add test for lj/cut/tip4p/cut
This commit is contained in:
Axel Kohlmeyer
95
unittest/force-styles/tests/mol-pair-lj_cut_tip4p_cut.yaml
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95
unittest/force-styles/tests/mol-pair-lj_cut_tip4p_cut.yaml
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---
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lammps_version: 21 Jul 2020
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date_generated: Tue Aug 4 00:08:57 202
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epsilon: 1e-13
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prerequisites: ! |
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atom full
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pair lj/cut/tip4p/cut
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pre_commands: ! |
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variable newton_pair delete
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variable newton_pair index on
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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: lj/cut/tip4p/cut 5 2 5 1 0.15 10.0
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pair_coeff: ! |
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1 1 0.02 2.5
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2 2 0.0 1.0
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2 4 0.005 0.5
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3 3 0.02 3.2
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4 4 0.015 3.1
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5 5 0.015 3.1
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extract: ! |
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epsilon 2
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sigma 2
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cut_coul 0
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natoms: 29
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init_vdwl: 584.670383161597
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init_coul: -128.977932168035
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init_stress: ! |2-
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1.4231788668968429e+03 1.6927574767724261e+03 3.8078398168257504e+03 -1.0764787790650696e+03 -2.0803003943962983e+02 7.2362441321593531e+02
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init_forces: ! |2
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1 1.3685076237497921e+02 3.9938821720012220e+02 1.4670208005238968e+02
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2 9.0831848103278351e-02 -3.3313499027414042e+00 -1.2979093715118299e+00
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3 -1.4545919698213564e+02 -3.8860035342587304e+02 -1.3922529274243627e+02
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4 2.0451930122273901e-01 1.9998707505206059e-01 -1.9241529187480502e-01
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5 -4.0641917540788286e-01 6.8305809252357585e-01 -8.1657240858196867e-02
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6 -8.3005254010483441e+02 9.6027302935298758e+02 1.1479396193868151e+03
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7 5.7965799397930574e+01 -3.3542576215961554e+02 -1.7140610309344002e+03
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8 2.2225178154228578e+02 -1.9967111112394331e+01 7.5267414307456966e+02
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9 1.6389055151637297e+00 -5.6390633543953870e+00 1.5311382036446766e+00
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10 5.2847373884576496e+02 -6.1581374394089164e+02 -1.9338541651113385e+02
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11 -1.0650139622803310e+00 1.3236640560743722e+00 -5.2793717146291574e-01
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12 2.5409781942525186e+01 1.5668165489039685e+01 -1.2455369942020832e+01
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13 -3.8402453550913235e-01 1.8207125947890837e-01 -1.7705990497731289e-01
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14 -1.2512809595558640e+00 5.7459561642481449e-01 -2.8979110225243121e-01
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15 2.0365418860293560e-01 -1.2414160528552476e-01 -9.9240093291718068e-01
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16 4.6129519562627820e+02 -3.2953707101679004e+02 -1.1861891151002549e+03
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17 -4.5520722245183856e+02 3.2122612632014523e+02 1.1988324451177598e+03
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18 1.0743707732075643e-01 4.7708085939928919e+00 -8.4413424342163204e+00
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19 1.7141655109952687e+00 -1.6053719639650721e+00 6.5795299293212599e+00
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20 -3.3084525007896382e+00 -5.6180547380703150e+00 4.8413072040789036e+00
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21 9.3280739780820443e-01 3.1537173825438378e+00 -7.8568349917788334e+00
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22 3.7050652612958657e+00 1.4003826804296502e+00 5.0400300091900805e+00
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23 -6.8171671139915162e+00 -4.4579919295941908e+00 2.3028567081889286e+00
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24 -8.7255143168850235e-01 7.8448375432859114e+00 -3.8112987366481188e+00
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25 5.0290773121564376e+00 -9.4339583438843400e-01 4.1845154167803242e+00
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26 -4.6561811432502953e+00 -7.1621093380192180e+00 -6.6864416050653208e-01
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27 -1.0468877328824875e+00 9.2905066770498319e+00 -3.6991349617673341e+00
