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lammps/examples/reax/AB/log.5Oct16.AB.g++.4
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LAMMPS (5 Oct 2016)
# REAX potential for Nitroamines system
# .....
units real
atom_style charge
read_data data.AB
orthogonal box = (0 0 0) to (25 25 25)
1 by 2 by 2 MPI processor grid
reading atoms ...
104 atoms
pair_style reax/c lmp_control
pair_coeff * * ffield.reax.AB H B N
Reading potential file ffield.reax.AB 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.ab
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 = 12.622 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 -8505.1816 0 -8505.1816 -673.36566
3000 496.56561 -8405.3755 0 -8252.9182 472.58916
Loop time of 7.23109 on 4 procs for 3000 steps with 104 atoms
Performance: 8.961 ns/day, 2.678 hours/ns, 414.875 timesteps/s
99.4% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 5.705 | 5.7262 | 5.7504 | 0.7 | 79.19
Neigh | 0.14367 | 0.15976 | 0.16805 | 2.4 | 2.21
Comm | 0.053353 | 0.077311 | 0.097821 | 5.7 | 1.07
Output | 1.812e-05 | 1.9848e-05 | 2.408e-05 | 0.1 | 0.00
Modify | 1.2559 | 1.2647 | 1.2818 | 0.9 | 17.49
Other | | 0.003126 | | | 0.04
Nlocal: 26 ave 35 max 13 min
Histogram: 1 0 0 0 0 1 0 0 1 1
Nghost: 421 ave 450 max 377 min
Histogram: 1 0 0 0 0 1 0 0 1 1
Neighs: 847.25 ave 1149 max 444 min
Histogram: 1 0 0 0 1 0 0 0 1 1
Total # of neighbors = 3389
Ave neighs/atom = 32.5865
Neighbor list builds = 300
Dangerous builds not checked
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:07
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