Loading unittest/force-styles/tests/mol-pair-buck_long_cut_coul_long.yaml 0 → 100644 +103 −0 Original line number Diff line number Diff line --- lammps_version: 21 Aug 2020 date_generated: Sat Aug 22 22:40:37 202 epsilon: 2e-09 prerequisites: ! | atom full pair buck/long/coul/long kspace ewald pre_commands: ! "" post_commands: ! | 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: buck/long/coul/long cut long 8.0 pair_coeff: ! | 1 1 170339.505032359 0.166879344173798 13.642356513989 1 2 85988.1490021027 0.116722557424471 0.80085535265993 1 3 169866.420176425 0.190286500706475 29.9623467274028 1 4 147160.913151695 0.186942613268455 23.3320434749744 1 5 147160.913151695 0.186942613268455 23.3320434749744 2 2 43972.4676803832 0.0665738276248451 0.0138732735747516 2 3 85535.686235147 0.140128612516736 2.39406114840173 2 4 45975.8370021332 0.0331639834863857 0.000214673167591639 2 5 74124.142292174 0.136784828511181 1.79395952625758 3 3 169504.649065961 0.213692863412526 60.0617510100503 3 4 146835.114678908 0.210349185259049 47.3225728524629 3 5 146835.114678908 0.210349185259049 47.3225728524629 4 4 127198.698386798 0.207005479340455 37.2289658745028 4 5 127198.698386798 0.207005479340455 37.2289658745028 5 5 127198.698386798 0.207005479340455 37.2289658745028 extract: ! "" natoms: 29 init_vdwl: 143.749538808172 init_coul: 225.821815126925 init_stress: ! |2- 2.6268452425769618e+02 2.4453034296967053e+02 4.2238505666906303e+02 -4.9838202342760418e+01 2.3794887708191212e+01 5.6299161015968693e+01 init_forces: ! |2 1 -1.4474037223079457e+00 3.7999183865453034e+01 4.9063402692498379e+01 2 2.3385018179518472e+01 1.6548231914415034e+01 -2.9130921709597132e+01 3 -1.9509489731363985e+01 -5.0839327569343602e+01 -2.0151992600370619e+01 4 -4.2902698449218191e+00 1.1246083725774112e+00 -3.2386594179892856e+00 5 -1.8673395690321795e+00 -1.5566621157655762e+00 6.0081947200605752e+00 6 -6.9623879032280783e+01 7.3169301174687945e+01 6.3504461792907826e+01 7 2.4976052383701920e-02 -2.0564774352429865e+01 -1.2606741654717769e+02 8 1.1999204132552546e+00 -1.8702541375667467e+00 3.7422573588357807e+01 9 1.2011007394777417e+01 5.3887621673616604e+00 4.7397746849038590e+01 10 4.8240765271078928e+01 -6.2509801734119279e+01 -1.8154762092646045e+01 11 -2.0864927402180093e+00 -1.9911628114379896e+00 -5.4829376367465965e+00 12 1.1614107033774024e+01 3.5496527510716414e+00 -2.2649460905190857e+00 13 4.3603055296190742e+00 -1.7673745770018574e+00 -2.5815702008392255e-01 14 -2.8755551194747806e+00 7.2403090110386059e-01 -4.7878686167359614e+00 15 2.4918583415812345e-01 4.4128459374226505e+00 6.2377876373979257e-01 16 4.0306843599015686e+01 -3.2805117791041916e+01 -8.8341496083771005e+01 17 -3.8536199265195123e+01 3.0773683317223295e+01 9.2201615614046048e+01 18 3.5425773688079076e-01 4.7680468970639582e+00 -7.8548098344622970e+00 19 1.9901672339942567e+00 -7.2127458892808693e-01 5.5218640044973135e+00 20 -2.9133512950138218e+00 -3.9874404871658311e+00 4.1253618631279911e+00 21 -8.8844116266297615e+00 -8.3728466486539990e+00 2.7527584224905251e+01 22 -1.5742524376274762e+01 -4.8230856186441260e+00 -2.1626092613857782e+01 23 2.4211616028772319e+01 1.3610517090014445e+01 -5.3978666004875366e+00 24 5.3555806194711355e+00 -2.4300719514690602e+01 1.3582566605825981e+01 25 -2.1457590669049722e+01 1.0103860336556327e+00 -1.7195992447430289e+01 26 1.5538192651088657e+01 2.3034564973883338e+01 2.9963400042574078e+00 27 4.6275296350353177e+00 -2.6304782126946186e+01 9.9375753439373451e+00 28 -2.3342785641579749e+01 7.6604241443883918e+00 -1.5178331872815008e+01 29 1.9107819420519260e+01 1.8640384533413357e+01 5.2191851174899631e+00 run_vdwl: 121.726025515065 run_coul: 226.519738503437 run_stress: ! |2- 2.3590204527232925e+02 2.1786393126646038e+02 3.4555759318888499e+02 -4.8490269243807141e+01 2.2044769313031111e+01 5.0730483761672573e+01 run_forces: ! |2 1 1.5698395725255674e+00 3.4705556898309830e+01 4.0148491866687003e+01 2 1.8094875652358759e+01 1.2213630078485194e+01 -2.2605062548525950e+01 3 -1.8970349974421204e+01 -4.2047722899416321e+01 -1.6680481083122142e+01 4 -4.0730430309457528e+00 1.1077146510796581e+00 -3.1425822003985973e+00 5 -1.7469087373654002e+00 -1.3413009601224968e+00 5.6286880883787296e+00 6 -5.9373579553237860e+01 6.0904871315189993e+01 4.0745560815144955e+01 7 9.5244057493357359e-01 -1.6629783568045990e+01 -9.4751671277804491e+01 8 -5.2492178373691460e-02 8.2699339057486687e-01 3.5936464226984853e+01 9 1.0123263972386873e+01 2.3916817645843178e+00 3.8071793104925952e+01 10 4.2031045095599445e+01 -5.5269901976988372e+01 -1.7617529134712779e+01 11 -2.0952561898940183e+00 -1.6935815390946380e+00 -5.1512427397552827e+00 12 1.1255682986610852e+01 3.5014143175130528e+00 -2.7019794585819299e+00 13 4.1367916699665317e+00 -1.6074665893708475e+00 -2.5938631878569440e-01 14 -2.7211635378819987e+00 6.2995917240926580e-01 -4.1812665894137560e+00 15 1.3850219876212885e-01 4.3143675373140438e+00 6.6656278185689333e-01 16 3.2834764837529349e+01 -2.8386832139907472e+01 -6.7144586519238231e+01 17 -3.0854759910701400e+01 2.6148951816432497e+01 7.1307049881498230e+01 18 -2.1756807799839875e-01 4.3443600520467207e+00 -7.4141279833337226e+00 19 2.4152971434356703e+00 -4.3993293029159058e-01 5.6618008951619156e+00 20 -2.8256323844508984e+00 -3.8503505970848475e+00 3.6226831451184780e+00 21 -7.7979007642415299e+00 -6.3680923555356372e+00 2.2973695774273409e+01 22 -1.3550747679201205e+01 -4.3873029016943530e+00 -1.8044475303852884e+01 23 2.0908983051842547e+01 1.1185886498098528e+01 -4.3920068262594558e+00 24 6.0257564312999286e+00 -2.1770275627355794e+01 1.2877121314067722e+01 25 -2.0654126913428435e+01 6.5561692975690367e-01 -1.6655661388994940e+01 26 