Loading unittest/force-styles/tests/mol-pair-mie_cut.yaml +70 −70 Original line number Diff line number Diff line --- lammps_version: 30 Jun 2020 date_generated: Sun Jul 12 19:14:18 202 lammps_version: 21 Jul 2020 date_generated: Fri Jul 31 12:10:52 202 epsilon: 5e-14 prerequisites: ! | atom full Loading @@ -11,84 +11,84 @@ post_commands: ! | input_file: in.fourmol pair_style: mie/cut 8.0 pair_coeff: ! | 1 1 0.02 2.5 12 6 2 2 0.005 1.0 12 6 2 4 0.005 0.5 12 6 3 3 0.02 3.2 12 6 4 4 0.015 3.1 12 6 5 5 0.015 3.1 12 6 1 1 0.02 2.5 11.5 5.5 2 2 0.005 1.0 12.1 6.1 2 4 0.005 0.5 9.9 4.5 3 3 0.02 3.2 12.0 6.0 4 4 0.015 3.1 12.0 6.0 5 5 0.015 3.1 10.0 4.0 extract: ! | epsilon 2 sigma 2 gamR 2 gamA 2 natoms: 29 init_vdwl: 749.23722617441 init_vdwl: 572.65241169595 init_coul: 0 init_stress: ! |2- 2.1793857186503233e+03 2.1988957679770601e+03 4.6653994738862330e+03 -7.5956544622684294e+02 2.4751393539192360e+01 6.6652061873806701e+02 1.5112451012221711e+03 1.6108090633309916e+03 3.6313538023188962e+03 -6.4519502381294672e+02 -7.6958115438443343e+01 5.2466156989449894e+02 init_forces: ! 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|2- 6.2607996919539414e+02 6.7186287711451007e+02 4.8484814811319825e+02 -3.1994912366099993e+02 -2.8454570233694202e+01 1.2292177984785774e+02 5.2376360693642835e+02 5.7808495843346577e+02 4.5321969785624492e+02 -2.2533910749543824e+02 2.5446238074471928e+01 9.3000624407488445e+01 run_forces: ! |2 1 1.2964030360656510e+01 8.0892418867139781e+01 6.0323172149265375e+01 2 1.8550226580094343e+01 1.4016238769424406e+01 -2.2757523570742769e+01 3 -2.4823737467155107e+02 1.0508780361006465e+02 8.6172398279574821e+01 4 -8.6006926615992221e+00 3.1744204309217805e+00 -6.2092173142411182e+00 5 -1.7308376123424425e+00 -2.5575751812921999e+00 1.0273464092969368e+01 6 1.1683402508628048e+02 -9.8726787907693534e+01 -1.4208741286778547e+02 7 3.8041576193059332e+00 -1.0704953187717335e+01 -4.2399881156863238e+01 8 -1.9935816824605183e+01 1.9886802905972718e+01 5.5348113977772961e+01 9 1.1205804476066335e+01 1.3198927883119472e+01 4.9879830769414433e+01 10 6.4812481374149925e+01 -7.6374989222973383e+01 -7.5660087866976198e+01 11 -6.2988690058862247e+00 -8.0952570407173248e+00 -1.6391410857465811e+01 12 1.4369425068541616e+01 1.2193286964902716e+01 -8.2527851881139291e+00 13 7.3377072957109331e+00 -2.7955027646062254e+00 -1.0299065890019726e-01 14 -2.7952431407275968e+00 4.3888485898644758e-01 -7.1101001480669570e+00 15 -3.9779897755537197e-01 8.1106017384425098e+00 3.0711122406901890e+00 16 5.2787469706921414e+01 -6.7733540563012909e+01 1.5088305700997223e+01 17 -1.4633172233841803e+01 1.0014125744838747e+01 4.0800214574133925e+01 18 -1.8062200355604661e-02 -3.1579332593788222e-02 2.9610653727964883e-02 19 2.5526683623032693e-04 -2.4264459877787570e-04 1.6746263982979498e-03 20 -8.8300470444450951e-04 -9.1308555583455059e-04 3.5978615104468762e-04 21 -9.9360349613693106e+00 -1.2017930751810615e+01 3.8871035002640411e+01 22 -1.8317759630270601e+01 -4.4399932580014960e+00 -2.9440613848490948e+01 23 2.8242488499993318e+01 1.6470731119742439e+01 -9.4179957751083716e+00 24 1.2413321115135656e+01 -3.6423447910437126e+01 2.3794736840993508e+01 25 -3.0031404252373655e+01 5.3796471699550121e+00 -2.5778429463380107e+01 26 1.7604735840312014e+01 3.1032209060135433e+01 1.9586527866121384e+00 27 3.4725372932416243e+00 -3.8995305110569163e+01 1.1703189641257278e+01 28 -2.5472491016132231e+01 