Loading unittest/force-styles/tests/mol-pair-born_coul_long.yaml 0 → 100644 +104 −0 Original line number Original line Diff line number Diff line --- lammps_version: 21 Jul 2020 date_generated: Sat Aug 1 08:16:19 202 epsilon: 7.5e-14 prerequisites: ! | atom full pair born/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: born/coul/long 8.0 pair_coeff: ! | 1 1 2.51937098847838 0.148356076521964 1.82166848001002 29.0375806150613 141.547923828784 1 2 2.87560097202631 0.103769845319212 1.18949647259382 1.7106306969663 4.09225030876458 1 3 2.73333746288062 0.169158133709025 2.06291417638668 63.7180294456725 403.51858739517 1 4 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726 1 5 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726 2 2 1.0594557710255 0.281261664467988 0.314884389172266 0.271080184997071 0.177172207445923 2 3 2.12127488295383 0.124576922646243 1.46526793359105 5.10367785279284 17.5662073921955 2 4 0.523836115049206 0.140093804714855 0.262040872137659 0.00432916334694855 0.000703093129207124 2 5 2.36887234111228 0.121604450909563 1.39946581861656 3.82529730669145 12.548008396489 3 3 2.81831917530019 0.189944649028137 2.31041576143228 127.684271782117 1019.38354056979 3 4 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904 3 5 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904 4 4 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722 4 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722 5 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722 extract: ! | cut_coul 0 natoms: 29 init_vdwl: 225.01325775005 init_coul: 225.821815126925 init_stress: ! |2- 4.6612525076705970e+02 4.5192049348160413e+02 7.9054312633573579e+02 -1.0129685292097305e+02 3.7655412818406774e+01 1.0478181291601616e+02 init_forces: ! |2 1 -4.2744108696657284e+00 6.5642054220174600e+01 8.4068009807453279e+01 2 4.0209522738991524e+01 3.0391856867047554e+01 -4.8931501726018531e+01 3 -3.3540726727201140e+01 -9.0449991379969646e+01 -3.5301558961902948e+01 4 -5.4885785516674979e+00 1.4626410325625918e+00 -4.0890601577514216e+00 5 -2.2350694244866340e+00 -2.1239955108357229e+00 7.8825539289387105e+00 6 -1.3482330132644344e+02 1.4551263245490924e+02 1.3402989973949579e+02 7 3.2821840108461391e+00 -4.2934247997881961e+01 -2.4388195408927425e+02 8 7.8570446396925950e+00 -8.2133354808482881e+00 6.5769503711676535e+01 9 1.9839975225527176e+01 1.3822693055199764e+01 8.2044384466659267e+01 10 9.3004047787970450e+01 -1.1568985557673800e+02 -3.3734439422949272e+01 11 -2.4562223670903149e+00 -2.9027350576449842e+00 -6.9791139670583542e+00 12 1.4141624811437495e+01 5.2480395572860976e+00 -3.4118151593075097e+00 13 5.5944695575403918e+00 -2.2564544265065911e+00 -2.8118827955857439e-01 14 -3.3931143022076142e+00 8.3034748750308529e-01 -6.1327528170362529e+00 15 2.1513231264984170e-01 5.7084754154484214e+00 1.0852103600963141e+00 16 7.5247045252500030e+01 -5.8376865855933296e+01 -1.7489363552152381e+02 17 -7.2022974087191926e+01 5.4112668733461028e+01 1.8109983873628573e+02 18 3.5544895988910530e-01 4.7679027784675689e+00 -7.8535469573407681e+00 19 1.9896275190907127e+00 -7.2221980303425570e-01 5.5228414587297143e+00 20 -2.9131810081491945e+00 -3.9874699319589832e+00 4.1258384099958381e+00 21 -1.6536109476873264e+01 -1.7262815582954772e+01 5.2560362014878798e+01 22 -2.7766837293068246e+01 -7.7369146407508609e+00 -4.0489966668197241e+01 23 4.3884324282162424e+01 2.5418121543685544e+01 -1.1563355106794365e+01 24 9.7879250792814165e+00 -4.7514640949588845e+01 2.6203562251670416e+01 25 -3.8118664793017828e+01 3.6915814138403089e+00 -3.1203282882257977e+01 26 2.7765720379168265e+01 4.3564020156664597e+01 4.3785200934507502e+00 27 9.7332846217867477e+00 -5.1358714846286986e+01 1.9618771137954440e+01 28 -4.2804238729856415e+01 1.6023907654535410e+01 -2.8346190173060055e+01 29 3.3466051778384887e+01 3.5333314670147345e+01 8.7040657727458015e+00 run_vdwl: 158.335900653961 run_coul: 227.519481819007 run_stress: ! |2- 3.6506602865392705e+02 3.5585428642457043e+02 5.1680848895408769e+02 -9.2985899169663199e+01 3.2903363837288396e+01 7.6473482635305103e+01 run_forces: ! |2 1 3.4740172617853893e+00 5.4427033324580684e+01 5.7644048187576466e+01 2 2.4668392407879004e+01 1.7380373624357460e+01 -3.0485716215327244e+01 3 -3.0671694156204694e+01 -6.2331978604378747e+01 -2.4103728438777690e+01 4 -5.2737304109033136e+00 1.5284950793734031e+00 -3.9921020549772610e+00 5 -2.0255504833066849e+00 -1.7100714676635147e+00 7.2330108241256656e+00 6 -9.7881003717091190e+01 9.9614229288208861e+01 5.2490654156474861e+01 7 4.2990290258145141e+00 -2.6421621905184072e+01 -1.3451140515447671e+02 8 4.2808123463930654e+00 -1.4375940794230757e+00 5.7456664036334345e+01 9 1.3778430151101199e+01 6.0184722609919223e+00 5.3704099643714095e+01 10 6.9397552620698804e+01 -8.8421946595841248e+01 -2.9728905442422285e+01 11 -2.6530111571763122e+00 -2.6254018596334130e+00 -6.9016422340163635e+00 12 1.3488997362465982e+01 5.3096601150880707e+00 -3.9760994457769940e+00 13 