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add unit test for hybrid/scaled

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This commit is contained in:
Axel Kohlmeyer
2021-04-09 00:32:06 -04:00
parent ae27d3bf4c
commit 73a33abb44
1 changed files with 104 additions and 0 deletions
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unittest/force-styles/tests/mol-pair-hybrid-scaled.yaml Normal file
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---
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:08:45 2021
epsilon: 5e-14
skip_tests: gpu intel omp
prerequisites: ! |
atom full
pair lj/cut
pair coul/cut
pre_commands: ! |
variable scale equal 1.0
post_commands: ! |
pair_modify mix arithmetic
input_file: in.fourmol
pair_style: hybrid/scaled v_scale lj/cut 8.0 0.6 coul/cut 8.0 0.4 coul/cut 8.0
pair_coeff: ! |
1 1 lj/cut 0.02 2.5 8
1 2 lj/cut 0.01 1.75 8
1 3 lj/cut 0.02 2.85 8
1 4 lj/cut 0.0173205 2.8 8
1 5 lj/cut 0.0173205 2.8 8
2 2 lj/cut 0.005 1 8
2 3 lj/cut 0.01 2.1 8
2 4 lj/cut 0.005 0.5 8
2 5 lj/cut 0.00866025 2.05 8
3 3 lj/cut 0.02 3.2 8
3 4 lj/cut 0.0173205 3.15 8
3 5 lj/cut 0.0173205 3.15 8
4 4 lj/cut 0.015 3.1 8
4 5 lj/cut 0.015 3.1 8
5 5 lj/cut 0.015 3.1 8
* * coul/cut 1
* * coul/cut 2
extract: ! ""
natoms: 29
init_vdwl: 749.237031537357
init_coul: -127.494586297384
init_stress: ! |2-
2.1525607963688685e+03 2.1557327421151899e+03 4.6078904881742919e+03 -7.6038602729615206e+02 1.6844266627640316e+01 6.6957549356541904e+02
init_forces: ! |2
1 -2.1092656751925425e+01 2.6988675971196511e+02 3.3315496490210148e+02
2 1.5859534558925552e+02 1.2807631885753918e+02 -1.8817306436807144e+02
3 -1.3530454720678361e+02 -3.8712939850050407e+02 -1.4565941679363837e+02
4 -7.8195539840070643e+00 2.1451967639963558e+00 -5.9041143405612999e+00
5 -2.9163954623584245e+00 -3.3469203159528891e+00 1.2074681739853981e+01
6 -8.2989063447195736e+02 9.6019318342576571e+02 1.1479359629470548e+03
7 5.7874538635311936e+01 -3.3533985555183068e+02 -1.7140659049826711e+03
8 1.4280513303191131e+02 -1.0509295075299345e+02 4.0233495763755388e+02
9 8.0984846358566287e+01 7.9600519879262990e+01 3.5197302607961126e+02
10 5.3089511229361369e+02 -6.0998478582862322e+02 -1.8376190026890427e+02
11 -3.3416993160125812e+00 -4.7792759715873308e+00 -1.0199030124309976e+01
12 2.0837574127335213e+01 9.8678992274266921e+00 -6.6547856883058829e+00
13 7.7163253261199216e+00 -3.2213746930547997e+00 -1.5767800864580894e-01
14 -4.6138299494911639e+00 1.1336312962250332e+00 -8.7660603717255832e+00
15 1.6301594996052212e-02 8.3212544078493291e+00 2.0473863128880430e+00
16 4.6221152690976908e+02 -3.3124444344467344e+02 -1.1865036959698600e+03
17 -4.5568726200724092e+02 3.2159231068141992e+02 1.1980747895060381e+03
18 1.2559081069243214e+00 6.6417071126352401e+00 -9.8829024661057083e+00
19 1.6184514948299680e+00 -1.6594104323923884e+00 5.6561121961572223e+00
20 -3.4526823962510336e+00 -3.1794201827804485e+00 4.2593058942069533e+00
