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lammps/examples/reax/AuO/log.5Oct16.AuO.g++.4
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log.5Oct16.AuO.g++.4
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LAMMPS (5 Oct 2016)
# REAX potential for AuO system
# .....
units real
atom_style charge
read_data data.AuO
orthogonal box = (0 0 0) to (26.1562 21.5425 24.0025)
2 by 1 by 2 MPI processor grid
reading atoms ...
960 atoms
pair_style reax/c lmp_control
pair_coeff * * ffield.reax.AuO O Au
Reading potential file ffield.reax.AuO with DATE: 2011-02-18
neighbor 2 bin
neigh_modify every 10 delay 0 check no
fix 1 all nve
fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq
fix 3 all temp/berendsen 500.0 500.0 100.0
timestep 0.25
#dump 1 all atom 30 dump.reax.auo
run 100
Neighbor list info ...
2 neighbor list requests
update every 10 steps, delay 0 steps, check no
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 12
ghost atom cutoff = 12
binsize = 6 -> bins = 5 4 5
Memory usage per processor = 80.1039 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 -72201.743 0 -72201.743 -166.20356
100 69.043372 -72076.31 0 -71878.943 22701.855
Loop time of 7.66838 on 4 procs for 100 steps with 960 atoms
Performance: 0.282 ns/day, 85.204 hours/ns, 13.041 timesteps/s
99.7% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 6.7833 | 6.7864 | 6.7951 | 0.2 | 88.50
Neigh | 0.2412 | 0.24206 | 0.24396 | 0.2 | 3.16
Comm | 0.010402 | 0.019419 | 0.022561 | 3.7 | 0.25
Output | 2.0981e-05 | 2.3007e-05 | 2.9087e-05 | 0.1 | 0.00
Modify | 0.61733 | 0.61964 | 0.62064 | 0.2 | 8.08
Other | | 0.0007888 | | | 0.01
Nlocal: 240 ave 240 max 240 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 3981 ave 3981 max 3981 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs: 105979 ave 105979 max 105979 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 423916
Ave neighs/atom = 441.579
Neighbor list builds = 10
Dangerous builds not checked
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:07
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