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lammps/examples/USER/misc/agni/log.9Nov16.adatom.g++.1
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log.9Nov16.adatom.g++.1
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LAMMPS (9 Nov 2016)
using 1 OpenMP thread(s) per MPI task
processors * * 1
units metal
boundary p p f
read_data adatom.data
orthogonal box = (0 0 0) to (17.1214 14.8276 39.3197)
1 by 1 by 1 MPI processor grid
reading atoms ...
181 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 500 12345
fix 1 all nvt temp 250 250 0.2
fix 5 all momentum 1 linear 1 1 1
thermo 100
thermo_style custom step ke 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 = 5 4 10
Memory usage per processor = 2.37049 Mbytes
Step KinEng Temp
0 11.633413 500
100 4.049974 174.06646
200 5.8983472 253.50889
300 5.3667309 230.66021
400 4.9343935 212.0785
500 5.4054496 232.32432
600 6.1779127 265.52452
700 6.3749266 273.9921
800 6.0701481 260.89283
900 6.4582394 277.57286
1000 6.4047444 275.27366
Loop time of 20.8273 on 1 procs for 1000 steps with 181 atoms
Performance: 2.074 ns/day, 11.571 hours/ns, 48.014 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 20.79 | 20.79 | 20.79 | 0.0 | 99.82
Neigh | 0.022742 | 0.022742 | 0.022742 | 0.0 | 0.11
Comm | 0.0040836 | 0.0040836 | 0.0040836 | 0.0 | 0.02
Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.00
Modify | 0.0089345 | 0.0089345 | 0.0089345 | 0.0 | 0.04
Other | | 0.001819 | | | 0.01
Nlocal: 181 ave 181 max 181 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 562 ave 562 max 562 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 18810 ave 18810 max 18810 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 18810
Ave neighs/atom = 103.923
Neighbor list builds = 33
Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:20
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