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28 8.5365856050054738e+00 -2.4636423220451302e+00 4.2276358718634395e+00
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29 -3.8831706532739356e+00 -5.2900046950811053e+00 -1.5026494435836046e+00
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run_vdwl: 102.201551627136
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run_coul: -113.741038555643
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run_stress: ! |2-
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4.0014600129344200e+02 4.7040479159512131e+02 2.6187982187362940e+02 -3.3090359512659597e+02 -8.0167395608208707e+01 1.2621079474133124e+02
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run_forces: ! |2
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1 3.1753236607870527e+01 8.3621965560621064e+01 3.0316315705469126e+01
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2 1.4286521816346817e-01 -2.2824033053781676e+00 -7.5551028598716607e-01
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3 -2.3574844485150459e+02 9.7602108049923189e+01 8.4388085098137793e+01
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4 -8.8996147506143097e-02 3.2157993972313093e-01 -2.6834896820998838e-01
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5 -5.1176916574565534e-01 6.2243255603457825e-01 3.0305994432614902e-01
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6 1.0988105846786355e+02 -9.6340673534605699e+01 -1.2877648279860219e+02
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7 4.4591402242519891e+00 -1.1562262283680836e+01 -3.8449891020868478e+01
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8 -1.8500965167232737e+00 3.2142650056503392e+01 1.0393367138995389e+02
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9 1.6031489636542831e+00 -6.7043927734105306e+00 9.3597428383141301e-01
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10 3.9843477308596469e+01 -6.6883715988133289e+01 -8.8591575899663255e+01
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11 -1.2251023797384710e+00 1.4050643967343674e+00 -8.2053525232354940e-01
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12 2.1038151524680664e+01 1.6333275303649856e+01 -1.0224098598118850e+01
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13 -3.5460666553890013e-01 3.4985635732495085e-01 -2.8587446855444615e-01
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14 -1.5532009832170448e+00 6.6724072634342102e-01 -4.7736439663808239e-01
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15 1.8618156771424255e-01 -1.8742423255956700e-01 -1.0508719656263246e+00
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16 5.0203980325375476e+01 -6.4427827617601864e+01 1.3348341161221096e+01
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17 -1.7324426977223428e+01 1.5943360667512028e+01 3.6242060039458565e+01
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18 -5.1241102539663741e-01 4.6504778154450488e+00 -7.5635987942225089e+00
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19 2.1299065183839345e+00 -1.7007859776984058e+00 6.5142740712969927e+00
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20 -3.2615904151011352e+00 -5.6090817211786161e+00 4.2429891830803017e+00
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21 8.0725664470101466e-01 3.0937836217001409e+00 -7.2913744396245024e+00
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22 3.9626147738858628e+00 1.5703953178352748e+00 4.8509809061089939e+00
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23 -7.0701622215717324e+00 -4.4624511069210673e+00 2.0542173473160599e+00
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24 -9.5073882777578100e-01 8.5254907477746880e+00 -5.0322651147010440e+00
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25 5.5723193594212104e+00 -7.0640302764433882e-01 4.4527213493097140e+00
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26 -4.8649545576039950e+00 -7.4562686931111752e+00 -1.0189291230630704e+00
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27 -1.5560829938132452e+00 9.3812896556818455e+00 -3.7919414490477714e+00
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28 8.9221125088199820e+00 -2.5727956403610084e+00 4.4191995401320501e+00
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29 -3.6328662849226316e+00 -5.3344848705224015e+00 -1.6032274443909087e+00
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...
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@ -5,6 +5,7 @@ epsilon: 1e-13
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prerequisites: ! |
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atom full
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pair lj/cut/tip4p/long
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kspace pppm/tip4p
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pre_commands: ! |
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variable newton_pair delete
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variable newton_pair index on
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@ -5,6 +5,7 @@ epsilon: 5e-13
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prerequisites: ! |
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atom full
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pair lj/cut/tip4p/long
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kspace pppm/tip4p
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pre_commands: ! |
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variable newton_pair delete
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variable newton_pair index on
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