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lammps/test/lj_bonds.dyn1.log
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lj_bonds.dyn1.log
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LAMMPS (7 Jan 2012)
using 4 OpenMP thread(s) per MPI task
package gpu force 0 0 -1 threads_per_atom 1
units lj
atom_style molecular
newton off
pair_style lj/cut/gpu 2.5
bond_style harmonic
read_data lj_bonds.data
3 = max bonds/atom
orthogonal box = (0 0 0) to (8.39798 8.39798 8.39798)
1 by 1 by 3 MPI processor grid
500 atoms
500 velocities
419 bonds
3 = max # of 1-2 neighbors
6 = max # of 1-3 neighbors
14 = max # of 1-4 neighbors
17 = max # of special neighbors
pair_coeff 1 1 1.0 1.0 2.5
bond_coeff 1 80.0 1.2
special_bonds lj 0.2 0.5 0.9
3 = max # of 1-2 neighbors
6 = max # of 1-3 neighbors
14 = max # of 1-4 neighbors
17 = max # of special neighbors
neighbor 0.3 bin
neigh_modify delay 0 every 20 check no
fix 1 all nve
timestep 0.003
thermo 100
run 400
Memory usage per processor = 6.19944 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1.3466461 -5.109478 1.0635883 -2.0299605 1.1359108
100 1.4593305 -4.7587435 0.54533963 -2.0287862 2.4513114
200 1.4771558 -4.7655369 0.52660335 -2.0276312 2.4342739
300 1.4210974 -4.6501369 0.49187415 -2.0308799 2.9192223
400 1.418326 -4.7191576 0.56623132 -2.0296922 2.8125965
Loop time of 0.209634 on 12 procs (3 MPI x 4 OpenMP) for 400 steps with 500 atoms
Pair time (%) = 0.141566 (67.5298)
Bond time (%) = 0.00303157 (1.44613)
Neigh time (%) = 0.0205832 (9.81861)
Comm time (%) = 0.0425745 (20.309)
Outpt time (%) = 0.000197728 (0.0943208)
Other time (%) = 0.00168157 (0.802144)
Nlocal: 166.667 ave 180 max 156 min
Histogram: 1 0 0 1 0 0 0 0 0 1
Nghost: 1261.33 ave 1272 max 1248 min
Histogram: 1 0 0 0 0 0 1 0 0 1
Neighs: 0 ave 0 max 0 min
Histogram: 3 0 0 0 0 0 0 0 0 0
FullNghs: 12519.3 ave 13659 max 11803 min
Histogram: 1 1 0 0 0 0 0 0 0 1
Total # of neighbors = 37558
Ave neighs/atom = 75.116
Ave special neighs/atom = 5.732
Neighbor list builds = 20
Dangerous builds = 0
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