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lammps/examples/reax/ZnOH2/log.15Feb16.ZnOH2.g++.1
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LAMMPS (15 Feb 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 1 by 1 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 = 17.485 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 -7900.2668 0 -7900.2668 60.076093
3000 522.42599 -7928.9641 0 -7767.0098 -755.28778
Loop time of 6.66809 on 1 procs for 3000 steps with 105 atoms
Performance: 9.718 ns/day, 2.470 hours/ns, 449.904 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 | 5.5332 | 5.5332 | 5.5332 | 0.0 | 82.98
Neigh | 0.31129 | 0.31129 | 0.31129 | 0.0 | 4.67
Comm | 0.016733 | 0.016733 | 0.016733 | 0.0 | 0.25
Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00
Modify | 0.80287 | 0.80287 | 0.80287 | 0.0 | 12.04
Other | | 0.003943 | | | 0.06
Nlocal: 105 ave 105 max 105 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 649 ave 649 max 649 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 3956 ave 3956 max 3956 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 3956
Ave neighs/atom = 37.6762
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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