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lammps/examples/reax/RDX/log.5Oct16.RDX.g++.1
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LAMMPS (5 Oct 2016)
# REAX potential for high energy CHON systems
# .....
units real
atom_style charge
read_data data.RDX
orthogonal box = (0 0 0) to (25 25 25)
1 by 1 by 1 MPI processor grid
reading atoms ...
105 atoms
pair_style reax/c lmp_control
pair_coeff * * ffield.reax.rdx H C O N
Reading potential file ffield.reax.rdx with DATE: 2010-02-19
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.rdx
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 = 18.1116 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 -10197.932 0 -10197.932 38.347492
3000 510.85923 -10091.694 0 -9933.3253 1668.5084
Loop time of 18.9088 on 1 procs for 3000 steps with 105 atoms
Performance: 3.427 ns/day, 7.003 hours/ns, 158.657 timesteps/s
99.5% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 17.724 | 17.724 | 17.724 | 0.0 | 93.73
Neigh | 0.27457 | 0.27457 | 0.27457 | 0.0 | 1.45
Comm | 0.015814 | 0.015814 | 0.015814 | 0.0 | 0.08
Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00
Modify | 0.89014 | 0.89014 | 0.89014 | 0.0 | 4.71
Other | | 0.004246 | | | 0.02
Nlocal: 105 ave 105 max 105 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 645 ave 645 max 645 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 3061 ave 3061 max 3061 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 3061
Ave neighs/atom = 29.1524
Neighbor list builds = 300
Dangerous builds not checked
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:19
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