must remove unit test for meam/ms since potentials were removed
This commit is contained in:
Axel Kohlmeyer
@ -1,94 +0,0 @@
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---
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lammps_version: 7 Feb 2024
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tags: slow
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date_generated: Wed Feb 28 17:07:42 2024
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epsilon: 2.5e-12
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skip_tests:
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prerequisites: ! |
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pair meam/ms
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pre_commands: ! |
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variable newton_pair delete
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if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on"
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post_commands: ! ""
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input_file: in.metal
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pair_style: meam/ms
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pair_coeff: ! |
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* * library.msmeam H Ga4 HGa.msmeam H Ga4
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extract: ! |
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scale 2
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natoms: 32
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init_vdwl: 785.6030480758675
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init_coul: 0
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init_stress: ! |2-
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3.3484562777721521e+03 3.6420237714822438e+03 3.6353392995221716e+03 -3.1708756217128752e+02 -7.7972133915567312e+01 -1.9763732315997078e+02
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init_forces: ! |2
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1 1.2671882952049245e+01 -1.3853231851077510e+00 4.5439363666101173e+01
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2 -3.8831765890428208e+01 -1.5598031052421931e+02 -1.8130309648194238e+00
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3 -6.1494363653409785e+01 2.6941705868913857e+02 -9.6911726427029521e+01
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4 3.1464910628044116e+01 4.0207585968399570e+01 1.2103864047414767e+01
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5 1.4903052489944621e+01 -3.4527783082194034e+01 6.6654211762662953e+01
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6 5.5548661222686047e+00 -3.9623462470037410e+01 -2.8613497963820279e+01
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7 8.0397023763303324e+00 -1.0757727989654303e+01 -4.3166301457121655e+01
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8 -4.7852982145265067e+01 -4.5739689932561944e-02 1.1843318640063390e+02
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9 9.3964008212392528e+01 -7.2172885595082938e+00 2.5433781685526100e+01
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10 1.5271997609830436e+01 -5.8803169091726673e+01 -6.7108575386479288e+01
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11 -2.5045971665663821e+01 1.1625946130045016e+02 -2.3085965300813825e+01
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12 6.2629055188396414e+01 2.0611095490210126e+01 -2.8436306261149859e+01
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13 -5.9236259945824884e+01 3.0240277910808498e+01 -1.9273929877935466e+01
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14 6.8663923609350405e+01 -7.7397309055975725e+01 3.3069829655105920e+01
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15 -4.9647288254699909e+01 -4.9489231564386692e+01 8.4478943742851953e+01
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16 -1.2170657087644635e+01 -3.2040178726180827e+01 1.4894301261010035e+01
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17 8.8923416811864868e+00 6.2137744083574610e+01 -4.0135012964265592e+01
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18 -4.1397401572483183e+01 2.5783976616022077e+01 -4.0437450156810772e+00
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19 -7.9531558557888033e+01 9.6620429213911947e+01 6.0896893032878161e+01
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20 8.1086619135335383e+01 7.0912440236148569e+01 -7.1683775489576050e+01
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21 1.0782008087175012e+02 -1.5990396045249986e+02 -2.5346325379258598e+01
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22 -2.2473039860970294e+00 5.2408111378634587e+01 4.9048274485706003e+00
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23 -2.7403676909994125e+01 8.1791101929225192e+01 4.6914817444621839e+01
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24 -3.0326733771468501e+01 6.5019994519315844e+01 -2.8273999335586893e+01
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25 -5.1399449796211421e+01 -3.1235356363355280e+01 -5.1117557575884405e+00
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26 3.9830854256806596e+01 -5.5977510234235112e+01 -1.0703040355620866e+01
