul/dsf 0.25 8.0 pair_coeff: ! | * * extract: ! | cut_coul 0 natoms: 29 init_vdwl: 0 init_coul: -116.262344977046 init_stress: ! |- -2.3416666017056336e+01 -4.4252820375731041e+01 -4.0981374031114207e+01 5.0914225713900922e+00 -6.2469377303827871e+00 1.0436683936455257e+01 init_forces: ! |2 21 1.9112474046104266e+00 4.8417407815717759e+00 -9.3759680765329030e+00 22 1.7853414317413774e+00 -7.3559799140614279e-01 6.1914854783708497e+00 23 -4.1654076054815068e+00 -3.6136236513685889e+00 3.7414660563698723e+00 19 1.9223522429094917e+00 -1.0874791933126853e+00 5.9213984285054169e+00 18 5.6629443346318509e-01 5.5114669175596189e+00 -8.5038531339265795e+00 20 -2.9948959306877661e+00 -4.2795516789468309e+00 4.4740158818005638e+00 28 4.4993862952213046e+00 -4.6997333684039182e+00 3.7669887588771984e+00 4 -2.5219315359688230e-02 3.0309526659841789e-02 -2.9769487487567103e-01 10 -2.6059733896388565e-01 4.0374234866477526e-01 -2.6882081998003343e-01 11 -9.3452413327208794e-01 1.0981228753242860e+00 -6.2048553626815739e-01 12 3.0289824218892547e+00 -7.0584469663939209e-01 1.5673626972022834e+00 14 -1.1259265389059085e+00 4.2835883424523402e-01 -1.2316842057556550e-01 3 1.1433567764849370e-03 -8.8562848757978180e-02 3.0402724498996142e-02 6 1.7378167148848647e+00 -3.6599230719052009e+00 -3.0956288859449694e+00 7 -2.4818898768149031e-01 6.9671485520741849e-01 4.1506463954834212e+00 15 3.0417015262684377e-01 -1.4761811395871408e-01 -1.0573173173399657e+00 8 -1.6279299647708818e+00 4.2103908568001325e+00 2.7079642831897281e+00 9 1.7272326433954603e+00 -5.6447359929320999e+00 1.3872641826024821e+00 16 -7.8395233635119432e-01 -3.8508448256930494e-01 2.0787838068368281e+00 17 -2.4462783714890128e+00 6.0431681950701073e+00 -7.0212734555132164e+00 5 -4.8954255682290054e-01 7.0567047704308328e-01 -1.0180432764958669e-01 13 -1.1409180725718307e-01 4.6160568581866790e-02 -2.0281256074310733e-01 2 -1.4002700224307024e-01 -3.0237065232357323e+00 -1.4873551844284634e+00 1 2.5252338884017758e+00 -3.7481482799833787e-01 5.3263120696933997e-01 27 -2.3002613448192655e+00 1.0948950253430690e+01 -4.0945292419163515e+00 29 -1.7919023403128935e+00 -6.2865597340851354e+00 3.1996268167139896e-01 24 -1.6528956791857214e+00 1.0024315245684805e+01 -5.3938678250665664e+00 25 3.1365575223177720e+00 -3.3071660587656599e+00 3.5918774653753394e+00 26 -2.0441172546337874e+00 -6.9491095015579134e+00 1.1823296130074223e+00 run_vdwl: 0 run_coul: -117.261868355649 run_stress: ! |- -2.4835437251658870e+01 -4.4541508533251601e+01 -4.0539173849400385e+01 4.4718873975737266e+00 -7.2757946935143565e+00 9.6680925269162987e+00 run_forces: ! |2 21 2.0495708863658444e+00 4.6441219130208005e+00 -9.4697355025312433e+00 22 2.1031543652318185e+00 -5.0227443858874687e-01 6.3379751524503112e+00 23 -4.6112536769802821e+00 -3.6693539959050474e+00 3.6768985211164438e+00 19 2.3419855554035678e+00 -7.3442231652208301e-01 6.0994037191234867e+00 18 1.1361459605497989e-01 5.0270725613929717e+00 -8.2174283291267187e+00 20 -2.9518304935422548e+00 -4.1534972920682582e+00 3.9962641207541236e+00 28 4.8077230678349530e+00 -4.7963868170060717e+00 3.8416539656252633e+00 4 -1.5581543977693048e-02 2.7348490345169479e-02 -3.0157314588147177e-01 10 -2.6316779350407582e-01 3.9689045331236816e-01 -2.7650652507928292e-01 11 -9.3411964246483470e-01 1.1019014779925247e+00 -6.0367081113757215e-01 12 3.0199259101956861e+00 -6.8575303259281761e-01 1.5805470950435245e+00 14 -1.1276376313960277e+00 4.3647116924972529e-01 -1.1549603587311821e-01 3 7.8557998538626717e-05 -9.0782772520745736e-02 2.8647471657112934e-02 6 1.6933640937840126e+00 -3.6363991593382541e+00 -2.9943331090047010e+00 7 -2.0589895105213518e-01 6.8253707845726186e-01 4.0359957762514922e+00 15 3.1919490371467274e-01 -1.7075524156810842e-01 -1.0791969234575227e+00 8 -1.5353789959160238e+00 4.1710482036532808e+00 