lammps/examples/reax/VOH/log.8Mar18.VOH.g++.1

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2.5 KiB
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LAMMPS (8 Mar 2018)
using 1 OpenMP thread(s) per MPI task
# REAX potential for VOH system
# .....
units real
atom_style charge
read_data data.VOH
orthogonal box = (0 0 0) to (25 25 25)
1 by 1 by 1 MPI processor grid
reading atoms ...
100 atoms
pair_style reax/c lmp_control
pair_coeff * * ffield.reax.V_O_C_H H C O V
Reading potential file ffield.reax.V_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.voh
run 3000
Neighbor list info ...
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
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair reax/c, perpetual
attributes: half, newton off, ghost
pair build: half/bin/newtoff/ghost
stencil: half/ghost/bin/3d/newtoff
bin: standard
(2) fix qeq/reax, perpetual, copy from (1)
attributes: half, newton off, ghost
pair build: copy
stencil: none
bin: none
Per MPI rank memory allocation (min/avg/max) = 17.79 | 17.79 | 17.79 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 -10246.825 0 -10246.825 42.256089
3000 476.73301 -10185.256 0 -10044.572 -694.70737
Loop time of 11.0577 on 1 procs for 3000 steps with 100 atoms
Performance: 5.860 ns/day, 4.095 hours/ns, 271.304 timesteps/s
98.9% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 9.6785 | 9.6785 | 9.6785 | 0.0 | 87.53
Neigh | 0.32599 | 0.32599 | 0.32599 | 0.0 | 2.95
Comm | 0.017231 | 0.017231 | 0.017231 | 0.0 | 0.16
Output | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.00
Modify | 1.0311 | 1.0311 | 1.0311 | 0.0 | 9.32
Other | | 0.004857 | | | 0.04
Nlocal: 100 ave 100 max 100 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 598 ave 598 max 598 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 3390 ave 3390 max 3390 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 3390
Ave neighs/atom = 33.9
Neighbor list builds = 300
Dangerous builds not checked
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:11