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lammps/examples/USER/misc/agni/log.9Nov16.vacancy.g++.4
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log.9Nov16.vacancy.g++.4
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LAMMPS (9 Nov 2016)
using 1 OpenMP thread(s) per MPI task
units metal
boundary p p p
read_data vac.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_prb.agni Al
Reading potential file Al_prb.agni with DATE: 2016-11-11
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 ...
1 neighbor list requests
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
Memory usage per processor = 2.3974 Mbytes
Step KinEng TotEng Temp
0 3.8778044 3.8778044 1000
100 2.8126642 2.8126642 725.32391
200 3.7110413 3.7110413 956.99549
300 3.2361084 3.2361084 834.52081
400 3.4625769 3.4625769 892.92201
500 3.4563307 3.4563307 891.31126
600 2.8486343 2.8486343 734.59981
700 3.1183057 3.1183057 804.14208
800 2.9164819 2.9164819 752.09618
900 3.4644161 3.4644161 893.39631
1000 3.5954546 3.5954546 927.18824
Loop time of 1.11007 on 4 procs for 1000 steps with 31 atoms
Performance: 38.916 ns/day, 0.617 hours/ns, 900.843 timesteps/s
99.8% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.906 | 0.99469 | 1.0291 | 5.1 | 89.61
Neigh | 0.0026186 | 0.0027665 | 0.0028622 | 0.2 | 0.25
Comm | 0.066125 | 0.10079 | 0.1896 | 16.2 | 9.08
Output | 0.00012875 | 0.00014615 | 0.00018787 | 0.2 | 0.01
Modify | 0.0080338 | 0.0083079 | 0.00861 | 0.2 | 0.75
Other | | 0.003372 | | | 0.30
Nlocal: 7.75 ave 8 max 7 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Nghost: 623.5 ave 630 max 616 min
Histogram: 1 0 0 0 0 2 0 0 0 1
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 1083.5 ave 1131 max 988 min
Histogram: 1 0 0 0 0 0 0 1 1 1
Total # of neighbors = 4334
Ave neighs/atom = 139.806
Neighbor list builds = 51
Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:01
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