2.6915009267303547e+00 9 1.7087994127140180e+00 -5.7243484166606589e+00 1.4839205236071202e+00 16 -7.9425558761612869e-01 -3.9123467534596640e-01 2.1007542237885417e+00 17 -2.4727234591692806e+00 6.1784821009411228e+00 -7.1232388356230096e+00 5 -4.7638630379957447e-01 7.0484642826088451e-01 -1.0673629414733558e-01 13 -1.2328524349057049e-01 3.6130355311534329e-02 -2.0249625811993407e-01 2 -2.1644835351460373e-01 -3.0494016245517774e+00 -1.4761763741851357e+00 1 2.5264739936457783e+00 -3.5349115107621698e-01 5.2968492668371248e-01 27 -2.5160754653215793e+00 1.1212553676515755e+01 -4.0078310113253046e+00 29 -1.9020778645871468e+00 -6.4557026362164613e+00 1.5514591220109056e-01 24 -1.8961506392790932e+00 1.0361933129644497e+01 -5.6412783530701089e+00 25 3.6317311911578263e+00 -3.2477861735091622e+00 4.0176691355235707e+00 26 -2.2733448884903922e+00 -7.3197472946275193e+00 1.0396360380063099e+00 ... unittest/force-styles/tests/mol-pair-coul_long.yaml 0 → 100644 +90 −0 Original line number Diff line number Diff line --- lammps_version: 5 May 2020 date_generated: Sun May 31 08:40:05 202 epsilon: 7.5e-14 prerequisites: ! | atom full pair coul/long pre_commands: ! "" post_commands: ! | pair_modify mix arithmetic pair_modify table 0 kspace_style ewald 1.0e-6 kspace_modify gewald 0.3 kspace_modify compute no input_file: in.fourmol pair_style: coul/long 8.0 pair_coeff: ! | * * extract: ! | cut_coul 0 natoms: 29 init_vdwl: 0 init_coul: 225.821815126925 init_stress: ! |- -2.2776108359803029e+01 -4.2843506026912706e+01 -3.8745993978825133e+01 4.4975195783156332e+00 -6.5240010404057118e+00 9.6798522142651819e+00 init_forces: ! |2 21 1.9010212439362195e+00 4.3700996168340955e+00 -8.9045493137220522e+00 22 1.8130533213326374e+00 -5.6895270240767537e-01 5.9170449970733570e+00 23 -4.1219274743195555e+00 -3.3952418069724279e+00 3.4829755880056044e+00 19 1.9899066979224707e+00 -7.2113838473963687e-01 5.5206212585528567e+00 18 3.7308779443622758e-01 4.7998545915607309e+00 -7.8831652889962971e+00 20 -2.9126099658017139e+00 -3.9866891897759738e+00 4.1251121268257824e+00 28 4.3293158199317929e+00 -4.2323357617765147e+00 3.5451234960435416e+00 4 -8.1190490616882535e-02 1.7944004967831086e-02 -2.4141712718537703e-01 10 -2.4288140754187940e-01 3.5327635803855001e-01 -2.3534652843107987e-01 11 -9.0103418760779030e-01 1.0275245788701566e+00 -5.6390334046459523e-01 12 2.8608401551047322e+00 -4.8238718101387068e-01 1.4290739705362512e+00 14 -1.0545124140845330e+00 3.5661731174996225e-01 -9.6049176568659203e-02 3 1.3693732160003341e-02 -8.3863277210933299e-02 1.5048615231414333e-02 6 1.4992674122482250e+00 -3.8833730702952547e+00 -2.5663666658465547e+00 7 -8.3230899453822477e-02 8.9143495077589840e-01 3.8205235940931614e+00 15 3.5432267531517453e-01 -2.0015599097430614e-01 -1.0109488851535162e+00 8 -1.5686353573600516e+00 4.5352751546559320e+00 2.3684607893574983e+00 9 1.6257195181833721e+00 -5.8113204076237244e+00 1.4164805773472970e+00 16 -7.3545726458513105e-01 -5.1158044206560505e-01 1.9199776191147453e+00 17 -2.4213424342645471e+00 6.1695906069964233e+00 -6.6398846495240091e+00 5 -5.4055689842495669e-01 6.6377014933699052e-01 -6.9686203932828511e-02 13 -7.3696597970230107e-02 -7.8946224742081905e-03 -1.7781300596854760e-01 2 -2.4234340164184157e-01 -2.8893816349187520e+00 -1.3219296345514233e+00 1 2.7149275105889603e+00 -3.8743056259332348e-01 3.1144119006993753e-01 27 -2.0210548320841690e+00 1.0033083035992563e+01 -3.6787308763862994e+00 29 -1.9216850387532598e+00 -5.8096129144977837e+00 1.1529557105947399e-01 24 -1.5674610933117779e+00 9.1625727475940923e+00 -5.0183476850336861e+00 25 3.0521094271916955e+00 -2.9340319727364204e+00 3.4109673815599115e+00 26 -2.0376455505293727e+00 -6.4756531852968138e+00 1.0099916068941008e+00 run_vdwl: 0 run_coul: 224.909639556406 run_stress: ! |- -2.4177687450956277e+01 -4.3228791078721606e+01 -3.8432663130184878e+01 3.8956865142029145e+00 -7.5417694404634359e+00 8.9949556191402547e+00 run_forces: ! |2 21 2.0416875811779365e+00 4.2101044485144969e+00 -9.0267699177025378e+00 22 2.1218587474923298e+00 -3.5562793436448115e-01 6.0768492170012758e+00 23 -4.5631530592159937e+00 -3.4639073803318272e+00 3.4347836551997912e+00 19 2.4118643341067236e+00 -3.6910048279464569e-01 5.7130691523360300e+00 18 -1.0336964431550867e-01 4.3012481816977619e+00 -7.6231494717237132e+00 20 -2.8494121604229754e+00 -3.8456743487331444e+00 3.6585476912066213e+00 28 4.6284601915512180e+00 -4.3315145423319015e+00 3.6242202977164215e+00 4 -7.1953113246056924e-02 1.5675556981555788e-02 -2.4547723635143864e-01 10 -2.4457505539486776e-01 3.4620195878556015e-01 -2.4227310794460818e-01 11 -8.9962097356447135e-01 1.0300984124552697e+00 -5.4674544632969768e-01 12 2.8517300538076422e+00 -4.6397503398552714e-01 1.4379847883945076e+00 14 -1.0565639508858879e+00 3.6536129934773104e-01 -8.7292743829377947e-02 3 1.2440790885304519e-02 -8.6206074730236351e-02 1.3270332936516607e-02 6 1.4614329674374775e+00 -3.8541251085179087e+00 -2.4608111536106447e+00 7 -4.3961513312929787e-02 8.7400067762974210e-01 3.7021917668058246e+00 15 3.6852732464028037e-01 -2.2242606503809276e-01 -1.0312041024499539e+00 8 -1.4843945092088080e+00 4.4911188687763941e+00 2.3473571787371985e+00 9 1.6148067652081364e+00 -5.8867824690539940e+00 1.5179656963402448e+00 16 -7.3889472669779188e-01 -5.2111408107618262e-01 1.9426908308091160e+00 17 -2.4555705132945458e+00 6.3034467113265586e+00 -6.7474058925207725e+00 5 -5.2622831359691469e-01 6.6333462463161907e-01 -7.3639026129573543e-02 13 -8.2902510553543682e-02 -1.8153939948291717e-02 -1.7588995801666132e-01 2 -3.1547425186471290e-01 -2.9225837882796721e+00 -1.3102562699895977e+00 1 2.7109657160262515e+00 -3.6201485933878924e-01 3.0781850446095560e-01 27 -2.2318807440921171e+00 1.0309673551055681e+01 -3.6137305376391500e+00 29 -2.0246405605197868e+00 -5.9843210596078027e+00 -3.2163358770335049e-02 24 -1.8208984990830235e+00 9.5312473429069744e+00 -5.2832129304472817e+00 25 3.5479661742036712e+00 -2.8963045491118997e+00 3.8431111312116171e+00 26 -2.2582465472670314e+00 -6.8576799168649503e+00 8.8016091029922594e-01 ... unittest/force-styles/tests/mol-pair-coul_table.yaml 0 → 100644 +90 −0 File added.Preview size limit exceeded, changes collapsed. 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unittest/force-styles/tests/mol-pair-coul_cut.yaml 0 → 100644 +86 −0 Original line number Diff line number Diff line --- lammps_version: 5 May 2020 date_generated: Sun May 31 08:39:49 202 epsilon: 5e-14 prerequisites: ! | atom full pair coul/cut pre_commands: ! "" post_commands: ! | pair_modify mix arithmetic input_file: in.fourmol pair_style: coul/cut 8.0 pair_coeff: ! | * * extract: ! | cut_coul 2 natoms: 29 init_vdwl: 0 init_coul: -127.494586297384 init_stress: ! |- -2.6824547034957277e+01 -4.3162775104089022e+01 -5.7507264158338124e+01 -8.2055093564543602e-01 -7.9072701063929465e+00 3.0552092014126533e+00 init_forces: ! |2 21 2.4909407783496178e+00 1.4847928289095484e+00 -1.0503546063193097e+01 22 1.4973505700836185e+00 1.0712683327319574e+00 6.7413935914321712e+00 23 -4.4865766347042468e+00 -3.8185091520236116e+00 4.2817682561025867e+00 19 1.6181330640335625e+00 -1.6591712461142003e+00 5.6543694708933723e+00 18 1.2747707302049942e+00 6.6751091235431907e+00 -9.9139029454048035e+00 20 -3.4516847879389365e+00 -3.1783992642977736e+00 4.2589367844805865e+00 28 4.8464204075747359e+00 -5.2910383050538492e+00 4.0808901405648896e+00 4 5.1555686582278520e-02 1.0144901459000669e-02 -3.0866112200648410e-01 10 -2.9363989744075952e-01 4.2512276557131090e-01 -2.0317384271111175e-01 11 -9.8868358921602750e-01 1.1284880357946445e+00 -5.3995772876854398e-01 12 3.3104189805348057e+00 -7.6522029601079322e-01 