From 43171052d58365d47e65e85eb4ec2a0f998d33e8 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 29 May 2020 23:46:37 -0400 Subject: [PATCH 01/21] fix multiple bugs in pair style tester for Pair::single() --- unittest/force-styles/pair_style.cpp | 13 +++++++------ 1 file changed, 7 insertions(+), 6 deletions(-) diff --git a/unittest/force-styles/pair_style.cpp b/unittest/force-styles/pair_style.cpp index 7849fb593f..daf8471837 100644 --- a/unittest/force-styles/pair_style.cpp +++ b/unittest/force-styles/pair_style.cpp @@ -1148,9 +1148,10 @@ TEST(PairStyle, single) { // create (only) two atoms command("mass * 1.0"); command("create_atoms 1 single 0.0 -0.75 0.4 units box"); - command("create_atoms 2 single 0.5 0.25 -0.1 units box"); + command("create_atoms 2 single 1.5 0.25 -0.1 units box"); command("set atom 1 charge -0.5"); command("set atom 2 charge 0.5"); + command("special_bonds lj/coul 1.0 1.0 1.0"); if (molecular) { command("create_bonds single/bond 1 1 2"); @@ -1181,7 +1182,7 @@ TEST(PairStyle, single) { ErrorStats stats; epair[0] = pair->eng_vdwl + pair->eng_coul; - esngl[0] = pair->single(idx1, idx2, 1, 2, rsq, splj, spcl, fsingle); + esngl[0] = pair->single(idx1, idx2, 1, 2, rsq, spcl, splj, fsingle); EXPECT_FP_LE_WITH_EPS(f[idx1][0],-fsingle*delx, epsilon); EXPECT_FP_LE_WITH_EPS(f[idx1][1],-fsingle*dely, epsilon); EXPECT_FP_LE_WITH_EPS(f[idx1][2],-fsingle*delz, epsilon); @@ -1190,7 +1191,7 @@ TEST(PairStyle, single) { EXPECT_FP_LE_WITH_EPS(f[idx2][2], fsingle*delz, epsilon); if (!verbose) ::testing::internal::CaptureStdout(); - command("displace_atoms all random 1.0 1.0 1.0 723456"); + command("displace_atoms all random 0.5 0.5 0.5 723456"); command("run 0 post no"); if (!verbose) ::testing::internal::GetCapturedStdout(); @@ -1205,7 +1206,7 @@ TEST(PairStyle, single) { fsingle = 0.0; epair[1] = pair->eng_vdwl + pair->eng_coul; - esngl[1] = pair->single(idx1, idx2, 1, 2, rsq, splj, spcl, fsingle); + esngl[1] = pair->single(idx1, idx2, 1, 2, rsq, spcl, splj, fsingle); EXPECT_FP_LE_WITH_EPS(f[idx1][0],-fsingle*delx, epsilon); EXPECT_FP_LE_WITH_EPS(f[idx1][1],-fsingle*dely, epsilon); EXPECT_FP_LE_WITH_EPS(f[idx1][2],-fsingle*delz, epsilon); @@ -1229,7 +1230,7 @@ TEST(PairStyle, single) { fsingle = 0.0; epair[2] = pair->eng_vdwl + pair->eng_coul; - esngl[2] = pair->single(idx1, idx2, 1, 2, rsq, splj, spcl, fsingle); + esngl[2] = pair->single(idx1, idx2, 1, 2, rsq, spcl, splj, fsingle); EXPECT_FP_LE_WITH_EPS(f[idx1][0],-fsingle*delx, epsilon); EXPECT_FP_LE_WITH_EPS(f[idx1][1],-fsingle*dely, epsilon); EXPECT_FP_LE_WITH_EPS(f[idx1][2],-fsingle*delz, epsilon); @@ -1253,7 +1254,7 @@ TEST(PairStyle, single) { fsingle = 0.0; epair[3] = pair->eng_vdwl + pair->eng_coul; - esngl[3] = pair->single(idx1, idx2, 1, 2, rsq, splj, spcl, fsingle); + esngl[3] = pair->single(idx1, idx2, 1, 2, rsq, spcl, splj, fsingle); EXPECT_FP_LE_WITH_EPS(f[idx1][0],-fsingle*delx, epsilon); EXPECT_FP_LE_WITH_EPS(f[idx1][1],-fsingle*dely, epsilon); EXPECT_FP_LE_WITH_EPS(f[idx1][2],-fsingle*delz, epsilon); From 1ec179e80a4e08a4befd2fa5087646d57d7a6ec6 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 29 May 2020 23:47:15 -0400 Subject: [PATCH 02/21] add a few more test inputs --- .../force-styles/tests/atomic-pair-beck.yaml | 89 ++++++++++++++++++ .../tests/mol-pair-lj_gromacs.yaml | 90 +++++++++++++++++++ .../mol-pair-lj_gromacs_coul_gromacs.yaml | 90 +++++++++++++++++++ 3 files changed, 269 insertions(+) create mode 100644 unittest/force-styles/tests/atomic-pair-beck.yaml create mode 100644 unittest/force-styles/tests/mol-pair-lj_gromacs.yaml create mode 100644 unittest/force-styles/tests/mol-pair-lj_gromacs_coul_gromacs.yaml diff --git a/unittest/force-styles/tests/atomic-pair-beck.yaml b/unittest/force-styles/tests/atomic-pair-beck.yaml new file mode 100644 index 0000000000..1155cb6282 --- /dev/null +++ b/unittest/force-styles/tests/atomic-pair-beck.yaml @@ -0,0 +1,89 @@ +--- +lammps_version: 5 May 2020 +date_generated: Fri May 29 23:03:56 202 +epsilon: 5e-13 +prerequisites: ! | + pair beck +pre_commands: ! "" +post_commands: ! "" +input_file: in.metal +pair_style: beck 8.0 +pair_coeff: ! | + * * 399.671876712 0.0000867636112694 0.675 4.390 0.0003746 +extract: ! "" +natoms: 32 +init_vdwl: 1.66849238207407 +init_coul: 0 +init_stress: ! |2- + 6.1946492027972404e+00 6.0610401681504031e+00 5.8874026063063027e+00 2.0726580449163334e-01 -2.1210358381150402e-02 -8.9415206710373632e-02 +init_forces: ! |2 + 1 1.3461900394737727e-02 6.5533756999997514e-02 1.4237872442993231e-02 + 2 -2.2001295058229293e-02 -7.7577892675173676e-02 4.8895381504244245e-02 + 3 -3.8355321310590842e-02 1.8998901369582208e-01 -4.8534413845491987e-02 + 4 2.0908397403653120e-02 -9.9066133471829507e-03 -5.2618404621888791e-02 + 5 5.6008413285742943e-02 1.4266663676059177e-01 3.5487860003475480e-02 + 6 4.1552391315214640e-02 2.9642295818965540e-02 -6.9640527313145524e-03 + 7 -6.4155546338495531e-02 8.9301753662287431e-02 -1.0225594492251038e-02 + 8 -6.8587454530339181e-02 -6.0829072460699019e-02 4.4680192372352157e-02 + 9 1.4366068084628779e-02 -5.5192739062379342e-02 -2.8199665426874354e-02 + 10 -3.2697020137945426e-02 -1.4472840833849865e-01 -1.1516072301151395e-01 + 11 -4.0401272775621749e-02 -5.0402863652537766e-02 4.2969197955886877e-02 + 12 3.0908680522400853e-02 -8.8120244682990290e-02 -3.9791730348124072e-03 + 13 -1.8590573722270808e-02 2.4570208793050888e-02 -4.7073683796082830e-02 + 14 5.6668375025959478e-02 -1.8707912728432311e-02 7.0129358554758631e-02 + 15 -3.1927218888703902e-02 3.1638289816481119e-02 -2.8162305616276015e-02 + 16 1.1004228662297498e-01 -9.1784877039153903e-02 3.7455203521200797e-02 + 17 4.3874110245807819e-02 1.3058123196818050e-01 -1.6078473769521027e-03 + 18 -1.4775127341828609e-01 -3.5651204509355827e-02 -7.0713632767376855e-02 + 19 -1.5579381030276077e-01 -8.1556836651658929e-02 3.7492096273267952e-02 + 20 2.4262148379494725e-02 1.9762082263477969e-02 -3.4093995578969472e-02 + 21 1.6276229496394426e-01 5.0791551806626443e-02 4.3245302504611970e-03 + 22 2.9902892016107122e-03 -8.1966958497093984e-02 -1.1772409284568715e-02 + 23 4.6987757456384310e-02 1.2308546678645645e-01 -8.0566592858748287e-02 + 24 1.2795842643544919e-01 9.4726039728295089e-02 8.3748527603806494e-02 + 25 6.9925312569454001e-02 4.2197723376563032e-03 -4.6744098396536010e-02 + 26 -5.1856965454314494e-02 -1.5105237093212906e-01 1.2862892457220249e-01 + 27 4.6163842770781172e-02 -4.7145325061707204e-03 -2.0770804982978008e-04 + 28 1.1137380521941312e-02 5.7570784613877449e-02 7.3702490118429637e-02 + 29 4.8892659559179465e-02 1.0734409875108311e-01 -3.2134989283157988e-03 + 30 -4.2587399053040723e-02 -3.0047441564997463e-02 -8.4420708024142574e-02 + 31 -2.0646215864156710e-02 -1.1590109109011101e-01 7.4785523155347783e-02 + 32 -1.9351936790460383e-01 -6.3281924064284692e-02 -2.2278650486481616e-02 +run_vdwl: 1.66727313959022 +run_coul: 0 +run_stress: ! |2- + 6.1925536052639654e+00 6.0572952427592908e+00 5.8826299176822126e+00 2.0544339243117685e-01 -2.2313076013814197e-02 -9.0766973890911720e-02 +run_forces: ! |2 + 1 1.0239633039926725e-02 6.5143827450340364e-02 1.3356826483242093e-02 + 2 -2.2314719471620656e-02 -7.7524048072324103e-02 4.8999120956964244e-02 + 3 -3.9043356167461310e-02 1.8727112838178461e-01 -5.0358319798713573e-02 + 4 2.1555032357536419e-02 -9.6560594717705842e-03 -5.2219716189557459e-02 + 5 5.5684800051774425e-02 1.4098076904655099e-01 3.6430385066003400e-02 + 6 4.2103920880822591e-02 2.9054969006626474e-02 -8.0777612688504273e-03 + 7 -6.4964007845713198e-02 9.0824767968312611e-02 -1.1492723622049571e-02 + 8 -6.9887913442026883e-02 -6.1361833172215080e-02 4.5061146458178193e-02 + 9 1.5493100590754061e-02 -5.6306897489850329e-02 -2.9234346430697500e-02 + 10 -3.0007119247408176e-02 -1.4355108862388466e-01 -1.1246502108073943e-01 + 11 -4.0156583919137311e-02 -5.1238608597329385e-02 4.2111943233834694e-02 + 12 3.2215137822304681e-02 -8.8013573252647803e-02 -4.0049313931954829e-03 + 13 -1.9322692597672969e-02 2.3710729929784284e-02 -4.6453771737164938e-02 + 14 5.7508119494667061e-02 -1.5717550633209541e-02 6.8891636737719267e-02 + 15 -3.1551853669997326e-02 3.2002272431756511e-02 -2.7508264035627245e-02 + 16 1.0688913507194681e-01 -9.0842064004416773e-02 3.6419114836833077e-02 + 17 4.4576981542844771e-02 1.3022472735575572e-01 -7.5802578101500360e-04 + 18 -1.4789240022198286e-01 -3.4554799550127843e-02 -7.1472575936121843e-02 + 19 -1.5516657001979403e-01 -8.1733453439229858e-02 3.6527707276003518e-02 + 20 2.3565107656625076e-02 2.0131835166166397e-02 -3.4090223526710393e-02 + 21 1.6266310464239428e-01 4.8905845528845679e-02 4.9357147579654733e-03 + 22 3.9108118507976131e-03 -8.1159765340878515e-02 -1.0833146931204877e-02 + 23 4.9862133468538940e-02 1.2418637390189499e-01 -7.7818397268800285e-02 + 24 1.2773306915414476e-01 9.4426377034667608e-02 8.4499929493330947e-02 + 25 7.0365782722834294e-02 4.4772437383421562e-03 -4.6793954837637514e-02 + 26 -5.0367468327228382e-02 -1.4927976328251297e-01 1.2849283650241430e-01 + 27 4.6468158313960936e-02 -4.1893768988097574e-03 -1.3381219210924535e-03 + 28 1.1447648870047913e-02 5.8175458417239131e-02 7.3359281810092353e-02 + 29 4.7807507958107280e-02 1.0732101464030744e-01 -1.9887006822288077e-03 + 30 -4.2515399306546596e-02 -2.9914522212438972e-02 -8.4055981768013960e-02 + 31 -2.1955842603439347e-02 -1.1661294560481096e-01 7.4709136906302168e-02 + 32 -1.9494325864999937e-01 -6.5180990351917406e-02 -2.2830796309462689e-02 +... diff --git a/unittest/force-styles/tests/mol-pair-lj_gromacs.yaml b/unittest/force-styles/tests/mol-pair-lj_gromacs.yaml new file mode 100644 index 0000000000..96ed4e24f3 --- /dev/null +++ b/unittest/force-styles/tests/mol-pair-lj_gromacs.yaml @@ -0,0 +1,90 @@ +--- +lammps_version: 5 May 2020 +date_generated: Fri May 29 16:56:24 202 +epsilon: 5e-14 +prerequisites: ! | + atom full + pair lj/gromacs +pre_commands: ! "" +post_commands: ! | + pair_modify mix arithmetic +input_file: in.fourmol +pair_style: lj/gromacs 7.0 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: ! "" +natoms: 29 +init_vdwl: 749.251137926933 +init_coul: 0 +init_stress: ! |2- + 2.1793860702765442e+03 2.1988973006739548e+03 4.6653997757046463e+03 -7.5956547840977657e+02 2.4751222555462579e+01 6.6652036392888783e+02 +init_forces: ! |2 + 21 -7.1566111224941466e+01 -8.1615827868082974e+01 2.2589571836321912e+02 + 22 -1.0808840768280938e+02 -2.6193799457291625e+01 -1.6957912850017635e+02 + 23 1.7964463869979215e+02 1.0782102703536296e+02 -5.6305812800990886e+01 + 19 3.1550999538731934e-04 -2.3547436076981214e-04 1.7446585950403025e-03 + 18 -1.8906384130316218e-02 -3.3289903319877120e-02 3.1002159524994338e-02 + 20 -9.9838046573368978e-04 -1.0247297702073541e-03 3.7554152920346243e-04 + 28 -1.8041315712092242e+02 7.7534077323673401e+01 -1.2206962346673878e+02 + 4 -7.8711096705734178e+00 2.1350518625352004e+00 -5.5954532185292409e+00 + 10 5.3118875219106906e+02 -6.1040990846582008e+02 -1.8355872692632030e+02 + 11 -2.3530157705659089e+00 -5.9077647630874743e+00 -9.6590731306483839e+00 + 12 1.7527175533257864e+01 1.0633135125931815e+01 -7.9254547977128738e+00 + 14 -3.3852681640762352e+00 6.8636522241558806e-01 -8.7507232324127902e+00 + 3 -1.3528903744071795e+02 -3.8704313350789641e+02 -1.4568978426110141e+02 + 6 -8.3190665577017865e+02 9.6394165359849262e+02 1.1509101493138858e+03 + 7 5.8203416066086497e+01 -3.3609013622066345e+02 -1.7179626006589660e+03 + 15 -2.0454548597533184e-01 8.4846210333850411e+00 3.0131584888936684e+00 + 8 1.4451392646293456e+02 -1.0927476052490434e+02 3.9990594285329479e+02 + 9 7.9156945283109010e+01 8.5273009784086454e+01 3.5032175698457490e+02 + 16 4.6326331470737182e+02 -3.3087730575251749e+02 -1.1893030172945128e+03 + 17 -4.5334322060638561e+02 3.1554297967903818e+02 1.2058423415750960e+03 + 5 -2.5176757267276133e+00 -4.0521510680612858e+00 1.2152704057983797e+01 + 13 8.0986467977388905e+00 -3.2098054691860876e+00 -1.4896764422516037e-01 + 2 1.5828554633239543e+02 1.3025008851080227e+02 -1.8629682361873012e+02 + 1 -2.3333371439495661e+01 2.6994575219508323e+02 3.3272825313673854e+02 + 27 5.1810361121351349e+01 -2.2705479029845463e+02 9.0849203605408761e+01 + 29 1.2861062995923899e+02 1.4952717734503142e+02 3.1216039459072466e+01 + 24 3.6591426187016836e+01 -2.1181596907066427e+02 1.1218306307928425e+02 + 25 -1.4851496071422233e+02 2.3907129289749438e+01 -1.2485640694330584e+02 + 26 1.1191134673083012e+02 1.8789783456849366e+02 1.2650143217269781e+01 +run_vdwl: 146.15575719602 +run_coul: 0 +run_stress: ! |2- + 6.2608035182867502e+02 6.7186461286200517e+02 4.8484847453761853e+02 -3.1994914560659902e+02 -2.8454770801518002e+01 1.2292146057509750e+02 +run_forces: ! |2 + 21 -9.9359866079055514e+00 -1.2018044268816880e+01 3.8871033597676345e+01 + 22 -1.8317759455531416e+01 -4.4399925525744806e+00 -2.9440613291059400e+01 + 23 2.8242488788859244e+01 1.6470730203128170e+01 -9.4179961635146547e+00 + 19 2.5237035695420342e-04 -2.3897699023843862e-04 1.6765558437881385e-03 + 18 -1.8105964829099427e-02 -3.1466548764589292e-02 2.9611748980726414e-02 + 20 -8.8360803344684634e-04 -9.1649277814230036e-04 3.6622203059894030e-04 + 28 -2.5472491462737928e+01 1.1754687221646966e+01 -1.7174776671148638e+01 + 4 -8.6006926302907907e+00 3.1744204069114930e+00 -6.2092172936082353e+00 + 10 6.4812482412786068e+01 -7.6374988223988879e+01 -7.5660088701897905e+01 + 11 -6.2988689831808973e+00 -8.0952577500251213e+00 -1.6391411468971999e+01 + 12 1.4369447518025066e+01 1.2193303985668861e+01 -8.2528018928818252e+00 + 14 -2.7952390796961164e+00 4.3888836965868994e-01 -7.1101044440471428e+00 + 3 -2.4823736955439679e+02 1.0508781293562058e+02 8.6172402565047776e+01 + 6 1.1683402205982716e+02 -9.8726785920479415e+01 -1.4208741138786152e+02 + 7 3.8041576190481150e+00 -1.0704953181094805e+01 -4.2399881130260994e+01 + 15 -3.9779450267415739e-01 8.1106062400072290e+00 3.0711091987572563e+00 + 8 -1.9935816728655603e+01 1.9886802961162925e+01 5.5348113833615706e+01 + 9 1.1205804474540194e+01 1.3198927882661575e+01 4.9879830767324208e+01 + 16 5.2787469620402128e+01 -6.7733542160278702e+01 1.5088305226468673e+01 + 17 -1.4633172229966092e+01 1.0014125748924098e+01 4.0800214563713354e+01 + 5 -1.7308376011665407e+00 -2.5575751500351536e+00 1.0273464100488859e+01 + 13 7.3377131420587967e+00 -2.7954994026129980e+00 -1.0299429376473945e-01 + 2 1.8550229074295306e+01 1.4016240276207807e+01 -2.2757526592444570e+01 + 1 1.2964048166307254e+01 8.0892504914468461e+01 6.0323138623572646e+01 + 27 3.4724766463282917e+00 -3.8995419418540514e+01 1.1703248881149843e+01 + 29 2.2007769118978800e+01 2.7247221587063649e+01 5.4673542804259307e+00 + 24 1.2413323041041599e+01 -3.6423443806571285e+01 2.3794728955241478e+01 + 25 -3.0031401614640423e+01 5.3796404363583212e+00 -2.5778429343614480e+01 + 26 1.7604735970849916e+01 3.1032210684062360e+01 1.9586535547389803e+00 +... diff --git a/unittest/force-styles/tests/mol-pair-lj_gromacs_coul_gromacs.yaml b/unittest/force-styles/tests/mol-pair-lj_gromacs_coul_gromacs.yaml new file mode 100644 index 0000000000..d072bdc56d --- /dev/null +++ b/unittest/force-styles/tests/mol-pair-lj_gromacs_coul_gromacs.yaml @@ -0,0 +1,90 @@ +--- +lammps_version: 5 May 2020 +date_generated: Fri May 29 23:00:17 202 +epsilon: 5e-14 +prerequisites: ! | + atom full + pair lj/gromacs/coul/gromacs +pre_commands: ! "" +post_commands: ! | + pair_modify mix arithmetic +input_file: in.fourmol +pair_style: lj/gromacs/coul/gromacs 7.0 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: ! "" +natoms: 29 +init_vdwl: 749.251137926933 +init_coul: -94.9886402094888 +init_stress: ! |2- + 2.1552561531218485e+03 2.1550255017432773e+03 4.6249224326075973e+03 -7.5359058306584893e+02 1.7747577837935879e+01 6.7153011411602813e+02 +init_forces: ! |2 + 21 -6.9216801107529506e+01 -7.7540425740314305e+01 2.1556702302226054e+02 + 22 -1.0638935735173213e+02 -2.6270893015502544e+01 -1.6297592475219733e+02 + 23 1.7499638826838913e+02 1.0435702176947638e+02 -5.2085454299464210e+01 + 19 1.5901967579483638e+00 -1.2252505432489043e+00 5.9348510556003458e+00 + 18 1.3198601303612076e+00 6.3729237492223865e+00 -9.7031056018612176e+00 + 20 -3.1764300504932810e+00 -4.1816263924393864e+00 4.5950672663569696e+00 + 28 -1.7529561093172813e+02 7.2824409510325737e+01 -1.1821767641024830e+02 + 4 -7.8195539839911401e+00 2.1451967639942007e+00 -5.9041143405357257e+00 + 10 5.3089511229362836e+02 -6.0998478570024906e+02 -1.8376190076903140e+02 + 11 -3.3238151558098248e+00 -4.6622820412480737e+00 -1.0103869960811206e+01 + 12 2.0852131158021709e+01 9.8436645223302115e+00 -6.6236969819772060e+00 + 14 -4.5407369802833024e+00 1.2542329727829518e+00 -8.8243401990041868e+00 + 3 -1.3530454726581058e+02 -3.8712939842519984e+02 -1.4565941668340852e+02 + 6 -8.2984753171651244e+02 9.6016320279506215e+02 1.1479161709711789e+03 + 7 5.7790982692984755e+01 -3.3549002025538402e+02 -1.7142784722881597e+03 + 15 9.4399958785642155e-02 8.4261817895351943e+00 1.9685504399990159e+00 + 8 1.4280513665193016e+02 -1.0509295266700725e+02 4.0233496556664352e+02 + 9 8.0984846358577755e+01 7.9600519879362793e+01 3.5197302607973376e+02 + 16 4.6221413953962661e+02 -3.3100415606026348e+02 -1.1865818790383155e+03 + 17 -4.5573958432062608e+02 3.2078844526438775e+02 1.1988062651520911e+03 + 5 -2.9163954622631838e+00 -3.3469203159121546e+00 1.2074681739960770e+01 + 13 8.0016196813840050e+00 -3.0548108866452219e+00 -3.3344546260108471e-01 + 2 1.5827172078122189e+02 1.2722226878839314e+02 -1.8784141436248217e+02 + 1 -2.1237559496910045e+01 2.6925994468916957e+02 3.3336901232630009e+02 + 27 4.8633559941452859e+01 -2.1563836677030434e+02 8.6569402670577887e+01 + 29 1.2695735068811611e+02 1.4275665966842291e+02 3.1866592810219235e+01 + 24 3.4720244901083518e+01 -2.0076355780992097e+02 1.0771713240706835e+02 + 25 -1.4503795822090635e+02 2.0526762169051700e+01 -1.2092011583004250e+02 + 26 1.0971819224108398e+02 1.7984401229212241e+02 1.3122085472149342e+01 +run_vdwl: 147.106223505251 +run_coul: -88.0181496295026 +run_stress: ! |2- + 6.0473673500614530e+02 6.2468290742213208e+02 4.5723269818457078e+02 -3.0636033356604156e+02 -2.7697660163542309e+01 1.2424596365996064e+02 +run_forces: ! |2 + 21 -9.2996435734693979e+00 -9.7112803360741147e+00 3.4275230308096020e+01 + 22 -1.8328831615598830e+01 -4.5784962683180899e+00 -2.6511981530769187e+01 + 23 2.6350733448566761e+01 1.5314306924839622e+01 -6.7524710023215677e+00 + 19 2.0659518977595299e+00 -1.5604856358322019e+00 5.5957940240817141e+00 + 18 2.2116782957255141e-01 6.8668483269884364e+00 -7.9775022652038485e+00 + 20 -2.9208126649228521e+00 -4.1104827973220139e+00 3.6726287424252271e+00 + 28 -2.3515150345794389e+01 8.8574909946771463e+00 -1.5691635313340278e+01 + 4 -8.7492567283090263e+00 3.2826600712649410e+00 -6.5529992331834324e+00 + 10 6.4056301224226530e+01 -7.5497227469537208e+01 -7.5488789359613989e+01 + 11 -7.4130718443226131e+00 -6.6926501053343390e+00 -1.7013146563054732e+01 + 12 1.7823653418358468e+01 1.1384723402053535e+01 -6.7994740155030762e+00 + 14 -4.3211606596874050e+00 1.0459777790671654e+00 -7.1177090446032070e+00 + 3 -2.4589142354441532e+02 1.0308967796017140e+02 8.4915025450855552e+01 + 6 1.1601659265069097e+02 -9.9548533013862013e+01 -1.4186378024518066e+02 + 7 3.8305696134925711e+00 -1.0848631948937308e+01 -4.2030935219195563e+01 + 15 -2.8522141189532446e-01 7.8447367612325438e+00 1.9580561988106853e+00 + 8 -2.0151208426198728e+01 2.2723632239461111e+01 5.6642537901157702e+01 + 9 1.3841034325332599e+01 6.0239966665819278e+00 5.3329932980427941e+01 + 16 5.2328744483151631e+01 -6.7952312359117400e+01 1.4731525384678141e+01 + 17 -1.8341951384201863e+01 1.6737505351966501e+01 3.6796280312203002e+01 + 5 -2.2205547755496640e+00 -1.8705786897575125e+00 1.0433248492709971e+01 + 13 7.2933361929821308e+00 -2.5792036639391167e+00 -4.0831889828000661e-01 + 2 1.9597653216372638e+01 1.1990817387976653e+01 -2.5458994025283527e+01 + 1 1.4638986050558614e+01 7.9003500887296738e+01 6.1783710067766307e+01 + 27 1.0626051530702441e+00 -3.2326397779922907e+01 9.4000010798252909e+00 + 29 2.3208115385261358e+01 2.3808036015088103e+01 6.4468020318486037e+00 + 24 1.0934877607047740e+01 -3.0753036692271866e+01 2.1479344426514839e+01 + 25 -2.9420615617561008e+01 3.0786845149171138e+00 -2.4386104157423823e+01 + 26 1.7588580095482119e+01 2.6976721476643121e+01 2.5937234715558533e+00 +... From 4c0ce402c1cf001dcff2bc3ba91926995a5a507b Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 30 May 2020 10:23:25 -0400 Subject: [PATCH 03/21] fix bug in bond style gromos/omp --- src/USER-OMP/bond_gromos_omp.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/USER-OMP/bond_gromos_omp.cpp b/src/USER-OMP/bond_gromos_omp.cpp index e5eebfebfc..d4d2d25601 100644 --- a/src/USER-OMP/bond_gromos_omp.cpp +++ b/src/USER-OMP/bond_gromos_omp.cpp @@ -103,7 +103,7 @@ void BondGromosOMP::eval(int nfrom, int nto, ThrData * const thr) fbond = -4.0 * kdr; - if (EFLAG) ebond = kdr; + if (EFLAG) ebond = kdr*dr; // apply force to each of 2 atoms From 1452e6dfcaecc43f8c1daae09c87067d1f5da4ab Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 30 May 2020 10:23:52 -0400 Subject: [PATCH 04/21] reduce displacements in single test for pair styles --- unittest/force-styles/pair_style.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/unittest/force-styles/pair_style.cpp b/unittest/force-styles/pair_style.cpp index daf8471837..42ed88edb0 100644 --- a/unittest/force-styles/pair_style.cpp +++ b/unittest/force-styles/pair_style.cpp @@ -1215,7 +1215,7 @@ TEST(PairStyle, single) { EXPECT_FP_LE_WITH_EPS(f[idx2][2], fsingle*delz, epsilon); if (!verbose) ::testing::internal::CaptureStdout(); - command("displace_atoms all random 1.0 1.0 1.0 3456963"); + command("displace_atoms all random 0.5 0.5 0.5 3456963"); command("run 0 post no"); if (!verbose) ::testing::internal::GetCapturedStdout(); From e32409d32ce52005624cb18c39dbeb23ac02d8f2 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 30 May 2020 10:44:40 -0400 Subject: [PATCH 05/21] add tests for most bond styles except FENE type bonds --- unittest/force-styles/tests/bond-gromos.yaml | 89 + .../tests/bond-harmonic_shift.yaml | 87 + .../tests/bond-harmonic_shift_cut.yaml | 87 + unittest/force-styles/tests/bond-mm3.yaml | 87 + .../force-styles/tests/bond-nonlinear.yaml | 87 + .../force-styles/tests/bond-table_linear.yaml | 87 + .../force-styles/tests/bond-table_spline.yaml | 87 + unittest/force-styles/tests/bond_table.txt | 5025 +++++++++++++++++ 8 files changed, 5636 insertions(+) create mode 100644 unittest/force-styles/tests/bond-gromos.yaml create mode 100644 unittest/force-styles/tests/bond-harmonic_shift.yaml create mode 100644 unittest/force-styles/tests/bond-harmonic_shift_cut.yaml create mode 100644 unittest/force-styles/tests/bond-mm3.yaml create mode 100644 unittest/force-styles/tests/bond-nonlinear.yaml create mode 100644 unittest/force-styles/tests/bond-table_linear.yaml create mode 100644 unittest/force-styles/tests/bond-table_spline.yaml create mode 100644 unittest/force-styles/tests/bond_table.txt diff --git a/unittest/force-styles/tests/bond-gromos.yaml b/unittest/force-styles/tests/bond-gromos.yaml new file mode 100644 index 0000000000..ce067b0e04 --- /dev/null +++ b/unittest/force-styles/tests/bond-gromos.yaml @@ -0,0 +1,89 @@ +--- +lammps_version: 5 May 2020 +date_generated: Sat May 30 10:19:53 202 +epsilon: 2.5e-13 +prerequisites: ! | + atom full + bond gromos +pre_commands: ! "" +post_commands: ! "" +input_file: in.fourmol +bond_style: gromos +bond_coeff: ! | + 1 250.0 1.5 + 2 300.0 1.1 + 3 350.0 1.3 + 4 650.0 1.2 + 5 450.0 1.0 +equilibrium: 1.5 1.1 1.3 1.2 1 +extract: ! | + kappa 1 + r0 1 +natoms: 29 +init_energy: 33.7093041764133 +init_stress: ! |- + -4.9434621198085694e+02 -8.4488926562658799e+02 -5.9511281447935380e+02 4.2664504799973329e+01 1.0460761950422788e+02 -3.0526296320246485e+02 +init_forces: ! |2 + 21 -6.2995277786506350e+00 2.3659979636522017e+00 -3.0358871093633212e+01 + 22 1.7177417753800956e+01 4.1627846281963601e+00 2.6949454185660340e+01 + 23 -1.0877889975150321e+01 -6.5287825918485618e+00 3.4094169079728722e+00 + 19 5.2198656802002972e+01 3.3393870888352190e+01 6.3237137737040911e+01 + 18 -3.8062428849859124e+01 -1.8354342077704509e+01 -7.2772242621182528e+01 + 20 -1.4136227952143850e+01 -1.5039528810647681e+01 9.5351048841416191e+00 + 28 -3.5319623664811428e+00 1.5178762340275660e+00 -2.3897600089130737e+00 + 4 2.4306031541739500e+01 -6.8139448481289309e+00 1.7245753017925672e+01 + 10 6.2118678044585693e+01 -3.3367367396929183e+01 8.4522012862083628e+01 + 11 -1.7818228817372153e+00 -4.4137329984761839e+00 -7.2420467152139683e+00 + 12 1.5224938845640866e+01 6.1282959366358938e+00 -4.9676085232497265e+00 + 14 1.4807767155725426e+01 -3.0131842763558536e+00 3.8401310014474468e+01 + 3 2.9123301745445883e+02 1.4707574246206141e+02 -5.7348564668692788e+01 + 6 -2.6711242668976513e+02 2.5580853110777204e+02 5.7705301727499460e+01 + 7 -9.6018090540456513e-01 4.9250603799493691e+00 2.4571097766306973e+01 + 15 1.2940687866756468e+00 -4.9724110207753718e+01 -1.7719912135455040e+01 + 8 8.8330161212295181e+01 -8.3611681294281837e+01 2.9688059678547468e+01 + 9 2.9565819564033080e+00 3.1844201625973407e+00 1.3083899727648706e+01 + 16 -1.3092666946019418e+02 1.3712561750638866e+02 1.1374268152198681e+02 + 17 7.5734050702862135e+01 -5.2813661828152831e+01 -2.0092477917307502e+02 + 5 -5.9736431865662398e+00 -9.1798734328292184e+00 3.0502189952190211e+01 + 13 -5.6680879257268451e+01 2.2422370404811520e+01 1.0653211237391849e+00 + 2 -3.8756027458438091e+01 -3.1893219011238056e+01 4.5614739952588032e+01 + 1 -7.3813645861012702e+01 -3.0183926266607045e+02 -1.6793945612930409e+02 + 27 2.7144514843627896e+01 2.5934786050804597e+01 8.1210486636920063e+00 + 29 -2.3612552477146753e+01 -2.7452662284832162e+01 -5.7312886547789326e+00 + 24 -2.7173897863485422e+01 1.4173322191902688e+01 -2.6719617648889162e+01 + 25 3.2499389934583398e+01 -5.2319308439615719e+00 2.7321627108938777e+01 + 26 -5.3254920710979778e+00 -8.9413913479411171e+00 -6.0200946004961675e-01 +run_energy: 13.1412074484263 +run_stress: ! |- + -1.7712817307543553e+01 9.9186570536460863e+01 -6.3071147544166974e+00 1.4368089067985522e+02 -5.7606550682183347e+01 1.7616664326524693e+02 +run_forces: ! |2 + 21 4.7897081961244847e+00 -2.8605406833522649e+00 3.0977130920722566e+01 + 22 -1.7918556568867626e+01 -4.6703331955594800e+00 -2.7109680274275405e+01 + 23 1.3128848372743141e+01 7.5308738789117449e+00 -3.8674506464471587e+00 + 19 -4.6802962707189259e+01 -3.0934968064775745e+01 -5.4490895634844236e+01 + 18 4.1832430621016663e+01 2.5652919700358634e+01 5.7593570983602341e+01 + 20 4.9705320861725975e+00 5.2820483644171112e+00 -3.1026753487581034e+00 + 28 9.6689765005450079e-01 -4.0584177852906056e-01 6.4004063349765683e-01 + 4 3.2220343473495070e+01 -7.1247780002486332e+00 2.1731536625773387e+01 + 10 -1.3241772755205346e+01 4.4240282053918648e+01 -5.7649112996825494e+01 + 11 7.8455687422309293e+00 1.7885926170222699e+01 3.0155850164259085e+01 + 12 -4.6654648606411833e+01 -4.0116895201730856e+01 2.2679926982676456e+01 + 14 -5.6628883708684112e+00 9.8274362882734767e-01 -1.4665176688583914e+01 + 3 -1.0851737454072588e+02 -9.0099644358626705e+01 2.4440973419201697e+01 + 6 1.8698800274051098e+02 -1.8272129568660995e+02 -3.0136854879483039e+01 + 7 -8.3949405309403051e+00 2.6280971485228651e+01 1.0903590830506668e+02 + 15 -1.1971963532211141e+00 2.5586651427126576e+01 9.6559136667047980e+00 + 8 -1.2716234804514738e+02 1.0821158623332619e+02 -8.6908797762784417e+01 + 9 -3.9769735721222061e+00 -4.3749223075325601e+00 -1.8006043189314209e+01 + 16 6.4628431973822643e+01 -5.3166692485369012e+01 -1.3648600470560012e+02 + 17 -5.4692457715367922e+01 3.7446218114779235e+01 1.5336038102607316e+02 + 5 1.6306483804495421e+01 2.1846570781821811e+01 -6.6652071839457818e+01 + 13 2.8570434558709564e+01 -1.0627517074801393e+01 -4.4951531693236912e-01 + 2 1.2872154456647905e+01 1.1728309670913815e+01 -1.3646438316538653e+01 + 1 2.0069180740097899e+01 9.4022485548754133e+01 5.3539525505764772e+01 + 27 -2.4578079502596559e+01 -2.7430420037351322e+01 -6.9425626040261061e+00 + 29 2.3611181852542057e+01 2.7836261815880384e+01 6.3025219705284492e+00 + 24 2.9449876229838878e+01 -2.1491535239090361e+01 3.1513526914075225e+01 + 25 -3.9014446040695326e+01 5.4402718063693252e+00 -3.2922267227318770e+01 + 26 9.5645698108564474e+00 1.6051263432721036e+01 1.4087403132435443e+00 +... diff --git a/unittest/force-styles/tests/bond-harmonic_shift.yaml b/unittest/force-styles/tests/bond-harmonic_shift.yaml new file mode 100644 index 0000000000..0c8bf1b552 --- /dev/null +++ b/unittest/force-styles/tests/bond-harmonic_shift.yaml @@ -0,0 +1,87 @@ +--- +lammps_version: 5 May 2020 +date_generated: Sat May 30 10:25:16 202 +epsilon: 2.5e-13 +prerequisites: ! | + atom full + bond harmonic/shift +pre_commands: ! "" +post_commands: ! "" +input_file: in.fourmol +bond_style: harmonic/shift +bond_coeff: ! | + 1 250.0 1.5 0.3 + 2 300.0 1.1 0.2 + 3 350.0 1.3 0.3 + 4 650.0 1.2 0.2 + 5 450.0 1.0 0.0 +equilibrium: 1.5 1.1 1.3 1.2 1 +extract: ! "" +natoms: 29 +init_energy: -9395.51998238922 +init_stress: ! |- + -7.4157725479720014e+01 -1.0985432613306406e+02 -9.0786041395098124e+01 -1.2882237218533907e+01 3.8669006214694366e+00 -4.3423090375618628e+01 +init_forces: ! |2 + 21 -1.5332952658285048e+00 5.9630208068632040e-01 -7.4967230017303281e+00 + 22 4.2380253233105529e+00 1.0270453290850614e+00 6.6489894421385651e+00 + 23 -2.7047300574820481e+00 -1.6233474097713818e+00 8.4773355959176278e-01 + 19 1.2597490501067170e+01 8.0591915019111742e+00 1.5261489294231819e+01 + 18 -9.0963607969319646e+00 -4.3343406270234155e+00 -1.7623055551859267e+01 + 20 -3.5011297041352050e+00 -3.7248508748877587e+00 2.3615662576274494e+00 + 28 -8.8466157439236681e-01 3.8018717064230995e-01 -5.9857060538593476e-01 + 4 6.1130850140538895e+00 -1.7137402321788322e+00 4.3373906657249064e+00 + 10 3.5674913806075881e+00 -6.0828722901308918e-02 8.1185814129705243e+00 + 11 -4.5636332327534584e-01 -1.1304523473572239e+00 -1.8548445752633305e+00 + 12 8.0955995238561869e+00 5.7223807441992296e+00 -4.1798293189786984e+00 + 14 3.7063325857492910e+00 -7.5418953802275590e-01 9.6117142541018517e+00 + 3 2.5037344770339772e+01 3.4910360150409417e+01 -5.1162592281775616e+00 + 6 -2.4888407334367379e+01 2.2638827675677668e+01 -2.2389257308034871e+00 + 7 -1.6600535560497887e-01 8.5149204191370942e-01 4.2480888750665819e+00 + 15 3.2224380261183438e-01 -1.2382097860500101e+01 -4.4125412244471702e+00 + 8 1.3018665172824681e+01 -1.2902789438539877e+01 3.2406676637830003e+00 + 9 7.4343536239661590e-01 8.0072549738604493e-01 3.2899591078538779e+00 + 16 -1.6831242227552075e+01 1.5173590130313126e+01 2.7135709207754747e+01 + 17 1.2692419458756444e+01 -8.8511461205982513e+00 -3.3673381434835903e+01 + 5 -1.5475707880336416e+00 -2.3781976122110442e+00 7.9020953657255069e+00 + 13 -1.4063875655071746e+01 5.5635239501827547e+00 2.6433153496058226e-01 + 2 -9.4281609567839944e+00 -7.7586487054273015e+00 1.1096676787527940e+01 + 1 -5.9149914305071416e+00 -3.7728809612345245e+01 -2.7769433362963369e+01 + 27 6.6999960289138851e+00 6.3808952243186141e+00 2.0100808779497248e+00 + 29 -5.8153344545215182e+00 -6.7610823949609244e+00 -1.4115102725637900e+00 + 24 -6.6588083188726532e+00 3.5110922792825918e+00 -6.5625174267043489e+00 + 25 7.9844426562464141e+00 -1.2853795683286129e+00 6.7123710742192300e+00 + 26 -1.3256343373737607e+00 -2.2257127109539789e+00 -1.4985364751488087e-01 +run_energy: -9397.43390320649 +run_stress: ! 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| + atom full + bond harmonic/shift/cut +pre_commands: ! "" +post_commands: ! "" +input_file: in.fourmol +bond_style: harmonic/shift/cut +bond_coeff: ! | + 1 250.0 1.5 0.3 + 2 300.0 1.1 0.2 + 3 350.0 1.3 0.3 + 4 650.0 1.2 0.2 + 5 450.0 1.0 0.0 +equilibrium: 1.5 1.1 1.3 1.2 1 +extract: ! 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| + atom full + bond mm3 +pre_commands: ! "" +post_commands: ! "" +input_file: in.fourmol +bond_style: mm3 +bond_coeff: ! | + 1 250.0 1.5 + 2 300.0 1.1 + 3 350.0 1.3 + 4 650.0 1.2 + 5 450.0 1.0 +equilibrium: 1.5 1.1 1.3 1.2 1 +extract: ! 