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lammps/examples/reax/CHO/log.15Feb16.CHO.g++.1
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LAMMPS (15 Feb 2016)
# REAX potential for CHO system
# .....
units real
atom_style charge
read_data data.CHO
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.cho H C O
Reading potential file ffield.reax.cho 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.cho
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 = 17.7936 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 -10226.557 0 -10226.557 -106.09789
3000 548.72503 -10170.457 0 -10000.349 34.314945
Loop time of 12.0481 on 1 procs for 3000 steps with 105 atoms
Performance: 5.378 ns/day, 4.462 hours/ns, 249.002 timesteps/s
99.2% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 10.583 | 10.583 | 10.583 | 0.0 | 87.84
Neigh | 0.27723 | 0.27723 | 0.27723 | 0.0 | 2.30
Comm | 0.019498 | 0.019498 | 0.019498 | 0.0 | 0.16
Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00
Modify | 1.1632 | 1.1632 | 1.1632 | 0.0 | 9.65
Other | | 0.005427 | | | 0.05
Nlocal: 105 ave 105 max 105 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 643 ave 643 max 643 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 4237 ave 4237 max 4237 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 4237
Ave neighs/atom = 40.3524
Neighbor list builds = 300
Dangerous builds not checked
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:12
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