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lammps/examples/reax/VOH/log.15Feb16.VOH.g++.1
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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 1 by 1 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 = 16.9211 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 -10246.825 0 -10246.825 42.256089
3000 479.39686 -10186.225 0 -10044.755 -454.82798
Loop time of 10.7026 on 1 procs for 3000 steps with 100 atoms
Performance: 6.055 ns/day, 3.964 hours/ns, 280.306 timesteps/s
99.1% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 9.4861 | 9.4861 | 9.4861 | 0.0 | 88.63
Neigh | 0.27283 | 0.27283 | 0.27283 | 0.0 | 2.55
Comm | 0.017428 | 0.017428 | 0.017428 | 0.0 | 0.16
Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00
Modify | 0.92201 | 0.92201 | 0.92201 | 0.0 | 8.61
Other | | 0.004265 | | | 0.04
Nlocal: 100 ave 100 max 100 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 598 ave 598 max 598 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 3384 ave 3384 max 3384 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 3384
Ave neighs/atom = 33.84
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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