Homec4science
Diffusion lammps (master) Browse

lammps/test/lj_bonds.dyn1.log
4d96e85601aemaster

Last Change
Raw File

lj_bonds.dyn1.log
View Options

LAMMPS (25 Oct 2011)
using 1 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 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 = 5.26715 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 -4.7655368 0.52660337 -2.0276312 2.434274
300 1.4210975 -4.650137 0.49187417 -2.0308799 2.9192219
400 1.418326 -4.7191572 0.56623119 -2.0296921 2.8125978
Loop time of 0.210682 on 3 procs (3 MPI x 1 OpenMP) for 400 steps with 500 atoms
Pair time (%) = 0.142186 (67.4886)
Bond time (%) = 0.00309118 (1.46723)
Neigh time (%) = 0.0206716 (9.81178)
Comm time (%) = 0.0431492 (20.4808)
Outpt time (%) = 0.000177066 (0.0840441)
Other time (%) = 0.00140643 (0.667562)
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
c4science · Help