forked from lijiext/lammps
add test for pair style coul/diel
This commit is contained in:
Axel Kohlmeyer
parent
e217635e9a
commit
7d26fbc6e2
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@ -0,0 +1,85 @@
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---
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lammps_version: 21 Jul 2020
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date_generated: Fri Aug 7 16:48:04 202
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epsilon: 1e-13
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prerequisites: ! |
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atom full
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pair coul/diel
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pre_commands: ! ""
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post_commands: ! |
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pair_modify mix arithmetic
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input_file: in.fourmol
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pair_style: coul/diel 8.0
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pair_coeff: ! |
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* * 78. 1.375 0.112
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extract: ! ""
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natoms: 29
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init_vdwl: 0
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init_coul: -1584.6301811295
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init_stress: ! |-
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-1.1401563810140906e+03 -7.6376800264344706e+02 -1.7770778584720485e+03 -1.5605607206581135e+02 -2.3548453415221383e+02 -1.0526499057346052e+02
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init_forces: ! |2
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1 5.4047806971213696e+01 4.6786977877740618e+01 -6.1151021045845951e+01
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2 -5.2973228244065702e+01 -4.3592910961551105e+01 6.2347945465222693e+01
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3 -2.9070416996409647e+00 -3.3460163478665907e+00 -7.7105675440790611e-01
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4 1.5852522688279342e+00 -4.4350464065004974e-01 1.1243153585361074e+00
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5 3.2613743250691202e-01 5.1425659662667367e-01 -1.6030346459091007e+00
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6 2.4328644117364877e+02 -2.7865425310997301e+02 -3.1681342067659256e+02
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7 -1.8520500447952724e+01 9.4994429076330448e+01 4.7392345925402310e+02
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8 -1.8443125903600964e+02 1.7996499882438863e+02 -8.1495852582813200e+01
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9 -1.8741854137568641e+01 -2.0183449703560353e+01 -8.2932503538339404e+01
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10 -2.0303858867964152e+01 2.8112055217742412e+01 1.1791150719569991e+01
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11 -1.2941459050167337e+00 -3.2057007948175551e+00 -5.2599561002983100e+00
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12 1.5991986826592864e+01 1.7746453197410737e+01 -1.6408069041679830e+01
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13 -2.7042493585470986e+01 1.0697155736133272e+01 5.0906119251068993e-01
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14 9.9243520684430777e+00 -2.0233493652797372e+00 2.5736966275796512e+01
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15 6.9924859183476940e-01 -2.6827705979786238e+01 -9.5558585559419580e+00
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16 -1.6291133838348588e+02 1.1331411713651732e+02 4.3370380171337553e+02
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17 1.6326449497410945e+02 -1.1385355275940483e+02 -4.3314592703720626e+02
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18 -2.3427300511184213e-01 5.7948053686131431e+01 -2.5861429519013660e+02
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19 1.3630527559251757e+02 8.7005848851599666e+01 1.6599634822841810e+02
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20 -1.3607100258740678e+02 -1.4495390253773118e+02 9.2617946961720023e+01
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21 6.2989894802668815e+01 8.0114608021550396e+01 -2.4229121793482119e+02
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22 1.1639044439016919e+02 2.7806159763853344e+01 1.8470748125927656e+02
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23 -1.7938033919283799e+02 -1.0792076778540374e+02 5.7583736675544621e+01
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24 -5.8282884505473532e+01 2.1472867346283437e+02 -1.3020408674288879e+02
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25 1.6874042184021738e+02 -2.8007906931929401e+01 1.4219033782987842e+02
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26 -1.1045753733474479e+02 -1.8672076653090542e+02 -1.1986251086991221e+01
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27 -2.5517470926972976e+01 2.3923383991893124e+02 -7.9462962191665156e+01
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28 1.6767931231659799e+02 -7.2921408226350152e+01 1.1368791383676802e+02
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29 -1.4216184138962501e+02 -1.6631243169258107e+02 -3.4224951645102870e+01
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run_vdwl: 0
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run_coul: -2092.61621052671
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run_stress: ! |-
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-2.5835542711961170e+02 -4.0830594354577454e+02 -8.0832344995945766e+02 1.6551306630429931e+02 -6.0859844175845382e+01 2.1537987958590304e+02
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run_forces: ! |2
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1 5.0207261735861927e+01 4.4093840121759534e+01 -5.4843966898253484e+01
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2 -4.9240956739653328e+01 -4.1348472014801196e+01 5.5832090002875724e+01
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3 -2.8892070493539128e+00 -2.8293230589520788e+00 -5.5683054464161952e-01
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4 1.6092163492725446e+00 -4.3232640484940460e-01 1.1715304062750105e+00
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5 3.2110655492472651e-01 5.0864720336398239e-01 -1.6078702016291260e+00
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6 2.3252020169366273e+02 -2.1321754275707110e+02 2.7228690450445402e+01
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7 5.0301322868105167e+00 2.5571822388820774e+01 1.7812213334376412e+02
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8 -2.0450916247097010e+02 1.8976668464848589e+02 -1.2876074806221098e+02
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9 -2.2125285294273056e+01 -1.4005381762430083e+01 -7.9778206165934250e+01
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10 -9.1532664051386838e+00 1.6347005897933350e+01 9.0674827410641790e+00
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11 -1.5257249690854073e+00 -3.9164663917087243e+00 -6.3481217473734093e+00
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12 1.2649597033606225e+01 1.3667078715053833e+01 -1.4669183309607776e+01
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13 -2.3090094450895993e+01 8.7998855993439697e+00 2.8354306696230930e-01
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14 8.9627215611514579e+00 -1.3782358705138984e+00 2.2845519082416089e+01
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15 1.1110244249991956e+00 -2.1431648121799217e+01 -8.2160322373480259e+00
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16 -5.4861609538399563e+01 3.9003052969814945e+01 1.4686184379874288e+02
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17 5.4984045277480924e+01 -3.9198621162450515e+01 -1.4663187372554722e+02
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18 -9.7749169667518210e-01 5.7055448637731878e+01 -2.5802459627857917e+02
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19 6.8992902062645143e+01 2.9955230922360169e+01 1.5034324025620501e+02
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20 -6.8015410365970098e+01 -8.7010679560092086e+01 1.0768135602237436e+02
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21 7.4727897615920085e+01 8.2648732368076963e+01 -2.5978639132895773e+02
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22 -6.6463839603807656e+01 -5.4094367992894824e+01 1.1602527437490761e+02
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23 -8.2640580121124287e+00 -2.8554364375182132e+01 1.4376111695405010e+02
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24 -6.2543493971558348e+01 2.3879742647042542e+02 -1.4037567194054481e+02
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25 -1.1982132618469649e+01 -1.4514958652416922e+02 4.5739839007275478e+01
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26 7.4525626590027940e+01 -9.3647839946256227e+01 9.4635832933269256e+01
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27 -4.1919989608558296e+01 2.6320965441100014e+02 -8.6870900359954021e+01
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28 6.3606406332803829e+00 -1.3867824190866168e+02 3.7007526659684544e+01
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29 3.5559348975277913e+01 -1.2453141250233848e+02 4.9863373700269470e+01
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...
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