1.4031287466748058e+01 2.0860799256575362e+01 3.1333900079652808e+00 27 4.0575741331511441e+00 -2.1951936355694329e+01 7.9047074667543722e+00 28 -1.9856066053289229e+01 6.2812958827502268e+00 -1.2673997852836854e+01 29 1.6213490198280603e+01 1.5671380879482198e+01 4.7380478567989348e+00 ... unittest/force-styles/tests/mol-pair-buck_table_coul_long.yaml 0 → 100644 +104 −0 Original line number Diff line number Diff line --- lammps_version: 21 Aug 2020 date_generated: Sat Aug 22 22:13:59 202 epsilon: 2e-09 prerequisites: ! | atom full pair buck/long/coul/long kspace ewald/disp pre_commands: ! "" post_commands: ! | pair_modify table 0 pair_modify table/disp 16 kspace_style ewald/disp 1.0e-6 kspace_modify gewald 0.3 kspace_modify compute no input_file: in.fourmol pair_style: buck/long/coul/long long long 8.0 pair_coeff: ! | 1 1 170339.505032359 0.166879344173798 13.642356513989 1 2 85988.1490021027 0.116722557424471 0.80085535265993 1 3 169866.420176425 0.190286500706475 29.9623467274028 1 4 147160.913151695 0.186942613268455 23.3320434749744 1 5 147160.913151695 0.186942613268455 23.3320434749744 2 2 43972.4676803832 0.0665738276248451 0.0138732735747516 2 3 85535.686235147 0.140128612516736 2.39406114840173 2 4 45975.8370021332 0.0331639834863857 0.000214673167591639 2 5 74124.142292174 0.136784828511181 1.79395952625758 3 3 169504.649065961 0.213692863412526 60.0617510100503 3 4 146835.114678908 0.210349185259049 47.3225728524629 3 5 146835.114678908 0.210349185259049 47.3225728524629 4 4 127198.698386798 0.207005479340455 37.2289658745028 4 5 127198.698386798 0.207005479340455 37.2289658745028 5 5 127198.698386798 0.207005479340455 37.2289658745028 extract: ! "" natoms: 29 init_vdwl: 143.844978555225 init_coul: 225.821815126925 init_stress: ! |2- 2.6272115353924420e+02 2.4458745265633888e+02 4.2242971700722717e+02 -4.9851077226985659e+01 2.3789370689053712e+01 5.6295145616802088e+01 init_forces: ! |2 1 -1.4505626037598716e+00 3.8004147181095746e+01 4.9065031149717804e+01 2 2.3385004350363623e+01 1.6548373059266599e+01 -2.9130977758076160e+01 3 -1.9512020672775265e+01 -5.0838221307680186e+01 -2.0151693397419081e+01 4 -4.2904209887533842e+00 1.1246498927859521e+00 -3.2387274227146063e+00 5 -1.8674710687203737e+00 -1.5566491093593153e+00 6.0082553408991988e+00 6 -6.9625355109282424e+01 7.3169399827953285e+01 6.3503698038580929e+01 7 2.2868387354607268e-02 -2.0565222802705840e+01 -1.2607143807791246e+02 8 1.1996681333273793e+00 -1.8715118413785594e+00 3.7423149479050302e+01 9 1.2011042862918044e+01 5.3887311216312375e+00 4.7397824040685521e+01 10 4.8241808354062698e+01 -6.2511419249847641e+01 -1.8155088100635353e+01 11 -2.0864824072580990e+00 -1.9912626676072076e+00 -5.4830251303318533e+00 12 1.1616736273499749e+01 3.5495697969553270e+00 -2.2660037782255715e+00 13 4.3604501549080776e+00 -1.7673671000610207e+00 -2.5819547530012105e-01 14 -2.8754771035335445e+00 7.2404590880037734e-01 -4.7880074885987609e+00 15 2.4933085474031463e-01 4.4129068754666410e+00 6.2372602290618939e-01 16 4.0308375459353250e+01 -3.2807273817104949e+01 -8.8340521150460305e+01 17 -3.8534551008762733e+01 3.0771085173571883e+01 9.2205189694900810e+01 18 3.5576858759214958e-01 4.7710863654728559e+00 -7.8576980464312012e+00 19 1.9901899970908770e+00 -7.2120494774927324e-01 5.5217488427780914e+00 20 -2.9133095916068035e+00 -3.9873825487281436e+00 4.1252912739113263e+00 21 -8.8829720357618331e+00 -8.3744024885118051e+00 2.7526234045384967e+01 22 -1.5742514391908522e+01 -4.8231234673740637e+00 -2.1626154414070808e+01 23 2.4211676289044206e+01 1.3610504586432981e+01 -5.3979045459401744e+00 24 5.3565422527413071e+00 -2.4298981872435522e+01 1.3585253853560943e+01 25 -2.1457575287603696e+01 1.0104637707724495e+00 -1.7195902082823135e+01 26 1.5538242811308470e+01 2.3034633531429442e+01 2.9964006799619058e+00 27 4.6260665022831926e+00 -2.6306305097421209e+01 9.9386139962010169e+00 28 -2.3342848199929932e+01 7.6603913255098890e+00 -1.5178322120309636e+01 29 1.9107789199068538e+01 1.8640339900820063e+01 5.2192425307102530e+00 run_vdwl: 121.820825901609 run_coul: 226.519747770181 run_stress: ! |2- 2.3593829017644876e+02 2.1792044162360438e+02 3.4560175301048969e+02 -4.8502992604961904e+01 2.2039232760362367e+01 5.0726500806511929e+01 run_forces: ! |2 1 1.5666349308748257e+00 3.4710342742354641e+01 4.0150016936063771e+01 2 1.8094852325517561e+01 1.2213722025257505e+01 -2.2605094936489639e+01 3 -1.8972764030069886e+01 -4.2046442566512148e+01 -1.6680119363391821e+01 4 -4.0732081623735210e+00 1.1077591111378640e+00 -3.1426639915212573e+00 5 -1.7470376120241193e+00 -1.3412894299953042e+00 5.6287510804214440e+00 6 -5.9374890020083242e+01 6.0904798391126072e+01 4.0744679719207113e+01 7 9.5034995701770009e-01 -1.6630190440089113e+01 -9.4755384658126189e+01 8 -5.2837337094888845e-02 8.2576795840735340e-01 3.5936873175859219e+01 9 1.0123301399189680e+01 2.3916604961995334e+00 3.8071865572717144e+01 10 4.2032036605899663e+01 -5.5271385693424492e+01 -1.7617826796410039e+01 11 -2.0952498098944980e+00 -1.6936833902275663e+00 -5.1513369730147245e+00 12 1.1258237998299577e+01 3.5013284075330748e+00 -2.7030140093994710e+00 13 4.1369568794483298e+00 -1.6074660976695168e+00 -2.5942402457912178e-01 14 -2.7210873224773366e+00 6.2997283112559455e-01 -4.1814031805656784e+00 15 1.3864549458477479e-01 4.3144198177742474e+00 6.6650912032449383e-01 16 3.2836210041505360e+01 -2.8388917370840122e+01 -6.7143474917156894e+01 17 -3.0853057250678230e+01 2.6146329698133453e+01 7.1310455819000708e+01 18 -2.1605111154692405e-01 4.3473938615434999e+00 -7.4170088346486720e+00 19 2.4153215863143864e+00 -4.3985844504479843e-01 5.6616775835399764e+00 20 -2.8256043612795856e+00 -3.8503050803195893e+00 3.6226183691002083e+00 