Loading src/pair_lj_cut_coul_wolf.cpp +1 −0 Original line number Original line Diff line number Diff line Loading @@ -306,6 +306,7 @@ double PairLJCutCoulWolf::init_one(int i, int j) lj3[j][i] = lj3[i][j]; lj3[j][i] = lj3[i][j]; lj4[j][i] = lj4[i][j]; lj4[j][i] = lj4[i][j]; offset[j][i] = offset[i][j]; offset[j][i] = offset[i][j]; cut_ljsq[j][i] = cut_ljsq[i][j]; // compute I,J contribution to long-range tail correction // compute I,J contribution to long-range tail correction // count total # of atoms of type I and J via Allreduce // count total # of atoms of type I and J via Allreduce Loading unittest/force-styles/tests/mol-pair-lj_cut_coul_wolf.yaml +63 −63 Original line number Original line Diff line number Diff line --- --- lammps_version: 21 Jul 2020 lammps_version: 21 Jul 2020 date_generated: Fri Jul 31 00:59:52 202 date_generated: Sat Aug 1 14:17:47 202 epsilon: 5e-14 epsilon: 5e-14 prerequisites: ! | prerequisites: ! | atom full atom full Loading @@ -19,72 +19,72 @@ pair_coeff: ! | 5 5 0.015 3.1 5 5 0.015 3.1 extract: ! "" extract: ! "" natoms: 29 natoms: 29 init_vdwl: 629.36865725361 init_vdwl: 749.23722617441 init_coul: -115.714526063965 init_coul: -115.714526063965 init_stress: ! |2- init_stress: ! |2- 1.6695987366311692e+03 1.7975928162527011e+03 4.0176645288158966e+03 -1.0473357189013539e+03 -2.3819005992523887e+02 5.9177559070917425e+02 2.1559691230537778e+03 2.1546429802806128e+03 4.6244181596469462e+03 -7.5447399644881307e+02 1.8504482547246504e+01 6.7695730365957650e+02 init_forces: ! |2 init_forces: ! |2 1 -2.0817700390113931e+01 2.6956544544962497e+02 3.3326062584602192e+02 1 -2.0808159366113301e+01 2.6957085627556881e+02 3.3326091186409838e+02 2 1.5814487410860104e+02 1.2722896810508247e+02 -1.8778431680920963e+02 2 1.5814552251663437e+02 1.2722638533470216e+02 -1.8778418186792376e+02 3 -1.3529128088632075e+02 -3.8713381688412704e+02 -1.4565592184828066e+02 3 -1.3528789397830889e+02 -3.8713169629058189e+02 -1.4565938158191668e+02 4 -7.8963292126856466e+00 2.1653618542399200e+00 -5.8931479089504633e+00 4 -7.8963291786874441e+00 2.1653618682046223e+00 -5.8931479296969549e+00 5 -3.0112755533992130e+00 -3.3436831952499619e+00 1.2053026076567244e+01 5 -3.0072184111780342e+00 -3.3464799315384419e+00 1.2050900215889801e+01 6 -8.3017301416402165e+02 9.6027541973234077e+02 1.1478195713832406e+03 6 -8.3016884156625963e+02 9.6028173293429586e+02 1.1478145222997418e+03 7 6.6095034183418235e+01 -3.4007603146031272e+02 -1.6961469472857148e+03 7 5.7955226384344677e+01 -3.3539342089035546e+02 -1.7138119612808478e+03 8 2.1408317268289986e+02 -1.5354256196632484e+01 7.3535640279458255e+02 8 1.4288599715633461e+02 -1.0506437305740384e+02 4.0261390470309573e+02 9 1.7227850722020848e+00 -5.6333693854625189e+00 1.3925148731732147e+00 9 8.0884180878372575e+01 7.9628273903445660e+01 3.5170902931849406e+02 10 5.3092810734537431e+02 -6.1000793508312768e+02 -1.8382653413904657e+02 10 5.3092815505649810e+02 -6.1000616661152947e+02 -1.8382754791839582e+02 11 -3.2880887161547041e+00 -4.8092724215935521e+00 -1.0279251828671256e+01 11 -3.2875402100513678e+00 -4.8096402553620416e+00 -1.0279557931310421e+01 12 2.0557922247570694e+01 9.9200352895891868e+00 -6.3541608385134332e+00 12 2.0556137810359335e+01 9.9272737143900578e+00 -6.3580767270175160e+00 