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add test file for pair style lennard/mdf

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Axel Kohlmeyer
2020-07-29 16:41:11 -04:00
parent 6707e64d14
commit 8c849c0104
1 changed files with 98 additions and 0 deletions
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unittest/force-styles/tests/mol-pair-lennard_mdf.yaml Normal file
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---
lammps_version: 21 Jul 2020
date_generated: Wed Jul 29 16:33:03 202
epsilon: 1e-12
prerequisites: ! |
atom full
pair lennard/mdf
pre_commands: ! ""
post_commands: ! ""
input_file: in.fourmol
pair_style: lennard/mdf 6.5 8.0
pair_coeff: ! |
1 1 4768.37158203125 19.53125
1 2 33.0002002739906 1.148916015625
1 3 5.189853515625 0.455625
1 4 22973.5604278016 42.87055906125
1 5 16088.5533432005 33.3863396081125
2 2 0.02 0.02
2 3 0.000633527040481567 0.0035595703125
2 4 294.233100455466 3.43064484
2 5 190.825740216415 2.57106933958137
3 3 4.8828125e-06 0.0003125
3 4 64.2866406820316 1.603579005625
3 5 40.0738145684046 1.17821800092827
4 4 92233.7203685478 85.89934592
4 5 66122.1953250058 67.6836765582081
5 5 47259.767027313 53.25022086
extract: ! ""
natoms: 29
init_vdwl: 608.886826631407
init_coul: 0
init_stress: ! |2-
1.1501595532340364e+03 8.4498399931377435e+02 5.3493179978446233e+03 1.9073206631003094e+02 -5.4722256998409841e+02 1.0156265167829823e+03
init_forces: ! |2
1 2.3205716248119748e-02 6.3247264498637448e-02 2.1672462155794558e-02
2 1.7785695953953416e-03 -7.6315016933434900e-03 -4.6061478106783514e-03
3 -4.1406742460531570e-01 1.2258759651106315e+01 8.1670672308967651e-01
4 -7.8008182923126306e+00 2.1840924328741669e+00 -5.5423718470808279e+00
5 -2.3448958816581258e+00 -3.6119309413434020e+00 1.1989013288137189e+01
6 -8.4697727821010929e+01 4.7621276470172569e+02 2.4211164926978136e+03
7 9.4748194695131090e+01 -4.8676182614583388e+02 -2.4287071008333546e+03
8 4.9606666544663384e-02 -1.0124796814431741e-02 1.3835454407135575e-01
9 -1.6809967270729500e-02 3.5972744846832404e-02 -1.2968408492055399e-02
10 -2.4105573261702638e+01 3.6527183553507951e+00 4.9234846276855730e+00
11 -2.3751168769689630e+00 -5.8599890200511693e+00 -9.6266392056711840e+00
12 1.3047829137810201e+01 1.0633938198160397e+01 -5.5774767421835652e+00
13 8.0988368446957661e+00 -3.2105917643495197e+00 -1.4830809680912457e-01
14 -3.3749468711004571e+00 6.8695786374183343e-01 -8.7545963681190226e+00
15 -2.3646583246060765e-01 8.4687094692750886e+00 3.0167535737694364e+00
16 6.5752851056702332e+02 -4.6624212405257379e+02 -1.7052693583177058e+03
17 -6.4811393234557943e+02 4.5153533332667661e+02 1.7215910357532148e+03
18 -4.8807845494765346e+01 -1.1659294194933142e+02 3.2038234181278256e+02
19 -1.5240940632714199e+02 -9.7505568105850458e+01 -1.8463595023086009e+02
20 2.0120268033653491e+02 2.1405935394782455e+02 -1.3571475384121879e+02
21 -7.1565703094766675e+01 -8.1616165466083061e+01 2.2589539403772019e+02
