Loading unittest/force-styles/tests/data.manybody-charge 0 → 100644 +104 −0 Original line number Diff line number Diff line LAMMPS data file. CGCMM style. atom_style charge generated by VMD/TopoTools v1.8 on Tue May 26 19:18:49 EDT 2020 64 atoms 0 bonds 0 angles 0 dihedrals 0 impropers 8 atom types 0 bond types 0 angle types 0 dihedral types 0 improper types -0.668313 10.193687 xlo xhi -0.635735 10.226265 ylo yhi -0.627193 10.234807 zlo zhi # Pair Coeffs # # 1 1 # 2 2 # 3 3 # 4 4 # 5 5 # 6 6 # 7 7 # 8 8 Masses 1 28.059999 # 1 2 28.059999 # 2 3 28.059999 # 3 4 28.059999 # 4 5 28.059999 # 5 6 28.059999 # 6 7 28.059999 # 7 8 28.059999 # 8 Atoms # charge 1 1 0.000000 -0.040417 -0.093910 0.052782 # 1 2 2 0.000000 0.126446 2.697387 2.683841 # 2 3 3 0.000000 2.688601 -0.082054 2.829938 # 3 4 4 0.000000 2.832901 2.669074 0.123599 # 4 5 5 0.000000 1.521392 1.292160 1.378964 # 5 6 6 0.000000 1.486042 3.885366 3.915384 # 6 7 7 0.000000 4.141987 1.423188 3.896535 # 7 8 8 0.000000 4.091600 4.085705 1.481833 # 8 9 1 0.000000 5.433249 0.188740 0.146279 # 1 10 2 0.000000 5.436841 2.892483 2.866786 # 2 11 3 0.000000 8.111949 0.107730 2.533645 # 3 12 4 0.000000 8.295543 2.874888 0.038351 # 4 13 5 0.000000 6.732080 1.302710 1.492898 # 5 14 6 0.000000 6.874232 3.965341 4.050681 # 6 15 7 0.000000 9.677904 1.170253 4.007198 # 7 16 8 0.000000 9.454059 4.112198 1.161919 # 8 17 1 0.000000 -0.058295 5.274688 0.061123 # 1 18 2 0.000000 0.147267 8.060120 2.524605 # 2 19 3 0.000000 2.755800 5.561014 2.664618 # 3 20 4 0.000000 2.914474 8.301859 -0.078085 # 4 21 5 0.000000 1.291007 6.641428 1.324350 # 5 22 6 0.000000 1.439327 9.375738 4.173414 # 6 23 7 0.000000 3.874824 6.634559 4.183034 # 7 24 8 0.000000 4.007782 9.576189 1.237397 # 8 25 1 0.000000 5.366907 5.422904 -0.067176 # 1 26 2 0.000000 5.419696 8.156823 2.621794 # 2 27 3 0.000000 8.102629 5.281058 2.634915 # 3 28 4 0.000000 8.126235 7.946796 -0.018325 # 4 29 5 0.000000 6.936181 6.658047 1.432521 # 5 30 6 0.000000 6.923384 9.499134 4.097114 # 6 31 7 0.000000 9.689281 6.609769 3.938340 # 7 32 8 0.000000 9.656274 9.363524 1.381721 # 8 33 1 0.000000 -0.161908 0.018703 5.376475 # 1 34 2 0.000000 -0.163907 2.727545 8.188785 # 2 35 3 0.000000 2.559590 0.028222 8.067060 # 3 36 4 0.000000 2.821442 2.881884 5.442389 # 4 37 5 0.000000 1.372246 1.395237 6.840961 # 5 38 6 0.000000 1.487625 4.082171 9.441023 # 6 39 7 0.000000 3.911081 1.378181 9.685699 # 7 40 8 0.000000 3.944025 4.187971 6.909317 # 8 41 1 0.000000 5.514166 0.176456 5.530650 # 1 42 2 0.000000 5.598578 2.799773 8.114211 # 2 43 3 0.000000 8.068899 0.164819 8.267001 # 3 44 4 0.000000 8.087106 2.882999 5.385541 # 4 45 5 0.000000 6.986481 1.424445 6.933502 # 5 46 6 0.000000 6.718927 4.161727 9.343200 # 6 47 7 0.000000 9.339694 1.259251 9.630836 # 7 48 8 0.000000 9.384451 4.205196 6.807114 # 8 49 1 0.000000 0.172480 5.509466 5.410285 # 1 50 2 0.000000 0.037451 7.980981 8.275100 # 2 51 3 0.000000 2.765533 5.538327 7.993124 # 3 52 4 0.000000 2.515547 8.332568 5.475981 # 4 53 5 0.000000 1.180795 6.710186 6.763820 # 5 54 6 0.000000 1.195947 9.684441 9.564933 # 6 55 7 0.000000 4.109033 6.987749 9.683228 # 7 56 8 0.000000 4.045842 9.656738 6.865099 # 8 57 1 0.000000 5.479769 5.484791 5.503548 # 1 58 2 0.000000 5.279521 8.228603 8.058142 # 2 59 3 0.000000 8.049848 5.393717 8.339936 # 3 60 4 0.000000 8.330429 8.240981 5.380610 # 4 61 5 0.000000 6.933069 6.759815 6.881204 # 5 62 6 0.000000 6.945864 9.325049 9.682657 # 6 63 7 0.000000 9.328381 6.957557 9.441897 # 7 64 8 0.000000 9.428230 9.443384 6.616901 # 8 unittest/force-styles/tests/in.manybody-charge 0 → 100644 +16 −0 Original line number Diff