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lammps/examples/reax/RDX/log.15Feb16.RDX.g++.4
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LAMMPS (15 Feb 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 2 by 2 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 = 12.2102 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 -10197.932 0 -10197.932 38.347492
3000 504.05354 -10089.494 0 -9933.2351 868.32505
Loop time of 10.1007 on 4 procs for 3000 steps with 105 atoms
Performance: 6.415 ns/day, 3.741 hours/ns, 297.008 timesteps/s
99.4% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 8.8302 | 8.8977 | 8.9665 | 1.9 | 88.09
Neigh | 0.12746 | 0.15208 | 0.17707 | 4.6 | 1.51
Comm | 0.058354 | 0.12782 | 0.19715 | 15.8 | 1.27
Output | 2.0027e-05 | 2.1517e-05 | 2.5988e-05 | 0.1 | 0.00
Modify | 0.89238 | 0.91915 | 0.94509 | 2.0 | 9.10
Other | | 0.004008 | | | 0.04
Nlocal: 26.25 ave 46 max 8 min
Histogram: 1 0 0 1 0 1 0 0 0 1
Nghost: 399.5 ave 512 max 288 min
Histogram: 1 0 0 1 0 0 1 0 0 1
Neighs: 1010.75 ave 1818 max 420 min
Histogram: 1 0 1 1 0 0 0 0 0 1
Total # of neighbors = 4043
Ave neighs/atom = 38.5048
Neighbor list builds = 300
Dangerous builds not checked
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:10
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