21 -7.7964609920424381e+00 -6.3696771485886652e+00 2.2972351459771641e+01 22 -1.3550751703342016e+01 -4.3873374702386210e+00 -1.8044545105391247e+01 23 2.0909059758580067e+01 1.1185892672463510e+01 -4.3920460169748559e+00 24 6.0266165085563976e+00 -2.1768589638868864e+01 1.2879762890287099e+01 25 -2.0654046611647885e+01 6.5567897851752432e-01 -1.6655521932647208e+01 26 1.4031376620563028e+01 2.0860933229015561e+01 3.1334455018104905e+00 27 4.0561476968538468e+00 -2.1953415255215369e+01 7.9057583604740760e+00 28 -1.9856121995401349e+01 6.2812691494221520e+00 -1.2673991869655868e+01 29 1.6213420516750695e+01 1.5671288657022597e+01 4.7380910213953102e+00 ... unittest/force-styles/tests/mol-pair-lj_long_coul_off.yaml 0 → 100644 +98 −0 Original line number Diff line number Diff line --- lammps_version: 21 Aug 2020 date_generated: Sat Aug 22 22:51:24 202 epsilon: 2.5e-09 prerequisites: ! | atom full pair lj/long/coul/long kspace ewald/disp pre_commands: ! "" post_commands: ! | pair_modify mix arithmetic pair_modify table/disp 0 kspace_style ewald/disp 1.0e-6 kspace_modify gewald 0.3 kspace_modify compute no input_file: in.fourmol pair_style: lj/long/coul/long long off 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: ! | epsilon 2 sigma 2 cut_coul 0 natoms: 29 init_vdwl: 749.373800441949 init_coul: 0 init_stress: ! |2- 2.1794381361227847e+03 2.1989774840427094e+03 4.6654633746826312e+03 -7.5958387064933254e+02 2.4743497068166821e+01 6.6651487411200151e+02 init_forces: ! |2 1 -2.3337909172249933e+01 2.6995277662718200e+02 3.3273060820109373e+02 2 1.5828552646766067e+02 1.3025029081705716e+02 -1.8629690390747203e+02 3 -1.3529265986876069e+02 -3.8704154994753128e+02 -1.4568935592890898e+02 4 -7.8713263629426660e+00 2.1351114170220513e+00 -5.5955506895296718e+00 5 -2.5178642564350207e+00 -4.0521323902744308e+00 1.2152790996562628e+01 6 -8.3190876839626185e+02 9.6394179484290805e+02 1.1509090561603070e+03 7 5.8200400824213503e+01 -3.3609077741879764e+02 -1.7179683537120463e+03 8 1.4451356511697733e+02 -1.0927655957419289e+02 3.9990676707764408e+02 9 7.9156996102301804e+01 8.5272965315569124e+01 3.5032186769241565e+02 10 5.3119024475723040e+02 -6.1041222359450956e+02 -1.8355919329004368e+02 11 -2.3530009298654013e+00 -5.9079071875320412e+00 -9.6591978445356794e+00 12 1.7530918212173905e+01 1.0633001009447074e+01 -7.9269535978740695e+00 13 8.0988483275382901e+00 -3.2097981060158460e+00 -1.4901913823408430e-01 14 -3.3851602826722700e+00 6.8638333901697834e-01 -8.7509182003502701e+00 15 -2.0434208928962025e-01 8.4847039593685558e+00 3.0130859506082452e+00 16 4.6326550704168022e+02 -3.3088039086238530e+02 -1.1893016218722667e+03 17 -4.5334086294319104e+02 3.1553926299825940e+02 1.2058474547628798e+03 18 -1.6701423429373786e-02 -2.9053821928417926e-02 2.6868864995710166e-02 19 3.5105626492089510e-04 -1.3932327103187588e-04 1.5776173871471617e-03 20 -9.3782290819926129e-04 -9.3783157665147513e-04 2.6790958588311821e-04 21 -7.1564098969561499e+01 -8.1617942516228155e+01 2.2589378768120048e+02 22 -1.0808839336641709e+02 -2.6193853729760022e+01 -1.6957921711074977e+02 23 1.7964472491220030e+02 1.0782100927636041e+02 -5.6305867147250893e+01 24 3.6592799317562836e+01 -2.1181348907140742e+02 1.1218691549601272e+02 25 -1.4851493867543326e+02 2.3907240723383875e+01 -1.2485627739317191e+02 26 1.1191141861207664e+02 1.8789793252952484e+02 1.2650230084948744e+01 27 5.1808319664002056e+01 -2.2705686796460878e+02 9.0850639433566855e+01 28 -1.8041324502064901e+02 7.7534032022981322e+01 -1.2206961052936214e+02 29 1.2861058916818402e+02 1.4952711846193802e+02 3.1216122432587827e+01 run_vdwl: 146.274336045943 run_coul: 0 run_stress: ! |2- 6.2612940858666786e+02 6.7194041553066359e+02 4.8491203168600907e+02 -3.1996539109718168e+02 -2.8461924805315942e+01 1.2291631216125924e+02 run_forces: ! |2 1 1.2959444194738845e+01 8.0898657781884836e+01 6.0325084614883416e+01 2 1.8550175209963768e+01 1.4016344275214038e+01 -2.2757540152374148e+01 3 -2.4823858542693634e+02 1.0508823543408165e+02 8.6171981312581735e+01 4 -8.6009635382922092e+00 3.1744963675682092e+00 -6.2093700605490287e+00 5 -1.7310166722161666e+00 -2.5575649257863291e+00 1.0273556182888123e+01 6 1.1683023651623166e+02 -9.8725175789905080e+01 -1.4208699506900228e+02 7 3.8012668079406629e+00 -1.0705658909259578e+01 -4.2405641385391803e+01 8 -1.9936207186723550e+01 1.9884969056476368e+01 5.5348739481022683e+01 9 1.1205857996363660e+01 1.3198889372191456e+01 4.9879908126077417e+01 10 6.4813933039033500e+01 -7.6376996513659606e+01 -7.5660201231994151e+01 11 -6.2988735276650250e+00 -8.0953930898506492e+00 -1.6391554679785166e+01 12 1.4372880910920143e+01 1.2193137383094831e+01 -8.2541733867590636e+00 13 7.3379802062643069e+00 -2.7955143739745485e+00 -1.0304519348193049e-01 14 -2.7951413222466086e+00 4.3890905663444740e-01 -7.1102884788721745e+00 15 -3.9760226178493857e-01 8.1106630333311713e+00 3.0710276619837260e+00 16 5.2789368835854596e+01 -6.7736228403319828e+01 1.5089237177921778e+01 17 -1.4630960101266135e+01 1.0010612922715861e+01 4.0805291250567549e+01 18 -1.5924442862563063e-02 -2.7304351418597654e-02 2.5570260244284840e-02 19 2.8731962520741353e-04 -1.4554852984096180e-04 1.5107946033024373e-03 20 -8.2455683493138537e-04 -8.3306875079146043e-04 2.6070403093194841e-04 21 -9.9339560550336277e+00 -1.2020250112213802e+01 3.8869124159616057e+01 22 -1.8317783646564060e+01 -4.4400391077958137e+00 -2.9440731934380462e+01 23 2.8242619540411720e+01 1.6470760764061239e+01 -9.4180585767606804e+00 24 1.2414476508929853e+01 -3.6421089095847393e+01 2.3798463813179126e+01 25 -3.0031215500644425e+01 5.3797110538284896e+00 -2.5778173574848172e+01 26 1.7604893833924972e+01 3.1032456854172594e+01 