line number Diff line variable newton_pair index on variable newton_bond index on variable units index metal variable input_dir index . variable data_file index ${input_dir}/data.manybody-charge variable pair_style index 'zero 8.0' atom_style charge atom_modify map array neigh_modify delay 2 every 2 check no timestep 0.0001 units ${units} newton ${newton_pair} ${newton_bond} pair_style ${pair_style} read_data ${data_file} unittest/force-styles/tests/manybody-pair-comb.yaml 0 → 100644 +155 −0 Original line number Diff line number Diff line --- lammps_version: 5 May 2020 date_generated: Tue May 26 19:30:51 202 epsilon: 1.0e-12 prerequisites: ! | pair comb pre_commands: ! | variable newton_pair delete variable newton_pair index on post_commands: ! "" input_file: in.manybody-charge pair_style: comb pair_coeff: ! | * * ffield.comb Si Si Si Si Si Si Si Si extract: ! "" natoms: 64 init_vdwl: -275.751881079493 init_coul: 0 init_stress: ! |2- 3.8073194277509302e+01 4.1007495365110245e+01 4.4067573198243295e+01 -6.7552732749378990e+00 2.6726661722305337e+01 2.8094275792955896e+00 init_forces: ! |2 1 -7.7773551907908711e-01 2.8247596543345734e+00 1.3079009269893760e+00 2 -1.8152130072687704e+00 -1.2009468378400960e+00 -1.4751291672023381e+00 3 9.6298807688507981e-01 1.7113302865301083e-01 -8.9536582016243094e-01 4 -2.1176913938245869e+00 2.6189129211243767e+00 5.8603896379596510e-01 5 -1.9942883655888430e+00 -3.0219263787122536e-01 1.0216678225038286e-02 6 1.6910572153724987e-01 3.3936919390381699e+00 1.3904510251446307e+00 7 -7.8449600623721460e-01 -8.1141746577965734e-01 3.2110189378671823e+00 8 3.0538058013638020e-01 8.3551040448756386e-01 -1.3235929328413472e+00 9 -5.5780850209701516e-01 -2.3192138146720582e+00 -1.9907066175323656e+00 10 7.6250831093931021e-02 -1.9542588043709501e+00 -2.6688334461821070e+00 11 3.0386034695914814e+00 -3.5004996957229046e+00 2.9675425165642775e+00 12 -5.3314164643294344e+00 -3.8204324736925050e+00 -2.8063654353378009e+00 13 -4.4732786013323639e-01 4.7570778058875591e+00 -1.4163546943501750e+00 14 -1.5602916114539045e+00 3.9210941524724778e+00 2.3900632778944365e-02 15 -3.7176305594445793e+00 4.6429988530036121e+00 -2.8372682457950518e+00 16 1.7066805653544286e+00 -1.1066100973446247e-01 5.9242603096373996e+00 17 2.3198336153127173e+00 2.9483597098343073e+00 -3.5039826869216242e+00 18 -3.9996692170122827e-01 3.0854391946539117e-01 3.3694424553353182e+00 19 -1.2571312575531866e+00 -2.7334357936792051e+00 -3.8628454598797485e-01 20 -5.7425222661453832e+00 2.0343375133520780e-01 1.0224770474164471e+00 21 2.0536115751696906e+00 8.2665019797045047e-01 -2.0125073941326148e+00 22 -4.9825508533193865e+00 4.1151022895598945e+00 -4.6945991414982364e+00 23 1.9773508934595492e+00 3.2592055302022600e+00 1.0700298947591267e+00 24 1.8894804040829110e+00 1.0247427913411720e+00 3.0353789059074590e+00 25 7.6035693028898077e-01 -1.4868825364745319e-02 1.3589049480606676e+00 26 1.4158978505625192e-01 -3.1434409104898958e-01 1.0844263743748441e+00 27 2.2738874624511634e+00 -1.9314391781323362e-01 1.6015209849078811e+00 28 4.3258413945855168e-01 1.9896686584754573e+00 3.9089144709495542e+00 29 -3.0609567514736478e+00 1.0785760202953767e+00 -1.4442481625890624e+00 30 -1.4604020796936199e+00 8.7509293399206489e-01 -8.7234062201891849e-01 31 -1.3639960830898401e+00 1.5020815417757769e+00 -1.5372952064727685e-01 32 -2.7924706099917005e+00 7.7513917762024498e-01 -8.9981286693726581e-01 33 4.3462516719039055e+00 -2.5890297595737608e+00 2.9130917791315953e+00 34 8.6702948604247421e-01 -6.6915597072292776e-02 4.0173126227729838e-02 35 1.2333649639812814e+00 