5.2476610279725389e+00 -2.0217249662705470e+00 -2.9021868581776433e-01 14 -3.1782536776436952e+00 6.9912063047816420e-01 -5.2298939707220180e+00 15 5.1522494027486154e-02 5.5229847790669204e+00 1.1243205183142551e+00 16 4.7485119758688008e+01 -4.0801416705855239e+01 -9.5835977743002033e+01 17 -4.3156226701582234e+01 3.5026671569042200e+01 1.0362037405198822e+02 18 -2.8012973552465575e-01 4.4055401288274672e+00 -7.2872695683329436e+00 19 2.4157003450197561e+00 -4.9848024029387494e-01 5.6276528831835133e+00 20 -2.8096326399244522e+00 -3.8549902379653362e+00 3.5986613451324025e+00 21 -1.1657122861906318e+01 -1.0584977359194866e+01 3.5967701923811155e+01 22 -1.9631679798958608e+01 -5.8903274066726246e+00 -2.7738959603696525e+01 23 3.0820800484847599e+01 1.6933493022289102e+01 -7.6539257504549800e+00 24 9.5662786353806979e+00 -3.4566215520575597e+01 2.0565436064892801e+01 25 -3.0571269131120637e+01 2.3365486848985686e+00 -2.5139474053763223e+01 26 2.0369323073869168e+01 3.1959183261836142e+01 3.8804210831701780e+00 27 6.2843919087371987e+00 -3.5026306923410530e+01 1.2415954478371203e+01 28 -2.9249610449368891e+01 1.0572621478768298e+01 -1.8990193349027770e+01 29 2.3410886016031238e+01 2.4458626624555396e+01 6.5365125135026672e+00 ... unittest/force-styles/tests/mol-pair-born_coul_long_cs.yaml 0 → 100644 +104 −0 Original line number Original line Diff line number Diff line --- lammps_version: 21 Jul 2020 date_generated: Sat Aug 1 08:49:21 202 epsilon: 7.5e-14 prerequisites: ! | atom full pair born/coul/long/cs 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: born/coul/long/cs 8.0 pair_coeff: ! "1 1 2.51937098847838 0.148356076521964 1.82166848001002 29.0375806150613 141.547923828784 \n1 2 2.87560097202631 0.103769845319212 1.18949647259382 1.7106306969663 4.09225030876458 \n1 3 2.73333746288062 0.169158133709025 2.06291417638668 63.7180294456725 403.51858739517 \n1 4 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726 \n1 5 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726 \n2 2 1.0594557710255 0.281261664467988 0.314884389172266 0.271080184997071 0.177172207445923 \n2 3 2.12127488295383 0.124576922646243 1.46526793359105 5.10367785279284 17.5662073921955 \n2 4 0.523836115049206 0.140093804714855 0.262040872137659 0.00432916334694855 0.000703093129207124 \n2 5 2.36887234111228 0.121604450909563 1.39946581861656 3.82529730669145 12.548008396489 \n3 3 2.81831917530019 0.189944649028137 2.31041576143228 127.684271782117 1019.38354056979 \n3 4 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904 \n3 5 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904 \n4 4 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722 \n4 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722 \n5 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722 \n" extract: ! | cut_coul 0 natoms: 29 init_vdwl: 225.01325774996 init_coul: 225.8219568135 init_stress: ! |2- 4.6612532882394908e+02 4.5192052917396808e+02 7.9054319074939190e+02 -1.0129681492289940e+02 3.7655430569637737e+01 1.0478181489333996e+02 init_forces: ! |2 1 -4.2744153188017648e+00 6.5642051070677638e+01 8.4068014756240260e+01 2 4.0209526531269645e+01 3.0391857354445044e+01 -4.8931506554487427e+01 3 -3.3540726632338320e+01 -9.0449991544925822e+01 -3.5301559135950264e+01 4 -5.4885787408098068e+00 1.4626413927392341e+00 -4.0890600610125682e+00 5 -2.2350695966401424e+00 -2.1239951778027737e+00 7.8825540186853154e+00 6 -1.3482330207865732e+02 1.4551263298471855e+02 1.3402990489578767e+02 7 3.2821849979891766e+00 -4.2934248423484533e+01 -2.4388195758491983e+02 8 7.8570413503775143e+00 -8.2133369078742398e+00 6.5769496000904411e+01 9 1.9839978057810491e+01 1.3822692554818181e+01 8.2044394226875383e+01 10 9.3004047979616047e+01 -1.1568985531607184e+02 -3.3734439871611798e+01 11 -2.4562222512540060e+00 -2.9027345404432436e+00 -6.9791136138665326e+00 12 1.4141625724043811e+01 5.2480396303432322e+00 -3.4118158253139437e+00 13 5.5944699278534591e+00 -2.2564552022446098e+00 -2.8118792059651726e-01 14 -3.3931141755344263e+00 8.3034702596014509e-01 -6.1327533932015559e+00 15 2.1513296036434645e-01 5.7084757006500695e+00 1.0852106975097289e+00 16 7.5247046243848146e+01 -5.8376865988123932e+01 -1.7489363906279294e+02 17 -7.2022976611103033e+01 5.4112672869477464e+01 1.8109983931571733e+02 18 3.5544746754291545e-01 4.7678958829916631e+00 -7.8535240508460191e+00 19 1.9896173789519522e+00 -7.2222581268550656e-01 5.5228276908304466e+00 20 -2.9131690254207827e+00 -3.9874571032635773e+00 4.1258289046695102e+00 21 -1.6536116750764815e+01 -1.7262823401446724e+01 5.2560386566105045e+01 22 -2.7766846901367295e+01 -7.7369168761756697e+00 -4.0489984380339102e+01 23 4.3884341189773366e+01 2.5418131724326450e+01 -1.1563361971716731e+01 24 9.7879299356896023e+00 -4.7514662747761378e+01 2.6203574081609510e+01 25 -3.8118679084288594e+01 3.6915851014275303e+00 -3.1203295256578755e+01 26 2.7765730082012016e+01 4.3564038523771224e+01 4.3785206667293091e+00 27 9.7332883747350500e+00 -5.1358738729048369e+01 