22 -1.0808844182470052e+02 -2.6193759294088157e+01 -1.6957909671801161e+02
23 1.7964459427251887e+02 1.0782106087332204e+02 -5.6305782597067136e+01
24 3.6598494828176882e+01 -2.1181268047122151e+02 1.1219379029487202e+02
25 -1.4851252725090720e+02 2.3908421355678481e+01 -1.2485228451502239e+02
26 1.1191159137780325e+02 1.8789793323484449e+02 1.2650378831856969e+01
27 5.1810451001013320e+01 -2.2705547076595019e+02 9.0849657423329731e+01
28 -1.8041305637741880e+02 7.7534084392714163e+01 -1.2206962099214840e+02
29 1.2861156093127474e+02 1.4952745646254431e+02 3.1215838791056235e+01
run_vdwl: 50.3654325649429
run_coul: 0
run_stress: ! |2-
2.2423561746162852e+02 1.8098594165603637e+02 2.1569623398021386e+02 1.3394797998092836e+01 3.9054517513987342e+01 2.8220540925316602e+00
run_forces: ! |2
1 2.5193442060142082e-02 6.6503690074336846e-02 2.3195488606834364e-02
2 1.6990317185901405e-03 -7.5241416216971215e-03 -4.2329822487542860e-03
3 -2.9651313197309257e+01 3.8961004256560656e+01 8.7342633734819000e+00
4 -6.7931766820287187e+00 1.7833923938384340e+00 -4.9653883805325965e+00
5 -1.9803775673778827e+00 -3.1575619396201331e+00 1.0226407688568608e+01
6 3.7335347254274360e+01 -3.3548029227617228e+01 4.2728620649582121e+00
7 5.3885823996002391e-01 -3.6860516589172940e+00 -1.8541743863999837e+01
8 2.1188759066213489e-01 -1.6034826817740044e-01 1.4748941975747917e-01
9 4.2041812212206186e-03 2.5616510758399658e-02 1.0124866713187072e-02
10 -3.0013601624712987e+01 1.1883479333075982e+01 7.0471148016459562e-01
11 -1.7562108882334935e+00 -4.4777752352252875e+00 -7.3302191435541939e+00
12 1.2125320419614738e+01 9.3509197422035442e+00 -6.4765758668976474e+00
13 7.2521194028897877e+00 -2.7588786914569869e+00 -1.0596601467524230e-01
14 -2.7645374261619211e+00 4.3936995953736563e-01 -7.1011869577865134e+00
15 -4.2463018691718912e-01 8.1059551844950661e+00 3.0762909509338234e+00
16 2.5762075721361111e+01 -2.9654182830717197e+01 -9.4768325928545813e+00
17 -9.8565754859910140e+00 6.8586808627860547e+00 2.6776650615004602e+01
18 5.0087996131666745e+00 -3.0217475716635818e+00 3.3916685446701315e+01
19 -1.9102793342926901e+01 -1.2206121773899412e+01 -2.4001193794775045e+01
20 1.4081623428739668e+01 1.5191603478437127e+01 -9.8844498964030443e+00
21 -9.9353060096612431e+00 -1.2018676998693389e+01 3.8870411683239908e+01
22 -1.8317805824924630e+01 -4.4399492899391237e+00 -2.9440598916903120e+01
23 2.8242473691942649e+01 1.6470775503137673e+01 -9.4179834333324095e+00
24 1.2420703214265618e+01 -3.6421044879421615e+01 2.3805698983947405e+01
25 -3.0028534150842702e+01 5.3814046923605190e+00 -2.5773190949900478e+01
26 1.7605153574106566e+01 3.1032680149080115e+01 1.9588405408040199e+00
27 3.4728623370095133e+00 -3.8995630560776561e+01 1.1703630996134580e+01
28 -2.5472381375549382e+01 1.1754688150327866e+01 -1.7174760736538509e+01
29 2.2008922619644508e+01 2.7247449161073781e+01 5.4670599313855304e+00
...