add unit test for wf/cut pair style
This commit is contained in:
Axel Kohlmeyer
103
unittest/force-styles/tests/mol-pair-wf_cut.yaml
Normal file
103
unittest/force-styles/tests/mol-pair-wf_cut.yaml
Normal file
@ -0,0 +1,103 @@
|
|||||||
|
---
|
||||||
|
lammps_version: 24 Dec 2020
|
||||||
|
date_generated: Thu Jan 28 03:47:32 202
|
||||||
|
epsilon: 5e-14
|
||||||
|
prerequisites: ! |
|
||||||
|
atom full
|
||||||
|
pair wf/cut
|
||||||
|
pre_commands: ! |
|
||||||
|
variable write_data_pair index ij
|
||||||
|
post_commands: ! ""
|
||||||
|
input_file: in.fourmol
|
||||||
|
pair_style: wf/cut 8.0
|
||||||
|
pair_coeff: ! |
|
||||||
|
1 1 0.02 2.5 1 1
|
||||||
|
1 2 0.01 1.75 1 1
|
||||||
|
1 3 0.02 2.85 1 1 8.0
|
||||||
|
1 4 0.0173205 2.8 1 1
|
||||||
|
1 5 0.0173205 2.8 1 1
|
||||||
|
2 2 0.005 1.0 1 1
|
||||||
|
2 3 0.01 2.1 1 1
|
||||||
|
2 4 0.005 0.5 1 1
|
||||||
|
2 5 0.00866025 2.05 1 1
|
||||||
|
3 3 0.02 3.2 1 1
|
||||||
|
3 4 0.0173205 3.15 1 1
|
||||||
|
3 5 0.0173205 3.15 1 1
|
||||||
|
4 4 0.015 3.1 1 1
|
||||||
|
4 5 0.015 3.1 1 1
|
||||||
|
5 5 0.015 3.1 1 1
|
||||||
|
extract: ! |
|
||||||
|
epsilon 2
|
||||||
|
sigma 2
|
||||||
|
mu 2
|
||||||
|
nu 2
|
||||||
|
natoms: 29
|
||||||
|
init_vdwl: 13.331701868543
|
||||||
|
init_coul: 0
|
||||||
|
init_stress: ! |2-
|
||||||
|
2.5178354370947517e+01 2.5642248474815997e+01 4.2120178706774510e+01 -6.3752199820262074e+00 2.4423821790103029e+00 4.0948131051558949e+00
|
||||||
|
init_forces: ! |2
|
||||||
|
1 2.0952781234870946e-02 3.8845446670745600e+00 4.0266101185891161e+00
|
||||||
|
2 1.7887164462329612e+00 1.4609613965099468e+00 -2.0999998459119902e+00
|
||||||
|
3 -1.8691796751627372e+00 -4.4796677668687161e+00 -1.7170104063474256e+00
|
||||||
|
4 -3.8589820127510022e-01 8.0372789351205343e-02 -2.7929310936892798e-01
|
||||||
|
5 -1.2955829232072852e-01 -2.4706552738630230e-01 5.3701075594699055e-01
|
||||||
|
6 -6.6148738809131027e+00 7.1811520725339770e+00 6.3379187807855732e+00
|
||||||
|
7 -1.7981150332175785e-01 -1.9777540538053207e+00 -1.2725481634272681e+01
|
||||||
|
8 3.7391579476987608e-01 -4.5422703098451167e-01 4.3004390815756706e+00
|
||||||
|
9 7.8558519258875970e-01 8.6126695536264386e-01 3.4956293730696517e+00
|
||||||
|
10 4.4874125886822629e+00 -5.8119138927398062e+00 -1.7734559280979514e+00
|
||||||
|
11 -9.9403778094523679e-02 -2.7520368302139697e-01 -4.3804356637156183e-01
|
||||||
|
12 1.0868312455520435e+00 4.0910511978376651e-01 -4.5424665758568461e-01
|
||||||
|
13 3.8952669951265123e-01 -1.6043031845021499e-01 -5.1542590980086338e-03
|
||||||
|
14 -1.6611954727058934e-01 3.3384477515331905e-02 -4.1278689987033085e-01
|
||||||
|
15 -4.5653517060236324e-03 4.1957529431250451e-01 1.4273175604750324e-01
|
||||||
|
16 3.8705064540182841e+00 -3.0790107392412147e+00 -8.4106346959871434e+00
|
||||||
|
17 -3.3157104185347768e+00 2.1771887621745951e+00 9.4592735301519415e+00
|
||||||
|
18 -1.5492810751018058e-02 -3.2610168906092168e-02 3.2838321862976375e-02
|
||||||
|
19 -1.0221075635570953e-04 -2.4819963720238802e-03 6.3588088449151167e-03
|
||||||
|
20 -2.5170248769922246e-03 -3.1219689267982533e-03 2.0971562342533825e-03
|
||||||
|
21 -8.2441875163539302e-01 -9.3159913536522632e-01 2.7408941662865209e+00
|
||||||
|
22 -1.3111629321445617e+00 -3.1620494060282150e-01 -2.0559535894812671e+00
|
||||||
|
