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lammps/test/lj_bonds.gpu1.log
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lj_bonds.gpu1.log
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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 1.1359109
100 1.4593306 -4.7587435 0.54533971 -2.0287859 2.4513117
200 1.4771558 -4.7655372 0.52660339 -2.0276315 2.4342719
300 1.4210984 -4.6501384 0.49187417 -2.0308798 2.9192189
400 1.4183297 -4.7191611 0.56622943 -2.0296921 2.8125805
Loop time of 0.247898 on 3 procs (3 MPI x 1 OpenMP) for 400 steps with 500 atoms
Pair time (%) = 0.148172 (59.7712)
Bond time (%) = 0.00317772 (1.28187)
Neigh time (%) = 0.0210203 (8.47942)
Comm time (%) = 0.0730778 (29.479)
Outpt time (%) = 0.00134961 (0.544421)
Other time (%) = 0.00110094 (0.444109)
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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