1.9587231049711544e+00 27 3.4705701804029294e+00 -3.8997340262787105e+01 1.1704660044327099e+01 28 -2.5472565911683386e+01 1.1754653690855724e+01 -1.7174771794465958e+01 29 2.2007629050148079e+01 2.7247036506988046e+01 5.4674068297666185e+00 ... unittest/force-styles/tests/mol-pair-lj_long_cut_coul_long.yaml 0 → 100644 +98 −0 Original line number Diff line number Diff line --- lammps_version: 21 Aug 2020 date_generated: Sat Aug 22 22:30:48 202 epsilon: 2.5e-09 prerequisites: ! | atom full pair lj/long/coul/long kspace ewald/disp pre_commands: ! "" post_commands: ! | pair_modify mix arithmetic pair_modify table 0 kspace_style ewald/disp 1.0e-6 kspace_modify gewald 0.3 kspace_modify compute no input_file: in.fourmol pair_style: lj/long/coul/long cut long 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: ! | epsilon 2 sigma 2 cut_coul 0 natoms: 29 init_vdwl: 749.23722617441 init_coul: 225.821815126925 init_stress: ! |2- 2.1566096102905221e+03 2.1560522619501485e+03 4.6266534799074107e+03 -7.5506792664852833e+02 1.8227392498786724e+01 6.7620047095233224e+02 init_forces: ! |2 1 -2.0618462763941597e+01 2.6955824557331817e+02 3.3303971969628577e+02 2 1.5804320290259730e+02 1.2736070680044999e+02 -1.8761875322370290e+02 3 -1.3527534370855790e+02 -3.8712699678510739e+02 -1.4567473564586999e+02 4 -7.9523001611903004e+00 2.1529958675030314e+00 -5.8368703457146163e+00 5 -3.0582326251525678e+00 -3.3883809187242973e+00 1.2083017854050965e+01 6 -8.3040738820822730e+02 9.6005828042359281e+02 1.1483437825765977e+03 7 5.8120185166710627e+01 -3.3519870126974780e+02 -1.7141420770646753e+03 8 1.4294529110557434e+02 -1.0473948537024819e+02 4.0227440364265198e+02 9 8.0782664801292412e+01 7.9461689376462743e+01 3.5173823756192235e+02 10 5.3094587078352743e+02 -6.1005663210778187e+02 -1.8379407345475144e+02 11 -3.2540499141649781e+00 -4.8802394286887329e+00 -1.0222975736126040e+01 12 2.0387995352464149e+01 1.0150732333668609e+01 -6.4963658198523673e+00 13 8.0249443601010526e+00 -3.2177034494059376e+00 -3.2677700468242465e-01 14 -4.4397845432063843e+00 1.0429791239998423e+00 -8.8467682628524411e+00 15 1.4977268342910144e-01 8.2844605613269025e+00 2.0022126568305461e+00 16 4.6252785745102705e+02 -3.3138888536570056e+02 -1.1873830399415440e+03 17 -4.5576456304060503e+02 3.2171257028674961e+02 1.1992024569249218e+03 18 3.5422516456607134e-01 4.7664525690678019e+00 -7.8521647968499186e+00 19 1.9902251287219574e+00 -7.2137757102175049e-01 5.5223639838180745e+00 20 -2.9136075741134171e+00 -3.9877101082545678e+00 4.1254812365563014e+00 21 -6.9665137396438126e+01 -7.7245616766991660e+01 2.1699117009298575e+02 22 -1.0627535437497886e+02 -2.6762752151475251e+01 -1.6366208350109019e+02 23 1.7552271103327649e+02 1.0442578541745208e+02 -5.2822837143660387e+01 24 3.5023962544067153e+01 -2.0265340222862500e+02 1.0716472334679624e+02 25 -1.4546285129442887e+02 2.0973097297530703e+01 -1.2144543956242964e+02 26 1.0987370116457645e+02 1.8142218106460942e+02 1.3660134709697306e+01 27 4.9789358000243837e+01 -2.1702160604151149e+02 8.7170422564672975e+01 28 -1.7608383951257386e+02 7.3301743321101753e+01 -1.1852450102612138e+02 29 1.2668894747540404e+02 1.4371756954645076e+02 3.1331335682136437e+01 run_vdwl: 146.969932845685 run_coul: 231.547223819221 run_stress: ! |2- 6.0915003500707246e+02 6.3099734489395087e+02 4.5850631347176477e+02 -3.1002781778199557e+02 -2.9989785213832896e+01 1.3053414139517670e+02 run_forces: ! |2 1 1.5318919850572801e+01 7.9282401393560932e+01 6.1573406079985290e+01 2 1.9396976103452584e+01 1.2345009578188996e+01 -2.5332936381019135e+01 3 -2.4626010838248081e+02 1.0353987453079895e+02 8.5144848064076541e+01 4 -8.8799790196154138e+00 3.3241582453182845e+00 -6.4497295145390598e+00 5 -2.3921298369027224e+00 -1.8640446027230397e+00 1.0409771237667691e+01 6 1.1514350774120571e+02 -9.9343273705726460e+01 -1.4128643713842411e+02 7 4.4121943913120516e+00 -1.0659283246845636e+01 -4.1672997953406181e+01 8 -1.9867783268324125e+01 2.2748959518231153e+01 5.6456512822888591e+01 9 1.3497118196591618e+01 6.1641778280888824e+00 5.3035388456119442e+01 10 6.4064118589590649e+01 -7.5531391512657834e+01 -7.5546937349480942e+01 11 -7.3191394313774030e+00 -6.8855181594816681e+00 -1.7097024407609805e+01 12 1.7332128235292796e+01 1.1587338382628550e+01 -6.6950974554233973e+00 13 7.3167736710828635e+00 -2.7360217555016586e+00 -4.0451132381702737e-01 14 -4.2029786654038350e+00 8.3858585765595717e-01 -7.1469688262826487e+00 15 -2.3374818519103108e-01 7.7706237191767675e+00 2.0011105405761818e+00 16 5.2778367300681317e+01 -6.8528214427924524e+01 1.3739542066296099e+01 17 -1.8300842492788753e+01 1.7606322050821845e+01 3.7169239078137288e+01 18 -6.3726923555036208e-01 4.7973251807363990e+00 -6.5668081899777047e+00 19 2.4125111059935440e+00 -8.7925981492706007e-01 5.4232992638105015e+00 20 -2.7248803445351695e+00 -3.8904686920603009e+00 3.4619755015532716e+00 21 -9.8190589026954900e+00 -9.2646568261250746e+00 3.5602732479020787e+01 22 -1.7981862279708125e+01 -5.1466131620539555e+00 -2.7099137281623833e+01 23 2.7159817699916161e+01 1.5032332828113880e+01 -7.6944563510728345e+00 24 1.1638953097463874e+01 -3.2222663983679347e+01 2.1229971509788818e+01 25 -2.9814603307050636e+01 3.4701648992084255e+00 -2.4986494993856571e+01 26 1.7326614420233994e+01 2.8422694630059933e+01 2.8029958169551832e+00 27 2.2656453938689189e+00 -3.4112795985711863e+01 1.0080919795658197e+01 28 -2.4164736062669146e+01 9.4962417865107440e+00 -1.5922775191014150e+01 29 2.2535473617034121e+01 2.4637995446318744e+01 5.7705996450135064e+00 ... unittest/force-styles/tests/mol-pair-lj_long_cut_tip4p_long.yaml 0 → 100644 +104 −0 File added.Preview size limit exceeded, changes collapsed. 