1.7569188905194899e-01 2.6141336237260435e+00 36 -5.3825350734163113e-01 -2.5728132063936835e+00 -2.3160451967347812e-02 37 -1.8213946820587967e+00 1.3435525863949602e+00 -2.0326823514567192e+00 38 -9.1863548637690418e-01 -3.0373605361668954e-01 7.2967096452479241e-01 39 2.9119584590224754e+00 -1.4073200526260301e+00 -3.5341351957817952e+00 40 4.1511912453477073e+00 -1.9560455827727017e+00 -2.2568414069570721e+00 41 -3.3733746501631856e-03 -9.0458206731973423e-01 -8.3342103506533238e-01 42 -3.4494055350443045e+00 -1.3959725628665207e+00 -3.1129838792119902e-01 43 1.0285546908996406e+00 -4.6957881003895379e+00 1.7273784019468774e-02 44 3.1944436557772691e+00 -3.5114991775842181e+00 1.8132214173995469e+00 45 -2.3485161709111262e+00 1.5760120206904780e+00 -2.8788633537567954e+00 46 -5.2653152582365426e-01 -1.4446191368204930e+00 4.9838195090350981e+00 47 2.6868585640903739e+00 1.7265316767888992e+00 7.6392468506300482e-01 48 1.2747899188181782e+00 -2.7670763770165285e-01 -8.9752819527847638e-02 49 -2.6996435637937308e+00 -4.1956451968554047e+00 -2.3350041480924268e+00 50 -5.6197993856796291e-01 2.6648857728410960e+00 -1.1952716416604021e+00 51 -2.0029715841449409e+00 2.0448853225242898e+00 3.7292313284873284e+00 52 4.7052456990574951e+00 -4.9522855831556436e+00 4.5257645077258681e+00 53 3.6332609816368979e+00 3.1007467579375110e+00 2.0930796308706414e+00 54 2.6042732306409517e+00 -3.2869087438083451e+00 -2.2112248989753125e+00 55 1.2186738350113355e+00 -3.0302157427484033e+00 -4.0989455583783956e+00 56 -5.0104589734434946e-01 -3.0330365981819263e-02 -1.8943149238143051e+00 57 -6.6665911733447908e-02 -8.4301867212566450e-01 -2.6020871941913154e-01 58 2.5380346573775858e+00 -8.7661228264214486e-01 1.4960768217200413e+00 59 2.9968798220086494e+00 2.5105114972286393e+00 -3.1785825283901530e+00 60 -2.9309240327015966e+00 -5.0196306109850655e+00 -2.7042001796731974e+00 61 -1.2139913595287466e+00 1.5502256830430707e+00 -1.1513544289412680e+00 62 -3.1661341866163668e+00 3.0572378789319057e+00 -2.1766321256993351e+00 63 2.4681627533803421e+00 -4.3463718591241030e+00 -2.6890657263468221e-01 64 2.9466851841874400e+00 3.1594069934522051e+00 5.2240357776040334e+00 run_vdwl: -278.64539237138 run_coul: 0 run_stress: ! |2- 3.2603718810965603e+01 3.5156988145665579e+01 3.7681890976318726e+01 -5.5775632087859073e+00 2.2840452275450104e+01 2.0531486195056812e+00 run_forces: ! |2 1 -5.5397306955905634e-01 2.5532121805668933e+00 1.0779428121145571e+00 2 -1.6205109647151392e+00 -1.0452678927072085e+00 -1.3123147689675791e+00 3 9.2492584410483392e-01 2.3258483169401423e-01 -8.7074914258129654e-01 4 -1.8809319959865389e+00 2.2889432632664413e+00 3.2415430923337407e-01 5 -1.8929830622204289e+00 -2.7856584709070237e-01 -1.3871794499142193e-03 6 2.6832146152631214e-02 3.1705576574942653e+00 1.2843474477053722e+00 7 -7.4098057776004567e-01 -7.4561069525239276e-01 3.0855025146293191e+00 8 2.9560919501422128e-01 7.9434657493317973e-01 -1.2758663869501270e+00 9 -4.3187667703244870e-01 -2.1894305992975136e+00 -1.8545629391445928e+00 10 1.1030480790250274e-01 -1.8828797400505597e+00 -2.5052292079229947e+00 11 2.5621539986299333e+00 -3.1047262882622508e+00 2.5939511966583892e+00 12 -4.6636574436680380e+00 -3.1353405533941459e+00 -2.2522344584108005e+00 13 -2.2531162730421139e-01 4.2000481115201795e+00 -1.1961646085016158e+00 14 -1.3679332950923977e+00 3.5129283143613512e+00 2.8193031191732498e-01 15 -3.1213951029651739e+00 3.9481419946547267e+00 -2.2067190999598374e+00 16 1.4984375278271820e+00 -4.0576209729337531e-01 5.0335590341302918e+00 17 1.9789497195844739e+00 2.5740016211163232e+00 -3.1419520414469448e+00 