1.9618779775225427e+01 28 -4.2804254672220495e+01 1.6023915870224371e+01 -2.8346201341747282e+01 29 3.3466063637323181e+01 3.5333330084781451e+01 8.7040684280919933e+00 run_vdwl: 158.335895231339 run_coul: 227.519590946073 run_stress: ! |2- 3.6506607872257132e+02 3.5585430695764273e+02 5.1680852475657628e+02 -9.2985872714206963e+01 3.2903372377353364e+01 7.6473485678822016e+01 run_forces: ! |2 1 3.4740152238342286e+00 5.4427032771462358e+01 5.7644050607261228e+01 2 2.4668393756802750e+01 1.7380371975594773e+01 -3.0485718210267223e+01 3 -3.0671694157343136e+01 -6.2331978911443215e+01 -2.4103728734957379e+01 4 -5.2737305972572290e+00 1.5284954213200210e+00 -3.9921019590551707e+00 5 -2.0255506489873780e+00 -1.7100711516331435e+00 7.2330108890907381e+00 6 -9.7881004390331213e+01 9.9614229340002908e+01 5.2490655374387138e+01 7 4.2990300026077959e+00 -2.6421621698995040e+01 -1.3451140443000605e+02 8 4.2808105473872988e+00 -1.4375943632156429e+00 5.7456661936974498e+01 9 1.3778431584771887e+01 6.0184702204278206e+00 5.3704103191084705e+01 10 6.9397552877966916e+01 -8.8421946235350703e+01 -2.9728905734571811e+01 11 -2.6530109984444792e+00 -2.6254014415901397e+00 -6.9016419112800671e+00 12 1.3488998124085498e+01 5.3096602787229177e+00 -3.9761002122411222e+00 13 5.2476613430945909e+00 -2.0217257375416988e+00 -2.9021832816849991e-01 14 -3.1782535244317880e+00 6.9912015288061879e-01 -5.2298944524058166e+00 15 5.1523123182285455e-02 5.5229850372892155e+00 1.1243208455267113e+00 16 4.7485119907805533e+01 -4.0801416340568281e+01 -9.5835978447194648e+01 17 -4.3156228306657582e+01 3.5026675166134119e+01 1.0362037180251906e+02 18 -2.8012897800988362e-01 4.4055353783012867e+00 -7.2872468427566126e+00 19 2.4156889918730302e+00 -4.9848725828795004e-01 5.6276381133609652e+00 20 -2.8096216871892175e+00 -3.8549785221452875e+00 3.5986530414095288e+00 21 -1.1657126871430725e+01 -1.0584981033486608e+01 3.5967715673523500e+01 22 -1.9631684014878374e+01 -5.8903283927395194e+00 -2.7738969060187113e+01 23 3.0820808736751285e+01 1.6933497811435625e+01 -7.6539300667680816e+00 24 9.5662821314537769e+00 -3.4566227662991835e+01 2.0565442898031403e+01 25 -3.0571276607412333e+01 2.3365514090736861e+00 -2.5139480816317924e+01 26 2.0369327324561425e+01 3.1959192933600814e+01 3.8804210385862645e+00 27 6.2843935073457615e+00 -3.5026320345857478e+01 1.2415958757322723e+01 28 -2.9249617779142788e+01 1.0572626231160866e+01 -1.8990198625607217e+01 29 2.3410891377992012e+01 2.4458634968439497e+01 6.5365136627063301e+00 ... unittest/force-styles/tests/mol-pair-born_coul_msm.yaml 0 → 100644 +104 −0 Original line number Original line Diff line number Diff line --- lammps_version: 21 Jul 2020 date_generated: Sat Aug 1 08:17:29 202 epsilon: 5e-14 prerequisites: ! | atom full pair born/coul/msm pre_commands: ! "" post_commands: ! | pair_modify table 0 kspace_style msm 1.0e-4 kspace_modify compute no kspace_modify cutoff/adjust no kspace_modify pressure/scalar no # required for USER-OMP with msm input_file: in.fourmol pair_style: born/coul/msm 12.0 pair_coeff: ! | 1 1 2.51937098847838 0.148356076521964 1.82166848001002 29.0375806150613 141.547923828784 1 2 2.87560097202631 0.103769845319212 1.18949647259382 1.7106306969663 4.09225030876458 1 3 2.73333746288062 0.169158133709025 2.06291417638668 63.7180294456725 403.51858739517 1 4 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726 1 5 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726 2 2 1.0594557710255 0.281261664467988 0.314884389172266 0.271080184997071 0.177172207445923 2 3 2.12127488295383 0.124576922646243 1.46526793359105 5.10367785279284 17.5662073921955 2 4 0.523836115049206 0.140093804714855 0.262040872137659 0.00432916334694855 0.000703093129207124 2 5 2.36887234111228 0.121604450909563 1.39946581861656 3.82529730669145 12.548008396489 3 3 2.81831917530019 0.189944649028137 2.31041576143228 127.684271782117 1019.38354056979 3 4 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904 3 5 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904 4 4 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722 4 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722 5 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722 extract: ! | cut_coul 0 natoms: 29 init_vdwl: 225.009623463391 init_coul: 114.131380823567 init_stress: ! |2- 4.6462918813446385e+02 4.4899642853749270e+02 7.8631555812755107e+02 -1.0022375678502866e+02 3.8087783960336296e+01 1.0611933533009946e+02 init_forces: ! |2 1 -4.6723261224668660e+00 6.5701645962102603e+01 8.4412589327695187e+01 2 4.0395442422812486e+01 3.0141607924568596e+01 -4.9169071035813957e+01 3 -3.3567064784907856e+01 -9.0458717556272944e+01 -3.5275914745939566e+01 4 -5.3726052314941528e+00 1.4856907007116891e+00 -4.1900444408514659e+00 5 -2.1184692270616057e+00 -2.0517294329937981e+00 7.8248404545307251e+00 6 -1.3434686887227471e+02 1.4589993143586958e+02 1.3317608911480906e+02 7 2.9902207817226154e+00 -4.3285726954722698e+01 -2.4334239817321239e+02 8 7.6989933369348558e+00 -8.7777446495507263e+00 6.6292540139546105e+01 9 2.0040115867204552e+01 1.4119828793975080e+01 8.2000389230951342e+01 10 9.2973009747760003e+01 -1.1559552055771047e+02 -3.3780566435417931e+01 11 -2.5148533173464114e+00 -2.7774621859037905e+00 -7.0583062947297206e+00 12 1.4462787741182396e+01 4.8670746269266143e+00 -3.2507550523105726e+00 13 5.4977481909545070e+00 -2.1597762048992268e+00 -2.9867089215469472e-01 14 -3.5242869843273863e+00 9.5162834714696631e-01 -6.1560476392546875e+00 15 1.1914633616965276e-01 5.7895660512190057e+00 1.0301278141889270e+00 16 7.5124810371904985e+01 -5.8101592336106691e+01 -1.7456046391106855e+02 17 -7.2053759563535166e+01 5.3840306817213474e+01 1.8041339619504487e+02 18 7.8956558407798627e-01 6.1014275840242931e+00 -8.9970202163964288e+00 19 1.8456876917207437e+00 -1.3991078906125181e+00 6.2358620148659005e+00 20 -3.1293946770382166e+00 -4.5663074955207463e+00 4.7514600744934903e+00 21 -1.6406749515304256e+01 -1.6501420409899136e+01 5.1644386660251392e+01 22 -2.7850617363250315e+01 -7.9941476236414841e+00 -3.9964370968810492e+01 23 4.3750260684569071e+01 2.5045875846617850e+01 -1.1097655938205337e+01 24 9.6389348571380502e+00 -4.5960755334976632e+01 2.5705344553332495e+01 25 -3.7946729268568383e+01 3.0655306989902984e+00 -3.0929646313763389e+01 26 2.7688882325387258e+01 4.2709307251291918e+01 4.5814320636962496e+00 27 9.2127777588853803e+00 -4.9743145817451357e+01 1.8793705897680244e+01 28 -4.2446746701351501e+01 1.5146990306640154e+01 -2.7893182357714910e+01 29 3.3722087930502333e+01 3.4506742102964189e+01 9.1019508745580708e+00 run_vdwl: 158.517821228768 run_coul: 115.962240913696 run_stress: ! |2- 3.6387648397931588e+02 3.5301003752982047e+02 5.1307556406547917e+02 -9.1562321417279833e+01 3.3594654109187168e+01 7.7956883465375853e+01 run_forces: ! |2 1 3.1145970722922813e+00 5.4525990307381853e+01 5.7918976793358901e+01 2 2.4809254082586381e+01 1.7077500801694065e+01 -3.0676642389207348e+01 3 -3.0681041713774849e+01 -6.2343477316464032e+01 -2.4087070040233044e+01 4 -5.1593256652650918e+00 1.5471587511193317e+00 -4.1007486840186926e+00 5 -1.9072339462680974e+00 -1.6445169266698272e+00 7.1844780492534994e+00 6 -9.7227061060233538e+01 9.9934898952367107e+01 5.1846594365018234e+01 7 3.9872822224787048e+00 -2.6783719185441875e+01 -1.3414790026540734e+02 8 3.9254286479685390e+00 -1.8806812769936683e+00 5.7983856261910056e+01 9 1.4010216424977763e+01 6.2974294391086145e+00 5.3689010717585475e+01 10 6.9394114287350163e+01 -8.8353236590403000e+01 -2.9800578882665189e+01 11 -2.7156479275017289e+00 -2.4963131920388135e+00 -6.9853574089021198e+00 12 1.3808226882219833e+01 4.9563009446178379e+00 -3.8000668589540143e+00 13 5.1568629281476310e+00 -1.9299562668444334e+00 -3.1250556113418748e-01 14 -3.3113070014742112e+00 8.1572283230231080e-01 -5.2530150667850624e+00 15 -4.2234869535507903e-02 5.5876265612171423e+00 1.0603082430152573e+00 16 4.7392602397085675e+01 -4.0554132567343352e+01 -9.5667482600039818e+01 17 -4.3240644435896243e+01 3.4796459526178062e+01 1.0306838335312038e+02 18 1.7035976233006297e-01 5.8315308908160244e+00 -8.3008273079895538e+00 19 2.2737281999154466e+00 -1.2136493217418693e+00 6.2706215245225865e+00 20 -3.0498375670139026e+00 -4.4804073660705370e+00 4.1711099502749791e+00 21 -1.1564346721782504e+01 -9.8933258271453663e+00 3.5174887378978461e+01 22 -1.9796455445188602e+01 -6.1471247339727784e+00 -2.7299108457038624e+01 23 3.0799852418096041e+01 1.6634666356950142e+01 -7.2149017818155388e+00 24 9.3653371836176404e+00 -3.3214622489949974e+01 2.0067072450130503e+01 25 -3.0504095515309999e+01 1.7046500588910687e+00 -2.4914216393450818e+01 26 2.0444518202980291e+01 3.1326578284999453e+01 4.1342439375362732e+00 27 5.8450920562190083e+00 -3.3514776371852228e+01 1.1710721520060646e+01 28 -2.9102697260303724e+01 9.7310403863154153e+00 -1.8687137784921696e+01 29 2.3804456361282547e+01 2.3682385338973308e+01 6.9672949377977824e+00 ... unittest/force-styles/tests/mol-pair-buck.yaml +1 −2 Original line number Original line Diff line number Diff line Loading @@ -6,8 +6,7 @@ prerequisites: ! | atom full atom full pair buck pair buck pre_commands: ! "" pre_commands: ! "" post_commands: ! | post_commands: ! "" pair_modify mix arithmetic input_file: in.fourmol input_file: in.fourmol pair_style: buck 8.0 pair_style: buck 8.0 pair_coeff: ! | pair_coeff: ! | Loading unittest/force-styles/tests/mol-pair-buck_coul_cut.yaml +2 −3 Original line number Original line Diff line number Diff line --- --- lammps_version: 21 Jul 2020 lammps_version: 21 Jul 2020 date_generated: Sat Aug 1 06:53:21 202 date_generated: Sat Aug 1 08:31:23 202 epsilon: 5e-14 epsilon: 5e-14 prerequisites: ! | prerequisites: ! | atom full atom full pair buck/coul/cut pair buck/coul/cut pre_commands: ! "" pre_commands: ! "" post_commands: ! | post_commands: ! "" pair_modify mix arithmetic input_file: in.fourmol input_file: in.fourmol pair_style: buck/coul/cut 8.0 pair_style: buck/coul/cut 8.0 pair_coeff: ! | pair_coeff: ! | Loading Loading
