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lammps/examples/reax/VOH/log.15Feb16.VOH.g++.4
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LAMMPS (15 Feb 2016)
# REAX potential for VOH system
# .....
units real
atom_style charge
read_data data.VOH
orthogonal box = (0 0 0) to (25 25 25)
1 by 2 by 2 MPI processor grid
reading atoms ...
100 atoms
pair_style reax/c lmp_control
pair_coeff * * ffield.reax.V_O_C_H H C O V
Reading potential file ffield.reax.V_O_C_H 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.voh
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 = 12.1769 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 -10246.825 0 -10246.825 42.256092
3000 518.1493 -10196.234 0 -10043.328 -334.5971
Loop time of 5.77014 on 4 procs for 3000 steps with 100 atoms
Performance: 11.230 ns/day, 2.137 hours/ns, 519.918 timesteps/s
99.2% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 4.4978 | 4.5711 | 4.6131 | 2.1 | 79.22
Neigh | 0.12373 | 0.14746 | 0.17055 | 4.4 | 2.56
Comm | 0.056234 | 0.099641 | 0.17068 | 13.6 | 1.73
Output | 1.5974e-05 | 1.7703e-05 | 2.2888e-05 | 0.1 | 0.00
Modify | 0.92777 | 0.94829 | 0.9708 | 1.6 | 16.43
Other | | 0.003614 | | | 0.06
Nlocal: 25 ave 38 max 11 min
Histogram: 1 0 0 0 1 0 1 0 0 1
Nghost: 368.25 ave 449 max 283 min
Histogram: 1 0 0 0 1 0 1 0 0 1
Neighs: 1084.5 ave 1793 max 418 min
Histogram: 1 0 0 1 0 0 1 0 0 1
Total # of neighbors = 4338
Ave neighs/atom = 43.38
Neighbor list builds = 300
Dangerous builds not checked
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:06
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