71 lines
3.2 KiB
Groff
71 lines
3.2 KiB
Groff
LAMMPS (20 Aug 2010)
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# HfO2 polymorphs: Monoclinic HfO2 NVT @ 300K
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units metal
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atom_style charge
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dimension 3
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boundary p p p
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read_data data.m-HfO2
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triclinic box = (0 0 0) to (30.7704 25.957 26.4845) with tilt (0 -4.46691 0)
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1 by 1 by 1 processor grid
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1800 atoms
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#read_data data.t-HfO2
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#read_data data.c-HfO2
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mass 1 178.0
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mass 2 16.0
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pair_style comb
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pair_coeff * * ffield.comb Hf O
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neighbor 0.5 bin
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neigh_modify every 10 delay 10 check yes
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timestep 0.00020
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fix 1 all nvt temp 300.0 300.0 0.1
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fix 2 all qeq/comb 1 0.003
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dump 1 all cfg 100 *.cfg id type xs ys zs q f_2 vx vy vz fx fy fz
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dump_modify 1 append yes element Hf O
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thermo_style custom step temp etotal pe evdwl ecoul press vol lx ly lz xz
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thermo_modify norm yes
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velocity all create 300.1 2398378
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thermo 1
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run 10
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Memory usage per processor = 8.67517 Mbytes
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Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz
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0 300.1 -10.137558 -10.176327 2.41206 -12.588387 -416223.6 21153.363 30.7704 25.957 26.4845 -4.46691
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1 300.08959 -10.141034 -10.179802 2.5355907 -12.715392 -404486.56 21153.363 30.7704 25.957 26.4845 -4.46691
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2 300.24619 -10.141052 -10.179841 2.5359652 -12.715806 -404168.46 21153.363 30.7704 25.957 26.4845 -4.46691
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3 300.57503 -10.141091 -10.179922 2.5364593 -12.716381 -403610.71 21153.363 30.7704 25.957 26.4845 -4.46691
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4 301.07546 -10.14112 -10.180016 2.5366768 -12.716692 -402851.34 21153.363 30.7704 25.957 26.4845 -4.46691
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5 301.74489 -10.141145 -10.180127 2.5366919 -12.716819 -401887.86 21153.363 30.7704 25.957 26.4845 -4.46691
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6 302.58008 -10.141164 -10.180253 2.5365678 -12.716821 -400713.79 21153.363 30.7704 25.957 26.4845 -4.46691
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7 303.57705 -10.141182 -10.180401 2.5363422 -12.716743 -399322.96 21153.363 30.7704 25.957 26.4845 -4.46691
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8 304.73109 -10.141205 -10.180573 2.5360367 -12.716609 -397713.35 21153.363 30.7704 25.957 26.4845 -4.46691
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9 306.03674 -10.141224 -10.18076 2.5356698 -12.71643 -395881.68 21153.363 30.7704 25.957 26.4845 -4.46691
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10 307.48774 -10.141243 -10.180967 2.5352504 -12.716218 -393822.27 21153.363 30.7704 25.957 26.4845 -4.46691
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Loop time of 15.392 on 1 procs for 10 steps with 1800 atoms
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Pair time (%) = 6.52695 (42.4048)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.00162959 (0.0105873)
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Outpt time (%) = 0.00065732 (0.00427053)
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Other time (%) = 8.86276 (57.5803)
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Nlocal: 1800 ave 1800 max 1800 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 10960 ave 10960 max 10960 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 0 ave 0 max 0 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 1.245e+06 ave 1.245e+06 max 1.245e+06 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 1245000
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Ave neighs/atom = 691.667
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Neighbor list builds = 0
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Dangerous builds = 0
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