forked from lijiext/lammps
55 lines
1.4 KiB
Groff
55 lines
1.4 KiB
Groff
LAMMPS (1 Feb 2014)
|
|
# REAX potential for high energy CHON systems
|
|
# .....
|
|
|
|
units real
|
|
|
|
atom_style charge
|
|
read_data data.RDX
|
|
orthogonal box = (0 0 0) to (25 25 25)
|
|
1 by 2 by 2 MPI processor grid
|
|
reading atoms ...
|
|
105 atoms
|
|
|
|
pair_style reax/c lmp_control
|
|
pair_coeff * * ffield.reax.rdx H C O N
|
|
|
|
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.rdx
|
|
|
|
run 3000
|
|
Memory usage per processor = 11.3106 Mbytes
|
|
Step Temp E_pair E_mol TotEng Press
|
|
0 0 -10197.932 0 -10197.932 38.347492
|
|
3000 507.49026 -10090.537 0 -9933.2131 1583.9314
|
|
Loop time of 7.30982 on 4 procs for 3000 steps with 105 atoms
|
|
|
|
Pair time (%) = 6.12492 (83.7903)
|
|
Neigh time (%) = 0.14891 (2.03712)
|
|
Comm time (%) = 0.127078 (1.73846)
|
|
Outpt time (%) = 2.09808e-05 (0.000287023)
|
|
Other time (%) = 0.908887 (12.4338)
|
|
|
|
Nlocal: 26.25 ave 46 max 8 min
|
|
Histogram: 1 0 0 1 0 1 0 0 0 1
|
|
Nghost: 399.5 ave 512 max 288 min
|
|
Histogram: 1 0 0 1 0 0 1 0 0 1
|
|
Neighs: 1011.75 ave 1820 max 420 min
|
|
Histogram: 1 0 1 1 0 0 0 0 0 1
|
|
|
|
Total # of neighbors = 4047
|
|
Ave neighs/atom = 38.5429
|
|
Neighbor list builds = 300
|
|
Dangerous builds = 0
|
|
|
|
Please see the log.cite file for references relevant to this simulation
|
|
|