1.1754689301175528e+01 -1.7174778481945946e+01 29 2.2007774610068502e+01 2.7247229536758095e+01 5.4673560754821722e+00 1 1.5269882261159061e+01 8.5457734305401502e+01 6.0203135045526906e+01 2 1.7309256021708190e+01 1.3327906939297119e+01 -2.0973172027242693e+01 3 -1.1348668391073240e+02 -1.6907934425683319e+01 8.8304974127351166e+00 4 -7.2611685656686955e+00 2.5440247467996895e+00 -5.2310253850736599e+00 5 -1.6331788851006233e+00 -2.4563580828052327e+00 9.1291658252154164e+00 6 -3.6304751097556647e+01 3.5989039476331882e+01 -6.1606249993575794e+01 7 4.4576729445436856e+00 -1.3824126675019009e+01 -5.7320638969633400e+01 8 -1.2611247591832864e+01 1.9534487230325507e+01 7.5227958247422706e+01 9 9.2896774614026967e+00 1.0731713246245308e+01 4.1288720638654937e+01 10 9.4327776819515861e+01 -1.0894475298691272e+02 -5.8475394508772112e+01 11 -4.5695652120382260e+00 -6.5415420663552508e+00 -1.2704215257635372e+01 12 1.0795905949967926e+01 7.6703950291745073e+00 -5.7682240949128900e+00 13 6.4628140331599777e+00 -2.4523641841992529e+00 -9.5484896445262660e-02 14 -2.4700568763322290e+00 3.9611003778965026e-01 -6.3058734689697280e+00 15 -3.3806295897988964e-01 7.1471351946850925e+00 2.6960805597741961e+00 16 4.0160220118648304e+01 -4.5015800901539421e+01 -2.2343490283291196e+01 17 -1.9362591683165103e+01 1.3367106544264416e+01 5.3433992362426636e+01 18 -1.8269471792509578e-02 -3.2492174873532322e-02 3.0338390664931467e-02 19 3.2503350050501191e-04 -2.8639278101074735e-04 1.8513053603820379e-03 20 -9.6205495509295920e-04 -1.0114694627461503e-03 4.4443061856092806e-04 21 -1.2403203032317574e+01 -1.3904861539263642e+01 4.2624743908416868e+01 22 -2.0606176232885055e+01 -5.1765533341392338e+00 -3.2178356967253826e+01 23 3.2995214962355504e+01 1.9097540785043826e+01 -1.0431241015469915e+01 24 1.2353976144502097e+01 -4.1826884116759601e+01 2.5796189871409752e+01 25 -3.3536020084019192e+01 5.3434177835053038e+00 -2.8542923861815211e+01 26 2.1168768190727246e+01 3.6468979949788483e+01 2.7194251563161034e+00 27 6.7596879628888722e+00 -4.2934067896212120e+01 1.4454254639022803e+01 28 -3.0946671037079934e+01 1.3715958306415276e+01 -2.0695277777595567e+01 29 2.4197430790376114e+01 2.9227486670938596e+01 6.2347707141212778e+00 ... 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unittest/force-styles/tests/mol-pair-mie_cut.yaml +70 −70 Original line number Diff line number Diff line --- lammps_version: 30 Jun 2020 date_generated: Sun Jul 12 19:14:18 202 lammps_version: 21 Jul 2020 date_generated: Fri Jul 31 12:10:52 202 epsilon: 5e-14 prerequisites: ! | atom full Loading @@ -11,84 +11,84 @@ post_commands: ! | input_file: in.fourmol pair_style: mie/cut 8.0 pair_coeff: ! | 1 1 0.02 2.5 12 6 2 2 0.005 1.0 12 6 2 4 0.005 0.5 12 6 3 3 0.02 3.2 12 6 4 4 0.015 3.1 12 6 5 5 0.015 3.1 12 6 1 1 0.02 2.5 11.5 5.5 2 2 0.005 1.0 12.1 6.1 2 4 0.005 0.5 9.9 4.5 3 3 0.02 3.2 12.0 6.0 4 4 0.015 3.1 12.0 6.0 5 5 0.015 3.1 10.0 4.0 extract: ! | epsilon 2 sigma 2 gamR 2 gamA 2 natoms: 29 init_vdwl: 749.23722617441 init_vdwl: 572.65241169595 init_coul: 0 init_stress: ! |2- 2.1793857186503233e+03 2.1988957679770601e+03 4.6653994738862330e+03 -7.5956544622684294e+02 2.4751393539192360e+01 6.6652061873806701e+02 1.5112451012221711e+03 1.6108090633309916e+03 3.6313538023188962e+03 -6.4519502381294672e+02 -7.6958115438443343e+01 5.2466156989449894e+02 init_forces: ! 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