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| + atom full + bond nonlinear +pre_commands: ! "" +post_commands: ! "" +input_file: in.fourmol +bond_style: nonlinear +bond_coeff: ! | + 1 250.0 1.5 1.6 + 2 300.0 1.1 1.4 + 3 350.0 1.3 2.0 + 4 650.0 1.2 1.4 + 5 450.0 1.0 1.1 +equilibrium: 1.5 1.1 1.3 1.2 1 +extract: ! "" +natoms: 29 +init_energy: 1.94517280328209 +init_stress: ! |- + -4.6285156743941478e+01 -4.7612744010814460e+01 -5.4259238719546723e+01 -6.1403939411158568e+00 1.2501743297533752e-01 -1.4681360384097960e+01 +init_forces: ! |2 + 21 -1.2675894270973536e+00 4.9273132734229252e-01 -6.1963631191874207e+00 + 22 3.5029521927225251e+00 8.4890731250600238e-01 5.4957416175923797e+00 + 23 -2.2353627656251716e+00 -1.3416386398482949e+00 7.0062150159504100e-01 + 19 1.0420855616130657e+01 6.6666984997566789e+00 1.2624560138294289e+01 + 18 -7.5271727558284987e+00 -3.5881101455138715e+00 -1.4576394083518663e+01 + 20 -2.8936828603021589e+00 -3.0785883542428074e+00 1.9518339452243740e+00 + 28 -7.3112718591878911e-01 3.1420509745216413e-01 -4.9468774835180696e-01 + 4 2.5266037282126805e+00 -7.0830725400622274e-01 1.7926901722356485e+00 + 10 2.8674750156470861e+00 -1.2303836523494371e+00 3.9767025935469684e+00 + 11 -1.8860085646093602e-01 -4.6718101570842419e-01 -7.6654993435026531e-01 + 12 3.0582246711403358e+00 2.0893893741385194e+00 -1.5360165142638822e+00 + 14 1.5320026234856354e+00 -3.1174222067896146e-01 3.9729762812155718e+00 + 3 1.0006597566536476e+01 4.8144996974750836e+00 -6.2689819309509227e+00 + 6 -1.0662314743341112e+01 1.0050100763491988e+01 1.3364048366750527e+00 + 7 -8.4697571367648813e-02 4.3443964639661542e-01 2.1674168845988455e+00 + 15 1.3321501208544259e-01 -5.1187371262390782e+00 -1.8241366560905146e+00 + 8 2.8268081307196469e+00 -3.6878714411382587e+00 -1.0859064717246671e+00 + 9 6.1442445809006629e-01 6.6177283822537591e-01 2.7190411490046684e+00 + 16 -8.8106920783940001e+00 8.0783146433448412e+00 1.3514730527506519e+01 + 17 6.4810972875689732e+00 -4.5196378279564353e+00 -1.7194551581733872e+01 + 5 -6.3964116781261926e-01 -9.8295542260570690e-01 3.2660900212013262e+00 + 13 -5.8145858741705485e+00 2.3001901157790883e+00 1.0928555164844277e-01 + 2 -7.7961987512159485e+00 -6.4156697817989308e+00 9.1759037748844392e+00 + 1 3.9502825492764706e+00 -4.9862213363700576e+00 -1.3355098703403360e+01 + 27 5.5379883350610015e+00 5.2743959614633891e+00 1.6614192482961685e+00 + 29 -4.8068611491422129e+00 -5.5886010589155530e+00 -1.1667314999443616e+00 + 24 -5.5046199478770506e+00 2.9019939185041252e+00 -5.4248170427562510e+00 + 25 6.6002005697899735e+00 -1.0625366509009690e+00 5.5486647341682938e+00 + 26 -1.0955806219129229e+00 -1.8394572676031560e+00 -1.2384769141204263e-01 +run_energy: 1.60221401500865 +run_stress: ! |- + -1.7894426220952084e+01 -3.3728250509849055e+01 -3.8856295043767098e+01 2.1722529991079709e+00 1.5291493328513566e+01 -7.9128722449235616e+00 +run_forces: ! |2 + 21 -2.3649659661129725e+00 -1.5838854024290856e+00 2.0081259559550184e+00 + 22 -7.2228945076560236e-01 -1.8813954668238861e-01 -1.0930904016107921e+00 + 23 3.0872554168785746e+00 1.7720249491114741e+00 -9.1503555434422634e-01 + 19 5.9949649966483409e-01 3.9453161227090916e-01 7.0491172696311766e-01 + 18 1.0105124093497874e+01 1.1002636566890333e+01 -7.4894195218690358e+00 + 20 -1.0704620593162709e+01 -1.1397168179161241e+01 6.7845077949059185e+00 + 28 -3.3660917105146617e+00 1.4207882412977266e+00 -2.2301625565655043e+00 + 4 3.2276528980611054e+00 -8.5686664815065283e-01 2.3359777219616156e+00 + 10 2.9840060497075021e+00 -4.1864303564181435e+00 7.3344758722653447e-01 + 11 6.9255892538096775e-01 1.7075497758508813e+00 2.7996396044598453e+00 + 12 1.9073891668891783e+00 1.0748897639146415e-01 -3.7162239795987126e+00 + 14 2.2090020317687751e+00 -3.6613866307767151e-01 5.7018509483836928e+00 + 3 8.2796441224152737e+00 4.0759969945626455e+00 -4.5893352700405661e+00 + 6 -8.8542346965421714e+00 7.6299909019776004e+00 -3.1280947967649118e+00 + 7 -2.9805983103953754e-01 1.4811147991049112e+00 7.1034433619716104e+00 + 15 1.4966247043008624e-01 -3.1239358334207394e+00 -1.1807007085230758e+00 + 8 2.0031214069478711e+00 -1.5587637607176430e+00 1.4001390813777994e+00 + 9 -1.0140332348048609e-01 -1.0469732694123478e-01 -4.4478198451781953e-01 + 16 -6.7129019584804128e+00 6.9945739259779200e+00 6.4703764445552885e+00 + 17 4.0329472112815230e+00 -2.8609500094296401e+00 -1.0779902261441602e+01 + 5 -2.2516775106081222e-01 -3.4736191903190883e-01 1.1404605390580687e+00 + 13 -5.6095723806988600e+00 2.1090225222189760e+00 8.9748198363543377e-02 + 2 -3.4810156667381889e+00 -2.9344101957342712e+00 3.9400789817696489e+00 + 1 -2.0362867484181368e-01 -7.7661831831624930e+00 -7.8761234682409587e+00 + 27 2.9223831040004962e+00 -1.9428576702858418e+00 2.1116001356118566e+00 + 29 4.4370860651416555e-01 5.2206942898811515e-01 1.1856242095364797e-01 + 24 3.6571748459721380e+00 -7.9956268669134918e+00 5.9537747107205519e+00 + 25 -7.7800809120053129e+00 1.0752896813936306e+00 -6.5608657570067059e+00 + 26 4.1229060660331749e+00 6.9203371855198617e+00 6.0709104628615407e-01 +... diff --git a/unittest/force-styles/tests/bond-table_linear.yaml b/unittest/force-styles/tests/bond-table_linear.yaml new file mode 100644 index 0000000000..a4a2a84815 --- /dev/null +++ b/unittest/force-styles/tests/bond-table_linear.yaml @@ -0,0 +1,87 @@ +--- +lammps_version: 5 May 2020 +date_generated: Sat May 30 10:42:23 202 +epsilon: 2.5e-13 +prerequisites: ! | + atom full + bond table +pre_commands: ! "" +post_commands: ! "" +input_file: in.fourmol +bond_style: table linear 1000 +bond_coeff: ! | + 1 bond_table.txt harmonic_1 + 2 bond_table.txt harmonic_2 + 3 bond_table.txt harmonic_3 + 4 bond_table.txt harmonic_4 + 5 bond_table.txt harmonic_5 +equilibrium: 1.5 1.1 1.3 1.2 1 +extract: ! "" +natoms: 29 +init_energy: 4.83475893645862 +init_stress: ! |- + -7.8339576416574289e+01 -1.1712828041793934e+02 -9.5949529209175410e+01 -7.1916460767223889e+00 8.3588128261101549e+00 -4.3565947473672395e+01 +init_forces: ! |2 + 21 -1.5332952658292820e+00 5.9630208068565937e-01 -7.4967230017290589e+00 + 22 4.2380253233100085e+00 1.0270453290849293e+00 6.6489894421377107e+00 + 23 -2.7047300574807265e+00 -1.6233474097705887e+00 8.4773355959134855e-01 + 19 1.2597490501066172e+01 8.0591915019105347e+00 1.5261489294230609e+01 + 18 -9.0963607969330091e+00 -4.3343406270249494e+00 -1.7623055551856680e+01 + 20 -3.5011297041331622e+00 -3.7248508748855853e+00 2.3615662576260714e+00 + 28 -8.8466157439204651e-01 3.8018717064217233e-01 -5.9857060538571805e-01 + 4 4.9515988613838893e+00 -1.3881295880649209e+00 3.5132864392373433e+00 + 10 6.1553322543125342e+00 -2.2433216433526839e+00 1.0077919615506953e+01 + 11 -3.6965429185339066e-01 -9.1566640136024458e-01 -1.5024241059647632e+00 + 12 5.3354247763264269e+00 3.4693872991917081e+00 -2.5769463436214668e+00 + 14 3.0021293944565497e+00 -6.1089352579835576e-01 7.7854885458215239e+00 + 3 3.2179063381273167e+01 2.7678516114805031e+01 -6.9925499819540029e+00 + 6 -3.1162678242358261e+01 2.9093203520849517e+01 1.9628673689479532e+00 + 7 -1.6600535560493168e-01 8.5149204191346728e-01 4.2480888750653740e+00 + 15 2.6101748011555559e-01 -1.0029499267003919e+01 -3.5741583918017934e+00 + 8 1.3018665172824278e+01 -1.2902789438539109e+01 3.2406676637843361e+00 + 9 7.4343536239662755e-01 8.0072549738605747e-01 3.2899591078539294e+00 + 16 -1.8652324245821305e+01 1.7955465494586871e+01 2.4259133427837845e+01 + 17 1.2692419458755845e+01 -8.8511461205978339e+00 -3.3673381434834319e+01 + 5 -1.2535323383074031e+00 -1.9263400658911816e+00 6.4006972462384431e+00 + 13 -1.1391739280608441e+01 4.5064543996481614e+00 2.1410854331807777e-01 + 2 -9.4281609567831470e+00 -7.7586487054266042e+00 1.1096676787526944e+01 + 1 -5.9149914305079943e+00 -3.7728809612345962e+01 -2.7769433362962381e+01 + 27 6.6999960289135814e+00 6.3808952243187722e+00 2.0100808779495125e+00 + 29 -5.8153344545215351e+00 -6.7610823949609449e+00 -1.4115102725637942e+00 + 24 -6.6588083188732279e+00 3.5110922792818009e+00 -6.5625174267044821e+00 + 25 7.9844426562465083e+00 -1.2853795683286282e+00 6.7123710742193090e+00 + 26 -1.3256343373732802e+00 -2.2257127109531725e+00 -1.4985364751482658e-01 +run_energy: 2.86713114422783 +run_stress: ! |- + -3.8845087273848300e+01 -8.1129831334544875e+01 -7.2148686127852116e+01 6.0616019783911526e+00 1.8209147944259158e+01 -1.9550003899166470e+01 +run_forces: ! |2 + 21 -2.4947171840915314e+00 -1.8301499314040919e+00 3.0384167705832650e+00 + 22 -1.2708061166285138e+00 -3.3104329489688905e-01 -1.9230876962598444e+00 + 23 3.7655233007200453e+00 2.1611932263009810e+00 -1.1153290743234205e+00 + 19 -5.5501142419075866e-01 -3.6536974680827755e-01 -6.5214259764583427e-01 + 18 1.2483325913879984e+01 1.3063074718774219e+01 -6.8971702953281424e+00 + 20 -1.1928314489689225e+01 -1.2697704971965942e+01 7.5493128929739770e+00 + 28 -3.6996573174115115e+00 1.5606345314733359e+00 -2.4509265379052425e+00 + 4 6.5221791595551588e+00 -1.6768327218222319e+00 4.6889272682182463e+00 + 10 7.8293718314583023e+00 -8.8088917119520023e+00 2.0632944299940195e+00 + 11 1.4289449452690077e+00 3.5030228307562137e+00 5.7585599974012878e+00 + 12 7.1036941681549770e-01 -1.9280521842092799e+00 -4.9989138600779439e+00 + 14 3.4610701659612890e+00 -5.7128292881995058e-01 8.9192549102642253e+00 + 3 2.2021680087825448e+01 1.6602219779536327e+01 -3.5830697224487231e+00 + 6 -1.8635662486158814e+01 1.6654550461254960e+01 -4.0511489699496028e+00 + 7 -6.6385724496942333e-01 3.0468914215288763e+00 1.4336157841117910e+01 + 15 1.9839135771547717e-01 -4.0967296313574142e+00 -1.5505984773605350e+00 + 8 2.7199518446726696e+00 -2.3615257673646939e+00 1.2945878341893189e+00 + 9 -4.0546571195118779e-02 -4.2574614866546019e-02 -1.7930016735356380e-01 + 16 -1.1166321863119684e+01 1.3119964300692594e+01 3.1795412792274842e+00 + 17 4.9397320214760043e+00 -3.4941707018833084e+00 -1.3257562782908929e+01 + 5 1.0214635110451929e-01 1.5611943221762847e-01 -5.0323627149110661e-01 + 13 -8.1055792591213507e+00 3.0496276199859453e+00 1.2620656378362086e-01 + 2 -4.4977044304338678e+00 -3.8337728675438223e+00 5.0461421358709728e+00 + 1 -6.8241653268551117e+00 -2.9318562716153295e+01 -1.7288842008476681e+01 + 27 2.5775039024627002e+00 -2.8811820695587311e+00 2.1511068222698686e+00 + 29 1.1221534149488113e+00 1.3205475380853953e+00 2.9981971563537368e-01 + 24 4.8856830027720326e+00 -9.4469527796071553e+00 7.4808498283260914e+00 + 25 -9.7142716248056988e+00 1.3432566023936401e+00 -8.1922635057567472e+00 + 26 4.8285886220336662e+00 8.1036961772135143e+00 7.1141367743065576e-01 +... diff --git a/unittest/force-styles/tests/bond-table_spline.yaml b/unittest/force-styles/tests/bond-table_spline.yaml new file mode 100644 index 0000000000..5b033f93bb --- /dev/null +++ b/unittest/force-styles/tests/bond-table_spline.yaml @@ -0,0 +1,87 @@ +--- +lammps_version: 5 May 2020 +date_generated: Sat May 30 10:43:27 202 +epsilon: 2.5e-13 +prerequisites: ! | + atom full + bond table +pre_commands: ! "" +post_commands: ! "" +input_file: in.fourmol +bond_style: table spline 1000 +bond_coeff: ! | + 1 bond_table.txt harmonic_1 + 2 bond_table.txt harmonic_2 + 3 bond_table.txt harmonic_3 + 4 bond_table.txt harmonic_4 + 5 bond_table.txt harmonic_5 +equilibrium: 1.5 1.1 1.3 1.2 1 +extract: ! "" +natoms: 29 +init_energy: 4.78937402460107 +init_stress: ! |- + -7.8339576416574445e+01 -1.1712828041793885e+02 -9.5949529209175566e+01 -7.1916460767222610e+00 8.3588128261093200e+00 -4.3565947473672367e+01 +init_forces: ! |2 + 21 -1.5332952658299246e+00 5.9630208068533141e-01 -7.4967230017291628e+00 + 22 4.2380253233101701e+00 1.0270453290849686e+00 6.6489894421379647e+00 + 23 -2.7047300574802455e+00 -1.6233474097703000e+00 8.4773355959119778e-01 + 19 1.2597490501066090e+01 8.0591915019104814e+00 1.5261489294230509e+01 + 18 -9.0963607969330482e+00 -4.3343406270250231e+00 -1.7623055551856499e+01 + 20 -3.5011297041330423e+00 -3.7248508748854579e+00 2.3615662576259906e+00 + 28 -8.8466157439153947e-01 3.8018717064195445e-01 -5.9857060538537499e-01 + 4 4.9515988613840811e+00 -1.3881295880649749e+00 3.5132864392374796e+00 + 10 6.1553322543126345e+00 -2.2433216433526839e+00 1.0077919615507165e+01 + 11 -3.6965429185344967e-01 -9.1566640136039068e-01 -1.5024241059650030e+00 + 12 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-3.7728809612346254e+01 -2.7769433362962459e+01 + 27 6.6999960289133726e+00 6.3808952243193371e+00 2.0100808779492416e+00 + 29 -5.8153344545218335e+00 -6.7610823949612913e+00 -1.4115102725638664e+00 + 24 -6.6588083188736791e+00 3.5110922792815620e+00 -6.5625174267047379e+00 + 25 7.9844426562467898e+00 -1.2853795683286735e+00 6.7123710742195453e+00 + 26 -1.3256343373731110e+00 -2.2257127109528883e+00 -1.4985364751480743e-01 +run_energy: 2.83684860023702 +run_stress: ! |- + -3.8845087273848272e+01 -8.1129831334545855e+01 -7.2148686127853907e+01 6.0616019783901685e+00 1.8209147944259179e+01 -1.9550003899167109e+01 +run_forces: ! |2 + 21 -2.4947171840917313e+00 -1.8301499314041458e+00 3.0384167705829626e+00 + 22 -1.2708061166283140e+00 -3.3104329489683698e-01 -1.9230876962595420e+00 + 23 3.7655233007200453e+00 2.1611932263009828e+00 -1.1153290743234205e+00 + 19 -5.5501142419030314e-01 -3.6536974680797757e-01 -6.5214259764529880e-01 + 18 1.2483325913879616e+01 1.3063074718774015e+01 -6.8971702953287339e+00 + 20 -1.1928314489689313e+01 -1.2697704971966036e+01 7.5493128929740330e+00 + 28 -3.6996573174120071e+00 1.5606345314735457e+00 -2.4509265379055707e+00 + 4 6.5221791595550105e+00 -1.6768327218221943e+00 4.6889272682181415e+00 + 10 7.8293718314582170e+00 -8.8088917119521764e+00 2.0632944299939311e+00 + 11 1.4289449452690774e+00 3.5030228307563842e+00 5.7585599974015702e+00 + 12 7.1036941681517973e-01 -1.9280521842091973e+00 -4.9989138600781597e+00 + 14 3.4610701659613756e+00 -5.7128292881996534e-01 8.9192549102644509e+00 + 3 2.2021680087825576e+01 1.6602219779536568e+01 -3.5830697224484283e+00 + 6 -1.8635662486158857e+01 1.6654550461254942e+01 -4.0511489699499528e+00 + 7 -6.6385724496943266e-01 3.0468914215289189e+00 1.4336157841118112e+01 + 15 1.9839135771547681e-01 -4.0967296313574080e+00 -1.5505984773605321e+00 + 8 2.7199518446729347e+00 -2.3615257673649324e+00 1.2945878341894013e+00 + 9 -4.0546571195126599e-02 -4.2574614866554270e-02 -1.7930016735359849e-01 + 16 -1.1166321863119922e+01 1.3119964300692846e+01 3.1795412792277027e+00 + 17 4.9397320214761438e+00 -3.4941707018834069e+00 -1.3257562782909305e+01 + 5 1.0214635110453055e-01 1.5611943221764576e-01 -5.0323627149116235e-01 + 13 -8.1055792591211304e+00 3.0496276199858601e+00 1.2620656378361744e-01 + 2 -4.4977044304340001e+00 -3.8337728675439351e+00 5.0461421358711211e+00 + 1 -6.8241653268550539e+00 -2.9318562716153394e+01 -1.7288842008476909e+01 + 27 2.5775039024635351e+00 -2.8811820695585419e+00 2.1511068222702878e+00 + 29 1.1221534149484720e+00 1.3205475380849960e+00 2.9981971563528304e-01 + 24 4.8856830027722999e+00 -9.4469527796071304e+00 7.4808498283262850e+00 + 25 -9.7142716248059315e+00 1.3432566023936721e+00 -8.1922635057569355e+00 + 26 4.8285886220336316e+00 8.1036961772134575e+00 7.1141367743065065e-01 +... diff --git a/unittest/force-styles/tests/bond_table.txt b/unittest/force-styles/tests/bond_table.txt new file mode 100644 index 0000000000..4972097d01 --- /dev/null +++ b/unittest/force-styles/tests/bond_table.txt @@ -0,0 +1,5025 @@ +# Bond potential harmonic for bond type 1: i,r,energy,force + +harmonic_1 +N 1000 EQ 1.5 + +1 0.1 490 700 +2 0.105005005005005 486.502759015271 697.497497497497 +3 0.11001001001001 483.018043068093 694.994994994995 +4 0.115015015015015 479.545852158465 692.492492492492 +5 0.12002002002002 476.086186286386 689.98998998999 +6 0.125025025025025 472.639045451858 687.487487487487 +7 0.13003003003003 469.20442965488 684.984984984985 +8 0.135035035035035 465.782338895452 682.482482482482 +9 0.14004004004004 462.372773173574 679.97997997998 +10 0.145045045045045 458.975732489246 677.477477477477 +11 0.15005005005005 455.591216842468 674.974974974975 +12 0.155055055055055 452.21922623324 672.472472472472 +13 0.16006006006006 448.859760661562 669.96996996997 +14 0.165065065065065 445.512820127435 667.467467467467 +15 0.17007007007007 442.178404630857 664.964964964965 +16 0.175075075075075 438.856514171829 662.462462462462 +17 0.18008008008008 435.547148750352 659.95995995996 +18 0.185085085085085 432.250308366424 657.457457457457 +19 0.19009009009009 428.965993020047 654.954954954955 +20 0.195095095095095 425.69420271122 652.452452452452 +21 0.2001001001001 422.434937439942 649.94994994995 +22 0.205105105105105 419.188197206215 647.447447447447 +23 0.21011011011011 415.953982010038 644.944944944945 +24 0.215115115115115 412.732291851411 642.442442442442 +25 0.22012012012012 409.523126730334 639.93993993994 +26 0.225125125125125 406.326486646807 637.437437437437 +27 0.23013013013013 403.14237160083 634.934934934935 +28 0.235135135135135 399.970781592403 632.432432432432 +29 0.24014014014014 396.811716621526 629.92992992993 +30 0.245145145145145 393.6651766882 627.427427427427 +31 0.25015015015015 390.531161792423 624.924924924925 +32 0.255155155155155 387.409671934196 622.422422422422 +33 0.26016016016016 384.30070711352 619.91991991992 +34 0.265165165165165 381.204267330393 617.417417417417 +35 0.27017017017017 378.120352584817 614.914914914915 +36 0.275175175175175 375.048962876791 612.412412412412 +37 0.28018018018018 371.990098206314 609.90990990991 +38 0.285185185185185 368.943758573388 607.407407407408 +39 0.29019019019019 365.909943978012 604.904904904905 +40 0.295195195195195 362.888654420186 602.402402402402 +41 0.3002002002002 359.87988989991 599.8998998999 +42 0.305205205205205 356.883650417184 597.397397397397 +43 0.31021021021021 353.899935972008 594.894894894895 +44 0.315215215215215 350.928746564382 592.392392392392 +45 0.32022022022022 347.970082194306 589.88988988989 +46 0.325225225225225 345.023942861781 587.387387387387 +47 0.33023023023023 342.090328566805 584.884884884885 +48 0.335235235235235 339.169239309379 582.382382382382 +49 0.34024024024024 336.260675089504 579.87987987988 +50 0.345245245245245 333.364635907178 577.377377377377 +51 0.35025025025025 330.481121762403 574.874874874875 +52 0.355255255255255 327.610132655178 572.372372372372 +53 0.36026026026026 324.751668585502 569.86986986987 +54 0.365265265265265 321.905729553377 567.367367367367 +55 0.37027027027027 319.072315558802 564.864864864865 +56 0.375275275275275 316.251426601777 562.362362362362 +57 0.38028028028028 313.443062682302 559.85985985986 +58 0.385285285285285 310.647223800377 557.357357357357 +59 0.39029029029029 307.863909956002 554.854854854855 +60 0.395295295295295 305.093121149177 552.352352352352 +61 0.4003003003003 302.334857379902 549.84984984985 +62 0.405305305305305 299.589118648178 547.347347347347 +63 0.41031031031031 296.855904954003 544.844844844845 +64 0.415315315315315 294.135216297378 542.342342342342 +65 0.42032032032032 291.427052678304 539.83983983984 +66 0.425325325325325 288.731414096779 537.337337337337 +67 0.43033033033033 286.048300552805 534.834834834835 +68 0.435335335335335 283.377712046381 532.332332332332 +69 0.44034034034034 280.719648577506 529.82982982983 +70 0.445345345345345 278.074110146182 527.327327327327 +71 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7074.06902848795 -3568.37837837838 +974 4.96986986986987 7091.94005266528 -3572.88288288288 +975 4.97487487487487 7109.8336219102 -3577.38738738739 +976 4.97987987987988 7127.74973622271 -3581.89189189189 +977 4.98488488488488 7145.68839560281 -3586.3963963964 +978 4.98988988988989 7163.6496000505 -3590.9009009009 +979 4.99489489489489 7181.63334956578 -3595.4054054054 +980 4.9998998998999 7199.63964414865 -3599.90990990991 +981 5.0049049049049 7217.66848379911 -3604.41441441441 +982 5.00990990990991 7235.71986851717 -3608.91891891892 +983 5.01491491491491 7253.79379830281 -3613.42342342342 +984 5.01991991991992 7271.89027315604 -3617.92792792793 +985 5.02492492492492 7290.00929307686 -3622.43243243243 +986 5.02992992992993 7308.15085806527 -3626.93693693694 +987 5.03493493493493 7326.31496812127 -3631.44144144144 +988 5.03993993993994 7344.50162324487 -3635.94594594595 +989 5.04494494494494 7362.71082343605 -3640.45045045045 +990 5.04994994994995 7380.94256869482 -3644.95495495495 +991 5.05495495495495 7399.19685902118 -3649.45945945946 +992 5.05995995995996 7417.47369441513 -3653.96396396396 +993 5.06496496496496 7435.77307487668 -3658.46846846847 +994 5.06996996996997 7454.09500040581 -3662.97297297297 +995 5.07497497497497 7472.43947100253 -3667.47747747748 +996 5.07997997997998 7490.80648666685 -3671.98198198198 +997 5.08498498498498 7509.19604739875 -3676.48648648649 +998 5.08998998998999 7527.60815319824 -3680.99099099099 +999 5.09499499499499 7546.04280406533 -3685.4954954955 +1000 5.1 7564.5 -3690 From 07163a710ac4c42c2f8a443384c33c4c2be57801 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 30 May 2020 17:22:33 -0400 Subject: [PATCH 06/21] correct bond table coefficients to find the table file --- unittest/force-styles/tests/bond-table_linear.yaml | 10 +++++----- unittest/force-styles/tests/bond-table_spline.yaml | 10 +++++----- 2 files changed, 10 insertions(+), 10 deletions(-) diff --git a/unittest/force-styles/tests/bond-table_linear.yaml b/unittest/force-styles/tests/bond-table_linear.yaml index a4a2a84815..569203e6bb 100644 --- a/unittest/force-styles/tests/bond-table_linear.yaml +++ b/unittest/force-styles/tests/bond-table_linear.yaml @@ -10,11 +10,11 @@ post_commands: ! "" input_file: in.fourmol bond_style: table linear 1000 bond_coeff: ! | - 1 bond_table.txt harmonic_1 - 2 bond_table.txt harmonic_2 - 3 bond_table.txt harmonic_3 - 4 bond_table.txt harmonic_4 - 5 bond_table.txt harmonic_5 + 1 ${input_dir}/bond_table.txt harmonic_1 + 2 ${input_dir}/bond_table.txt harmonic_2 + 3 ${input_dir}/bond_table.txt harmonic_3 + 4 ${input_dir}/bond_table.txt harmonic_4 + 5 ${input_dir}/bond_table.txt harmonic_5 equilibrium: 1.5 1.1 1.3 1.2 1 extract: ! "" natoms: 29 diff --git a/unittest/force-styles/tests/bond-table_spline.yaml b/unittest/force-styles/tests/bond-table_spline.yaml index 5b033f93bb..4827cb1c73 100644 --- a/unittest/force-styles/tests/bond-table_spline.yaml +++ b/unittest/force-styles/tests/bond-table_spline.yaml @@ -10,11 +10,11 @@ post_commands: ! "" input_file: in.fourmol bond_style: table spline 1000 bond_coeff: ! | - 1 bond_table.txt harmonic_1 - 2 bond_table.txt harmonic_2 - 3 bond_table.txt harmonic_3 - 4 bond_table.txt harmonic_4 - 5 bond_table.txt harmonic_5 + 1 ${input_dir}/bond_table.txt harmonic_1 + 2 ${input_dir}/bond_table.txt harmonic_2 + 3 ${input_dir}/bond_table.txt harmonic_3 + 4 ${input_dir}/bond_table.txt harmonic_4 + 5 ${input_dir}/bond_table.txt harmonic_5 equilibrium: 1.5 1.1 1.3 1.2 1 extract: ! "" natoms: 29 From 1042e164238c51be0416b48e68e61f754411a0b5 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 30 May 2020 17:50:38 -0400 Subject: [PATCH 07/21] change format for equilibrium values and update writer and reader code, so it will become compatible with class2 angles/dihedrals/impropers --- unittest/force-styles/angle_style.cpp | 4 ++-- unittest/force-styles/bond_style.cpp | 4 ++-- unittest/force-styles/test_config_reader.cpp | 4 +++- 3 files changed, 7 insertions(+), 5 deletions(-) diff --git a/unittest/force-styles/angle_style.cpp b/unittest/force-styles/angle_style.cpp index e7568651af..a3313d56e4 100644 --- a/unittest/force-styles/angle_style.cpp +++ b/unittest/force-styles/angle_style.cpp @@ -287,8 +287,8 @@ void generate_yaml_file(const char *outfile, const TestConfig &config) // equilibrium angle std::stringstream eqstr; - eqstr << lmp->force->angle->equilibrium_angle(1); - for (std::size_t i=1; i < config.angle_coeff.size(); ++i) { + eqstr << lmp->atom->nangletypes; + for (std::size_t i=0; i < lmp->atom->nangletypes; ++i) { eqstr << " " << lmp->force->angle->equilibrium_angle(i+1); } writer.emit("equilibrium", eqstr.str()); diff --git a/unittest/force-styles/bond_style.cpp b/unittest/force-styles/bond_style.cpp index 4b3cfe9a58..c159a7a25e 100644 --- a/unittest/force-styles/bond_style.cpp +++ b/unittest/force-styles/bond_style.cpp @@ -287,8 +287,8 @@ void generate_yaml_file(const char *outfile, const TestConfig &config) // equilibrium distance std::stringstream eqstr; - eqstr << lmp->force->bond->equilibrium_distance(1); - for (std::size_t i=1; i < config.bond_coeff.size(); ++i) { + eqstr << lmp->atom->nbondtypes; + for (std::size_t i=0; i < lmp->atom->nbondtypes; ++i) { eqstr << " " << lmp->force->bond->equilibrium_distance(i+1); } writer.emit("equilibrium", eqstr.str()); diff --git a/unittest/force-styles/test_config_reader.cpp b/unittest/force-styles/test_config_reader.cpp index 0bfe33b4ff..3473782a7e 100644 --- a/unittest/force-styles/test_config_reader.cpp +++ b/unittest/force-styles/test_config_reader.cpp @@ -213,7 +213,9 @@ void TestConfigReader::equilibrium(const yaml_event_t & event) { std::stringstream data((char *)event.data.scalar.value); config.equilibrium.clear(); double value; - while (1) { + std::size_t num; + data >> num; + for (std::size_t i=0; i < num; ++i) { data >> value; if (data.eof()) break; config.equilibrium.push_back(value); From bd4d4bc015e812f45725b0cae4c763f4eb80125e Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 30 May 2020 17:51:29 -0400 Subject: [PATCH 08/21] update bond/angle yaml files for changed equilibrium keyword syntax --- unittest/force-styles/tests/angle-charmm.yaml | 4 +- unittest/force-styles/tests/angle-class2.yaml | 93 +++++++++++++++++++ .../force-styles/tests/angle-harmonic.yaml | 4 +- unittest/force-styles/tests/angle-zero.yaml | 4 +- unittest/force-styles/tests/bond-class2.yaml | 4 +- unittest/force-styles/tests/bond-gromos.yaml | 4 +- .../force-styles/tests/bond-harmonic.yaml | 4 +- .../tests/bond-harmonic_shift.yaml | 4 +- .../tests/bond-harmonic_shift_cut.yaml | 4 +- unittest/force-styles/tests/bond-hybrid.yaml | 4 +- unittest/force-styles/tests/bond-mm3.yaml | 4 +- unittest/force-styles/tests/bond-morse.yaml | 4 +- .../force-styles/tests/bond-nonlinear.yaml | 4 +- .../force-styles/tests/bond-table_linear.yaml | 4 +- .../force-styles/tests/bond-table_spline.yaml | 4 +- unittest/force-styles/tests/bond-zero.yaml | 4 +- 16 files changed, 123 insertions(+), 30 deletions(-) create mode 100644 unittest/force-styles/tests/angle-class2.yaml diff --git a/unittest/force-styles/tests/angle-charmm.yaml b/unittest/force-styles/tests/angle-charmm.yaml index d42f5e5fdc..02a6174dc6 100644 --- a/unittest/force-styles/tests/angle-charmm.yaml +++ b/unittest/force-styles/tests/angle-charmm.yaml @@ -1,6 +1,6 @@ --- lammps_version: 5 May 2020 -date_generated: Thu May 28 22:02:50 202 +date_generated: Sat May 30 17:49:19 202 epsilon: 2.5e-13 prerequisites: ! | atom full @@ -14,7 +14,7 @@ angle_coeff: ! | 2 46.1 111.3 0.0 0.000 3 40.0 120.0 35.0 2.410 4 33.0 108.5 30.0 2.163 -equilibrium: 1.92161 1.94255 2.0944 1.89368 +equilibrium: 4 1.92161 1.94255 2.0944 1.89368 extract: ! "" natoms: 29 init_energy: 85.4248638845977 diff --git a/unittest/force-styles/tests/angle-class2.yaml b/unittest/force-styles/tests/angle-class2.yaml new file mode 100644 index 0000000000..edf15fc7d9 --- /dev/null +++ b/unittest/force-styles/tests/angle-class2.yaml @@ -0,0 +1,93 @@ +--- +lammps_version: 5 May 2020 +date_generated: Sat May 30 17:49:19 202 +epsilon: 2.5e-13 +prerequisites: ! | + atom full + angle class2 +pre_commands: ! "" +post_commands: ! "" +input_file: in.fourmol +angle_style: class2 +angle_coeff: ! | + 1 110.1 75.0 5.2 1.0 + 2 111.0 45.0 2.0 0.5 + 3 120.0 50.0 3.0 1.1 + 4 108.5 90.0 4.0 0.1 + * bb 0.0 1.0 1.0 + 2 bb 10.0 1.5 1.5 + 3 bb 15.0 1.2 1.2 + * ba 0.0 0.0 1.5 1.5 + 1 ba 20.0 0.0 1.5 1.5 + 3 ba 10.0 10.0 1.5 1.5 + 4 ba 0.0 20.0 1.5 1.5 +equilibrium: 4 1.92161 1.93732 2.0944 1.89368 +extract: ! "" +natoms: 29 +init_energy: 45.6315872862689 +init_stress: ! |2- + 1.0380900034455654e+02 -8.5596888576343744e+01 1.0543371457027396e+01 9.3533772092305199e+01 -3.0453078736699425e+01 1.6197471265279837e+00 +init_forces: ! |2 + 21 3.9487378529081880e+00 4.3175316427012014e+00 -1.1481919601133793e+01 + 22 -6.5477089696018744e+00 -4.1918690971369452e+00 3.4304260006102911e+00 + 23 2.5989711166936864e+00 -1.2566254556425660e-01 8.0514936005235018e+00 + 19 -2.0533806941129176e+00 -2.3525964439530416e+00 2.1320670955883561e+00 + 18 4.7908728028679270e-01 1.6800089801308631e+00 -5.5268875505867383e+00 + 20 1.5742934138261249e+00 6.7258746382217860e-01 3.3948204549983823e+00 + 28 -7.9798149428972343e-01 -1.3623378004463826e+00 -7.5274691791676882e-02 + 4 -1.6107291199158311e+01 -2.0450831607561582e+01 1.2394641799374179e+01 + 10 -9.2168170333014618e+00 2.5310906045489432e+01 -6.6219876033939016e+01 + 11 -2.0537012066379056e+01 -7.0930129287428976e+00 7.5068656204459945e+00 + 12 -2.8436344574011141e-01 -6.5767250423083183e+00 -7.8126221608778286e+00 + 14 1.6321646299623836e+01 -6.4737292023940052e+00 -6.0969666237587319e+00 + 3 -1.0818552868961547e+01 4.2757153900854306e+01 4.0134050204129267e+01 + 6 5.6639792403457349e+01 -1.3580769610788053e+01 -3.9712060060785255e+01 + 7 -1.8054439727078506e+01 1.6983062508083172e+01 1.5587306726806713e+00 + 15 1.2014703003264437e+01 -4.7819952969181587e+00 1.5497667618539472e+01 + 8 -1.0525801597483865e+01 -1.5574411954009244e+01 8.4303126221362277e+01 + 9 -1.4606126670427546e+01 1.7088847325775880e+01 3.5265027966992148e+00 + 16 9.3845211462413065e+00 9.2380044230210405e+00 6.9332654848904189e+00 + 17 -8.1437876633224571e-01 1.0335590285580882e+00 -2.1333543461785509e-01 + 5 -4.1997303662023540e+01 -4.1453062742803219e+01 -1.7536792897035419e+01 + 13 3.1055904718024561e+00 8.1431271170459514e+00 -1.2597779054058647e+00 + 2 -1.7062797644104073e+00 -1.3815331678107317e+01 -1.1109216556988997e+01 + 1 4.7202113476907201e+01 9.2452097148049379e+00 -2.1894202744712533e+01 + 27 -1.3120258950869723e-01 2.3248353742613195e+00 -7.0687277526256109e-01 + 29 9.2918408379842066e-01 -9.6249757381493684e-01 7.8214746705423799e-01 + 24 -8.4094048868779181e-01 4.6838060982897600e+00 -2.5056979703433946e+00 + 25 -1.3589399152326838e+00 -3.2194810517526529e+00 2.1726606908305435e-01 + 26 2.1998804039204756e+00 -1.4643250465371074e+00 2.2884319012603402e+00 +run_energy: 34.7710094271953 +run_stress: ! |2- + 8.2599011234487151e+01 -7.3165139178918366e+01 1.3818327814911246e+01 6.3916212989349248e+01 -3.2786151147810777e+01 -1.4139354495141657e+01 +run_forces: ! |2 + 21 7.2982701997905797e-01 7.4575563779175358e-01 -2.1049026413553120e+00 + 22 -1.1629868443291469e+00 -7.2090297774647027e-01 6.5350153907281450e-01 + 23 4.3315982435008887e-01 -2.4852660045283331e-02 1.4514011022824975e+00 + 19 1.2218057627151511e+00 1.4528878204712177e+00 -1.4511972616407449e+00 + 18 -2.9253358773418248e-01 -1.0692065587751192e+00 3.5574890115063189e+00 + 20 -9.2927217498096859e-01 -3.8368126169609845e-01 -2.1062917498655742e+00 + 28 -9.5501418104510585e-02 -2.0817696072436775e-01 -1.8145761036114749e-03 + 4 -1.1543379425440360e+01 -1.2065849590554350e+01 1.2118821024647799e+01 + 10 -4.5692218152548030e+00 1.9877718754870362e+01 -5.0445651839786777e+01 + 11 -2.0547249589519271e+01 -4.0809878372375428e+00 6.3993979128429981e+00 + 12 1.6677222553183326e+00 -7.8902083302551942e+00 -4.6574156789871370e+00 + 14 1.4612683317625487e+01 8.9627450118438645e-01 -5.0334728663917501e+00 + 3 -1.2807806269040759e+01 2.6810763173904366e+01 3.2102458810037781e+01 + 6 5.3123872542884158e+01 -9.8153013707847077e+00 -3.3412834234377840e+01 + 7 -1.5837635364590703e+01 1.5464812605191852e+01 2.9906954026383756e+00 + 15 8.6954758759595663e+00 -2.6866239131863328e+00 7.8777888670824670e+00 + 8 -1.2643102528312030e+01 -1.6828317157412190e+01 6.6126868188102918e+01 + 9 -1.2422473327569506e+01 1.5140643860855519e+01 3.1927481107090356e+00 + 16 1.0980375091174608e+01 6.6690299994953675e+00 5.5514979818966026e+00 + 17 -1.3091721947001891e+00 1.7413688878269715e+00 -7.5120779638533652e-01 + 5 -3.4453012748727886e+01 -3.1526964872763209e+01 -1.7061761972273043e+01 + 13 1.3788011824015860e+00 3.6786720583203052e+00 8.0456037446080408e-01 + 2 -2.2530141117266576e+00 -1.6730807513104189e+01 -1.3830069636798278e+01 + 1 3.7927137109518426e+01 1.1345776743648571e+01 -1.1972422647418604e+01 + 27 -4.0872631365042086e-02 3.4985032854784381e-01 -1.0933719967980113e-01 + 29 1.3637404946955267e-01 -1.4167336782347603e-01 1.1115177578341261e-01 + 24 2.1047126806247407e-01 -1.2182537484601070e+00 6.3301123686955307e-01 + 25 3.4461103224844192e-01 8.3416580594917367e-01 -4.7213084508628128e-02 + 26 -5.5508230031091599e-01 3.8408794251093342e-01 -5.8579815236092492e-01 +... diff --git a/unittest/force-styles/tests/angle-harmonic.yaml b/unittest/force-styles/tests/angle-harmonic.yaml index 61ccebf191..cff11ea37f 100644 --- a/unittest/force-styles/tests/angle-harmonic.yaml +++ b/unittest/force-styles/tests/angle-harmonic.yaml @@ -1,6 +1,6 @@ --- lammps_version: 5 May 2020 -date_generated: Thu May 28 22:02:43 202 +date_generated: Sat May 30 17:49:20 202 epsilon: 2.5e-13 prerequisites: ! | atom full @@ -14,7 +14,7 @@ angle_coeff: ! | 2 45.0 111.0 3 50.0 120.0 4 100.0 108.5 -equilibrium: 1.92161 1.93732 2.0944 1.89368 +equilibrium: 4 1.92161 1.93732 2.0944 1.89368 extract: ! "" natoms: 29 init_energy: 41.530817896491 diff --git a/unittest/force-styles/tests/angle-zero.yaml b/unittest/force-styles/tests/angle-zero.yaml index d49f2a6d35..e124e193cb 100644 --- a/unittest/force-styles/tests/angle-zero.yaml +++ b/unittest/force-styles/tests/angle-zero.yaml @@ -1,6 +1,6 @@ --- lammps_version: 5 May 2020 -date_generated: Thu May 28 22:02:55 202 +date_generated: Sat May 30 17:49:20 202 epsilon: 1e-14 prerequisites: ! | atom full @@ -14,7 +14,7 @@ angle_coeff: ! | 2 111 3 120 4 108.5 -equilibrium: 1.92161 1.93732 2.0944 1.89368 +equilibrium: 4 1.92161 1.93732 2.0944 1.89368 extract: ! "" natoms: 29 init_energy: 0 diff --git a/unittest/force-styles/tests/bond-class2.yaml b/unittest/force-styles/tests/bond-class2.yaml index 58045c4c60..c293f40ea0 100644 --- a/unittest/force-styles/tests/bond-class2.yaml +++ b/unittest/force-styles/tests/bond-class2.yaml @@ -1,6 +1,6 @@ --- lammps_version: 5 May 2020 -date_generated: Thu May 28 22:04:42 202 +date_generated: Sat May 30 17:49:16 202 epsilon: 1e-13 prerequisites: ! | atom full @@ -15,7 +15,7 @@ bond_coeff: ! | 3 1.3 299.67 -501.77 679.81 4 1.2 345.00 -691.89 844.60 5 0.97 532.50 -1282.90 2004.76 -equilibrium: 1.42 1.1 1.3 1.2 0.97 +equilibrium: 5 1.42 1.1 1.3 1.2 0.97 extract: ! | r0 1 natoms: 29 diff --git a/unittest/force-styles/tests/bond-gromos.yaml b/unittest/force-styles/tests/bond-gromos.yaml index ce067b0e04..a9f5dba6b4 100644 --- a/unittest/force-styles/tests/bond-gromos.yaml +++ b/unittest/force-styles/tests/bond-gromos.yaml @@ -1,6 +1,6 @@ --- lammps_version: 5 May 2020 -date_generated: Sat May 30 10:19:53 202 +date_generated: Sat May 30 17:49:16 202 epsilon: 2.5e-13 prerequisites: ! | atom full @@ -15,7 +15,7 @@ bond_coeff: ! | 3 350.0 1.3 4 650.0 1.2 5 450.0 1.0 -equilibrium: 1.5 1.1 1.3 1.2 1 +equilibrium: 5 1.5 1.1 1.3 1.2 1 extract: ! | kappa 1 r0 1 diff --git a/unittest/force-styles/tests/bond-harmonic.yaml b/unittest/force-styles/tests/bond-harmonic.yaml index 17aa5fa69f..a49a0b0ae3 100644 --- a/unittest/force-styles/tests/bond-harmonic.yaml +++ b/unittest/force-styles/tests/bond-harmonic.yaml @@ -1,6 +1,6 @@ --- lammps_version: 5 May 2020 -date_generated: Thu May 28 22:04:14 202 +date_generated: Sat May 30 17:49:16 202 epsilon: 2.5e-13 prerequisites: ! | atom full @@ -15,7 +15,7 @@ bond_coeff: ! | 3 350.0 1.3 4 650.0 1.2 5 450.0 1.0 -equilibrium: 1.5 1.1 1.3 1.2 1 +equilibrium: 5 1.5 1.1 1.3 1.2 1 extract: ! | kappa 1 r0 1 diff --git a/unittest/force-styles/tests/bond-harmonic_shift.yaml b/unittest/force-styles/tests/bond-harmonic_shift.yaml index 0c8bf1b552..ffb2ef390f 100644 --- a/unittest/force-styles/tests/bond-harmonic_shift.yaml +++ b/unittest/force-styles/tests/bond-harmonic_shift.yaml @@ -1,6 +1,6 @@ --- lammps_version: 5 May 2020 -date_generated: Sat May 30 10:25:16 202 +date_generated: Sat May 30 17:49:16 202 epsilon: 2.5e-13 prerequisites: ! | atom full @@ -15,7 +15,7 @@ bond_coeff: ! | 3 350.0 1.3 0.3 4 650.0 1.2 0.2 5 450.0 1.0 0.0 -equilibrium: 1.5 1.1 1.3 1.2 1 +equilibrium: 5 1.5 1.1 1.3 1.2 1 extract: ! "" natoms: 29 init_energy: -9395.51998238922 diff --git a/unittest/force-styles/tests/bond-harmonic_shift_cut.yaml b/unittest/force-styles/tests/bond-harmonic_shift_cut.yaml index cd4eb087f4..6519b151ed 100644 --- a/unittest/force-styles/tests/bond-harmonic_shift_cut.yaml +++ b/unittest/force-styles/tests/bond-harmonic_shift_cut.yaml @@ -1,6 +1,6 @@ --- lammps_version: 5 May 2020 -date_generated: Sat May 30 10:26:49 202 +date_generated: Sat May 30 17:49:16 202 epsilon: 2.5e-13 prerequisites: ! | atom full @@ -15,7 +15,7 @@ bond_coeff: ! | 3 350.0 1.3 0.3 4 650.0 1.2 0.2 5 450.0 1.0 0.0 -equilibrium: 1.5 1.1 1.3 1.2 1 +equilibrium: 5 1.5 1.1 1.3 1.2 1 extract: ! "" natoms: 29 init_energy: 0 diff --git a/unittest/force-styles/tests/bond-hybrid.yaml b/unittest/force-styles/tests/bond-hybrid.yaml index 5ed4aaa871..6342e26c24 100644 --- a/unittest/force-styles/tests/bond-hybrid.yaml +++ b/unittest/force-styles/tests/bond-hybrid.yaml @@ -1,6 +1,6 @@ --- lammps_version: 5 May 2020 -date_generated: Thu May 28 22:04:30 202 +date_generated: Sat May 30 17:49:16 202 epsilon: 2.5e-13 prerequisites: ! | atom full @@ -16,7 +16,7 @@ bond_coeff: ! | 3 morse 7000.0 0.2 1.3 4 harmonic 650.0 1.2 5 harmonic 450.0 1.0 -equilibrium: 1.5 1.1 1.3 1.2 1 +equilibrium: 5 1.5 1.1 1.3 1.2 1 extract: ! "" natoms: 29 init_energy: 4.63957309438403 diff --git a/unittest/force-styles/tests/bond-mm3.yaml b/unittest/force-styles/tests/bond-mm3.yaml index 6a3ce5b7eb..5a5d747d0f 100644 --- a/unittest/force-styles/tests/bond-mm3.yaml +++ b/unittest/force-styles/tests/bond-mm3.yaml @@ -1,6 +1,6 @@ --- lammps_version: 5 May 2020 -date_generated: Sat May 30 10:31:07 202 +date_generated: Sat May 30 17:49:16 202 epsilon: 2.5e-13 prerequisites: ! | atom full @@ -15,7 +15,7 @@ bond_coeff: ! | 3 350.0 1.3 4 650.0 1.2 5 450.0 1.0 -equilibrium: 1.5 1.1 1.3 1.2 1 +equilibrium: 5 1.5 1.1 1.3 1.2 1 extract: ! "" natoms: 29 init_energy: 4.24726500827314 diff --git a/unittest/force-styles/tests/bond-morse.yaml b/unittest/force-styles/tests/bond-morse.yaml index ced5851855..ad110bcb19 100644 --- a/unittest/force-styles/tests/bond-morse.yaml +++ b/unittest/force-styles/tests/bond-morse.yaml @@ -1,6 +1,6 @@ --- lammps_version: 5 May 2020 -date_generated: Thu May 28 22:04:25 202 +date_generated: Sat May 30 17:49:16 202 epsilon: 2.5e-13 prerequisites: ! | atom full @@ -15,7 +15,7 @@ bond_coeff: ! | 3 7000.0 0.2 1.3 4 7500.0 0.4 1.2 5 7000.0 0.3 1.0 -equilibrium: 1.5 1.1 1.3 1.2 1 +equilibrium: 5 1.5 1.1 1.3 1.2 1 extract: ! | r0 1 natoms: 29 diff --git a/unittest/force-styles/tests/bond-nonlinear.yaml b/unittest/force-styles/tests/bond-nonlinear.yaml index f641107a5e..a8b6c20151 100644 --- a/unittest/force-styles/tests/bond-nonlinear.yaml +++ b/unittest/force-styles/tests/bond-nonlinear.yaml @@ -1,6 +1,6 @@ --- lammps_version: 5 May 2020 -date_generated: Sat May 30 10:32:43 202 +date_generated: Sat May 30 17:49:16 202 epsilon: 2.5e-13 prerequisites: ! | atom full @@ -15,7 +15,7 @@ bond_coeff: ! | 3 350.0 1.3 2.0 4 650.0 1.2 1.4 5 450.0 1.0 1.1 -equilibrium: 1.5 1.1 1.3 1.2 1 +equilibrium: 5 1.5 1.1 1.3 1.2 1 extract: ! "" natoms: 29 init_energy: 1.94517280328209 diff --git a/unittest/force-styles/tests/bond-table_linear.yaml b/unittest/force-styles/tests/bond-table_linear.yaml index 569203e6bb..925dd07141 100644 --- a/unittest/force-styles/tests/bond-table_linear.yaml +++ b/unittest/force-styles/tests/bond-table_linear.yaml @@ -1,6 +1,6 @@ --- lammps_version: 5 May 2020 -date_generated: Sat May 30 10:42:23 202 +date_generated: Sat May 30 17:49:16 202 epsilon: 2.5e-13 prerequisites: ! | atom full @@ -15,7 +15,7 @@ bond_coeff: ! | 3 ${input_dir}/bond_table.txt harmonic_3 4 ${input_dir}/bond_table.txt harmonic_4 5 ${input_dir}/bond_table.txt harmonic_5 -equilibrium: 1.5 1.1 1.3 1.2 1 +equilibrium: 5 1.5 1.1 1.3 1.2 1 extract: ! "" natoms: 29 init_energy: 4.83475893645862 diff --git a/unittest/force-styles/tests/bond-table_spline.yaml b/unittest/force-styles/tests/bond-table_spline.yaml index 4827cb1c73..26d18ede80 100644 --- a/unittest/force-styles/tests/bond-table_spline.yaml +++ b/unittest/force-styles/tests/bond-table_spline.yaml @@ -1,6 +1,6 @@ --- lammps_version: 5 May 2020 -date_generated: Sat May 30 10:43:27 202 +date_generated: Sat May 30 17:49:16 202 epsilon: 2.5e-13 prerequisites: ! | atom full @@ -15,7 +15,7 @@ bond_coeff: ! | 3 ${input_dir}/bond_table.txt harmonic_3 4 ${input_dir}/bond_table.txt harmonic_4 5 ${input_dir}/bond_table.txt harmonic_5 -equilibrium: 1.5 1.1 1.3 1.2 1 +equilibrium: 5 1.5 1.1 1.3 1.2 1 extract: ! "" natoms: 29 init_energy: 4.78937402460107 diff --git a/unittest/force-styles/tests/bond-zero.yaml b/unittest/force-styles/tests/bond-zero.yaml index 7f9b55aa38..ed62653fba 100644 --- a/unittest/force-styles/tests/bond-zero.yaml +++ b/unittest/force-styles/tests/bond-zero.yaml @@ -1,6 +1,6 @@ --- lammps_version: 5 May 2020 -date_generated: Thu May 28 22:03:25 202 +date_generated: Sat May 30 17:49:16 202 epsilon: 1e-14 prerequisites: ! | atom full @@ -15,7 +15,7 @@ bond_coeff: ! | 3 1.3 4 1.2 5 1.0 -equilibrium: 1.5 1.1 1.3 1.2 1 +equilibrium: 5 1.5 1.1 1.3 1.2 1 extract: ! | r0 1 natoms: 29 From f4431d05254041b373e7b80dd1a3107a3774d4d1 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 30 May 2020 18:00:23 -0400 Subject: [PATCH 09/21] remove dead code --- src/MOLECULE/bond_table.cpp | 39 ------------------------------------- 1 file changed, 39 deletions(-) diff --git a/src/MOLECULE/bond_table.cpp b/src/MOLECULE/bond_table.cpp index 20e4e311c8..74678a7159 100644 --- a/src/MOLECULE/bond_table.cpp +++ b/src/MOLECULE/bond_table.cpp @@ -639,42 +639,3 @@ void BondTable::uf_lookup(int type, double x, double &u, double &f) tb->deltasq6; } } - -/* ---------------------------------------------------------------------- - calculate potential u at distance x - insure x is between bond min/max -------------------------------------------------------------------------- */ - -void BondTable::u_lookup(int type, double x, double &u) -{ - if (!std::isfinite(x)) { - error->one(FLERR,"Illegal bond in bond style table"); - } - - double fraction,a,b; - char estr[128]; - const Table *tb = &tables[tabindex[type]]; - const int itable = static_cast ((x - tb->lo) * tb->invdelta); - if (itable < 0) { - sprintf(estr,"Bond length < table inner cutoff: " - "type %d length %g",type,x); - error->one(FLERR,estr); - } else if (itable >= tablength) { - sprintf(estr,"Bond length > table outer cutoff: " - "type %d length %g",type,x); - error->one(FLERR,estr); - } - - if (tabstyle == LINEAR) { - fraction = (x - tb->r[itable]) * tb->invdelta; - u = tb->e[itable] + fraction*tb->de[itable]; - } else if (tabstyle == SPLINE) { - fraction = (x - tb->r[itable]) * tb->invdelta; - - b = (x - tb->r[itable]) * tb->invdelta; - a = 1.0 - b; - u = a * tb->e[itable] + b * tb->e[itable+1] + - ((a*a*a-a)*tb->e2[itable] + (b*b*b-b)*tb->e2[itable+1]) * - tb->deltasq6; - } -} From f33584cfb2169648a2cdb71c754622ddfb6c2d5b Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 30 May 2020 18:37:54 -0400 Subject: [PATCH 10/21] fix missing factor of 2 bug in single function --- src/MOLECULE/angle_cosine_periodic.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/MOLECULE/angle_cosine_periodic.cpp b/src/MOLECULE/angle_cosine_periodic.cpp index 95f299683e..b305ece7dd 100644 --- a/src/MOLECULE/angle_cosine_periodic.cpp +++ b/src/MOLECULE/angle_cosine_periodic.cpp @@ -295,5 +295,5 @@ double AngleCosinePeriodic::single(int type, int i1, int i2, int i3) if (c < -1.0) c = -1.0; c = cos(acos(c)*multiplicity[type]); - return k[type]*(1.0-b[type]*powsign(multiplicity[type])*c); + return 2.0*k[type]*(1.0-b[type]*powsign(multiplicity[type])*c); } From 69ba5ea9f0145f9d2f89d83276376cbeadf9c8dc Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 30 May 2020 21:05:03 -0400 Subject: [PATCH 11/21] use a smaller bond table --- .../force-styles/tests/bond-table_linear.yaml | 126 +- .../force-styles/tests/bond-table_spline.yaml | 126 +- unittest/force-styles/tests/bond_table.txt | 5500 ++--------------- 3 files changed, 626 insertions(+), 5126 deletions(-) diff --git a/unittest/force-styles/tests/bond-table_linear.yaml b/unittest/force-styles/tests/bond-table_linear.yaml index 925dd07141..2029c08a05 100644 --- a/unittest/force-styles/tests/bond-table_linear.yaml +++ b/unittest/force-styles/tests/bond-table_linear.yaml @@ -1,6 +1,6 @@ --- lammps_version: 5 May 2020 -date_generated: Sat May 30 17:49:16 202 +date_generated: Sat May 30 19:14:23 202 epsilon: 2.5e-13 prerequisites: ! | atom full @@ -18,70 +18,70 @@ bond_coeff: ! | equilibrium: 5 1.5 1.1 1.3 1.2 1 extract: ! "" natoms: 29 -init_energy: 4.83475893645862 +init_energy: 4.83475893645922 init_stress: ! |- - -7.8339576416574289e+01 -1.1712828041793934e+02 -9.5949529209175410e+01 -7.1916460767223889e+00 8.3588128261101549e+00 -4.3565947473672395e+01 + -7.8339576416584222e+01 -1.1712828041795440e+02 -9.5949529209191070e+01 -7.1916460767191772e+00 8.3588128261134056e+00 -4.3565947473673326e+01 init_forces: ! |2 - 21 -1.5332952658292820e+00 5.9630208068565937e-01 -7.4967230017290589e+00 - 22 4.2380253233100085e+00 1.0270453290849293e+00 6.6489894421377107e+00 - 23 -2.7047300574807265e+00 -1.6233474097705887e+00 8.4773355959134855e-01 - 19 1.2597490501066172e+01 8.0591915019105347e+00 1.5261489294230609e+01 - 18 -9.0963607969330091e+00 -4.3343406270249494e+00 -1.7623055551856680e+01 - 20 -3.5011297041331622e+00 -3.7248508748855853e+00 2.3615662576260714e+00 - 28 -8.8466157439204651e-01 3.8018717064217233e-01 -5.9857060538571805e-01 - 4 4.9515988613838893e+00 -1.3881295880649209e+00 3.5132864392373433e+00 - 10 6.1553322543125342e+00 -2.2433216433526839e+00 1.0077919615506953e+01 - 11 -3.6965429185339066e-01 -9.1566640136024458e-01 -1.5024241059647632e+00 - 12 5.3354247763264269e+00 3.4693872991917081e+00 -2.5769463436214668e+00 - 14 3.0021293944565497e+00 -6.1089352579835576e-01 7.7854885458215239e+00 - 3 3.2179063381273167e+01 2.7678516114805031e+01 -6.9925499819540029e+00 - 6 -3.1162678242358261e+01 2.9093203520849517e+01 1.9628673689479532e+00 - 7 -1.6600535560493168e-01 8.5149204191346728e-01 4.2480888750653740e+00 - 15 2.6101748011555559e-01 -1.0029499267003919e+01 -3.5741583918017934e+00 - 8 1.3018665172824278e+01 -1.2902789438539109e+01 3.2406676637843361e+00 - 9 7.4343536239662755e-01 8.0072549738605747e-01 3.2899591078539294e+00 - 16 -1.8652324245821305e+01 1.7955465494586871e+01 2.4259133427837845e+01 - 17 1.2692419458755845e+01 -8.8511461205978339e+00 -3.3673381434834319e+01 - 5 -1.2535323383074031e+00 -1.9263400658911816e+00 6.4006972462384431e+00 - 13 -1.1391739280608441e+01 4.5064543996481614e+00 2.1410854331807777e-01 - 2 -9.4281609567831470e+00 -7.7586487054266042e+00 1.1096676787526944e+01 - 1 -5.9149914305079943e+00 -3.7728809612345962e+01 -2.7769433362962381e+01 - 27 6.6999960289135814e+00 6.3808952243187722e+00 2.0100808779495125e+00 - 29 -5.8153344545215351e+00 -6.7610823949609449e+00 -1.4115102725637942e+00 - 24 -6.6588083188732279e+00 3.5110922792818009e+00 -6.5625174267044821e+00 - 25 7.9844426562465083e+00 -1.2853795683286282e+00 6.7123710742193090e+00 - 26 -1.3256343373732802e+00 -2.2257127109531725e+00 -1.4985364751482658e-01 -run_energy: 2.86713114422783 + 21 -1.5332952658287367e+00 5.9630208068602841e-01 -7.4967230017294506e+00 + 22 4.2380253233101257e+00 1.0270453290849579e+00 6.6489894421378946e+00 + 23 -2.7047300574813891e+00 -1.6233474097709863e+00 8.4773355959155627e-01 + 19 1.2597490501066730e+01 8.0591915019108917e+00 1.5261489294231284e+01 + 18 -9.0963607969320233e+00 -4.3343406270236633e+00 -1.7623055551858396e+01 + 20 -3.5011297041347063e+00 -3.7248508748872284e+00 2.3615662576271133e+00 + 28 -8.8466157439297377e-01 3.8018717064257085e-01 -5.9857060538634543e-01 + 4 4.9515988613837587e+00 -1.3881295880648845e+00 3.5132864392372509e+00 + 10 6.1553322543126443e+00 -2.2433216433510159e+00 1.0077919615507161e+01 + 11 -3.6965429185301762e-01 -9.1566640135932043e-01 -1.5024241059632468e+00 + 12 5.3354247763240288e+00 3.4693872991914869e+00 -2.5769463436209334e+00 + 14 3.0021293944569831e+00 -6.1089352579844391e-01 7.7854885458226475e+00 + 3 3.2179063381275846e+01 2.7678516114804285e+01 -6.9925499819539709e+00 + 6 -3.1162678242358243e+01 2.9093203520849475e+01 1.9628673689479470e+00 + 7 -1.6600535560504284e-01 8.5149204191403749e-01 4.2480888750682189e+00 + 15 2.6101748011559023e-01 -1.0029499267005251e+01 -3.5741583918022681e+00 + 8 1.3018665172824679e+01 -1.2902789438540468e+01 3.2406676637813696e+00 + 9 7.4343536239677965e-01 8.0072549738622134e-01 3.2899591078546022e+00 + 16 -1.8652324245823813e+01 1.7955465494589685e+01 2.4259133427839068e+01 + 17 1.2692419458757071e+01 -8.8511461205986883e+00 -3.3673381434837566e+01 + 5 -1.2535323383072576e+00 -1.9263400658909580e+00 6.4006972462377005e+00 + 13 -1.1391739280608293e+01 4.5064543996481028e+00 2.1410854331807500e-01 + 2 -9.4281609567835503e+00 -7.7586487054269355e+00 1.1096676787527418e+01 + 1 -5.9149914305081630e+00 -3.7728809612347327e+01 -2.7769433362963472e+01 + 27 6.6999960289139739e+00 6.3808952243177526e+00 2.0100808779500099e+00 + 29 -5.8153344545210004e+00 -6.7610823949603231e+00 -1.4115102725636643e+00 + 24 -6.6588083188724507e+00 3.5110922792818133e+00 -6.5625174267038826e+00 + 25 7.9844426562458057e+00 -1.2853795683285150e+00 6.7123710742187175e+00 + 26 -1.3256343373733552e+00 -2.2257127109532981e+00 -1.4985364751483501e-01 +run_energy: 2.86713114422827 run_stress: ! |- - -3.8845087273848300e+01 -8.1129831334544875e+01 -7.2148686127852116e+01 6.0616019783911526e+00 1.8209147944259158e+01 -1.9550003899166470e+01 + -3.8845087273853622e+01 -8.1129831334551824e+01 -7.2148686127852827e+01 6.0616019783982660e+00 1.8209147944257509e+01 -1.9550003899165009e+01 run_forces: ! |2 - 21 -2.4947171840915314e+00 -1.8301499314040919e+00 3.0384167705832650e+00 - 22 -1.2708061166285138e+00 -3.3104329489688905e-01 -1.9230876962598444e+00 - 23 3.7655233007200453e+00 2.1611932263009810e+00 -1.1153290743234205e+00 - 19 -5.5501142419075866e-01 -3.6536974680827755e-01 -6.5214259764583427e-01 - 18 1.2483325913879984e+01 1.3063074718774219e+01 -6.8971702953281424e+00 - 20 -1.1928314489689225e+01 -1.2697704971965942e+01 7.5493128929739770e+00 - 28 -3.6996573174115115e+00 1.5606345314733359e+00 -2.4509265379052425e+00 - 4 6.5221791595551588e+00 -1.6768327218222319e+00 4.6889272682182463e+00 - 10 7.8293718314583023e+00 -8.8088917119520023e+00 2.0632944299940195e+00 - 11 1.4289449452690077e+00 3.5030228307562137e+00 5.7585599974012878e+00 - 12 7.1036941681549770e-01 -1.9280521842092799e+00 -4.9989138600779439e+00 - 14 3.4610701659612890e+00 -5.7128292881995058e-01 8.9192549102642253e+00 - 3 2.2021680087825448e+01 1.6602219779536327e+01 -3.5830697224487231e+00 - 6 -1.8635662486158814e+01 1.6654550461254960e+01 -4.0511489699496028e+00 - 7 -6.6385724496942333e-01 3.0468914215288763e+00 1.4336157841117910e+01 - 15 1.9839135771547717e-01 -4.0967296313574142e+00 -1.5505984773605350e+00 - 8 2.7199518446726696e+00 -2.3615257673646939e+00 1.2945878341893189e+00 - 9 -4.0546571195118779e-02 -4.2574614866546019e-02 -1.7930016735356380e-01 - 16 -1.1166321863119684e+01 1.3119964300692594e+01 3.1795412792274842e+00 - 17 4.9397320214760043e+00 -3.4941707018833084e+00 -1.3257562782908929e+01 - 5 1.0214635110451929e-01 1.5611943221762847e-01 -5.0323627149110661e-01 - 13 -8.1055792591213507e+00 3.0496276199859453e+00 1.2620656378362086e-01 - 2 -4.4977044304338678e+00 -3.8337728675438223e+00 5.0461421358709728e+00 - 1 -6.8241653268551117e+00 -2.9318562716153295e+01 -1.7288842008476681e+01 - 27 2.5775039024627002e+00 -2.8811820695587311e+00 2.1511068222698686e+00 - 29 1.1221534149488113e+00 1.3205475380853953e+00 2.9981971563537368e-01 - 24 4.8856830027720326e+00 -9.4469527796071553e+00 7.4808498283260914e+00 - 25 -9.7142716248056988e+00 1.3432566023936401e+00 -8.1922635057567472e+00 - 26 4.8285886220336662e+00 8.1036961772135143e+00 7.1141367743065576e-01 + 21 -2.4947171840910114e+00 -1.8301499314039715e+00 3.0384167705841398e+00 + 22 -1.2708061166290832e+00 -3.3104329489703527e-01 -1.9230876962607060e+00 + 23 3.7655233007200946e+00 2.1611932263010067e+00 -1.1153290743234339e+00 + 19 -5.5501142419161142e-01 -3.6536974680883855e-01 -6.5214259764683635e-01 + 18 1.2483325913879575e+01 1.3063074718773455e+01 -6.8971702953263447e+00 + 20 -1.1928314489687963e+01 -1.2697704971964617e+01 7.5493128929731812e+00 + 28 -3.6996573174115555e+00 1.5606345314733532e+00 -2.4509265379052705e+00 + 4 6.5221791595563108e+00 -1.6768327218225267e+00 4.6889272682190715e+00 + 10 7.8293718314601763e+00 -8.8088917119526435e+00 2.0632944299954481e+00 + 11 1.4289449452689287e+00 3.5030228307560214e+00 5.7585599974009671e+00 + 12 7.1036941681548416e-01 -1.9280521842093119e+00 -4.9989138600785159e+00 + 14 3.4610701659618748e+00 -5.7128292882004772e-01 8.9192549102657228e+00 + 3 2.2021680087827338e+01 1.6602219779535854e+01 -3.5830697224511052e+00 + 6 -1.8635662486158548e+01 1.6654550461255337e+01 -4.0511489699457819e+00 + 7 -6.6385724496940801e-01 3.0468914215288039e+00 1.4336157841117574e+01 + 15 1.9839135771553212e-01 -4.0967296313585466e+00 -1.5505984773609629e+00 + 8 2.7199518446699056e+00 -2.3615257673625134e+00 1.2945878341872266e+00 + 9 -4.0546571195062713e-02 -4.2574614866487233e-02 -1.7930016735331608e-01 + 16 -1.1166321863120057e+01 1.3119964300693688e+01 3.1795412792241358e+00 + 17 4.9397320214753710e+00 -3.4941707018828492e+00 -1.3257562782907213e+01 + 5 1.0214635110441761e-01 1.5611943221747257e-01 -5.0323627149060390e-01 + 13 -8.1055792591227540e+00 3.0496276199864720e+00 1.2620656378364273e-01 + 2 -4.4977044304335196e+00 -3.8337728675435256e+00 5.0461421358705785e+00 + 1 -6.8241653268559892e+00 -2.9318562716155196e+01 -1.7288842008476870e+01 + 27 2.5775039024616855e+00 -2.8811820695599946e+00 2.1511068222696137e+00 + 29 1.1221534149498700e+00 1.3205475380866414e+00 2.9981971563565679e-01 + 24 4.8856830027728551e+00 -9.4469527796075567e+00 7.4808498283268863e+00 + 25 -9.7142716248066865e+00 1.3432566023937713e+00 -8.1922635057575697e+00 + 26 4.8285886220338314e+00 8.1036961772137861e+00 7.1141367743068373e-01 ... diff --git a/unittest/force-styles/tests/bond-table_spline.yaml b/unittest/force-styles/tests/bond-table_spline.yaml index 26d18ede80..892bd104bb 100644 --- a/unittest/force-styles/tests/bond-table_spline.yaml +++ b/unittest/force-styles/tests/bond-table_spline.yaml @@ -1,6 +1,6 @@ --- lammps_version: 5 May 2020 -date_generated: Sat May 30 17:49:16 202 +date_generated: Sat May 30 19:14:34 202 epsilon: 2.5e-13 prerequisites: ! | atom full @@ -18,70 +18,70 @@ bond_coeff: ! | equilibrium: 5 1.5 1.1 1.3 1.2 1 extract: ! "" natoms: 29 -init_energy: 4.78937402460107 +init_energy: 4.78937402460163 init_stress: ! |- - -7.8339576416574445e+01 -1.1712828041793885e+02 -9.5949529209175566e+01 -7.1916460767222610e+00 8.3588128261093200e+00 -4.3565947473672367e+01 + -7.8339576416584222e+01 -1.1712828041795440e+02 -9.5949529209191070e+01 -7.1916460767191666e+00 8.3588128261134198e+00 -4.3565947473673333e+01 init_forces: ! |2 - 21 -1.5332952658299246e+00 5.9630208068533141e-01 -7.4967230017291628e+00 - 22 4.2380253233101701e+00 1.0270453290849686e+00 6.6489894421379647e+00 - 23 -2.7047300574802455e+00 -1.6233474097703000e+00 8.4773355959119778e-01 - 19 1.2597490501066090e+01 8.0591915019104814e+00 1.5261489294230509e+01 - 18 -9.0963607969330482e+00 -4.3343406270250231e+00 -1.7623055551856499e+01 - 20 -3.5011297041330423e+00 -3.7248508748854579e+00 2.3615662576259906e+00 - 28 -8.8466157439153947e-01 3.8018717064195445e-01 -5.9857060538537499e-01 - 4 4.9515988613840811e+00 -1.3881295880649749e+00 3.5132864392374796e+00 - 10 6.1553322543126345e+00 -2.2433216433526839e+00 1.0077919615507165e+01 - 11 -3.6965429185344967e-01 -9.1566640136039068e-01 -1.5024241059650030e+00 - 12 5.3354247763267493e+00 3.4693872991914692e+00 -2.5769463436214561e+00 - 14 3.0021293944565044e+00 -6.1089352579834655e-01 7.7854885458214067e+00 - 3 3.2179063381272918e+01 2.7678516114805490e+01 -6.9925499819538928e+00 - 6 -3.1162678242358350e+01 2.9093203520849528e+01 1.9628673689475278e+00 - 7 -1.6600535560493834e-01 8.5149204191350147e-01 4.2480888750655446e+00 - 15 2.6101748011555059e-01 -1.0029499267003727e+01 -3.5741583918017250e+00 - 8 1.3018665172824411e+01 -1.2902789438539170e+01 3.2406676637845737e+00 - 9 7.4343536239661878e-01 8.0072549738604804e-01 3.2899591078538903e+00 - 16 -1.8652324245821262e+01 1.7955465494586825e+01 2.4259133427837789e+01 - 17 1.2692419458755815e+01 -8.8511461205978126e+00 -3.3673381434834234e+01 - 5 -1.2535323383073926e+00 -1.9263400658911656e+00 6.4006972462383906e+00 - 13 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-1.9550003899167109e+01 + -3.8845087273853615e+01 -8.1129831334551824e+01 -7.2148686127852827e+01 6.0616019783982731e+00 1.8209147944257509e+01 -1.9550003899165013e+01 run_forces: ! |2 - 21 -2.4947171840917313e+00 -1.8301499314041458e+00 3.0384167705829626e+00 - 22 -1.2708061166283140e+00 -3.3104329489683698e-01 -1.9230876962595420e+00 - 23 3.7655233007200453e+00 2.1611932263009828e+00 -1.1153290743234205e+00 - 19 -5.5501142419030314e-01 -3.6536974680797757e-01 -6.5214259764529880e-01 - 18 1.2483325913879616e+01 1.3063074718774015e+01 -6.8971702953287339e+00 - 20 -1.1928314489689313e+01 -1.2697704971966036e+01 7.5493128929740330e+00 - 28 -3.6996573174120071e+00 1.5606345314735457e+00 -2.4509265379055707e+00 - 4 6.5221791595550105e+00 -1.6768327218221943e+00 4.6889272682181415e+00 - 10 7.8293718314582170e+00 -8.8088917119521764e+00 2.0632944299939311e+00 - 11 1.4289449452690774e+00 3.5030228307563842e+00 5.7585599974015702e+00 - 12 7.1036941681517973e-01 -1.9280521842091973e+00 -4.9989138600781597e+00 - 14 3.4610701659613756e+00 -5.7128292881996534e-01 8.9192549102644509e+00 - 3 2.2021680087825576e+01 1.6602219779536568e+01 -3.5830697224484283e+00 - 6 -1.8635662486158857e+01 1.6654550461254942e+01 -4.0511489699499528e+00 - 7 -6.6385724496943266e-01 3.0468914215289189e+00 1.4336157841118112e+01 - 15 1.9839135771547681e-01 -4.0967296313574080e+00 -1.5505984773605321e+00 - 8 2.7199518446729347e+00 -2.3615257673649324e+00 1.2945878341894013e+00 - 9 -4.0546571195126599e-02 -4.2574614866554270e-02 -1.7930016735359849e-01 - 16 -1.1166321863119922e+01 1.3119964300692846e+01 3.1795412792277027e+00 - 17 4.9397320214761438e+00 -3.4941707018834069e+00 -1.3257562782909305e+01 - 5 1.0214635110453055e-01 1.5611943221764576e-01 -5.0323627149116235e-01 - 13 -8.1055792591211304e+00 3.0496276199858601e+00 1.2620656378361744e-01 - 2 -4.4977044304340001e+00 -3.8337728675439351e+00 5.0461421358711211e+00 - 1 -6.8241653268550539e+00 -2.9318562716153394e+01 -1.7288842008476909e+01 - 27 2.5775039024635351e+00 -2.8811820695585419e+00 2.1511068222702878e+00 - 29 1.1221534149484720e+00 1.3205475380849960e+00 2.9981971563528304e-01 - 24 4.8856830027722999e+00 -9.4469527796071304e+00 7.4808498283262850e+00 - 25 -9.7142716248059315e+00 1.3432566023936721e+00 -8.1922635057569355e+00 - 26 4.8285886220336316e+00 8.1036961772134575e+00 7.1141367743065065e-01 + 21 -2.4947171840910114e+00 -1.8301499314039718e+00 3.0384167705841412e+00 + 22 -1.2708061166290840e+00 -3.3104329489703554e-01 -1.9230876962607073e+00 + 23 3.7655233007200954e+00 2.1611932263010072e+00 -1.1153290743234341e+00 + 19 -5.5501142419161198e-01 -3.6536974680883894e-01 -6.5214259764683702e-01 + 18 1.2483325913879574e+01 1.3063074718773453e+01 -6.8971702953263421e+00 + 20 -1.1928314489687962e+01 -1.2697704971964615e+01 7.5493128929731794e+00 + 28 -3.6996573174115563e+00 1.5606345314733534e+00 -2.4509265379052709e+00 + 4 6.5221791595563108e+00 -1.6768327218225267e+00 4.6889272682190715e+00 + 10 7.8293718314601781e+00 -8.8088917119526471e+00 2.0632944299954499e+00 + 11 1.4289449452689287e+00 3.5030228307560214e+00 5.7585599974009671e+00 + 12 7.1036941681548138e-01 -1.9280521842093092e+00 -4.9989138600785177e+00 + 14 3.4610701659618757e+00 -5.7128292882004783e-01 8.9192549102657246e+00 + 3 2.2021680087827342e+01 1.6602219779535851e+01 -3.5830697224511070e+00 + 6 -1.8635662486158555e+01 1.6654550461255340e+01 -4.0511489699457783e+00 + 7 -6.6385724496940790e-01 3.0468914215288034e+00 1.4336157841117572e+01 + 15 1.9839135771553218e-01 -4.0967296313585475e+00 -1.5505984773609633e+00 + 8 2.7199518446699056e+00 -2.3615257673625139e+00 1.2945878341872261e+00 + 9 -4.0546571195062567e-02 -4.2574614866487080e-02 -1.7930016735331544e-01 + 16 -1.1166321863120061e+01 1.3119964300693690e+01 3.1795412792241358e+00 + 17 4.9397320214753719e+00 -3.4941707018828496e+00 -1.3257562782907215e+01 + 5 1.0214635110441761e-01 1.5611943221747257e-01 -5.0323627149060390e-01 + 13 -8.1055792591227522e+00 3.0496276199864711e+00 1.2620656378364270e-01 + 2 -4.4977044304335196e+00 -3.8337728675435252e+00 5.0461421358705776e+00 + 1 -6.8241653268559892e+00 -2.9318562716155196e+01 -1.7288842008476870e+01 + 27 2.5775039024616855e+00 -2.8811820695599959e+00 2.1511068222696141e+00 + 29 1.1221534149498709e+00 1.3205475380866423e+00 2.9981971563565696e-01 + 24 4.8856830027728533e+00 -9.4469527796075567e+00 7.4808498283268863e+00 + 25 -9.7142716248066847e+00 1.3432566023937711e+00 -8.1922635057575697e+00 + 26 4.8285886220338314e+00 8.1036961772137861e+00 7.1141367743068373e-01 ... diff --git a/unittest/force-styles/tests/bond_table.txt b/unittest/force-styles/tests/bond_table.txt index 4972097d01..8f4b454a8f 100644 --- a/unittest/force-styles/tests/bond_table.txt +++ b/unittest/force-styles/tests/bond_table.txt @@ -1,5025 +1,525 @@ # Bond potential harmonic for bond type 1: i,r,energy,force harmonic_1 -N 1000 EQ 1.5 +N 100 EQ 1.5 1 0.1 490 700 -2 0.105005005005005 486.502759015271 697.497497497497 -3 0.11001001001001 483.018043068093 694.994994994995 -4 0.115015015015015 479.545852158465 692.492492492492 -5 0.12002002002002 476.086186286386 689.98998998999 -6 0.125025025025025 472.639045451858 687.487487487487 -7 0.13003003003003 469.20442965488 684.984984984985 -8 0.135035035035035 465.782338895452 682.482482482482 -9 0.14004004004004 462.372773173574 679.97997997998 -10 0.145045045045045 458.975732489246 677.477477477477 -11 0.15005005005005 455.591216842468 674.974974974975 -12 0.155055055055055 452.21922623324 672.472472472472 -13 0.16006006006006 448.859760661562 669.96996996997 -14 0.165065065065065 445.512820127435 667.467467467467 -15 0.17007007007007 442.178404630857 664.964964964965 -16 0.175075075075075 438.856514171829 662.462462462462 -17 0.18008008008008 435.547148750352 659.95995995996 -18 0.185085085085085 432.250308366424 657.457457457457 -19 0.19009009009009 428.965993020047 654.954954954955 -20 0.195095095095095 425.69420271122 652.452452452452 -21 0.2001001001001 422.434937439942 649.94994994995 -22 0.205105105105105 419.188197206215 647.447447447447 -23 0.21011011011011 415.953982010038 644.944944944945 -24 0.215115115115115 412.732291851411 642.442442442442 -25 0.22012012012012 409.523126730334 639.93993993994 -26 0.225125125125125 406.326486646807 637.437437437437 -27 0.23013013013013 403.14237160083 634.934934934935 -28 0.235135135135135 399.970781592403 632.432432432432 -29 0.24014014014014 396.811716621526 629.92992992993 -30 0.245145145145145 393.6651766882 627.427427427427 -31 0.25015015015015 390.531161792423 624.924924924925 -32 0.255155155155155 387.409671934196 622.422422422422 -33 0.26016016016016 384.30070711352 619.91991991992 -34 0.265165165165165 381.204267330393 617.417417417417 -35 0.27017017017017 378.120352584817 614.914914914915 -36 0.275175175175175 375.048962876791 612.412412412412 -37 0.28018018018018 371.990098206314 609.90990990991 -38 0.285185185185185 368.943758573388 607.407407407408 -39 0.29019019019019 365.909943978012 604.904904904905 -40 0.295195195195195 362.888654420186 602.402402402402 -41 0.3002002002002 359.87988989991 599.8998998999 -42 0.305205205205205 356.883650417184 597.397397397397 -43 0.31021021021021 353.899935972008 594.894894894895 -44 0.315215215215215 350.928746564382 592.392392392392 -45 0.32022022022022 347.970082194306 589.88988988989 -46 0.325225225225225 345.023942861781 587.387387387387 -47 0.33023023023023 342.090328566805 584.884884884885 -48 0.335235235235235 339.169239309379 582.382382382382 -49 0.34024024024024 336.260675089504 579.87987987988 -50 0.345245245245245 333.364635907178 577.377377377377 -51 0.35025025025025 330.481121762403 574.874874874875 -52 0.355255255255255 327.610132655178 572.372372372372 -53 0.36026026026026 324.751668585502 569.86986986987 -54 0.365265265265265 321.905729553377 567.367367367367 -55 0.37027027027027 319.072315558802 564.864864864865 -56 0.375275275275275 316.251426601777 562.362362362362 -57 0.38028028028028 313.443062682302 559.85985985986 -58 0.385285285285285 310.647223800377 557.357357357357 -59 0.39029029029029 307.863909956002 554.854854854855 -60 0.395295295295295 305.093121149177 552.352352352352 -61 0.4003003003003 302.334857379902 549.84984984985 -62 0.405305305305305 299.589118648178 547.347347347347 -63 0.41031031031031 296.855904954003 544.844844844845 -64 0.415315315315315 294.135216297378 542.342342342342 -65 0.42032032032032 291.427052678304 539.83983983984 -66 0.425325325325325 288.731414096779 537.337337337337 -67 0.43033033033033 286.048300552805 534.834834834835 -68 0.435335335335335 283.377712046381 532.332332332332 -69 0.44034034034034 280.719648577506 529.82982982983 -70 0.445345345345345 278.074110146182 527.327327327327 -71 0.45035035035035 275.441096752408 524.824824824825 -72 0.455355355355355 272.820608396184 522.322322322322 -73 0.46036036036036 270.21264507751 519.81981981982 -74 0.465365365365365 267.617206796386 517.317317317317 -75 0.47037037037037 265.034293552812 514.814814814815 -76 0.475375375375375 262.463905346788 512.312312312312 -77 0.48038038038038 259.906042178314 509.80980980981 -78 0.485385385385385 257.360704047391 507.307307307307 -79 0.49039039039039 254.827890954017 504.804804804805 -80 0.495395395395395 252.307602898194 502.302302302302 -81 0.5004004004004 249.79983987992 499.7997997998 -82 0.505405405405405 247.304601899196 497.297297297297 -83 0.51041041041041 244.821888956023 494.794794794795 -84 0.515415415415415 242.3517010504 492.292292292292 -85 0.52042042042042 239.894038182326 489.78978978979 -86 0.525425425425425 237.448900351803 487.287287287287 -87 0.53043043043043 235.01628755883 484.784784784785 -88 0.535435435435435 232.596199803407 482.282282282282 -89 0.54044044044044 230.188637085534 479.77977977978 -90 0.545445445445445 227.793599405211 477.277277277277 -91 0.55045045045045 225.411086762438 474.774774774775 -92 0.555455455455455 223.041099157215 472.272272272272 -93 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4876.52938475666 -2962.72727272727 +85 4.34242424242424 5027.30991735537 -3008.18181818182 +86 4.39292929292929 5180.38613406795 -3053.63636363636 +87 4.44343434343434 5335.7580348944 -3099.09090909091 +88 4.49393939393939 5493.42561983471 -3144.54545454545 +89 4.54444444444444 5653.38888888889 -3190 +90 4.59494949494949 5815.64784205693 -3235.45454545455 +91 4.64545454545454 5980.20247933884 -3280.90909090909 +92 4.6959595959596 6147.05280073462 -3326.36363636364 +93 4.74646464646465 6316.19880624426 -3371.81818181818 +94 4.7969696969697 6487.64049586777 -3417.27272727273 +95 4.84747474747475 6661.37786960514 -3462.72727272727 +96 4.8979797979798 6837.41092745638 -3508.18181818182 +97 4.94848484848485 7015.73966942149 -3553.63636363636 +98 4.9989898989899 7196.36409550046 -3599.09090909091 +99 5.04949494949495 7379.2842056933 -3644.54545454545 +100 5.1 7564.5 -3690 From 0f6e9630582657962002174e752db5be4f53bc96 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 30 May 2020 21:06:38 -0400 Subject: [PATCH 12/21] add a whole bunch of angle style tests --- unittest/force-styles/tests/angle-cosine.yaml | 86 +++++ .../tests/angle-cosine_delta.yaml | 86 +++++ .../tests/angle-cosine_periodic.yaml | 86 +++++ .../tests/angle-cosine_shift.yaml | 86 +++++ .../tests/angle-cosine_shift_exp.yaml | 86 +++++ .../tests/angle-cosine_squared.yaml | 86 +++++ .../force-styles/tests/angle-fourier.yaml | 86 +++++ .../tests/angle-fourier_simple.yaml | 86 +++++ unittest/force-styles/tests/angle-hybrid.yaml | 87 +++++ .../force-styles/tests/angle-quartic.yaml | 86 +++++ .../tests/angle-table_linear.yaml | 86 +++++ .../tests/angle-table_spline.yaml | 86 +++++ unittest/force-styles/tests/angle_table.txt | 309 ++++++++++++++++++ .../force-styles/tests/gen_angle_table.py | 26 ++ .../tests/mol-pair-lj_class2_coul_cut.yaml | 93 ++++++ 15 files changed, 1461 insertions(+) create mode 100644 unittest/force-styles/tests/angle-cosine.yaml create mode 100644 unittest/force-styles/tests/angle-cosine_delta.yaml create mode 100644 unittest/force-styles/tests/angle-cosine_periodic.yaml create mode 100644 unittest/force-styles/tests/angle-cosine_shift.yaml create mode 100644 unittest/force-styles/tests/angle-cosine_shift_exp.yaml create mode 100644 unittest/force-styles/tests/angle-cosine_squared.yaml create mode 100644 unittest/force-styles/tests/angle-fourier.yaml create mode 100644 unittest/force-styles/tests/angle-fourier_simple.yaml create mode 100644 unittest/force-styles/tests/angle-hybrid.yaml create mode 100644 unittest/force-styles/tests/angle-quartic.yaml create mode 100644 unittest/force-styles/tests/angle-table_linear.yaml create mode 100644 unittest/force-styles/tests/angle-table_spline.yaml create mode 100644 unittest/force-styles/tests/angle_table.txt create mode 100644 unittest/force-styles/tests/gen_angle_table.py create mode 100644 unittest/force-styles/tests/mol-pair-lj_class2_coul_cut.yaml diff --git a/unittest/force-styles/tests/angle-cosine.yaml b/unittest/force-styles/tests/angle-cosine.yaml new file mode 100644 index 0000000000..c7b6a726c8 --- /dev/null +++ b/unittest/force-styles/tests/angle-cosine.yaml @@ -0,0 +1,86 @@ +--- +lammps_version: 5 May 2020 +date_generated: Sat May 30 18:19:48 202 +epsilon: 2.5e-13 +prerequisites: ! | + atom full + angle cosine +pre_commands: ! "" +post_commands: ! "" +input_file: in.fourmol +angle_style: cosine +angle_coeff: ! | + 1 75.0 + 2 45.0 + 3 50.0 + 4 100.0 +equilibrium: 4 3.14159 3.14159 3.14159 3.14159 +extract: ! "" +natoms: 29 +init_energy: 1347.86708569396 +init_stress: ! |2- + 9.7042018787767176e+01 -4.8524910053092775e+01 -4.8517108734674437e+01 2.1991310128767722e+02 1.5350601447035655e+02 4.9763634294547245e+01 +init_forces: ! |2 + 21 2.8150140959977318e+01 3.5239325249680071e+01 -1.0531393415595454e+02 + 22 -5.0127223013422530e+01 -3.4176713950473413e+01 3.7229939541731568e+01 + 23 2.1977082053445212e+01 -1.0626112992066599e+00 6.8083994614222973e+01 + 19 -3.1878597250416249e+01 -3.9714261316849502e+01 4.7286024938054524e+01 + 18 2.6035526304046712e+00 2.7207045164302354e+01 -1.1041499405154799e+02 + 20 2.9275044620011577e+01 