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lammps/examples/USER/misc/agni/log.21Feb17.vacancy.g++.4
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LAMMPS (21 Feb 2017)
using 1 OpenMP thread(s) per MPI task
units metal
boundary p p p
read_data vacancy.data
orthogonal box = (0 0 0) to (8.07113 8.07113 8.07113)
1 by 2 by 2 MPI processor grid
reading atoms ...
31 atoms
pair_style agni
pair_coeff * * Al_jpc.agni Al
Reading potential file Al_jpc.agni with DATE: 2017-02-24
neighbor 0.3 bin
neigh_modify delay 2 check yes
timestep 0.0005
velocity all create 1000 12345
fix 1 all nvt temp 900 900 200
fix 5 all momentum 1 linear 1 1 1
thermo 100
thermo_style custom step ke etotal temp
# dump MyDump all custom 250 dump.atoms id type x y z vx vy vz fx fy fz
run 1000
Neighbor list info ...
update every 1 steps, delay 2 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 8.3
ghost atom cutoff = 8.3
binsize = 4.15, bins = 2 2 2
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair agni, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Memory usage per processor = 2.72175 Mbytes
Step KinEng TotEng Temp
0 3.8778044 3.8778044 1000
100 2.9986263 2.9986263 773.27942
200 3.6860315 3.6860315 950.54602
300 3.8133145 3.8133145 983.3695
400 3.7330282 3.7330282 962.66543
500 3.5875466 3.5875466 925.14895
600 3.5331523 3.5331523 911.12186
700 2.6509448 2.6509448 683.62005
800 3.3763493 3.3763493 870.68584
900 3.9036733 3.9036733 1006.671
1000 3.0884818 3.0884818 796.45116
Loop time of 2.46785 on 4 procs for 1000 steps with 31 atoms
Performance: 17.505 ns/day, 1.371 hours/ns, 405.212 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 | 2.0737 | 2.299 | 2.3902 | 8.7 | 93.16
Neigh | 0.0025222 | 0.0027327 | 0.0028174 | 0.2 | 0.11
Comm | 0.059817 | 0.15141 | 0.37684 | 33.8 | 6.14
Output | 0.0001502 | 0.00016767 | 0.00021219 | 0.0 | 0.01
Modify | 0.0098755 | 0.010248 | 0.010664 | 0.3 | 0.42
Other | | 0.004321 | | | 0.18
Nlocal: 7.75 ave 8 max 7 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Nghost: 617.25 ave 621 max 612 min
Histogram: 1 0 0 0 0 0 2 0 0 1
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 1090 ave 1131 max 993 min
Histogram: 1 0 0 0 0 0 0 0 1 2
Total # of neighbors = 4360
Ave neighs/atom = 140.645
Neighbor list builds = 53
Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:02
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