forked from lijiext/lammps
60 lines
1.5 KiB
Groff
60 lines
1.5 KiB
Groff
|
LAMMPS (14 Aug 2013)
|
||
|
|
# FENE beadspring benchmark
|
||
|
|
|
||
|
|
units lj
|
||
|
|
atom_style bond
|
||
|
|
special_bonds fene
|
||
|
|
|
||
|
|
read_data data.chain
|
||
|
|
1 = max bonds/atom
|
||
|
|
orthogonal box = (-16.796 -16.796 -16.796) to (16.796 16.796 16.796)
|
||
|
|
1 by 2 by 2 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 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 0.272427 on 4 procs for 100 steps with 32000 atoms
|
||
|
|
|
||
|
|
Pair time (%) = 0.0509947 (18.7187)
|
||
|
|
Bond time (%) = 0.0227102 (8.33625)
|
||
|
|
Neigh time (%) = 0.116272 (42.6802)
|
||
|
|
Comm time (%) = 0.0213055 (7.82062)
|
||
|
|
Outpt time (%) = 7.23004e-05 (0.0265394)
|
||
|
|
Other time (%) = 0.0610721 (22.4178)
|
||
|
|
|
||
|
|
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
|