1.2706541181424338e+00 14 -1.2285578202646528e+00 4.4726948380599840e-01 -1.5341285475604788e-02 3 -1.5509825092714681e-02 -8.6264917303471161e-02 3.0367577692877928e-02 6 2.0159901805654243e+00 -3.7483112004912753e+00 -2.9733937038705189e+00 7 -3.2885029720170206e-01 7.5012396443748963e-01 3.8958946746344409e+00 15 2.2085158688210516e-01 -1.6336214445566244e-01 -9.6577522905262758e-01 8 -1.7087898110045159e+00 4.1818078578969917e+00 2.4290227133489601e+00 9 1.8279010754687195e+00 -5.6724899047236770e+00 1.6512690951588267e+00 16 -1.0515762083518698e+00 -3.6728607969167482e-01 2.7987602083946292e+00 17 -2.3442527695736954e+00 6.0494781225943264e+00 -7.7669898420813883e+00 5 -3.9871973553557233e-01 7.0523075214913145e-01 -7.8022318023030612e-02 13 -3.8231563183336364e-01 -1.1565866576649098e-02 -8.7140102078706039e-03 2 3.0979928510686561e-01 -2.1737695778193569e+00 -1.8762407787145119e+00 1 2.2407335289699457e+00 -5.8916421262140251e-02 4.2668639853362533e-01 27 -2.8475395052833852e+00 1.1111959093179417e+01 -4.4252374188335644e+00 29 -1.2636120082903082e+00 -6.1719354975176035e+00 9.2219267915908476e-01 24 -2.4197806588078703e+00 9.8687406957238029e+00 -2.3585711007230041e+00 25 3.5804022684917332e+00 -3.1080767536674005e+00 3.9458463586096970e+00 26 -2.0751789623087848e+00 -7.6352193307876766e+00 -4.5052467808202223e-01 run_vdwl: 0 run_coul: -133.983254381457 run_stress: ! |- -2.9029228026762524e+01 -4.7573327487884960e+01 -5.7380698866809482e+01 -3.2224764165452648e+00 -8.3136462136537173e+00 3.8580823835036311e+00 run_forces: ! |2 21 2.6048756220585023e+00 1.2540656998422910e+00 -1.0538494588722333e+01 22 1.8345488139657191e+00 1.3197962019323795e+00 6.8642756779472611e+00 23 -4.9280367530555917e+00 -3.8625255031755548e+00 4.1807704011496369e+00 19 2.0327182516541309e+00 -1.3019753483606640e+00 5.8033133097078853e+00 18 8.4358977397620794e-01 6.2025109786958055e+00 -9.5480427233060539e+00 20 -3.4192262498601749e+00 -3.0630648371509626e+00 3.7539121042840673e+00 28 5.4288186465120187e+00 -4.7839026582106792e+00 3.9346883086822206e+00 4 6.0724031822398217e-02 7.8541943086222477e-03 -3.1674366161858925e-01 10 -2.9862478846390395e-01 4.2089152071376568e-01 -2.1668426311115738e-01 11 -9.9143974025309189e-01 1.1369753216711196e+00 -5.2984874445867702e-01 12 3.3083334611111890e+00 -7.5444201948198408e-01 1.3082963167090651e+00 14 -1.2323774597836901e+00 4.5904597694950711e-01 -1.5357848939833330e-02 3 -1.6070344135957058e-02 -8.8707939298132352e-02 2.9850103957041615e-02 6 1.9568472260395531e+00 -3.7138524896052094e+00 -2.9099850522282180e+00 7 -2.7725075046289444e-01 7.2195129467480568e-01 3.8137333733427647e+00 15 2.3475657449943318e-01 -1.8450627279750365e-01 -9.9683151760569788e-01 8 -1.5985876611329046e+00 4.1287289152384457e+00 2.4505997426206374e+00 9 1.7964752649984477e+00 -5.7446918706703096e+00 1.7239971054438081e+00 16 -1.0757522533553132e+00 -3.5619453393437395e-01 2.7891805803000320e+00 17 -2.3579800359556558e+00 6.1761116527272888e+00 -7.8377116271281464e+00 5 -3.8861466891353741e-01 7.0588082320363477e-01 -8.9502350335743608e-02 13 -3.9245109921014831e-01 -1.7674905846608802e-02 -1.6494449350534152e-02 2 -3.4695487094418276e-02 -2.7916175085207686e+00 -1.6750910798407033e+00 1 2.2564701281641590e+00 -4.6545775177230686e-02 4.5537899149033256e-01 27 -3.0837921407193472e+00 1.1340403815376193e+01 -4.3006741216245246e+00 29 -1.3733091413909575e+00 -6.3164682974104238e+00 7.2301962628542193e-01 24 -2.6293397493852990e+00 1.0164939096175077e+01 -2.6124799008988271e+00 25 4.0555582728585051e+00 -3.0265414368335657e+00 4.3601780061873852e+00 26 -2.3161677444873732e+00 -7.9864440950349662e+00 -5.8725171893851713e-01 ...
