add a unit test for MS-MEAM
This commit is contained in:
Axel Kohlmeyer
94
unittest/force-styles/tests/atomic-pair-meam_ms.yaml
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94
unittest/force-styles/tests/atomic-pair-meam_ms.yaml
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---
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lammps_version: 22 Dec 2022
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tags: slow
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date_generated: Thu Jan 26 15:27:03 2023
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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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3.3502530994900699e+03 3.6405858278699407e+03 3.6349804214165547e+03 -3.1609283411508039e+02 -7.9448207656135153e+01 -1.9854140603340727e+02
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init_forces: ! |2
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1 1.2872255079741514e+01 -7.5031848810810864e-01 4.5969595156096510e+01
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2 -3.9028679722038632e+01 -1.5647800180326567e+02 -1.6643992152928173e+00
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3 -6.1521549955194672e+01 2.6970968316419874e+02 -9.6866430262650326e+01
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4 3.1462579880342336e+01 4.0240291291218455e+01 1.1654869213327775e+01
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5 1.4859248182951113e+01 -3.4132880749392825e+01 6.7430378007130244e+01
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6 6.4609571260694096e+00 -3.8973222482916441e+01 -2.8510000379627442e+01
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7 7.8114612113500250e+00 -1.0421431668544374e+01 -4.2887607385766536e+01
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8 -4.8934215863351795e+01 -6.3567347969802590e-01 1.1845972792272754e+02
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9 9.4089549606898402e+01 -7.4342942103394511e+00 2.5331198575951383e+01
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10 1.5130369934140692e+01 -5.9245630928969938e+01 -6.7469126603400198e+01
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11 -2.5176547213746847e+01 1.1577205529172168e+02 -2.2897457133540517e+01
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12 6.2237686199502349e+01 2.0501996047945163e+01 -2.8805091517252826e+01
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13 -5.9438589221526925e+01 3.0453092653824072e+01 -1.9919245831196157e+01
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14 6.9128305482543766e+01 -7.7400771634148342e+01 3.3376079908119145e+01
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15 -4.9671207786831857e+01 -4.9520814527298228e+01 8.4325181097614305e+01
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16 -1.1782591146017666e+01 -3.2478963020209051e+01 1.5503663677714293e+01
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17 9.0881787245915220e+00 6.2377477671714963e+01 -4.0411006180232363e+01
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18 -4.2285082775720454e+01 2.4883979527636967e+01 -4.4858149086530510e+00
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19 -8.0259798420493979e+01 9.6356660229207137e+01 6.0543230952477984e+01
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20 8.0924547938759346e+01 7.1034504027236025e+01 -7.1958482512489610e+01
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21 1.0833434220705425e+02 -1.5973910256481020e+02 -2.5432700070393153e+01
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22 -2.3754601906353900e+00 5.2216955012971823e+01 4.7112051341131576e+00
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23 -2.7227169255996543e+01 8.1968603165764222e+01 4.6535834898716878e+01
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24 -2.9230758067555616e+01 6.5909555829367733e+01 -2.8250697734131258e+01
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25 -5.1310041582953993e+01 -3.0895272949222822e+01 -5.4271286813003794e+00
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26 3.9605941911194620e+01 -5.5919050176828883e+01 -1.0209061328106253e+01
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27 8.2934427989660890e+01 6.1956200199325636e+01 5.0072108788590960e+01
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28 -7.8572755094413296e+01 -3.9613391730681300e+01 -2.6183413623428891e+00
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29 6.9475725072041925e+01 -6.0535433603583563e+01 -1.4566536349135829e+01
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30 -2.4347184151182930e+01 -1.9359391333689970e+02 -2.6718379302915952e+01
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31 7.7351971629808688e+01 -7.0102650745312999e+01 -5.4615048867524763e+01
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32 -1.5060591772899014e+02 8.4489763988097266e+01 2.9799482293372058e+01
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run_vdwl: 682.3107192428497
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run_coul: 0
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run_stress: ! |2-
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3.2247564044913129e+03 3.3749506031067485e+03 3.3223794967215117e+03 -2.8460979167554797e+02 -7.2614457076660575e+00 -3.1510685747732862e+02
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run_forces: ! |2
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1 -1.2037185973996296e+01 -2.5090364403764944e+01 1.4014184973113366e+01
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2 -3.7365848425239264e+01 -1.5871199357658887e+02 3.7846333470446991e+00
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3 -3.2057228694304293e+01 2.5316344962361612e+02 -6.0679585186816752e+01
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4 2.9086197614116237e+01 4.8267528016068823e+01 4.3387429619749920e+00
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5 -1.1672554618399744e+01 -2.6840760926124332e+01 4.9694308545223279e+01
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6 1.1892092913978592e+01 -4.9360840569608243e+01 -2.3083171938147949e+01
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7 2.1084251901459215e+01 -4.8251731643401072e+00 -3.8474871193885967e+01
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8 -5.7775944085787714e+01 1.3522956442661442e+01 1.1661345819661486e+02
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9 7.2926105059437930e+01 4.8686056096860133e+00 2.3817134806042311e+01
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10 1.7307367990304396e+01 -3.0865570121704572e+01 -1.2314307646704794e+01
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11 -1.1341297645054201e+01 9.1441145595173211e+01 -2.1806407500802493e+01
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12 4.0645024127126625e+01 1.2207243511090397e+01 -2.6757649464936929e+01
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13 -5.2283270287937697e+01 3.4023912643812679e+01 -1.9030352703627774e+01
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14 8.4403128243303399e+01 -9.3773678297574406e+01 1.6481720093363641e+01
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15 -4.2790833192154764e+01 -4.3242943642279130e+01 7.1075696811865868e+01
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16 -1.5041912007490836e+01 -3.3544044565611586e+01 2.4823109532967212e+01
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17 -9.6413207346836316e-01 4.5826021602656141e+01 -3.9155163702194102e+01
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18 -2.0337015515785971e+01 7.2815285567550134e+00 -8.2049879725129813e+00
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19 -6.4105384732081120e+01 1.1564665740933788e+02 2.4163791756721466e+01
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20 8.5723654185276146e+01 8.3354105531647818e+01 -6.6380939444134356e+01
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21 7.2614253221132458e+01 -1.0858997173537107e+02 -9.7505297776024449e+00
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22 -7.0420361713052930e+00 5.3431098224890221e+01 3.3089063930822551e+00
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23 -2.6591358240682062e+01 5.7408565880721866e+01 2.7437106471305679e+01
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24 -4.1792038450554799e+01 5.1730557789864775e+01 -4.0814677464080816e+01
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25 -4.1432062506590214e+01 -2.5839213423062226e+01 4.2240164846210408e+00
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26 4.7210066329871566e+01 -5.2462761136081880e+01 -7.3222050314410501e+00
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27 7.1880187551772764e+01 6.4264938765955392e+01 4.3600944370341068e+01
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28 -8.4540787660053340e+01 -3.5402262816619938e+01 -1.8100280797937039e+01
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29 6.9538301274653790e+01 -6.3441028093040622e+01 -1.4636386232064458e+01
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30 -1.0347208112535196e+01 -1.7647584813608077e+02 7.2581082578181517e+00
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31 5.5139777976761025e+01 -4.2081916983382541e+01 -4.6602437208067727e+01
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32 -1.0993230999577290e+02 3.4110056387297462e+01 1.8478090262857769e+01
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...
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