13 7.9872981950361313e+00 -3.1630985533675906e+00 -3.5216704224472234e-01 13 7.9845501688259626e+00 -3.1636483961622188e+00 -3.5177660453980525e-01 14 -4.5114313495946083e+00 1.1150897860343352e+00 -8.8737906406240263e+00 14 -4.5111994339547987e+00 1.1147207059824420e+00 -8.8738880008011343e+00 15 9.9588501528600062e-02 8.3370770622891364e+00 1.9558852451918303e+00 15 9.9620102747657605e-02 8.3369989895995555e+00 1.9558445969812261e+00 16 4.6230127597546812e+02 -3.3103273383322647e+02 -1.1873064149964223e+03 16 4.6247936308866321e+02 -3.3126238919181316e+02 -1.1872242369266742e+03 17 -4.5578879453096147e+02 3.2158418703544129e+02 1.1988228841464206e+03 17 -4.5578949996988541e+02 3.2158614938384039e+02 1.1988210714836878e+03 18 5.6137792863640490e-01 5.5029904132278675e+00 -8.5003151937195938e+00 18 5.4743055161645371e-01 5.4780591815082325e+00 -8.4728359012845793e+00 19 1.9226552572130609e+00 -1.0877150613486763e+00 5.9231400263013398e+00 19 1.9226609847346732e+00 -1.0877243406719046e+00 5.9231308015420181e+00 20 -2.9957741072826671e+00 -4.2804461141087922e+00 4.4743139312736009e+00 20 -2.9958830141876396e+00 -4.2805617795160336e+00 4.4743793370157681e+00 21 1.9050086557531576e+00 4.8489552776499165e+00 -9.3686636952641500e+00 21 -6.9654915138781291e+01 -7.6773981505897808e+01 2.1651976711566067e+02 22 1.7859856999753658e+00 -7.3503885899096910e-01 6.1920358777292508e+00 22 -1.0630307579443770e+02 -2.6929399973923410e+01 -1.6338765604483254e+02 23 -4.1663992035281971e+00 -3.6138067177181927e+00 3.7413211738542427e+00 23 1.7547924478995122e+02 1.0420741190881466e+02 -5.2564350006330692e+01 24 -1.6622292394827660e+00 1.0015227361891315e+01 -5.4120521101656385e+00 24 3.4938531057260420e+01 -2.0179167399146553e+02 1.0678921149588115e+02 25 3.1370680638722406e+00 -3.3070426416744771e+00 3.5918842423974899e+00 25 -1.4537841557799754e+02 2.0599963742107246e+01 -1.2126454014021749e+02 26 -2.0448034849284324e+00 -6.9495311920478002e+00 1.1819078797182523e+00 26 1.0986723868307301e+02 1.8094873853659178e+02 1.3832474525814424e+01 27 1.7812118073358337e+02 -6.6578714805268476e+01 1.1797136987240347e+02 27 4.9510154330081832e+01 -2.1610575460234838e+02 8.6754629656822544e+01 28 -1.7591378266570788e+02 7.2834350327804387e+01 -1.1830264456265071e+02 28 -1.7591378266570788e+02 7.2834350327804387e+01 -1.1830264456265071e+02 29 -1.7924311469508445e+00 -6.2866152909582418e+00 3.1944553060242253e-01 29 1.2681874074605287e+02 1.4324063401171372e+02 3.1536006009714757e+01 run_vdwl: 116.866668539627 run_vdwl: 147.008057550173 run_coul: -113.840107886168 run_coul: -109.411993197965 run_stress: ! |2- run_stress: ! |2- 4.6770607585426501e+02 5.1849303661935448e+02 3.3378381746680719e+02 -3.2954108141174697e+02 -8.0389838612011189e+01 1.1617473703201063e+02 6.0820784761336290e+02 6.2909367646211854e+02 4.5592747121783481e+02 -3.0875651605601536e+02 -2.9254604713703628e+01 1.3119770190009501e+02 run_forces: ! |2 run_forces: ! |2 1 1.4891780114750189e+01 7.9002464533132994e+01 6.1063261283244941e+01 1 1.5134473196301899e+01 7.9297372642048387e+01 6.1698261607518290e+01 2 1.9507900143696816e+01 1.2300967352973139e+01 -2.5171939231114585e+01 2 1.9492354063491280e+01 1.2180225814150159e+01 -2.5467933293207761e+01 3 -2.3666237399466380e+02 9.5115604961623504e+01 