From 0fb8f6e779836bde5e393da170ea47f7d8e44320 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 22 Aug 2020 23:15:20 -0400 Subject: [PATCH] add test for pair style momb --- .../force-styles/tests/atomic-pair-momb.yaml | 89 +++++++++++++++++++ 1 file changed, 89 insertions(+) create mode 100644 unittest/force-styles/tests/atomic-pair-momb.yaml diff --git a/unittest/force-styles/tests/atomic-pair-momb.yaml b/unittest/force-styles/tests/atomic-pair-momb.yaml new file mode 100644 index 0000000000..5ffcd66ea5 --- /dev/null +++ b/unittest/force-styles/tests/atomic-pair-momb.yaml @@ -0,0 +1,89 @@ +--- +lammps_version: 21 Aug 2020 +date_generated: Sat Aug 22 23:12:52 202 +epsilon: 7.5e-13 +prerequisites: ! | + pair momb +pre_commands: ! "" +post_commands: ! "" +input_file: in.metal +pair_style: momb 8.0 0.75 20.0 +pair_coeff: ! | + * * 6.08 0.317 2.340 24.18 11.51 +extract: ! "" +natoms: 32 +init_vdwl: -10463.8858411894 +init_coul: 0 +init_stress: ! |- + -4.5982351309125661e+03 -4.6159516977505191e+03 -4.5897073530458192e+03 -1.3518810495042906e+01 2.8104075512935403e+00 4.2970059621415224e+00 +init_forces: ! |2 + 1 9.1779737606466472e-01 1.0649256879602969e+00 1.8647482702851059e-01 + 2 -6.8246058322387171e-02 -4.2957614486128420e-01 -8.6291497938984207e-01 + 3 3.9953169826771884e-01 1.1195193117296665e+00 -7.0134655404352486e-02 + 4 2.4163864174710614e-01 3.6313608266275355e-01 -1.4333810412820149e+00 + 5 -3.1485150269312179e-01 9.3052465695103059e-01 2.0665520687586447e-01 + 6 1.1053187647374259e+00 8.1612597673927256e-01 8.5671825566479942e-01 + 7 -1.4899543531328430e+00 1.0079450541179826e+00 1.7083730404960251e-01 + 8 4.7096536804979650e-01 8.7231297766410965e-01 5.0931903061909090e-01 + 9 -7.4380452189091528e-01 1.7300907409270283e-01 9.5334187434027606e-01 + 10 -6.8003884008907534e-01 -7.7133062052232226e-01 -5.2076102134690094e-01 + 11 2.0153802036145052e-01 -5.4773290316032330e-01 -3.7251111652770907e-01 + 12 -1.6222679176365018e-01 -1.3242375966992643e+00 3.1518711307915559e-01 + 13 1.9327714401552143e-01 1.3716724899419197e-01 -2.9440156071424972e-01 + 14 1.7434846379560076e+00 -7.2247662260948275e-01 5.6658961716309353e-01 + 15 -2.2500875336000448e-01 7.9527943480303787e-02 1.4010784444828028e-01 + 16 -5.4772001201417808e-01 -1.8113987723596616e+00 6.2175508315254824e-01 + 17 4.1605079927678235e-01 9.1776014994995680e-01 -2.0584737455204238e-01 + 18 -5.5370143571121488e-01 -8.6403414401177203e-01 -4.5790174259767991e-01 + 19 -6.3164238169289888e-01 1.5002771943588256e-01 -1.0230265788981807e+00 + 20 -4.5352710135810392e-01 1.1332653391922127e+00 8.9282494327958661e-01 + 21 2.0779621053977699e+00 7.3480383919743719e-01 1.2330733436361418e-01 + 22 2.1003366213861696e-01 -8.0572257040939022e-01 -6.5036623256560278e-01 + 23 -2.1731399273501317e-01 2.0523614494481954e+00 -7.8338354146043754e-01 + 24 -3.2485536709313934e-01 3.6830723226397355e-01 -6.7013966942484515e-01 + 25 2.5537647464916580e-01 -4.2065999942606103e-01 -7.1504327717196625e-01 + 26 -1.4421031281622732e-01 -2.2950413771189941e+00 3.3561887461840012e-01 + 27 -1.3111010582509373e+00 -9.8192773819109558e-01 6.4411368964739957e-01 + 28 -1.3239338534385681e-01 1.3157915406361003e+00 6.3873582614624169e-01 + 29 1.0452359380463001e+00 1.1872921401452996e+00 -2.0608439037307891e-01 + 30 -1.2442109923751410e-01 -1.0770559238740045e+00 3.1395720300646190e-02 + 31 9.2984933250948032e-02 -1.8228335119987582e+00 2.3781726323623342e-01 + 32 -1.2461785964541576e+00 -5.4977549941894166e-01 8.3509737369560444e-01 +run_vdwl: -10465.8413515726 +run_coul: 0 +run_stress: ! 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