unittest/force-styles/tests/mol-pair-born_coul_long.yaml 0 → 100644 +104 −0 Original line number Original line Diff line number Diff line --- lammps_version: 21 Jul 2020 date_generated: Sat Aug 1 08:16:19 202 epsilon: 7.5e-14 prerequisites: ! | atom full pair born/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: born/coul/long 8.0 pair_coeff: ! | 1 1 2.51937098847838 0.148356076521964 1.82166848001002 29.0375806150613 141.547923828784 1 2 2.87560097202631 0.103769845319212 1.18949647259382 1.7106306969663 4.09225030876458 1 3 2.73333746288062 0.169158133709025 2.06291417638668 63.7180294456725 403.51858739517 1 4 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726 1 5 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726 2 2 1.0594557710255 0.281261664467988 0.314884389172266 0.271080184997071 0.177172207445923 2 3 2.12127488295383 0.124576922646243 1.46526793359105 5.10367785279284 17.5662073921955 2 4 0.523836115049206 0.140093804714855 0.262040872137659 0.00432916334694855 0.000703093129207124 2 5 2.36887234111228 0.121604450909563 1.39946581861656 3.82529730669145 12.548008396489 3 3 2.81831917530019 0.189944649028137 2.31041576143228 127.684271782117 1019.38354056979 3 4 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904 3 5 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904 4 4 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722 4 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722 5 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722 extract: ! | cut_coul 0 natoms: 29 init_vdwl: 225.01325775005 init_coul: 225.821815126925 init_stress: ! |2- 4.6612525076705970e+02 4.5192049348160413e+02 7.9054312633573579e+02 -1.0129685292097305e+02 3.7655412818406774e+01 1.0478181291601616e+02 init_forces: ! |2 1 -4.2744108696657284e+00 6.5642054220174600e+01 8.4068009807453279e+01 2 4.0209522738991524e+01 3.0391856867047554e+01 -4.8931501726018531e+01 3 -3.3540726727201140e+01 -9.0449991379969646e+01 -3.5301558961902948e+01 4 -5.4885785516674979e+00 1.4626410325625918e+00 -4.0890601577514216e+00 5 -2.2350694244866340e+00 -2.1239955108357229e+00 7.8825539289387105e+00 6 -1.3482330132644344e+02 1.4551263245490924e+02 1.3402989973949579e+02 7 3.2821840108461391e+00 -4.2934247997881961e+01 -2.4388195408927425e+02 8 7.8570446396925950e+00 -8.2133354808482881e+00 6.5769503711676535e+01 9 1.9839975225527176e+01 1.3822693055199764e+01 8.2044384466659267e+01 10 9.3004047787970450e+01 -1.1568985557673800e+02 -3.3734439422949272e+01 11 -2.4562223670903149e+00 -2.9027350576449842e+00 -6.9791139670583542e+00 12 1.4141624811437495e+01 5.2480395572860976e+00 -3.4118151593075097e+00 13 5.5944695575403918e+00 -2.2564544265065911e+00 -2.8118827955857439e-01 14 -3.3931143022076142e+00 8.3034748750308529e-01 -6.1327528170362529e+00 15 2.1513231264984170e-01 5.7084754154484214e+00 1.0852103600963141e+00 16 7.5247045252500030e+01 -5.8376865855933296e+01 -1.7489363552152381e+02 17 -7.2022974087191926e+01 5.4112668733461028e+01 1.8109983873628573e+02 18 3.5544895988910530e-01 4.7679027784675689e+00 -7.8535469573407681e+00 19 1.9896275190907127e+00 -7.2221980303425570e-01 5.5228414587297143e+00 20 -2.9131810081491945e+00 -3.9874699319589832e+00 4.1258384099958381e+00 21 -1.6536109476873264e+01 -1.7262815582954772e+01 5.2560362014878798e+01 22 -2.7766837293068246e+01 -7.7369146407508609e+00 -4.0489966668197241e+01 23 4.3884324282162424e+01 2.5418121543685544e+01 -1.1563355106794365e+01 24 9.7879250792814165e+00 -4.7514640949588845e+01 2.6203562251670416e+01 25 -3.8118664793017828e+01 3.6915814138403089e+00 -3.1203282882257977e+01 26 2.7765720379168265e+01 4.3564020156664597e+01 4.3785200934507502e+00 27 9.7332846217867477e+00 -5.1358714846286986e+01 1.9618771137954440e+01 28 -4.2804238729856415e+01 1.6023907654535410e+01 -2.8346190173060055e+01 29 3.3466051778384887e+01 3.5333314670147345e+01 8.7040657727458015e+00 run_vdwl: 158.335900653961 run_coul: 227.519481819007 run_stress: ! |2- 3.6506602865392705e+02 3.5585428642457043e+02 5.1680848895408769e+02 -9.2985899169663199e+01 3.2903363837288396e+01 7.6473482635305103e+01 run_forces: ! |2 1 3.4740172617853893e+00 5.4427033324580684e+01 5.7644048187576466e+01 2 2.4668392407879004e+01 1.7380373624357460e+01 -3.0485716215327244e+01 3 -3.0671694156204694e+01 -6.2331978604378747e+01 -2.4103728438777690e+01 4 -5.2737304109033136e+00 1.5284950793734031e+00 -3.9921020549772610e+00 5 -2.0255504833066849e+00 -1.7100714676635147e+00 7.2330108241256656e+00 6 -9.7881003717091190e+01 9.9614229288208861e+01 5.2490654156474861e+01 7 4.2990290258145141e+00 -2.6421621905184072e+01 -1.3451140515447671e+02 8 4.2808123463930654e+00 -1.4375940794230757e+00 5.7456664036334345e+01 9 1.3778430151101199e+01 6.0184722609919223e+00 5.3704099643714095e+01 10 6.9397552620698804e+01 -8.8421946595841248e+01 -2.9728905442422285e+01 11 -2.6530111571763122e+00 -2.6254018596334130e+00 -6.9016422340163635e+00 12 1.3488997362465982e+01 5.3096601150880707e+00 -3.9760994457769940e+00 13 