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 2 by 2 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 = 3.12825 Mbytes
|
|
Step Temp E_pair E_mol TotEng Press
|
|
0 0 -10226.557 0 -10226.557 -106.09743
|
|
3000 547.67802 -10170.116 0 -10000.334 62.805642
|
|
Loop time of 38.7423 on 4 procs for 3000 steps with 105 atoms
|
|
|
|
Pair time (%) = 22.397 (57.8101)
|
|
Neigh time (%) = 0.0308624 (0.0796607)
|
|
Comm time (%) = 1.92916 (4.97947)
|
|
Outpt time (%) = 0.0171081 (0.0441586)
|
|
Other time (%) = 14.3682 (37.0867)
|
|
|
|
Nlocal: 26.25 ave 45 max 6 min
|
|
Histogram: 1 0 1 0 0 0 0 0 1 1
|
|
Nghost: 380.75 ave 495 max 261 min
|
|
Histogram: 1 0 1 0 0 0 0 0 1 1
|
|
Neighs: 1269.5 ave 2197 max 179 min
|
|
Histogram: 1 0 1 0 0 0 0 0 1 1
|
|
|
|
Total # of neighbors = 5078
|
|
Ave neighs/atom = 48.3619
|
|
Neighbor list builds = 300
|
|
Dangerous builds = 0
|