1.2507216152547148e+01 6.3128969113493469e+01 + 28 -2.8796447607995553e+01 -6.4642561032416026e+01 1.5016412228095177e+00 + 4 2.5166671369903625e+01 -4.5970998375775764e+01 -5.3633248412059402e+01 + 10 8.2178670645325909e+01 1.9072621288721873e+01 -7.6886951157917920e+01 + 11 -1.0020929763545112e+01 -1.2115943894218738e+01 9.8497104655113894e+00 + 12 6.6979049033461408e+01 7.7595116070318483e+01 -1.0318874543141305e+02 + 14 -3.3161888127081639e+01 -3.0793274797589731e+01 1.0371201040858267e+01 + 3 -7.0317530176515874e+01 1.1358851821355583e+02 1.4765007579400029e+02 + 6 -2.3583441276284013e+01 -3.0679575868354412e+01 -1.5829320359296236e+01 + 7 -3.4828997953033323e+00 3.4483131678337138e+00 -8.2728759751699243e-01 + 15 -2.3047356416576058e+01 -1.6057132299108321e+01 4.3375031751393450e+01 + 8 -7.8045139065732556e+00 -1.3403262952966973e+01 3.2209909577834594e+01 + 9 -5.6241875271350636e+00 1.4340730083501185e-01 1.2360001680339678e+00 + 16 -9.7194155564077178e+01 7.6707004469384032e+01 2.2612058731131981e+01 + 17 4.2122303186390909e+01 -5.7366684020008712e+01 3.0956048929719021e+01 + 5 2.9290495956862234e+01 -6.0312939360290926e+01 -1.2415311119598025e+01 + 13 -1.3645701827178776e+01 -3.6259517307595836e+01 3.7147437745981776e+01 + 2 8.7299251768689565e+00 7.0684077933245106e+01 5.6838644716424582e+01 + 1 3.3415489011457268e+01 -5.8279729567984610e+01 -1.2946525484308768e+02 + 27 -1.3169752428031160e+01 1.0811335053602835e+02 -3.6826995619636030e+01 + 29 4.1966200036026713e+01 -4.3470789503612323e+01 3.5325354396826512e+01 + 24 -2.4740144070016164e+01 9.6166406106383718e+01 -5.7253789510605237e+01 + 25 -1.9845138778255858e+01 -6.6488726235552832e+01 1.0873821120110181e+01 + 26 4.4585282848272023e+01 -2.9677679870830886e+01 4.6379968390495058e+01 +run_energy: 1244.44896829426 +run_stress: ! |2- + 7.4057360277435123e+01 -3.8153851541957792e+01 -3.5903508735477303e+01 1.8861542221783722e+02 1.1365123094061245e+02 4.5042317928787789e+01 +run_forces: ! |2 + 21 2.8907713907963231e+01 3.3285055664535903e+01 -1.0618104878004326e+02 + 22 -4.3942601855226357e+01 -2.9895567644474593e+01 4.0574906186582929e+01 + 23 1.5034887947263126e+01 -3.3894880200613144e+00 6.5606142593460334e+01 + 19 -2.5932029699667350e+01 -3.4796220764598054e+01 4.8447905016712532e+01 + 18 3.5067522996202953e+00 2.7473790903689110e+01 -1.0786704322724714e+02 + 20 2.2425277400047054e+01 7.3224298609089438e+00 5.9419138210534612e+01 + 28 -2.2021162614136024e+01 -6.3104302716506822e+01 3.1892598613773089e+00 + 4 2.2801309262832241e+01 -3.3808192611166085e+01 -3.4426038400436340e+01 + 10 7.0855889837651603e+01 1.3914454520313420e+01 -6.8649756458502495e+01 + 11 -6.6251217006404328e+00 -1.0347936786198247e+01 8.6106170239832309e+00 + 12 4.3689890692177016e+01 5.2862453136287321e+01 -7.3061355546777207e+01 + 14 -2.0286133917273787e+01 -2.2246959447705486e+01 8.4897844734619774e+00 + 3 -4.9358598590135983e+01 8.7357911188901411e+01 1.1815063455841008e+02 + 6 -2.1232712811654800e+01 -2.9663128182233024e+01 -1.1376964804336971e+01 + 7 -4.1498538426341085e+00 3.2515740219648457e+00 -8.3236439878832336e-01 + 15 -1.3775932261186291e+01 -1.4001847470995166e+01 2.8511113742212046e+01 + 8 -3.7098598501705879e+00 -1.0707670694548424e+01 2.7700184054685629e+01 + 9 -6.3662264579740047e+00 -5.8853748767646152e-01 1.5854728391634012e+00 + 16 -9.2929554847321441e+01 8.0121150626237551e+01 2.0816143303199841e+01 + 17 4.1344510114969339e+01 -5.8623955074779587e+01 2.8038463507312553e+01 + 5 2.2901749282882996e+01 -4.4340179357063121e+01 -1.4034252770383354e+01 + 13 -1.1000058138069159e+01 -2.3218918724450297e+01 2.4543715090723467e+01 + 2 2.9329284252306067e+00 5.9136887674803816e+01 5.9578880658069693e+01 + 1 2.4907774801316801e+01 -4.9097105331692447e+01 -1.2364427687199722e+02 + 27 -1.4527530941806340e+01 1.0822309703158444e+02 -3.4610780561171154e+01 + 29 3.6548693555942364e+01 -4.5118794315077615e+01 3.1421520699793842e+01 + 24 -2.5318186450837381e+01 9.7042233743697111e+01 -5.7098900235942409e+01 + 25 -1.3448719084456691e+01 -6.3904644057436585e+01 1.3824604979730214e+01 + 26 3.8766905535294072e+01 -3.3137589686260526e+01 4.3274295256212191e+01 +... diff --git a/unittest/force-styles/tests/angle-cosine_delta.yaml b/unittest/force-styles/tests/angle-cosine_delta.yaml new file mode 100644 index 0000000000..dd1f147716 --- /dev/null +++ b/unittest/force-styles/tests/angle-cosine_delta.yaml @@ -0,0 +1,86 @@ +--- +lammps_version: 5 May 2020 +date_generated: Sat May 30 18:25:07 202 +epsilon: 2.5e-13 +prerequisites: ! | + atom full + angle cosine/delta +pre_commands: ! "" +post_commands: ! "" +input_file: in.fourmol +angle_style: cosine/delta +angle_coeff: ! | + 1 75.0 110.1 + 2 45.0 111.0 + 3 50.0 120.0 + 4 100.0 108.5 +equilibrium: 4 1.92161 1.93732 2.0944 1.89368 +extract: ! "" +natoms: 29 +init_energy: 20.6509813301781 +init_stress: ! |2- + 4.0957903125808464e+01 -2.2499632589286239e+01 -1.8458270536522210e+01 3.4849378298981229e+01 -4.9327943096382150e+00 -2.6124108916945312e+00 +init_forces: ! |2 + 21 2.3714039975200185e+00 2.9686059791249670e+00 -8.8717809550958471e+00 + 22 -4.2227815913111986e+00 -2.8790902397071338e+00 3.1362978814995550e+00 + 23 1.8513775937911801e+00 -8.9515739417833140e-02 5.7354830735962921e+00 + 19 -1.9670041679005834e+00 -2.4504879220906073e+00 2.9176882347101909e+00 + 18 1.6064693296025112e-01 1.6787555240920562e+00 -6.8129331975319971e+00 + 20 1.8063572349403323e+00 7.7173239799855109e-01 3.8952449628218062e+00 + 28 -1.3828773692511795e+00 -3.1042973063575339e+00 7.2112563744889890e-02 + 4 -4.3564633502451349e+00 -1.0062417183984063e+01 2.1642186242701555e+00 + 10 8.5785584536205288e+00 1.9092658049053338e+01 -1.3500832217121994e+01 + 11 -8.2548956740792931e+00 -3.8384442674446007e+00 4.3703985032254611e+00 + 12 -2.2390516462227898e+00 -2.4339015686808949e+00 -5.7125783103934324e+00 + 14 5.0293855034635966e+00 -4.3347315249911311e+00 -2.2794877131015276e+00 + 3 -6.0380408211030923e-01 2.6993032298913725e+01 2.7951913775716804e+01 + 6 9.6873286040902009e+00 6.5740743013877889e-02 -2.6313308270088607e+00 + 7 -4.1923658452230708e+00 3.7873664481235689e+00 -9.2297211491112741e-01 + 15 4.2836129602031878e+00 -2.6803643297135773e+00 7.8342386854077528e+00 + 8 -4.1328674241018017e+00 -1.3752082356191012e+01 9.4169257319147466e+00 + 9 -5.2849046978682424e+00 5.1551127779597277e+00 -6.0440022931290430e-02 + 16 -1.6475295059196176e+00 4.5975354658004237e+00 4.3681254253354007e-01 + 17 1.8816655220378866e+00 -2.5626545385335806e+00 1.3828524454567201e+00 + 5 -1.5386439746171837e+01 -2.3440313238754001e+01 -1.0067874149174443e+01 + 13 7.0748633959584506e-01 1.7495942830019429e+00 8.1749690284176868e-01 + 2 -9.3711866901465601e-02 -7.5876216223296211e-01 -6.1013759002635126e-01 + 1 1.6023996455832314e+01 2.4226311046592235e+00 -1.8589204266697926e+01 + 27 -6.3244441950917540e-01 5.1918732409438526e+00 -1.7685243510997071e+00 + 29 2.0153217887603549e+00 -2.0875759345863187e+00 1.6964117873548172e+00 + 24 -1.4568411370574417e+00 5.6628278324597723e+00 -3.3714304805753397e+00 + 25 -1.1685952378028404e+00 -3.9152363566022146e+00 6.4031275969728974e-01 + 26 2.6254363748602820e+00 -1.7475914758575577e+00 2.7311177208780499e+00 +run_energy: 18.2003409008082 +run_stress: ! |2- + 3.3872130383583688e+01 -2.0203108056263353e+01 -1.3669022327320338e+01 2.7054391573877599e+01 -6.9089878415320687e+00 -6.0535185778451464e+00 +run_forces: ! |2 + 21 1.4464845721184005e+00 1.6808149006754534e+00 -5.3420486211475620e+00 + 22 -2.4674896510034650e+00 -1.6244488324559274e+00 1.9343735093145220e+00 + 23 1.0210050788850644e+00 -5.6366068219525944e-02 3.4076751118330399e+00 + 19 -8.5541764115951757e-01 -1.0906509728122966e+00 1.3428911990860488e+00 + 18 1.0218018090007064e-01 7.8114061786890598e-01 -3.0568042156631439e+00 + 20 7.5323746025944693e-01 3.0951035494339063e-01 1.7139130165770950e+00 + 28 -1.0440996822592261e+00 -2.4557418355727911e+00 2.4503330804486828e-02 + 4 -4.1015565110259633e+00 -7.4515930419094056e+00 3.0655976210098754e+00 + 10 8.1976669125303250e+00 1.7001951885483685e+01 -1.2606926799949800e+01 + 11 -7.9443537768101660e+00 -3.3203186581551503e+00 4.1307936358349551e+00 + 12 -1.9853011300072776e+00 -4.0901436821658184e+00 -3.5280196001751740e+00 + 14 4.8390794740814744e+00 -1.8034199364431815e+00 -1.9594281272623011e+00 + 3 1.2007953430748586e+00 2.1045408993510662e+01 2.3898295156139103e+01 + 6 9.7606062512221108e+00 -2.1348704392604301e-01 -2.7476458544163060e+00 + 7 -4.2170497854398583e+00 3.9322852142373952e+00 -9.6285233383016777e-01 + 15 3.6061171450987146e+00 -1.8355059643785232e+00 5.1771161065009146e+00 + 8 -3.5867461049279790e+00 -1.2783941196904046e+01 8.9920414636036909e+00 + 9 -5.1483394330670231e+00 4.9329753685231488e+00 -3.8260817368226015e-02 + 16 -1.1433158990070389e+00 4.4426298066121817e+00 3.4562347063782628e-01 + 17 1.7264447270757763e+00 -2.3839442980642289e+00 1.2778283847099594e+00 + 5 -1.4588100141845420e+01 -1.9866510174530987e+01 -9.7244199677919596e+00 + 13 3.9644789677884618e-01 1.0201817948195213e+00 1.1014712196497394e+00 + 2 -2.5762761865352912e-01 -2.2483967947154540e+00 -1.8914626952462292e+00 + 1 1.3245232650922153e+01 3.6218277280062385e+00 -1.4529750862045901e+01 + 27 -5.4153121699149231e-01 4.1113464239260065e+00 -1.3188046982828696e+00 + 29 1.5856308992507184e+00 -1.6556045883532153e+00 1.2943013674783828e+00 + 24 -8.4693551504412135e-01 3.2461804178277180e+00 -1.9128010708765943e+00 + 25 -6.1009105569295485e-01 -2.2332280205361030e+00 3.7334996274817822e-01 + 26 1.4570265707370762e+00 -1.0129523972916150e+00 1.5394511081284161e+00 +... diff --git a/unittest/force-styles/tests/angle-cosine_periodic.yaml b/unittest/force-styles/tests/angle-cosine_periodic.yaml new file mode 100644 index 0000000000..2514c7bd40 --- /dev/null +++ b/unittest/force-styles/tests/angle-cosine_periodic.yaml @@ -0,0 +1,86 @@ +--- +lammps_version: 5 May 2020 +date_generated: Sat May 30 18:27:17 202 +epsilon: 2.5e-13 +prerequisites: ! | + atom full + angle cosine/periodic +pre_commands: ! "" +post_commands: ! "" +input_file: in.fourmol +angle_style: cosine/periodic +angle_coeff: ! | + 1 75.0 1 2 + 2 45.0 1 2 + 3 50.0 -1 3 + 4 100.0 -1 4 +equilibrium: 4 3.14159 3.14159 3.14159 3.14159 +extract: ! "" +natoms: 29 +init_energy: 946.676664091363 +init_stress: ! |2- + 3.8581448829084906e+00 -6.3926599144452858e+01 6.0068454261544439e+01 1.4347370855129017e+02 1.0109551149053127e+02 4.9470344115369670e+01 +init_forces: ! |2 + 21 1.6243294930835876e+01 2.0333921382774719e+01 -6.0768622624445221e+01 + 22 -2.8924589352090472e+01 -1.9720769613680826e+01 2.1482552755004811e+01 + 23 1.2681294421254595e+01 -6.1315176909389102e-01 3.9286069869440411e+01 + 19 -2.0180190840279820e+01 -2.5140421523544326e+01 2.9933594625645306e+01 + 18 1.6481336531704756e+00 1.7222946144801426e+01 -6.9896289164966490e+01 + 20 1.8532057187109345e+01 7.9174753787429015e+00 3.9962694539321184e+01 + 28 -1.9235439225569891e+01 -4.3179911322776611e+01 1.0030656861974458e+00 + 4 1.1465928779203908e+01 -7.1462736556935234e+00 -1.8983545733370338e+01 + 10 3.7181742871134183e+01 -2.6592777970320334e+01 -1.0034832175946605e+02 + 11 1.1888648487599809e+01 -1.7288532453781471e+00 -1.8714004234488471e+00 + 12 1.3452345752647041e+01 3.9195153629390539e+01 -3.9429673136141247e+01 + 14 -2.1383527724886850e+01 -9.3422692044635554e+00 7.5125645645164223e+00 + 3 -4.4330179925982058e+01 -1.6514501437366098e+00 1.9894582317318523e+01 + 6 2.2512674572611367e+01 -5.4260358088923418e+01 -6.0646506351853276e+01 + 7 -1.5578858996464229e+01 1.3895348629116569e+01 -3.3939856789628062e+00 + 15 -8.0644375221897171e+00 -2.6783296801963008e+00 6.9267625241565547e+00 + 8 -2.6028225001107934e+00 4.7418887884887312e+01 1.2659217319984802e+02 + 9 9.4419020144376677e+00 -1.3812152922900303e+01 1.2280697239365450e+00 + 16 -7.0395776185793807e+01 4.3227686209287491e+01 3.0567216126495769e+01 + 17 2.0782832048872386e+01 -2.8304296512773977e+01 1.5273484998106287e+01 + 5 2.7634466780141157e+01 1.5504150132065057e+01 1.0078115065618357e+01 + 13 -4.6656310032990458e+00 -1.2502935413462930e+01 1.4918864440944628e+01 + 2 4.6997439470662350e+00 3.8052682089524090e+01 3.0599010994189470e+01 + 1 7.9609486050127529e+00 -3.9274211736421961e+01 -3.8917410871887981e+01 + 27 -8.7971258084923178e+00 7.2217511410368814e+01 -2.4599681382405976e+01 + 29 2.8032565034062209e+01 -2.9037600087592210e+01 2.3596615696208531e+01 + 24 -1.5837796600466618e+01 6.1562453937228881e+01 -3.6651923703785549e+01 + 25 -1.2704181131223443e+01 -4.2563815285902912e+01 6.9610494863238124e+00 + 26 2.8541977731690061e+01 -1.8998638651325965e+01 2.9690874217461737e+01 +run_energy: 898.669772734792 +run_stress: ! 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| + atom full + angle cosine/shift +pre_commands: ! "" +post_commands: ! "" +input_file: in.fourmol +angle_style: cosine/shift +angle_coeff: ! | + 1 75.0 110.1 + 2 45.0 111.0 + 3 50.0 120.0 + 4 100.0 108.5 +equilibrium: 4 1.92161 1.93732 2.0944 1.89368 +extract: ! 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| + atom full + angle cosine/shift/exp +pre_commands: ! "" +post_commands: ! "" +input_file: in.fourmol +angle_style: cosine/shift/exp +angle_coeff: ! | + 1 75.0 110.1 2.0 + 2 45.0 111.0 -1.2 + 3 50.0 120.0 1.5 + 4 100.0 108.5 -0.5 +equilibrium: 4 1.92161 1.93732 2.0944 1.89368 +extract: ! 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| + atom full + angle cosine/squared +pre_commands: ! "" +post_commands: ! "" +input_file: in.fourmol +angle_style: cosine/squared +angle_coeff: ! | + 1 75.0 110.1 + 2 45.0 111.0 + 3 50.0 120.0 + 4 100.0 108.5 +equilibrium: 4 1.92161 1.93732 2.0944 1.89368 +extract: ! 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| + atom full + angle fourier +pre_commands: ! "" +post_commands: ! "" +input_file: in.fourmol +angle_style: fourier +angle_coeff: ! | + 1 75.0 1.0 0.0 0.0 + 2 45.0 0.5 0.0 0.5 + 3 50.0 0.0 0.0 1.0 + 4 100.0 0.3 0.3 0.3 +equilibrium: 4 3.14159 1.5708 1.5708 1.82348 +extract: ! 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| + atom full + angle fourier/simple +pre_commands: ! "" +post_commands: ! "" +input_file: in.fourmol +angle_style: fourier/simple +angle_coeff: ! | + 1 75.0 -1.0 1.0 + 2 45.0 1.0 2.0 + 3 50.0 1.0 3.0 + 4 100.0 -0.5 1.5 +equilibrium: 4 3.14159 1.5708 1.0472 2.0944 +extract: ! "" +natoms: 29 +init_energy: 2474.07480135906 +init_stress: ! |- + -7.0442354264952769e+00 2.2461003781604686e+02 -2.1756580238955158e+02 -3.3320762800031582e+02 -2.8001007053395438e+02 3.7586975072452852e+01 +init_forces: ! |2 + 21 -2.8150140959977318e+01 -3.5239325249680071e+01 1.0531393415595454e+02 + 22 5.0127223013422530e+01 3.4176713950473413e+01 -3.7229939541731568e+01 + 23 -2.1977082053445212e+01 1.0626112992066599e+00 -6.8083994614222973e+01 + 19 3.1878597250416249e+01 3.9714261316849502e+01 -4.7286024938054524e+01 + 18 -2.6035526304046712e+00 -2.7207045164302354e+01 1.1041499405154799e+02 + 20 -2.9275044620011577e+01 -1.2507216152547148e+01 -6.3128969113493469e+01 + 28 2.8796447607995553e+01 6.4642561032416026e+01 -1.5016412228095177e+00 + 4 -1.3396308099328937e+01 1.3578455158260965e+01 2.4245617535036750e+01 + 10 1.6929923828056062e+00 -1.3428916347629794e+01 1.6720133889947888e+02 + 11 -2.3777296975199636e+01 3.4577064907562942e+00 3.7428008468976977e+00 + 12 -2.8866139389434991e+01 -2.2688066729001129e+01 4.9253090702776234e+01 + 14 2.6579747202236433e+01 1.9898087991882882e+01 -8.6879875097052892e+00 + 3 3.9857673395254729e+01 -3.2541614473476649e+01 -9.2158358122386659e+01 + 6 -2.3776865744843479e+02 3.1994012309790787e+02 2.9509004899593145e+02 + 7 1.6780899263296703e+02 -1.5080276321724679e+02 3.6784669264101240e+01 + 15 -1.8828857716055332e+00 3.8599279066075134e+00 -1.0968906777993730e+01 + 8 8.2666087648516054e+01 -1.7012016989435693e+02 -4.4795184795514245e+02 + 9 -1.8883804028875325e+01 2.7624305845800592e+01 -2.4561394478730989e+00 + 16 8.1756766325265687e+01 -6.4206874468906435e+01 -2.3643292471619979e+01 + 17 -3.3596277150108683e+01 4.5755024529181206e+01 -2.4690197843957804e+01 + 5 -2.0423095365606407e+01 2.0995562428071779e+01 2.3190571356446839e+00 + 13 3.0183849130211904e+00 8.4658051252814168e+00 -1.7589726768324930e+01 + 2 -7.2545117444979645e+00 -5.8738014716827998e+01 -4.7232548651068313e+01 + 1 -1.7531668526974425e+01 4.8951421273695203e+01 9.6742382168205296e+01 + 27 1.3169752428031160e+01 -1.0811335053602835e+02 3.6826995619636030e+01 + 29 -4.1966200036026713e+01 4.3470789503612323e+01 -3.5325354396826512e+01 + 24 2.4740144070016164e+01 -9.6166406106383718e+01 5.7253789510605237e+01 + 25 1.9845138778255858e+01 6.6488726235552832e+01 -1.0873821120110181e+01 + 26 -4.4585282848272023e+01 2.9677679870830886e+01 -4.6379968390495058e+01 +run_energy: 2264.52119449875 +run_stress: ! |2- + 6.3465747478652929e+01 4.5575565685939273e+02 -5.1922140433804566e+02 -5.0093487079778293e+02 -5.7026046397097844e+02 2.9178827815477780e+02 +run_forces: ! |2 + 21 -2.7706029791467422e+01 -3.2475509891611665e+01 1.0287740945126555e+02 + 22 5.3850377475933037e+01 3.4216381345914968e+01 -3.4629285296623365e+01 + 23 -2.6144347684465615e+01 -1.7408714543033010e+00 -6.8248124154642184e+01 + 19 3.4830159165832384e+01 4.2341647624973504e+01 -4.5437970543995831e+01 + 18 -3.6592504729843824e+00 -2.7267345087455325e+01 1.0632644718119943e+02 + 20 -3.1170908692848002e+01 -1.5074302537518179e+01 -6.0888476637203595e+01 + 28 3.3278447704348693e+01 6.5031147897006932e+01 2.3912434337628161e+00 + 4 -1.2100098158393333e+01 9.7391765072594723e+00 2.2619708738388418e+01 + 10 -6.8139363080782516e+01 1.7562229879133465e+01 3.4018026693549120e+02 + 11 -1.0668428489623540e+01 -7.2121673107166799e+00 6.8168864165206813e+00 + 12 -2.8421811860280471e+01 -1.7764509747815794e+01 4.9394588697851503e+01 + 14 2.0545024971971891e+01 1.7329209701933543e+01 -5.7555689654765274e+00 + 3 2.0054398888001650e+01 -1.6434932735116803e+01 -1.5323295301328767e+02 + 6 -4.3423432172962424e+02 5.6311907807588784e+02 6.3024845753385500e+02 + 7 3.9363332585567201e+02 -3.4972930654174473e+02 1.5881681757024674e+02 + 15 3.0038579400106791e+00 5.3021217104708391e+00 -1.4758579566258796e+01 + 8 7.6726935425838292e+01 -2.0227510089580079e+02 -9.6509096803490706e+02 + 9 -5.4835735651978865e+00 6.2083739370896254e+00 -7.3341578466841417e-01 + 16 1.1918407275705373e+02 -9.0904491340025544e+01 -8.5064683623338340e+01 + 17 -3.1660921800734172e+01 4.3655755898374728e+01 -2.5439222105282020e+01 + 5 -1.8258726159388036e+01 2.5865257320590153e+01 3.0667577123388234e+00 + 13 2.4114212717272068e+00 8.4290572461023316e+00 -1.4591754542306489e+01 + 2 -9.8928655704830479e+00 -5.8601444758224687e+01 -4.2727594230889892e+01 + 1 -1.6698926695768151e+01 4.5711693052603088e+01 9.6251256261722901e+01 + 27 1.3674003146699775e+01 -1.0587503079229145e+02 3.4028492557727340e+01 + 29 -4.6952450851048468e+01 4.0843882895284516e+01 -3.6419735991490157e+01 + 24 2.4832657887803705e+01 -9.5172063279851187e+01 5.6152805766154692e+01 + 25 2.3601261694681085e+01 6.8888870386744443e+01 -7.7497899517082542e+00 + 26 -4.8433919582484791e+01 2.6283192893106747e+01 -4.8403015814446441e+01 +... diff --git a/unittest/force-styles/tests/angle-hybrid.yaml b/unittest/force-styles/tests/angle-hybrid.yaml new file mode 100644 index 0000000000..218a20d3cd --- /dev/null +++ b/unittest/force-styles/tests/angle-hybrid.yaml @@ -0,0 +1,87 @@ +--- +lammps_version: 5 May 2020 +date_generated: Sat May 30 19:08:46 202 +epsilon: 2.5e-13 +prerequisites: ! | + atom full + angle harmonic + angle cosine/shift +pre_commands: ! "" +post_commands: ! "" +input_file: in.fourmol +angle_style: hybrid harmonic cosine/shift +angle_coeff: ! | + 1 harmonic 75.0 110.1 + 2 cosine/shift 45.0 111.0 + 3 cosine/shift 50.0 120.0 + 4 harmonic 100.0 108.5 +equilibrium: 4 1.92161 1.93732 2.0944 1.89368 +extract: ! "" +natoms: 29 +init_energy: -669.446517131318 +init_stress: ! |2- + 1.1051961830323793e+02 -7.7252863271262299e+01 -3.3266755031975606e+01 7.0840668443491779e+01 -3.2285179825521766e+01 -8.4954399672475240e+00 +init_forces: ! |2 + 21 3.4186149299343622e+00 4.2795410364249307e+00 -1.2789555411020601e+01 + 22 -6.0875600315279446e+00 -4.1504951869796436e+00 4.5212856070195588e+00 + 23 2.6689451015935823e+00 -1.2904584944528708e-01 8.2682698040010418e+00 + 19 -1.9328033033421517e+00 -2.4078805870919515e+00 2.8669575541313312e+00 + 18 1.5785371874873189e-01 1.6495665212200037e+00 -6.6944747776989910e+00 + 20 1.7749495845934198e+00 7.5831406587194772e-01 3.8275172235676602e+00 + 28 -6.2799575211499037e-01 -1.4097313073755557e+00 3.2747938980615732e-02 + 4 -1.7139238879078722e+01 -2.2545410094742259e+01 1.5248026546532433e+01 + 10 -3.0032116527868182e+00 4.1994567576444879e+01 -2.5298415596686368e+01 + 11 -5.0638585095561384e+00 -1.5891547554535275e+00 2.2144297567629816e+00 + 12 -6.1790965307809529e+00 -1.1264206622804947e+01 -1.1188782345140234e+01 + 14 8.3991712605582194e+00 -1.5193439937013558e+01 -4.4309323454131615e+00 + 3 -7.8464038683293458e+00 5.3597306198902082e+01 4.5949203134963497e+01 + 6 2.8648764882943190e+01 1.2337790027065864e+01 -5.2639289744319786e+00 + 7 -4.0343336515091934e+00 3.5987946950438578e+00 -8.7899903829119208e-01 + 15 1.5624743100389253e+01 -5.1855624450998707e+00 1.5692344788719437e+01 + 8 -1.6174053254902834e+01 -2.2525177258640070e+01 3.0320903941419374e+01 + 9 -3.8661516758898671e+00 4.0199545660210578e+00 -1.0475700025519963e-01 + 16 2.6595219522074176e+00 6.8884790729300924e+00 1.0406161101465226e+00 + 17 1.4664194297570587e+00 -1.9971277376602155e+00 1.0776844613215855e+00 + 5 -4.3688256328733658e+01 -4.9752032532686762e+01 -2.3529307815343643e+01 + 13 3.4429826666366048e+00 8.7466730778639725e+00 -9.1039098685779152e-01 + 2 -1.1124882516177386e+00 -9.0075464203887741e+00 -7.2431691227364725e+00 + 1 4.7865489310693519e+01 7.8760925902181782e+00 -3.2694525514709809e+01 + 27 -2.8720725187343144e-01 2.3577465459556626e+00 -8.0312673032167137e-01 + 29 9.1520300398842180e-01 -9.4801523858010661e-01 7.7037879134105569e-01 + 24 -1.3053945393770472e+00 5.0741459325182818e+00 -3.0209518576072751e+00 + 25 -1.0471133765834191e+00 -3.5082261409793545e+00 5.7374874908500728e-01 + 26 2.3525079159604663e+00 -1.5659197915389276e+00 2.4472031085222676e+00 +run_energy: -678.497727741936 +run_stress: ! 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| + atom full + angle quartic +pre_commands: ! "" +post_commands: ! "" +input_file: in.fourmol +angle_style: quartic +angle_coeff: ! | + 1 110.1 75.0 10.0 -2.0 + 2 111.0 45.0 -5.0 2.0 + 3 120.0 50.0 -9.5 -1.5 + 4 108.5 100.0 5.0 -2.0 +equilibrium: 4 1.92161 1.93732 2.0944 1.89368 +extract: ! "" +natoms: 29 +init_energy: 41.0458477552901 +init_stress: ! |2- + 8.9219936238979074e+01 -8.4659896678146225e+01 -4.5600395608328208e+00 9.1474094820946405e+01 -2.5970677094019297e+01 -1.7436792207668637e+00 +init_forces: ! |2 + 21 3.3782476603682650e+00 4.2290078847897892e+00 -1.2638535351292170e+01 + 22 -6.0156776517253148e+00 -4.1014858187180927e+00 4.4678979167928112e+00 + 23 2.6374299913570498e+00 -1.2752206607169603e-01 8.1706374344993584e+00 + 19 -1.9216019382035907e+00 -2.3939259598314173e+00 2.8503423929584120e+00 + 18 1.5693889356236790e-01 1.6400066260705177e+00 -6.6556776293982676e+00 + 20 1.7646630446412228e+00 7.5391933376089948e-01 3.8053352364398561e+00 + 28 -6.2670131824814423e-01 -1.4068255489507977e+00 3.2680438458290273e-02 + 4 -1.6179136028073493e+01 -2.4462875151875991e+01 1.3137258098814669e+01 + 10 1.0898986869462728e+01 3.9509031663574078e+01 -6.4542955775408899e+01 + 11 -2.1169013493623815e+01 -7.2124400996776874e+00 9.6040829656769322e+00 + 12 -1.2046445211756732e+01 -9.5650692405865598e+00 -8.4621174523706451e+00 + 14 1.5514961320819891e+01 -9.1687270338536226e+00 -6.7020890356184353e+00 + 3 -6.5649615969867270e+00 5.1788140345142175e+01 5.0352071932004861e+01 + 6 4.7596133885188237e+01 -8.8733770961824039e+00 -3.0815175228229382e+01 + 7 -1.6680750910954941e+01 1.4883375002140310e+01 -3.6350862263043013e+00 + 15 1.2462880338742753e+01 -6.2171029825972948e+00 1.8356058192142388e+01 + 8 -5.5696067817406618e+00 -2.4497196872169894e+01 7.7788086989337131e+01 + 9 -1.5553406382929449e+01 1.6140400348569258e+01 -4.1370659686128564e-01 + 16 5.6723320122339960e-01 1.0660807008290243e+01 6.0182700098514026e+00 + 17 1.4645779590011379e+00 -1.9946198246783553e+00 1.0763311483612115e+00 + 5 -4.4551805212962975e+01 -4.6760978888881695e+01 -2.2798246832268603e+01 + 13 2.9050237664837049e+00 7.3484008620017702e+00 -1.0256500208909891e-01 + 2 -1.1172658072754227e+00 -9.0462291249476792e+00 -7.2742747488602291e+00 + 1 4.8022594085382373e+01 7.4684610857333489e+00 -3.1585942438177707e+01 + 27 -2.8661525615948458e-01 2.3528867249007490e+00 -8.0147131396639093e-01 + 29 9.1331657440762881e-01 -9.4606117594995109e-01 7.6879087550810066e-01 + 24 -1.2988256046031121e+00 5.0486120937755166e+00 -3.0057499894293294e+00 + 25 -1.0418441501049831e+00 -3.4905722378894088e+00 5.7086156211150829e-01 + 26 2.3406697547080952e+00 -1.5580398558861079e+00 2.4348884273178211e+00 +run_energy: 29.1502240990426 +run_stress: ! |2- + 6.7042207793770658e+01 -7.3107350065369147e+01 6.0651422715984635e+00 5.7540451643703122e+01 -2.5791549664995877e+01 -1.5308659267071452e+01 +run_forces: ! |2 + 21 6.1228887112492458e-01 7.1133508406083412e-01 -2.2610073612225863e+00 + 22 -1.0420455963088935e+00 -6.8645646043483677e-01 8.1967897514834509e-01 + 23 4.2975672518396890e-01 -2.4878623625997381e-02 1.4413283860742414e+00 + 19 9.8413110740128806e-01 1.2535706485393892e+00 -1.5396471964240221e+00 + 18 -1.1728343467585933e-01 -8.9608593127973857e-01 3.5063388996752507e+00 + 20 -8.6684767272542873e-01 -3.5748471725965059e-01 -1.9666917032512286e+00 + 28 -2.8483529459502294e-02 -6.6616967348837736e-02 5.7864060974736550e-04 + 4 -1.1662621900315891e+01 -1.4143057614013497e+01 1.1699960518779212e+01 + 10 1.2011527626439079e+01 3.3455416635530291e+01 -4.9114814894541034e+01 + 11 -2.0302324661356725e+01 -3.8324358769074571e+00 8.0903961686405310e+00 + 12 -6.4231252649457105e+00 -1.2762378393911021e+01 -4.6797365453575672e+00 + 14 1.3080567738382573e+01 -4.5027878071955296e-01 -4.8692982659115724e+00 + 3 -7.5168987159123155e+00 3.1094483404615445e+01 3.8504999248894983e+01 + 6 4.4144378475751395e+01 -5.9596786168782065e+00 -2.5355426543615081e+01 + 7 -1.4716836057781308e+01 1.3465396691744385e+01 -3.1116020272731171e+00 + 15 7.4303134887284399e+00 -3.4674445784365719e+00 9.4896710017867782e+00 + 8 -7.8265825645814804e+00 -2.3835380160539565e+01 6.2777165990707303e+01 + 9 -1.2958821825205867e+01 1.3585230611436817e+01 -6.6441623486441470e-01 + 16 3.7309073685486296e+00 8.1130889110521132e+00 4.0047679021986848e+00 + 17 5.4410389077337018e-01 -7.5118672863729063e-01 4.0271190485941960e-01 + 5 -3.5082415370053397e+01 -3.4273036378440537e+01 -2.0798846041201188e+01 + 13 8.1367027229927757e-01 2.1471772074435997e+00 1.9791984184110607e+00 + 2 -1.7716323417624196e+00 -1.3768088852791305e+01 -1.1479285999653328e+01 + 1 3.6505789840992350e+01 1.1382172519452340e+01 -1.6875444601860664e+01 + 27 -1.4670545669870434e-02 1.1144302048037638e-01 -3.5750197695858035e-02 + 29 4.3154075129372728e-02 -4.4826053131538646e-02 3.5171557086110666e-02 + 24 4.1477192992804562e-01 -1.5897532403332193e+00 9.3677806890565296e-01 + 25 3.0042900402130596e-01 1.0946631641767579e+00 -1.8191974356268292e-01 + 26 -7.1520093394935158e-01 4.9509007615646139e-01 -7.5485832534297004e-01 +... diff --git a/unittest/force-styles/tests/angle-table_linear.yaml b/unittest/force-styles/tests/angle-table_linear.yaml new file mode 100644 index 0000000000..1ad625b9f3 --- /dev/null +++ b/unittest/force-styles/tests/angle-table_linear.yaml @@ -0,0 +1,86 @@ +--- +lammps_version: 5 May 2020 +date_generated: Sat May 30 21:05:53 202 +epsilon: 2.5e-13 +prerequisites: ! | + atom full + angle table +pre_commands: ! "" +post_commands: ! "" +input_file: in.fourmol +angle_style: table linear 1000 +angle_coeff: ! | + 1 ${input_dir}/angle_table.txt harmonic_1 + 2 ${input_dir}/angle_table.txt harmonic_2 + 3 ${input_dir}/angle_table.txt harmonic_3 + 4 ${input_dir}/angle_table.txt harmonic_4 +equilibrium: 4 1.92161 1.93732 2.0944 1.89368 +extract: ! "" +natoms: 29 +init_energy: 41.5339263499027 +init_stress: ! |2- + 8.9723357320869255e+01 -8.7188643750026586e+01 -2.5347135708426785e+00 9.2043419883119654e+01 -2.8187238090404918e+01 -1.5291148024925572e+00 +init_forces: ! |2 + 21 3.4186149299343822e+00 4.2795410364249564e+00 -1.2789555411020675e+01 + 22 -6.0875600315279801e+00 -4.1504951869796685e+00 4.5212856070195855e+00 + 23 2.6689451015935979e+00 -1.2904584944528774e-01 8.2682698040010898e+00 + 19 -1.9328033033421668e+00 -2.4078805870919702e+00 2.8669575541313530e+00 + 18 1.5785371874873322e-01 1.6495665212200166e+00 -6.6944747776990425e+00 + 20 1.7749495845934335e+00 7.5831406587195360e-01 3.8275172235676891e+00 + 28 -6.2799575211499337e-01 -1.4097313073755626e+00 3.2747938980615898e-02 + 4 -1.6032230038990633e+01 -2.4560529343731371e+01 1.2891625920422312e+01 + 10 9.9863759179365168e+00 4.1873540105704564e+01 -6.6085640966037303e+01 + 11 -2.0441876158908627e+01 -6.5186824168985842e+00 9.0023620309811001e+00 + 12 -1.0772126658369586e+01 -1.0807367300158258e+01 -9.6049647456797853e+00 + 14 1.5267407478336397e+01 -9.4754911480231616e+00 -6.6307012925544209e+00 + 3 -5.9057050592858733e+00 5.3263619873546141e+01 5.2353380124691299e+01 + 6 4.7083124388174781e+01 -9.5212933434476170e+00 -3.2526392870546800e+01 + 7 -1.6208182775476292e+01 1.4458587960739091e+01 -3.5314745459502683e+00 + 15 1.2402914209534778e+01 -6.2644630791613922e+00 1.8484576795819923e+01 + 8 -6.5664612141880827e+00 -2.5126850154274230e+01 8.2187944731423272e+01 + 9 -1.5504395262358326e+01 1.6121044185227845e+01 -4.2007069622478044e-01 + 16 3.8927757686510223e-01 1.0690061587911153e+01 6.1542759189377412e+00 + 17 1.4664194297570774e+00 -1.9971277376602408e+00 1.0776844613215992e+00 + 5 -4.4802331573497604e+01 -4.8300919461089265e+01 -2.3310767889219282e+01 + 13 2.8847886813946344e+00 7.2973241014859340e+00 -1.0414233993843336e-01 + 2 -1.1124882516177403e+00 -9.0075464203887918e+00 -7.2431691227364867e+00 + 1 4.7865489310693469e+01 7.8760925902181818e+00 -3.2694525514709696e+01 + 27 -2.8720725187343266e-01 2.3577465459556737e+00 -8.0312673032167525e-01 + 29 9.1520300398842602e-01 -9.4801523858011116e-01 7.7037879134105935e-01 + 24 -1.3053945393770574e+00 5.0741459325183227e+00 -3.0209518576072991e+00 + 25 -1.0471133765834275e+00 -3.5082261409793829e+00 5.7374874908501183e-01 + 26 2.3525079159604849e+00 -1.5659197915389398e+00 2.4472031085222872e+00 +run_energy: 29.2317863480852 +run_stress: ! |2- + 6.7161703985479718e+01 -7.4680138065367373e+01 7.5184340798876619e+00 5.7521437901240908e+01 -2.7304190748521801e+01 -1.4932945649428698e+01 +run_forces: ! |2 + 21 6.0524643645662701e-01 7.0314728523699277e-01 -2.2349906198624629e+00 + 22 -1.0299517357238868e+00 -6.7850914711871457e-01 8.1029011311054400e-01 + 23 4.2470529926725975e-01 -2.4638138118278224e-02 1.4247005067519189e+00 + 19 9.8256914435042153e-01 1.2515894863018675e+00 -1.5372413162209080e+00 + 18 -1.1709942604030232e-01 -8.9468235295759801e-01 3.5008479949198072e+00 + 20 -8.6546971831011921e-01 -3.5690713334426949e-01 -1.9636066786988995e+00 + 28 -2.8257906393443950e-02 -6.6089589395111545e-02 5.7412954785172367e-04 + 4 -1.1598618479874556e+01 -1.4069946914275876e+01 1.1631964860700622e+01 + 10 1.1736432849972310e+01 3.5147252452549331e+01 -4.9691358934493351e+01 + 11 -1.9930599656448695e+01 -3.2836744898198669e+00 7.6150969595859648e+00 + 12 -5.8293065548538623e+00 -1.3423749355667571e+01 -5.2738511429384243e+00 + 14 1.2984672111772394e+01 -7.2763363322055064e-01 -4.8588140465034968e+00 + 3 -7.1131175159873807e+00 3.1523130842685656e+01 3.9133327910920094e+01 + 6 4.3880849952881213e+01 -6.1732167988806506e+00 -2.6034788339533918e+01 + 7 -1.4366916728367732e+01 1.3135040103127022e+01 -3.0387136809768114e+00 + 15 7.4743142834562484e+00 -3.4640965582760916e+00 9.4855052919847438e+00 + 8 -8.5333281419768188e+00 -2.4737111100998334e+01 6.5176870591189896e+01 + 9 -1.2996571868203622e+01 1.3674206710496632e+01 -6.7871105914534136e-01 + 16 3.6043562512330491e+00 8.0382102532623296e+00 4.0048096667552056e+00 + 17 5.4695804680835325e-01 -7.5537048761029524e-01 4.0487452808956131e-01 + 5 -3.5092143924598346e+01 -3.4761325046913385e+01 -2.1062123798094682e+01 + 13 7.7658418286979880e-01 2.0512357329016995e+00 1.8932242747136030e+00 + 2 -1.7637583558697996e+00 -1.3758538851839569e+01 -1.1469071109412802e+01 + 1 3.6220193547187456e+01 1.1585587142479525e+01 -1.7238241972840854e+01 + 27 -1.4554421797121776e-02 1.1056084388026387e-01 -3.5467198058463649e-02 + 29 4.2812328190565727e-02 -4.4471254485152323e-02 3.4893068510611927e-02 + 24 4.1516966455942850e-01 -1.5912776575034657e+00 9.3767616296742551e-01 + 25 3.0070697634260091e-01 1.0957067953103119e+00 -1.8209981159009136e-01 + 26 -7.1587664090202940e-01 4.9557086219315372e-01 -7.5557635137733414e-01 +... diff --git a/unittest/force-styles/tests/angle-table_spline.yaml b/unittest/force-styles/tests/angle-table_spline.yaml new file mode 100644 index 0000000000..c6b1888735 --- /dev/null +++ b/unittest/force-styles/tests/angle-table_spline.yaml @@ -0,0 +1,86 @@ +--- +lammps_version: 5 May 2020 +date_generated: Sat May 30 21:05:47 202 +epsilon: 2.5e-13 +prerequisites: ! | + atom full + angle table +pre_commands: ! "" +post_commands: ! "" +input_file: in.fourmol +angle_style: table spline 1000 +angle_coeff: ! | + 1 ${input_dir}/angle_table.txt harmonic_1 + 2 ${input_dir}/angle_table.txt harmonic_2 + 3 ${input_dir}/angle_table.txt harmonic_3 + 4 ${input_dir}/angle_table.txt harmonic_4 +equilibrium: 4 1.92161 1.93732 2.0944 1.89368 +extract: ! "" +natoms: 29 +init_energy: 41.530817896491 +init_stress: ! |2- + 8.9723357320869255e+01 -8.7188643750026586e+01 -2.5347135708426856e+00 9.2043419883119654e+01 -2.8187238090404925e+01 -1.5291148024925572e+00 +init_forces: ! |2 + 21 3.4186149299343822e+00 4.2795410364249564e+00 -1.2789555411020675e+01 + 22 -6.0875600315279801e+00 -4.1504951869796685e+00 4.5212856070195855e+00 + 23 2.6689451015935979e+00 -1.2904584944528774e-01 8.2682698040010898e+00 + 19 -1.9328033033421659e+00 -2.4078805870919697e+00 2.8669575541313526e+00 + 18 1.5785371874873277e-01 1.6495665212200161e+00 -6.6944747776990408e+00 + 20 1.7749495845934331e+00 7.5831406587195349e-01 3.8275172235676886e+00 + 28 -6.2799575211499337e-01 -1.4097313073755626e+00 3.2747938980615898e-02 + 4 -1.6032230038990633e+01 -2.4560529343731371e+01 1.2891625920422312e+01 + 10 9.9863759179365168e+00 4.1873540105704564e+01 -6.6085640966037303e+01 + 11 -2.0441876158908627e+01 -6.5186824168985842e+00 9.0023620309811001e+00 + 12 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7.8760925902181818e+00 -3.2694525514709696e+01 + 27 -2.8720725187343266e-01 2.3577465459556737e+00 -8.0312673032167525e-01 + 29 9.1520300398842602e-01 -9.4801523858011116e-01 7.7037879134105935e-01 + 24 -1.3053945393770574e+00 5.0741459325183227e+00 -3.0209518576072991e+00 + 25 -1.0471133765834275e+00 -3.5082261409793829e+00 5.7374874908501183e-01 + 26 2.3525079159604849e+00 -1.5659197915389398e+00 2.4472031085222872e+00 +run_energy: 29.2286477697792 +run_stress: ! |2- + 6.7161703985479718e+01 -7.4680138065367373e+01 7.5184340798876583e+00 5.7521437901240908e+01 -2.7304190748521801e+01 -1.4932945649428698e+01 +run_forces: ! |2 + 21 6.0524643645662701e-01 7.0314728523699277e-01 -2.2349906198624629e+00 + 22 -1.0299517357238868e+00 -6.7850914711871457e-01 8.1029011311054400e-01 + 23 4.2470529926725975e-01 -2.4638138118278224e-02 1.4247005067519189e+00 + 19 9.8256914435042153e-01 1.2515894863018675e+00 -1.5372413162209080e+00 + 18 -1.1709942604030232e-01 -8.9468235295759801e-01 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-6.7871105914534136e-01 + 16 3.6043562512330491e+00 8.0382102532623296e+00 4.0048096667552064e+00 + 17 5.4695804680835325e-01 -7.5537048761029524e-01 4.0487452808956131e-01 + 5 -3.5092143924598346e+01 -3.4761325046913385e+01 -2.1062123798094682e+01 + 13 7.7658418286979880e-01 2.0512357329016995e+00 1.8932242747136030e+00 + 2 -1.7637583558697996e+00 -1.3758538851839569e+01 -1.1469071109412802e+01 + 1 3.6220193547187456e+01 1.1585587142479525e+01 -1.7238241972840854e+01 + 27 -1.4554421797121787e-02 1.1056084388026388e-01 -3.5467198058463649e-02 + 29 4.2812328190565740e-02 -4.4471254485152323e-02 3.4893068510611927e-02 + 24 4.1516966455942844e-01 -1.5912776575034655e+00 9.3767616296742529e-01 + 25 3.0070697634260085e-01 1.0957067953103119e+00 -1.8209981159009131e-01 + 26 -7.1587664090202929e-01 4.9557086219315361e-01 -7.5557635137733403e-01 +... diff --git a/unittest/force-styles/tests/angle_table.txt b/unittest/force-styles/tests/angle_table.txt new file mode 100644 index 0000000000..0fa5eef7e8 --- /dev/null +++ b/unittest/force-styles/tests/angle_table.txt @@ -0,0 +1,309 @@ +# generated by gen_angle.py + +harmonic_1 +N 73 EQ 110.1 + +1 0 276.943155662151 5.03075668777749 +2 2.5 264.509053358232 4.91652515535748 +3 5 252.360529885364 4.80229362293746 +4 7.5 240.497585243545 4.68806209051744 +5 10 228.920219432776 4.57383055809743 +6 12.5 217.628432453058 4.45959902567741 +7 15 206.622224304389 4.3453674932574 +8 17.5 195.901594986771 4.23113596083738 +9 20 185.466544500202 4.11690442841737 +10 22.5 175.317072844684 4.00267289599735 +11 25 165.453180020216 3.88844136357733 +12 27.5 155.874866026797 3.77420983115732 +13 30 146.582130864429 3.6599782987373 +14 32.5 137.574974533111 3.54574676631729 +15 35 128.853397032843 3.43151523389727 +16 37.5 120.417398363624 3.31728370147726 +17 40 112.266978525456 3.20305216905724 +18 42.5 104.402137518338 3.08882063663722 +19 45 96.8228753422702 2.97458910421721 +20 47.5 89.5291919972521 2.86035757179719 +21 50 82.5210874832842 2.74612603937718 +22 52.5 75.7985618003663 2.63189450695716 +23 55 69.3616149484984 2.51766297453715 +24 57.5 63.2102469276805 2.40343144211713 +25 60 57.3444577379127 2.28919990969711 +26 62.5 51.764247379195 2.1749683772771 +27 65 46.4696158515272 2.06073684485708 +28 67.5 41.4605631549095 1.94650531243707 +29 70 36.7370892893419 1.83227378001705 +30 72.5 32.2991942548243 1.71804224759704 +31 75 28.1468780513567 1.60381071517702 +32 77.5 24.2801406789392 1.489579182757 +33 80 20.6989821375717 1.37534765033699 +34 82.5 17.4034024272542 1.26111611791697 +35 85 14.3934015479868 1.14688458549696 +36 87.5 11.6689794997694 1.03265305307694 +37 90 9.23013628260211 0.918421520656926 +38 92.5 7.07687189648481 0.80418998823691 +39 95 5.20918634141755 0.689958455816895 +40 97.5 3.62707961740034 0.575726923396879 +41 100 2.33055172443316 0.461495390976863 +42 102.5 1.31960266251602 0.347263858556847 +43 105 0.59423243164892 0.233032326136832 +44 107.5 0.154441031831861 0.118800793716816 +45 110 0.000228463064840006 0.00456926129680037 +46 112.5 0.131594725347859 -0.109662271123215 +47 115 0.548539818680917 -0.223893803543231 +48 117.5 1.25106374306401 -0.338125335963247 +49 120 2.23916649849715 -0.452356868383263 +50 122.5 3.51284808498033 -0.566588400803278 +51 125 5.07210850251354 -0.680819933223294 +52 127.5 6.91694775109679 -0.79505146564331 +53 130 9.04736583073009 -0.909282998063325 +54 132.5 11.4633627414134 -1.02351453048334 +55 135 14.1649384831468 -1.13774606290336 +56 137.5 17.1520930559302 -1.25197759532337 +57 140 20.4248264597637 -1.36620912774339 +58 142.5 23.9831386946472 -1.4804406601634 +59 145 27.8270297605807 -1.59467219258342 +60 147.5 31.9564996575643 -1.70890372500344 +61 150 36.3715483855979 -1.82313525742345 +62 152.5 41.0721759446815 -1.93736678984347 +63 155 46.0583823348152 -2.05159832226348 +64 157.5 51.3301675559989 -2.1658298546835 +65 160 56.8875316082327 -2.28006138710351 +66 162.5 62.7304744915165 -2.39429291952353 +67 165 68.8589962058503 -2.50852445194355 +68 167.5 75.2730967512342 -2.62275598436356 +69 170 81.9727761276681 -2.73698751678358 +70 172.5 88.9580343351521 -2.85121904920359 +71 175 96.2288713736861 -2.96545058162361 +72 177.5 103.78528724327 -3.07968211404362 +73 180 111.627281943904 -3.19391364646364 + +harmonic_2 +N 73 EQ 111 + +1 0 168.893605313642 3.04312802366922 +2 2.5 161.371458903784 2.97458910421721 +3 5 154.020659792556 2.9060501847652 +4 7.5 146.841207979958 2.83751126531319 +5 10 139.83310346599 2.76897234586118 +6 12.5 132.996346250652 2.70043342640917 +7 15 126.330936333944 2.63189450695716 +8 17.5 119.836873715866 2.56335558750515 +9 20 113.514158396418 2.49481666805314 +10 22.5 107.3627903756 2.42627774860113 +11 25 101.382769653412 2.35773882914912 +12 27.5 95.5740962298545 2.28919990969711 +13 30 89.9367701049268 2.22066099024511 +14 32.5 84.470791278629 2.1521220707931 +15 35 79.1761597509613 2.08358315134109 +16 37.5 74.0528755219236 2.01504423188908 +17 40 69.1009385915159 1.94650531243707 +18 42.5 64.3203489597383 1.87796639298506 +19 45 59.7111066265906 1.80942747353305 +20 47.5 55.273211592073 1.74088855408104 +21 50 51.0066638561854 1.67234963462903 +22 52.5 46.9114634189278 1.60381071517702 +23 55 42.9876102803003 1.53527179572501 +24 57.5 39.2351044403028 1.466732876273 +25 60 35.6539458989353 1.39819395682099 +26 62.5 32.2441346561978 1.32965503736898 +27 65 29.0056707120904 1.26111611791697 +28 67.5 25.938554066613 1.19257719846496 +29 70 23.0427847197656 1.12403827901295 +30 72.5 20.3183626715482 1.05549935956095 +31 75 17.7652879219608 0.986960440108936 +32 77.5 15.3835604710035 0.918421520656926 +33 80 13.1731803186762 0.849882601204917 +34 82.5 11.1341474649789 0.781343681752907 +35 85 9.26646190991168 0.712804762300898 +36 87.5 7.57012365347444 0.644265842848889 +37 90 6.04513269566723 0.575726923396879 +38 92.5 4.69148903649005 0.50718800394487 +39 95 3.50919267594288 0.43864908449286 +40 97.5 2.49824361402574 0.370110165040851 +41 100 1.65864185073863 0.301571245588842 +42 102.5 0.990387386081536 0.233032326136832 +43 105 0.493480220054468 0.164493406684823 +44 107.5 0.167920352657423 0.0959544872328132 +45 110 0.0137077838904019 0.0274155677808038 +46 112.5 0.0308425137534042 -0.0411233516712057 +47 115 0.21932454224643 -0.109662271123215 +48 117.5 0.57915386936948 -0.178201190575225 +49 120 1.11033049512255 -0.246740110027234 +50 122.5 1.81285441950565 -0.315279029479243 +51 125 2.68672564251877 -0.383817948931253 +52 127.5 3.73194416416191 -0.452356868383262 +53 130 4.94850998443508 -0.520895787835272 +54 132.5 6.33642310333827 -0.589434707287281 +55 135 7.89568352087149 -0.65797362673929 +56 137.5 9.62629123703472 -0.7265125461913 +57 140 11.528246251828 -0.795051465643309 +58 142.5 13.6015485652513 -0.863590385095319 +59 145 15.8461981773046 -0.932129304547328 +60 147.5 18.2621950879879 -1.00066822399934 +61 150 20.8495392973013 -1.06920714345135 +62 152.5 23.6082308052447 -1.13774606290336 +63 155 26.5382696118181 -1.20628498235537 +64 157.5 29.6396557170215 -1.27482390180738 +65 160 32.9123891208549 -1.34336282125938 +66 162.5 36.3564698233184 -1.41190174071139 +67 165 39.9718978244119 -1.4804406601634 +68 167.5 43.7586731241354 -1.54897957961541 +69 170 47.716795722489 -1.61751849906742 +70 172.5 51.8462656194725 -1.68605741851943 +71 175 56.1470828150861 -1.75459633797144 +72 177.5 60.6192473093297 -1.82313525742345 +73 180 65.2627591022034 -1.89167417687546 + +harmonic_3 +N 73 EQ 120 + +1 0 219.32454224643 3.6554090374405 +2 2.5 210.281212596512 3.57925468249383 +3 5 201.428268833961 3.50310032754715 +4 7.5 192.765710958777 3.42694597260047 +5 10 184.293538970959 3.35079161765379 +6 12.5 176.011752870508 3.27463726270712 +7 15 167.920352657423 3.19848290776044 +8 17.5 160.019338331705 3.12232855281376 +9 20 152.308709893354 3.04617419786709 +10 22.5 144.78846734237 2.97001984292041 +11 25 137.458610678752 2.89386548797373 +12 27.5 130.319139902501 2.81771113302705 +13 30 123.370055013617 2.74155677808038 +14 32.5 116.611356012099 2.6654024231337 +15 35 110.043042897948 2.58924806818702 +16 37.5 103.665115671164 2.51309371324035 +17 40 97.4775743317467 2.43693935829367 +18 42.5 91.4804188796959 2.36078500334699 +19 45 85.6736493150118 2.28463064840031 +20 47.5 80.0572656376944 2.20847629345364 +21 50 74.6312678477436 2.13232193850696 +22 52.5 69.3956559451595 2.05616758356028 +23 55 64.3504299299422 1.98001322861361 +24 57.5 59.4955898020915 1.90385887366693 +25 60 54.8311355616075 1.82770451872025 +26 62.5 50.3570672084903 1.75155016377357 +27 65 46.0733847427397 1.6753958088269 +28 67.5 41.9800881643558 1.59924145388022 +29 70 38.0771774733386 1.52308709893354 +30 72.5 34.3646526696881 1.44693274398687 +31 75 30.8425137534042 1.37077838904019 +32 77.5 27.5107607244871 1.29462403409351 +33 80 24.3693935829367 1.21846967914683 +34 82.5 21.4184123287529 1.14231532420016 +35 85 18.6578169619359 1.06616096925348 +36 87.5 16.0876074824855 0.990006614306803 +37 90 13.7077838904019 0.913852259360126 +38 92.5 11.5183461856849 0.837697904413448 +39 95 9.51929436833464 0.761543549466771 +40 97.5 7.71062843835106 0.685389194520094 +41 100 6.09234839573417 0.609234839573417 +42 102.5 4.66445424048398 0.53308048462674 +43 105 3.42694597260047 0.456926129680063 +44 107.5 2.37982359208366 0.380771774733386 +45 110 1.52308709893354 0.304617419786709 +46 112.5 0.856736493150118 0.228463064840031 +47 115 0.380771774733386 0.152308709893354 +48 117.5 0.0951929436833464 0.0761543549466771 +49 120 0 -0 +50 122.5 0.0951929436833464 -0.0761543549466771 +51 125 0.380771774733386 -0.152308709893354 +52 127.5 0.856736493150118 -0.228463064840031 +53 130 1.52308709893354 -0.304617419786709 +54 132.5 2.37982359208366 -0.380771774733386 +55 135 3.42694597260047 -0.456926129680063 +56 137.5 4.66445424048398 -0.53308048462674 +57 140 6.09234839573417 -0.609234839573417 +58 142.5 7.71062843835106 -0.685389194520094 +59 145 9.51929436833464 -0.761543549466771 +60 147.5 11.5183461856849 -0.837697904413448 +61 150 13.7077838904019 -0.913852259360126 +62 152.5 16.0876074824855 -0.990006614306803 +63 155 18.6578169619359 -1.06616096925348 +64 157.5 21.4184123287529 -1.14231532420016 +65 160 24.3693935829367 -1.21846967914683 +66 162.5 27.5107607244871 -1.29462403409351 +67 165 30.8425137534042 -1.37077838904019 +68 167.5 34.3646526696881 -1.44693274398687 +69 170 38.0771774733386 -1.52308709893354 +70 172.5 41.9800881643558 -1.59924145388022 +71 175 46.0733847427397 -1.6753958088269 +72 177.5 50.3570672084903 -1.75155016377357 +73 180 54.8311355616075 -1.82770451872025 + +harmonic_4 +N 73 EQ 108.5 + +1 0 358.603242008408 6.61019800937158 +2 2.5 342.268132872346 6.45788929947822 +3 5 326.313795511017 6.30558058958487 +4 7.5 310.740229924421 6.15327187969151 +5 10 295.547436112559 6.00096316979816 +6 12.5 280.735414075431 5.84865445990481 +7 15 266.304163813035 5.69634575001145 +8 17.5 252.253685325373 5.5440370401181 +9 20 238.583978612445 5.39172833022474 +10 22.5 225.29504367425 5.23941962033139 +11 25 212.386880510788 5.08711091043803 +12 27.5 199.85948912206 4.93480220054468 +13 30 187.712869508065 4.78249349065132 +14 32.5 175.947021668803 4.63018478075797 +15 35 164.561945604275 4.47787607086462 +16 37.5 153.55764131448 4.32556736097126 +17 40 142.934108799418 4.17325865107791 +18 42.5 132.69134805909 4.02094994118455 +19 45 122.829359093496 3.8686412312912 +20 47.5 113.348141902634 3.71633252139784 +21 50 104.247696486506 3.56402381150449 +22 52.5 95.5280228451118 3.41171510161114 +23 55 87.1891209784507 3.25940639171778 +24 57.5 79.2309908865229 3.10709768182443 +25 60 71.6536325693285 2.95478897193107 +26 62.5 64.4570460268675 2.80248026203772 +27 65 57.6412312591399 2.65017155214436 +28 67.5 51.2061882661457 2.49786284225101 +29 70 45.1519170478849 2.34555413235766 +30 72.5 39.4784176043574 2.1932454224643 +31 75 34.1856899355634 2.04093671257095 +32 77.5 29.2737340415027 1.88862800267759 +33 80 24.7425499221754 1.73631929278424 +34 82.5 20.5921375775815 1.58401058289088 +35 85 16.822497007721 1.43170187299753 +36 87.5 13.4336282125938 1.27939316310418 +37 90 10.4255311922001 1.12708445321082 +38 92.5 7.79820594653974 0.974775743317467 +39 95 5.55165247561276 0.822467033424113 +40 97.5 3.68587077941917 0.670158323530759 +41 100 2.20086085795897 0.517849613637405 +42 102.5 1.09662271123215 0.36554090374405 +43 105 0.373156339238718 0.213232193850696 +44 107.5 0.0304617419786709 0.0609234839573417 +45 110 0.0685389194520094 -0.0913852259360126 +46 112.5 0.487387871658734 -0.243693935829367 +47 115 1.28700859859884 -0.396002645722721 +48 117.5 2.46740110027234 -0.548311355616075 +49 120 4.02856537667922 -0.70062006550943 +50 122.5 5.97050142781949 -0.852928775402784 +51 125 8.29320925369314 -1.00523748529614 +52 127.5 10.9966888543002 -1.15754619518949 +53 130 14.0809402296406 -1.30985490508285 +54 132.5 17.5459633797144 -1.4621636149762 +55 135 21.3917583045216 -1.61447232486956 +56 137.5 25.6183250040622 -1.76678103476291 +57 140 30.2256634783362 -1.91908974465626 +58 142.5 35.2137737273435 -2.07139845454962 +59 145 40.5826557510843 -2.22370716444297 +60 147.5 46.3323095495584 -2.37601587433633 +61 150 52.4627351227659 -2.52832458422968 +62 152.5 58.9739324707068 -2.68063329412304 +63 155 65.8659015933811 -2.83294200401639 +64 157.5 73.1386424907887 -2.98525071390974 +65 160 80.7921551629298 -3.1375594238031 +66 162.5 88.8264396098042 -3.28986813369645 +67 165 97.241495831412 -3.44217684358981 +68 167.5 106.037323827753 -3.59448555348316 +69 170 115.213923598828 -3.74679426337652 +70 172.5 124.771295144636 -3.89910297326987 +71 175 134.709438465177 -4.05141168316322 +72 177.5 145.028353560452 -4.20372039305658 +73 180 155.72804043046 -4.35602910294993 diff --git a/unittest/force-styles/tests/gen_angle_table.py b/unittest/force-styles/tests/gen_angle_table.py new file mode 100644 index 0000000000..02bc45929b --- /dev/null +++ b/unittest/force-styles/tests/gen_angle_table.py @@ -0,0 +1,26 @@ +from math import pi as M_PI +theta0 = [0.0, 110.1, 111.0, 120.0, 108.5] +k = [0.0, 75.0, 45.0, 50.0, 100.0] + +def compute(itype,theta): + dtheta = theta-theta0[itype] + tk = k[itype]*dtheta*M_PI/180.0*M_PI/180.0 + phi = tk*dtheta + force = -2.0*tk + return (phi,force) + +fp = open("angle_table.txt","w") +fp.write("# generated by gen_angle.py\n") +num = 72 +fac = 180.0/num + +for i in [1,2,3,4]: + fp.write("\nharmonic_%d\n" % i) + fp.write("N %d EQ %g\n\n" % (num+1,theta0[i])) + + for j in range(num+1): + theta = fac*j + (phi,force) = compute(i,theta) + fp.write("%d %.15g %.15g %.15g\n" % (j+1,theta,phi,force)) + +fp.close() diff --git a/unittest/force-styles/tests/mol-pair-lj_class2_coul_cut.yaml b/unittest/force-styles/tests/mol-pair-lj_class2_coul_cut.yaml new file mode 100644 index 0000000000..5f09340637 --- /dev/null +++ b/unittest/force-styles/tests/mol-pair-lj_class2_coul_cut.yaml @@ -0,0 +1,93 @@ +--- +lammps_version: 5 May 2020 +date_generated: Sat May 30 18:04:12 202 +epsilon: 5e-13 +prerequisites: ! | + atom full + pair lj/class2/coul/cut +pre_commands: ! "" +post_commands: ! | + pair_modify mix arithmetic +input_file: in.fourmol +pair_style: lj/class2/coul/cut 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 2 +natoms: 29 +init_vdwl: 33.5760671323649 +init_coul: -127.494586297384 +init_stress: ! |2- + 5.5163144467457478e+01 3.9846950837649651e+01 9.5522889906792471e+01 -2.3631191561489757e+01 -2.9802974726562206e+00 2.2984638416695610e+01 +init_forces: ! |2 + 21 -4.1138688397520318e-01 -1.8740109821606923e+00 -1.0345002325225638e+00 + 22 -3.0471858487710066e+00 -2.9861448324307371e-02 -3.8889783656813315e-01 + 23 2.9545945793935693e+00 6.4777880120040010e-01 1.9491814099503679e+00 + 19 1.6184916284288355e+00 -1.6590565313232581e+00 5.6549724316928520e+00 + 18 1.2605808733637420e+00 6.6508183739732036e+00 -9.8929711318646483e+00 + 20 -3.4522333019497489e+00 -3.1789432593910099e+00 4.2590217032485569e+00 + 28 -2.5218777861769843e+00 -2.1240703931003635e+00 -9.0472621239313922e-01 + 4 -7.2875684797880880e-01 2.0868595215421112e-01 -8.6473352853737184e-01 + 10 1.7658277866740992e+01 -2.0684507640892981e+01 -6.3023078925026157e+00 + 11 -1.2086727427264750e+00 5.5964752393086847e-01 -1.4598996975986502e+00 + 12 4.4770536048691199e+00 -2.5676983237221418e-01 8.4786200053429872e-01 + 14 -1.5595411669675718e+00 5.1556769694758375e-01 -8.7949029401031875e-01 + 3 -5.2283452338232044e+00 -1.5205690566856013e+01 -5.8890924887767060e+00 + 6 -2.4747855705575020e+01 2.6251922076383739e+01 2.7866806914307247e+01 + 7 9.8580922786126568e-01 -8.7639404521171205e+00 -4.6719019784443539e+01 + 15 2.1121500161329840e-01 6.8577406628792859e-01 -6.7018401222215940e-01 + 8 1.5461815065370397e+00 1.4056010286082161e+00 1.5560182608292861e+01 + 9 4.7443028902038007e+00 -2.5248805051605503e+00 1.4570193607174119e+01 + 16 1.3520159240168466e+01 -1.1061345096844661e+01 -3.3139124922887127e+01 + 17 -1.6217705304328209e+01 1.5659976667151788e+01 2.9371470714074434e+01 + 5 -6.4943181199305966e-01 2.8787749153501008e-01 1.0606658023020483e+00 + 13 4.2731536733869313e-01 -3.3242273661205851e-01 -2.3707601188540428e-02 + 2 6.5294986203788286e+00 2.9443213586878461e+00 -9.1953699642468898e+00 + 1 1.4984863630185772e+00 1.0981050216641080e+01 1.3619489515652880e+01 + 27 -9.0044476570438503e-01 1.6400956777130575e+00 -7.5912971444220345e-01 + 29 4.1625007105019449e+00 1.3702046178964156e-01 2.2389851490745278e+00 + 24 -7.5610944907602184e-01 1.0825609892128716e+00 2.3994802764035268e+00 + 25 -2.7152126108751515e+00 -2.0945824212218374e+00 -1.3472288081782424e+00 + 26 2.5502919795026635e+00 1.3138348415960455e-01 7.2071989675141057e-02 +run_vdwl: 31.2868390409629 +run_coul: -133.427833092137 +run_stress: ! |2- + 5.2160863497586838e+01 3.2834169266753790e+01 7.8345659555157752e+01 -2.3242356168151407e+01 -1.4004724841548939e+00 2.2290503453930789e+01 +run_forces: ! |2 + 21 -6.1785135121508095e-01 -2.1361379279700072e+00 -5.8512325773982921e-01 + 22 -3.1079050108257031e+00 5.2267767623570771e-02 -6.3096546369324424e-01 + 23 3.2197653339401491e+00 8.1427197627467363e-01 1.7445305639017428e+00 + 19 2.0320703699600453e+00 -1.3422525066507403e+00 5.7807903463178958e+00 + 18 8.0088184640572546e-01 6.2265501811392632e+00 -9.4571311351534462e+00 + 20 -3.4116704061770506e+00 -3.0736433749535874e+00 3.7369185994062657e+00 + 28 -2.5908703586073316e+00 -1.3834301314475286e+00 -1.3848962189197769e+00 + 4 -6.8886659848921994e-01 1.9679312352460565e-01 -8.5820819628727285e-01 + 10 1.6854473237872167e+01 -1.9760977747635575e+01 -6.2576778167669520e+00 + 11 -1.2025064120867381e+00 6.3542551190177599e-01 -1.3698434249415565e+00 + 12 4.4691908221339443e+00 -2.7137917605663620e-01 7.9340701872256003e-01 + 14 -1.5525114098302235e+00 5.0980666943060238e-01 -7.8757083267495898e-01 + 3 -5.1580935290817420e+00 -1.4240619621467227e+01 -5.5570945689037181e+00 + 6 -2.2208670273705508e+01 2.2938288171208598e+01 2.0216995266675436e+01 + 7 9.4487346951683215e-01 -7.2831528464181554e+00 -3.7061880535496442e+01 + 15 2.0063413660118906e-01 6.6664589059323442e-01 -6.8577497014364763e-01 + 8 2.9749106764019256e-01 2.6138512102222942e+00 1.4566249733696596e+01 + 9 4.5159581074344981e+00 -3.1333510544460834e+00 1.3442553266536963e+01 + 16 1.1884837140172593e+01 -1.0137880267624070e+01 -2.8966733946137431e+01 + 17 -1.4646951573106861e+01 1.4913260945855075e+01 2.5104716479256638e+01 + 5 -6.3501172331105471e-01 3.0367622972631625e-01 1.0242836391806447e+00 + 13 3.8862946681639782e-01 -3.0833565273236963e-01 -3.6184372164797779e-02 + 2 5.6280699831696763e+00 1.9367298426226680e+00 -8.1463622317215911e+00 + 1 1.9130321536845847e+00 1.0491269009708587e+01 1.2503341841064177e+01 + 27 -6.6952755589313262e-01 1.3618652860121270e+00 -4.8437698234111803e-01 + 29 4.2524060101557897e+00 2.6532812422936525e-01 2.2237584633683567e+00 + 24 -2.6081380163823903e-01 -1.7484835327317955e-02 3.1670977349077774e+00 + 25 -3.7492709025608604e+00 -1.9481729171821436e+00 -2.2234300833216647e+00 + 26 3.0982077610249736e+00 1.1107881198386880e+00 1.8861108337241206e-01 +... From 91272e76540b94990c09ece44ff5da6c760760a7 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 30 May 2020 21:36:47 -0400 Subject: [PATCH 13/21] output endpoint gradient for some angle tabulations --- unittest/force-styles/tests/angle_table.txt | 4 ++-- unittest/force-styles/tests/gen_angle_table.py | 6 +++++- 2 files changed, 7 insertions(+), 3 deletions(-) diff --git a/unittest/force-styles/tests/angle_table.txt b/unittest/force-styles/tests/angle_table.txt index 0fa5eef7e8..ae1ea4e735 100644 --- a/unittest/force-styles/tests/angle_table.txt +++ b/unittest/force-styles/tests/angle_table.txt @@ -1,7 +1,7 @@ # generated by gen_angle.py harmonic_1 -N 73 EQ 110.1 +N 73 FP 0.0456926 0.0456926 EQ 110.1 1 0 276.943155662151 5.03075668777749 2 2.5 264.509053358232 4.91652515535748 @@ -78,7 +78,7 @@ N 73 EQ 110.1 73 180 111.627281943904 -3.19391364646364 harmonic_2 -N 73 EQ 111 +N 73 FP 0.0274156 0.0274156 EQ 111 1 0 168.893605313642 3.04312802366922 2 2.5 161.371458903784 2.97458910421721 diff --git a/unittest/force-styles/tests/gen_angle_table.py b/unittest/force-styles/tests/gen_angle_table.py index 02bc45929b..c65cf8026b 100644 --- a/unittest/force-styles/tests/gen_angle_table.py +++ b/unittest/force-styles/tests/gen_angle_table.py @@ -16,7 +16,11 @@ fac = 180.0/num for i in [1,2,3,4]: fp.write("\nharmonic_%d\n" % i) - fp.write("N %d EQ %g\n\n" % (num+1,theta0[i])) + if i > 2: + fp.write("N %d EQ %g\n\n" % (num+1,theta0[i])) + else: + grad=2.0*k[i]*M_PI/180.0*M_PI/180.0 + fp.write("N %d FP %g %g EQ %g\n\n" % (num+1,grad, grad, theta0[i])) for j in range(num+1): theta = fac*j From eb60b049fc8833a6d578f048b93ad7072ff61611 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 30 May 2020 21:49:42 -0400 Subject: [PATCH 14/21] add endpoint gradients for two bond tables --- .../force-styles/tests/bond-table_linear.yaml | 58 +++++++++---------- .../force-styles/tests/bond-table_spline.yaml | 58 +++++++++---------- unittest/force-styles/tests/bond_table.txt | 4 +- 3 files changed, 60 insertions(+), 60 deletions(-) diff --git a/unittest/force-styles/tests/bond-table_linear.yaml b/unittest/force-styles/tests/bond-table_linear.yaml index 2029c08a05..7043e46b96 100644 --- a/unittest/force-styles/tests/bond-table_linear.yaml +++ b/unittest/force-styles/tests/bond-table_linear.yaml @@ -1,6 +1,6 @@ --- lammps_version: 5 May 2020 -date_generated: Sat May 30 19:14:23 202 +date_generated: Sat May 30 21:48:30 202 epsilon: 2.5e-13 prerequisites: ! | atom full @@ -20,7 +20,7 @@ extract: ! "" natoms: 29 init_energy: 4.83475893645922 init_stress: ! |- - -7.8339576416584222e+01 -1.1712828041795440e+02 -9.5949529209191070e+01 -7.1916460767191772e+00 8.3588128261134056e+00 -4.3565947473673326e+01 + -7.8339576416560021e+01 -1.1712828041795603e+02 -9.5949529209341051e+01 -7.1916460767468138e+00 8.3588128261263588e+00 -4.3565947473665872e+01 init_forces: ! |2 21 -1.5332952658287367e+00 5.9630208068602841e-01 -7.4967230017294506e+00 22 4.2380253233101257e+00 1.0270453290849579e+00 6.6489894421378946e+00 @@ -29,21 +29,21 @@ init_forces: ! |2 18 -9.0963607969320233e+00 -4.3343406270236633e+00 -1.7623055551858396e+01 20 -3.5011297041347063e+00 -3.7248508748872284e+00 2.3615662576271133e+00 28 -8.8466157439297377e-01 3.8018717064257085e-01 -5.9857060538634543e-01 - 4 4.9515988613837587e+00 -1.3881295880648845e+00 3.5132864392372509e+00 - 10 6.1553322543126443e+00 -2.2433216433510159e+00 1.0077919615507161e+01 - 11 -3.6965429185301762e-01 -9.1566640135932043e-01 -1.5024241059632468e+00 - 12 5.3354247763240288e+00 3.4693872991914869e+00 -2.5769463436209334e+00 - 14 3.0021293944569831e+00 -6.1089352579844391e-01 7.7854885458226475e+00 - 3 3.2179063381275846e+01 2.7678516114804285e+01 -6.9925499819539709e+00 + 4 4.9515988613830935e+00 -1.3881295880646982e+00 3.5132864392367793e+00 + 10 6.1553322542977780e+00 -2.2433216433878416e+00 1.0077919615446737e+01 + 11 -3.6965429183815113e-01 -9.1566640132249477e-01 -1.5024241059028234e+00 + 12 5.3354247763015135e+00 3.4693872991784822e+00 -2.5769463436157838e+00 + 14 3.0021293944520258e+00 -6.1089352579743528e-01 7.7854885458097929e+00 + 3 3.2179063381255233e+01 2.7678516114771405e+01 -6.9925499818448742e+00 6 -3.1162678242358243e+01 2.9093203520849475e+01 1.9628673689479470e+00 7 -1.6600535560504284e-01 8.5149204191403749e-01 4.2480888750682189e+00 - 15 2.6101748011559023e-01 -1.0029499267005251e+01 -3.5741583918022681e+00 + 15 2.6101748011498904e-01 -1.0029499266982150e+01 -3.5741583917940356e+00 8 1.3018665172824679e+01 -1.2902789438540468e+01 3.2406676637813696e+00 9 7.4343536239677965e-01 8.0072549738622134e-01 3.2899591078546022e+00 16 -1.8652324245823813e+01 1.7955465494589685e+01 2.4259133427839068e+01 17 1.2692419458757071e+01 -8.8511461205986883e+00 -3.3673381434837566e+01 - 5 -1.2535323383072576e+00 -1.9263400658909580e+00 6.4006972462377005e+00 - 13 -1.1391739280608293e+01 4.5064543996481028e+00 2.1410854331807500e-01 + 5 -1.2535323382859842e+00 -1.9263400658582663e+00 6.4006972461290754e+00 + 13 -1.1391739280580220e+01 4.5064543996369970e+00 2.1410854331754736e-01 2 -9.4281609567835503e+00 -7.7586487054269355e+00 1.1096676787527418e+01 1 -5.9149914305081630e+00 -3.7728809612347327e+01 -2.7769433362963472e+01 27 6.6999960289139739e+00 6.3808952243177526e+00 2.0100808779500099e+00 @@ -51,9 +51,9 @@ init_forces: ! |2 24 -6.6588083188724507e+00 3.5110922792818133e+00 -6.5625174267038826e+00 25 7.9844426562458057e+00 -1.2853795683285150e+00 6.7123710742187175e+00 26 -1.3256343373733552e+00 -2.2257127109532981e+00 -1.4985364751483501e-01 -run_energy: 2.86713114422827 +run_energy: 2.86713114422879 run_stress: ! |- - -3.8845087273853622e+01 -8.1129831334551824e+01 -7.2148686127852827e+01 6.0616019783982660e+00 1.8209147944257509e+01 -1.9550003899165009e+01 + -3.8845087273852101e+01 -8.1129831334567086e+01 -7.2148686127809341e+01 6.0616019784099509e+00 1.8209147944267695e+01 -1.9550003899165137e+01 run_forces: ! |2 21 -2.4947171840910114e+00 -1.8301499314039715e+00 3.0384167705841398e+00 22 -1.2708061166290832e+00 -3.3104329489703527e-01 -1.9230876962607060e+00 @@ -62,23 +62,23 @@ run_forces: ! |2 18 1.2483325913879575e+01 1.3063074718773455e+01 -6.8971702953263447e+00 20 -1.1928314489687963e+01 -1.2697704971964617e+01 7.5493128929731812e+00 28 -3.6996573174115555e+00 1.5606345314733532e+00 -2.4509265379052705e+00 - 4 6.5221791595563108e+00 -1.6768327218225267e+00 4.6889272682190715e+00 - 10 7.8293718314601763e+00 -8.8088917119526435e+00 2.0632944299954481e+00 - 11 1.4289449452689287e+00 3.5030228307560214e+00 5.7585599974009671e+00 - 12 7.1036941681548416e-01 -1.9280521842093119e+00 -4.9989138600785159e+00 - 14 3.4610701659618748e+00 -5.7128292882004772e-01 8.9192549102657228e+00 - 3 2.2021680087827338e+01 1.6602219779535854e+01 -3.5830697224511052e+00 - 6 -1.8635662486158548e+01 1.6654550461255337e+01 -4.0511489699457819e+00 - 7 -6.6385724496940801e-01 3.0468914215288039e+00 1.4336157841117574e+01 - 15 1.9839135771553212e-01 -4.0967296313585466e+00 -1.5505984773609629e+00 - 8 2.7199518446699056e+00 -2.3615257673625134e+00 1.2945878341872266e+00 - 9 -4.0546571195062713e-02 -4.2574614866487233e-02 -1.7930016735331608e-01 - 16 -1.1166321863120057e+01 1.3119964300693688e+01 3.1795412792241358e+00 - 17 4.9397320214753710e+00 -3.4941707018828492e+00 -1.3257562782907213e+01 - 5 1.0214635110441761e-01 1.5611943221747257e-01 -5.0323627149060390e-01 - 13 -8.1055792591227540e+00 3.0496276199864720e+00 1.2620656378364273e-01 + 4 6.5221791595538914e+00 -1.6768327218219701e+00 4.6889272682175376e+00 + 10 7.8293718314629892e+00 -8.8088917119364698e+00 2.0632944300248117e+00 + 11 1.4289449452623866e+00 3.5030228307399689e+00 5.7585599973745820e+00 + 12 7.1036941682109289e-01 -1.9280521841876928e+00 -4.9989138600625491e+00 + 14 3.4610701659581431e+00 -5.7128292881945608e-01 8.9192549102562637e+00 + 3 2.2021680087834575e+01 1.6602219779537073e+01 -3.5830697224642147e+00 + 6 -1.8635662486160719e+01 1.6654550461257415e+01 -4.0511489699437782e+00 + 7 -6.6385724496941001e-01 3.0468914215288052e+00 1.4336157841117574e+01 + 15 1.9839135771651495e-01 -4.0967296313793362e+00 -1.5505984773688137e+00 + 8 2.7199518446720981e+00 -2.3615257673650500e+00 1.2945878341861583e+00 + 9 -4.0546571195019643e-02 -4.2574614866442075e-02 -1.7930016735312582e-01 + 16 -1.1166321863120549e+01 1.3119964300694384e+01 3.1795412792232600e+00 + 17 4.9397320214753657e+00 -3.4941707018828492e+00 -1.3257562782907213e+01 + 5 1.0214635110197645e-01 1.5611943221374050e-01 -5.0323627147857308e-01 + 13 -8.1055792591237292e+00 3.0496276199868118e+00 1.2620656378368919e-01 2 -4.4977044304335196e+00 -3.8337728675435256e+00 5.0461421358705785e+00 - 1 -6.8241653268559892e+00 -2.9318562716155196e+01 -1.7288842008476870e+01 + 1 -6.8241653268560887e+00 -2.9318562716155409e+01 -1.7288842008476188e+01 27 2.5775039024616855e+00 -2.8811820695599946e+00 2.1511068222696137e+00 29 1.1221534149498700e+00 1.3205475380866414e+00 2.9981971563565679e-01 24 4.8856830027728551e+00 -9.4469527796075567e+00 7.4808498283268863e+00 diff --git a/unittest/force-styles/tests/bond-table_spline.yaml b/unittest/force-styles/tests/bond-table_spline.yaml index 892bd104bb..d9256a76b4 100644 --- a/unittest/force-styles/tests/bond-table_spline.yaml +++ b/unittest/force-styles/tests/bond-table_spline.yaml @@ -1,6 +1,6 @@ --- lammps_version: 5 May 2020 -date_generated: Sat May 30 19:14:34 202 +date_generated: Sat May 30 21:48:26 202 epsilon: 2.5e-13 prerequisites: ! | atom full @@ -20,7 +20,7 @@ extract: ! "" natoms: 29 init_energy: 4.78937402460163 init_stress: ! |- - -7.8339576416584222e+01 -1.1712828041795440e+02 -9.5949529209191070e+01 -7.1916460767191666e+00 8.3588128261134198e+00 -4.3565947473673333e+01 + -7.8339576416559382e+01 -1.1712828041795541e+02 -9.5949529209340994e+01 -7.1916460767470944e+00 8.3588128261270160e+00 -4.3565947473665510e+01 init_forces: ! |2 21 -1.5332952658287375e+00 5.9630208068602752e-01 -7.4967230017294497e+00 22 4.2380253233101248e+00 1.0270453290849577e+00 6.6489894421378937e+00 @@ -29,21 +29,21 @@ init_forces: ! |2 18 -9.0963607969320197e+00 -4.3343406270236615e+00 -1.7623055551858393e+01 20 -3.5011297041347063e+00 -3.7248508748872284e+00 2.3615662576271133e+00 28 -8.8466157439297488e-01 3.8018717064257129e-01 -5.9857060538634621e-01 - 4 4.9515988613837587e+00 -1.3881295880648845e+00 3.5132864392372509e+00 - 10 6.1553322543126434e+00 -2.2433216433510186e+00 1.0077919615507163e+01 - 11 -3.6965429185301746e-01 -9.1566640135932009e-01 -1.5024241059632462e+00 - 12 5.3354247763240306e+00 3.4693872991914887e+00 -2.5769463436209352e+00 - 14 3.0021293944569831e+00 -6.1089352579844391e-01 7.7854885458226475e+00 - 3 3.2179063381275853e+01 2.7678516114804278e+01 -6.9925499819539780e+00 + 4 4.9515988613828066e+00 -1.3881295880646176e+00 3.5132864392365755e+00 + 10 6.1553322542977611e+00 -2.2433216433878851e+00 1.0077919615446671e+01 + 11 -3.6965429183813431e-01 -9.1566640132245314e-01 -1.5024241059027550e+00 + 12 5.3354247763015517e+00 3.4693872991779022e+00 -2.5769463436152211e+00 + 14 3.0021293944517238e+00 -6.1089352579737377e-01 7.7854885458090095e+00 + 3 3.2179063381255361e+01 2.7678516114771050e+01 -6.9925499818437800e+00 6 -3.1162678242358254e+01 2.9093203520849482e+01 1.9628673689479506e+00 7 -1.6600535560504287e-01 8.5149204191403771e-01 4.2480888750682197e+00 - 15 2.6101748011559023e-01 -1.0029499267005251e+01 -3.5741583918022681e+00 + 15 2.6101748011497261e-01 -1.0029499266981517e+01 -3.5741583917938105e+00 8 1.3018665172824683e+01 -1.2902789438540470e+01 3.2406676637813692e+00 9 7.4343536239677976e-01 8.0072549738622134e-01 3.2899591078546027e+00 16 -1.8652324245823820e+01 1.7955465494589689e+01 2.4259133427839075e+01 17 1.2692419458757074e+01 -8.8511461205986901e+00 -3.3673381434837573e+01 - 5 -1.2535323383072576e+00 -1.9263400658909580e+00 6.4006972462377005e+00 - 13 -1.1391739280608293e+01 4.5064543996481028e+00 2.1410854331807500e-01 + 5 -1.2535323382858086e+00 -1.9263400658579966e+00 6.4006972461281793e+00 + 13 -1.1391739280579937e+01 4.5064543996368851e+00 2.1410854331754203e-01 2 -9.4281609567835503e+00 -7.7586487054269355e+00 1.1096676787527418e+01 1 -5.9149914305081630e+00 -3.7728809612347327e+01 -2.7769433362963472e+01 27 6.6999960289139757e+00 6.3808952243177517e+00 2.0100808779500108e+00 @@ -51,9 +51,9 @@ init_forces: ! |2 24 -6.6588083188724516e+00 3.5110922792818116e+00 -6.5625174267038826e+00 25 7.9844426562458057e+00 -1.2853795683285150e+00 6.7123710742187175e+00 26 -1.3256343373733541e+00 -2.2257127109532968e+00 -1.4985364751483493e-01 -run_energy: 2.83684860023745 +run_energy: 2.83684860023792 run_stress: ! |- - -3.8845087273853615e+01 -8.1129831334551824e+01 -7.2148686127852827e+01 6.0616019783982731e+00 1.8209147944257509e+01 -1.9550003899165013e+01 + -3.8845087273850957e+01 -8.1129831334566575e+01 -7.2148686127808588e+01 6.0616019784095654e+00 1.8209147944267901e+01 -1.9550003899165077e+01 run_forces: ! |2 21 -2.4947171840910114e+00 -1.8301499314039718e+00 3.0384167705841412e+00 22 -1.2708061166290840e+00 -3.3104329489703554e-01 -1.9230876962607073e+00 @@ -62,23 +62,23 @@ run_forces: ! |2 18 1.2483325913879574e+01 1.3063074718773453e+01 -6.8971702953263421e+00 20 -1.1928314489687962e+01 -1.2697704971964615e+01 7.5493128929731794e+00 28 -3.6996573174115563e+00 1.5606345314733534e+00 -2.4509265379052709e+00 - 4 6.5221791595563108e+00 -1.6768327218225267e+00 4.6889272682190715e+00 - 10 7.8293718314601781e+00 -8.8088917119526471e+00 2.0632944299954499e+00 - 11 1.4289449452689287e+00 3.5030228307560214e+00 5.7585599974009671e+00 - 12 7.1036941681548138e-01 -1.9280521842093092e+00 -4.9989138600785177e+00 - 14 3.4610701659618757e+00 -5.7128292882004783e-01 8.9192549102657246e+00 - 3 2.2021680087827342e+01 1.6602219779535851e+01 -3.5830697224511070e+00 - 6 -1.8635662486158555e+01 1.6654550461255340e+01 -4.0511489699457783e+00 - 7 -6.6385724496940790e-01 3.0468914215288034e+00 1.4336157841117572e+01 - 15 1.9839135771553218e-01 -4.0967296313585475e+00 -1.5505984773609633e+00 - 8 2.7199518446699056e+00 -2.3615257673625139e+00 1.2945878341872261e+00 - 9 -4.0546571195062567e-02 -4.2574614866487080e-02 -1.7930016735331544e-01 - 16 -1.1166321863120061e+01 1.3119964300693690e+01 3.1795412792241358e+00 - 17 4.9397320214753719e+00 -3.4941707018828496e+00 -1.3257562782907215e+01 - 5 1.0214635110441761e-01 1.5611943221747257e-01 -5.0323627149060390e-01 - 13 -8.1055792591227522e+00 3.0496276199864711e+00 1.2620656378364270e-01 + 4 6.5221791595534153e+00 -1.6768327218218488e+00 4.6889272682171956e+00 + 10 7.8293718314630532e+00 -8.8088917119363170e+00 2.0632944300250675e+00 + 11 1.4289449452623233e+00 3.5030228307398139e+00 5.7585599973743271e+00 + 12 7.1036941682038046e-01 -1.9280521841878357e+00 -4.9989138600627943e+00 + 14 3.4610701659581808e+00 -5.7128292881946285e-01 8.9192549102563650e+00 + 3 2.2021680087835179e+01 1.6602219779537208e+01 -3.5830697224642041e+00 + 6 -1.8635662486160726e+01 1.6654550461257418e+01 -4.0511489699437710e+00 + 7 -6.6385724496940923e-01 3.0468914215288043e+00 1.4336157841117572e+01 + 15 1.9839135771649502e-01 -4.0967296313789250e+00 -1.5505984773686587e+00 + 8 2.7199518446720981e+00 -2.3615257673650500e+00 1.2945878341861579e+00 + 9 -4.0546571195019546e-02 -4.2574614866441970e-02 -1.7930016735312537e-01 + 16 -1.1166321863120551e+01 1.3119964300694386e+01 3.1795412792232600e+00 + 17 4.9397320214753666e+00 -3.4941707018828496e+00 -1.3257562782907215e+01 + 5 1.0214635110190066e-01 1.5611943221362445e-01 -5.0323627147819949e-01 + 13 -8.1055792591230347e+00 3.0496276199865506e+00 1.2620656378367839e-01 2 -4.4977044304335196e+00 -3.8337728675435252e+00 5.0461421358705776e+00 - 1 -6.8241653268559892e+00 -2.9318562716155196e+01 -1.7288842008476870e+01 + 1 -6.8241653268561349e+00 -2.9318562716155551e+01 -1.7288842008476234e+01 27 2.5775039024616855e+00 -2.8811820695599959e+00 2.1511068222696141e+00 29 1.1221534149498709e+00 1.3205475380866423e+00 2.9981971563565696e-01 24 4.8856830027728533e+00 -9.4469527796075567e+00 7.4808498283268863e+00 diff --git a/unittest/force-styles/tests/bond_table.txt b/unittest/force-styles/tests/bond_table.txt index 8f4b454a8f..709b7debac 100644 --- a/unittest/force-styles/tests/bond_table.txt +++ b/unittest/force-styles/tests/bond_table.txt @@ -1,7 +1,7 @@ # Bond potential harmonic for bond type 1: i,r,energy,force harmonic_1 -N 100 EQ 1.5 +N 100 FP 500 500 EQ 1.5 1 0.1 490 700 2 0.150505050505051 455.284154678094 674.747474747475 @@ -106,7 +106,7 @@ N 100 EQ 1.5 # Bond potential harmonic for bond type 2: i,r,energy,force harmonic_2 -N 100 EQ 1.1 +N 100 FP 600 600 EQ 1.1 1 0.1 300 600 2 0.150505050505051 270.462197734925 569.69696969697 From f7a0f6671ca6c3dc31b85a6c103795d906c0281b Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 31 May 2020 07:19:36 -0400 Subject: [PATCH 15/21] fix factor 0.5 bug in lj/charmm/coul/charmm/implicit/omp --- src/USER-OMP/pair_lj_charmm_coul_charmm_implicit_omp.cpp | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/src/USER-OMP/pair_lj_charmm_coul_charmm_implicit_omp.cpp b/src/USER-OMP/pair_lj_charmm_coul_charmm_implicit_omp.cpp index 1c8e4c3e6b..f357fd9068 100644 --- a/src/USER-OMP/pair_lj_charmm_coul_charmm_implicit_omp.cpp +++ b/src/USER-OMP/pair_lj_charmm_coul_charmm_implicit_omp.cpp @@ -125,7 +125,6 @@ void PairLJCharmmCoulCharmmImplicitOMP::eval(int iifrom, int iito, ThrData * con dely = ytmp - x[j].y; delz = ztmp - x[j].z; rsq = delx*delx + dely*dely + delz*delz; - jtype = type[j]; if (rsq < cut_bothsq) { r2inv = 1.0/rsq; @@ -137,7 +136,7 @@ void PairLJCharmmCoulCharmmImplicitOMP::eval(int iifrom, int iito, ThrData * con (cut_coulsq + 2.0*rsq - 3.0*cut_coul_innersq) * invdenom_coul; switch2 = 12.0*rsq * (cut_coulsq-rsq) * (rsq-cut_coul_innersq) * invdenom_coul; - forcecoul *= switch1 + switch2; + forcecoul *= switch1 + 0.5*switch2; } forcecoul *= factor_coul; } else forcecoul = 0.0; From a820b7d3fc6a23d64da9986ece5a669eeb6c29d5 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 31 May 2020 08:33:05 -0400 Subject: [PATCH 16/21] fix bug in r-RESPA neighborlist setup for lj/charmmfsw/coul/long --- src/KSPACE/pair_lj_charmmfsw_coul_long.cpp | 35 +++++----------------- 1 file changed, 8 insertions(+), 27 deletions(-) diff --git a/src/KSPACE/pair_lj_charmmfsw_coul_long.cpp b/src/KSPACE/pair_lj_charmmfsw_coul_long.cpp index 0371ac42c5..36d8126eec 100644 --- a/src/KSPACE/pair_lj_charmmfsw_coul_long.cpp +++ b/src/KSPACE/pair_lj_charmmfsw_coul_long.cpp @@ -739,37 +739,18 @@ void PairLJCharmmfswCoulLong::init_style() int irequest; + int respa = 0; if (update->whichflag == 1 && strstr(update->integrate_style,"respa")) { - int respa = 0; if (((Respa *) update->integrate)->level_inner >= 0) respa = 1; if (((Respa *) update->integrate)->level_middle >= 0) respa = 2; + } - if (respa == 0) irequest = neighbor->request(this,instance_me); - else if (respa == 1) { - irequest = neighbor->request(this,instance_me); - neighbor->requests[irequest]->id = 1; - neighbor->requests[irequest]->half = 0; - neighbor->requests[irequest]->respainner = 1; - irequest = neighbor->request(this,instance_me); - neighbor->requests[irequest]->id = 3; - neighbor->requests[irequest]->half = 0; - neighbor->requests[irequest]->respaouter = 1; - } else { - irequest = neighbor->request(this,instance_me); - neighbor->requests[irequest]->id = 1; - neighbor->requests[irequest]->half = 0; - neighbor->requests[irequest]->respainner = 1; - irequest = neighbor->request(this,instance_me); - neighbor->requests[irequest]->id = 2; - neighbor->requests[irequest]->half = 0; - neighbor->requests[irequest]->respamiddle = 1; - irequest = neighbor->request(this,instance_me); - neighbor->requests[irequest]->id = 3; - neighbor->requests[irequest]->half = 0; - neighbor->requests[irequest]->respaouter = 1; - } - - } else irequest = neighbor->request(this,instance_me); + irequest = neighbor->request(this,instance_me); + if (respa >= 1) { + neighbor->requests[irequest]->respaouter = 1; + neighbor->requests[irequest]->respainner = 1; + } + if (respa == 2) neighbor->requests[irequest]->respamiddle = 1; // require cut_lj_inner < cut_lj From 1493ae5c8741458aaa7f31f4f2cb745d388f59d6 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 31 May 2020 08:33:26 -0400 Subject: [PATCH 17/21] correct force calculation in lj/charmm/coul/msm/omp --- src/USER-OMP/pair_lj_charmm_coul_msm_omp.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/USER-OMP/pair_lj_charmm_coul_msm_omp.cpp b/src/USER-OMP/pair_lj_charmm_coul_msm_omp.cpp index 9a0b44c1ec..0000e63cda 100644 --- a/src/USER-OMP/pair_lj_charmm_coul_msm_omp.cpp +++ b/src/USER-OMP/pair_lj_charmm_coul_msm_omp.cpp @@ -137,7 +137,7 @@ void PairLJCharmmCoulMSMOMP::eval(int iifrom, int iito, ThrData * const thr) const double prefactor = qqrd2e * qtmp*q[j]/r; const double egamma = 1.0 - (r/cut_coul)*force->kspace->gamma(r/cut_coul); const double fgamma = 1.0 + (rsq/cut_coulsq)*force->kspace->dgamma(r/cut_coul); - forcecoul = prefactor * (fgamma - 1.0); + forcecoul = prefactor * fgamma; if (EFLAG) ecoul = prefactor*egamma; if (sbindex) { From 64b684eec31664788f520717c16e95e996c64c16 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 31 May 2020 08:34:25 -0400 Subject: [PATCH 18/21] add tests for a whole bunch of CHARMM pair styles --- .../tests/mol-pair-lj_charmm_coul_charmm.yaml | 95 ++++++++++++++++ ...l-pair-lj_charmm_coul_charmm_implicit.yaml | 95 ++++++++++++++++ .../tests/mol-pair-lj_charmm_coul_long.yaml | 100 +++++++++++++++++ .../tests/mol-pair-lj_charmm_coul_msm.yaml | 101 +++++++++++++++++ .../tests/mol-pair-lj_charmm_coul_table.yaml | 100 +++++++++++++++++ .../mol-pair-lj_charmmfsw_coul_charmmfsw.yaml | 95 ++++++++++++++++ .../mol-pair-lj_charmmfsw_coul_long.yaml | 103 ++++++++++++++++++ .../mol-pair-lj_charmmfsw_coul_table.yaml | 100 +++++++++++++++++ 8 files changed, 789 insertions(+) create mode 100644 unittest/force-styles/tests/mol-pair-lj_charmm_coul_charmm.yaml create mode 100644 unittest/force-styles/tests/mol-pair-lj_charmm_coul_charmm_implicit.yaml create mode 100644 unittest/force-styles/tests/mol-pair-lj_charmm_coul_long.yaml create mode 100644 unittest/force-styles/tests/mol-pair-lj_charmm_coul_msm.yaml create mode 100644 unittest/force-styles/tests/mol-pair-lj_charmm_coul_table.yaml create mode 100644 unittest/force-styles/tests/mol-pair-lj_charmmfsw_coul_charmmfsw.yaml create mode 100644 unittest/force-styles/tests/mol-pair-lj_charmmfsw_coul_long.yaml create mode 100644 unittest/force-styles/tests/mol-pair-lj_charmmfsw_coul_table.yaml diff --git a/unittest/force-styles/tests/mol-pair-lj_charmm_coul_charmm.yaml b/unittest/force-styles/tests/mol-pair-lj_charmm_coul_charmm.yaml new file mode 100644 index 0000000000..c97191349a --- /dev/null +++ b/unittest/force-styles/tests/mol-pair-lj_charmm_coul_charmm.yaml @@ -0,0 +1,95 @@ +--- +lammps_version: 5 May 2020 +date_generated: Sun May 31 07:00:34 202 +epsilon: 5e-14 +prerequisites: ! | + atom full + pair lj/charmm/coul/charmm +pre_commands: ! "" +post_commands: ! | + pair_modify mix arithmetic +input_file: in.fourmol +pair_style: lj/charmm/coul/charmm 7.0 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: ! | + lj14_1 2 + lj14_2 2 + lj14_3 2 + lj14_4 2 + implicit 0 +natoms: 29 +init_vdwl: 749.237668227108 +init_coul: -108.290049382542 +init_stress: ! |2- + 2.1552748494143407e+03 2.1550005644561579e+03 4.6251072425283146e+03 -7.5355306177303589e+02 1.7781989272135156e+01 6.7159660215275790e+02 +init_forces: ! |2 + 21 -6.9215659554334977e+01 -7.7511296769634924e+01 2.1556953523528469e+02 + 22 -1.0638952742066191e+02 -2.6283851501000882e+01 -1.6297707293107939e+02 + 23 1.7499714615776676e+02 1.0435244761316835e+02 -5.2085875675213906e+01 + 19 1.5894450913192535e+00 -1.2216531487180577e+00 5.9292303318070694e+00 + 18 1.3184349465530689e+00 6.3735815596750731e+00 -9.7008446253827323e+00 + 20 -3.1781210197634144e+00 -4.1931981403749168e+00 4.5899298761921337e+00 + 28 -1.7529971979703151e+02 7.2819913213128288e+01 -1.1821539358587464e+02 + 4 -7.8195539839911401e+00 2.1451967639942007e+00 -5.9041143405357257e+00 + 10 5.3089511229362836e+02 -6.0998478570024906e+02 -1.8376190076903140e+02 + 11 -3.3238590733045958e+00 -4.6632932793876298e+00 -1.0104878957733527e+01 + 12 2.0850417000995467e+01 9.8416435502946538e+00 -6.6215990494256651e+00 + 14 -4.5400612278646033e+00 1.2559013087392419e+00 -8.8240067209825384e+00 + 3 -1.3530454726581058e+02 -3.8712939842519984e+02 -1.4565941668340852e+02 + 6 -8.2984577531766411e+02 9.6016197551913990e+02 1.1479153327706340e+03 + 7 5.7788588170532613e+01 -3.3549431774645046e+02 -1.7142845390566251e+03 + 15 9.5433608174047738e-02 8.4272717006361813e+00 1.9677911562566046e+00 + 8 1.4280513665193016e+02 -1.0509295266700725e+02 4.0233496556664352e+02 + 9 8.0984846358577755e+01 7.9600519879362793e+01 3.5197302607973376e+02 + 16 4.6221420999065413e+02 -3.3099602775272331e+02 -1.1865840863579310e+03 + 17 -4.5573955013300304e+02 3.2078047806044873e+02 1.1988141080187684e+03 + 5 -2.9163954622631838e+00 -3.3469203159121546e+00 1.2074681739960770e+01 + 13 8.0016598659460936e+00 -3.0546793164389308e+00 -3.3337320829396411e-01 + 2 1.5827038431198102e+02 1.2721684776983366e+02 -1.8783882959309096e+02 + 1 -2.1240680858757980e+01 2.6924580497776242e+02 3.3337391183700015e+02 + 27 4.8640279708056994e+01 -2.1561983683662956e+02 8.6562127166872585e+01 + 29 1.2695492725304132e+02 1.4275558335476956e+02 3.1862100795322899e+01 + 24 3.4728879106050677e+01 -2.0074694112915739e+02 1.0772664689648188e+02 + 25 -1.4504060216431449e+02 2.0519799674986409e+01 -1.2092036015869704e+02 + 26 1.0971915276355787e+02 1.7984218778294471e+02 1.3122904242347737e+01 +run_vdwl: 147.093316474173 +run_coul: -107.524969350146 +run_stress: ! |2- + 6.0472332225507603e+02 6.2463969247134105e+02 4.5741207137765275e+02 -3.0627232158543762e+02 -2.7631939280649636e+01 1.2428442807824517e+02 +run_forces: ! |2 + 21 -9.3003291331577795e+00 -9.6822986660208343e+00 3.4277203700006737e+01 + 22 -1.8329208228009360e+01 -4.5888824563098920e+00 -2.6511148603829110e+01 + 23 2.6346728063663672e+01 1.5314687679470973e+01 -6.7501977929722372e+00 + 19 2.0647896414171742e+00 -1.5556537241026003e+00 5.5885212803724897e+00 + 18 2.1986146849403945e-01 6.8671611727164033e+00 -7.9750636703699733e+00 + 20 -2.9230798260818687e+00 -4.1244209312568048e+00 3.6680088697049955e+00 + 28 -2.3520067548049180e+01 8.8522154443479000e+00 -1.5689255008528605e+01 + 4 -8.7492624335406699e+00 3.2826631075397446e+00 -6.5530012808136524e+00 + 10 6.4055450449424782e+01 -7.5496465283188272e+01 -7.5489860332608316e+01 + 11 -7.4130440356840985e+00 -6.6937891913421410e+00 -1.7014153263261896e+01 + 12 1.7821631230632654e+01 1.1382447581980387e+01 -6.7969595154856197e+00 + 14 -4.3204846149013187e+00 1.0478084602870137e+00 -7.1171742014134152e+00 + 3 -2.4588954504898194e+02 1.0308552180775459e+02 8.4912716776967457e+01 + 6 1.1602242588833293e+02 -9.9552264174228881e+01 -1.4186759924970184e+02 + 7 3.8275727512770570e+00 -1.0853934518612219e+01 -4.2038279638487246e+01 + 15 -2.8414418953697973e-01 7.8457859458507464e+00 1.9572322988113258e+00 + 8 -2.0150689801534561e+01 2.2723171225506540e+01 5.6642967537413689e+01 + 9 1.3841301917937191e+01 6.0237347868762061e+00 5.3329583985487822e+01 + 16 5.2329317954186322e+01 -6.7940112521041129e+01 1.4734318140161111e+01 + 17 -1.8341586203566280e+01 1.6730172621870182e+01 3.6803795955644276e+01 + 5 -2.2205594234764581e+00 -1.8705837362033275e+00 1.0433242794492402e+01 + 13 7.2932462432164762e+00 -2.5788840148322767e+00 -4.0802163537404046e-01 + 2 1.9596523819358236e+01 1.1985525298296235e+01 -2.5456573485255888e+01 + 1 1.4636338810557943e+01 7.8990458314634267e+01 6.1789901857107964e+01 + 27 1.0692276933883669e+00 -3.2307802023951083e+01 9.3915720813866859e+00 + 29 2.3205061788410958e+01 2.3804153529019295e+01 6.4423345233716729e+00 + 24 1.0942430665048066e+01 -3.0736153016320571e+01 2.1488996555482899e+01 + 25 -2.9421179405231840e+01 3.0744344987550472e+00 -2.4385440714087167e+01 + 26 1.7591271506406482e+01 2.6971302782504505e+01 2.5923320357775061e+00 +... diff --git a/unittest/force-styles/tests/mol-pair-lj_charmm_coul_charmm_implicit.yaml b/unittest/force-styles/tests/mol-pair-lj_charmm_coul_charmm_implicit.yaml new file mode 100644 index 0000000000..1a1db6784e --- /dev/null +++ b/unittest/force-styles/tests/mol-pair-lj_charmm_coul_charmm_implicit.yaml @@ -0,0 +1,95 @@ +--- +lammps_version: 5 May 2020 +date_generated: Sun May 31 07:05:48 202 +epsilon: 5e-14 +prerequisites: ! | + atom full + pair lj/charmm/coul/charmm/implicit +pre_commands: ! "" +post_commands: ! | + pair_modify mix arithmetic +input_file: in.fourmol +pair_style: lj/charmm/coul/charmm/implicit 7.0 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: ! | + lj14_1 2 + lj14_2 2 + lj14_3 2 + lj14_4 2 + implicit 0 +natoms: 29 +init_vdwl: 749.237668227108 +init_coul: -106.563707887087 +init_stress: ! |2- + 2.1132972930752935e+03 2.1373125533614921e+03 4.5481605230749637e+03 -7.8484201108008779e+02 9.7286425981734648e-01 6.6737572817429782e+02 +init_forces: ! |2 + 21 -6.5360091501238529e+01 -7.8278928040812147e+01 2.0134614505577542e+02 + 22 -1.0152213483732581e+02 -2.3162061431317746e+01 -1.5307201788815834e+02 + 23 1.6675056301137354e+02 9.9022761747879841e+01 -4.8209278385746558e+01 + 19 7.6665737247785692e+00 1.6144632771629746e+00 1.5360946168966191e+01 + 18 1.6591716802566787e+00 8.8702196957738746e+00 -2.3611011954169133e+01 + 20 -9.4497642489124143e+00 -8.9840525627463421e+00 1.1764967605257389e+01 + 28 -1.6662994528688827e+02 6.9019404330712874e+01 -1.1270127644409283e+02 + 4 -7.7504662347232323e+00 2.2522450605857687e+00 -5.7233386353518698e+00 + 10 5.3069027332049779e+02 -6.0955244472021559e+02 -1.8375207062041528e+02 + 11 -3.3464041261614224e+00 -4.5460034100300675e+00 -1.0075206517144567e+01 + 12 2.0836921056101801e+01 1.0484656228475551e+01 -7.4836587489490896e+00 + 14 -4.6429726497065325e+00 8.9837489788591784e-01 -8.4273042113887087e+00 + 3 -1.3532579168820158e+02 -3.8721966506981141e+02 -1.4569406315406908e+02 + 6 -8.2907874248876374e+02 9.5897337970022954e+02 1.1439560657396773e+03 + 7 5.8045059981509311e+01 -3.3357788084005711e+02 -1.7093109688665156e+03 + 15 -2.0888542509011077e-01 7.7091006308725110e+00 2.0727118706443028e+00 + 8 1.4293887361266005e+02 -1.0359047575418847e+02 4.0686713644200807e+02 + 9 8.0187388679116040e+01 7.8152807719836915e+01 3.4711444972624435e+02 + 16 4.6104690239389254e+02 -3.3230687177629176e+02 -1.1817306814502836e+03 + 17 -4.5376703937914488e+02 3.2160051732934272e+02 1.1932531250003317e+03 + 5 -2.8208920276757881e+00 -3.0679331623992767e+00 1.2048559296295428e+01 + 13 7.4928772966881398e+00 -2.9347522475683743e+00 -3.6654955945074152e-01 + 2 1.5532218755343237e+02 1.2699142251358019e+02 -1.8405857262181613e+02 + 1 -1.8011913368392566e+01 2.7391547647847375e+02 3.2849546591873803e+02 + 27 4.6364112435702893e+01 -2.0540113175488810e+02 8.3024621447653075e+01 + 29 1.2070793463535765e+02 1.3443766216040447e+02 3.1390940542732309e+01 + 24 3.0177664437839759e+01 -1.9219176181715727e+02 9.7817796484856444e+01 + 25 -1.3671462408876198e+02 1.9443807127910269e+01 -1.1393861464896929e+02 + 26 1.0474316353177959e+02 1.7142766368835663e+02 1.3641682407340950e+01 +run_vdwl: 149.009117740838 +run_coul: -90.3908387207222 +run_stress: ! |2- + 5.9073640911534471e+02 6.2615965991827704e+02 4.0382975386706943e+02 -3.3897298050529599e+02 -4.4419259024255759e+01 1.2556886744368744e+02 +run_forces: ! |2 + 21 -7.4665116872946840e+00 -1.3382938645215097e+01 2.8650110487533087e+01 + 22 -1.6688555936661778e+01 -2.9604436427598060e+00 -2.3573305601904213e+01 + 23 2.5102003784019622e+01 1.2802665530346442e+01 -5.7308116407283984e+00 + 19 9.0855270747999715e+00 2.1390252597216910e+00 1.6121854632976017e+01 + 18 -2.3007936927825379e-01 8.1598312197805090e+00 -2.2622378286820922e+01 + 20 -9.2636029438423755e+00 -8.7275405965515525e+00 1.0604625423164237e+01 + 28 -2.0583873546152482e+01 8.1670032419991436e+00 -1.4313009095623309e+01 + 4 -8.7624884608556535e+00 3.4350976438612362e+00 -6.3846274960444962e+00 + 10 6.4044467078616549e+01 -7.5333493433103911e+01 -7.5092202965262445e+01 + 11 -7.4789220216562642e+00 -6.4645607591943754e+00 -1.6921711420222323e+01 + 12 1.7800826152007964e+01 1.1877483823810685e+01 -7.7480413623983715e+00 + 14 -4.4731996125570062e+00 6.7964943389089649e-01 -6.7701057828699387e+00 + 3 -2.4473971970016581e+02 1.0257663357399493e+02 8.4704265469540303e+01 + 6 1.1348385925524497e+02 -9.7363859862605864e+01 -1.4184818493420980e+02 + 7 4.4176432194072275e+00 -9.3683870926426689e+00 -3.9660041974002759e+01 + 15 -6.2997458072834589e-01 7.2089946775319032e+00 2.1322927872015152e+00 + 8 -2.0034170675511103e+01 2.2562166970654104e+01 5.7937681465235841e+01 + 9 1.3639151335514230e+01 5.5631290912870099e+00 5.2388572678583373e+01 + 16 5.1928574160349022e+01 -7.0175834298531115e+01 1.5865089781942281e+01 + 17 -1.7388268859695039e+01 1.8379830418987627e+01 3.3881999037263526e+01 + 5 -2.1937643211796058e+00 -1.5681231066222112e+00 1.0492882457502699e+01 + 13 6.9015180041421837e+00 -2.5021698946697595e+00 -4.9659041929773728e-01 + 2 1.8625083759821656e+01 1.3563035427983593e+01 -2.3987031735673693e+01 + 1 1.5779554709535391e+01 8.1519822591755329e+01 5.8924529890131240e+01 + 27 1.8674017174584279e-01 -3.0804525210086524e+01 9.2104491762385763e+00 + 29 2.1288809515764669e+01 2.1211705802157248e+01 6.8442680129081586e+00 + 24 8.8957059893468173e+00 -2.9522892814009253e+01 1.6448858178443100e+01 + 25 -2.7068993471873746e+01 2.8105690960670850e+00 -2.2522401350433690e+01 + 26 1.5822660977136078e+01 2.5518125552162676e+01 3.4629645868280838e+00 +... diff --git a/unittest/force-styles/tests/mol-pair-lj_charmm_coul_long.yaml b/unittest/force-styles/tests/mol-pair-lj_charmm_coul_long.yaml new file mode 100644 index 0000000000..a89e64d52a --- /dev/null +++ b/unittest/force-styles/tests/mol-pair-lj_charmm_coul_long.yaml @@ -0,0 +1,100 @@ +--- +lammps_version: 5 May 2020 +date_generated: Sun May 31 07:22:49 202 +epsilon: 7.5e-14 +prerequisites: ! | + atom full + pair lj/charmm/coul/long +pre_commands: ! "" +post_commands: ! | + pair_modify mix arithmetic + pair_modify table 0 + kspace_style ewald 1.0e-6 + kspace_modify gewald 0.3 + kspace_modify compute no +input_file: in.fourmol +pair_style: lj/charmm/coul/long 7.0 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: ! | + lj14_1 2 + lj14_2 2 + lj14_3 2 + lj14_4 2 + implicit 0 + cut_coul 0 +natoms: 29 +init_vdwl: 749.237668227108 +init_coul: 225.821815126925 +init_stress: ! |2- + 2.1566082274410323e+03 2.1560465648122754e+03 4.6266523051625063e+03 -7.5506869800207198e+02 1.8228301145095919e+01 6.7620190480242991e+02 +init_forces: ! |2 + 21 -6.9665242935814305e+01 -7.7245374732490475e+01 2.1699117181646335e+02 + 22 -1.0627535445821597e+02 -2.6762752156003636e+01 -1.6366208348697523e+02 + 23 1.7552270708629396e+02 1.0442578823914552e+02 -5.2822835302155191e+01 + 19 1.9902341896633087e+00 -7.2138938879966275e-01 5.5223707146970886e+00 + 18 3.5431973490691571e-01 4.7662102352229372e+00 -7.8521684007326487e+00 + 20 -2.9136043335401762e+00 -3.9877029489218612e+00 4.1255028953527644e+00 + 28 -1.7608382764129951e+02 7.3301762786387741e+01 -1.1852450858699228e+02 + 4 -7.9523001611903004e+00 2.1529958675030305e+00 -5.8368703457146163e+00 + 10 5.3094587078352731e+02 -6.1005663210778175e+02 -1.8379407345475141e+02 + 11 -3.2540493431458959e+00 -4.8802287567485934e+00 -1.0222965269057227e+01 + 12 2.0387834328831694e+01 1.0150607877610161e+01 -6.4962459928870135e+00 + 14 -4.4397902319987192e+00 1.0429742975249610e+00 -8.8467622190598778e+00 + 3 -1.3527534370855790e+02 -3.8712699678510739e+02 -1.4567473564586999e+02 + 6 -8.3040738433675847e+02 9.6005827771842110e+02 1.1483437807290293e+03 + 7 5.8120185167366188e+01 -3.3519870126857126e+02 -1.7141420770630143e+03 + 15 1.4976795832801149e-01 8.2844558547581393e+00 2.0022158655719866e+00 + 8 1.4294529110557448e+02 -1.0473948537024830e+02 4.0227440364265198e+02 + 9 8.0782664801292412e+01 7.9461689376462743e+01 3.5173823756192235e+02 + 16 4.6252785751080251e+02 -3.3138887399586639e+02 -1.1873830415216378e+03 + 17 -4.5576456304071809e+02 3.2171257028869712e+02 1.1992024569228900e+03 + 5 -3.0582326251525678e+00 -3.3883809187242964e+00 1.2083017854050967e+01 + 13 8.0249444059283928e+00 -3.2177033800307635e+00 -3.2677699961950474e-01 + 2 1.5804320289307893e+02 1.2736070672672999e+02 -1.8761875318276793e+02 + 1 -2.0618574825745693e+01 2.6955779905742344e+02 3.3303986791407777e+02 + 27 4.9789629454245969e+01 -2.1702104505766846e+02 8.7170153066070696e+01 + 29 1.2668895346087699e+02 1.4371758145657193e+02 3.1331337070942034e+01 + 24 3.5023954889689705e+01 -2.0265342592658507e+02 1.0716468905394872e+02 + 25 -1.4546285134380796e+02 2.0973097167497066e+01 -1.2144543956699277e+02 + 26 1.0987370121553899e+02 1.8142217584359176e+02 1.3660131930560278e+01 +run_vdwl: 146.970429004051 +run_coul: 231.547223073329 +run_stress: ! |2- + 6.0914868583355224e+02 6.3099174675511199e+02 4.5850515742081433e+02 -3.1002852431338994e+02 -2.9988864898490455e+01 1.3053552528291112e+02 +run_forces: ! |2 + 21 -9.8191660743738822e+00 -9.2644161229915074e+00 3.5602735097878899e+01 + 22 -1.7981865291465141e+01 -5.1466118164720598e+00 -2.7099136568523761e+01 + 23 2.7159814795066108e+01 1.5032337048108387e+01 -7.6944543401414212e+00 + 19 2.4125207206834425e+00 -8.7927211713720499e-01 5.4233065485927945e+00 + 18 -6.3717682912635631e-01 4.7970852297088831e+00 -6.5668103376421083e+00 + 20 -2.7248763628994244e+00 -3.8904604034024199e+00 3.4619968272165651e+00 + 28 -2.4164731665143936e+01 9.4962630831560961e+00 -1.5922785886420032e+01 + 4 -8.8799791704657007e+00 3.3241583803105565e+00 -6.4497295970199575e+00 + 10 6.4064111016710228e+01 -7.5531395853487993e+01 -7.5546928484831085e+01 + 11 -7.3191397189440250e+00 -6.8855082152501428e+00 -1.7097015836507254e+01 + 12 1.7331976857466412e+01 1.1587221956869117e+01 -6.6949825091441735e+00 + 14 -4.2029829453821117e+00 8.3858175804035184e-01 -7.1469625297628934e+00 + 3 -2.4626013508174745e+02 1.0353982156296955e+02 8.5144823476686938e+01 + 6 1.1514352236596542e+02 -9.9343283423942239e+01 -1.4128644510491168e+02 + 7 4.4121942388738020e+00 -1.0659283390330337e+01 -4.1672998318426281e+01 + 15 -2.3375248849778257e-01 7.7706176900785291e+00 2.0011128719802369e+00 + 8 -1.9867783895866637e+01 2.2748958892753517e+01 5.6456514179741944e+01 + 9 1.3497118113636914e+01 6.1641779137290209e+00 5.3035388381960558e+01 + 16 5.2778368335231271e+01 -6.8528202587235441e+01 1.3739543204418455e+01 + 17 -1.8300842424727513e+01 1.7606322005646781e+01 3.7169239313991639e+01 + 5 -2.3921298390339487e+00 -1.8640446620004008e+00 1.0409771151867107e+01 + 13 7.3167729967205588e+00 -2.7360194029050513e+00 -4.0451257779563710e-01 + 2 1.9396962626678739e+01 1.2345001382248773e+01 -2.5332919947055153e+01 + 1 1.5318846122784146e+01 7.9282036136866253e+01 6.1573554867613048e+01 + 27 2.2658957933007109e+00 -3.4112279099815822e+01 1.0080657200420177e+01 + 29 2.2535503192471925e+01 2.4638036606665924e+01 5.7706088802447679e+00 + 24 1.1638945421480624e+01 -3.2222691242895301e+01 2.1229936633276676e+01 + 25 -2.9814604902083850e+01 3.4701650785544889e+00 -2.4986496030631489e+01 + 26 1.7326614092687471e+01 2.8422683612159716e+01 2.8029894329231881e+00 +... diff --git a/unittest/force-styles/tests/mol-pair-lj_charmm_coul_msm.yaml b/unittest/force-styles/tests/mol-pair-lj_charmm_coul_msm.yaml new file mode 100644 index 0000000000..aade25b3f8 --- /dev/null +++ b/unittest/force-styles/tests/mol-pair-lj_charmm_coul_msm.yaml @@ -0,0 +1,101 @@ +--- +lammps_version: 5 May 2020 +date_generated: Sun May 31 07:33:05 202 +epsilon: 5e-14 +prerequisites: ! | + atom full + pair lj/charmm/coul/msm +pre_commands: ! "" +post_commands: ! | + pair_modify mix arithmetic + 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: lj/charmm/coul/msm 10.0 12.0 +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: ! | + lj14_1 2 + lj14_2 2 + lj14_3 2 + lj14_4 2 + implicit 0 + cut_coul 0 +natoms: 29 +init_vdwl: 749.235242989762 +init_coul: 114.131380823567 +init_stress: ! |2- + 2.1551140272812504e+03 2.1531297570613206e+03 4.6224268563911965e+03 -7.5399507260722862e+02 1.8659550350803705e+01 6.7753821057168352e+02 +init_forces: ! |2 + 8 1.4278724066210617e+02 -1.0530389674473589e+02 4.0279744758115459e+02 + 10 5.3091482799370613e+02 -6.0996230947065999e+02 -1.8384019719467690e+02 + 11 -3.3126808044852738e+00 -4.7549666484690603e+00 -1.0302167501364080e+01 + 12 2.0709158583527554e+01 9.7697681416107756e+00 -6.3353098628908633e+00 + 13 7.9282234983794693e+00 -3.1210246424041657e+00 -3.4426007977108020e-01 + 14 -4.5709574465932956e+00 1.1642596387323427e+00 -8.8700618065827594e+00 + 21 -6.9535720255280793e+01 -7.6484212394601940e+01 2.1607515798320259e+02 + 22 -1.0635913142430555e+02 -2.7019987596275691e+01 -1.6313649106658050e+02 + 23 1.7538864948938524e+02 1.0405353909017605e+02 -5.2357140364680596e+01 + 2 1.5822912221682685e+02 1.2711045777722676e+02 -1.8785632340715500e+02 + 3 -1.3530170283056995e+02 -3.8713572094832284e+02 -1.4564908156184970e+02 + 4 -7.8363281242318532e+00 2.1760453917967384e+00 -5.9378543598471980e+00 + 6 -8.2993095825976957e+02 9.6044557813827294e+02 1.1474899699880373e+03 + 7 5.7828213165961117e+01 -3.3555019922784930e+02 -1.7136025103664492e+03 + 19 1.8462848548496744e+00 -1.3982661737828121e+00 6.2353856121401599e+00 + 15 5.3785704119046755e-02 8.3655513277991389e+00 1.9471295218074309e+00 + 18 7.8833406006976570e-01 6.0999554217153324e+00 -8.9955878437719345e+00 + 20 -3.1298222292301778e+00 -4.5665453484532526e+00 4.7511035833251984e+00 + 9 8.0982805400247386e+01 7.9758825798340084e+01 3.5169424199849755e+02 + 27 4.9268791156186467e+01 -2.1540598686099841e+02 8.6345383147942030e+01 + 28 -1.7572634950721937e+02 7.2424827220244183e+01 -1.1807149076862123e+02 + 29 1.2694498050495100e+02 1.4289100035784023e+02 3.1729222907581573e+01 + 16 4.6240562708260518e+02 -3.3111360895737414e+02 -1.1870498729677690e+03 + 17 -4.5579534038030658e+02 3.2144019256829694e+02 1.1985160106885860e+03 + 1 -2.1016380098012696e+01 2.6961785544415363e+02 3.3338429873670930e+02 + 5 -2.9416336101885459e+00 -3.3161143736214589e+00 1.2025305234312869e+01 + 25 -1.4529091346974053e+02 2.0347045640760442e+01 -1.2117180399004899e+02 + 24 3.4875008525090493e+01 -2.0109952848851719e+02 1.0666644886914276e+02 + 26 1.0979686554192227e+02 1.8056746591910121e+02 1.3863047289619434e+01 +run_vdwl: 147.043776354413 +run_coul: 120.8001336586 +run_stress: ! |2- + 6.0714663732455847e+02 6.2725635024897929e+02 4.5374173505793243e+02 -3.0771637435262659e+02 -2.8793288214453245e+01 1.3172686539751524e+02 +run_forces: ! |2 + 8 -2.0278669575384164e+01 2.2416739720380750e+01 5.7007587841926366e+01 + 10 6.4034493545834522e+01 -7.5459379892522009e+01 -7.5613081952827940e+01 + 11 -7.3900443422452895e+00 -6.7494602793513412e+00 -1.7185400273734476e+01 + 12 1.7678277368693390e+01 1.1269091689483144e+01 -6.5110753356592701e+00 + 13 7.2168896746806110e+00 -2.6444828106073990e+00 -4.2612461496077447e-01 + 14 -4.3479906208348362e+00 9.4719521998375111e-01 -7.1776577509678638e+00 + 21 -9.6780982404581639e+00 -8.5051107638770294e+00 3.4792566443434403e+01 + 22 -1.8186664032920348e+01 -5.4051689653752444e+00 -2.6632304684934020e+01 + 23 2.7110232310369650e+01 1.4702213669044736e+01 -7.2378949155518617e+00 + 2 1.9582049295544049e+01 1.2033717464596441e+01 -2.5527893246658085e+01 + 3 -2.4595995274306111e+02 1.0320599115625998e+02 8.5016527839149120e+01 + 4 -8.7666850222795709e+00 3.3307143092276532e+00 -6.5800981227645350e+00 + 6 1.1566144772418748e+02 -9.8961452276409219e+01 -1.4206288460675808e+02 + 7 4.0310101760712618e+00 -1.0796608823311569e+01 -4.1053737256776316e+01 + 19 2.2961494163672729e+00 -1.7083532799577157e+00 5.9508356507753817e+00 + 15 -3.2415898288956818e-01 7.8105564987591878e+00 1.9327777250212246e+00 + 18 -2.7788331281660261e-01 6.3931124445056247e+00 -7.3568516246360884e+00 + 20 -2.9296182744834875e+00 -4.5612268259720796e+00 3.9549262882923650e+00 + 9 1.3831275751679584e+01 6.3233091137430222e+00 5.3125632481524498e+01 + 27 1.6512708481313663e+00 -3.2507870515337615e+01 9.2893136573735475e+00 + 28 -2.3920411895363195e+01 8.5646513497662067e+00 -1.5561037429156526e+01 + 29 2.3043626623030995e+01 2.3800906665309942e+01 6.2424235576793725e+00 + 16 5.2553219908630844e+01 -6.8222989365710632e+01 1.4027040597925742e+01 + 17 -1.8352933937800863e+01 1.7361841967356249e+01 3.6403387946531019e+01 + 1 1.4901689497002673e+01 7.9362943043807562e+01 6.1758300172742871e+01 + 5 -2.2550238900574606e+00 -1.8189558045057175e+00 1.0381639740922882e+01 + 25 -2.9706818756014833e+01 2.8110986385072838e+00 -2.4644099460850164e+01 + 24 1.1387747553146534e+01 -3.0705432102675168e+01 2.0564397762222427e+01 + 26 1.7395573933239262e+01 2.7712408754881206e+01 3.1227835707147404e+00 +... diff --git a/unittest/force-styles/tests/mol-pair-lj_charmm_coul_table.yaml b/unittest/force-styles/tests/mol-pair-lj_charmm_coul_table.yaml new file mode 100644 index 0000000000..9358565f09 --- /dev/null +++ b/unittest/force-styles/tests/mol-pair-lj_charmm_coul_table.yaml @@ -0,0 +1,100 @@ +--- +lammps_version: 5 May 2020 +date_generated: Sun May 31 07:24:13 202 +epsilon: 5e-13 +prerequisites: ! | + atom full + pair lj/charmm/coul/long +pre_commands: ! "" +post_commands: ! | + pair_modify mix arithmetic + pair_modify table 16 + kspace_style ewald 1.0e-6 + kspace_modify gewald 0.3 + kspace_modify compute no +input_file: in.fourmol +pair_style: lj/charmm/coul/long 7.0 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: ! | + lj14_1 2 + lj14_2 2 + lj14_3 2 + lj14_4 2 + implicit 0 + cut_coul 0 +natoms: 29 +init_vdwl: 749.237668227108 +init_coul: 225.821851347828 +init_stress: ! |2- + 2.1566082477037544e+03 2.1560465705683437e+03 4.6266523185871292e+03 -7.5506869470747893e+02 1.8228310640240899e+01 6.7620190889309049e+02 +init_forces: ! |2 + 21 -6.9665243307735707e+01 -7.7245374167664266e+01 2.1699117238671283e+02 + 22 -1.0627535715937896e+02 -2.6762753812182048e+01 -1.6366208512284021e+02 + 23 1.7552271027890595e+02 1.0442578941413250e+02 -5.2822834417408913e+01 + 19 1.9902321875168241e+00 -7.2139080727842841e-01 5.5223705829260590e+00 + 18 3.5432028581432073e-01 4.7662101903497645e+00 -7.8521692670502947e+00 + 20 -2.9136025119292732e+00 -3.9877017530039880e+00 4.1255039841777368e+00 + 28 -1.7608383035284197e+02 7.3301761851485111e+01 -1.1852450980305292e+02 + 4 -7.9523001646064291e+00 2.1529963301924471e+00 -5.8368701554806615e+00 + 10 5.3094587090036543e+02 -6.1005663167117950e+02 -1.8379407406291628e+02 + 11 -3.2540494575394381e+00 -4.8802280554524984e+00 -1.0222965165012445e+01 + 12 2.0387834497588738e+01 1.0150607935528891e+01 -6.4962468964832585e+00 + 14 -4.4397903764095217e+00 1.0429741769947383e+00 -8.8467620770238415e+00 + 3 -1.3527534359989338e+02 -3.8712699690043149e+02 -1.4567473577039485e+02 + 6 -8.3040738479261961e+02 9.6005827866151799e+02 1.1483437789333398e+03 + 7 5.8120184369752721e+01 -3.3519870131481525e+02 -1.7141420791246412e+03 + 15 1.4976790740266646e-01 8.2844555629275103e+00 2.0022164608479041e+00 + 8 1.4294529037600086e+02 -1.0473948563496474e+02 4.0227440568419655e+02 + 9 8.0782666599876720e+01 7.9461688785559645e+01 3.5173823946074668e+02 + 16 4.6252785870571785e+02 -3.3138887519315688e+02 -1.1873830411971419e+03 + 17 -4.5576456327344476e+02 3.2171257054896296e+02 1.1992024568604531e+03 + 5 -3.0582324573439124e+00 -3.3883799712367040e+00 1.2083018089179465e+01 + 13 8.0249444857702752e+00 -3.2177035129569806e+00 -3.2677686930491739e-01 + 2 1.5804320239294523e+02 1.2736070599415305e+02 -1.8761875184461772e+02 + 1 -2.0618576329715882e+01 2.6955779863506183e+02 3.3303986612246177e+02 + 27 4.9789629338882591e+01 -2.1702104489195116e+02 8.7170152872148577e+01 + 29 1.2668895608425100e+02 1.4371758196584054e+02 3.1331338576767038e+01 + 24 3.5023955186074303e+01 -2.0265342553456424e+02 1.0716468860726903e+02 + 25 -1.4546285331946163e+02 2.0973095870198506e+01 -1.2144544041238520e+02 + 26 1.0987370350605504e+02 1.8142217729793299e+02 1.3660133564527756e+01 +run_vdwl: 146.970428550859 +run_coul: 231.547229122181 +run_stress: ! |2- + 6.0914869625175493e+02 6.3099173882592959e+02 4.5850514936740979e+02 -3.1002851479683875e+02 -2.9988861801303777e+01 1.3053553001153833e+02 +run_forces: ! |2 + 21 -9.8191665437368503e+00 -9.2644149677025247e+00 3.5602735153447462e+01 + 22 -1.7981866451948409e+01 -5.1466129909329492e+00 -2.7099137180729258e+01 + 23 2.7159816406359141e+01 1.5032337345346214e+01 -7.6944538058697152e+00 + 19 2.4125187250034315e+00 -8.7927379109343828e-01 5.4233063603242204e+00 + 18 -6.3717628857406194e-01 4.7970851570438056e+00 -6.5668113725744455e+00 + 20 -2.7248745150975320e+00 -3.8904592977149006e+00 3.4619977969996802e+00 + 28 -2.4164733159739395e+01 9.4962621407073975e+00 -1.5922786483795804e+01 + 4 -8.8799795062002786e+00 3.3241590535278189e+00 -6.4497294593410652e+00 + 10 6.4064110893437459e+01 -7.5531395248562106e+01 -7.5546928140878578e+01 + 11 -7.3191398561235221e+00 -6.8855076682705514e+00 -1.7097015930804318e+01 + 12 1.7331977565835931e+01 1.1587221600961438e+01 -6.6949835780119562e+00 + 14 -4.2029830220428801e+00 8.3858162563415783e-01 -7.1469624624951251e+00 + 3 -2.4626013487752948e+02 1.0353982092730607e+02 8.5144823240682257e+01 + 6 1.1514352702606354e+02 -9.9343286724221088e+01 -1.4128644844359440e+02 + 7 4.4121937861445062e+00 -1.0659282218566750e+01 -4.1672994745356952e+01 + 15 -2.3375280743648877e-01 7.7706173472191979e+00 2.0011134834750193e+00 + 8 -1.9867788053020071e+01 2.2748961127880438e+01 5.6456513911125221e+01 + 9 1.3497119289171929e+01 6.1641764448035072e+00 5.3035389155856542e+01 + 16 5.2778367253903184e+01 -6.8528201447251220e+01 1.3739546884116592e+01 + 17 -1.8300840901681177e+01 1.7606322913242291e+01 3.7169234134596515e+01 + 5 -2.3921296436671118e+00 -1.8640436723589162e+00 1.0409771584665240e+01 + 13 7.3167731484986946e+00 -2.7360195519736314e+00 -4.0451246068408414e-01 + 2 1.9396961957636936e+01 1.2345000771165349e+01 -2.5332918485221477e+01 + 1 1.5318845015613133e+01 7.9282035518233755e+01 6.1573554194174804e+01 + 27 2.2658952132855354e+00 -3.4112278499734508e+01 1.0080656809842090e+01 + 29 2.2535504427890473e+01 2.4638036424255674e+01 5.7706100623750975e+00 + 24 1.1638945306995451e+01 -3.2222690401249281e+01 2.1229935434748501e+01 + 25 -2.9814605699538674e+01 3.4701639693735968e+00 -2.4986496346643086e+01 + 26 1.7326615310496610e+01 2.8422684112931258e+01 2.8029906895710659e+00 +... diff --git a/unittest/force-styles/tests/mol-pair-lj_charmmfsw_coul_charmmfsw.yaml b/unittest/force-styles/tests/mol-pair-lj_charmmfsw_coul_charmmfsw.yaml new file mode 100644 index 0000000000..61dc529ffd --- /dev/null +++ b/unittest/force-styles/tests/mol-pair-lj_charmmfsw_coul_charmmfsw.yaml @@ -0,0 +1,95 @@ +--- +lammps_version: 5 May 2020 +date_generated: Sun May 31 07:04:46 202 +epsilon: 5e-14 +prerequisites: ! | + atom full + pair lj/charmmfsw/coul/charmmfsh +pre_commands: ! "" +post_commands: ! | + pair_modify mix arithmetic +input_file: in.fourmol +pair_style: lj/charmmfsw/coul/charmmfsh 7.0 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: ! | + lj14_1 2 + lj14_2 2 + lj14_3 2 + lj14_4 2 + implicit 0 +natoms: 29 +init_vdwl: 749.251705989054 +init_coul: -81.8332788948413 +init_stress: ! |2- + 2.1548579618746862e+03 2.1552552445801803e+03 4.6226577599537195e+03 -7.5607666485336358e+02 1.9373743496376896e+01 6.7668713401334730e+02 +init_forces: ! |2 + 21 -6.9303195040223287e+01 -7.6603174218849801e+01 2.1551134313696960e+02 + 22 -1.0636935438517997e+02 -2.6896161469952546e+01 -1.6286242941798469e+02 + 23 1.7519671730999315e+02 1.0398129773946957e+02 -5.2130925123797120e+01 + 19 1.9077192917880768e+00 -1.2636122911622367e+00 6.3986843382903258e+00 + 18 8.5401593792832420e-01 6.0930898323086851e+00 -9.5465218949459913e+00 + 20 -3.2171172505121892e+00 -4.6398142061038508e+00 4.9737605570608290e+00 + 28 -1.7560470224833779e+02 7.2224321811604753e+01 -1.1795950384540764e+02 + 4 -7.7730296127880676e+00 2.1755790940532291e+00 -5.9193606507136129e+00 + 10 5.3090040479288439e+02 -6.0994474428008243e+02 -1.8382121038288577e+02 + 11 -3.2800307261753350e+00 -4.7873456349691130e+00 -1.0277602616556770e+01 + 12 2.0495880699961084e+01 9.6998639410402632e+00 -6.4517075900404528e+00 + 14 -4.5707328004679590e+00 1.2162835651596668e+00 -8.8626232212739673e+00 + 3 -1.3530800278961934e+02 -3.8713490270014057e+02 -1.4564508954722879e+02 + 6 -8.2999881071787479e+02 9.6090605753290038e+02 1.1470001414768378e+03 + 7 5.7732599879043164e+01 -3.3572395819804245e+02 -1.7136530388002725e+03 + 15 1.0964859071356508e-02 8.4235840301067935e+00 1.9779660550845559e+00 + 8 1.4301695901079930e+02 -1.0584559568586137e+02 4.0298372746564377e+02 + 9 8.0916752465094390e+01 8.0054608711409685e+01 3.5134268837710630e+02 + 16 4.6242599693905549e+02 -3.3102282391749100e+02 -1.1865506814651417e+03 + 17 -4.5545958604352302e+02 3.2069042890994672e+02 1.1987208434582699e+03 + 5 -2.8674776375849631e+00 -3.3243079721574786e+00 1.2010359544201622e+01 + 13 7.9066879727987303e+00 -3.0430490097190899e+00 -3.4920312388348446e-01 + 2 1.5809931732880031e+02 1.2737640915262945e+02 -1.8752998402894767e+02 + 1 -2.1196542648459719e+01 2.6986816594819084e+02 3.3325872579579158e+02 + 27 4.9228931276512100e+01 -2.1477290997466739e+02 8.6128208087847014e+01 + 29 1.2681366777620973e+02 1.4256971961228845e+02 3.1806925095570197e+01 + 24 3.4656496486976984e+01 -2.0053398830884547e+02 1.0655572006031244e+02 + 25 -1.4503574271956697e+02 2.0093335357968112e+01 -1.2099094485037534e+02 + 26 1.0982121259339672e+02 1.8016364262896792e+02 1.3881733110469959e+01 +run_vdwl: 147.12292278395 +run_coul: -74.6915019522078 +run_stress: ! |2- + 6.0712398692643421e+02 6.2916822545545722e+02 4.5370753073861300e+02 -3.0974045317767610e+02 -2.7978231115876788e+01 1.3098191331295374e+02 +run_forces: ! |2 + 21 -9.3760049729652071e+00 -8.7025949402372902e+00 3.4165117726438503e+01 + 22 -1.8283489403401408e+01 -5.2738028319553809e+00 -2.6371952652109695e+01 + 23 2.6954576924807782e+01 1.4685367759575291e+01 -6.9629472131005841e+00 + 19 2.3573889007955318e+00 -1.5453202989747150e+00 6.1093730988733173e+00 + 18 -1.8572396559811857e-01 6.3674188967844119e+00 -7.9180659895253456e+00 + 20 -3.0232654668565111e+00 -4.6372505110417821e+00 4.1678172319201430e+00 + 28 -2.3852732105282829e+01 8.3255910357516161e+00 -1.5471913834940676e+01 + 4 -8.6984452583500751e+00 3.3219390551321775e+00 -6.5722330495112651e+00 + 10 6.4100900683302541e+01 -7.5542463035782987e+01 -7.5586609877183832e+01 + 11 -7.3574728807596319e+00 -6.7901029297567055e+00 -1.7150320458081499e+01 + 12 1.7467601280644249e+01 1.1212388002290647e+01 -6.6568663037765115e+00 + 14 -4.3376605501038021e+00 1.0019317748614860e+00 -7.1673626922572637e+00 + 3 -2.4595703188898531e+02 1.0319756203047633e+02 8.5063024198438555e+01 + 6 1.1581673009750675e+02 -9.8676217606271834e+01 -1.4259755528204636e+02 + 7 3.8636137552235721e+00 -1.0908019170584268e+01 -4.1020037352656296e+01 + 15 -3.6296140721588305e-01 7.8680554289683107e+00 1.9716802034745051e+00 + 8 -2.0318757997486646e+01 2.2064790269687450e+01 5.7117682705811255e+01 + 9 1.3796175688554445e+01 6.6507001266853756e+00 5.2810959812749104e+01 + 16 5.2532411500903336e+01 -6.8094037412928145e+01 1.4591497058133163e+01 + 17 -1.7997040755524775e+01 1.6591471201203984e+01 3.6537600964320440e+01 + 5 -2.1731127714594782e+00 -1.8369154265934875e+00 1.0364140170250522e+01 + 13 7.1995993347412846e+00 -2.5654206629285845e+00 -4.1943726429832473e-01 + 2 1.9476078109802518e+01 1.2264917745439952e+01 -2.5213178366311432e+01 + 1 1.4642385106623093e+01 7.9632876006293088e+01 6.1668039676610277e+01 + 27 1.5819137950101556e+00 -3.1817124025057765e+01 9.0287143097764986e+00 + 29 2.2983762917046811e+01 2.3517384850295382e+01 6.3755269012178246e+00 + 24 1.1144740931947064e+01 -3.0158118540595797e+01 2.0459423586004277e+01 + 25 -2.9510430920728709e+01 2.5039866978829473e+00 -2.4516774142608895e+01 + 26 1.7516251317809235e+01 2.7341006511380236e+01 3.1946568343895811e+00 +... diff --git a/unittest/force-styles/tests/mol-pair-lj_charmmfsw_coul_long.yaml b/unittest/force-styles/tests/mol-pair-lj_charmmfsw_coul_long.yaml new file mode 100644 index 0000000000..9fc8b50fc6 --- /dev/null +++ b/unittest/force-styles/tests/mol-pair-lj_charmmfsw_coul_long.yaml @@ -0,0 +1,103 @@ +--- +lammps_version: 5 May 2020 +date_generated: Sun May 31 08:15:17 202 +epsilon: 7.5e-14 +prerequisites: ! | + atom full + pair lj/charmmfsw/coul/long +pre_commands: ! "" +post_commands: ! | + pair_modify mix arithmetic + pair_modify table 0 + kspace_style ewald 1.0e-6 + kspace_modify gewald 0.3 + kspace_modify compute no +input_file: in.fourmol +pair_style: lj/charmmfsw/coul/long 7.0 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: ! | + lj14_1 2 + lj14_2 2 + lj14_3 2 + lj14_4 2 + implicit 0 + cut_coul 0 + cut_lj_inner 0 + cut_lj 0 + dihedflag 0 +natoms: 29 +init_vdwl: 749.251705989054 +init_coul: 225.827180766312 +init_stress: ! |2- + 2.1566094937593384e+03 2.1560530990309508e+03 4.6266529212379801e+03 -7.5506782353342248e+02 1.8227021990638967e+01 6.7620037217275819e+02 +init_forces: ! |2 + 21 -6.9665037751159531e+01 -7.7245640650607811e+01 2.1699095735249321e+02 + 22 -1.0627531127811677e+02 -2.6762765679339545e+01 -1.6366194291183760e+02 + 23 1.7552261337572088e+02 1.0442570448864844e+02 -5.2822754495524734e+01 + 19 1.9902689115450887e+00 -7.2139023298995053e-01 5.5224968213342418e+00 + 18 3.5418392431212775e-01 4.7666950088016655e+00 -7.8523501954113195e+00 + 20 -2.9136777875143332e+00 -3.9878092877774995e+00 4.1255852058273952e+00 + 28 -1.7608373894634312e+02 7.3301640361340901e+01 -1.1852441542581737e+02 + 4 -7.9523020903170032e+00 2.1529962938615732e+00 -5.8368760819064258e+00 + 10 5.3094586501254332e+02 -6.1005662371375865e+02 -1.8379407904670273e+02 + 11 -3.2540713857234724e+00 -4.8802161146254646e+00 -1.0222990207903377e+01 + 12 2.0388091110930770e+01 1.0150742226451829e+01 -6.4963523985029319e+00 + 14 -4.4398052278519575e+00 1.0429913539528588e+00 -8.8467751198085232e+00 + 3 -1.3527534338318793e+02 -3.8712699877774077e+02 -1.4567473528830732e+02 + 6 -8.3040735281876164e+02 9.6005818831612623e+02 1.1483437217100532e+03 + 7 5.8120183188995014e+01 -3.3519868008900056e+02 -1.7141419862873954e+03 + 15 1.4978596256476259e-01 8.2844606394138740e+00 2.0021853425956473e+00 + 8 1.4294525383401310e+02 -1.0473937760984009e+02 4.0227445991846616e+02 + 9 8.0782703429202101e+01 7.9461551296580339e+01 3.5173827121820989e+02 + 16 4.6252783996473397e+02 -3.3138889872979098e+02 -1.1873829939554298e+03 + 17 -4.5576462057295754e+02 3.2171271687850162e+02 1.1992022991586828e+03 + 5 -3.0582454690551093e+00 -3.3883651472132241e+00 1.2083016198271880e+01 + 13 8.0249485710934128e+00 -3.2177002093689189e+00 -3.2678495197424434e-01 + 2 1.5804319717424897e+02 1.2736063822960941e+02 -1.8761878466627212e+02 + 1 -2.0618373626552401e+01 2.6955833573092627e+02 3.3303969396506022e+02 + 27 4.9789244657638250e+01 -2.1702149805292603e+02 8.7170399036639779e+01 + 29 1.2668889886115156e+02 1.4371742559187234e+02 3.1331337671189914e+01 + 24 3.5023928359069721e+01 -2.0265317738468417e+02 1.0716459705431049e+02 + 25 -1.4546277876487738e+02 2.0973027609541496e+01 -1.2144535851522171e+02 + 26 1.0987365276465498e+02 1.8142202765403476e+02 1.3660158894880757e+01 +run_vdwl: 146.984418782184 +run_coul: 231.552718447771 +run_stress: ! |2- + 6.0915007856838156e+02 6.3099838824423102e+02 4.5850607554549310e+02 -3.1002755587228529e+02 -2.9990072405370924e+01 1.3053392942843757e+02 +run_forces: ! |2 + 21 -9.8190004451258179e+00 -9.2647209839754137e+00 3.5602652792868142e+01 + 22 -1.7981853924556582e+01 -5.1466292474179509e+00 -2.7099080824449683e+01 + 23 2.7159792255320504e+01 1.5032297318008172e+01 -7.6944157996404696e+00 + 19 2.4125661259633855e+00 -8.7927489495834799e-01 5.4234307798268855e+00 + 18 -6.3733286099871089e-01 4.7975690998211729e+00 -6.5669661826136148e+00 + 20 -2.7249482919955481e+00 -3.8905672633229722e+00 3.4620649386386178e+00 + 28 -2.4164705442321125e+01 9.4961850732044546e+00 -1.5922742944628450e+01 + 4 -8.8799856259659204e+00 3.3241617300288668e+00 -6.4497351833339280e+00 + 10 6.4064102255027365e+01 -7.5531370201594868e+01 -7.5546935814661325e+01 + 11 -7.3191636842038346e+00 -6.8854904578062648e+00 -1.7097042061708187e+01 + 12 1.7332228392863261e+01 1.1587346868424788e+01 -6.6950828934139412e+00 + 14 -4.2030077377596005e+00 8.3859907399272549e-01 -7.1469744464368024e+00 + 3 -2.4626005501506296e+02 1.0353984998006756e+02 8.5144829284640295e+01 + 6 1.1514346384921204e+02 -9.9343286537715102e+01 -1.4128641584477512e+02 + 7 4.4122093406572382e+00 -1.0659281597809141e+01 -4.1672980599867493e+01 + 15 -2.3373953646206069e-01 7.7706204798387661e+00 2.0010820558039732e+00 + 8 -1.9867781402617986e+01 2.2749027849638232e+01 5.6456538922288530e+01 + 9 1.3497172957239414e+01 6.1640093294898106e+00 5.3035463862509943e+01 + 16 5.2778367018314924e+01 -6.8528235621428024e+01 1.3739509534437326e+01 + 17 -1.8300930156419284e+01 1.7606503994603081e+01 3.7169152012489683e+01 + 5 -2.3921454141208414e+00 -1.8640281437312123e+00 1.0409774478944096e+01 + 13 7.3167791822564405e+00 -2.7360169821442826e+00 -4.0452212374013435e-01 + 2 1.9396999272425202e+01 1.2344971844181330e+01 -2.5333000837759226e+01 + 1 1.5318997633012293e+01 7.9282470099947048e+01 6.1573393434443460e+01 + 27 2.2655457281168090e+00 -3.4112829458217902e+01 1.0080954761238065e+01 + 29 2.2535478683856013e+01 2.4637922977176196e+01 5.7706045873779974e+00 + 24 1.1638937100298360e+01 -3.2222558430587675e+01 2.1229903540337908e+01 + 25 -2.9814598104604816e+01 3.4701195764509549e+00 -2.4986476262046722e+01 + 26 1.7326607847651687e+01 2.8422634525836045e+01 2.8030168332301861e+00 +... diff --git a/unittest/force-styles/tests/mol-pair-lj_charmmfsw_coul_table.yaml b/unittest/force-styles/tests/mol-pair-lj_charmmfsw_coul_table.yaml new file mode 100644 index 0000000000..dcbe9fef32 --- /dev/null +++ b/unittest/force-styles/tests/mol-pair-lj_charmmfsw_coul_table.yaml @@ -0,0 +1,100 @@ +--- +lammps_version: 5 May 2020 +date_generated: Sun May 31 08:15:10 202 +epsilon: 5e-13 +prerequisites: ! | + atom full + pair lj/charmmfsw/coul/long +pre_commands: ! "" +post_commands: ! | + pair_modify mix arithmetic + pair_modify table 16 + kspace_style ewald 1.0e-6 + kspace_modify gewald 0.3 + kspace_modify compute no +input_file: in.fourmol +pair_style: lj/charmmfsw/coul/long 7.0 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: ! | + lj14_1 2 + lj14_2 2 + lj14_3 2 + lj14_4 2 + implicit 0 + cut_coul 0 +natoms: 29 +init_vdwl: 749.251705989054 +init_coul: 225.827216988076 +init_stress: ! |2- + 2.1566095140225407e+03 2.1560531047871550e+03 4.6266529346629231e+03 -7.5506782023875098e+02 1.8227031486011814e+01 6.7620037626351427e+02 +init_forces: ! |2 + 21 -6.9665038123089730e+01 -7.7245640085768130e+01 2.1699095792275619e+02 + 22 -1.0627531397934399e+02 -2.6762767335557303e+01 -1.6366194454774143e+02 + 23 1.7552261656840875e+02 1.0442570566366339e+02 -5.2822753610757431e+01 + 19 1.9902669093510341e+00 -7.2139165150241802e-01 5.5224966895600796e+00 + 18 3.5418447523262098e-01 4.7666949639274225e+00 -7.8523510617495518e+00 + 20 -2.9136759658601492e+00 -3.9878080918312104e+00 4.1255862946782385e+00 + 28 -1.7608374165795001e+02 7.3301639426416060e+01 -1.1852441664190688e+02 + 4 -7.9523020937332145e+00 2.1529967565619841e+00 -5.8368758916679502e+00 + 10 5.3094586512938429e+02 -6.1005662327714640e+02 -1.8379407965488210e+02 + 11 -3.2540715001197329e+00 -4.8802154133127029e+00 -1.0222990103856123e+01 + 12 2.0388091279691828e+01 1.0150742284371928e+01 -6.4963533021206388e+00 + 14 -4.4398053722661910e+00 1.0429912334197720e+00 -8.8467749777691118e+00 + 3 -1.3527534327452082e+02 -3.8712699889306765e+02 -1.4567473541283516e+02 + 6 -8.3040735327463381e+02 9.6005818925924541e+02 1.1483437199143220e+03 + 7 5.8120182391362604e+01 -3.3519868013524564e+02 -1.7141419883490710e+03 + 15 1.4978591163820745e-01 8.2844603475763012e+00 2.0021859378857072e+00 + 8 1.4294525310442253e+02 -1.0473937787456271e+02 4.0227446196005928e+02 + 9 8.0782705227829098e+01 7.9461550705663228e+01 3.5173827311707942e+02 + 16 4.6252784115967779e+02 -3.3138889992711017e+02 -1.1873829936309260e+03 + 17 -4.5576462080568979e+02 3.2171271713877371e+02 1.1992022990962453e+03 + 5 -3.0582453012424673e+00 -3.3883641997031209e+00 1.2083016433405959e+01 + 13 8.0249486509371852e+00 -3.2177003422982953e+00 -3.2678482165656081e-01 + 2 1.5804319667410343e+02 1.2736063749701505e+02 -1.8761878332809007e+02 + 1 -2.0618375130558434e+01 2.6955833530855466e+02 3.3303969217340159e+02 + 27 4.9789244542272257e+01 -2.1702149788720484e+02 8.7170398842712999e+01 + 29 1.2668890148458790e+02 1.4371742610115308e+02 3.1331339177050701e+01 + 24 3.5023928655461376e+01 -2.0265317699265404e+02 1.0716459660762018e+02 + 25 -1.4546278074057798e+02 2.0973026312212113e+01 -1.2144535936063421e+02 + 26 1.0987365505522544e+02 1.8142202910841047e+02 1.3660160528887058e+01 +run_vdwl: 146.984418333719 +run_coul: 231.552725961131 +run_stress: ! |2- + 6.0915008968811571e+02 6.3099838081275243e+02 4.5850607170133424e+02 -3.1002754682793403e+02 -2.9990069780615620e+01 1.3053393453920179e+02 +run_forces: ! |2 + 21 -9.8190007373276114e+00 -9.2647198956789936e+00 3.5602652582750416e+01 + 22 -1.7981854995850391e+01 -5.1466303609713089e+00 -2.7099081350276776e+01 + 23 2.7159793746415861e+01 1.5032297555741883e+01 -7.6944152847992209e+00 + 19 2.4125640650501561e+00 -8.7927656747981853e-01 5.4234306831688412e+00 + 18 -6.3733187698960281e-01 4.7975693677488946e+00 -6.5669679631106268e+00 + 20 -2.7249464934230132e+00 -3.8905661747529630e+00 3.4620659708669037e+00 + 28 -2.4164706734321207e+01 9.4961842418766675e+00 -1.5922743500852999e+01 + 4 -8.8799860073584345e+00 3.3241623919790304e+00 -6.4497350519808929e+00 + 10 6.4064102152186308e+01 -7.5531369637128918e+01 -7.5546935459095678e+01 + 11 -7.3191638508600736e+00 -6.8854898294001972e+00 -1.7097042144309583e+01 + 12 1.7332229235751768e+01 1.1587346258874572e+01 -6.6950839103949100e+00 + 14 -4.2030076856419818e+00 8.3859883187277029e-01 -7.1469744247797582e+00 + 3 -2.4626005477914342e+02 1.0353984934087974e+02 8.5144829036555933e+01 + 6 1.1514346823163386e+02 -9.9343289799744497e+01 -1.4128641892004165e+02 + 7 4.4122088674494888e+00 -1.0659280227837462e+01 -4.1672977065114083e+01 + 15 -2.3373989937748721e-01 7.7706202291388324e+00 2.0010826243313318e+00 + 8 -1.9867785374340034e+01 2.2749029807824162e+01 5.6456538707386606e+01 + 9 1.3497174248527294e+01 6.1640073026156017e+00 5.3035464571236112e+01 + 16 5.2778365701162542e+01 -6.8528234397569662e+01 1.3739513472082363e+01 + 17 -1.8300929035647204e+01 1.7606505158419548e+01 3.7169146794031612e+01 + 5 -2.3921452052382874e+00 -1.8640271537990853e+00 1.0409774877440578e+01 + 13 7.3167793046676231e+00 -2.7360170830865727e+00 -4.0452201578913238e-01 + 2 1.9396998539676865e+01 1.2344970897516079e+01 -2.5332999435007466e+01 + 1 1.5318995910125460e+01 7.9282469634690031e+01 6.1573392699889702e+01 + 27 2.2655452453828886e+00 -3.4112828807137646e+01 1.0080954351469114e+01 + 29 2.2535479912998230e+01 2.4637922728071242e+01 5.7706056704399087e+00 + 24 1.1638937309868592e+01 -3.2222557388852941e+01 2.1229902851357355e+01 + 25 -2.9814598859424500e+01 3.4701185326760626e+00 -2.4986476479246740e+01 + 26 1.7326609064046309e+01 2.8422635043514923e+01 2.8030181117927224e+00 +... From 661b0ee8b24c0285fd9d9bd846964ebf788fb365 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 31 May 2020 09:25:50 -0400 Subject: [PATCH 19/21] cannot compare Pair::compute() vs. Pair::single for styles with coul/dsf or coul/wolf due to missing self energy --- unittest/force-styles/pair_style.cpp | 18 +++++++++++------- 1 file changed, 11 insertions(+), 7 deletions(-) diff --git a/unittest/force-styles/pair_style.cpp b/unittest/force-styles/pair_style.cpp index 42ed88edb0..0ef67de959 100644 --- a/unittest/force-styles/pair_style.cpp +++ b/unittest/force-styles/pair_style.cpp @@ -1264,13 +1264,17 @@ TEST(PairStyle, single) { if (print_stats) std::cerr << "single_force stats:" << stats << std::endl; - stats.reset(); - EXPECT_FP_LE_WITH_EPS(epair[0], esngl[0], epsilon); - EXPECT_FP_LE_WITH_EPS(epair[1], esngl[1], epsilon); - EXPECT_FP_LE_WITH_EPS(epair[2], esngl[2], epsilon); - EXPECT_FP_LE_WITH_EPS(epair[3], esngl[3], epsilon); - if (print_stats) - std::cerr << "single_energy stats:" << stats << std::endl; + if ((test_config.pair_style.find("coul/dsf") != std::string::npos) + && (test_config.pair_style.find("coul/wolf") != std::string::npos)) { + stats.reset(); + EXPECT_FP_LE_WITH_EPS(epair[0], esngl[0], epsilon); + EXPECT_FP_LE_WITH_EPS(epair[1], esngl[1], epsilon); + EXPECT_FP_LE_WITH_EPS(epair[2], esngl[2], epsilon); + EXPECT_FP_LE_WITH_EPS(epair[3], esngl[3], epsilon); + if (print_stats) + std::cerr << "single_energy stats:" << stats << std::endl; + } else if (print_stats) + std::cerr << "skipping single_energy test due to self energy\n"; if (!verbose) ::testing::internal::CaptureStdout(); cleanup_lammps(lmp,test_config); From 633b66d4c9a63ddf15c239a8c03b895f680bf0bd Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 31 May 2020 09:26:26 -0400 Subject: [PATCH 20/21] correct forces in single function and simplify a little --- src/pair_coul_dsf.cpp | 24 +++++++++++------------- 1 file changed, 11 insertions(+), 13 deletions(-) diff --git a/src/pair_coul_dsf.cpp b/src/pair_coul_dsf.cpp index a21bf61afb..20abd21662 100644 --- a/src/pair_coul_dsf.cpp +++ b/src/pair_coul_dsf.cpp @@ -112,17 +112,16 @@ void PairCoulDSF::compute(int eflag, int vflag) rsq = delx*delx + dely*dely + delz*delz; if (rsq < cut_coulsq) { - r2inv = 1.0/rsq; - r = sqrt(rsq); prefactor = qqrd2e*qtmp*q[j]/r; erfcd = exp(-alpha*alpha*rsq); t = 1.0 / (1.0 + EWALD_P*alpha*r); erfcc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * erfcd; + forcecoul = prefactor * (erfcc/r + 2.0*alpha/MY_PIS * erfcd + r*f_shift) * r; if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor; - fpair = forcecoul * r2inv; + fpair = forcecoul / rsq; f[i][0] += delx*fpair; f[i][1] += dely*fpair; @@ -296,29 +295,28 @@ double PairCoulDSF::single(int i, int j, int /*itype*/, int /*jtype*/, double rs double factor_coul, double /*factor_lj*/, double &fforce) { - double r2inv,r,erfcc,erfcd,prefactor,t; + double r,erfcc,erfcd,prefactor,t; double forcecoul,phicoul; - r2inv = 1.0/rsq; - - double eng = 0.0; + forcecoul = phicoul = 0.0; if (rsq < cut_coulsq) { r = sqrt(rsq); - prefactor = factor_coul * force->qqrd2e * atom->q[i]*atom->q[j]/r; + prefactor = force->qqrd2e * atom->q[i]*atom->q[j]/r; erfcd = exp(-alpha*alpha*rsq); t = 1.0 / (1.0 + EWALD_P*alpha*r); erfcc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * erfcd; forcecoul = prefactor * (erfcc/r + 2.0*alpha/MY_PIS*erfcd + - r*f_shift) * r; + r*f_shift) * r; + if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor; phicoul = prefactor * (erfcc - r*e_shift - rsq*f_shift); - eng += phicoul; - } else forcecoul = 0.0; + if (factor_coul < 1.0) phicoul -= (1.0-factor_coul)*prefactor; + } - fforce = forcecoul * r2inv; + fforce = forcecoul / rsq; - return eng; + return phicoul; } /* ---------------------------------------------------------------------- */ From 7ebad52727fdf2fbb49a3a835f4ced0129228fcd Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 31 May 2020 09:26:54 -0400 Subject: [PATCH 21/21] add tests for a bunch of coulomb only pair styles --- .../force-styles/tests/mol-pair-coul_cut.yaml | 86 ++++++++++++++++ .../tests/mol-pair-coul_debye.yaml | 86 ++++++++++++++++ .../force-styles/tests/mol-pair-coul_dsf.yaml | 86 ++++++++++++++++ .../tests/mol-pair-coul_long.yaml | 90 +++++++++++++++++ .../tests/mol-pair-coul_table.yaml | 90 +++++++++++++++++ .../tests/mol-pair-coul_wolf.yaml | 85 ++++++++++++++++ .../tests/mol-pair-tip4p_long.yaml | 97 +++++++++++++++++++ .../tests/mol-pair-tip4p_table.yaml | 97 +++++++++++++++++++ 8 files changed, 717 insertions(+) create mode 100644 unittest/force-styles/tests/mol-pair-coul_cut.yaml create mode 100644 unittest/force-styles/tests/mol-pair-coul_debye.yaml create mode 100644 unittest/force-styles/tests/mol-pair-coul_dsf.yaml create mode 100644 unittest/force-styles/tests/mol-pair-coul_long.yaml create mode 100644 unittest/force-styles/tests/mol-pair-coul_table.yaml create mode 100644 unittest/force-styles/tests/mol-pair-coul_wolf.yaml create mode 100644 unittest/force-styles/tests/mol-pair-tip4p_long.yaml create mode 100644 unittest/force-styles/tests/mol-pair-tip4p_table.yaml diff --git a/unittest/force-styles/tests/mol-pair-coul_cut.yaml b/unittest/force-styles/tests/mol-pair-coul_cut.yaml new file mode 100644 index 0000000000..43d9dfe67e --- /dev/null +++ b/unittest/force-styles/tests/mol-pair-coul_cut.yaml @@ -0,0 +1,86 @@ +--- +lammps_version: 5 May 2020 +date_generated: Sun May 31 08:39:49 202 +epsilon: 5e-14 +prerequisites: ! | + atom full + pair coul/cut +pre_commands: ! "" +post_commands: ! | + pair_modify mix arithmetic +input_file: in.fourmol +pair_style: coul/cut 8.0 +pair_coeff: ! | + * * +extract: ! | + cut_coul 2 +natoms: 29 +init_vdwl: 0 +init_coul: -127.494586297384 +init_stress: ! |- + -2.6824547034957277e+01 -4.3162775104089022e+01 -5.7507264158338124e+01 -8.2055093564543602e-01 -7.9072701063929465e+00 3.0552092014126533e+00 +init_forces: ! |2 + 21 2.4909407783496178e+00 1.4847928289095484e+00 -1.0503546063193097e+01 + 22 1.4973505700836185e+00 1.0712683327319574e+00 6.7413935914321712e+00 + 23 -4.4865766347042468e+00 -3.8185091520236116e+00 4.2817682561025867e+00 + 19 1.6181330640335625e+00 -1.6591712461142003e+00 5.6543694708933723e+00 + 18 1.2747707302049942e+00 6.6751091235431907e+00 -9.9139029454048035e+00 + 20 -3.4516847879389365e+00 -3.1783992642977736e+00 4.2589367844805865e+00 + 28 4.8464204075747359e+00 -5.2910383050538492e+00 4.0808901405648896e+00 + 4 5.1555686582278520e-02 1.0144901459000669e-02 -3.0866112200648410e-01 + 10 -2.9363989744075952e-01 4.2512276557131090e-01 -2.0317384271111175e-01 + 11 -9.8868358921602750e-01 1.1284880357946445e+00 -5.3995772876854398e-01 + 12 3.3104189805348057e+00 -7.6522029601079322e-01 1.2706541181424338e+00 + 14 -1.2285578202646528e+00 4.4726948380599840e-01 -1.5341285475604788e-02 + 3 -1.5509825092714681e-02 -8.6264917303471161e-02 3.0367577692877928e-02 + 6 2.0159901805654243e+00 -3.7483112004912753e+00 -2.9733937038705189e+00 + 7 -3.2885029720170206e-01 7.5012396443748963e-01 3.8958946746344409e+00 + 15 2.2085158688210516e-01 -1.6336214445566244e-01 -9.6577522905262758e-01 + 8 -1.7087898110045159e+00 4.1818078578969917e+00 2.4290227133489601e+00 + 9 1.8279010754687195e+00 -5.6724899047236770e+00 1.6512690951588267e+00 + 16 -1.0515762083518698e+00 -3.6728607969167482e-01 2.7987602083946292e+00 + 17 -2.3442527695736954e+00 6.0494781225943264e+00 -7.7669898420813883e+00 + 5 -3.9871973553557233e-01 7.0523075214913145e-01 -7.8022318023030612e-02 + 13 -3.8231563183336364e-01 -1.1565866576649098e-02 -8.7140102078706039e-03 + 2 3.0979928510686561e-01 -2.1737695778193569e+00 -1.8762407787145119e+00 + 1 2.2407335289699457e+00 -5.8916421262140251e-02 4.2668639853362533e-01 + 27 -2.8475395052833852e+00 1.1111959093179417e+01 -4.4252374188335644e+00 + 29 -1.2636120082903082e+00 -6.1719354975176035e+00 9.2219267915908476e-01 + 24 -2.4197806588078703e+00 9.8687406957238029e+00 -2.3585711007230041e+00 + 25 3.5804022684917332e+00 -3.1080767536674005e+00 3.9458463586096970e+00 + 26 -2.0751789623087848e+00 -7.6352193307876766e+00 -4.5052467808202223e-01 +run_vdwl: 0 +run_coul: -133.983254381457 +run_stress: ! |- + -2.9029228026762524e+01 -4.7573327487884960e+01 -5.7380698866809482e+01 -3.2224764165452648e+00 -8.3136462136537173e+00 3.8580823835036311e+00 +run_forces: ! |2 + 21 2.6048756220585023e+00 1.2540656998422910e+00 -1.0538494588722333e+01 + 22 1.8345488139657191e+00 1.3197962019323795e+00 6.8642756779472611e+00 + 23 -4.9280367530555917e+00 -3.8625255031755548e+00 4.1807704011496369e+00 + 19 2.0327182516541309e+00 -1.3019753483606640e+00 5.8033133097078853e+00 + 18 8.4358977397620794e-01 6.2025109786958055e+00 -9.5480427233060539e+00 + 20 -3.4192262498601749e+00 -3.0630648371509626e+00 3.7539121042840673e+00 + 28 5.4288186465120187e+00 -4.7839026582106792e+00 3.9346883086822206e+00 + 4 6.0724031822398217e-02 7.8541943086222477e-03 -3.1674366161858925e-01 + 10 -2.9862478846390395e-01 4.2089152071376568e-01 -2.1668426311115738e-01 + 11 -9.9143974025309189e-01 1.1369753216711196e+00 -5.2984874445867702e-01 + 12 3.3083334611111890e+00 -7.5444201948198408e-01 1.3082963167090651e+00 + 14 -1.2323774597836901e+00 4.5904597694950711e-01 -1.5357848939833330e-02 + 3 -1.6070344135957058e-02 -8.8707939298132352e-02 2.9850103957041615e-02 + 6 1.9568472260395531e+00 -3.7138524896052094e+00 -2.9099850522282180e+00 + 7 -2.7725075046289444e-01 7.2195129467480568e-01 3.8137333733427647e+00 + 15 2.3475657449943318e-01 -1.8450627279750365e-01 -9.9683151760569788e-01 + 8 -1.5985876611329046e+00 4.1287289152384457e+00 2.4505997426206374e+00 + 9 1.7964752649984477e+00 -5.7446918706703096e+00 1.7239971054438081e+00 + 16 -1.0757522533553132e+00 -3.5619453393437395e-01 2.7891805803000320e+00 + 17 -2.3579800359556558e+00 6.1761116527272888e+00 -7.8377116271281464e+00 + 5 -3.8861466891353741e-01 7.0588082320363477e-01 -8.9502350335743608e-02 + 13 -3.9245109921014831e-01 -1.7674905846608802e-02 -1.6494449350534152e-02 + 2 -3.4695487094418276e-02 -2.7916175085207686e+00 -1.6750910798407033e+00 + 1 2.2564701281641590e+00 -4.6545775177230686e-02 4.5537899149033256e-01 + 27 -3.0837921407193472e+00 1.1340403815376193e+01 -4.3006741216245246e+00 + 29 -1.3733091413909575e+00 -6.3164682974104238e+00 7.2301962628542193e-01 + 24 -2.6293397493852990e+00 1.0164939096175077e+01 -2.6124799008988271e+00 + 25 4.0555582728585051e+00 -3.0265414368335657e+00 4.3601780061873852e+00 + 26 -2.3161677444873732e+00 -7.9864440950349662e+00 -5.8725171893851713e-01 +... diff --git a/unittest/force-styles/tests/mol-pair-coul_debye.yaml b/unittest/force-styles/tests/mol-pair-coul_debye.yaml new file mode 100644 index 0000000000..2ad917cbc4 --- /dev/null +++ b/unittest/force-styles/tests/mol-pair-coul_debye.yaml @@ -0,0 +1,86 @@ +--- +lammps_version: 5 May 2020 +date_generated: Sun May 31 08:42:58 202 +epsilon: 5e-14 +prerequisites: ! | + atom full + pair coul/debye +pre_commands: ! "" +post_commands: ! | + pair_modify mix arithmetic +input_file: in.fourmol +pair_style: coul/debye 1.4 8.0 +pair_coeff: ! | + * * +extract: ! | + cut_coul 2 +natoms: 29 +init_vdwl: 0 +init_coul: -26.0958890796496 +init_stress: ! |- + -1.9717664878867801e+01 -1.8897629251703190e+01 -2.3301819302655669e+01 -5.9180580318294780e+00 -4.7032494573201973e+00 2.4875926300325673e+00 +init_forces: ! |2 + 21 2.0560280507088939e+00 2.6412805854043198e+00 -7.4861135535103971e+00 + 22 2.0339268200811316e+00 1.1889108086319189e-01 5.0303379116035787e+00 + 23 -4.1179447944335124e+00 -2.7290767582823729e+00 2.4907223002455994e+00 + 19 2.4843780519609870e+00 1.1634786598648164e+00 4.3688516967971154e+00 + 18 3.3058320906605793e-01 2.2261211474917917e+00 -7.2945282107817038e+00 + 20 -2.9393650460841676e+00 -3.4269855062001668e+00 3.2048319905102440e+00 + 28 3.9278723048824835e+00 -2.8448931691021575e+00 2.9712370170163287e+00 + 4 3.4091582723472423e-02 5.9131055809660590e-02 2.2253290544824500e-02 + 10 -1.5287561574780426e-01 2.7515208447201661e-01 -3.9858326415550628e-02 + 11 -2.2896597757377588e-01 2.4852948599182140e-01 -1.5400167795972866e-01 + 12 5.5229195825635169e-01 -7.7541021533001506e-02 5.9166342088871830e-02 + 14 -2.6177072418891539e-01 1.0943000884703635e-01 1.9411960297146100e-01 + 3 -9.5191886940724797e-03 -5.9356369251504934e-02 -1.4444283520324588e-02 + 6 1.0805244849847373e+00 -1.6207705195769049e+00 -2.3720785226712739e+00 + 7 -1.8788369283566839e-01 6.1820171822647652e-01 2.2139575451010325e+00 + 15 3.0794189652882425e-02 -2.1589650349921966e-01 -2.3038735423531245e-01 + 8 -3.9917446899664549e-01 1.5633858850922642e+00 2.1738775147317537e+00 + 9 1.7597038745212415e-01 -1.9040640970370031e+00 -1.3413033146958733e+00 + 16 -7.6007120576311671e-01 3.5645438018687964e-01 2.5427488090617270e+00 + 17 3.1766096016691303e-01 6.6445554116424110e-01 -3.0572148560937991e+00 + 5 -4.2791014584053322e-02 2.9374841199208368e-01 -1.1326794400517502e-02 + 13 -1.8024482141454290e-01 1.2737423788538763e-01 -4.1589044544211778e-02 + 2 -1.2679976237167345e+00 -1.0904748779648203e+00 1.4014586033036163e+00 + 1 1.5042512476598293e+00 6.9523173801636051e-01 -1.5333673942533079e+00 + 27 -1.1315952141902761e+00 7.4960019253452082e+00 -2.6637288364538811e+00 + 29 -2.7543534640139833e+00 -4.6411608299539902e+00 -3.1592271326037225e-01 + 24 -1.5649972189733792e+00 6.8258351148332759e+00 -3.9226950782857548e+00 + 25 3.6046236545073396e+00 -1.7034407981663637e+00 3.4170606424957453e+00 + 26 -2.1334468308925558e+00 -5.1690426109193286e+00 3.8793669461011049e-01 +run_vdwl: 0 +run_coul: -26.7363942698936 +run_stress: ! |- + -2.0732300718905861e+01 -1.9209074745869675e+01 -2.3132934645466868e+01 -6.3161596692840760e+00 -5.4218162903831324e+00 1.8861623457646086e+00 +run_forces: ! |2 + 21 2.1557141464837954e+00 2.5413992048479561e+00 -7.5773752894892388e+00 + 22 2.2537491169301807e+00 2.6262895255920277e-01 5.1461943662033542e+00 + 23 -4.4369961356563552e+00 -2.7738504706350446e+00 2.4653597766730968e+00 + 19 2.7720342759037018e+00 1.4220145599321679e+00 4.5030797974110204e+00 + 18 -6.3474497067817187e-02 1.8193022154311944e+00 -7.0952130760733230e+00 + 20 -2.8312706156737448e+00 -3.2802298378463441e+00 2.8682608695623166e+00 + 28 4.1449531457084792e+00 -2.9194633807033168e+00 3.0334717611502784e+00 + 4 3.4415934971992510e-02 5.7942614009635740e-02 1.8965829412771400e-02 + 10 -1.5302763253145099e-01 2.7141741780884138e-01 -4.4002295643011433e-02 + 11 -2.2663349987942388e-01 2.4697401193418389e-01 -1.4711822651519871e-01 + 12 5.4472335745188571e-01 -7.1393516439230018e-02 