add test for lj/mdf
This commit is contained in:
Axel Kohlmeyer
92
unittest/force-styles/tests/mol-pair-lj_mdf.yaml
Normal file
92
unittest/force-styles/tests/mol-pair-lj_mdf.yaml
Normal file
@ -0,0 +1,92 @@
|
||||
---
|
||||
lammps_version: 30 Jun 2020
|
||||
date_generated: Sun Jul 5 00:27:46 202
|
||||
epsilon: 5e-14
|
||||
prerequisites: ! |
|
||||
atom full
|
||||
pair lj/mdf
|
||||
pre_commands: ! ""
|
||||
post_commands: ! |
|
||||
pair_modify mix arithmetic
|
||||
input_file: in.fourmol
|
||||
pair_style: lj/mdf 6.5 8.0
|
||||
pair_coeff: ! |
|
||||
1 1 0.02 2.5
|
||||
2 2 0.005 1.0
|
||||
2 4 0.005 0.5
|
||||
3 3 0.02 3.2
|
||||
4 4 0.015 3.1
|
||||
5 5 0.015 3.1
|
||||
extract: ! |
|
||||
epsilon 2
|
||||
sigma 2
|
||||
natoms: 29
|
||||
init_vdwl: 749.238128769917
|
||||
init_coul: 0
|
||||
init_stress: ! |2-
|
||||
2.1793844857971967e+03 2.1988910807167194e+03 4.6653956464347211e+03 -7.5956623392526990e+02 2.4752218664713212e+01 6.6652254832700567e+02
|
||||
init_forces: ! |2
|
||||
21 -7.1566239135890612e+01 -8.1615637646874362e+01 2.2589575706544451e+02
|
||||
22 -1.0808841110845904e+02 -2.6193795811011707e+01 -1.6957912582510789e+02
|
||||
23 1.7964463249215535e+02 1.0782103141601046e+02 -5.6305809828670370e+01
|
||||
19 3.2119183384465578e-04 -2.4442950403900178e-04 1.7531402321548887e-03
|
||||
18 -1.8856205920908226e-02 -3.3657380846641556e-02 3.1345559228195874e-02
|
||||
20 -9.9797590977484174e-04 -1.0244014514626874e-03 3.9741350958193134e-04
|
||||
28 -1.8041314536249783e+02 7.7534100857114439e+01 -1.2206963127965662e+02
|
||||
4 -7.8711102183152724e+00 2.1350433612475350e+00 -5.5954483189689093e+00
|
||||
10 5.3118875274634945e+02 -6.1040990309251561e+02 -1.8355872279721558e+02
|
||||
11 -2.3530151263226666e+00 -5.9077525030323912e+00 -9.6590611210259443e+00
|
||||
12 1.7527040556419152e+01 1.0633031637151412e+01 -7.9253531066396237e+00
|
||||
14 -3.3852718245345153e+00 6.8637005694452491e-01 -8.7507089611400648e+00
|
||||
3 -1.3528903744071795e+02 -3.8704313350789641e+02 -1.4568978426110141e+02
|
||||
6 -8.3190657145323598e+02 9.6394157585967685e+02 1.1509101058588815e+03
|
||||
7 5.8203391152120972e+01 -3.3609018510471901e+02 -1.7179623897115100e+03
|
||||
15 -2.0454759617429125e-01 8.4846189340026257e+00 3.0131599324912650e+00
|
||||
8 1.4451392646293456e+02 -1.0927476052490434e+02 3.9990594285329479e+02
|
||||
9 7.9156945404948033e+01 8.5273009664329621e+01 3.5032175683823192e+02
|
||||
16 4.6326331422454956e+02 -3.3087729037420371e+02 -1.1893030196750692e+03
|
||||
17 -4.5334322511776901e+02 3.1554322933650496e+02 1.2058421140909545e+03
|
||||
5 -2.5176757267276133e+00 -4.0521510680612858e+00 1.2152704057983797e+01
|
||||
13 8.0986456357509553e+00 -3.2098047359651880e+00 -1.4896595191878617e-01
|
||||
2 1.5828554631286443e+02 1.3025008843150323e+02 -1.8629682358090724e+02
|
||||
1 -2.3333456445729393e+01 2.6994541715130111e+02 3.3272836403600098e+02
|
||||
27 5.1810629413950949e+01 -2.2705426061698401e+02 9.0848881987846696e+01
