71 lines
2.2 KiB
Groff
71 lines
2.2 KiB
Groff
LAMMPS (5 Oct 2016)
|
|
# REAX potential for AuO system
|
|
# .....
|
|
|
|
units real
|
|
|
|
atom_style charge
|
|
read_data data.AuO
|
|
orthogonal box = (0 0 0) to (26.1562 21.5425 24.0025)
|
|
2 by 1 by 2 MPI processor grid
|
|
reading atoms ...
|
|
960 atoms
|
|
|
|
pair_style reax/c lmp_control
|
|
pair_coeff * * ffield.reax.AuO O Au
|
|
Reading potential file ffield.reax.AuO 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.auo
|
|
|
|
run 100
|
|
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 4 5
|
|
Memory usage per processor = 80.1039 Mbytes
|
|
Step Temp E_pair E_mol TotEng Press
|
|
0 0 -72201.743 0 -72201.743 -166.20356
|
|
100 69.043372 -72076.31 0 -71878.943 22701.855
|
|
Loop time of 7.66838 on 4 procs for 100 steps with 960 atoms
|
|
|
|
Performance: 0.282 ns/day, 85.204 hours/ns, 13.041 timesteps/s
|
|
99.7% CPU use with 4 MPI tasks x no OpenMP threads
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 6.7833 | 6.7864 | 6.7951 | 0.2 | 88.50
|
|
Neigh | 0.2412 | 0.24206 | 0.24396 | 0.2 | 3.16
|
|
Comm | 0.010402 | 0.019419 | 0.022561 | 3.7 | 0.25
|
|
Output | 2.0981e-05 | 2.3007e-05 | 2.9087e-05 | 0.1 | 0.00
|
|
Modify | 0.61733 | 0.61964 | 0.62064 | 0.2 | 8.08
|
|
Other | | 0.0007888 | | | 0.01
|
|
|
|
Nlocal: 240 ave 240 max 240 min
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
|
Nghost: 3981 ave 3981 max 3981 min
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
|
Neighs: 105979 ave 105979 max 105979 min
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 423916
|
|
Ave neighs/atom = 441.579
|
|
Neighbor list builds = 10
|
|
Dangerous builds not checked
|
|
|
|
Please see the log.cite file for references relevant to this simulation
|
|
|
|
Total wall time: 0:00:07
|