92 lines
5.6 KiB
YAML
92 lines
5.6 KiB
YAML
---
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lammps_version: 17 Feb 2022
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tags: slow
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date_generated: Fri Mar 18 22:17:36 2022
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epsilon: 5e-13
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skip_tests:
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prerequisites: ! |
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pair adp
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pre_commands: ! ""
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post_commands: ! ""
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input_file: in.metal
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pair_style: adp
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pair_coeff: ! |
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* * AlCu.adp Al Cu
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extract: ! ""
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natoms: 32
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init_vdwl: -96.36219053544953
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init_coul: 0
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init_stress: ! |2-
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1.0950940963019309e+02 9.8793143617200286e+01 8.2868514028589203e+01 4.4674243524583641e+00 -1.6359979177752422e+00 3.1824061950082316e+00
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init_forces: ! |2
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1 2.6418556012240524e+00 3.0791110120727834e+00 -4.3456214378906044e-01
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2 -1.2141845894013787e+00 -1.6357864402684945e+00 9.8797759298830901e-01
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3 -2.5754585792526252e-01 1.9004324101935111e+00 -5.7788457649458524e-01
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4 1.2215481704788278e-01 -4.8576918398407010e-01 -1.9299014100870855e+00
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5 -8.1727258278999071e-01 4.5832448973069297e+00 1.2611240957594481e+00
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6 1.4635484515168800e+00 3.3535268222650072e+00 1.2576763798236709e-01
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7 -1.4488054805439372e+00 2.9651178960391880e+00 6.4858435580248630e-01
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8 -1.3770073607813824e+00 -1.5703153898762934e+00 3.3102239898170727e-01
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9 -1.3697614207094917e+00 -2.2764220743553989e+00 -2.0310472165159137e+00
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10 -4.9802855878506413e-01 -7.6763046573537241e-01 -2.9361965034325213e+00
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11 -1.4230052677849754e+00 -5.0334859786147721e+00 2.8633312080499653e+00
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12 -1.2106526197639287e+00 -3.0856321145554388e+00 5.1256612481593822e-01
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13 7.8581642020687426e-01 1.0242142380756333e-01 -1.0380200691043213e+00
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14 1.4047063541049598e+00 2.4026617055765678e-01 1.2109818633912310e+00
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15 -1.1690767391691688e+00 9.4066356394858985e-01 -1.5653707286463201e+00
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16 4.2254765660007410e+00 -3.4672026225176471e+00 1.6342523174158279e+00
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17 2.1343541245137030e+00 4.9430135580079071e+00 1.1900581236812249e+00
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18 -4.2337122974188954e+00 -1.3525510756568251e+00 -1.5575745101497862e+00
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19 -3.1543746354852455e+00 -2.5620907532907506e+00 3.6408570868350071e-01
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20 3.8637992201883486e-01 1.0619428905966560e-01 -8.0546718010180995e-01
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21 2.7369023483518196e+00 3.0915007072198715e+00 9.1269055562841117e-01
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22 1.6989958841939415e-01 -2.8093680327172268e+00 -8.3168495193076331e-01
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23 1.2348249856632112e+00 1.2864017252777045e+00 -2.8129726341997441e+00
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24 3.3579423586745953e+00 2.1120501164465693e+00 2.5290197681570179e+00
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25 2.6074130223214920e+00 5.3982471417457190e-01 -1.5085445988708297e+00
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26 -1.2888296180198777e+00 -2.4575650778301750e+00 3.2508326993677845e+00
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27 -5.9891527786658016e-01 -1.9133108276730251e+00 -1.6067572074939560e+00
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28 8.5820468629457602e-01 1.5139451363119676e+00 1.9835666715849922e+00
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29 5.0935904713279445e-01 3.5669579148382082e+00 -7.4244727417423911e-02
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30 -1.0514674962209756e+00 4.6022227597482734e-01 -1.6698279858900587e+00
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31 -1.4488194920959718e+00 -3.1789190528067137e+00 2.9594105842256515e+00
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32 -2.0773789987296838e+00 -2.1888455436203138e+00 -1.3852152623916831e+00
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run_vdwl: -96.3734477054396
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run_coul: 0
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run_stress: ! |2-
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1.0951004479511994e+02 9.8811690876958494e+01 8.2888847962836564e+01 4.4647274907395618e+00 -1.6370120128669803e+00 3.1799350694512256e+00
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run_forces: ! |2
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1 2.6335998588684562e+00 3.0718713056748426e+00 -4.3533883052139938e-01
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2 -1.2130965248435011e+00 -1.6332850675279018e+00 9.8731476914861804e-01
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3 -2.5840774553985979e-01 1.8994020639949443e+00 -5.7661952344793110e-01
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4 1.2528355266020463e-01 -4.8243055870799778e-01 -1.9255512172616964e+00
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5 -8.1576844641669455e-01 4.5793888293654188e+00 1.2610014118343751e+00
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6 1.4628471254610576e+00 3.3500676329737855e+00 1.2375854450218134e-01
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7 -1.4486431442568142e+00 2.9655818125329838e+00 6.4300795550990542e-01
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8 -1.3787022640845215e+00 -1.5717466998275595e+00 3.3106855030667537e-01
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9 -1.3669610559153875e+00 -2.2775005623760229e+00 -2.0338631409771621e+00
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10 -4.9548531986472533e-01 -7.7008996071212898e-01 -2.9350474821717696e+00
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11 -1.4224562527345270e+00 -5.0338094687683173e+00 2.8593904715509284e+00
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12 -1.2087011193233312e+00 -3.0829096279281289e+00 5.1182767728505318e-01
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13 7.8471366815190979e-01 1.0282659894606264e-01 -1.0352582452260137e+00
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14 1.4064366196299338e+00 2.4429883832495394e-01 1.2101230450834048e+00
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15 -1.1668201827660081e+00 9.4018440130184955e-01 -1.5622141068461959e+00
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16 4.2171613644943520e+00 -3.4643382186863851e+00 1.6317861784965257e+00
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17 2.1376838918048078e+00 4.9432137466293753e+00 1.1907219416870334e+00
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18 -4.2326444593771129e+00 -1.3509032521738131e+00 -1.5594273015627202e+00
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19 -3.1524589317374754e+00 -2.5623951878717328e+00 3.6277951534825598e-01
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20 3.8434418251627672e-01 1.0697323687332358e-01 -8.0614086504594651e-01
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21 2.7349309312679035e+00 3.0875426783244739e+00 9.1007767941983708e-01
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22 1.7287287960198522e-01 -2.8047726299186184e+00 -8.2832831335879464e-01
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23 1.2363533716088724e+00 1.2872828596445158e+00 -2.8090656111273011e+00
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24 3.3561480309646243e+00 2.1114384815764389e+00 2.5304710382098818e+00
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25 2.6074280504378859e+00 5.4071369711839212e-01 -1.5075274158460379e+00
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26 -1.2861527438203963e+00 -2.4549198518427682e+00 3.2518821797827000e+00
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27 -5.9662657311150602e-01 -1.9114718761912197e+00 -1.6095442760753069e+00
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28 8.5847169431506698e-01 1.5141674913883303e+00 1.9840696080927263e+00
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29 5.0666993590991882e-01 3.5646528382237204e+00 -6.9720557975667230e-02
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30 -1.0517587489230662e+00 4.5990454362168903e-01 -1.6684632913670490e+00
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31 -1.4508696109956738e+00 -3.1803634351741605e+00 2.9585845883357167e+00
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32 -2.0793920339826530e+00 -2.1885746588083443e+00 -1.3857549757828296e+00
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...
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