5.2476610279725389e+00 -2.0217249662705470e+00 -2.9021868581776433e-01 14 -3.1782536776436952e+00 6.9912063047816420e-01 -5.2298939707220180e+00 15 5.1522494027486154e-02 5.5229847790669204e+00 1.1243205183142551e+00 16 4.7485119758688008e+01 -4.0801416705855239e+01 -9.5835977743002033e+01 17 -4.3156226701582234e+01 3.5026671569042200e+01 1.0362037405198822e+02 18 -2.8012973552465575e-01 4.4055401288274672e+00 -7.2872695683329436e+00 19 2.4157003450197561e+00 -4.9848024029387494e-01 5.6276528831835133e+00 20 -2.8096326399244522e+00 -3.8549902379653362e+00 3.5986613451324025e+00 21 -1.1657122861906318e+01 -1.0584977359194866e+01 3.5967701923811155e+01 22 -1.9631679798958608e+01 -5.8903274066726246e+00 -2.7738959603696525e+01 23 3.0820800484847599e+01 1.6933493022289102e+01 -7.6539257504549800e+00 24 9.5662786353806979e+00 -3.4566215520575597e+01 2.0565436064892801e+01 25 -3.0571269131120637e+01 2.3365486848985686e+00 -2.5139474053763223e+01 26 2.0369323073869168e+01 3.1959183261836142e+01 3.8804210831701780e+00 27 6.2843919087371987e+00 -3.5026306923410530e+01 1.2415954478371203e+01 28 -2.9249610449368891e+01 1.0572621478768298e+01 -1.8990193349027770e+01 29 2.3410886016031238e+01 2.4458626624555396e+01 6.5365125135026672e+00 ...
unittest/force-styles/tests/mol-pair-born_coul_long_cs.yaml 0 → 100644 +104 −0 Original line number Original line Diff line number Diff line --- lammps_version: 21 Jul 2020 date_generated: Sat Aug 1 08:49:21 202 epsilon: 7.5e-14 prerequisites: ! | atom full pair born/coul/long/cs 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: born/coul/long/cs 8.0 pair_coeff: ! "1 1 2.51937098847838 0.148356076521964 1.82166848001002 29.0375806150613 141.547923828784 \n1 2 2.87560097202631 0.103769845319212 1.18949647259382 1.7106306969663 4.09225030876458 \n1 3 2.73333746288062 0.169158133709025 2.06291417638668 63.7180294456725 403.51858739517 \n1 4 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726 \n1 5 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726 \n2 2 1.0594557710255 0.281261664467988 0.314884389172266 0.271080184997071 0.177172207445923 \n2 3 2.12127488295383 0.124576922646243 1.46526793359105 5.10367785279284 17.5662073921955 \n2 4 0.523836115049206 0.140093804714855 0.262040872137659 0.00432916334694855 0.000703093129207124 \n2 5 2.36887234111228 0.121604450909563 1.39946581861656 3.82529730669145 12.548008396489 \n3 3 2.81831917530019 0.189944649028137 2.31041576143228 127.684271782117 1019.38354056979 \n3 4 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904 \n3 5 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904 \n4 4 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722 \n4 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722 \n5 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722 \n" extract: ! | cut_coul 0 natoms: 29 init_vdwl: 225.01325774996 init_coul: 225.8219568135 init_stress: ! |2- 4.6612532882394908e+02 4.5192052917396808e+02 7.9054319074939190e+02 -1.0129681492289940e+02 3.7655430569637737e+01 1.0478181489333996e+02 init_forces: ! |2 1 -4.2744153188017648e+00 6.5642051070677638e+01 8.4068014756240260e+01 2 4.0209526531269645e+01 3.0391857354445044e+01 -4.8931506554487427e+01 3 -3.3540726632338320e+01 -9.0449991544925822e+01 -3.5301559135950264e+01 4 -5.4885787408098068e+00 1.4626413927392341e+00 -4.0890600610125682e+00 5 -2.2350695966401424e+00 -2.1239951778027737e+00 7.8825540186853154e+00 6 -1.3482330207865732e+02 1.4551263298471855e+02 1.3402990489578767e+02 7 3.2821849979891766e+00 -4.2934248423484533e+01 -2.4388195758491983e+02 8 7.8570413503775143e+00 -8.2133369078742398e+00 6.5769496000904411e+01 9 1.9839978057810491e+01 1.3822692554818181e+01 8.2044394226875383e+01 10 9.3004047979616047e+01 -1.1568985531607184e+02 -3.3734439871611798e+01 11 -2.4562222512540060e+00 -2.9027345404432436e+00 -6.9791136138665326e+00 12 1.4141625724043811e+01 5.2480396303432322e+00 -3.4118158253139437e+00 13 5.5944699278534591e+00 -2.2564552022446098e+00 -2.8118792059651726e-01 14 -3.3931141755344263e+00 8.3034702596014509e-01 -6.1327533932015559e+00 15 2.1513296036434645e-01 5.7084757006500695e+00 1.0852106975097289e+00 16 7.5247046243848146e+01 -5.8376865988123932e+01 -1.7489363906279294e+02 17 -7.2022976611103033e+01 5.4112672869477464e+01 1.8109983931571733e+02 18 3.5544746754291545e-01 4.7678958829916631e+00 -7.8535240508460191e+00 19 1.9896173789519522e+00 -7.2222581268550656e-01 5.5228276908304466e+00 20 -2.9131690254207827e+00 -3.9874571032635773e+00 4.1258289046695102e+00 21 -1.6536116750764815e+01 -1.7262823401446724e+01 5.2560386566105045e+01 22 -2.7766846901367295e+01 -7.7369168761756697e+00 -4.0489984380339102e+01 23 4.3884341189773366e+01 2.5418131724326450e+01 -1.1563361971716731e+01 24 9.7879299356896023e+00 -4.7514662747761378e+01 2.6203574081609510e+01 25 -3.8118679084288594e+01 3.6915851014275303e+00 -3.1203295256578755e+01 26 2.7765730082012016e+01 4.3564038523771224e+01 4.3785206667293091e+00 27 9.7332883747350500e+00 -5.1358738729048369e+01 