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unittest/force-styles/tests/mol-pair-buck_long_cut_coul_long.yaml 0 → 100644 +103 −0 Original line number Diff line number Diff line --- lammps_version: 21 Aug 2020 date_generated: Sat Aug 22 22:40:37 202 epsilon: 2e-09 prerequisites: ! | atom full pair buck/long/coul/long kspace ewald pre_commands: ! "" post_commands: ! | 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: buck/long/coul/long cut long 8.0 pair_coeff: ! | 1 1 170339.505032359 0.166879344173798 13.642356513989 1 2 85988.1490021027 0.116722557424471 0.80085535265993 1 3 169866.420176425 0.190286500706475 29.9623467274028 1 4 147160.913151695 0.186942613268455 23.3320434749744 1 5 147160.913151695 0.186942613268455 23.3320434749744 2 2 43972.4676803832 0.0665738276248451 0.0138732735747516 2 3 85535.686235147 0.140128612516736 2.39406114840173 2 4 45975.8370021332 0.0331639834863857 0.000214673167591639 2 5 74124.142292174 0.136784828511181 1.79395952625758 3 3 169504.649065961 0.213692863412526 60.0617510100503 3 4 146835.114678908 0.210349185259049 47.3225728524629 3 5 146835.114678908 0.210349185259049 47.3225728524629 4 4 127198.698386798 0.207005479340455 37.2289658745028 4 5 127198.698386798 0.207005479340455 37.2289658745028 5 5 127198.698386798 0.207005479340455 37.2289658745028 extract: ! "" natoms: 29 init_vdwl: 143.749538808172 init_coul: 225.821815126925 init_stress: ! |2- 2.6268452425769618e+02 2.4453034296967053e+02 4.2238505666906303e+02 -4.9838202342760418e+01 2.3794887708191212e+01 5.6299161015968693e+01 init_forces: ! |2 1 -1.4474037223079457e+00 3.7999183865453034e+01 4.9063402692498379e+01 2 2.3385018179518472e+01 1.6548231914415034e+01 -2.9130921709597132e+01 3 -1.9509489731363985e+01 -5.0839327569343602e+01 -2.0151992600370619e+01 4 -4.2902698449218191e+00 1.1246083725774112e+00 -3.2386594179892856e+00 5 -1.8673395690321795e+00 -1.5566621157655762e+00 6.0081947200605752e+00 6 -6.9623879032280783e+01 7.3169301174687945e+01 6.3504461792907826e+01 7 2.4976052383701920e-02 -2.0564774352429865e+01 -1.2606741654717769e+02 8 1.1999204132552546e+00 -1.8702541375667467e+00 3.7422573588357807e+01 9 1.2011007394777417e+01 5.3887621673616604e+00 4.7397746849038590e+01 10 4.8240765271078928e+01 -6.2509801734119279e+01 -1.8154762092646045e+01 11 -2.0864927402180093e+00 -1.9911628114379896e+00 -5.4829376367465965e+00 12 1.1614107033774024e+01 3.5496527510716414e+00 -2.2649460905190857e+00 13 4.3603055296190742e+00 -1.7673745770018574e+00 -2.5815702008392255e-01 14 -2.8755551194747806e+00 7.2403090110386059e-01 -4.7878686167359614e+00 15 2.4918583415812345e-01 4.4128459374226505e+00 6.2377876373979257e-01 16 4.0306843599015686e+01 -3.2805117791041916e+01 -8.8341496083771005e+01 17 -3.8536199265195123e+01 3.0773683317223295e+01 9.2201615614046048e+01 18 3.5425773688079076e-01 4.7680468970639582e+00 -7.8548098344622970e+00 19 1.9901672339942567e+00 -7.2127458892808693e-01 5.5218640044973135e+00 20 -2.9133512950138218e+00 -3.9874404871658311e+00 4.1253618631279911e+00 21 -8.8844116266297615e+00 -8.3728466486539990e+00 2.7527584224905251e+01 22 -1.5742524376274762e+01 -4.8230856186441260e+00 -2.1626092613857782e+01 23 2.4211616028772319e+01 1.3610517090014445e+01 -5.3978666004875366e+00 24 5.3555806194711355e+00 -2.4300719514690602e+01 1.3582566605825981e+01 25 -2.1457590669049722e+01 1.0103860336556327e+00 -1.7195992447430289e+01 26 1.5538192651088657e+01 2.3034564973883338e+01 2.9963400042574078e+00 27 4.6275296350353177e+00 -2.6304782126946186e+01 9.9375753439373451e+00 28 -2.3342785641579749e+01 7.6604241443883918e+00 -1.5178331872815008e+01 29 1.9107819420519260e+01 1.8640384533413357e+01 5.2191851174899631e+00 run_vdwl: 121.726025515065 run_coul: 226.519738503437 run_stress: ! |2- 2.3590204527232925e+02 2.1786393126646038e+02 3.4555759318888499e+02 -4.8490269243807141e+01 2.2044769313031111e+01 5.0730483761672573e+01 run_forces: ! |2 1 1.5698395725255674e+00 3.4705556898309830e+01 4.0148491866687003e+01 2 1.8094875652358759e+01 1.2213630078485194e+01 -2.2605062548525950e+01 3 -1.8970349974421204e+01 -4.2047722899416321e+01 -1.6680481083122142e+01 4 -4.0730430309457528e+00 1.1077146510796581e+00 -3.1425822003985973e+00 5 -1.7469087373654002e+00 -1.3413009601224968e+00 5.6286880883787296e+00 6 -5.9373579553237860e+01 6.0904871315189993e+01 4.0745560815144955e+01 7 9.5244057493357359e-01 -1.6629783568045990e+01 -9.4751671277804491e+01 8 -5.2492178373691460e-02 8.2699339057486687e-01 3.5936464226984853e+01 9 1.0123263972386873e+01 2.3916817645843178e+00 3.8071793104925952e+01 10 4.2031045095599445e+01 -5.5269901976988372e+01 -1.7617529134712779e+01 11 -2.0952561898940183e+00 -1.6935815390946380e+00 -5.1512427397552827e+00 12 1.1255682986610852e+01 3.5014143175130528e+00 -2.7019794585819299e+00 13 4.1367916699665317e+00 -1.6074665893708475e+00 -2.5938631878569440e-01 14 -2.7211635378819987e+00 6.2995917240926580e-01 -4.1812665894137560e+00 15 1.3850219876212885e-01 4.3143675373140438e+00 6.6656278185689333e-01 16 3.2834764837529349e+01 -2.8386832139907472e+01 -6.7144586519238231e+01 17 -3.0854759910701400e+01 2.6148951816432497e+01 7.1307049881498230e+01 18 -2.1756807799839875e-01 4.3443600520467207e+00 -7.4141279833337226e+00 19 2.4152971434356703e+00 -4.3993293029159058e-01 5.6618008951619156e+00 20 -2.8256323844508984e+00 -3.8503505970848475e+00 3.6226831451184780e+00 21 -7.7979007642415299e+00 -6.3680923555356372e+00 2.2973695774273409e+01 22 -1.3550747679201205e+01 -4.3873029016943530e+00 -1.8044475303852884e+01 23 2.0908983051842547e+01 1.1185886498098528e+01 -4.3920068262594558e+00 24 6.0257564312999286e+00 -2.1770275627355794e+01 1.2877121314067722e+01 25 -2.0654126913428435e+01 6.5561692975690367e-01 -1.6655661388994940e+01 26 1.4031287466748058e+01 2.0860799256575362e+01 3.1333900079652808e+00 27 4.0575741331511441e+00 -2.1951936355694329e+01 7.9047074667543722e+00 28 -1.9856066053289229e+01 6.2812958827502268e+00 -1.2673997852836854e+01 29 1.6213490198280603e+01 1.5671380879482198e+01 4.7380478567989348e+00 ...