unittest/force-styles/tests/mol-pair-coul_debye.yaml 0 → 100644 +86 −0 Original line number Diff line number Diff line --- lammps_version: 5 May 2020 date_generated: Sun May 31 08:42:58 202 epsilon: 5e-14 prerequisites: ! | atom full pair coul/debye pre_commands: ! "" post_commands: ! | pair_modify mix arithmetic input_file: in.fourmol pair_style: coul/debye 1.4 8.0 pair_coeff: ! | * * extract: ! | cut_coul 2 natoms: 29 init_vdwl: 0 init_coul: -26.0958890796496 init_stress: ! |- -1.9717664878867801e+01 -1.8897629251703190e+01 -2.3301819302655669e+01 -5.9180580318294780e+00 -4.7032494573201973e+00 2.4875926300325673e+00 init_forces: ! |2 21 2.0560280507088939e+00 2.6412805854043198e+00 -7.4861135535103971e+00 22 2.0339268200811316e+00 1.1889108086319189e-01 5.0303379116035787e+00 23 -4.1179447944335124e+00 -2.7290767582823729e+00 2.4907223002455994e+00 19 2.4843780519609870e+00 1.1634786598648164e+00 4.3688516967971154e+00 18 3.3058320906605793e-01 2.2261211474917917e+00 -7.2945282107817038e+00 20 -2.9393650460841676e+00 -3.4269855062001668e+00 3.2048319905102440e+00 28 3.9278723048824835e+00 -2.8448931691021575e+00 2.9712370170163287e+00 4 3.4091582723472423e-02 5.9131055809660590e-02 2.2253290544824500e-02 10 -1.5287561574780426e-01 2.7515208447201661e-01 -3.9858326415550628e-02 11 -2.2896597757377588e-01 2.4852948599182140e-01 -1.5400167795972866e-01 12 5.5229195825635169e-01 -7.7541021533001506e-02 5.9166342088871830e-02 14 -2.6177072418891539e-01 1.0943000884703635e-01 1.9411960297146100e-01 3 -9.5191886940724797e-03 -5.9356369251504934e-02 -1.4444283520324588e-02 6 1.0805244849847373e+00 -1.6207705195769049e+00 -2.3720785226712739e+00 7 -1.8788369283566839e-01 6.1820171822647652e-01 2.2139575451010325e+00 15 3.0794189652882425e-02 -2.1589650349921966e-01 -2.3038735423531245e-01 8 -3.9917446899664549e-01 1.5633858850922642e+00 2.1738775147317537e+00 9 1.7597038745212415e-01 -1.9040640970370031e+00 -1.3413033146958733e+00 16 -7.6007120576311671e-01 3.5645438018687964e-01 2.5427488090617270e+00 17 3.1766096016691303e-01 6.6445554116424110e-01 -3.0572148560937991e+00 5 -4.2791014584053322e-02 2.9374841199208368e-01 -1.1326794400517502e-02 13 -1.8024482141454290e-01 1.2737423788538763e-01 -4.1589044544211778e-02 2 -1.2679976237167345e+00 -1.0904748779648203e+00 1.4014586033036163e+00 1 1.5042512476598293e+00 6.9523173801636051e-01 -1.5333673942533079e+00 27 -1.1315952141902761e+00 7.4960019253452082e+00 -2.6637288364538811e+00 29 -2.7543534640139833e+00 -4.6411608299539902e+00 -3.1592271326037225e-01 24 -1.5649972189733792e+00 6.8258351148332759e+00 -3.9226950782857548e+00 25 3.6046236545073396e+00 -1.7034407981663637e+00 3.4170606424957453e+00 26 -2.1334468308925558e+00 -5.1690426109193286e+00 3.8793669461011049e-01 run_vdwl: 0 run_coul: -26.7363942698936 run_stress: ! |- -2.0732300718905861e+01 -1.9209074745869675e+01 -2.3132934645466868e+01 -6.3161596692840760e+00 -5.4218162903831324e+00 1.8861623457646086e+00 run_forces: ! |2 21 2.1557141464837954e+00 2.5413992048479561e+00 -7.5773752894892388e+00 22 2.2537491169301807e+00 2.6262895255920277e-01 5.1461943662033542e+00 23 -4.4369961356563552e+00 -2.7738504706350446e+00 2.4653597766730968e+00 19 2.7720342759037018e+00 1.4220145599321679e+00 4.5030797974110204e+00 18 -6.3474497067817187e-02 1.8193022154311944e+00 -7.0952130760733230e+00 20 -2.8312706156737448e+00 -3.2802298378463441e+00 2.8682608695623166e+00 28 4.1449531457084792e+00 -2.9194633807033168e+00 3.0334717611502784e+00 4 3.4415934971992510e-02 5.7942614009635740e-02 1.8965829412771400e-02 10 -1.5302763253145099e-01 2.7141741780884138e-01 -4.4002295643011433e-02 11 -2.2663349987942388e-01 2.4697401193418389e-01 -1.4711822651519871e-01 12 5.4472335745188571e-01 -7.1393516439230018e-02 7.2979513413788610e-02 14 -2.6105439639746797e-01 1.1646817811129195e-01 1.9052885304984593e-01 3 -1.0013043538270892e-02 -6.0455721426990974e-02 -1.4676033848494785e-02 6 1.0593857750297182e+00 -1.6064221683831421e+00 -2.3267602465361232e+00 7 -1.7995246298546952e-01 6.1719190001050039e-01 2.1591177995255362e+00 15 3.7061248293195743e-02 -2.2178079283709129e-01 -2.4268163708404775e-01 8 -3.5709988419546917e-01 1.5341918994251074e+00 2.1825561021316000e+00 9 1.6436956489233376e-01 -1.9098273465641575e+00 -1.3157274032006159e+00 16 -7.6109855336212229e-01 3.6533684358971247e-01 2.5580989123824516e+00 17 3.0544068227102678e-01 6.8785199669572838e-01 -3.1016871827579484e+00 5 -3.9135502371120172e-02 2.9204607516122416e-01 -1.2188105815795465e-02 13 -1.8195338755053136e-01 1.1953977747054922e-01 -4.0507894640771681e-02 2 -1.2977101457423323e+00 -1.1351536757967029e+00 1.3705739732396769e+00 1 1.5221613673212682e+00 7.3800582861652264e-01 -1.4999524114545353e+00 27 -1.2863722526133241e+00 7.7080386685573714e+00 -2.6117844802407251e+00 29 -2.8186914446389726e+00 -4.7792450640775623e+00 -4.2982714154846891e-01 24 -1.7728065348534996e+00 7.1044021231209342e+00 -4.1311621911261991e+00 25 3.9867050947691802e+00 -1.6775751410695763e+00 3.7451066123169614e+00 26 -2.3034237209693882e+00 -5.4693551515029633e+00 2.7636944950180270e-01 ...
unittest/force-styles/tests/mol-pair-coul_dsf.yaml 0 → 100644 +86 −0 Original line number Diff line number Diff line --- lammps_version: 5 May 2020 date_generated: Sun May 31 08:50:20 202 epsilon: 1e-13 prerequisites: ! | atom full pair coul/dsf pre_commands: ! "" post_commands: ! | pair_modify mix arithmetic input_file: in.fourmol pair_style: coul/dsf 0.25 8.0 pair_coeff: ! | * * extract: ! | cut_coul 0 natoms: 29 init_vdwl: 0 init_coul: -116.262344977046 init_stress: ! |- -2.3416666017056336e+01 -4.4252820375731041e+01 -4.0981374031114207e+01 5.0914225713900922e+00 -6.2469377303827871e+00 1.0436683936455257e+01 init_forces: ! |2 21 1.9112474046104266e+00 4.8417407815717759e+00 -9.3759680765329030e+00 22 1.7853414317413774e+00 -7.3559799140614279e-01 6.1914854783708497e+00 23 -4.1654076054815068e+00 -3.6136236513685889e+00 3.7414660563698723e+00 19 1.9223522429094917e+00 -1.0874791933126853e+00 5.9213984285054169e+00 18 5.6629443346318509e-01 5.5114669175596189e+00 -8.5038531339265795e+00 20 -2.9948959306877661e+00 -4.2795516789468309e+00 4.4740158818005638e+00 28 4.4993862952213046e+00 -4.6997333684039182e+00 3.7669887588771984e+00 4 -2.5219315359688230e-02 3.0309526659841789e-02 -2.9769487487567103e-01 10 -2.6059733896388565e-01 4.0374234866477526e-01 -2.6882081998003343e-01 11 -9.3452413327208794e-01 1.0981228753242860e+00 -6.2048553626815739e-01 12 3.0289824218892547e+00 -7.0584469663939209e-01 1.5673626972022834e+00 14 -1.1259265389059085e+00 4.2835883424523402e-01 -1.2316842057556550e-01 3 1.1433567764849370e-03 -8.8562848757978180e-02 3.0402724498996142e-02 6 1.7378167148848647e+00 -3.6599230719052009e+00 -3.0956288859449694e+00 7 -2.4818898768149031e-01 6.9671485520741849e-01 4.1506463954834212e+00 15 3.0417015262684377e-01 -1.4761811395871408e-01 -1.0573173173399657e+00 8 -1.6279299647708818e+00 4.2103908568001325e+00 2.7079642831897281e+00 9 1.7272326433954603e+00 -5.6447359929320999e+00 1.3872641826024821e+00 16 -7.8395233635119432e-01 -3.8508448256930494e-01 2.0787838068368281e+00 17 -2.4462783714890128e+00 6.0431681950701073e+00 -7.0212734555132164e+00 5 -4.8954255682290054e-01 7.0567047704308328e-01 -1.0180432764958669e-01 13 -1.1409180725718307e-01 4.6160568581866790e-02 -2.0281256074310733e-01 2 -1.4002700224307024e-01 -3.0237065232357323e+00 -1.4873551844284634e+00 1 2.5252338884017758e+00 -3.7481482799833787e-01 5.3263120696933997e-01 27 -2.3002613448192655e+00 1.0948950253430690e+01 -4.0945292419163515e+00 29 -1.7919023403128935e+00 -6.2865597340851354e+00 3.1996268167139896e-01 24 -1.6528956791857214e+00 1.0024315245684805e+01 -5.3938678250665664e+00 25 3.1365575223177720e+00 -3.3071660587656599e+00 3.5918774653753394e+00 26 -2.0441172546337874e+00 -6.9491095015579134e+00 