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LAMMPS (10 Sep 2010)
# 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 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 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 1
orthogonal box = (-16.796 -16.796 -16.796) to (50.388 50.388 16.796)
2 by 2 by 1 processor grid
128000 atoms
126720 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 = 10.0339 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0.97027498 0.44484087 20.494523 22.394765 4.6721833
100 0.97682955 0.44239968 20.500229 22.407862 4.6527025
Loop time of 2.44443 on 4 procs for 100 steps with 128000 atoms
Pair time (%) = 0.512437 (20.9635)
Bond time (%) = 0.34535 (14.128)
Neigh time (%) = 0.750835 (30.7162)
Comm time (%) = 0.225137 (9.2102)
Outpt time (%) = 0.000238776 (0.00976818)
Other time (%) = 0.61043 (24.9723)
Nlocal: 32000 ave 32015 max 31983 min
Histogram: 1 0 1 0 0 0 0 0 1 1
Nghost: 9492 ave 9522 max 9432 min
Histogram: 1 0 0 0 0 0 1 0 0 2
Neighs: 155837 ave 156079 max 155506 min
Histogram: 1 0 0 0 0 1 0 0 1 1
Total # of neighbors = 623349
Ave neighs/atom = 4.86991
Ave special neighs/atom = 1.98
Neighbor list builds = 25
Dangerous builds = 0
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