unittest/force-styles/tests/mol-pair-buck_table_coul_long.yaml 0 → 100644 +104 −0 Original line number Diff line number Diff line --- lammps_version: 21 Aug 2020 date_generated: Sat Aug 22 22:13:59 202 epsilon: 2e-09 prerequisites: ! | atom full pair buck/long/coul/long kspace ewald/disp pre_commands: ! "" post_commands: ! | pair_modify table 0 pair_modify table/disp 16 kspace_style ewald/disp 1.0e-6 kspace_modify gewald 0.3 kspace_modify compute no input_file: in.fourmol pair_style: buck/long/coul/long long long 8.0 pair_coeff: ! | 1 1 170339.505032359 0.166879344173798 13.642356513989 1 2 85988.1490021027 0.116722557424471 0.80085535265993 1 3 169866.420176425 0.190286500706475 29.9623467274028 1 4 147160.913151695 0.186942613268455 23.3320434749744 1 5 147160.913151695 0.186942613268455 23.3320434749744 2 2 43972.4676803832 0.0665738276248451 0.0138732735747516 2 3 85535.686235147 0.140128612516736 2.39406114840173 2 4 45975.8370021332 0.0331639834863857 0.000214673167591639 2 5 74124.142292174 0.136784828511181 1.79395952625758 3 3 169504.649065961 0.213692863412526 60.0617510100503 3 4 146835.114678908 0.210349185259049 47.3225728524629 3 5 146835.114678908 0.210349185259049 47.3225728524629 4 4 127198.698386798 0.207005479340455 37.2289658745028 4 5 127198.698386798 0.207005479340455 37.2289658745028 5 5 127198.698386798 0.207005479340455 37.2289658745028 extract: ! "" natoms: 29 init_vdwl: 143.844978555225 init_coul: 225.821815126925 init_stress: ! |2- 2.6272115353924420e+02 2.4458745265633888e+02 4.2242971700722717e+02 -4.9851077226985659e+01 2.3789370689053712e+01 5.6295145616802088e+01 init_forces: ! |2 1 -1.4505626037598716e+00 3.8004147181095746e+01 4.9065031149717804e+01 2 2.3385004350363623e+01 1.6548373059266599e+01 -2.9130977758076160e+01 3 -1.9512020672775265e+01 -5.0838221307680186e+01 -2.0151693397419081e+01 4 -4.2904209887533842e+00 1.1246498927859521e+00 -3.2387274227146063e+00 5 -1.8674710687203737e+00 -1.5566491093593153e+00 6.0082553408991988e+00 6 -6.9625355109282424e+01 7.3169399827953285e+01 6.3503698038580929e+01 7 2.2868387354607268e-02 -2.0565222802705840e+01 -1.2607143807791246e+02 8 1.1996681333273793e+00 -1.8715118413785594e+00 3.7423149479050302e+01 9 1.2011042862918044e+01 5.3887311216312375e+00 4.7397824040685521e+01 10 4.8241808354062698e+01 -6.2511419249847641e+01 -1.8155088100635353e+01 11 -2.0864824072580990e+00 -1.9912626676072076e+00 -5.4830251303318533e+00 12 1.1616736273499749e+01 3.5495697969553270e+00 -2.2660037782255715e+00 13 4.3604501549080776e+00 -1.7673671000610207e+00 -2.5819547530012105e-01 14 -2.8754771035335445e+00 7.2404590880037734e-01 -4.7880074885987609e+00 15 2.4933085474031463e-01 4.4129068754666410e+00 6.2372602290618939e-01 16 4.0308375459353250e+01 -3.2807273817104949e+01 -8.8340521150460305e+01 17 -3.8534551008762733e+01 3.0771085173571883e+01 9.2205189694900810e+01 18 3.5576858759214958e-01 4.7710863654728559e+00 -7.8576980464312012e+00 19 1.9901899970908770e+00 -7.2120494774927324e-01 5.5217488427780914e+00 20 -2.9133095916068035e+00 -3.9873825487281436e+00 4.1252912739113263e+00 21 -8.8829720357618331e+00 -8.3744024885118051e+00 2.7526234045384967e+01 22 -1.5742514391908522e+01 -4.8231234673740637e+00 -2.1626154414070808e+01 23 2.4211676289044206e+01 1.3610504586432981e+01 -5.3979045459401744e+00 24 5.3565422527413071e+00 -2.4298981872435522e+01 1.3585253853560943e+01 25 -2.1457575287603696e+01 1.0104637707724495e+00 -1.7195902082823135e+01 26 1.5538242811308470e+01 2.3034633531429442e+01 2.9964006799619058e+00 27 4.6260665022831926e+00 -2.6306305097421209e+01 9.9386139962010169e+00 28 -2.3342848199929932e+01 7.6603913255098890e+00 -1.5178322120309636e+01 29 1.9107789199068538e+01 1.8640339900820063e+01 5.2192425307102530e+00 run_vdwl: 121.820825901609 run_coul: 226.519747770181 run_stress: ! |2- 2.3593829017644876e+02 2.1792044162360438e+02 3.4560175301048969e+02 -4.8502992604961904e+01 2.2039232760362367e+01 5.0726500806511929e+01 run_forces: ! |2 1 1.5666349308748257e+00 3.4710342742354641e+01 4.0150016936063771e+01 2 1.8094852325517561e+01 1.2213722025257505e+01 -2.2605094936489639e+01 3 -1.8972764030069886e+01 -4.2046442566512148e+01 -1.6680119363391821e+01 4 -4.0732081623735210e+00 1.1077591111378640e+00 -3.1426639915212573e+00 5 -1.7470376120241193e+00 -1.3412894299953042e+00 5.6287510804214440e+00 6 -5.9374890020083242e+01 6.0904798391126072e+01 4.0744679719207113e+01 7 9.5034995701770009e-01 -1.6630190440089113e+01 -9.4755384658126189e+01 8 -5.2837337094888845e-02 8.2576795840735340e-01 3.5936873175859219e+01 9 1.0123301399189680e+01 2.3916604961995334e+00 3.8071865572717144e+01 10 4.2032036605899663e+01 -5.5271385693424492e+01 -1.7617826796410039e+01 11 -2.0952498098944980e+00 -1.6936833902275663e+00 -5.1513369730147245e+00 12 1.1258237998299577e+01 3.5013284075330748e+00 -2.7030140093994710e+00 13 4.1369568794483298e+00 -1.6074660976695168e+00 -2.5942402457912178e-01 14 -2.7210873224773366e+00 6.2997283112559455e-01 -4.1814031805656784e+00 15 1.3864549458477479e-01 4.3144198177742474e+00 6.6650912032449383e-01 16 3.2836210041505360e+01 -2.8388917370840122e+01 -6.7143474917156894e+01 17 -3.0853057250678230e+01 2.6146329698133453e+01 7.1310455819000708e+01 18 -2.1605111154692405e-01 4.3473938615434999e+00 -7.4170088346486720e+00 19 2.4153215863143864e+00 -4.3985844504479843e-01 5.6616775835399764e+00 20 -2.8256043612795856e+00 -3.8503050803195893e+00 3.6226183691002083e+00 21 -7.7964609920424381e+00 -6.3696771485886652e+00 2.2972351459771641e+01 22 -1.3550751703342016e+01 -4.3873374702386210e+00 -1.8044545105391247e+01 23 2.0909059758580067e+01 1.1185892672463510e+01 -4.3920460169748559e+00 24 6.0266165085563976e+00 -2.1768589638868864e+01 1.2879762890287099e+01 25 -2.0654046611647885e+01 6.5567897851752432e-01 -1.6655521932647208e+01 26 1.4031376620563028e+01 2.0860933229015561e+01 3.1334455018104905e+00 27 4.0561476968538468e+00 -2.1953415255215369e+01 7.9057583604740760e+00 28 -1.9856121995401349e+01 6.2812691494221520e+00 -1.2673991869655868e+01 29 1.6213420516750695e+01 1.5671288657022597e+01 4.7380910213953102e+00 ...
