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lammps/examples/reax/CHO/log.15Feb16.CHO.g++.4
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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 2 by 2 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 = 12.9938 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 -10226.557 0 -10226.557 -106.0974
3000 547.91377 -10170.194 0 -10000.338 61.118402
Loop time of 6.89145 on 4 procs for 3000 steps with 105 atoms
Performance: 9.403 ns/day, 2.552 hours/ns, 435.322 timesteps/s
99.3% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 5.3385 | 5.4148 | 5.4777 | 2.3 | 78.57
Neigh | 0.12555 | 0.14991 | 0.17429 | 5.3 | 2.18
Comm | 0.060516 | 0.1258 | 0.20039 | 15.0 | 1.83
Output | 2.1935e-05 | 3.8922e-05 | 8.9884e-05 | 0.5 | 0.00
Modify | 1.1746 | 1.1967 | 1.2183 | 1.7 | 17.36
Other | | 0.004254 | | | 0.06
Nlocal: 26.25 ave 45 max 6 min
Histogram: 1 0 1 0 0 0 0 0 1 1
Nghost: 380.75 ave 495 max 261 min
Histogram: 1 0 1 0 0 0 0 0 1 1
Neighs: 1269.5 ave 2197 max 179 min
Histogram: 1 0 1 0 0 0 0 0 1 1
Total # of neighbors = 5078
Ave neighs/atom = 48.3619
Neighbor list builds = 300
Dangerous builds not checked
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:07
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