forked from lijiext/lammps
51 lines
1.3 KiB
Groff
51 lines
1.3 KiB
Groff
LAMMPS (18 Jan 2011)
|
|
# REAX potential for CHO system
|
|
# .....
|
|
|
|
units real
|
|
|
|
atom_style charge
|
|
read_data data.CHO
|
|
orthogonal box = (0 0 0) to (25 25 25)
|
|
1 by 1 by 1 processor grid
|
|
105 atoms
|
|
|
|
pair_style reax/c lmp_control
|
|
pair_coeff * * ffield.reax.CHO 2 1 3
|
|
|
|
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.cho
|
|
|
|
run 3000
|
|
Memory usage per processor = 3.1747 Mbytes
|
|
Step Temp E_pair E_mol TotEng Press
|
|
0 0 -10226.557 0 -10226.557 -106.0975
|
|
3000 547.35519 -10170.009 0 -10000.327 72.598622
|
|
Loop time of 33.0127 on 1 procs for 3000 steps with 105 atoms
|
|
|
|
Pair time (%) = 29.6315 (89.7579)
|
|
Neigh time (%) = 0.106584 (0.322859)
|
|
Comm time (%) = 0.0486262 (0.147295)
|
|
Outpt time (%) = 0.0179088 (0.0542483)
|
|
Other time (%) = 3.20809 (9.71774)
|
|
|
|
Nlocal: 105 ave 105 max 105 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 643 ave 643 max 643 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 4237 ave 4237 max 4237 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 4237
|
|
Ave neighs/atom = 40.3524
|
|
Neighbor list builds = 300
|
|
Dangerous builds = 0
|