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lammps/examples/reax/FeOH3/log.15Feb16.FeOH3.g++.1
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LAMMPS (15 Feb 2016)
# REAX potential for Fe/O/H system
# .....
units real
atom_style charge
read_data data.FeOH3
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.Fe_O_C_H H O Fe
Reading potential file ffield.reax.Fe_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.feoh
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 = 17.7294 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 -9715.3326 0 -9715.3326 -139.61126
3000 529.72301 -9636.7144 0 -9472.498 127.52152
Loop time of 9.22174 on 1 procs for 3000 steps with 105 atoms
Performance: 7.027 ns/day, 3.415 hours/ns, 325.318 timesteps/s
98.8% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 8.0759 | 8.0759 | 8.0759 | 0.0 | 87.57
Neigh | 0.29475 | 0.29475 | 0.29475 | 0.0 | 3.20
Comm | 0.023255 | 0.023255 | 0.023255 | 0.0 | 0.25
Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.00
Modify | 0.82127 | 0.82127 | 0.82127 | 0.0 | 8.91
Other | | 0.006592 | | | 0.07
Nlocal: 105 ave 105 max 105 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 651 ave 651 max 651 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 3389 ave 3389 max 3389 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 3389
Ave neighs/atom = 32.2762
Neighbor list builds = 300
Dangerous builds not checked
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:09
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