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lammps/examples/reax/AB/log.15Feb16.AB.g++.1
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LAMMPS (15 Feb 2016)
# REAX potential for Nitroamines system
# .....
units real
atom_style charge
read_data data.AB
orthogonal box = (0 0 0) to (25 25 25)
1 by 1 by 1 MPI processor grid
reading atoms ...
104 atoms
pair_style reax/c lmp_control
pair_coeff * * ffield.reax.AB H B N
Reading potential file ffield.reax.AB 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.ab
run 3000
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 5 5
Memory usage per processor = 18.4119 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 -8505.1816 0 -8505.1816 -673.36566
3000 499.30579 -8405.1387 0 -8251.8401 -94.844317
Loop time of 13.0873 on 1 procs for 3000 steps with 104 atoms
Performance: 4.951 ns/day, 4.847 hours/ns, 229.230 timesteps/s
99.1% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 11.677 | 11.677 | 11.677 | 0.0 | 89.22
Neigh | 0.30209 | 0.30209 | 0.30209 | 0.0 | 2.31
Comm | 0.020854 | 0.020854 | 0.020854 | 0.0 | 0.16
Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00
Modify | 1.0816 | 1.0816 | 1.0816 | 0.0 | 8.26
Other | | 0.005851 | | | 0.04
Nlocal: 104 ave 104 max 104 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 694 ave 694 max 694 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 2927 ave 2927 max 2927 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 2927
Ave neighs/atom = 28.1442
Neighbor list builds = 300
Dangerous builds not checked
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:13
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