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passing test for soft

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abhishandy
2020-08-03 06:23:23 -04:00
parent 80ceff55d5
commit 10c0b8d90e
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unittest/force-styles/tests/mol-pair-soft.yaml Normal file
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---
lammps_version: 21 Jul 2020
date_generated: Mon Aug 3 06:22:52 202
epsilon: 5e-14
prerequisites: ! |
atom full
pair soft
pre_commands: ! ""
post_commands: ! |
pair_modify mix arithmetic
input_file: in.fourmol
pair_style: soft 8.0
pair_coeff: ! |
1 1 0.4 4.0
2 2 0.1 2.0
2 4 0.1 1.0
3 3 0.4 3.2
4 4 0.3 3.1
5 5 0.3 3.1
extract: ! |
a 2
natoms: 29
init_vdwl: 1.84744817921225
init_coul: 0
init_stress: ! |2-
2.6985212108047096e+00 1.8929069643988077e+00 1.7058942753638846e+00 -6.5932149182557875e-01 6.7921581099237543e-02 -3.2192722305869170e-01
init_forces: ! |2
1 2.8065059411338959e-02 1.4475400640818467e-01 6.2167976642541665e-02
2 3.5911509159733825e-02 7.5792446542598854e-02 -1.6618358082877357e-02
3 -1.4978210463219779e-01 6.4481690232657984e-02 4.0565044686902113e-02
4 -7.6956178069581604e-02 5.6986638675930908e-03 -4.0814530409352151e-02
5 -4.0306591454846857e-02 -4.0167644420758424e-02 7.2397076865240495e-02
6 -2.7680420938296790e-01 2.5803299543823072e-02 -7.6840385376372625e-02
7 -2.4311862474414389e-01 6.9534442210756123e-02 -2.5757742214265328e-01
8 -1.4609308552009195e-01 3.5839567510574058e-02 8.7965658071998507e-02
9 -2.2929283546198997e-02 5.7589458497830828e-02 1.4659458498861072e-01
10 7.6881898642091440e-02 -2.1261632693724342e-01 2.3398538464963828e-02
11 -2.5548488247743126e-02 -9.5728272008179738e-02 -8.5017558264751270e-02
12 4.5575293493957508e-01 4.4215285128865606e-02 -1.0838174668791306e-01
13 8.7385440814045964e-02 1.4369146254701298e-02 -3.2854342757696768e-02
14 5.4238600872785710e-02 1.2802731437212927e-02 -1.1831929886630289e-01
15 1.2787389224046808e-01 1.0432267515211492e-01 7.7710287049113339e-04
16 9.3724777378964522e-02 -2.2611686804396253e-01 1.2700219209206529e-01
17 2.1704452138768593e-02 -8.0574301376769353e-02 1.7555546790510568e-01
18 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
19 -1.5429553120582700e-02 -1.3201999530845885e-02 -3.8812356720092350e-03
20 1.5429553120582700e-02 1.3201999530845885e-02 3.8812356720092350e-03
21 -5.9237200537052750e-03 -7.4084310160892428e-03 2.2124250397136089e-02
22 -2.9672881568896178e-02 -1.1298549967770084e-02 -2.4947019320590125e-02
23 3.5596601622601455e-02 1.8706980983859325e-02 2.8227689234540335e-03
24 5.0712775121559053e-03 -1.9757475974717414e-02 1.1753823978318308e-02
25 -3.1967679147319392e-02 -7.0718964196126964e-03 -2.2042768641089366e-02
26 2.6896401635163485e-02 2.6829372394330111e-02 1.0288944662771058e-02
27 2.6771292067361979e-03 -2.1880100266431633e-02 7.4597018341065590e-03
28 -3.4007977163362471e-02 1.3475065504780902e-03 -1.9395024081220218e-02
29 3.1330847956626273e-02 2.0532593715953545e-02 1.1935322247113659e-02
run_vdwl: 1.83829828942125
run_coul: 0
run_stress: ! |2-
2.6892905229741615e+00 1.8773074522980040e+00 1.6971210837031294e+00 -6.5045070186391307e-01 7.2382715610406489e-02 -3.1681519062327174e-01
run_forces: ! |2
1 2.7626736118196951e-02 1.4393320832535667e-01 6.1549716299969727e-02
2 3.6117855438409743e-02 7.4101092202603608e-02 -1.5982378744262574e-02
3 -1.4724464325147221e-01 6.3219011620168297e-02 4.0388108895068615e-02
4 -7.6142171668294706e-02 5.6496466639128981e-03 -4.0386869007112844e-02
5 -4.0845938192134723e-02 -3.9805571389576196e-02 7.1745451157293180e-02
6 -2.7527768022693161e-01 2.5778246462400661e-02 -7.7040603979213237e-02
7 -2.4250670528501000e-01 6.8897598543317229e-02 -2.5678447165959417e-01
8 -1.4768375175165319e-01 3.4263039142501096e-02 8.6711776256619397e-02
9 -2.4526067920006105e-02 5.8596447742611704e-02 1.4573287230011606e-01
10 7.6802510950124692e-02 -2.1164687608059429e-01 2.3118841931212428e-02
11 -2.6559265146753799e-02 -9.4978549234924270e-02 -8.4152147696980151e-02
12 4.5379546778717467e-01 4.3667011070801773e-02 -1.0853187850141469e-01
13 8.5243479408163791e-02 1.3932000514239925e-02 -3.1381748012984677e-02
14 5.1435367326329827e-02 1.3343258442794605e-02 -1.1493564124751957e-01
15 1.3339128203385975e-01 1.0558053320609068e-01 2.3707977032699952e-05
16 9.4366892717143866e-02 -2.2462180300122347e-01 1.2495235545192762e-01
17 2.2006631662853070e-02 -7.9908294230480917e-02 1.7497290857984224e-01
18 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
19 -1.3898431312129608e-02 -1.2070560777062287e-02 -3.3245364297847099e-03
20 1.3898431312129608e-02 1.2070560777062287e-02 3.3245364297847099e-03
21 -5.8721416852572598e-03 -6.8221851033155260e-03 2.1661339404847622e-02
22 -2.9638222891418445e-02 -1.1252824193905071e-02 -2.4457744535956755e-02
23 3.5510364576675703e-02 1.8075009297220598e-02 2.7964051311091332e-03
24 5.0213385208849031e-03 -1.9249804126643937e-02 1.1342934749424504e-02
25 -3.2261395726667752e-02 -7.9697928334289368e-03 -2.2443097170728836e-02
26 2.7240057205782847e-02 2.7219596960072874e-02 1.1100162421304330e-02
27 2.8815022657343505e-03 -2.1811274153260882e-02 7.0034740967186253e-03
28 -3.4289853071041654e-02 1.1414224698740975e-03 -1.9420628895038074e-02
29 3.1408350805307308e-02 2.0669851683386784e-02 1.2417154798319450e-02
...