|
||||
29 1.2861063445049936e+02 1.4952718810862581e+02 3.1216037810340740e+01
|
||||
24 3.6591395075232853e+01 -2.1181605371471485e+02 1.1218279667490468e+02
|
||||
25 -1.4851496073494772e+02 2.3907129094414341e+01 -1.2485640713592713e+02
|
||||
26 1.1191134635354308e+02 1.8789782100385852e+02 1.2650134235513635e+01
|
||||
run_vdwl: 146.142938771306
|
||||
run_coul: 0
|
||||
run_stress: ! |2-
|
||||
6.2607827422370883e+02 6.7185771646959995e+02 4.8484269825432040e+02 -3.1994971119380688e+02 -2.8453599030980964e+01 1.2292331223237350e+02
|
||||
run_forces: ! |2
|
||||
21 -9.9361952309491066e+00 -1.2017775020353685e+01 3.8871115643964899e+01
|
||||
22 -1.8317763935337275e+01 -4.4399886451888806e+00 -2.9440610409403156e+01
|
||||
23 2.8242484527873099e+01 1.6470730701095320e+01 -9.4179941582837330e+00
|
||||
19 2.5788523138616681e-04 -2.4689081230698263e-04 1.6839267797863840e-03
|
||||
18 -1.8058839496734806e-02 -3.1846480759106975e-02 2.9996583084227656e-02
|
||||
20 -8.8284959462040197e-04 -9.1548924391997983e-04 3.8796476197999985e-04
|
||||
28 -2.5472489346144421e+01 1.1754711219486996e+01 -1.7174787246988213e+01
|
||||
4 -8.6006937785047199e+00 3.1744103796518286e+00 -6.2092116768831964e+00
|
||||
10 6.4812479379225636e+01 -7.6374990958105926e+01 -7.5660080738756648e+01
|
||||
11 -6.2988692484755910e+00 -8.0952467316475172e+00 -1.6391401801081880e+01
|
||||
12 1.4369329449674010e+01 1.2193215509952983e+01 -8.2527090649331765e+00
|
||||
14 -2.7952420267096540e+00 4.3889411992317068e-01 -7.1100894724883599e+00
|
||||
3 -2.4823731194481798e+02 1.0508770689878355e+02 8.6172340602494870e+01
|
||||
6 1.1683409017502125e+02 -9.8726850559552034e+01 -1.4208744781635966e+02
|
||||
7 3.8041358692158114e+00 -1.0705007215066576e+01 -4.2399446322832219e+01
|
||||
15 -3.9779622065865550e-01 8.1106030137207359e+00 3.0711098878236198e+00
|
||||
8 -1.9935799766053155e+01 1.9886787977710259e+01 5.5348128888062327e+01
|
||||
9 1.1205806049421183e+01 1.3198926774269243e+01 4.9879830296866871e+01
|
||||
16 5.2787474086118877e+01 -6.7733534176990901e+01 1.5088298239601505e+01
|
||||
17 -1.4633177660642213e+01 1.0014392510695110e+01 4.0799972741104789e+01
|
||||
5 -1.7308376426194827e+00 -2.5575752575563651e+00 1.0273464022561964e+01
|
||||
13 7.3377104327473983e+00 -2.7954976458396432e+00 -1.0299311972585762e-01
|
||||
2 1.8550219067108070e+01 1.4016234288534728e+01 -2.2757514465613184e+01
|
||||
1 1.2964000396689100e+01 8.0892267678816779e+01 6.0323237031964290e+01
|
||||
27 3.4727551332752293e+00 -3.8994887375138561e+01 1.1702853254878343e+01
|
||||
29 2.2007795730451406e+01 2.7247258188486892e+01 5.4673625160789614e+00
|
||||
24 1.2413262420490540e+01 -3.6423612222048767e+01 2.3794298924499884e+01
|
||||
25 -3.0031415092604146e+01 5.3796434394870500e+00 -2.5778439006629661e+01
|
||||
26 1.7604732980064760e+01 3.1032191967689467e+01 1.9586447754505791e+00
|
||||
...
|
||||
Reference in New Issue
Block a user