1.9618779775225427e+01 28 -4.2804254672220495e+01 1.6023915870224371e+01 -2.8346201341747282e+01 29 3.3466063637323181e+01 3.5333330084781451e+01 8.7040684280919933e+00 run_vdwl: 158.335895231339 run_coul: 227.519590946073 run_stress: ! |2- 3.6506607872257132e+02 3.5585430695764273e+02 5.1680852475657628e+02 -9.2985872714206963e+01 3.2903372377353364e+01 7.6473485678822016e+01 run_forces: ! |2 1 3.4740152238342286e+00 5.4427032771462358e+01 5.7644050607261228e+01 2 2.4668393756802750e+01 1.7380371975594773e+01 -3.0485718210267223e+01 3 -3.0671694157343136e+01 -6.2331978911443215e+01 -2.4103728734957379e+01 4 -5.2737305972572290e+00 1.5284954213200210e+00 -3.9921019590551707e+00 5 -2.0255506489873780e+00 -1.7100711516331435e+00 7.2330108890907381e+00 6 -9.7881004390331213e+01 9.9614229340002908e+01 5.2490655374387138e+01 7 4.2990300026077959e+00 -2.6421621698995040e+01 -1.3451140443000605e+02 8 4.2808105473872988e+00 -1.4375943632156429e+00 5.7456661936974498e+01 9 1.3778431584771887e+01 6.0184702204278206e+00 5.3704103191084705e+01 10 6.9397552877966916e+01 -8.8421946235350703e+01 -2.9728905734571811e+01 11 -2.6530109984444792e+00 -2.6254014415901397e+00 -6.9016419112800671e+00 12 1.3488998124085498e+01 5.3096602787229177e+00 -3.9761002122411222e+00 13 5.2476613430945909e+00 -2.0217257375416988e+00 -2.9021832816849991e-01 14 -3.1782535244317880e+00 6.9912015288061879e-01 -5.2298944524058166e+00 15 5.1523123182285455e-02 5.5229850372892155e+00 1.1243208455267113e+00 16 4.7485119907805533e+01 -4.0801416340568281e+01 -9.5835978447194648e+01 17 -4.3156228306657582e+01 3.5026675166134119e+01 1.0362037180251906e+02 18 -2.8012897800988362e-01 4.4055353783012867e+00 -7.2872468427566126e+00 19 2.4156889918730302e+00 -4.9848725828795004e-01 5.6276381133609652e+00 20 -2.8096216871892175e+00 -3.8549785221452875e+00 3.5986530414095288e+00 21 -1.1657126871430725e+01 -1.0584981033486608e+01 3.5967715673523500e+01 22 -1.9631684014878374e+01 -5.8903283927395194e+00 -2.7738969060187113e+01 23 3.0820808736751285e+01 1.6933497811435625e+01 -7.6539300667680816e+00 24 9.5662821314537769e+00 -3.4566227662991835e+01 2.0565442898031403e+01 25 -3.0571276607412333e+01 2.3365514090736861e+00 -2.5139480816317924e+01 26 2.0369327324561425e+01 3.1959192933600814e+01 3.8804210385862645e+00 27 6.2843935073457615e+00 -3.5026320345857478e+01 1.2415958757322723e+01 28 -2.9249617779142788e+01 1.0572626231160866e+01 -1.8990198625607217e+01 29 2.3410891377992012e+01 2.4458634968439497e+01 6.5365136627063301e+00 ...
unittest/force-styles/tests/mol-pair-born_coul_msm.yaml 0 → 100644 +104 −0 Original line number Original line Diff line number Diff line --- lammps_version: 21 Jul 2020 date_generated: Sat Aug 1 08:17:29 202 epsilon: 5e-14 prerequisites: ! | atom full pair born/coul/msm pre_commands: ! "" post_commands: ! | pair_modify table 0 kspace_style msm 1.0e-4 kspace_modify compute no kspace_modify cutoff/adjust no kspace_modify pressure/scalar no # required for USER-OMP with msm input_file: in.fourmol pair_style: born/coul/msm 12.0 pair_coeff: ! | 1 1 2.51937098847838 0.148356076521964 1.82166848001002 29.0375806150613 141.547923828784 1 2 2.87560097202631 0.103769845319212 1.18949647259382 1.7106306969663 4.09225030876458 1 3 2.73333746288062 0.169158133709025 2.06291417638668 63.7180294456725 403.51858739517 1 4 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726 1 5 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726 2 2 1.0594557710255 0.281261664467988 0.314884389172266 0.271080184997071 0.177172207445923 2 3 2.12127488295383 0.124576922646243 1.46526793359105 5.10367785279284 17.5662073921955 2 4 0.523836115049206 0.140093804714855 0.262040872137659 0.00432916334694855 0.000703093129207124 2 5 2.36887234111228 0.121604450909563 1.39946581861656 3.82529730669145 12.548008396489 3 3 2.81831917530019 0.189944649028137 2.31041576143228 127.684271782117 1019.38354056979 3 4 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904 3 5 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904 4 4 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722 4 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722 5 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722 extract: ! | cut_coul 0 natoms: 29 init_vdwl: 225.009623463391 init_coul: 114.131380823567 init_stress: ! |2- 4.6462918813446385e+02 4.4899642853749270e+02 7.8631555812755107e+02 -1.0022375678502866e+02 3.8087783960336296e+01 1.0611933533009946e+02 init_forces: ! |2 1 -4.6723261224668660e+00 6.5701645962102603e+01 8.4412589327695187e+01 2 4.0395442422812486e+01 3.0141607924568596e+01 -4.9169071035813957e+01 3 -3.3567064784907856e+01 -9.0458717556272944e+01 -3.5275914745939566e+01 4 -5.3726052314941528e+00 1.4856907007116891e+00 -4.1900444408514659e+00 5 -2.1184692270616057e+00 -2.0517294329937981e+00 7.8248404545307251e+00 6 -1.3434686887227471e+02 1.4589993143586958e+02 1.3317608911480906e+02 7 2.9902207817226154e+00 -4.3285726954722698e+01 -2.4334239817321239e+02 8 7.6989933369348558e+00 -8.7777446495507263e+00 6.6292540139546105e+01 9 2.0040115867204552e+01 1.4119828793975080e+01 8.2000389230951342e+01 10 9.2973009747760003e+01 -1.1559552055771047e+02 -3.3780566435417931e+01 11 -2.5148533173464114e+00 -2.7774621859037905e+00 -7.0583062947297206e+00 12 1.4462787741182396e+01 4.8670746269266143e+00 -3.2507550523105726e+00 13 5.4977481909545070e+00 -2.1597762048992268e+00 -2.9867089215469472e-01 14 -3.5242869843273863e+00 9.5162834714696631e-01 -6.1560476392546875e+00 15 1.1914633616965276e-01 5.7895660512190057e+00 1.0301278141889270e+00 16 7.5124810371904985e+01 -5.8101592336106691e+01 -1.7456046391106855e+02 17 -7.2053759563535166e+01 5.3840306817213474e+01 1.8041339619504487e+02 18 7.8956558407798627e-01 6.1014275840242931e+00 -8.9970202163964288e+00 19 1.8456876917207437e+00 -1.3991078906125181e+00 6.2358620148659005e+00 20 -3.1293946770382166e+00 -4.5663074955207463e+00 4.7514600744934903e+00 21 -1.6406749515304256e+01 -1.6501420409899136e+01 5.1644386660251392e+01 22 -2.7850617363250315e+01 -7.9941476236414841e+00 -3.9964370968810492e+01 23 4.3750260684569071e+01 2.5045875846617850e+01 -1.1097655938205337e+01 24 9.6389348571380502e+00 -4.5960755334976632e+01 2.5705344553332495e+01 25 -3.7946729268568383e+01 3.0655306989902984e+00 -3.0929646313763389e+01 26 2.7688882325387258e+01 4.2709307251291918e+01 4.5814320636962496e+00 27 9.2127777588853803e+00 -4.9743145817451357e+01 1.8793705897680244e+01 28 -4.2446746701351501e+01 1.5146990306640154e+01 -2.7893182357714910e+01 29 3.3722087930502333e+01 3.4506742102964189e+01 9.1019508745580708e+00 run_vdwl: 158.517821228768 run_coul: 115.962240913696 run_stress: ! |2- 3.6387648397931588e+02 3.5301003752982047e+02 5.1307556406547917e+02 -9.1562321417279833e+01 3.3594654109187168e+01 7.7956883465375853e+01 run_forces: ! |2 1 3.1145970722922813e+00 5.4525990307381853e+01 5.7918976793358901e+01 2 2.4809254082586381e+01 1.7077500801694065e+01 -3.0676642389207348e+01 3 -3.0681041713774849e+01 -6.2343477316464032e+01 -2.4087070040233044e+01 4 -5.1593256652650918e+00 1.5471587511193317e+00 -4.1007486840186926e+00 5 -1.9072339462680974e+00 -1.6445169266698272e+00 7.1844780492534994e+00 6 -9.7227061060233538e+01 9.9934898952367107e+01 5.1846594365018234e+01 7 3.9872822224787048e+00 -2.6783719185441875e+01 -1.3414790026540734e+02 8 3.9254286479685390e+00 -1.8806812769936683e+00 5.7983856261910056e+01 9 1.4010216424977763e+01 6.2974294391086145e+00 5.3689010717585475e+01 10 6.9394114287350163e+01 -8.8353236590403000e+01 -2.9800578882665189e+01 11 -2.7156479275017289e+00 -2.4963131920388135e+00 -6.9853574089021198e+00 12 1.3808226882219833e+01 4.9563009446178379e+00 -3.8000668589540143e+00 13 5.1568629281476310e+00 -1.9299562668444334e+00 -3.1250556113418748e-01 14 -3.3113070014742112e+00 8.1572283230231080e-01 -5.2530150667850624e+00 15 -4.2234869535507903e-02 5.5876265612171423e+00 1.0603082430152573e+00 16 4.7392602397085675e+01 -4.0554132567343352e+01 -9.5667482600039818e+01 17 -4.3240644435896243e+01 3.4796459526178062e+01 1.0306838335312038e+02 18 1.7035976233006297e-01 5.8315308908160244e+00 -8.3008273079895538e+00 19 2.2737281999154466e+00 -1.2136493217418693e+00 6.2706215245225865e+00 20 -3.0498375670139026e+00 -4.4804073660705370e+00 4.1711099502749791e+00 21 -1.1564346721782504e+01 -9.8933258271453663e+00 3.5174887378978461e+01 22 -1.9796455445188602e+01 -6.1471247339727784e+00 -2.7299108457038624e+01 23 3.0799852418096041e+01 1.6634666356950142e+01 -7.2149017818155388e+00 24 9.3653371836176404e+00 -3.3214622489949974e+01 2.0067072450130503e+01 25 -3.0504095515309999e+01 1.7046500588910687e+00 -2.4914216393450818e+01 26 2.0444518202980291e+01 3.1326578284999453e+01 4.1342439375362732e+00 27 5.8450920562190083e+00 -3.3514776371852228e+01 1.1710721520060646e+01 28 -2.9102697260303724e+01 9.7310403863154153e+00 -1.8687137784921696e+01 29 2.3804456361282547e+01 2.3682385338973308e+01 6.9672949377977824e+00 ...
unittest/force-styles/tests/mol-pair-buck.yaml +1 −2 Original line number Original line Diff line number Diff line Loading @@ -6,8 +6,7 @@ prerequisites: ! | atom full atom full pair buck pair buck pre_commands: ! "" pre_commands: ! "" post_commands: ! | post_commands: ! "" pair_modify mix arithmetic input_file: in.fourmol input_file: in.fourmol pair_style: buck 8.0 pair_style: buck 8.0 pair_coeff: ! | pair_coeff: ! | Loading
unittest/force-styles/tests/mol-pair-buck_coul_cut.yaml +2 −3 Original line number Original line Diff line number Diff line --- --- lammps_version: 21 Jul 2020 lammps_version: 21 Jul 2020 date_generated: Sat Aug 1 06:53:21 202 date_generated: Sat Aug 1 08:31:23 202 epsilon: 5e-14 epsilon: 5e-14 prerequisites: ! | prerequisites: ! | atom full atom full pair buck/coul/cut pair buck/coul/cut pre_commands: ! "" pre_commands: ! "" post_commands: ! | post_commands: ! "" pair_modify mix arithmetic input_file: in.fourmol input_file: in.fourmol pair_style: buck/coul/cut 8.0 pair_style: buck/coul/cut 8.0 pair_coeff: ! | pair_coeff: ! | Loading
