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lammps/test/lj_bonds.fix1.log
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LAMMPS (25 Oct 2011)
using 1 OpenMP thread(s) per MPI task
package gpu force 0 0 0.8 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 = 5.26685 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1.3466461 -5.109478 1.0635883 -2.0299604 1.1359111
100 1.4593306 -4.7587436 0.54533967 -2.0287861 2.4513112
200 1.4771556 -4.7655368 0.52660326 -2.0276317 2.434273
300 1.4210985 -4.6501381 0.49187357 -2.0308801 2.9192197
400 1.4183262 -4.7191561 0.56623015 -2.0296917 2.8126041
Loop time of 0.244941 on 3 procs (3 MPI x 1 OpenMP) for 400 steps with 500 atoms
Pair time (%) = 0.145784 (59.5179)
Bond time (%) = 0.0031116 (1.27035)
Neigh time (%) = 0.0205908 (8.40641)
Comm time (%) = 0.072644 (29.6577)
Outpt time (%) = 0.00136662 (0.557936)
Other time (%) = 0.0014445 (0.589733)
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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