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lammps/examples/reax/AuO/log.5Oct16.AuO.g++.1
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log.5Oct16.AuO.g++.1
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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)
1 by 1 by 1 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 = 144.382 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 -72201.743 0 -72201.743 -166.1947
100 69.043346 -72076.31 0 -71878.943 22702.308
Loop time of 17.7559 on 1 procs for 100 steps with 960 atoms
Performance: 0.122 ns/day, 197.288 hours/ns, 5.632 timesteps/s
99.8% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 15.102 | 15.102 | 15.102 | 0.0 | 85.05
Neigh | 0.49358 | 0.49358 | 0.49358 | 0.0 | 2.78
Comm | 0.0067561 | 0.0067561 | 0.0067561 | 0.0 | 0.04
Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00
Modify | 2.1525 | 2.1525 | 2.1525 | 0.0 | 12.12
Other | | 0.001267 | | | 0.01
Nlocal: 960 ave 960 max 960 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 6708 ave 6708 max 6708 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 369128 ave 369128 max 369128 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 369128
Ave neighs/atom = 384.508
Neighbor list builds = 10
Dangerous builds not checked
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:18
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