unittest/force-styles/tests/mol-pair-lj_long_coul_off.yaml 0 → 100644 +98 −0 Original line number Diff line number Diff line --- lammps_version: 21 Aug 2020 date_generated: Sat Aug 22 22:51:24 202 epsilon: 2.5e-09 prerequisites: ! | atom full pair lj/long/coul/long kspace ewald/disp pre_commands: ! "" post_commands: ! | pair_modify mix arithmetic pair_modify table/disp 0 kspace_style ewald/disp 1.0e-6 kspace_modify gewald 0.3 kspace_modify compute no input_file: in.fourmol pair_style: lj/long/coul/long long off 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: ! | epsilon 2 sigma 2 cut_coul 0 natoms: 29 init_vdwl: 749.373800441949 init_coul: 0 init_stress: ! |2- 2.1794381361227847e+03 2.1989774840427094e+03 4.6654633746826312e+03 -7.5958387064933254e+02 2.4743497068166821e+01 6.6651487411200151e+02 init_forces: ! |2 1 -2.3337909172249933e+01 2.6995277662718200e+02 3.3273060820109373e+02 2 1.5828552646766067e+02 1.3025029081705716e+02 -1.8629690390747203e+02 3 -1.3529265986876069e+02 -3.8704154994753128e+02 -1.4568935592890898e+02 4 -7.8713263629426660e+00 2.1351114170220513e+00 -5.5955506895296718e+00 5 -2.5178642564350207e+00 -4.0521323902744308e+00 1.2152790996562628e+01 6 -8.3190876839626185e+02 9.6394179484290805e+02 1.1509090561603070e+03 7 5.8200400824213503e+01 -3.3609077741879764e+02 -1.7179683537120463e+03 8 1.4451356511697733e+02 -1.0927655957419289e+02 3.9990676707764408e+02 9 7.9156996102301804e+01 8.5272965315569124e+01 3.5032186769241565e+02 10 5.3119024475723040e+02 -6.1041222359450956e+02 -1.8355919329004368e+02 11 -2.3530009298654013e+00 -5.9079071875320412e+00 -9.6591978445356794e+00 12 1.7530918212173905e+01 1.0633001009447074e+01 -7.9269535978740695e+00 13 8.0988483275382901e+00 -3.2097981060158460e+00 -1.4901913823408430e-01 14 -3.3851602826722700e+00 6.8638333901697834e-01 -8.7509182003502701e+00 15 -2.0434208928962025e-01 8.4847039593685558e+00 3.0130859506082452e+00 16 4.6326550704168022e+02 -3.3088039086238530e+02 -1.1893016218722667e+03 17 -4.5334086294319104e+02 3.1553926299825940e+02 1.2058474547628798e+03 18 -1.6701423429373786e-02 -2.9053821928417926e-02 2.6868864995710166e-02 19 3.5105626492089510e-04 -1.3932327103187588e-04 1.5776173871471617e-03 20 -9.3782290819926129e-04 -9.3783157665147513e-04 2.6790958588311821e-04 21 -7.1564098969561499e+01 -8.1617942516228155e+01 2.2589378768120048e+02 22 -1.0808839336641709e+02 -2.6193853729760022e+01 -1.6957921711074977e+02 23 1.7964472491220030e+02 1.0782100927636041e+02 -5.6305867147250893e+01 24 3.6592799317562836e+01 -2.1181348907140742e+02 1.1218691549601272e+02 25 -1.4851493867543326e+02 2.3907240723383875e+01 -1.2485627739317191e+02 26 1.1191141861207664e+02 1.8789793252952484e+02 1.2650230084948744e+01 27 5.1808319664002056e+01 -2.2705686796460878e+02 9.0850639433566855e+01 28 -1.8041324502064901e+02 7.7534032022981322e+01 -1.2206961052936214e+02 29 1.2861058916818402e+02 1.4952711846193802e+02 3.1216122432587827e+01 run_vdwl: 146.274336045943 run_coul: 0 run_stress: ! |2- 6.2612940858666786e+02 6.7194041553066359e+02 4.8491203168600907e+02 -3.1996539109718168e+02 -2.8461924805315942e+01 1.2291631216125924e+02 run_forces: ! |2 1 1.2959444194738845e+01 8.0898657781884836e+01 6.0325084614883416e+01 2 1.8550175209963768e+01 1.4016344275214038e+01 -2.2757540152374148e+01 3 -2.4823858542693634e+02 1.0508823543408165e+02 8.6171981312581735e+01 4 -8.6009635382922092e+00 3.1744963675682092e+00 -6.2093700605490287e+00 5 -1.7310166722161666e+00 -2.5575649257863291e+00 1.0273556182888123e+01 6 1.1683023651623166e+02 -9.8725175789905080e+01 -1.4208699506900228e+02 7 3.8012668079406629e+00 -1.0705658909259578e+01 -4.2405641385391803e+01 8 -1.9936207186723550e+01 1.9884969056476368e+01 5.5348739481022683e+01 9 1.1205857996363660e+01 1.3198889372191456e+01 4.9879908126077417e+01 10 6.4813933039033500e+01 -7.6376996513659606e+01 -7.5660201231994151e+01 11 -6.2988735276650250e+00 -8.0953930898506492e+00 -1.6391554679785166e+01 12 1.4372880910920143e+01 1.2193137383094831e+01 -8.2541733867590636e+00 13 7.3379802062643069e+00 -2.7955143739745485e+00 -1.0304519348193049e-01 14 -2.7951413222466086e+00 4.3890905663444740e-01 -7.1102884788721745e+00 15 -3.9760226178493857e-01 8.1106630333311713e+00 3.0710276619837260e+00 16 5.2789368835854596e+01 -6.7736228403319828e+01 1.5089237177921778e+01 17 -1.4630960101266135e+01 1.0010612922715861e+01 4.0805291250567549e+01 18 -1.5924442862563063e-02 -2.7304351418597654e-02 2.5570260244284840e-02 19 2.8731962520741353e-04 -1.4554852984096180e-04 1.5107946033024373e-03 20 -8.2455683493138537e-04 -8.3306875079146043e-04 2.6070403093194841e-04 21 -9.9339560550336277e+00 -1.2020250112213802e+01 3.8869124159616057e+01 22 -1.8317783646564060e+01 -4.4400391077958137e+00 -2.9440731934380462e+01 23 2.8242619540411720e+01 1.6470760764061239e+01 -9.4180585767606804e+00 24 1.2414476508929853e+01 -3.6421089095847393e+01 2.3798463813179126e+01 25 -3.0031215500644425e+01 5.3797110538284896e+00 -2.5778173574848172e+01 26 1.7604893833924972e+01 3.1032456854172594e+01 1.9587231049711544e+00 27 3.4705701804029294e+00 -3.8997340262787105e+01 1.1704660044327099e+01 28 -2.5472565911683386e+01 1.1754653690855724e+01 -1.7174771794465958e+01 29 2.2007629050148079e+01 2.7247036506988046e+01 5.4674068297666185e+00 ...
