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lammps/test/morse.gpu.log
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morse.gpu.log
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LAMMPS (25 Oct 2011)
using 1 OpenMP thread(s) per MPI task
package gpu force 0 0 1
variable x index 1
variable y index 1
variable z index 1
variable xx equal 10*$x
variable xx equal 10*1
variable yy equal 10*$y
variable yy equal 10*1
variable zz equal 10*$z
variable zz equal 10*1
units lj
atom_style atomic
newton off
lattice fcc 0.8442
Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
region box block 0 ${xx} 0 ${yy} 0 ${zz}
region box block 0 10 0 ${yy} 0 ${zz}
region box block 0 10 0 10 0 ${zz}
region box block 0 10 0 10 0 10
create_box 1 box
Created orthogonal box = (0 0 0) to (16.796 16.796 16.796)
1 by 1 by 3 processor grid
create_atoms 1 box
Created 4000 atoms
mass 1 1.0
velocity all create 1.44 87287 loop geom
pair_style morse/gpu 2.5
pair_coeff 1 1 2.5 2.0 1.5
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 = 3.44443 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1.44 -31.742119 0 -29.582659 9.6523673
100 0.64007193 -30.749402 0 -29.789534 9.7272786
200 0.65881896 -30.770423 0 -29.782441 9.7198623
300 0.6815965 -30.811496 0 -29.789357 9.7014945
400 0.67454202 -30.809529 0 -29.797969 9.6921544
Loop time of 0.328934 on 3 procs (3 MPI x 1 OpenMP) for 400 steps with 4000 atoms
Pair time (%) = 0.124429 (37.8278)
Neigh time (%) = 0.121617 (36.9731)
Comm time (%) = 0.0701596 (21.3294)
Outpt time (%) = 0.00163738 (0.497783)
Other time (%) = 0.0110913 (3.37189)
Nlocal: 1333.33 ave 1399 max 1298 min
Histogram: 2 0 0 0 0 0 0 0 0 1
Nghost: 3526.67 ave 3629 max 3341 min
Histogram: 1 0 0 0 0 0 0 0 0 2
Neighs: 0 ave 0 max 0 min
Histogram: 3 0 0 0 0 0 0 0 0 0
FullNghs: 101649 ave 106570 max 98646 min
Histogram: 1 1 0 0 0 0 0 0 0 1
Total # of neighbors = 304946
Ave neighs/atom = 76.2365
Neighbor list builds = 20
Dangerous builds = 0
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