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lammps/examples/USER/misc/edip/log.4May2017.g++.edip-SiC.4
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log.4May2017.g++.edip-SiC.4
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LAMMPS (4 May 2017)
using 1 OpenMP thread(s) per MPI task
# Test of MEAM potential for SiC system
units metal
boundary p p p
atom_style atomic
read_data data.SiC
orthogonal box = (-6 -6 -6) to (5.97232 5.97232 5.97232)
1 by 2 by 2 MPI processor grid
reading atoms ...
128 atoms
pair_style edip/multi
pair_coeff * * SiC.edip Si C
Reading potential file SiC.edip with DATE: 2017-05-16
mass 1 28.085
mass 2 12.001
neighbor 1.0 bin
neigh_modify delay 1
fix 1 all nve
thermo 10
timestep 0.001
#dump 1 all atom 50 dump.meam
#dump 2 all image 10 image.*.jpg element element # axes yes 0.8 0.02 view 60 -30
#dump_modify 2 pad 3 element Si C
#dump 3 all movie 10 movie.mpg element element # axes yes 0.8 0.02 view 60 -30
#dump_modify 3 pad 3 element Si C
run 100
Neighbor list info ...
update every 1 steps, delay 1 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 3.94159
ghost atom cutoff = 3.94159
binsize = 1.97079, bins = 7 7 7
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair edip/multi, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 2.686 | 2.686 | 2.686 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 -563.61621 0 -563.61621 -726147.34
10 4224.3601 -633.24829 0 -563.90103 -312355.55
20 4528.5661 -638.15183 0 -563.81071 -20091.291
30 4817.3654 -642.92111 0 -563.83905 106625.5
40 4619.4324 -639.6884 0 -563.85562 107180.42
50 4783.0025 -642.26961 0 -563.75166 75134.335
60 4525.145 -638.06177 0 -563.77681 71591.713
70 4685.2578 -640.72377 0 -563.8104 63956.042
80 4621.8393 -639.75912 0 -563.88682 18177.383
90 4834.7702 -643.34582 0 -563.97805 15282.823
100 4424.0589 -636.60208 0 -563.97656 47963.501
Loop time of 0.020755 on 4 procs for 100 steps with 128 atoms
Performance: 416.285 ns/day, 0.058 hours/ns, 4818.118 timesteps/s
99.2% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.011816 | 0.013825 | 0.016871 | 1.6 | 66.61
Neigh | 0.00061321 | 0.00066817 | 0.00074816 | 0.0 | 3.22
Comm | 0.0023363 | 0.0054012 | 0.0075014 | 2.7 | 26.02
Output | 0.00020909 | 0.00022268 | 0.00025558 | 0.0 | 1.07
Modify | 8.3208e-05 | 9.346e-05 | 0.00010395 | 0.0 | 0.45
Other | | 0.0005446 | | | 2.62
Nlocal: 32 ave 36 max 25 min
Histogram: 1 0 0 0 0 0 0 1 1 1
Nghost: 262.75 ave 273 max 255 min
Histogram: 2 0 0 0 0 0 0 1 0 1
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 594 ave 687 max 453 min
Histogram: 1 0 0 0 0 0 1 1 0 1
Total # of neighbors = 2376
Ave neighs/atom = 18.5625
Neighbor list builds = 11
Dangerous builds = 0
Total wall time: 0:00:00
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