forked from lijiext/lammps
64 lines
1.5 KiB
Groff
64 lines
1.5 KiB
Groff
LAMMPS (1 Feb 2014)
|
|
# FENE beadspring benchmark
|
|
|
|
units lj
|
|
atom_style bond
|
|
special_bonds fene
|
|
|
|
read_data data.chain
|
|
orthogonal box = (-16.796 -16.796 -16.796) to (16.796 16.796 16.796)
|
|
1 by 2 by 2 MPI processor grid
|
|
reading atoms ...
|
|
32000 atoms
|
|
reading velocities ...
|
|
32000 velocities
|
|
scanning bonds ...
|
|
1 = max bonds/atom
|
|
reading bonds ...
|
|
31680 bonds
|
|
2 = max # of 1-2 neighbors
|
|
2 = max # of special neighbors
|
|
|
|
neighbor 0.4 bin
|
|
neigh_modify every 1 delay 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
|
|
|
|
thermo 100
|
|
timestep 0.012
|
|
|
|
run 100
|
|
Memory usage per processor = 4.85536 Mbytes
|
|
Step Temp E_pair E_mol TotEng Press
|
|
0 0.97029772 0.44484087 20.494523 22.394765 4.6721833
|
|
100 0.97145835 0.43803883 20.502691 22.397872 4.626988
|
|
Loop time of 0.274804 on 4 procs for 100 steps with 32000 atoms
|
|
|
|
Pair time (%) = 0.0507675 (18.4741)
|
|
Bond time (%) = 0.0225385 (8.20169)
|
|
Neigh time (%) = 0.121537 (44.2269)
|
|
Comm time (%) = 0.0207262 (7.54219)
|
|
Outpt time (%) = 8.74996e-05 (0.0318408)
|
|
Other time (%) = 0.0591468 (21.5233)
|
|
|
|
Nlocal: 8000 ave 8030 max 7974 min
|
|
Histogram: 1 0 0 1 0 1 0 0 0 1
|
|
Nghost: 4177 ave 4191 max 4160 min
|
|
Histogram: 1 0 0 0 1 0 0 1 0 1
|
|
Neighs: 38995.8 ave 39169 max 38852 min
|
|
Histogram: 1 0 0 1 1 0 0 0 0 1
|
|
|
|
Total # of neighbors = 155983
|
|
Ave neighs/atom = 4.87447
|
|
Ave special neighs/atom = 1.98
|
|
Neighbor list builds = 25
|
|
Dangerous builds = 0
|