diff --git a/unittest/force-styles/tests/fix-timestep-rattle_angle.yaml b/unittest/force-styles/tests/fix-timestep-rattle_angle.yaml new file mode 100644 index 0000000000..4fcb01e297 --- /dev/null +++ b/unittest/force-styles/tests/fix-timestep-rattle_angle.yaml @@ -0,0 +1,74 @@ +--- +lammps_version: 21 Jul 2020 +date_generated: Sun Aug 9 13:57:28 202 +epsilon: 1e-14 +prerequisites: ! | + atom full + fix rattle +pre_commands: ! "" +post_commands: ! | + fix move all nve + fix test solvent rattle 1.0e-5 20 4 b 5 a 1 +input_file: in.fourmol +natoms: 29 +run_pos: ! |2 + 1 -2.7045559935221097e-01 2.4912159904412490e+00 -1.6695851634760922e-01 + 2 3.1004029578877490e-01 2.9612354630874571e+00 -8.5466363025011627e-01 + 3 -7.0398551512563201e-01 1.2305509950678348e+00 -6.2777526850896104e-01 + 4 -1.5818159336526965e+00 1.4837407818978032e+00 -1.2538710835933191e+00 + 5 -9.0719763671886688e-01 9.2652103888784798e-01 3.9954210492830977e-01 + 6 2.4831720377219527e-01 2.8313021315702186e-01 -1.2314233326160173e+00 + 7 3.4143527702622734e-01 -2.2646549532188382e-02 -2.5292291427264142e+00 + 8 1.1743552220275317e+00 -4.8863228684188359e-01 -6.3783432829693443e-01 + 9 1.3800524229360562e+00 -2.5274721027441394e-01 2.8353985886396749e-01 + 10 2.0510765212518995e+00 -1.4604063737408786e+00 -9.8323745028431875e-01 + 11 1.7878031941850188e+00 -1.9921863270751916e+00 -1.8890602447198563e+00 + 12 3.0063007040149974e+00 -4.9013350636226771e-01 -1.6231898103008302e+00 + 13 4.0515402958586257e+00 -8.9202011560301075e-01 -1.6400005529400123e+00 + 14 2.6066963345427290e+00 -4.1789253956770167e-01 -2.6634003609341543e+00 + 15 2.9695287185432337e+00 5.5422613169503154e-01 -1.2342022022205887e+00 + 16 2.6747029683763714e+00 -2.4124119045309693e+00 -2.3435744689915886e-02 + 17 2.2153577782070029e+00 -2.0897985186673269e+00 1.1963150798970605e+00 + 18 2.1373900776464936e+00 3.0170538457970628e+00 -3.5215797395725530e+00 + 19 1.5430025676651555e+00 2.6303296449949269e+00 -4.2266668834718990e+00 + 20 2.7636622208420851e+00 3.6827879501178424e+00 -3.9272659545237363e+00 + 21 4.9052192222681876e+00 -4.0732760101811269e+00 -3.6279255237131718e+00 + 22 4.3519818207040561e+00 -4.2184829355532472e+00 -4.4481958001084010e+00 + 23 5.7453761098416072e+00 -3.5841442260372478e+00 -3.8622042082027339e+00 + 24 2.0680414913289775e+00 3.1533722552525343e+00 3.1535500327643740e+00 + 25 1.3065720083112300e+00 3.2620808683235558e+00 2.5145299517967921e+00 + 26 2.5824112033661786e+00 4.0080581544027423e+00 3.2238053751629132e+00 + 27 -1.9611343130357310e+00 -4.3563411931359832e+00 2.1098293115523683e+00 + 28 -2.7473562684513424e+00 -4.0200819932379339e+00 1.5830052163433954e+00 + 29 -1.3126000191366676e+00 -3.5962518039489830e+00 2.2746342468733833e+00 +run_vel: ! |2 + 1 8.1705729507146642e-03 1.6516406093744641e-02 4.7902279090199888e-03 + 2 5.4501493276694407e-03 5.1791698760542655e-03 -1.4372929651720373e-03 + 3 -8.2298303446991499e-03 -1.2926552110646281e-02 -4.0984171815350119e-03 + 4 -3.7699042793691621e-03 -6.5722892086671888e-03 -1.1184640147877227e-03 + 5 -1.1021961023179821e-02 -9.8906780808723574e-03 -2.8410737186752391e-03 + 6 -3.9676664596302022e-02 4.6817059618450917e-02 3.7148492579484563e-02 + 7 9.1034031301509934e-04 -1.0128522664904629e-02 -5.1568252954671358e-02 + 8 7.9064703413713518e-03 -3.3507265483952130e-03 3.4557099321061970e-02 + 9 1.5644176069499445e-03 3.7365546445246702e-03 1.5047408832397751e-02 + 10 2.9201446099433200e-02 -2.9249578511256979e-02 -1.5018076911020584e-02 + 11 -4.7835964007472438e-03 -3.7481383012996799e-03 -2.3464103653896319e-03 + 12 2.2696453008391368e-03 -3.4774279616439630e-04 -3.0640765817961158e-03 + 13 2.7531739986205606e-03 5.8171065863360273e-03 -7.9467449090663456e-04 + 14 3.5246182341718787e-03 -5.7939994947008291e-03 -3.9478431580931327e-03 + 15 -1.8547943904014324e-03 -5.8554729842982909e-03 6.2938484741557809e-03 + 16 1.8681498891538882e-02 -1.3262465322856017e-02 -4.5638650127800932e-02 + 17 -1.2896270312366209e-02 9.7527665732632350e-03 3.7296535866542128e-02 + 18 3.6201701458125901e-04 -3.1019809770901913e-04 8.1201763681395124e-04 + 19 8.5112360015621527e-04 -1.4603353796945311e-03 1.0305254865262262e-03 + 20 -6.5417978223454955e-04 4.4256253979791337e-04 4.7856455882856112e-04 + 21 -1.3982465853051491e-03 -3.2420187158416122e-04 1.1419970014906219e-03 + 22 -1.5884120818688635e-03 -1.5258102513021705e-03 1.4829681808138718e-03 + 23 2.8156640545678882e-04 -3.9296161403347832e-03 -3.6141019321529006e-04 + 24 8.5788311101024021e-04 -9.4446252118115083e-04 5.5288135210022535e-04 + 25 1.6004033600709000e-03 -2.2093786373070566e-03 -5.4710565574674660e-04 + 26 -1.5640453234916207e-03 3.5755082486241615e-04 2.4453236849039262e-03 + 27 4.5604120291777391e-04 -1.0305523027099432e-03 2.1188058380935704e-04 + 28 -6.2544520861865490e-03 1.4127711176129324e-03 -1.8429821884795277e-03 + 29 6.4110631474916110e-04 3.1273432713407900e-03 3.7253671102111473e-03 +... diff --git a/unittest/force-styles/tests/fix-timestep-rattle_bond.yaml b/unittest/force-styles/tests/fix-timestep-rattle_bond.yaml new file mode 100644 index 0000000000..f466f8db95 --- /dev/null +++ b/unittest/force-styles/tests/fix-timestep-rattle_bond.yaml @@ -0,0 +1,74 @@ +--- +lammps_version: 21 Jul 2020 +date_generated: Sun Aug 9 13:57:18 202 +epsilon: 1e-14 +prerequisites: ! | + atom full + fix rattle +pre_commands: ! 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