unittest/force-styles/tests/mol-pair-lj_long_cut_coul_long.yaml 0 → 100644 +98 −0 Original line number Diff line number Diff line --- lammps_version: 21 Aug 2020 date_generated: Sat Aug 22 22:30:48 202 epsilon: 2.5e-09 prerequisites: ! | atom full pair lj/long/coul/long kspace ewald/disp pre_commands: ! "" post_commands: ! | pair_modify mix arithmetic pair_modify table 0 kspace_style ewald/disp 1.0e-6 kspace_modify gewald 0.3 kspace_modify compute no input_file: in.fourmol pair_style: lj/long/coul/long cut long 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: ! | epsilon 2 sigma 2 cut_coul 0 natoms: 29 init_vdwl: 749.23722617441 init_coul: 225.821815126925 init_stress: ! |2- 2.1566096102905221e+03 2.1560522619501485e+03 4.6266534799074107e+03 -7.5506792664852833e+02 1.8227392498786724e+01 6.7620047095233224e+02 init_forces: ! |2 1 -2.0618462763941597e+01 2.6955824557331817e+02 3.3303971969628577e+02 2 1.5804320290259730e+02 1.2736070680044999e+02 -1.8761875322370290e+02 3 -1.3527534370855790e+02 -3.8712699678510739e+02 -1.4567473564586999e+02 4 -7.9523001611903004e+00 2.1529958675030314e+00 -5.8368703457146163e+00 5 -3.0582326251525678e+00 -3.3883809187242973e+00 1.2083017854050965e+01 6 -8.3040738820822730e+02 9.6005828042359281e+02 1.1483437825765977e+03 7 5.8120185166710627e+01 -3.3519870126974780e+02 -1.7141420770646753e+03 8 1.4294529110557434e+02 -1.0473948537024819e+02 4.0227440364265198e+02 9 8.0782664801292412e+01 7.9461689376462743e+01 3.5173823756192235e+02 10 5.3094587078352743e+02 -6.1005663210778187e+02 -1.8379407345475144e+02 11 -3.2540499141649781e+00 -4.8802394286887329e+00 -1.0222975736126040e+01 12 2.0387995352464149e+01 1.0150732333668609e+01 -6.4963658198523673e+00 13 8.0249443601010526e+00 -3.2177034494059376e+00 -3.2677700468242465e-01 14 -4.4397845432063843e+00 1.0429791239998423e+00 -8.8467682628524411e+00 15 1.4977268342910144e-01 8.2844605613269025e+00 2.0022126568305461e+00 16 4.6252785745102705e+02 -3.3138888536570056e+02 -1.1873830399415440e+03 17 -4.5576456304060503e+02 3.2171257028674961e+02 1.1992024569249218e+03 18 3.5422516456607134e-01 4.7664525690678019e+00 -7.8521647968499186e+00 19 1.9902251287219574e+00 -7.2137757102175049e-01 5.5223639838180745e+00 20 -2.9136075741134171e+00 -3.9877101082545678e+00 4.1254812365563014e+00 21 -6.9665137396438126e+01 -7.7245616766991660e+01 2.1699117009298575e+02 22 -1.0627535437497886e+02 -2.6762752151475251e+01 -1.6366208350109019e+02 23 1.7552271103327649e+02 1.0442578541745208e+02 -5.2822837143660387e+01 24 3.5023962544067153e+01 -2.0265340222862500e+02 1.0716472334679624e+02 25 -1.4546285129442887e+02 2.0973097297530703e+01 -1.2144543956242964e+02 26 1.0987370116457645e+02 1.8142218106460942e+02 1.3660134709697306e+01 27 4.9789358000243837e+01 -2.1702160604151149e+02 8.7170422564672975e+01 28 -1.7608383951257386e+02 7.3301743321101753e+01 -1.1852450102612138e+02 29 1.2668894747540404e+02 1.4371756954645076e+02 3.1331335682136437e+01 run_vdwl: 146.969932845685 run_coul: 231.547223819221 run_stress: ! |2- 6.0915003500707246e+02 6.3099734489395087e+02 4.5850631347176477e+02 -3.1002781778199557e+02 -2.9989785213832896e+01 1.3053414139517670e+02 run_forces: ! |2 1 1.5318919850572801e+01 7.9282401393560932e+01 6.1573406079985290e+01 2 1.9396976103452584e+01 1.2345009578188996e+01 -2.5332936381019135e+01 3 -2.4626010838248081e+02 1.0353987453079895e+02 8.5144848064076541e+01 4 -8.8799790196154138e+00 3.3241582453182845e+00 -6.4497295145390598e+00 5 -2.3921298369027224e+00 -1.8640446027230397e+00 1.0409771237667691e+01 6 1.1514350774120571e+02 -9.9343273705726460e+01 -1.4128643713842411e+02 7 4.4121943913120516e+00 -1.0659283246845636e+01 -4.1672997953406181e+01 8 -1.9867783268324125e+01 2.2748959518231153e+01 5.6456512822888591e+01 9 1.3497118196591618e+01 6.1641778280888824e+00 5.3035388456119442e+01 10 6.4064118589590649e+01 -7.5531391512657834e+01 -7.5546937349480942e+01 11 -7.3191394313774030e+00 -6.8855181594816681e+00 -1.7097024407609805e+01 12 1.7332128235292796e+01 1.1587338382628550e+01 -6.6950974554233973e+00 13 7.3167736710828635e+00 -2.7360217555016586e+00 -4.0451132381702737e-01 14 -4.2029786654038350e+00 8.3858585765595717e-01 -7.1469688262826487e+00 15 -2.3374818519103108e-01 7.7706237191767675e+00 2.0011105405761818e+00 16 5.2778367300681317e+01 -6.8528214427924524e+01 1.3739542066296099e+01 17 -1.8300842492788753e+01 1.7606322050821845e+01 3.7169239078137288e+01 18 -6.3726923555036208e-01 4.7973251807363990e+00 -6.5668081899777047e+00 19 2.4125111059935440e+00 -8.7925981492706007e-01 5.4232992638105015e+00 20 -2.7248803445351695e+00 -3.8904686920603009e+00 3.4619755015532716e+00 21 -9.8190589026954900e+00 -9.2646568261250746e+00 3.5602732479020787e+01 22 -1.7981862279708125e+01 -5.1466131620539555e+00 -2.7099137281623833e+01 23 2.7159817699916161e+01 1.5032332828113880e+01 -7.6944563510728345e+00 24 1.1638953097463874e+01 -3.2222663983679347e+01 2.1229971509788818e+01 25 -2.9814603307050636e+01 3.4701648992084255e+00 -2.4986494993856571e+01 26 1.7326614420233994e+01 2.8422694630059933e+01 2.8029958169551832e+00 27 2.2656453938689189e+00 -3.4112795985711863e+01 1.0080919795658197e+01 28 -2.4164736062669146e+01 9.4962417865107440e+00 -1.5922775191014150e+01 29 2.2535473617034121e+01 2.4637995446318744e+01 5.7705996450135064e+00 ...
unittest/force-styles/tests/mol-pair-lj_long_cut_tip4p_long.yaml 0 → 100644 +104 −0 File added.Preview size limit exceeded, changes collapsed. Show changes