18 -4.1880096903474273e-01 2.5856719013810903e-01 3.0862486816165422e+00 19 -1.1131273417550649e+00 -2.5169340303232848e+00 -2.0252736699689511e-01 20 -5.0584845485949979e+00 4.4822360054849852e-02 7.8274242101248603e-01 21 1.8799822442531455e+00 8.6561357765736235e-01 -1.7960994606260285e+00 22 -4.0548484069165145e+00 3.2356894546081207e+00 -3.6478999893817523e+00 23 1.8742900336278192e+00 3.0198507422284568e+00 8.3337196377476008e-01 24 1.7077784543129124e+00 7.9568135448205268e-01 2.7897381771777905e+00 25 7.3084794943112108e-01 2.1842857042399189e-02 1.3295697271823153e+00 26 1.2343345472846939e-01 -2.9263233644700481e-01 1.0697468816570765e+00 27 2.0657370541600910e+00 2.0103654000545167e-02 1.4591662468309909e+00 28 5.3872046657870243e-01 1.9102787172287403e+00 3.3715130661571759e+00 29 -2.8856028875180844e+00 9.0351646942263053e-01 -1.2676274670625387e+00 30 -1.4084547025716105e+00 8.2324986888554441e-01 -8.2858137093834827e-01 31 -1.3279936146893441e+00 1.4477088194222376e+00 -1.2765091390576577e-01 32 -2.6380662103899648e+00 6.8724849661915322e-01 -7.9931239141381738e-01 33 3.7895183341746748e+00 -1.9566198887983730e+00 2.2505126540203988e+00 34 8.5883652728199689e-01 -5.3566728436796218e-02 3.9237705744395335e-02 35 1.1644578963583530e+00 2.7144660881885407e-01 2.4026536195925643e+00 36 -5.3048368793908085e-01 -2.4758426990856779e+00 -3.0463539756172289e-02 37 -1.6654318534959174e+00 1.1930142332191604e+00 -1.8603517597249892e+00 38 -8.9081952354286464e-01 -2.9114390049618688e-01 6.8706642209427693e-01 39 2.6056927414132929e+00 -1.1478222801590530e+00 -3.2064461264819064e+00 40 3.7452234011856818e+00 -1.6143442144484257e+00 -1.9653540040056641e+00 41 -1.5227324691871935e-02 -8.9734904260981285e-01 -8.3345326021675170e-01 42 -3.2399160547926873e+00 -1.2271836120192232e+00 -2.0534738572382941e-01 43 9.0052122056985695e-01 -4.2424836367875995e+00 -9.3139821069259665e-02 44 2.7878561135455322e+00 -3.0928968455175889e+00 1.5322877363035767e+00 45 -2.1040990928666767e+00 1.2877395979091484e+00 -2.5402153820887490e+00 46 -2.8057693869514200e-01 -1.2582731837723404e+00 4.4490871461839268e+00 47 2.5104050907433013e+00 1.5895434963732580e+00 5.6184826880643790e-01 48 1.2692907009127792e+00 -3.0712740683597839e-01 -9.5770674686733281e-02 49 -2.3261423089284090e+00 -3.7378754972534836e+00 -1.8872334371865680e+00 50 -5.8081173869631009e-01 2.5496046956213245e+00 -1.1433307738006722e+00 51 -1.6449177803323278e+00 1.6149408965826320e+00 3.4135148274579401e+00 52 3.8302890563828664e+00 -4.0488676686085610e+00 3.4764387160426482e+00 53 3.2036103752554803e+00 2.6792299550456202e+00 1.6508090953042884e+00 54 2.3261285765448347e+00 -3.0155250108799159e+00 -1.8972572016801941e+00 55 8.2522866651108195e-01 -2.6052530646882328e+00 -3.6486212989846201e+00 56 -4.1222748994070124e-01 -9.0889178078118249e-02 -1.7263415682221259e+00 57 -5.6265630303914287e-02 -7.9967585610695224e-01 -2.6228933098085871e-01 58 2.4498430827774502e+00 -7.4597039405006582e-01 1.3844040814812364e+00 59 2.5126209260371275e+00 2.1135650148148510e+00 -2.8984636887562001e+00 60 -2.3478919343951086e+00 -4.2888509317848458e+00 -2.0619124848417005e+00 61 -1.2028214481978468e+00 1.4703329239436540e+00 -1.1112072076318062e+00 62 -2.9560311639616308e+00 2.8122848350725427e+00 -1.9886316384994360e+00 63 2.2315862818463441e+00 -3.8949051147749056e+00 5.3755961210724124e-03 64 2.3294845807056084e+00 2.4989758665119504e+00 4.4859887170485715e+00 ... unittest/force-styles/tests/manybody-pair-comb3.yaml 0 → 100644 +155 −0 File added.Preview size limit exceeded, changes collapsed. 