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lammps/bench/log.1Oct06.chain.lmp.scaled.liberty.8
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LAMMPS (1 Oct 2006)
# FENE beadspring benchmark
variable x index 1
variable y index 1
variable z index 1
units lj
atom_style bond
atom_modify map hash
special_bonds 0.0 1.0 1.0
read_data data.chain
1 = max bonds/atom
2 by 2 by 2 processor grid
32000 atoms
32000 velocities
31680 bonds
2 = max # of 1-2 neighbors
2 = max # of special neighbors
replicate $x $y $z
replicate 2 $y $z
replicate 2 2 $z
replicate 2 2 2
2 by 2 by 2 processor grid
256000 atoms
253440 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 = 10.1502 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0.97027119 0.44484087 20.494523 22.394765 4.6721833
100 0.97424237 0.44152909 20.501694 22.404581 4.6873411
Loop time of 5.67904 on 8 procs for 100 steps with 256000 atoms
Pair time (%) = 1.11213 (19.5831)
Bond time (%) = 0.547845 (9.64677)
Neigh time (%) = 1.54568 (27.2173)
Comm time (%) = 1.02577 (18.0624)
Outpt time (%) = 0.00302154 (0.0532051)
Other time (%) = 1.44459 (25.4372)
Nlocal: 32000 ave 32058 max 31953 min
Histogram: 1 1 0 1 2 1 1 0 0 1
Nghost: 9505.38 ave 9533 max 9479 min
Histogram: 2 0 0 1 0 2 1 1 0 1
Neighs: 155776 ave 156274 max 155380 min
Histogram: 1 0 1 1 3 1 0 0 0 1
Total # of neighbors = 1246208
Ave neighs/atom = 4.868
Ave special neighs/atom = 1.98
Neighbor list builds = 25
Dangerous builds = 0
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