71 lines
3.1 KiB
Groff
71 lines
3.1 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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2 by 1 by 2 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 = 3.40015 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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1 300.08824 -10.14208 -10.180848 2.5381551 -12.719003 -404888.72 21153.363 30.7704 25.957 26.4845 -4.46691
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2 300.2422 -10.142108 -10.180896 2.5385179 -12.719413 -404575.01 21153.363 30.7704 25.957 26.4845 -4.46691
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3 300.56846 -10.14215 -10.18098 2.5390086 -12.719988 -404021.29 21153.363 30.7704 25.957 26.4845 -4.46691
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4 301.06641 -10.142179 -10.181073 2.539236 -12.720309 -403262.75 21153.363 30.7704 25.957 26.4845 -4.46691
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5 301.73344 -10.142206 -10.181186 2.5392647 -12.720451 -402298.69 21153.363 30.7704 25.957 26.4845 -4.46691
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6 302.56634 -10.142224 -10.181312 2.539154 -12.720466 -401123.13 21153.363 30.7704 25.957 26.4845 -4.46691
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7 303.5611 -10.142241 -10.181457 2.5389412 -12.720398 -399730.1 21153.363 30.7704 25.957 26.4845 -4.46691
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8 304.71301 -10.142258 -10.181623 2.5386467 -12.72027 -398117.54 21153.363 30.7704 25.957 26.4845 -4.46691
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9 306.01661 -10.142271 -10.181804 2.5382886 -12.720093 -396282.69 21153.363 30.7704 25.957 26.4845 -4.46691
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10 307.46565 -10.142283 -10.182004 2.5378762 -12.719881 -394219.71 21153.363 30.7704 25.957 26.4845 -4.46691
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Loop time of 3.81594 on 4 procs for 10 steps with 1800 atoms
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Pair time (%) = 1.58554 (41.5506)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.0347861 (0.9116)
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Outpt time (%) = 0.00457448 (0.119878)
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Other time (%) = 2.19103 (57.418)
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Nlocal: 450 ave 450 max 450 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Nghost: 6470 ave 6470 max 6470 min
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Histogram: 4 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: 4 0 0 0 0 0 0 0 0 0
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FullNghs: 311250 ave 311250 max 311250 min
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Histogram: 4 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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