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27 8.2947330460814442e+01 6.2103713508335836e+01 5.0160761445057645e+01
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28 -7.8724584730369727e+01 -3.9670230601217270e+01 -2.7333809658021124e+00
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29 6.8825650256056235e+01 -6.1113096673842620e+01 -1.5031235234703393e+01
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30 -2.4157792055811530e+01 -1.9333002107500442e+02 -2.6525581060126832e+01
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31 7.7150429127214139e+01 -6.9426709034866391e+01 -5.5252913067136127e+01
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32 -1.5024891495451018e+02 8.4411417529769210e+01 2.9865316672080176e+01
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run_vdwl: 682.3135170292994
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run_coul: 0
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run_stress: ! |2-
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3.2220423802202231e+03 3.3749844973876429e+03 3.3217643573058244e+03 -2.8493376779188281e+02 -5.1850956493150733e+00 -3.1548413267512802e+02
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run_forces: ! |2
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1 -1.2080548564836072e+01 -2.5477429439416710e+01 1.3806658731417755e+01
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2 -3.7225520761818601e+01 -1.5818788485602025e+02 3.6451090218322113e+00
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3 -3.2025464407673795e+01 2.5325620480420051e+02 -6.1031861941385266e+01
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4 2.8988993769053742e+01 4.8033753615324457e+01 4.5694168356438283e+00
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5 -1.2111374313827447e+01 -2.6961881177725004e+01 4.9632634513889542e+01
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6 1.1311954816991424e+01 -5.0058087854226159e+01 -2.3204914001781273e+01
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7 2.1516323786702536e+01 -5.0655040143290933e+00 -3.8825663342733620e+01
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8 -5.6894831060887554e+01 1.3949056084318798e+01 1.1660108213204735e+02
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9 7.2998009821741320e+01 4.8416842517465923e+00 2.3999831954683799e+01
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10 1.7317912093622368e+01 -3.0947927635823405e+01 -1.2110169744224052e+01
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11 -1.1067246227356863e+01 9.1960655066099605e+01 -2.2189177432965508e+01
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12 4.1022329509360503e+01 1.2454231845197597e+01 -2.6395875385015671e+01
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13 -5.2111607038923381e+01 3.3882585667855231e+01 -1.8629522935187623e+01
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14 8.4036225281616041e+01 -9.3803437140562750e+01 1.6331247969198998e+01
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15 -4.2720657484421395e+01 -4.3226247350447558e+01 7.1228336312410107e+01
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16 -1.5337511847731712e+01 -3.3391288191194008e+01 2.4548585347623519e+01
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17 -1.1747625966656585e+00 4.5776133215622977e+01 -3.9163692487889747e+01
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18 -1.9491081233389249e+01 8.1566249764824512e+00 -7.8409414667475472e+00
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19 -6.3157066638040050e+01 1.1562375461943864e+02 2.4100335394819872e+01
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20 8.5633177613771736e+01 8.3249649056120163e+01 -6.5949837133210536e+01
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21 7.2627995354135379e+01 -1.0905523323056843e+02 -9.7050849900191878e+00
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22 -6.9254927960387569e+00 5.3565487765173124e+01 3.5264724633499451e+00
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23 -2.6913648610060896e+01 5.7376365847813567e+01 2.7795031305112104e+01
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24 -4.2988718884544781e+01 5.0965555337988739e+01 -4.0879720794423847e+01
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25 -4.1545681275179334e+01 -2.6070548274497312e+01 4.6030493990981363e+00
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26 4.7343706717511481e+01 -5.2491830895913587e+01 -7.5334343348923181e+00
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27 7.1967929368447670e+01 6.4565679128450881e+01 4.3787238332434981e+01
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28 -8.4353146891369605e+01 -3.5766877650630498e+01 -1.8194167121606220e+01
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29 6.8890904369057438e+01 -6.3904080920499425e+01 -1.5203579536664831e+01
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30 -1.0556200802502623e+01 -1.7613156919674918e+02 7.5443620074181723e+00
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31 5.4944350533734486e+01 -4.1411243100978645e+01 -4.7232700660537759e+01
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32 -1.0991925160047839e+02 3.4293649647748623e+01 1.8370951588304823e+01
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...
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