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lammps/examples/reax/FeOH3/log.5Oct16.FeOH3.g++.4
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log.5Oct16.FeOH3.g++.4
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LAMMPS (5 Oct 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 2 by 2 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 = 12.3695 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 -9715.3326 0 -9715.3326 -139.61126
3000 534.48882 -9638.0405 0 -9472.3467 127.47989
Loop time of 4.78344 on 4 procs for 3000 steps with 105 atoms
Performance: 13.547 ns/day, 1.772 hours/ns, 627.164 timesteps/s
99.0% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 3.7061 | 3.7503 | 3.7853 | 1.5 | 78.40
Neigh | 0.14361 | 0.16388 | 0.18297 | 3.4 | 3.43
Comm | 0.062001 | 0.098492 | 0.14111 | 9.0 | 2.06
Output | 2.0981e-05 | 2.2948e-05 | 2.7895e-05 | 0.1 | 0.00
Modify | 0.75012 | 0.76764 | 0.78678 | 1.5 | 16.05
Other | | 0.003105 | | | 0.06
Nlocal: 26.25 ave 35 max 12 min
Histogram: 1 0 0 0 0 0 0 2 0 1
Nghost: 408 ave 462 max 348 min
Histogram: 1 0 0 0 1 0 1 0 0 1
Neighs: 1107 ave 1428 max 453 min
Histogram: 1 0 0 0 0 0 0 1 0 2
Total # of neighbors = 4428
Ave neighs/atom = 42.1714
Neighbor list builds = 300
Dangerous builds not checked
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:05
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