21 -6.9075184494915916e+01 -8.0130885501011278e+01 2.1539206802020570e+02
22 -1.0659100672969126e+02 -2.5122518903211912e+01 -1.6283765584018167e+02
23 1.7515797811309091e+02 1.0400246780074602e+02 -5.2024018223038112e+01
24 3.4171625917777114e+01 -2.0194713552213176e+02 1.0982444762500101e+02
25 -1.4493448920889654e+02 2.0799041369281703e+01 -1.2091050237305346e+02
26 1.0983611557367320e+02 1.8026252731144598e+02 1.2199612526237862e+01
27 4.8962849172262665e+01 -2.1594262411895852e+02 8.6423873663236122e+01
28 -1.7556665080686602e+02 7.2243004627719102e+01 -1.1798867746650107e+02
29 1.2734696054095977e+02 1.4335517724642804e+02 3.2138218235426962e+01
run_vdwl: 719.583657033589
run_coul: -127.40544584254
run_stress: ! |2-
2.1066855251881925e+03 2.1118463017620702e+03 4.3411898896739367e+03 -7.3939094916433964e+02 3.4004309224046892e+01 6.3091802194682043e+02
run_forces: ! |2
1 -1.8063372896871861e+01 2.6678105157873705e+02 3.2402996659149238e+02
2 1.5330358878115447e+02 1.2380492572678898e+02 -1.8151333240574237e+02
3 -1.3354888440944052e+02 -3.7931758440809585e+02 -1.4288689214683646e+02
4 -7.7881294728555828e+00 2.1395223669670709e+00 -5.8946911982403414e+00
5 -2.9015406841040750e+00 -3.3190775902304690e+00 1.2028378254388521e+01
6 -8.0488833369818803e+02 9.1802981835006187e+02 1.0244099127408372e+03
7 5.5465440662485150e+01 -3.1049131627300432e+02 -1.5711945284966396e+03
8 1.3295629283853211e+02 -9.6566834572636509e+01 3.9097872808487460e+02
9 7.8594917874857543e+01 7.6787239820699739e+01 3.4114513928465578e+02
10 5.2093084326233679e+02 -5.9871672888830824e+02 -1.8144904320802175e+02
11 -3.3489474910616370e+00 -4.7299066233626039e+00 -1.0148722292306179e+01
12 2.0817110693939330e+01 9.8621648346024777e+00 -6.7801624810903709e+00
13 7.6705047254095406e+00 -3.1868508087899996e+00 -1.5820764985177732e-01
14 -4.5784791310044675e+00 1.1138053855319887e+00 -8.6502065778611730e+00
15 -2.0858645012343142e-03 8.3343285345071436e+00 2.0653788728248101e+00
16 4.3381526742384807e+02 -3.1216388880293573e+02 -1.1109931745334770e+03
17 -4.2715774864577224e+02 3.0231264864237801e+02 1.1227484174344033e+03
18 1.2031503133104606e+00 6.6109154581424221e+00 -9.8172457746610178e+00
19 1.6542029696015907e+00 -1.6435312394752812e+00 5.6634735276627497e+00
20 -3.4397850729417945e+00 -3.1640002526012512e+00 4.1983600861482540e+00
21 -6.8065111490654829e+01 -7.8373161130023504e+01 2.1145341222255522e+02
22 -1.0497862711706458e+02 -2.4878742273401844e+01 -1.5988817620288421e+02
23 1.7253257365878264e+02 1.0200250230245655e+02 -5.1030905034776815e+01
24 3.5759299481226734e+01 -2.0057859782619599e+02 1.1032111627497152e+02
25 -1.4570195714964908e+02 2.0679748005808605e+01 -1.2162175868970056e+02
26 1.0901403460528100e+02 1.7901644500696690e+02 1.2412674623332103e+01
27 4.8035883250870448e+01 -2.1205445789284894e+02 8.4315888267103702e+01
28 -1.7229323056476886e+02 7.0823266235363889e+01 -1.1557273097021344e+02
29 1.2500312314724302e+02 1.4088629633289813e+02 3.1828931397054006e+01
...