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lammps/examples/reax/ZnOH2/log.5Oct16.ZnOH2.g++.4
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log.5Oct16.ZnOH2.g++.4
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LAMMPS (5 Oct 2016)
# REAX potential for ZnOH2 system
# .....
units real
atom_style charge
read_data data.ZnOH2
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.ZnOH H O Zn
Reading potential file ffield.reax.ZnOH 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.znoh
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 = 12.0066 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 -7900.2668 0 -7900.2668 60.076093
3000 536.8256 -7935.1437 0 -7768.7255 -479.27959
Loop time of 3.77632 on 4 procs for 3000 steps with 105 atoms
Performance: 17.160 ns/day, 1.399 hours/ns, 794.423 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 | 2.7337 | 2.7808 | 2.8316 | 2.5 | 73.64
Neigh | 0.13455 | 0.16558 | 0.19493 | 5.3 | 4.38
Comm | 0.046741 | 0.099375 | 0.14663 | 13.6 | 2.63
Output | 1.7881e-05 | 2.0027e-05 | 2.408e-05 | 0.1 | 0.00
Modify | 0.69792 | 0.7275 | 0.75887 | 2.5 | 19.26
Other | | 0.003084 | | | 0.08
Nlocal: 26.25 ave 45 max 15 min
Histogram: 1 0 2 0 0 0 0 0 0 1
Nghost: 399 ave 509 max 295 min
Histogram: 1 0 0 0 2 0 0 0 0 1
Neighs: 1150 ave 2061 max 701 min
Histogram: 1 2 0 0 0 0 0 0 0 1
Total # of neighbors = 4600
Ave neighs/atom = 43.8095
Neighbor list builds = 300
Dangerous builds not checked
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:04
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