add force style test
This commit is contained in:
Axel Kohlmeyer
101
unittest/force-styles/tests/mol-pair-lj_improved_cut.yaml
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101
unittest/force-styles/tests/mol-pair-lj_improved_cut.yaml
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---
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lammps_version: 2 Apr 2025
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tags: generated
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date_generated: Fri Apr 18 00:29:06 2025
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epsilon: 5e-14
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skip_tests:
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prerequisites: ! |
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atom full
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pair lj/improved/cut
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pre_commands: ! ""
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post_commands: ! |
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pair_modify shift yes
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input_file: in.fourmol
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pair_style: lj/improved/cut 8.0
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pair_coeff: ! |
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1 1 1.0 12.0 6.0 2.5 0.02
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1 2 1.5 9.0 6.0 1.75 0.01
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1 3 2.0 10.0 4.0 2.85 0.2
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1 4 0.0 12.0 6.0 2.8 1.173205
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1 5 0.0 12.0 6.0 2.8 1.173205
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2 2 3.0 12.0 6.0 1.0 0.005
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2 3 3.0 12.0 6.0 2.1 0.01
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2 4 4.0 12.0 6.0 0.5 0.005
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2 5 4.0 12.0 6.0 0.5 0.005
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3 3 0.0 12.0 6.0 3.2 0.02
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3 4 2.0 10.0 8.0 3.15 0.0173205
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3 5 0.0 12.0 6.0 3.15 0.0173205
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4 4 3.0 12.0 7.0 3.1 0.015
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4 5 1.0 11.0 6.0 3.1 0.015
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5 5 1.0 10.0 6.0 3.1 0.015
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extract: ! ""
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natoms: 29
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init_vdwl: 5331.956709045601
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init_coul: 0
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init_stress: ! |2-
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3.7750714745234441e+03 3.5537150597026862e+03 5.6902162916903799e+04 -2.8072005838112923e+03 -9.7491364848488483e+03 1.2729560029569215e+04
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init_forces: ! |2
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1 -2.3166507408966854e+00 1.1814050990372530e+02 1.2954641659287341e+02
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2 5.8363749910673519e+01 4.8024381552510725e+01 -6.8694028688889247e+01
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3 -5.9503921864571154e+01 -1.6071817439843306e+02 -5.6597405190854595e+01
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4 -7.1134649049699927e-01 1.8613975279282308e-01 -5.0783713414591092e-01
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5 -2.4747264716871775e-01 -4.3787394242558070e-01 1.0743542961236709e+00
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6 -1.3941574974998655e+03 5.9741882401547746e+03 2.8500324441306744e+04
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7 1.1203760354219273e+03 -5.7518534790958884e+03 -2.8703199690479934e+04
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8 3.7622461947067976e+01 -2.8555055127577102e+01 1.4150262351684700e+02
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9 2.9060018894398823e+01 3.1299476554394232e+01 1.2859478553122568e+02
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10 1.9944480887666327e+02 -2.2491652641790279e+02 -8.6942871327890643e+01
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11 -2.0289808517921609e-01 -5.1391164971132541e-01 -8.4255333034028079e-01
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12 8.0482288086259217e+00 4.0940567086154154e+00 -4.6411440719924455e+00
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13 7.3840236567206285e-01 -2.9549777720168802e-01 -1.1519406459700064e-02
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14 -3.1304672652449900e-01 6.0809222534746646e-02 -7.8343451899926286e-01
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15 -2.9160840534461819e-02 7.6806966144169408e-01 2.7736307268099775e-01
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16 7.6601931092015529e+03 -5.3441050851312375e+03 -2.0311855298358816e+04
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17 -7.6559350002813917e+03 5.3350894691675485e+03 2.0332161066375302e+04
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18 -2.2850238529967973e-01 -6.8692273157008765e-01 5.2668630845652842e-01
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19 1.3993973537234641e-04 -7.4609137078560217e-05 6.5478121693019603e-04