23 2.1151339870601102e+00 1.2713008492411884e+00 -6.6308294784684352e-01
|
||||||
|
24 5.0599831218561930e-01 -2.5174724379982512e+00 1.3636099540694366e+00
|
||||||
|
25 -1.8335394725098328e+00 2.9153335061855473e-01 -1.5462990744267575e+00
|
||||||
|
26 1.3115091747032070e+00 2.2039747754639123e+00 1.4641348730469819e-01
|
||||||
|
27 5.1192148870411813e-01 -2.7035848557139470e+00 1.0102720504380645e+00
|
||||||
|
28 -2.0671223896069999e+00 8.9019054155521471e-01 -1.3998051355791850e+00
|
||||||
|
29 1.5714660756357337e+00 1.8277974648852422e+00 3.7915040903844482e-01
|
||||||
|
run_vdwl: 13.3325799070269
|
||||||
|
run_coul: 0
|
||||||
|
run_stress: ! |2-
|
||||||
|
2.5226505134166011e+01 2.5665098713276272e+01 4.2052612927488731e+01 -6.3480044192300973e+00 2.4548005748737984e+00 4.1205804855222423e+00
|
||||||
|
run_forces: ! |2
|
||||||
|
1 2.5680403549306934e-02 3.8827166426800459e+00 4.0194469167946600e+00
|
||||||
|
2 1.7880086746222570e+00 1.4633410618480136e+00 -2.0917783930712170e+00
|
||||||
|
3 -1.8746243827554767e+00 -4.4803529797494974e+00 -1.7183386746157114e+00
|
||||||
|
4 -3.8419882068706390e-01 7.9679467451782574e-02 -2.7873843176033536e-01
|
||||||
|
5 -1.2933215119796876e-01 -2.4678741398042314e-01 5.3604662977634610e-01
|
||||||
|
6 -6.5911667151219158e+00 7.1628788517392143e+00 6.2986239762979812e+00
|
||||||
|
7 -1.8049056720639833e-01 -1.9732770892371352e+00 -1.2664364406289327e+01
|
||||||
|
8 3.4117839418858381e-01 -4.2686258225758750e-01 4.2905525151899671e+00
|
||||||
|
9 7.8492784707757846e-01 8.5653579701851090e-01 3.4886297945287605e+00
|
||||||
|
10 4.4990483538894663e+00 -5.8243793398035351e+00 -1.7801144827973929e+00
|
||||||
|
11 -9.8434450383760988e-02 -2.7265166825530213e-01 -4.3384298520494036e-01
|
||||||
|
12 1.0862014078554925e+00 4.0749467141919393e-01 -4.5810984874699312e-01
|
||||||
|
13 3.8840851136656979e-01 -1.5918511941530258e-01 -5.0435188450808476e-03
|
||||||
|
14 -1.6498465402555887e-01 3.2555700014858351e-02 -4.0969046354316158e-01
|
||||||
|
15 -5.1746183244565733e-03 4.2030050245425560e-01 1.4369692057790906e-01
|
||||||
|
16 3.8716092530809463e+00 -3.0834565917976824e+00 -8.4237297910920166e+00
|
||||||
|
17 -3.3183293718136500e+00 2.1837078960805343e+00 9.4702404317304740e+00
|
||||||
|
18 -1.5490237139094618e-02 -3.2605923516534234e-02 3.2842553892020329e-02
|
||||||
|
19 -1.1022993717618882e-04 -2.4919998809809947e-03 6.3698702514743471e-03
|
||||||
|
20 -2.5070784591324888e-03 -3.1118152231195575e-03 2.0924415709628569e-03
|
||||||
|
21 -8.3146680786849725e-01 -9.3100084977990383e-01 2.7490008132217891e+00
|
||||||
|
22 -1.3200074013367948e+00 -3.2075876797175989e-01 -2.0624746416557977e+00
|
||||||
|
23 2.1310227732736915e+00 1.2752677600846360e+00 -6.6466450635212104e-01
|
||||||
|
24 5.2174019224112633e-01 -2.5432192692104154e+00 1.3836830641468214e+00
|
||||||
|
25 -1.8640901009223221e+00 2.9226034502451703e-01 -1.5724314889166486e+00
|
||||||
|
26 1.3263176769235392e+00 2.2290027561589696e+00 1.5247509279036245e-01
|
||||||
|
27 5.2006996521896620e-01 -2.7148614233414463e+00 1.0110231119667439e+00
|
||||||
|
28 -2.0796779375288135e+00 8.9431296914727643e-01 -1.4054509798002364e+00
|
||||||
|
29 1.5758720714205563e+00 1.8349484122988167e+00 3.8404847995470470e-01
|
||||||
|
...
|
||||||
Reference in New Issue
Block a user