1.1823296130074223e+00 run_vdwl: 0 run_coul: -117.261868355649 run_stress: ! |- -2.4835437251658870e+01 -4.4541508533251601e+01 -4.0539173849400385e+01 4.4718873975737266e+00 -7.2757946935143565e+00 9.6680925269162987e+00 run_forces: ! |2 21 2.0495708863658444e+00 4.6441219130208005e+00 -9.4697355025312433e+00 22 2.1031543652318185e+00 -5.0227443858874687e-01 6.3379751524503112e+00 23 -4.6112536769802821e+00 -3.6693539959050474e+00 3.6768985211164438e+00 19 2.3419855554035678e+00 -7.3442231652208301e-01 6.0994037191234867e+00 18 1.1361459605497989e-01 5.0270725613929717e+00 -8.2174283291267187e+00 20 -2.9518304935422548e+00 -4.1534972920682582e+00 3.9962641207541236e+00 28 4.8077230678349530e+00 -4.7963868170060717e+00 3.8416539656252633e+00 4 -1.5581543977693048e-02 2.7348490345169479e-02 -3.0157314588147177e-01 10 -2.6316779350407582e-01 3.9689045331236816e-01 -2.7650652507928292e-01 11 -9.3411964246483470e-01 1.1019014779925247e+00 -6.0367081113757215e-01 12 3.0199259101956861e+00 -6.8575303259281761e-01 1.5805470950435245e+00 14 -1.1276376313960277e+00 4.3647116924972529e-01 -1.1549603587311821e-01 3 7.8557998538626717e-05 -9.0782772520745736e-02 2.8647471657112934e-02 6 1.6933640937840126e+00 -3.6363991593382541e+00 -2.9943331090047010e+00 7 -2.0589895105213518e-01 6.8253707845726186e-01 4.0359957762514922e+00 15 3.1919490371467274e-01 -1.7075524156810842e-01 -1.0791969234575227e+00 8 -1.5353789959160238e+00 4.1710482036532808e+00 2.6915009267303547e+00 9 1.7087994127140180e+00 -5.7243484166606589e+00 1.4839205236071202e+00 16 -7.9425558761612869e-01 -3.9123467534596640e-01 2.1007542237885417e+00 17 -2.4727234591692806e+00 6.1784821009411228e+00 -7.1232388356230096e+00 5 -4.7638630379957447e-01 7.0484642826088451e-01 -1.0673629414733558e-01 13 -1.2328524349057049e-01 3.6130355311534329e-02 -2.0249625811993407e-01 2 -2.1644835351460373e-01 -3.0494016245517774e+00 -1.4761763741851357e+00 1 2.5264739936457783e+00 -3.5349115107621698e-01 5.2968492668371248e-01 27 -2.5160754653215793e+00 1.1212553676515755e+01 -4.0078310113253046e+00 29 -1.9020778645871468e+00 -6.4557026362164613e+00 1.5514591220109056e-01 24 -1.8961506392790932e+00 1.0361933129644497e+01 -5.6412783530701089e+00 25 3.6317311911578263e+00 -3.2477861735091622e+00 4.0176691355235707e+00 26 -2.2733448884903922e+00 -7.3197472946275193e+00 1.0396360380063099e+00 ...
unittest/force-styles/tests/mol-pair-coul_long.yaml 0 → 100644 +90 −0 Original line number Diff line number Diff line --- lammps_version: 5 May 2020 date_generated: Sun May 31 08:40:05 202 epsilon: 7.5e-14 prerequisites: ! | atom full pair coul/long pre_commands: ! "" post_commands: ! | pair_modify mix arithmetic pair_modify table 0 kspace_style ewald 1.0e-6 kspace_modify gewald 0.3 kspace_modify compute no input_file: in.fourmol pair_style: coul/long 8.0 pair_coeff: ! | * * extract: ! | cut_coul 0 natoms: 29 init_vdwl: 0 init_coul: 225.821815126925 init_stress: ! |- -2.2776108359803029e+01 -4.2843506026912706e+01 -3.8745993978825133e+01 4.4975195783156332e+00 -6.5240010404057118e+00 9.6798522142651819e+00 init_forces: ! |2 21 1.9010212439362195e+00 4.3700996168340955e+00 -8.9045493137220522e+00 22 1.8130533213326374e+00 -5.6895270240767537e-01 5.9170449970733570e+00 23 -4.1219274743195555e+00 -3.3952418069724279e+00 3.4829755880056044e+00 19 1.9899066979224707e+00 -7.2113838473963687e-01 5.5206212585528567e+00 18 3.7308779443622758e-01 4.7998545915607309e+00 -7.8831652889962971e+00 20 -2.9126099658017139e+00 -3.9866891897759738e+00 4.1251121268257824e+00 28 4.3293158199317929e+00 -4.2323357617765147e+00 3.5451234960435416e+00 4 -8.1190490616882535e-02 1.7944004967831086e-02 -2.4141712718537703e-01 10 -2.4288140754187940e-01 3.5327635803855001e-01 -2.3534652843107987e-01 11 -9.0103418760779030e-01 1.0275245788701566e+00 -5.6390334046459523e-01 12 2.8608401551047322e+00 -4.8238718101387068e-01 1.4290739705362512e+00 14 -1.0545124140845330e+00 3.5661731174996225e-01 -9.6049176568659203e-02 3 1.3693732160003341e-02 -8.3863277210933299e-02 1.5048615231414333e-02 6 1.4992674122482250e+00 -3.8833730702952547e+00 -2.5663666658465547e+00 7 -8.3230899453822477e-02 8.9143495077589840e-01 3.8205235940931614e+00 15 3.5432267531517453e-01 -2.0015599097430614e-01 -1.0109488851535162e+00 8 -1.5686353573600516e+00 4.5352751546559320e+00 2.3684607893574983e+00 9 1.6257195181833721e+00 -5.8113204076237244e+00 1.4164805773472970e+00 16 -7.3545726458513105e-01 -5.1158044206560505e-01 1.9199776191147453e+00 17 -2.4213424342645471e+00 6.1695906069964233e+00 -6.6398846495240091e+00 5 -5.4055689842495669e-01 6.6377014933699052e-01 -6.9686203932828511e-02 13 -7.3696597970230107e-02 -7.8946224742081905e-03 -1.7781300596854760e-01 2 -2.4234340164184157e-01 -2.8893816349187520e+00 -1.3219296345514233e+00 1 2.7149275105889603e+00 -3.8743056259332348e-01 3.1144119006993753e-01 27 -2.0210548320841690e+00 1.0033083035992563e+01 -3.6787308763862994e+00 29 -1.9216850387532598e+00 -5.8096129144977837e+00 1.1529557105947399e-01 24 -1.5674610933117779e+00 9.1625727475940923e+00 -5.0183476850336861e+00 25 3.0521094271916955e+00 -2.9340319727364204e+00 3.4109673815599115e+00 26 -2.0376455505293727e+00 -6.4756531852968138e+00 1.0099916068941008e+00 run_vdwl: 0 run_coul: 224.909639556406 run_stress: ! |- -2.4177687450956277e+01 -4.3228791078721606e+01 -3.8432663130184878e+01 3.8956865142029145e+00 -7.5417694404634359e+00 8.9949556191402547e+00 run_forces: ! |2 21 2.0416875811779365e+00 4.2101044485144969e+00 -9.0267699177025378e+00 22 2.1218587474923298e+00 -3.5562793436448115e-01 6.0768492170012758e+00 23 -4.5631530592159937e+00 -3.4639073803318272e+00 3.4347836551997912e+00 19 2.4118643341067236e+00 -3.6910048279464569e-01 5.7130691523360300e+00 18 -1.0336964431550867e-01 4.3012481816977619e+00 -7.6231494717237132e+00 20 -2.8494121604229754e+00 -3.8456743487331444e+00 3.6585476912066213e+00 28 4.6284601915512180e+00 -4.3315145423319015e+00 3.6242202977164215e+00 4 -7.1953113246056924e-02 1.5675556981555788e-02 -2.4547723635143864e-01 10 -2.4457505539486776e-01 3.4620195878556015e-01 -2.4227310794460818e-01 11 -8.9962097356447135e-01 1.0300984124552697e+00 -5.4674544632969768e-01 12 2.8517300538076422e+00 -4.6397503398552714e-01 1.4379847883945076e+00 14 -1.0565639508858879e+00 3.6536129934773104e-01 -8.7292743829377947e-02 3 1.2440790885304519e-02 -8.6206074730236351e-02 1.3270332936516607e-02 6 1.4614329674374775e+00 -3.8541251085179087e+00 -2.4608111536106447e+00 7 -4.3961513312929787e-02 8.7400067762974210e-01 3.7021917668058246e+00 15 3.6852732464028037e-01 -2.2242606503809276e-01 -1.0312041024499539e+00 8 -1.4843945092088080e+00 4.4911188687763941e+00 2.3473571787371985e+00 9 1.6148067652081364e+00 -5.8867824690539940e+00 1.5179656963402448e+00 16 -7.3889472669779188e-01 -5.2111408107618262e-01 1.9426908308091160e+00 17 -2.4555705132945458e+00 6.3034467113265586e+00 -6.7474058925207725e+00 5 -5.2622831359691469e-01 6.6333462463161907e-01 -7.3639026129573543e-02 13 -8.2902510553543682e-02 -1.8153939948291717e-02 -1.7588995801666132e-01 2 -3.1547425186471290e-01 -2.9225837882796721e+00 -1.3102562699895977e+00 1 2.7109657160262515e+00 -3.6201485933878924e-01 3.0781850446095560e-01 27 -2.2318807440921171e+00 1.0309673551055681e+01 -3.6137305376391500e+00 29 -2.0246405605197868e+00 -5.9843210596078027e+00 -3.2163358770335049e-02 24 -1.8208984990830235e+00 9.5312473429069744e+00 -5.2832129304472817e+00 25 3.5479661742036712e+00 -2.8963045491118997e+00 3.8431111312116171e+00 26 -2.2582465472670314e+00 -6.8576799168649503e+00 8.8016091029922594e-01 ...
unittest/force-styles/tests/mol-pair-coul_table.yaml 0 → 100644 +90 −0 File added.Preview size limit exceeded, changes collapsed. Show changes