7.8726407225697429e+01 3 -2.4608897019259976e+02 1.0335292874082795e+02 8.5076026454062657e+01 4 -8.8429461376930210e+00 3.3592877745485512e+00 -6.4977347550440561e+00 4 -8.8270147103313903e+00 3.3293331495059153e+00 -6.5208672113494437e+00 5 -2.3091473676817307e+00 -1.7854561925906789e+00 1.0504623121734376e+01 5 -2.3322399271900935e+00 -1.8342317405423807e+00 1.0393568418565797e+01 6 1.1719056988313528e+02 -1.0284481153275856e+02 -1.3358508871107875e+02 6 1.1541029951927480e+02 -9.9127817108479533e+01 -1.4177223658797249e+02 7 6.1191379957961987e+00 -1.1872451334145948e+01 -3.7299291278800339e+01 7 4.1974984913950211e+00 -1.0742403001406398e+01 -4.1304879171141707e+01 8 -2.8910576364464240e+00 3.2455992963896286e+01 1.0183701531557269e+02 8 -2.0077234922620988e+01 2.2552628467874136e+01 5.6805753445670071e+01 9 1.5061667490967385e+00 -6.5504752410196332e+00 7.3191790003297530e-01 9 1.3672702035007825e+01 6.2632192141841729e+00 5.3086668384005144e+01 10 4.6802232787012045e+01 -5.9874562403262047e+01 -7.2453362102489507e+01 10 6.4044904397682686e+01 -7.5494440461564480e+01 -7.5591655488264394e+01 11 -7.2980528793374857e+00 -6.8799907829619045e+00 -1.7159640125655645e+01 11 -7.3602640356129116e+00 -6.8054301152790835e+00 -1.7159096070543988e+01 12 1.6895930401555336e+01 1.1263481815724539e+01 -6.3026579355277139e+00 12 1.7518728594475672e+01 1.1390704850320676e+01 -6.5432336920221772e+00 13 7.3406342246686505e+00 -2.6335660407380619e+00 -4.2453658069647099e-01 13 7.2750827371955040e+00 -2.6817325502156359e+00 -4.3336915876618881e-01 14 -4.2063009360880059e+00 9.3662166635463528e-01 -7.2890217030559690e+00 14 -4.2823797713588414e+00 9.0575393460082532e-01 -7.1761777836347234e+00 15 -1.2539413506969152e-01 7.9168776786003869e+00 1.9666395499586597e+00 15 -2.8162107618009602e-01 7.8029127584300211e+00 1.9463937752641929e+00 16 5.1497932292446542e+01 -6.6668054992825333e+01 1.2587465262014849e+01 16 5.2669770930132493e+01 -6.8368608525725733e+01 1.3871323292392928e+01 17 -1.7750565923308610e+01 1.6295185320265812e+01 3.6255100431697251e+01 17 -1.8329249948630331e+01 1.7480034937441982e+01 3.6736045842799314e+01 18 -4.9883892486048920e-01 5.4903751780699617e+00 -7.0107033552622955e+00 18 -4.8101494694124480e-01 5.6390132977311653e+00 -7.0115344414881982e+00 19 2.3666831562814195e+00 -1.2457412053000263e+00 5.6931537882672822e+00 19 2.3578280811370878e+00 -1.3232246833708847e+00 5.7361157467409898e+00 20 -2.7950916704092852e+00 -4.1929737143967172e+00 3.7470502687114173e+00 20 -2.8026057371621729e+00 -4.2259515213575769e+00 3.7472565742152164e+00 21 1.7070679678053196e+00 4.8902758118639884e+00 -8.8742936090999081e+00 21 -9.8227230053510546e+00 -8.7706613544879826e+00 3.5182635435421481e+01 22 2.1501507585572819e+00 -5.5812046181625929e-01 6.1269671947829245e+00 22 -1.8061047413316121e+01 -5.3220347857558936e+00 -2.6849518874783598e+01 23 -4.4763141865026164e+00 -3.7076178141503218e+00 3.4994439577078849e+00 23 2.7161081898168934e+01 1.4826998706582364e+01 -7.4311157820847571e+00 24 -1.7560260643664862e+00 1.0563843702867990e+01 -5.4951101030138974e+00 24 1.1514028919324179e+01 -3.1384309863154904e+01 2.0791377972802547e+01 25 3.4638535756340025e+00 -3.3431998705240868e+00 3.8419357025517500e+00 25 -2.9773914267061652e+01 3.0778124815551657e+00 -2.4785719485435660e+01 26 -2.3321918635387173e+00 -7.3842004821610150e+00 1.0040273317378774e+00 26 1.7398255476045538e+01 2.8016686360772457e+01 3.0305971280808950e+00 27 2.5306066934944809e+01 -2.8194947688315963e-01 1.4475704150341151e+01 27 1.9298046896192673e+00 -3.3193481194535309e+01 9.6773399225664285e+00 28 -2.2602088667711772e+01 7.3528088236352263e+00 -1.4497599132584957e+01 28 -2.4055556840788153e+01 8.9967283754341736e+00 -1.5744716788519868e+01 29 -2.1997165977025088e+00 -7.1206160380232193e+00 2.6613937064082216e-04 29 2.2799023765892649e+01 2.4161973174416243e+01 6.0126898291090143e+00 ... ... Loading
src/pair_lj_cut_coul_wolf.cpp +1 −0 Original line number Original line Diff line number Diff line Loading @@ -306,6 +306,7 @@ double PairLJCutCoulWolf::init_one(int i, int j) lj3[j][i] = lj3[i][j]; lj3[j][i] = lj3[i][j]; lj4[j][i] = lj4[i][j]; lj4[j][i] = lj4[i][j]; offset[j][i] = offset[i][j]; offset[j][i] = offset[i][j]; cut_ljsq[j][i] = cut_ljsq[i][j]; // compute I,J contribution to long-range tail correction // compute I,J contribution to long-range tail correction // count total # of atoms of type I and J via Allreduce // count total # of atoms of type I and J via Allreduce Loading
unittest/force-styles/tests/mol-pair-lj_cut_coul_wolf.yaml +63 −63 Original line number Original line Diff line number Diff line --- --- lammps_version: 21 Jul 2020 lammps_version: 21 Jul 2020 date_generated: Fri Jul 31 00:59:52 202 date_generated: Sat Aug 1 14:17:47 202 epsilon: 5e-14 epsilon: 5e-14 prerequisites: ! | prerequisites: ! | atom full atom full Loading @@ -19,72 +19,72 @@ pair_coeff: ! | 5 5 0.015 3.1 5 5 0.015 3.1 extract: ! "" extract: ! "" natoms: 29 natoms: 29 init_vdwl: 629.36865725361 init_vdwl: 749.23722617441 init_coul: -115.714526063965 init_coul: -115.714526063965 init_stress: ! |2- init_stress: ! |2- 1.6695987366311692e+03 1.7975928162527011e+03 4.0176645288158966e+03 -1.0473357189013539e+03 -2.3819005992523887e+02 5.9177559070917425e+02 2.1559691230537778e+03 2.1546429802806128e+03 4.6244181596469462e+03 -7.5447399644881307e+02 1.8504482547246504e+01 6.7695730365957650e+02 init_forces: ! |2 init_forces: ! |2 1 -2.0817700390113931e+01 2.6956544544962497e+02 3.3326062584602192e+02 1 -2.0808159366113301e+01 2.6957085627556881e+02 3.3326091186409838e+02 2 1.5814487410860104e+02 1.2722896810508247e+02 -1.8778431680920963e+02 2 1.5814552251663437e+02 1.2722638533470216e+02 -1.8778418186792376e+02 3 -1.3529128088632075e+02 -3.8713381688412704e+02 -1.4565592184828066e+02 3 -1.3528789397830889e+02 -3.8713169629058189e+02 -1.4565938158191668e+02 4 -7.8963292126856466e+00 2.1653618542399200e+00 -5.8931479089504633e+00 4 -7.8963291786874441e+00 2.1653618682046223e+00 -5.8931479296969549e+00 5 -3.0112755533992130e+00 -3.3436831952499619e+00 1.2053026076567244e+01 5 -3.0072184111780342e+00 -3.3464799315384419e+00 1.2050900215889801e+01 6 -8.3017301416402165e+02 9.6027541973234077e+02 1.1478195713832406e+03 6 -8.3016884156625963e+02 9.6028173293429586e+02 1.1478145222997418e+03 7 6.6095034183418235e+01 -3.4007603146031272e+02 -1.6961469472857148e+03 7 5.7955226384344677e+01 -3.3539342089035546e+02 -1.7138119612808478e+03 8 2.1408317268289986e+02 -1.5354256196632484e+01 7.3535640279458255e+02 8 1.4288599715633461e+02 -1.0506437305740384e+02 4.0261390470309573e+02 9 1.7227850722020848e+00 -5.6333693854625189e+00 1.3925148731732147e+00 9 8.0884180878372575e+01 7.9628273903445660e+01 3.5170902931849406e+02 10 5.3092810734537431e+02 -6.1000793508312768e+02 -1.8382653413904657e+02 10 5.3092815505649810e+02 -6.1000616661152947e+02 -1.8382754791839582e+02 11 -3.2880887161547041e+00 -4.8092724215935521e+00 -1.0279251828671256e+01 11 -3.2875402100513678e+00 -4.8096402553620416e+00 -1.0279557931310421e+01 12 2.0557922247570694e+01 9.9200352895891868e+00 -6.3541608385134332e+00 12 2.0556137810359335e+01 9.9272737143900578e+00 -6.3580767270175160e+00 13 7.9872981950361313e+00 -3.1630985533675906e+00 -3.5216704224472234e-01 13 7.9845501688259626e+00 -3.1636483961622188e+00 -3.5177660453980525e-01 14 -4.5114313495946083e+00 1.1150897860343352e+00 -8.8737906406240263e+00 14 -4.5111994339547987e+00 1.1147207059824420e+00 -8.8738880008011343e+00 15 9.9588501528600062e-02 8.3370770622891364e+00 1.9558852451918303e+00 15 9.9620102747657605e-02 8.3369989895995555e+00 1.9558445969812261e+00 16 4.6230127597546812e+02 -3.3103273383322647e+02 -1.1873064149964223e+03 16 4.6247936308866321e+02 -3.3126238919181316e+02 -1.1872242369266742e+03 17 -4.5578879453096147e+02 3.2158418703544129e+02 1.1988228841464206e+03 17 -4.5578949996988541e+02 3.2158614938384039e+02 1.1988210714836878e+03 18 5.6137792863640490e-01 5.5029904132278675e+00 -8.5003151937195938e+00 18 5.4743055161645371e-01 5.4780591815082325e+00 -8.4728359012845793e+00 19 1.9226552572130609e+00 -1.0877150613486763e+00 5.9231400263013398e+00 19 1.9226609847346732e+00 -1.0877243406719046e+00 5.9231308015420181e+00 20 -2.9957741072826671e+00 -4.2804461141087922e+00 4.4743139312736009e+00 20 -2.9958830141876396e+00 -4.2805617795160336e+00 4.4743793370157681e+00 21 1.9050086557531576e+00 4.8489552776499165e+00 -9.3686636952641500e+00 21 -6.9654915138781291e+01 -7.6773981505897808e+01 2.1651976711566067e+02 22 1.7859856999753658e+00 -7.3503885899096910e-01 6.1920358777292508e+00 22 -1.0630307579443770e+02 -2.6929399973923410e+01 -1.6338765604483254e+02 23 -4.1663992035281971e+00 -3.6138067177181927e+00 3.7413211738542427e+00 23 1.7547924478995122e+02 1.0420741190881466e+02 -5.2564350006330692e+01 24 -1.6622292394827660e+00 1.0015227361891315e+01 -5.4120521101656385e+00 24 3.4938531057260420e+01 -2.0179167399146553e+02 1.0678921149588115e+02 25 3.1370680638722406e+00 -3.3070426416744771e+00 3.5918842423974899e+00 25 -1.4537841557799754e+02 2.0599963742107246e+01 -1.2126454014021749e+02 26 -2.0448034849284324e+00 -6.9495311920478002e+00 1.1819078797182523e+00 26 1.0986723868307301e+02 1.8094873853659178e+02 1.3832474525814424e+01 27 1.7812118073358337e+02 -6.6578714805268476e+01 1.1797136987240347e+02 27 4.9510154330081832e+01 -2.1610575460234838e+02 8.6754629656822544e+01 28 -1.7591378266570788e+02 7.2834350327804387e+01 -1.1830264456265071e+02 28 -1.7591378266570788e+02 7.2834350327804387e+01 -1.1830264456265071e+02 29 -1.7924311469508445e+00 -6.2866152909582418e+00 3.1944553060242253e-01 29 1.2681874074605287e+02 1.4324063401171372e+02 3.1536006009714757e+01 run_vdwl: 116.866668539627 run_vdwl: 147.008057550173 run_coul: -113.840107886168 run_coul: -109.411993197965 run_stress: ! 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