93 lines
3.2 KiB
Groff
93 lines
3.2 KiB
Groff
LAMMPS (4 May 2017)
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using 1 OpenMP thread(s) per MPI task
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# Test of MEAM potential for SiC system
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units metal
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boundary p p p
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atom_style atomic
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read_data data.SiC
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orthogonal box = (-6 -6 -6) to (5.97232 5.97232 5.97232)
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1 by 1 by 1 MPI processor grid
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reading atoms ...
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128 atoms
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pair_style edip/multi
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pair_coeff * * SiC.edip Si C
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Reading potential file SiC.edip with DATE: 2017-05-16
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mass 1 28.085
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mass 2 12.001
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neighbor 1.0 bin
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neigh_modify delay 1
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fix 1 all nve
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thermo 10
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timestep 0.001
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#dump 1 all atom 50 dump.meam
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#dump 2 all image 10 image.*.jpg element element # axes yes 0.8 0.02 view 60 -30
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#dump_modify 2 pad 3 element Si C
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#dump 3 all movie 10 movie.mpg element element # axes yes 0.8 0.02 view 60 -30
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#dump_modify 3 pad 3 element Si C
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run 100
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Neighbor list info ...
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update every 1 steps, delay 1 steps, check yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 3.94159
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ghost atom cutoff = 3.94159
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binsize = 1.97079, bins = 7 7 7
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1 neighbor lists, perpetual/occasional/extra = 1 0 0
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(1) pair edip/multi, perpetual
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attributes: full, newton on
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pair build: full/bin/atomonly
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stencil: full/bin/3d
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bin: standard
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Per MPI rank memory allocation (min/avg/max) = 2.692 | 2.692 | 2.692 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 0 -563.61621 0 -563.61621 -726147.34
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10 4224.3601 -633.24829 0 -563.90103 -312355.55
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20 4528.5661 -638.15183 0 -563.81071 -20091.291
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30 4817.3654 -642.92111 0 -563.83905 106625.5
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40 4619.4324 -639.6884 0 -563.85562 107180.42
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50 4783.0025 -642.26961 0 -563.75166 75134.335
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60 4525.145 -638.06177 0 -563.77681 71591.713
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70 4685.2578 -640.72377 0 -563.8104 63956.042
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80 4621.8393 -639.75912 0 -563.88682 18177.383
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90 4834.7702 -643.34582 0 -563.97805 15282.823
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100 4424.0589 -636.60208 0 -563.97656 47963.501
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Loop time of 0.0552888 on 1 procs for 100 steps with 128 atoms
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Performance: 156.270 ns/day, 0.154 hours/ns, 1808.685 timesteps/s
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99.5% CPU use with 1 MPI tasks x 1 OpenMP threads
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MPI task timing breakdown:
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Section | min time | avg time | max time |%varavg| %total
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---------------------------------------------------------------
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Pair | 0.051872 | 0.051872 | 0.051872 | 0.0 | 93.82
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Neigh | 0.0023525 | 0.0023525 | 0.0023525 | 0.0 | 4.25
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Comm | 0.0004518 | 0.0004518 | 0.0004518 | 0.0 | 0.82
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Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.27
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Modify | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.45
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Other | | 0.0002165 | | | 0.39
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Nlocal: 128 ave 128 max 128 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 473 ave 473 max 473 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: 2376 ave 2376 max 2376 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 2376
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Ave neighs/atom = 18.5625
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Neighbor list builds = 11
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Dangerous builds = 0
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Total wall time: 0:00:00
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