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20 -3.8798038866996498e-04 -3.9611965614972961e-04 1.1277297053050416e-04
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21 -2.2335101557381928e-01 2.5953861388473182e-01 2.6125582506722322e-01
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22 3.1945020233767546e-04 2.3371631910053088e-04 2.7451639031626763e-04
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23 -4.6519356154706869e-04 -1.2233408621505282e-04 -5.6364589599674433e-05
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24 -5.5133701213992095e-02 -9.4107862424568284e-02 -1.3530576594828972e-01
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25 -8.3346433834854592e-04 -5.7684616458937175e-04 -1.8678312599956254e-03
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26 -4.1125298930647845e-04 -2.9178102339592801e-04 -2.9005455019886876e-04
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27 7.8624077687895158e-02 6.7068875684824725e-02 -5.6605077000657762e-02
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28 4.0630624646001851e-04 1.1596433235006506e-04 1.5226442697779881e-04
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29 -2.2503045892777234e-04 -1.4024118468637903e-05 -2.7955865290279905e-04
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run_vdwl: 2025.7316256875408
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run_coul: 0
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run_stress: ! |2-
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1.8959076601557997e+03 1.7586201688489862e+03 2.0716275757392985e+04 -1.3557176846491059e+03 -3.8359015598221822e+03 4.6552290404369523e+03
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run_forces: ! |2
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1 -1.8167639162581390e+00 1.1771418779705203e+02 1.2815251304772025e+02
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2 5.7615154471191410e+01 4.7476701906758862e+01 -6.7602559000311004e+01
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3 -6.0020160870473553e+01 -1.5903864235776544e+02 -5.6495701885917882e+01
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4 -7.0791746457219973e-01 1.8499145789736801e-01 -5.0659181307529255e-01
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5 -2.4638395816098327e-01 -4.3656328614875212e-01 1.0715255453838386e+00
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6 -6.6236838764715912e+02 1.9782901051305839e+03 8.2691846158655808e+03
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7 3.3632789638183766e+02 -1.7087851653075204e+03 -8.4826596480934113e+03
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8 9.2107904962862747e+01 -7.7141915019739500e+01 1.5412942131381334e+02
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9 2.8696841862882369e+01 3.0788008201635915e+01 1.2685653408680490e+02
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10 1.9840914201813521e+02 -2.2423605001860076e+02 -8.4220175413918682e+01
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11 -2.0136130409518435e-01 -5.0871695527363625e-01 -8.3420174587161200e-01
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12 7.9486965233487901e+00 4.1183091926914734e+00 -4.6935508545099953e+00
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13 7.3529063529646599e-01 -2.9290091034111942e-01 -1.1219670866151606e-02
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14 -3.0970372301220633e-01 5.8993643040875808e-02 -7.7531072022570446e-01
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15 -3.0754487700089653e-02 7.6978878292200181e-01 2.7960992063325796e-01
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16 2.9425585704800874e+03 -2.0582404076291327e+03 -7.7977754078264770e+03
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17 -2.9382680038667982e+03 2.0497188081055310e+03 7.8153023929895626e+03
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18 -2.2072907650908857e-01 -6.7402978043350725e-01 5.2241217519808170e-01
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19 1.3982600561567973e-04 -6.9464132281322043e-05 6.4718566866913177e-04
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20 -3.8223457087076577e-04 -3.9078559145284481e-04 1.1283430745541179e-04
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21 -2.2903028812118761e-01 2.6391221253513358e-01 2.7018653722712460e-01
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22 3.1793078542262739e-04 2.3386893987825232e-04 2.7595044210987341e-04
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23 -4.6582345719296879e-04 -1.2113347815506628e-04 -5.4088842128117200e-05
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24 -5.6206303605705644e-02 -9.5139911882907352e-02 -1.3714387491875332e-01
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25 -8.3067285016685810e-04 -5.7449793978904009e-04 -1.8648669696730458e-03
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26 -4.1342324759342764e-04 -2.9391975760244239e-04 -2.9182720701375784e-04
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27 7.7361153033234667e-02 6.6839436744107361e-02 -5.6399328691578474e-02
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28 4.0714285537424614e-04 1.1626525958259480e-04 1.5291178721883419e-04
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29 -2.2832773147555020e-04 -1.5023852976718537e-05 -2.7935291755901582e-04
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...
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