forked from lijiext/lammps
59 lines
1.4 KiB
Groff
59 lines
1.4 KiB
Groff
LAMMPS (29 Jun 2012)
|
|
# FENE beadspring benchmark
|
|
|
|
units lj
|
|
atom_style bond
|
|
special_bonds fene
|
|
|
|
read_data data.fene
|
|
1 = max bonds/atom
|
|
orthogonal box = (-16.796 -16.796 -16.796) to (16.796 16.796 16.796)
|
|
1 by 1 by 1 MPI processor grid
|
|
32000 atoms
|
|
32000 velocities
|
|
31680 bonds
|
|
2 = max # of 1-2 neighbors
|
|
2 = max # of special neighbors
|
|
|
|
neighbor 0.4 bin
|
|
neigh_modify delay 5 every 1
|
|
|
|
bond_style fene
|
|
bond_coeff 1 30.0 1.5 1.0 1.0
|
|
|
|
pair_style lj/cut 1.12
|
|
pair_modify shift yes
|
|
pair_coeff 1 1 1.0 1.0 1.12
|
|
|
|
fix 1 all nve
|
|
fix 2 all langevin 1.0 1.0 10.0 904297
|
|
|
|
timestep 0.012
|
|
|
|
run 100
|
|
Memory usage per processor = 11.5156 Mbytes
|
|
Step Temp E_pair E_mol TotEng Press
|
|
0 0.97029772 0.44484087 20.494523 22.394765 4.6721833
|
|
100 0.9729966 0.4361122 20.507698 22.40326 4.6548819
|
|
Loop time of 0.916534 on 1 procs for 100 steps with 32000 atoms
|
|
|
|
Pair time (%) = 0.200358 (21.8604)
|
|
Bond time (%) = 0.0873125 (9.52637)
|
|
Neigh time (%) = 0.367993 (40.1505)
|
|
Comm time (%) = 0.0293641 (3.20382)
|
|
Outpt time (%) = 0.000102043 (0.0111336)
|
|
Other time (%) = 0.231404 (25.2478)
|
|
|
|
Nlocal: 32000 ave 32000 max 32000 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 9493 ave 9493 max 9493 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 155873 ave 155873 max 155873 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 155873
|
|
Ave neighs/atom = 4.87103
|
|
Ave special neighs/atom = 1.98
|
|
Neighbor list builds = 20
|
|
Dangerous builds = 20
|