7.2979513413788610e-02 + 14 -2.6105439639746797e-01 1.1646817811129195e-01 1.9052885304984593e-01 + 3 -1.0013043538270892e-02 -6.0455721426990974e-02 -1.4676033848494785e-02 + 6 1.0593857750297182e+00 -1.6064221683831421e+00 -2.3267602465361232e+00 + 7 -1.7995246298546952e-01 6.1719190001050039e-01 2.1591177995255362e+00 + 15 3.7061248293195743e-02 -2.2178079283709129e-01 -2.4268163708404775e-01 + 8 -3.5709988419546917e-01 1.5341918994251074e+00 2.1825561021316000e+00 + 9 1.6436956489233376e-01 -1.9098273465641575e+00 -1.3157274032006159e+00 + 16 -7.6109855336212229e-01 3.6533684358971247e-01 2.5580989123824516e+00 + 17 3.0544068227102678e-01 6.8785199669572838e-01 -3.1016871827579484e+00 + 5 -3.9135502371120172e-02 2.9204607516122416e-01 -1.2188105815795465e-02 + 13 -1.8195338755053136e-01 1.1953977747054922e-01 -4.0507894640771681e-02 + 2 -1.2977101457423323e+00 -1.1351536757967029e+00 1.3705739732396769e+00 + 1 1.5221613673212682e+00 7.3800582861652264e-01 -1.4999524114545353e+00 + 27 -1.2863722526133241e+00 7.7080386685573714e+00 -2.6117844802407251e+00 + 29 -2.8186914446389726e+00 -4.7792450640775623e+00 -4.2982714154846891e-01 + 24 -1.7728065348534996e+00 7.1044021231209342e+00 -4.1311621911261991e+00 + 25 3.9867050947691802e+00 -1.6775751410695763e+00 3.7451066123169614e+00 + 26 -2.3034237209693882e+00 -5.4693551515029633e+00 2.7636944950180270e-01 +... diff --git a/unittest/force-styles/tests/mol-pair-coul_dsf.yaml b/unittest/force-styles/tests/mol-pair-coul_dsf.yaml new file mode 100644 index 0000000000..e4f9983aae --- /dev/null +++ b/unittest/force-styles/tests/mol-pair-coul_dsf.yaml @@ -0,0 +1,86 @@ +--- +lammps_version: 5 May 2020 +date_generated: Sun May 31 08:50:20 202 +epsilon: 1e-13 +prerequisites: ! | + atom full + pair coul/dsf +pre_commands: ! "" +post_commands: ! | + pair_modify mix arithmetic +input_file: in.fourmol +pair_style: coul/dsf 0.25 8.0 +pair_coeff: ! | + * * +extract: ! | + cut_coul 0 +natoms: 29 +init_vdwl: 0 +init_coul: -116.262344977046 +init_stress: ! |- + -2.3416666017056336e+01 -4.4252820375731041e+01 -4.0981374031114207e+01 5.0914225713900922e+00 -6.2469377303827871e+00 1.0436683936455257e+01 +init_forces: ! |2 + 21 1.9112474046104266e+00 4.8417407815717759e+00 -9.3759680765329030e+00 + 22 1.7853414317413774e+00 -7.3559799140614279e-01 6.1914854783708497e+00 + 23 -4.1654076054815068e+00 -3.6136236513685889e+00 3.7414660563698723e+00 + 19 1.9223522429094917e+00 -1.0874791933126853e+00 5.9213984285054169e+00 + 18 5.6629443346318509e-01 5.5114669175596189e+00 -8.5038531339265795e+00 + 20 -2.9948959306877661e+00 -4.2795516789468309e+00 4.4740158818005638e+00 + 28 4.4993862952213046e+00 -4.6997333684039182e+00 3.7669887588771984e+00 + 4 -2.5219315359688230e-02 3.0309526659841789e-02 -2.9769487487567103e-01 + 10 -2.6059733896388565e-01 4.0374234866477526e-01 -2.6882081998003343e-01 + 11 -9.3452413327208794e-01 1.0981228753242860e+00 -6.2048553626815739e-01 + 12 3.0289824218892547e+00 -7.0584469663939209e-01 1.5673626972022834e+00 + 14 -1.1259265389059085e+00 4.2835883424523402e-01 -1.2316842057556550e-01 + 3 1.1433567764849370e-03 -8.8562848757978180e-02 3.0402724498996142e-02 + 6 1.7378167148848647e+00 -3.6599230719052009e+00 -3.0956288859449694e+00 + 7 -2.4818898768149031e-01 6.9671485520741849e-01 4.1506463954834212e+00 + 15 3.0417015262684377e-01 -1.4761811395871408e-01 -1.0573173173399657e+00 + 8 -1.6279299647708818e+00 4.2103908568001325e+00 2.7079642831897281e+00 + 9 1.7272326433954603e+00 -5.6447359929320999e+00 1.3872641826024821e+00 + 16 -7.8395233635119432e-01 -3.8508448256930494e-01 2.0787838068368281e+00 + 17 -2.4462783714890128e+00 6.0431681950701073e+00 -7.0212734555132164e+00 + 5 -4.8954255682290054e-01 7.0567047704308328e-01 -1.0180432764958669e-01 + 13 -1.1409180725718307e-01 4.6160568581866790e-02 -2.0281256074310733e-01 + 2 -1.4002700224307024e-01 -3.0237065232357323e+00 -1.4873551844284634e+00 + 1 2.5252338884017758e+00 -3.7481482799833787e-01 5.3263120696933997e-01 + 27 -2.3002613448192655e+00 1.0948950253430690e+01 -4.0945292419163515e+00 + 29 -1.7919023403128935e+00 -6.2865597340851354e+00 3.1996268167139896e-01 + 24 -1.6528956791857214e+00 1.0024315245684805e+01 -5.3938678250665664e+00 + 25 3.1365575223177720e+00 -3.3071660587656599e+00 3.5918774653753394e+00 + 26 -2.0441172546337874e+00 -6.9491095015579134e+00 1.1823296130074223e+00 +run_vdwl: 0 +run_coul: -117.261868355649 +run_stress: ! |- + -2.4835437251658870e+01 -4.4541508533251601e+01 -4.0539173849400385e+01 4.4718873975737266e+00 -7.2757946935143565e+00 9.6680925269162987e+00 +run_forces: ! |2 + 21 2.0495708863658444e+00 4.6441219130208005e+00 -9.4697355025312433e+00 + 22 2.1031543652318185e+00 -5.0227443858874687e-01 6.3379751524503112e+00 + 23 -4.6112536769802821e+00 -3.6693539959050474e+00 3.6768985211164438e+00 + 19 2.3419855554035678e+00 -7.3442231652208301e-01 6.0994037191234867e+00 + 18 1.1361459605497989e-01 5.0270725613929717e+00 -8.2174283291267187e+00 + 20 -2.9518304935422548e+00 -4.1534972920682582e+00 3.9962641207541236e+00 + 28 4.8077230678349530e+00 -4.7963868170060717e+00 3.8416539656252633e+00 + 4 -1.5581543977693048e-02 2.7348490345169479e-02 -3.0157314588147177e-01 + 10 -2.6316779350407582e-01 3.9689045331236816e-01 -2.7650652507928292e-01 + 11 -9.3411964246483470e-01 1.1019014779925247e+00 -6.0367081113757215e-01 + 12 3.0199259101956861e+00 -6.8575303259281761e-01 1.5805470950435245e+00 + 14 -1.1276376313960277e+00 4.3647116924972529e-01 -1.1549603587311821e-01 + 3 7.8557998538626717e-05 -9.0782772520745736e-02 2.8647471657112934e-02 + 6 1.6933640937840126e+00 -3.6363991593382541e+00 -2.9943331090047010e+00 + 7 -2.0589895105213518e-01 6.8253707845726186e-01 4.0359957762514922e+00 + 15 3.1919490371467274e-01 -1.7075524156810842e-01 -1.0791969234575227e+00 + 8 -1.5353789959160238e+00 4.1710482036532808e+00 2.6915009267303547e+00 + 9 1.7087994127140180e+00 -5.7243484166606589e+00 1.4839205236071202e+00 + 16 -7.9425558761612869e-01 -3.9123467534596640e-01 2.1007542237885417e+00 + 17 -2.4727234591692806e+00 6.1784821009411228e+00 -7.1232388356230096e+00 + 5 -4.7638630379957447e-01 7.0484642826088451e-01 -1.0673629414733558e-01 + 13 -1.2328524349057049e-01 3.6130355311534329e-02 -2.0249625811993407e-01 + 2 -2.1644835351460373e-01 -3.0494016245517774e+00 -1.4761763741851357e+00 + 1 2.5264739936457783e+00 -3.5349115107621698e-01 5.2968492668371248e-01 + 27 -2.5160754653215793e+00 1.1212553676515755e+01 -4.0078310113253046e+00 + 29 -1.9020778645871468e+00 -6.4557026362164613e+00 1.5514591220109056e-01 + 24 -1.8961506392790932e+00 1.0361933129644497e+01 -5.6412783530701089e+00 + 25 3.6317311911578263e+00 -3.2477861735091622e+00 4.0176691355235707e+00 + 26 -2.2733448884903922e+00 -7.3197472946275193e+00 1.0396360380063099e+00 +... diff --git a/unittest/force-styles/tests/mol-pair-coul_long.yaml b/unittest/force-styles/tests/mol-pair-coul_long.yaml new file mode 100644 index 0000000000..be6bd861cb --- /dev/null +++ b/unittest/force-styles/tests/mol-pair-coul_long.yaml @@ -0,0 +1,90 @@ +--- +lammps_version: 5 May 2020 +date_generated: Sun May 31 08:40:05 202 +epsilon: 7.5e-14 +prerequisites: ! | + atom full + pair coul/long +pre_commands: ! "" +post_commands: ! | + pair_modify mix arithmetic + pair_modify table 0 + kspace_style ewald 1.0e-6 + kspace_modify gewald 0.3 + kspace_modify compute no +input_file: in.fourmol +pair_style: coul/long 8.0 +pair_coeff: ! | + * * +extract: ! | + cut_coul 0 +natoms: 29 +init_vdwl: 0 +init_coul: 225.821815126925 +init_stress: ! |- + -2.2776108359803029e+01 -4.2843506026912706e+01 -3.8745993978825133e+01 4.4975195783156332e+00 -6.5240010404057118e+00 9.6798522142651819e+00 +init_forces: ! |2 + 21 1.9010212439362195e+00 4.3700996168340955e+00 -8.9045493137220522e+00 + 22 1.8130533213326374e+00 -5.6895270240767537e-01 5.9170449970733570e+00 + 23 -4.1219274743195555e+00 -3.3952418069724279e+00 3.4829755880056044e+00 + 19 1.9899066979224707e+00 -7.2113838473963687e-01 5.5206212585528567e+00 + 18 3.7308779443622758e-01 4.7998545915607309e+00 -7.8831652889962971e+00 + 20 -2.9126099658017139e+00 -3.9866891897759738e+00 4.1251121268257824e+00 + 28 4.3293158199317929e+00 -4.2323357617765147e+00 3.5451234960435416e+00 + 4 -8.1190490616882535e-02 1.7944004967831086e-02 -2.4141712718537703e-01 + 10 -2.4288140754187940e-01 3.5327635803855001e-01 -2.3534652843107987e-01 + 11 -9.0103418760779030e-01 1.0275245788701566e+00 -5.6390334046459523e-01 + 12 2.8608401551047322e+00 -4.8238718101387068e-01 1.4290739705362512e+00 + 14 -1.0545124140845330e+00 3.5661731174996225e-01 -9.6049176568659203e-02 + 3 1.3693732160003341e-02 -8.3863277210933299e-02 1.5048615231414333e-02 + 6 1.4992674122482250e+00 -3.8833730702952547e+00 -2.5663666658465547e+00 + 7 -8.3230899453822477e-02 8.9143495077589840e-01 3.8205235940931614e+00 + 15 3.5432267531517453e-01 -2.0015599097430614e-01 -1.0109488851535162e+00 + 8 -1.5686353573600516e+00 4.5352751546559320e+00 2.3684607893574983e+00 + 9 1.6257195181833721e+00 -5.8113204076237244e+00 1.4164805773472970e+00 + 16 -7.3545726458513105e-01 -5.1158044206560505e-01 1.9199776191147453e+00 + 17 -2.4213424342645471e+00 6.1695906069964233e+00 -6.6398846495240091e+00 + 5 -5.4055689842495669e-01 6.6377014933699052e-01 -6.9686203932828511e-02 + 13 -7.3696597970230107e-02 -7.8946224742081905e-03 -1.7781300596854760e-01 + 2 -2.4234340164184157e-01 -2.8893816349187520e+00 -1.3219296345514233e+00 + 1 2.7149275105889603e+00 -3.8743056259332348e-01 3.1144119006993753e-01 + 27 -2.0210548320841690e+00 1.0033083035992563e+01 -3.6787308763862994e+00 + 29 -1.9216850387532598e+00 -5.8096129144977837e+00 1.1529557105947399e-01 + 24 -1.5674610933117779e+00 9.1625727475940923e+00 -5.0183476850336861e+00 + 25 3.0521094271916955e+00 -2.9340319727364204e+00 3.4109673815599115e+00 + 26 -2.0376455505293727e+00 -6.4756531852968138e+00 1.0099916068941008e+00 +run_vdwl: 0 +run_coul: 224.909639556406 +run_stress: ! |- + -2.4177687450956277e+01 -4.3228791078721606e+01 -3.8432663130184878e+01 3.8956865142029145e+00 -7.5417694404634359e+00 8.9949556191402547e+00 +run_forces: ! |2 + 21 2.0416875811779365e+00 4.2101044485144969e+00 -9.0267699177025378e+00 + 22 2.1218587474923298e+00 -3.5562793436448115e-01 6.0768492170012758e+00 + 23 -4.5631530592159937e+00 -3.4639073803318272e+00 3.4347836551997912e+00 + 19 2.4118643341067236e+00 -3.6910048279464569e-01 5.7130691523360300e+00 + 18 -1.0336964431550867e-01 4.3012481816977619e+00 -7.6231494717237132e+00 + 20 -2.8494121604229754e+00 -3.8456743487331444e+00 3.6585476912066213e+00 + 28 4.6284601915512180e+00 -4.3315145423319015e+00 3.6242202977164215e+00 + 4 -7.1953113246056924e-02 1.5675556981555788e-02 -2.4547723635143864e-01 + 10 -2.4457505539486776e-01 3.4620195878556015e-01 -2.4227310794460818e-01 + 11 -8.9962097356447135e-01 1.0300984124552697e+00 -5.4674544632969768e-01 + 12 2.8517300538076422e+00 -4.6397503398552714e-01 1.4379847883945076e+00 + 14 -1.0565639508858879e+00 3.6536129934773104e-01 -8.7292743829377947e-02 + 3 1.2440790885304519e-02 -8.6206074730236351e-02 1.3270332936516607e-02 + 6 1.4614329674374775e+00 -3.8541251085179087e+00 -2.4608111536106447e+00 + 7 -4.3961513312929787e-02 8.7400067762974210e-01 3.7021917668058246e+00 + 15 3.6852732464028037e-01 -2.2242606503809276e-01 -1.0312041024499539e+00 + 8 -1.4843945092088080e+00 4.4911188687763941e+00 2.3473571787371985e+00 + 9 1.6148067652081364e+00 -5.8867824690539940e+00 1.5179656963402448e+00 + 16 -7.3889472669779188e-01 -5.2111408107618262e-01 1.9426908308091160e+00 + 17 -2.4555705132945458e+00 6.3034467113265586e+00 -6.7474058925207725e+00 + 5 -5.2622831359691469e-01 6.6333462463161907e-01 -7.3639026129573543e-02 + 13 -8.2902510553543682e-02 -1.8153939948291717e-02 -1.7588995801666132e-01 + 2 -3.1547425186471290e-01 -2.9225837882796721e+00 -1.3102562699895977e+00 + 1 2.7109657160262515e+00 -3.6201485933878924e-01 3.0781850446095560e-01 + 27 -2.2318807440921171e+00 1.0309673551055681e+01 -3.6137305376391500e+00 + 29 -2.0246405605197868e+00 -5.9843210596078027e+00 -3.2163358770335049e-02 + 24 -1.8208984990830235e+00 9.5312473429069744e+00 -5.2832129304472817e+00 + 25 3.5479661742036712e+00 -2.8963045491118997e+00 3.8431111312116171e+00 + 26 -2.2582465472670314e+00 -6.8576799168649503e+00 8.8016091029922594e-01 +... diff --git a/unittest/force-styles/tests/mol-pair-coul_table.yaml b/unittest/force-styles/tests/mol-pair-coul_table.yaml new file mode 100644 index 0000000000..b626cda099 --- /dev/null +++ b/unittest/force-styles/tests/mol-pair-coul_table.yaml @@ -0,0 +1,90 @@ +--- +lammps_version: 5 May 2020 +date_generated: Sun May 31 08:40:30 202 +epsilon: 7.5e-14 +prerequisites: ! | + atom full + pair coul/long +pre_commands: ! "" +post_commands: ! | + pair_modify mix arithmetic + pair_modify table 16 + kspace_style ewald 1.0e-6 + kspace_modify gewald 0.3 + kspace_modify compute no +input_file: in.fourmol +pair_style: coul/long 8.0 +pair_coeff: ! | + * * +extract: ! | + cut_coul 0 +natoms: 29 +init_vdwl: 0 +init_coul: 225.821851347828 +init_stress: ! |- + -2.2776088097081114e+01 -4.2843500270844103e+01 -3.8745980554200742e+01 4.4975228729089247e+00 -6.5239915452582231e+00 9.6798563049241917e+00 +init_forces: ! |2 + 21 1.9010208720148369e+00 4.3701001816603382e+00 -8.9045487434726223e+00 + 22 1.8130506201696550e+00 -5.6895435858608390e-01 5.9170433612084032e+00 + 23 -4.1219242817075692e+00 -3.3952406319854247e+00 3.4829764727518779e+00 + 19 1.9899046957759854e+00 -7.2113980321840221e-01 5.5206211267818270e+00 + 18 3.7308834534363217e-01 4.7998545466875546e+00 -7.8831661553139405e+00 + 20 -2.9126081441908114e+00 -3.9866879938580992e+00 4.1251132156507575e+00 + 28 4.3293131083893304e+00 -4.2323366966791456e+00 3.5451222799829045e+00 + 4 -8.1190494033009791e-02 1.7944467657248005e-02 -2.4141693695142083e-01 + 10 -2.4288129070368833e-01 3.5327679464069028e-01 -2.3534713659599768e-01 + 11 -9.0103430200133261e-01 1.0275252801662527e+00 -5.6390323641981721e-01 + 12 2.8608403238617846e+00 -4.8238712309514020e-01 1.4290730669400116e+00 + 14 -1.0545125584953361e+00 3.5661719121973939e-01 -9.6049034532625810e-02 + 3 1.3693840824551225e-02 -8.3863392535088482e-02 1.5048490706573110e-02 + 6 1.4992669563869350e+00 -3.8833721271985602e+00 -2.5663684615355282e+00 + 7 -8.3231697067272167e-02 8.9143490453180396e-01 3.8205215324665343e+00 + 15 3.5432262438982914e-01 -2.0015628280493952e-01 -1.0109482898775997e+00 + 8 -1.5686360869335065e+00 4.5352748899395552e+00 2.3684628309020885e+00 + 9 1.6257213167676774e+00 -5.8113209985268144e+00 1.4164824761717223e+00 + 16 -7.3545606966975152e-01 -5.1158163935630285e-01 1.9199779436107780e+00 + 17 -2.4213426669912250e+00 6.1695908672622437e+00 -6.6398847119600406e+00 + 5 -5.4055673061630127e-01 6.6377109682458368e-01 -6.9685968804334364e-02 + 13 -7.3696518128351790e-02 -7.8947554004262527e-03 -1.7781287565396042e-01 + 2 -2.4234390177552789e-01 -2.8893823674956982e+00 -1.3219282964011827e+00 + 1 2.7149260066187284e+00 -3.8743098495482436e-01 3.1143939845389046e-01 + 27 -2.0210549474475217e+00 1.0033083201709809e+01 -3.6787310703084639e+00 + 29 -1.9216824153792407e+00 -5.8096124052291662e+00 1.1529707688447896e-01 + 24 -1.5674607969271872e+00 9.1625731396148904e+00 -5.0183481317133820e+00 + 25 3.0521074515380207e+00 -2.9340332700349823e+00 3.4109665361674937e+00 + 26 -2.0376432600133323e+00 -6.4756517309556108e+00 1.0099932408615777e+00 +run_vdwl: 0 +run_coul: 224.909674746873 +run_stress: ! |- + -2.4177666881877958e+01 -4.3228790522018691e+01 -3.8432649533450345e+01 3.8956934951377669e+00 -7.5417612031631780e+00 8.9949616983409637e+00 +run_forces: ! |2 + 21 2.0416870806048508e+00 4.2101051450620091e+00 -9.0267690736572188e+00 + 22 2.1218560882030011e+00 -3.5562955290409215e-01 6.0768475618763729e+00 + 23 -4.5631498423843766e+00 -3.4639062038634814e+00 3.4347844323344709e+00 + 19 2.4118621303140504e+00 -3.6910245494651645e-01 5.7130695717420359e+00 + 18 -1.0336923121386729e-01 4.3012479468724809e+00 -7.6231504797701417e+00 + 20 -2.8494102074172507e+00 -3.8456729568700498e+00 3.6585485709006438e+00 + 28 4.6284575323495201e+00 -4.3315154570931655e+00 3.6242190376726811e+00 + 4 -7.1953021353264410e-02 1.5676072135005360e-02 -2.4547708618355668e-01 + 10 -2.4457491143848711e-01 3.4620236209648592e-01 -2.4227373815613129e-01 + 11 -8.9962120592844896e-01 1.0300990833439330e+00 -5.4674543794192032e-01 + 12 2.8517302792791486e+00 -4.6397509315187579e-01 1.4379838788375441e+00 + 14 -1.0565639125872499e+00 3.6536095120802453e-01 -8.7292669604895873e-02 + 3 1.2440897030891053e-02 -8.6206179986100653e-02 1.3270243133354643e-02 + 6 1.4614324435656001e+00 -3.8541245530962462e+00 -2.4608127878325363e+00 + 7 -4.3961934648836319e-02 8.7400151328539466e-01 3.7021894600221033e+00 + 15 3.6852712818840638e-01 -2.2242623312378468e-01 -1.0312037418978262e+00 + 8 -1.4843945950999273e+00 4.4911182344511849e+00 2.3473597771083714e+00 + 9 1.6148085031154136e+00 -5.8867839001899087e+00 1.5179678832984742e+00 + 16 -7.3889420663954775e-01 -5.2111442165355937e-01 1.9426909115914799e+00 + 17 -2.4555704326971588e+00 6.3034480649051101e+00 -6.7474067421461186e+00 + 5 -5.2622813207471753e-01 6.6333560822006121e-01 -7.3638828419772484e-02 + 13 -8.2902416598215109e-02 -1.8154039205488810e-02 -1.7588986523465394e-01 + 2 -3.1547480426329355e-01 -2.9225847662330460e+00 -1.3102551200066217e+00 + 1 2.7109644180849042e+00 -3.6201563109056334e-01 3.0781678571659954e-01 + 27 -2.2318809914189890e+00 1.0309673624043880e+01 -3.6137307294402792e+00 + 29 -2.0246384634318173e+00 -5.9843207630072062e+00 -3.2161635148851002e-02 + 24 -1.8208981599929361e+00 9.5312477010907344e+00 -5.2832131741706485e+00 + 25 3.5479638714471280e+00 -2.8963059471228672e+00 3.8431101665258320e+00 + 26 -2.2582439029945234e+00 -6.8576781531763542e+00 8.8016282885121500e-01 +... diff --git a/unittest/force-styles/tests/mol-pair-coul_wolf.yaml b/unittest/force-styles/tests/mol-pair-coul_wolf.yaml new file mode 100644 index 0000000000..4da58e6ea6 --- /dev/null +++ b/unittest/force-styles/tests/mol-pair-coul_wolf.yaml @@ -0,0 +1,85 @@ +--- +lammps_version: 5 May 2020 +date_generated: Sun May 31 09:23:33 202 +epsilon: 1e-13 +prerequisites: ! | + atom full + pair coul/wolf +pre_commands: ! "" +post_commands: ! | + pair_modify mix arithmetic +input_file: in.fourmol +pair_style: coul/wolf 0.25 8.0 +pair_coeff: ! | + * * +extract: ! "" +natoms: 29 +init_vdwl: 0 +init_coul: -115.714526063965 +init_stress: ! |- + -2.3416595596547022e+01 -4.4252787696446617e+01 -4.0981314239288494e+01 5.0914497780301016e+00 -6.2469109919454260e+00 1.0436684921508713e+01 +init_forces: ! |2 + 21 1.9112435015929843e+00 4.8417348779279648e+00 -9.3759522910471844e+00 + 22 1.7853319018737948e+00 -7.3560052485583416e-01 6.1914724533310954e+00 + 23 -4.1653937176448439e+00 -3.6136153156098403e+00 3.7414627253352979e+00 + 19 1.9223425539351890e+00 -1.0874851543897885e+00 5.9213880762768039e+00 + 18 5.6629318148661112e-01 5.5114612040011668e+00 -8.5038363934309587e+00 + 20 -2.9948854058759431e+00 -4.2795408610374466e+00 4.4740102272852482e+00 + 28 4.4993726667977505e+00 -4.6997287550738651e+00 3.7669799595142255e+00 + 4 -2.5219508114027962e-02 3.0310005669422588e-02 -2.9769471116771584e-01 + 10 -2.6059713457083850e-01 4.0374185429067017e-01 -2.6882099207553800e-01 + 11 -9.3452448349417994e-01 1.0981237521968457e+00 -6.2048553564897668e-01 + 12 3.0289826129999251e+00 -7.0584580029241906e-01 1.5673630633711033e+00 + 14 -1.1259273048329435e+00 4.2835889373256159e-01 -1.2316891451735634e-01 + 3 1.1434624090020194e-03 -8.8562782685420685e-02 3.0402679184736804e-02 + 6 1.7378140542159675e+00 -3.6599205595923792e+00 -3.0956269427019958e+00 + 7 -2.4818968181975862e-01 6.9671533016822651e-01 4.1506393779208679e+00 + 15 3.0417009463373074e-01 -1.4761756270165860e-01 -1.0573169450028361e+00 + 8 -1.6279293066001943e+00 4.2103874675005155e+00 2.7079618498011793e+00 + 9 1.7272355952635525e+00 -5.6447358806408108e+00 1.3872723339190312e+00 + 16 -7.8395162694868326e-01 -3.8508426817838448e-01 2.0787806339840498e+00 + 17 -2.4462793635450022e+00 6.0431697040872390e+00 -7.0212700907570342e+00 + 5 -4.8954268445042148e-01 7.0567113652284441e-01 -1.0180384209399529e-01 + 13 -1.1409078924532294e-01 4.6160430769510798e-02 -2.0281260582592886e-01 + 2 -1.4002378760474032e-01 -3.0237031006665815e+00 -1.4873582787723174e+00 + 1 2.5252309084172211e+00 -3.7481986034257825e-01 5.3263335788266863e-01 + 27 -2.3002585022461259e+00 1.0948934475155648e+01 -4.0945237842367632e+00 + 29 -1.7918917681043876e+00 -6.2865484492348012e+00 3.1996589863779817e-01 + 24 -1.6528925801185004e+00 1.0024300984753523e+01 -5.3938595359487440e+00 + 25 3.1365451436229903e+00 -3.3071655281598691e+00 3.5918668037720147e+00 + 26 -2.0441080320328044e+00 -6.9490957133144571e+00 1.1823314230112207e+00 +run_vdwl: 0 +run_coul: -116.71802082193 +run_stress: ! |- + -2.4835363775665854e+01 -4.4541474310543748e+01 -4.0539113771971820e+01 4.4719161213604117e+00 -7.2757660582635388e+00 9.6680948137112992e+00 +run_forces: ! |2 + 21 2.0495665906126987e+00 4.6441160885790538e+00 -9.4697190095723265e+00 + 22 2.1031441705947640e+00 -5.0227727391775001e-01 6.3379615662525399e+00 + 23 -4.6112387473570271e+00 -3.6693454202882467e+00 3.6768950684426365e+00 + 19 2.3419751693240562e+00 -7.3442896062841045e-01 6.0993929162842093e+00 + 18 1.1361430692220097e-01 5.0270678285625703e+00 -8.2174116527091314e+00 + 20 -2.9518202542241632e+00 -4.1534867741629560e+00 3.9962590196433561e+00 + 28 4.8077085609858141e+00 -4.7963819555676261e+00 3.8416447791070776e+00 + 4 -1.5581725903996060e-02 2.7348972550788296e-02 -3.0157299144931854e-01 + 10 -2.6316758590971912e-01 3.9688997260182618e-01 -2.7650670411410727e-01 + 11 -9.3411998640142624e-01 1.1019023500184586e+00 -6.0367081301819114e-01 + 12 3.0199261242397877e+00 -6.8575414927573008e-01 1.5805474097616101e+00 + 14 -1.1276383894807320e+00 4.3647122449185954e-01 -1.1549649379142429e-01 + 3 7.8662307249288688e-05 -9.0782707866260720e-02 2.8647427052925105e-02 + 6 1.6933615277685805e+00 -3.6363966212223238e+00 -2.9943312397967108e+00 + 7 -2.0589965854398640e-01 6.8253754850272963e-01 4.0359888564617492e+00 + 15 3.1919482477018180e-01 -1.7075468040744196e-01 -1.0791965480316745e+00 + 8 -1.5353784477358678e+00 4.1710449220763124e+00 2.6914984183951272e+00 + 9 1.7088024044852790e+00 -5.7243484246895990e+00 1.4839287495158691e+00 + 16 -7.9425478786572790e-01 -3.9123456725839634e-01 2.1007508866438482e+00 + 17 -2.4727245471287915e+00 6.1784837273567002e+00 -7.1232353533540893e+00 + 5 -4.7638641996990144e-01 7.0484709221202535e-01 -1.0673581876119338e-01 + 13 -1.2328424351207645e-01 3.6130220893863113e-02 -2.0249629480781231e-01 + 2 -2.1644503540213622e-01 -3.0493980950234292e+00 -1.4761795027065561e+00 + 1 2.5264709462229580e+00 -3.5349624989409451e-01 5.2968707966332063e-01 + 27 -2.5160721548806420e+00 1.1212536958850635e+01 -4.0078254654596908e+00 + 29 -1.9020668987159577e+00 -6.4556907392026206e+00 1.5514945778221004e-01 + 24 -1.8961469671260887e+00 1.0361917724880996e+01 -5.6412693313741427e+00 + 25 3.6317176164293778e+00 -3.2477856843784463e+00 4.0176574036198609e+00 + 26 -2.2733350545047011e+00 -7.3197323277944895e+00 1.0396381803200354e+00 +... diff --git a/unittest/force-styles/tests/mol-pair-tip4p_long.yaml b/unittest/force-styles/tests/mol-pair-tip4p_long.yaml new file mode 100644 index 0000000000..4ea6ba8f2b --- /dev/null +++ b/unittest/force-styles/tests/mol-pair-tip4p_long.yaml @@ -0,0 +1,97 @@ +--- +lammps_version: 5 May 2020 +date_generated: Sun May 31 08:37:18 202 +epsilon: 1e-13 +prerequisites: ! | + atom full + pair tip4p/long +pre_commands: ! | + variable newton_pair delete + variable newton_pair index on +post_commands: ! | + pair_modify mix arithmetic + pair_modify table 0 + kspace_style pppm/tip4p 1.0e-6 + kspace_modify gewald 0.3 + kspace_modify compute no +input_file: in.fourmol +pair_style: tip4p/long 5 2 5 1 0.15 10.0 +pair_coeff: ! | + * * +extract: ! | + cut_coul 0 + qdist 0 + typeO 0 + typeH 0 + typeA 0 + typeB 0 +natoms: 29 +init_vdwl: 0 +init_coul: 220.904555359383 +init_stress: ! |- + -3.1383522071804158e+01 -4.1960152113677644e+01 -3.8477634382983439e+01 1.2128496669147679e-01 -1.1198183080297536e+01 6.5268065842458656e+00 +init_forces: ! |2 + 8 -1.4944738413316052e+00 4.5568557152238283e+00 2.3556173395822269e+00 + 10 -2.6110782215753048e-01 3.6476179750311333e-01 -2.2728997157574121e-01 + 11 -9.3766462457826905e-01 1.0563563299185068e+00 -5.5775022539970631e-01 + 12 2.8818522397941928e+00 -5.4162419106234894e-01 1.4389000151728266e+00 + 13 -7.5720425159299595e-02 3.8772041103398963e-02 -1.8346431648817585e-01 + 14 -1.0557020156519512e+00 3.6717714938726143e-01 -1.0728817695848940e-01 + 21 1.5279890933802478e+00 3.2050983299936133e+00 -6.7676269505726276e+00 + 22 4.4657588078956723e+00 1.0585032152255676e+00 5.8268290139589860e+00 + 23 -6.2938601634201303e+00 -3.9616631352879410e+00 1.3192732707154482e+00 + 2 -1.9557407939667784e-01 -2.8434279090485344e+00 -1.2037666274486341e+00 + 3 1.3516729385656326e-02 -8.3981675119811638e-02 1.3800938031093543e-02 + 4 -7.9314978889013857e-02 1.6212643266693107e-02 -2.3663785465653561e-01 + 6 1.4667908736646822e+00 -3.8991837337279565e+00 -2.5411858592494596e+00 + 7 -6.7512752271559159e-02 8.9321193431929236e-01 3.8067644595952399e+00 + 19 1.9911596893384120e+00 -7.2195675725850206e-01 5.5334689749229105e+00 + 15 3.5162907632314466e-01 -1.9165325094615621e-01 -1.0148660141104417e+00 + 18 3.7211451024737952e-01 4.7949556440316261e+00 -7.9026298092983307e+00 + 20 -2.9127135301570397e+00 -4.0021946638596519e+00 4.1375019377447915e+00 + 9 1.5618105874324246e+00 -5.8578891996706437e+00 1.3701350515471384e+00 + 27 -1.5366446134631597e+00 7.3612903591829397e+00 -2.7208483294328234e+00 + 28 6.4035032875423159e+00 -2.1779017025677483e+00 4.1727109672631357e+00 + 29 -4.5201953782892055e+00 -5.1735155675050022e+00 -1.4886429234413563e+00 + 16 -9.0625899241785468e-01 -4.0978261630457780e-01 2.0869169313568565e+00 + 17 -2.2809774497744830e+00 6.2063926325737908e+00 -6.6646229271776178e+00 + 1 2.6118798121573339e+00 -5.1644240368157168e-01 1.8001437196967410e-01 + 5 -5.4637120859630939e-01 6.5600989679059629e-01 -6.8980117595427104e-02 + 25 4.9746167445264264e+00 -5.2361422570157790e-01 3.9262159421100877e+00 + 24 -1.0816004906486070e+00 6.8108467987003323e+00 -3.6672013590293373e+00 + 26 -4.3769290854851999e+00 -6.4816134554785325e+00 -8.1534775153570904e-01 +run_vdwl: 0 +run_coul: 220.048510859325 +run_stress: ! |- + -3.2535424832930019e+01 -4.2286524075903131e+01 -3.8162313208279478e+01 -4.1743354710271896e-01 -1.2139232458029813e+01 5.8729467776122277e+00 +run_forces: ! |2 + 8 -1.4124231673653769e+00 4.5103522011087218e+00 2.3342920102440403e+00 + 10 -2.6235523448699766e-01 3.5757233063187277e-01 -2.3417827221851351e-01 + 11 -9.3594524483215680e-01 1.0583932974703241e+00 -5.4054985783631648e-01 + 12 2.8734736478986935e+00 -5.2369178235061564e-01 1.4455704041055824e+00 + 13 -8.4886264911342699e-02 2.7649029763421085e-02 -1.8007451630217339e-01 + 14 -1.0584924718013251e+00 3.7660596014862868e-01 -9.7984064821398389e-02 + 21 1.6073193457487478e+00 3.0641132400813054e+00 -6.7626431241090277e+00 + 22 4.7465924706127307e+00 1.2150404360141627e+00 5.8893302084534209e+00 + 23 -6.6490042695559275e+00 -3.9871914593958206e+00 1.2434831896174121e+00 + 2 -2.6939190738423663e-01 -2.8744087695580736e+00 -1.1967949910131610e+00 + 3 1.2241135645135771e-02 -8.6362308224595855e-02 1.1995426233952385e-02 + 4 -7.0078081577080231e-02 1.4086570549491383e-02 -2.4078706748322398e-01 + 6 1.4298787244106805e+00 -3.8679855040858215e+00 -2.4359356032175739e+00 + 7 -2.8086280811704004e-02 8.7464586204498906e-01 3.6888214179346623e+00 + 19 2.4130269465315481e+00 -3.6969316688457571e-01 5.7255888895370948e+00 + 15 3.6566431724606685e-01 -2.1408413234424195e-01 -1.0347874829171970e+00 + 18 -1.0367666932119959e-01 4.2968689902744623e+00 -7.6416292443809883e+00 + 20 -2.8499218759756748e+00 -3.8615438627050023e+00 3.6703556042733458e+00 + 9 1.5527910417285362e+00 -5.9309328825446554e+00 1.4750790176848587e+00 + 27 -1.6939299606678804e+00 7.5603905691193454e+00 -2.6741555445541247e+00 + 28 6.6722824605425552e+00 -2.2264192462822541e+00 4.2717918034742217e+00 + 29 -4.6475424291369931e+00 -5.3273838372420599e+00 -1.6341408291562105e+00 + 16 -9.0367323048165127e-01 -4.2277164147395230e-01 2.1071808187769565e+00 + 17 -2.3201090242227158e+00 6.3375931983791283e+00 -6.7748042498550483e+00 + 1 2.6131680688578154e+00 -4.8342036562208102e-01 1.7840269686868443e-01 + 5 -5.3142632409359181e-01 6.5625319261530102e-01 -7.2314716767237025e-02 + 25 5.4119777555846147e+00 -3.6930902052235925e-01 4.3221517005393322e+00 + 24 -1.2659428719544588e+00 6.9952347078745021e+00 -3.8287643151949902e+00 + 26 -4.6115306062268111e+00 -6.7996016068395502e+00 -1.0144993079163778e+00 +... diff --git a/unittest/force-styles/tests/mol-pair-tip4p_table.yaml b/unittest/force-styles/tests/mol-pair-tip4p_table.yaml new file mode 100644 index 0000000000..ef7e77cd18 --- /dev/null +++ b/unittest/force-styles/tests/mol-pair-tip4p_table.yaml @@ -0,0 +1,97 @@ +--- +lammps_version: 5 May 2020 +date_generated: Sun May 31 08:37:58 202 +epsilon: 1e-13 +prerequisites: ! | + atom full + pair tip4p/long +pre_commands: ! | + variable newton_pair delete + variable newton_pair index on +post_commands: ! | + pair_modify mix arithmetic + pair_modify table 16 + kspace_style pppm/tip4p 1.0e-6 + kspace_modify gewald 0.3 + kspace_modify compute no +input_file: in.fourmol +pair_style: tip4p/long 5 2 5 1 0.15 10.0 +pair_coeff: ! | + * * +extract: ! | + cut_coul 0 + qdist 0 + typeO 0 + typeH 0 + typeA 0 + typeB 0 +natoms: 29 +init_vdwl: 0 +init_coul: 220.904588455609 +init_stress: ! |- + -3.1383502859909637e+01 -4.1960147680811339e+01 -3.8477621894425063e+01 1.2128693576568650e-01 -1.1198174484192357e+01 6.5268101804125758e+00 +init_forces: ! |2 + 8 -1.4944745220644795e+00 4.5568554935656760e+00 2.3556193252835120e+00 + 10 -2.6110770648963572e-01 3.6476218699487634e-01 -2.2729058550858475e-01 + 11 -9.3766468714515061e-01 1.0563570081719669e+00 -5.5775016157678947e-01 + 12 2.8818523254148416e+00 -5.4162403515017832e-01 1.4388991913191826e+00 + 13 -7.5720341868659613e-02 3.8771870463785031e-02 -1.8346420143728470e-01 + 14 -1.0557021360462451e+00 3.6717699327037651e-01 -1.0728805745474071e-01 + 21 1.5279888786792322e+00 3.2050984015883812e+00 -6.7676266860945882e+00 + 22 4.4657560788388375e+00 1.0585017750862749e+00 5.8268274399136137e+00 + 23 -6.2938570049582916e+00 -3.9616619683096346e+00 1.3192742125017083e+00 + 2 -1.9557447317357343e-01 -2.8434285081522317e+00 -1.2037651950271924e+00 + 3 1.3516844150295323e-02 -8.3981785038778553e-02 1.3800818845692831e-02 + 4 -7.9314985076196248e-02 1.6213100389693782e-02 -2.3663766119408827e-01 + 6 1.4667903191215950e+00 -3.8991829622876093e+00 -2.5411875245190760e+00 + 7 -6.7513514974672978e-02 8.9321191577998205e-01 3.8067623271034696e+00 + 19 1.9911576767872563e+00 -7.2195818815492241e-01 5.5334687249487846e+00 + 15 3.5162903411425839e-01 -1.9165356159914390e-01 -1.0148654643051216e+00 + 18 3.7211511069553910e-01 4.7949556293408628e+00 -7.9026308008731894e+00 + 20 -2.9127117202365591e+00 -4.0021932942639236e+00 4.1375029574097324e+00 + 9 1.5618123600658955e+00 -5.8578897456975190e+00 1.3701369934457412e+00 + 27 -1.5366445967237492e+00 7.3612905716173955e+00 -2.7208485231056985e+00 + 28 6.4035005649493479e+00 -2.1779026033513014e+00 4.1727097093108574e+00 + 29 -4.5201927345996555e+00 -5.1735150000565087e+00 -1.4886414114327997e+00 + 16 -9.0625805460302078e-01 -4.0978370328345709e-01 2.0869175997671325e+00 + 17 -2.2809776493900387e+00 6.2063930073255085e+00 -6.6646230430238358e+00 + 1 2.6118783627068871e+00 -5.1644283795893764e-01 1.8001269168409229e-01 + 5 -5.4637104265427694e-01 6.5601084479287308e-01 -6.8979874489125209e-02 + 25 4.9746148340477232e+00 -5.2361546171101681e-01 3.9262151074199716e+00 + 24 -1.0816004631366958e+00 6.8108468983813912e+00 -3.6672016067889390e+00 + 26 -4.3769267564308079e+00 -6.4816120417538805e+00 -8.1534630212244097e-01 +run_vdwl: 0 +run_coul: 220.048541377423 +run_stress: ! |- + -3.2535405916224512e+01 -4.2286526215363089e+01 -3.8162304092021678e+01 -4.1742748647560030e-01 -1.2139227317063249e+01 5.8729501738513443e+00 +run_forces: ! |2 + 8 -1.4124236133803434e+00 4.5103519470052440e+00 2.3342939104384985e+00 + 10 -2.6235506334999131e-01 3.5757268720932400e-01 -2.3417893643720158e-01 + 11 -9.3594544743035835e-01 1.0583939420604174e+00 -5.4054986589332599e-01 + 12 2.8734741786398170e+00 -5.2369188362701680e-01 1.4455694473537846e+00 + 13 -8.4886198171748181e-02 2.7648979597421929e-02 -1.8007437885365010e-01 + 14 -1.0584925211398808e+00 3.7660569088986723e-01 -9.7983950072822318e-02 + 21 1.6073189487148916e+00 3.0641134602207658e+00 -6.7626425202537233e+00 + 22 4.7465898385759111e+00 1.2150390778261659e+00 5.8893287037989293e+00 + 23 -6.6490012091986657e+00 -3.9871903064823808e+00 1.2434840445445134e+00 + 2 -2.6939257921550613e-01 -2.8744098401696889e+00 -1.1967928088793305e+00 + 3 1.2241259773574325e-02 -8.6362408992429140e-02 1.1995342559376516e-02 + 4 -7.0078077055623619e-02 1.4087069024816368e-02 -2.4078691820694409e-01 + 6 1.4298780394211723e+00 -3.8679850343094273e+00 -2.4359369048563075e+00 + 7 -2.8086639919708251e-02 8.7464641544273769e-01 3.6888195452226435e+00 + 19 2.4130248299281480e+00 -3.6969491557297141e-01 5.7255889563403839e+00 + 15 3.6566403882131659e-01 -2.1408431113338988e-01 -1.0347870333586919e+00 + 18 -1.0367602029395590e-01 4.2968689122358867e+00 -7.6416306203848512e+00 + 20 -2.8499198414634797e+00 -3.8615423159636864e+00 3.6703562849190474e+00 + 9 1.5527926392812765e+00 -5.9309339716964642e+00 1.4750811061607958e+00 + 27 -1.6939302030776722e+00 7.5603906120245083e+00 -2.6741556990278545e+00 + 28 6.6722795781933559e+00 -2.2264201542857061e+00 4.2717904189750353e+00 + 29 -4.6475400156920399e+00 -5.3273833485575768e+00 -1.6341391006631409e+00 + 16 -9.0367294925276953e-01 -4.2277206587351052e-01 2.1071811794978932e+00 + 17 -2.3201086740429728e+00 6.3375946426957102e+00 -6.7748049161424788e+00 + 1 2.6131675620626957e+00 -4.8342108816212009e-01 1.7840139015318485e-01 + 5 -5.3142614187760306e-01 6.5625399492829017e-01 -7.2314492758889487e-02 + 25 5.4119756491924846e+00 -3.6931027143530271e-01 4.3221506404676067e+00 + 24 -1.2659430276242256e+00 6.9952346907092071e+00 -3.8287648620264005e+00 + 26 -4.6115283404180980e+00 -6.7996002056086891e+00 -1.0144979626160757e+00 +...