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unittest/force-styles/tests/data.manybody-charge 0 → 100644 +104 −0 Original line number Diff line number Diff line LAMMPS data file. CGCMM style. atom_style charge generated by VMD/TopoTools v1.8 on Tue May 26 19:18:49 EDT 2020 64 atoms 0 bonds 0 angles 0 dihedrals 0 impropers 8 atom types 0 bond types 0 angle types 0 dihedral types 0 improper types -0.668313 10.193687 xlo xhi -0.635735 10.226265 ylo yhi -0.627193 10.234807 zlo zhi # Pair Coeffs # # 1 1 # 2 2 # 3 3 # 4 4 # 5 5 # 6 6 # 7 7 # 8 8 Masses 1 28.059999 # 1 2 28.059999 # 2 3 28.059999 # 3 4 28.059999 # 4 5 28.059999 # 5 6 28.059999 # 6 7 28.059999 # 7 8 28.059999 # 8 Atoms # charge 1 1 0.000000 -0.040417 -0.093910 0.052782 # 1 2 2 0.000000 0.126446 2.697387 2.683841 # 2 3 3 0.000000 2.688601 -0.082054 2.829938 # 3 4 4 0.000000 2.832901 2.669074 0.123599 # 4 5 5 0.000000 1.521392 1.292160 1.378964 # 5 6 6 0.000000 1.486042 3.885366 3.915384 # 6 7 7 0.000000 4.141987 1.423188 3.896535 # 7 8 8 0.000000 4.091600 4.085705 1.481833 # 8 9 1 0.000000 5.433249 0.188740 0.146279 # 1 10 2 0.000000 5.436841 2.892483 2.866786 # 2 11 3 0.000000 8.111949 0.107730 2.533645 # 3 12 4 0.000000 8.295543 2.874888 0.038351 # 4 13 5 0.000000 6.732080 1.302710 1.492898 # 5 14 6 0.000000 6.874232 3.965341 4.050681 # 6 15 7 0.000000 9.677904 1.170253 4.007198 # 7 16 8 0.000000 9.454059 4.112198 1.161919 # 8 17 1 0.000000 -0.058295 5.274688 0.061123 # 1 18 2 0.000000 0.147267 8.060120 2.524605 # 2 19 3 0.000000 2.755800 5.561014 2.664618 # 3 20 4 0.000000 2.914474 8.301859 -0.078085 # 4 21 5 0.000000 1.291007 6.641428 1.324350 # 5 22 6 0.000000 1.439327 9.375738 4.173414 # 6 23 7 0.000000 3.874824 6.634559 4.183034 # 7 24 8 0.000000 4.007782 9.576189 1.237397 # 8 25 1 0.000000 5.366907 5.422904 -0.067176 # 1 26 2 0.000000 5.419696 8.156823 2.621794 # 2 27 3 0.000000 8.102629 5.281058 2.634915 # 3 28 4 0.000000 8.126235 7.946796 -0.018325 # 4 29 5 0.000000 6.936181 6.658047 1.432521 # 5 30 6 0.000000 6.923384 9.499134 4.097114 # 6 31 7 0.000000 9.689281 6.609769 3.938340 # 7 32 8 0.000000 9.656274 9.363524 1.381721 # 8 33 1 0.000000 -0.161908 0.018703 5.376475 # 1 34 2 0.000000 -0.163907 2.727545 8.188785 # 2 35 3 0.000000 2.559590 0.028222 8.067060 # 3 36 4 0.000000 2.821442 2.881884 5.442389 # 4 37 5 0.000000 1.372246 1.395237 6.840961 # 5 38 6 0.000000 1.487625 4.082171 9.441023 # 6 39 7 0.000000 3.911081 1.378181 9.685699 # 7 40 8 0.000000 3.944025 4.187971 6.909317 # 8 41 1 0.000000 5.514166 0.176456 5.530650 # 1 42 2 0.000000 5.598578 2.799773 8.114211 # 2 43 3 0.000000 8.068899 0.164819 8.267001 # 3 44 4 0.000000 8.087106 2.882999 5.385541 # 4 45 5 0.000000 6.986481 1.424445 6.933502 # 5 46 6 0.000000 6.718927 4.161727 9.343200 # 6 47 7 0.000000 9.339694 1.259251 9.630836 # 7 48 8 0.000000 9.384451 4.205196 6.807114 # 8 49 1 0.000000 0.172480 5.509466 5.410285 # 1 50 2 0.000000 0.037451 7.980981 8.275100 # 2 51 3 0.000000 2.765533 5.538327 7.993124 # 3 52 4 0.000000 2.515547 8.332568 5.475981 # 4 53 5 0.000000 1.180795 6.710186 6.763820 # 5 54 6 0.000000 1.195947 9.684441 9.564933 # 6 55 7 0.000000 4.109033 6.987749 9.683228 # 7 56 8 0.000000 4.045842 9.656738 6.865099 # 8 57 1 0.000000 5.479769 5.484791 5.503548 # 1 58 2 0.000000 5.279521 8.228603 8.058142 # 2 59 3 0.000000 8.049848 5.393717 8.339936 # 3 60 4 0.000000 8.330429 8.240981 5.380610 # 4 61 5 0.000000 6.933069 6.759815 6.881204 # 5 62 6 0.000000 6.945864 9.325049 9.682657 # 6 63 7 0.000000 9.328381 6.957557 9.441897 # 7 64 8 0.000000 9.428230 9.443384 6.616901 # 8
