95 lines
5.8 KiB
YAML
95 lines
5.8 KiB
YAML
---
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lammps_version: 29 Aug 2024
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tags: slow
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date_generated: Fri Sep 27 14:17:24 2024
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epsilon: 2.5e-11
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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: 785.8717242418628
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init_coul: 0
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init_stress: ! |2-
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3.3495532442374852e+03 3.6432232807542064e+03 3.6365677037507535e+03 -3.1719725584382360e+02 -7.8010203158766885e+01 -1.9773004470467086e+02
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init_forces: ! |2
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1 1.2678031763768246e+01 -1.3854742508554718e+00 4.5454792887005731e+01
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2 -3.8844981281875995e+01 -1.5603552819975877e+02 -1.8118923154738256e+00
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3 -6.1521100806352393e+01 2.6952064016220777e+02 -9.6945673391405251e+01
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4 3.1474918811637131e+01 4.0221864481237098e+01 1.2106991684033252e+01
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5 1.4909314739281982e+01 -3.4536196834067184e+01 6.6680113316670372e+01
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6 5.5607589249640776e+00 -3.9634976929591176e+01 -2.8624069008648654e+01
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7 8.0414671017475250e+00 -1.0757410086264327e+01 -4.3180176341738033e+01
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8 -4.7873817108912888e+01 -4.7420260529060343e-02 1.1847882375259158e+02
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9 9.3996311097334058e+01 -7.2230333911033835e+00 2.5439738584791549e+01
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10 1.5276599260379086e+01 -5.8829432213236764e+01 -6.7137053986625617e+01
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11 -2.5054152079132052e+01 1.1629384609515466e+02 -2.3089487061908105e+01
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12 6.2647097499564396e+01 2.0615344433669222e+01 -2.8446593251382438e+01
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13 -5.9256263857726850e+01 3.0249354974368117e+01 -1.9285948232134174e+01
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14 6.8692971659580280e+01 -7.7423992900729019e+01 3.3088032924225352e+01
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15 -4.9664996131324450e+01 -4.9505326080123282e+01 8.4506814079408798e+01
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16 -1.2171749225905778e+01 -3.2053078930294205e+01 1.4901314161249992e+01
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17 8.9019136643456704e+00 6.2170468054303171e+01 -4.0153594811039476e+01
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18 -4.1412343566976787e+01 2.5794429840154532e+01 -4.0452395104665770e+00
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19 -7.9564629952098812e+01 9.6651354759152042e+01 6.0917538476309034e+01
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20 8.1113225492719948e+01 7.0936914728750452e+01 -7.1709964771002802e+01
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21 1.0786611258149451e+02 -1.5995593790998802e+02 -2.5357133081597116e+01
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22 -2.2483895934790117e+00 5.2422862488362668e+01 4.9054605585862063e+00
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23 -2.7411037080061696e+01 8.1824682560423952e+01 4.6924090717621404e+01
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24 -3.0337790467628789e+01 6.5042256803587094e+01 -2.8281618777457169e+01
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25 -5.1415393535843094e+01 -3.1244066397305112e+01 -5.1143010322252600e+00
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26 3.9844215835017884e+01 -5.6005352146508933e+01 -1.0697304736074248e+01
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27 8.2979029329921474e+01 6.2118434060881889e+01 5.0173878089540807e+01
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28 -7.8756083263727049e+01 -3.9682964173922336e+01 -2.7297307297757669e+00
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29 6.8847386805449901e+01 -6.1132449248608829e+01 -1.5035416587044770e+01
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30 -2.4167347842918304e+01 -1.9339953044247520e+02 -2.6538712090889941e+01
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31 7.7180780195802967e+01 -6.9452945194801330e+01 -5.5269947455868873e+01
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32 -1.5031005896904509e+02 8.4442662147909857e+01 2.9876267940724031e+01
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run_vdwl: 682.5163056385919
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run_coul: 0
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run_stress: ! |2-
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3.2230508407097536e+03 3.3760038825364995e+03 3.3227514025504679e+03 -2.8503754654683991e+02 -5.2173119201137954e+00 -3.1564189857665059e+02
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run_forces: ! |2
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1 -1.2090173295580399e+01 -2.5487883945517630e+01 1.3808838454744908e+01
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2 -3.7237910628063261e+01 -1.5824464170923355e+02 3.6503404792558127e+00
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3 -3.2043035190157688e+01 2.5334019834530716e+02 -6.1034051445150155e+01
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4 2.8998234751624985e+01 4.8055299345669440e+01 4.5656027808244133e+00
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5 -1.2112869933423042e+01 -2.6974221683197079e+01 4.9628143533381760e+01
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6 1.1320499764680376e+01 -5.0075627603859388e+01 -2.3210788856798693e+01
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7 2.1525286596972293e+01 -5.0612198361667318e+00 -3.8835531029268516e+01
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8 -5.6920318481334483e+01 1.3956984193319112e+01 1.1664367763180698e+02
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9 7.3014299955127811e+01 4.8453448145331830e+00 2.4005633336000450e+01
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10 1.7334247568589937e+01 -3.0951264895930947e+01 -1.2098494158427552e+01
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11 -1.1068236390689501e+01 9.1978964379138006e+01 -2.2192310200658977e+01
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12 4.1024777584281992e+01 1.2450909775738268e+01 -2.6406356553381471e+01
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13 -5.2125188945456109e+01 3.3894870845912308e+01 -1.8641032580242040e+01
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14 8.4073387111870915e+01 -9.3839905507037258e+01 1.6333318901064604e+01
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15 -4.2733775860448283e+01 -4.3238316015855247e+01 7.1246856036892538e+01
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16 -1.5340501821929074e+01 -3.3400662017224057e+01 2.4562380519255392e+01
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17 -1.1715139816660738e+00 4.5788292882495313e+01 -3.9174666280409781e+01
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18 -1.9491459474534334e+01 8.1545423197633173e+00 -7.8445502241667988e+00
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19 -6.3181153697293830e+01 1.1567329898860092e+02 2.4099836723818225e+01
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20 8.5663613243830795e+01 8.3281929350100455e+01 -6.5972056492100549e+01
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21 7.2638295944390450e+01 -1.0906810299911923e+02 -9.7045146810280265e+00
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22 -6.9298621647527145e+00 5.3582152832265017e+01 3.5256360655260721e+00
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23 -2.6920557734805946e+01 5.7391375795608639e+01 2.7792756121832976e+01
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24 -4.3008239583617986e+01 5.0977860095270927e+01 -4.0896731412242126e+01
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25 -4.1555323363040571e+01 -2.6076701895225362e+01 4.6068938613354327e+00
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26 4.7357611379697481e+01 -5.2514920519809515e+01 -7.5300304334859138e+00
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27 7.1991802256166125e+01 6.4584586687828136e+01 4.3795127790491549e+01
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28 -8.4388730240114583e+01 -3.5773741223229699e+01 -1.8202647600037025e+01
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29 6.8913997789826411e+01 -6.3928093090711798e+01 -1.5208106689199704e+01
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30 -1.0554586739550208e+01 -1.7619073621537578e+02 7.5539030147881272e+00
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31 5.4956113366880004e+01 -4.1415704831825025e+01 -4.7244672552358615e+01
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32 -1.0993872978748152e+02 3.4285133337768080e+01 1.8377595937936768e+01
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...
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