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Steve Plimpton
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LAMMPS (6 Oct 2016)
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# 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
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 1 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 1.52
ghost atom cutoff = 1.52
binsize = 0.76 -> bins = 45 45 45
Steve Plimpton
committed
Memory usage per processor = 4.14663 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
Steve Plimpton
committed
Loop time of 0.269205 on 4 procs for 100 steps with 32000 atoms
Steve Plimpton
committed
Performance: 385133.446 tau/day, 371.464 timesteps/s
99.8% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Steve Plimpton
committed
Pair | 0.049383 | 0.049756 | 0.049988 | 0.1 | 18.48
Bond | 0.022701 | 0.022813 | 0.022872 | 0.0 | 8.47
Neigh | 0.11982 | 0.12002 | 0.12018 | 0.0 | 44.58
Comm | 0.020274 | 0.021077 | 0.022348 | 0.5 | 7.83
Output | 5.3167e-05 | 5.6148e-05 | 6.3181e-05 | 0.1 | 0.02
Modify | 0.046276 | 0.046809 | 0.047016 | 0.1 | 17.39
Other | | 0.008669 | | | 3.22
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
Total wall time: 0:00:00