unittest/force-styles/tests/in.manybody-charge 0 → 100644 +16 −0 Original line number Diff line number Diff line variable newton_pair index on variable newton_bond index on variable units index metal variable input_dir index . variable data_file index ${input_dir}/data.manybody-charge variable pair_style index 'zero 8.0' atom_style charge atom_modify map array neigh_modify delay 2 every 2 check no timestep 0.0001 units ${units} newton ${newton_pair} ${newton_bond} pair_style ${pair_style} read_data ${data_file}
unittest/force-styles/tests/manybody-pair-comb.yaml 0 → 100644 +155 −0 Original line number Diff line number Diff line --- lammps_version: 5 May 2020 date_generated: Tue May 26 19:30:51 202 epsilon: 1.0e-12 prerequisites: ! | pair comb pre_commands: ! | variable newton_pair delete variable newton_pair index on post_commands: ! "" input_file: in.manybody-charge pair_style: comb pair_coeff: ! | * * ffield.comb Si Si Si Si Si Si Si Si extract: ! "" natoms: 64 init_vdwl: -275.751881079493 init_coul: 0 init_stress: ! |2- 3.8073194277509302e+01 4.1007495365110245e+01 4.4067573198243295e+01 -6.7552732749378990e+00 2.6726661722305337e+01 2.8094275792955896e+00 init_forces: ! |2 1 -7.7773551907908711e-01 2.8247596543345734e+00 1.3079009269893760e+00 2 -1.8152130072687704e+00 -1.2009468378400960e+00 -1.4751291672023381e+00 3 9.6298807688507981e-01 1.7113302865301083e-01 -8.9536582016243094e-01 4 -2.1176913938245869e+00 2.6189129211243767e+00 5.8603896379596510e-01 5 -1.9942883655888430e+00 -3.0219263787122536e-01 1.0216678225038286e-02 6 1.6910572153724987e-01 3.3936919390381699e+00 1.3904510251446307e+00 7 -7.8449600623721460e-01 -8.1141746577965734e-01 3.2110189378671823e+00 8 3.0538058013638020e-01 8.3551040448756386e-01 -1.3235929328413472e+00 9 -5.5780850209701516e-01 -2.3192138146720582e+00 -1.9907066175323656e+00 10 7.6250831093931021e-02 -1.9542588043709501e+00 -2.6688334461821070e+00 11 3.0386034695914814e+00 -3.5004996957229046e+00 2.9675425165642775e+00 12 -5.3314164643294344e+00 -3.8204324736925050e+00 -2.8063654353378009e+00 13 -4.4732786013323639e-01 4.7570778058875591e+00 -1.4163546943501750e+00 14 -1.5602916114539045e+00 3.9210941524724778e+00 2.3900632778944365e-02 15 -3.7176305594445793e+00 4.6429988530036121e+00 -2.8372682457950518e+00 16 1.7066805653544286e+00 -1.1066100973446247e-01 5.9242603096373996e+00 17 2.3198336153127173e+00 2.9483597098343073e+00 -3.5039826869216242e+00 18 -3.9996692170122827e-01 3.0854391946539117e-01 3.3694424553353182e+00 19 -1.2571312575531866e+00 -2.7334357936792051e+00 -3.8628454598797485e-01 20 -5.7425222661453832e+00 2.0343375133520780e-01 1.0224770474164471e+00 21 2.0536115751696906e+00 8.2665019797045047e-01 -2.0125073941326148e+00 22 -4.9825508533193865e+00 4.1151022895598945e+00 -4.6945991414982364e+00 23 1.9773508934595492e+00 3.2592055302022600e+00 1.0700298947591267e+00 24 1.8894804040829110e+00 1.0247427913411720e+00 3.0353789059074590e+00 25 7.6035693028898077e-01 -1.4868825364745319e-02 1.3589049480606676e+00 26 1.4158978505625192e-01 -3.1434409104898958e-01 1.0844263743748441e+00 27 2.2738874624511634e+00 -1.9314391781323362e-01 1.6015209849078811e+00 28 4.3258413945855168e-01 1.9896686584754573e+00 3.9089144709495542e+00 29 -3.0609567514736478e+00 1.0785760202953767e+00 -1.4442481625890624e+00 30 -1.4604020796936199e+00 8.7509293399206489e-01 -8.7234062201891849e-01 31 -1.3639960830898401e+00 1.5020815417757769e+00 -1.5372952064727685e-01 32 -2.7924706099917005e+00 7.7513917762024498e-01 -8.9981286693726581e-01 33 4.3462516719039055e+00 -2.5890297595737608e+00 2.9130917791315953e+00 34 8.6702948604247421e-01 -6.6915597072292776e-02 4.0173126227729838e-02 35 1.2333649639812814e+00 