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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 1 by 1 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 = 12.0423 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
Steve Plimpton
committed
Loop time of 0.977647 on 1 procs for 100 steps with 32000 atoms
Steve Plimpton
committed
Performance: 106050.541 tau/day, 102.286 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Steve Plimpton
committed
Pair | 0.19421 | 0.19421 | 0.19421 | 0.0 | 19.86
Bond | 0.08741 | 0.08741 | 0.08741 | 0.0 | 8.94
Neigh | 0.45791 | 0.45791 | 0.45791 | 0.0 | 46.84
Comm | 0.032649 | 0.032649 | 0.032649 | 0.0 | 3.34
Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01
Modify | 0.18071 | 0.18071 | 0.18071 | 0.0 | 18.48
Other | | 0.02464 | | | 2.52
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 = 25
Dangerous builds = 0
Total wall time: 0:00:01