1.7569188905194899e-01 2.6141336237260435e+00 36 -5.3825350734163113e-01 -2.5728132063936835e+00 -2.3160451967347812e-02 37 -1.8213946820587967e+00 1.3435525863949602e+00 -2.0326823514567192e+00 38 -9.1863548637690418e-01 -3.0373605361668954e-01 7.2967096452479241e-01 39 2.9119584590224754e+00 -1.4073200526260301e+00 -3.5341351957817952e+00 40 4.1511912453477073e+00 -1.9560455827727017e+00 -2.2568414069570721e+00 41 -3.3733746501631856e-03 -9.0458206731973423e-01 -8.3342103506533238e-01 42 -3.4494055350443045e+00 -1.3959725628665207e+00 -3.1129838792119902e-01 43 1.0285546908996406e+00 -4.6957881003895379e+00 1.7273784019468774e-02 44 3.1944436557772691e+00 -3.5114991775842181e+00 1.8132214173995469e+00 45 -2.3485161709111262e+00 1.5760120206904780e+00 -2.8788633537567954e+00 46 -5.2653152582365426e-01 -1.4446191368204930e+00 4.9838195090350981e+00 47 2.6868585640903739e+00 1.7265316767888992e+00 7.6392468506300482e-01 48 1.2747899188181782e+00 -2.7670763770165285e-01 -8.9752819527847638e-02 49 -2.6996435637937308e+00 -4.1956451968554047e+00 -2.3350041480924268e+00 50 -5.6197993856796291e-01 2.6648857728410960e+00 -1.1952716416604021e+00 51 -2.0029715841449409e+00 2.0448853225242898e+00 3.7292313284873284e+00 52 4.7052456990574951e+00 -4.9522855831556436e+00 4.5257645077258681e+00 53 3.6332609816368979e+00 3.1007467579375110e+00 2.0930796308706414e+00 54 2.6042732306409517e+00 -3.2869087438083451e+00 -2.2112248989753125e+00 55 1.2186738350113355e+00 -3.0302157427484033e+00 -4.0989455583783956e+00 56 -5.0104589734434946e-01 -3.0330365981819263e-02 -1.8943149238143051e+00 57 -6.6665911733447908e-02 -8.4301867212566450e-01 -2.6020871941913154e-01 58 2.5380346573775858e+00 -8.7661228264214486e-01 1.4960768217200413e+00 59 2.9968798220086494e+00 2.5105114972286393e+00 -3.1785825283901530e+00 60 -2.9309240327015966e+00 -5.0196306109850655e+00 -2.7042001796731974e+00 61 -1.2139913595287466e+00 1.5502256830430707e+00 -1.1513544289412680e+00 62 -3.1661341866163668e+00 3.0572378789319057e+00 -2.1766321256993351e+00 63 2.4681627533803421e+00 -4.3463718591241030e+00 -2.6890657263468221e-01 64 2.9466851841874400e+00 3.1594069934522051e+00 5.2240357776040334e+00 run_vdwl: -278.64539237138 run_coul: 0 run_stress: ! |2- 3.2603718810965603e+01 3.5156988145665579e+01 3.7681890976318726e+01 -5.5775632087859073e+00 2.2840452275450104e+01 2.0531486195056812e+00 run_forces: ! |2 1 -5.5397306955905634e-01 2.5532121805668933e+00 1.0779428121145571e+00 2 -1.6205109647151392e+00 -1.0452678927072085e+00 -1.3123147689675791e+00 3 9.2492584410483392e-01 2.3258483169401423e-01 -8.7074914258129654e-01 4 -1.8809319959865389e+00 2.2889432632664413e+00 3.2415430923337407e-01 5 -1.8929830622204289e+00 -2.7856584709070237e-01 -1.3871794499142193e-03 6 2.6832146152631214e-02 3.1705576574942653e+00 1.2843474477053722e+00 7 -7.4098057776004567e-01 -7.4561069525239276e-01 3.0855025146293191e+00 8 2.9560919501422128e-01 7.9434657493317973e-01 -1.2758663869501270e+00 9 -4.3187667703244870e-01 -2.1894305992975136e+00 -1.8545629391445928e+00 10 1.1030480790250274e-01 -1.8828797400505597e+00 -2.5052292079229947e+00 11 2.5621539986299333e+00 -3.1047262882622508e+00 2.5939511966583892e+00 12 -4.6636574436680380e+00 -3.1353405533941459e+00 -2.2522344584108005e+00 13 -2.2531162730421139e-01 4.2000481115201795e+00 -1.1961646085016158e+00 14 -1.3679332950923977e+00 3.5129283143613512e+00 2.8193031191732498e-01 15 -3.1213951029651739e+00 3.9481419946547267e+00 -2.2067190999598374e+00 16 1.4984375278271820e+00 -4.0576209729337531e-01 5.0335590341302918e+00 17 1.9789497195844739e+00 2.5740016211163232e+00 -3.1419520414469448e+00 18 -4.1880096903474273e-01 2.5856719013810903e-01 3.0862486816165422e+00 19 -1.1131273417550649e+00 -2.5169340303232848e+00 -2.0252736699689511e-01 20 -5.0584845485949979e+00 4.4822360054849852e-02 7.8274242101248603e-01 21 1.8799822442531455e+00 8.6561357765736235e-01 -1.7960994606260285e+00 22 -4.0548484069165145e+00 3.2356894546081207e+00 -3.6478999893817523e+00 23 1.8742900336278192e+00 3.0198507422284568e+00 8.3337196377476008e-01 24 1.7077784543129124e+00 7.9568135448205268e-01 2.7897381771777905e+00 25 7.3084794943112108e-01 2.1842857042399189e-02 1.3295697271823153e+00 26 1.2343345472846939e-01 -2.9263233644700481e-01 1.0697468816570765e+00 27 2.0657370541600910e+00 2.0103654000545167e-02 1.4591662468309909e+00 28 5.3872046657870243e-01 1.9102787172287403e+00 3.3715130661571759e+00 29 -2.8856028875180844e+00 9.0351646942263053e-01 -1.2676274670625387e+00 30 -1.4084547025716105e+00 8.2324986888554441e-01 -8.2858137093834827e-01 31 -1.3279936146893441e+00 1.4477088194222376e+00 -1.2765091390576577e-01 32 -2.6380662103899648e+00 6.8724849661915322e-01 -7.9931239141381738e-01 33 3.7895183341746748e+00 -1.9566198887983730e+00 2.2505126540203988e+00 34 8.5883652728199689e-01 -5.3566728436796218e-02 3.9237705744395335e-02 35 1.1644578963583530e+00 2.7144660881885407e-01 2.4026536195925643e+00 36 -5.3048368793908085e-01 -2.4758426990856779e+00 -3.0463539756172289e-02 37 -1.6654318534959174e+00 1.1930142332191604e+00 -1.8603517597249892e+00 38 -8.9081952354286464e-01 -2.9114390049618688e-01 6.8706642209427693e-01 39 2.6056927414132929e+00 -1.1478222801590530e+00 -3.2064461264819064e+00 40 3.7452234011856818e+00 -1.6143442144484257e+00 -1.9653540040056641e+00 41 -1.5227324691871935e-02 -8.9734904260981285e-01 -8.3345326021675170e-01 42 -3.2399160547926873e+00 -1.2271836120192232e+00 -2.0534738572382941e-01 43 9.0052122056985695e-01 -4.2424836367875995e+00 -9.3139821069259665e-02 44 2.7878561135455322e+00 -3.0928968455175889e+00 1.5322877363035767e+00 45 -2.1040990928666767e+00 1.2877395979091484e+00 -2.5402153820887490e+00 46 -2.8057693869514200e-01 -1.2582731837723404e+00 4.4490871461839268e+00 47 2.5104050907433013e+00 1.5895434963732580e+00 5.6184826880643790e-01 48 1.2692907009127792e+00 -3.0712740683597839e-01 -9.5770674686733281e-02 49 -2.3261423089284090e+00 -3.7378754972534836e+00 -1.8872334371865680e+00 50 -5.8081173869631009e-01 2.5496046956213245e+00 -1.1433307738006722e+00 51 -1.6449177803323278e+00 1.6149408965826320e+00 3.4135148274579401e+00 52 3.8302890563828664e+00 -4.0488676686085610e+00 3.4764387160426482e+00 53 3.2036103752554803e+00 2.6792299550456202e+00 1.6508090953042884e+00 54 2.3261285765448347e+00 -3.0155250108799159e+00 -1.8972572016801941e+00 55 8.2522866651108195e-01 -2.6052530646882328e+00 -3.6486212989846201e+00 56 -4.1222748994070124e-01 -9.0889178078118249e-02 -1.7263415682221259e+00 57 -5.6265630303914287e-02 -7.9967585610695224e-01 -2.6228933098085871e-01 58 2.4498430827774502e+00 -7.4597039405006582e-01 1.3844040814812364e+00 59 2.5126209260371275e+00 2.1135650148148510e+00 -2.8984636887562001e+00 60 -2.3478919343951086e+00 -4.2888509317848458e+00 -2.0619124848417005e+00 61 -1.2028214481978468e+00 1.4703329239436540e+00 -1.1112072076318062e+00 62 -2.9560311639616308e+00 2.8122848350725427e+00 -1.9886316384994360e+00 63 2.2315862818463441e+00 -3.8949051147749056e+00 5.3755961210724124e-03 64 2.3294845807056084e+00 2.4989758665119504e+00 4.4859887170485715e+00 ...
unittest/force-styles/tests/manybody-pair-comb3.yaml 0 → 100644 +155 −0 File added.Preview size limit exceeded, changes collapsed. Show changes
