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lammps/examples/gpu/log.gpu.melt.5.0.18Feb13.linux.4
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log.gpu.melt.5.0.18Feb13.linux.4
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LAMMPS (18 Feb 2013)
# 3d Lennard-Jones melt
newton off
package gpu force/neigh 0 1 1 threads_per_atom 8
variable x index 2
variable y index 2
variable z index 2
variable xx equal 20*$x
variable xx equal 20*2
variable yy equal 20*$y
variable yy equal 20*2
variable zz equal 20*$z
variable zz equal 20*2
units lj
atom_style atomic
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 40 0 ${yy} 0 ${zz}
region box block 0 40 0 40 0 ${zz}
region box block 0 40 0 40 0 40
create_box 1 box
Created orthogonal box = (0 0 0) to (67.1838 67.1838 67.1838)
1 by 2 by 2 MPI processor grid
create_atoms 1 box
Created 256000 atoms
mass 1 1.0
velocity all create 1.44 87287 loop geom
pair_style lj/cut/gpu 5.0
pair_coeff 1 1 1.0 1.0 5.0
neighbor 0.3 bin
neigh_modify delay 0 every 20 check no
fix 1 all nve
thermo 100
run 1000
Memory usage per processor = 20.382 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1.44 -7.1616924 0 -5.0017009 -5.6743468
100 0.75998442 -6.1430228 0 -5.0030506 -0.43702261
200 0.75772866 -6.1397323 0 -5.0031437 -0.40563886
300 0.75029993 -6.1286577 0 -5.0032122 -0.33104749
400 0.73999255 -6.1132496 0 -5.0032651 -0.24002869
500 0.73223505 -6.1016739 0 -5.0033256 -0.16512851
600 0.72450374 -6.090118 0 -5.0033666 -0.099412819
700 0.71914115 -6.082123 0 -5.0034155 -0.04585998
800 0.71391558 -6.0743087 0 -5.0034395 -0.0061018629
900 0.70919683 -6.0672408 0 -5.0034497 0.033186808
1000 0.7053422 -6.0614666 0 -5.0034575 0.062941897
Loop time of 21.0469 on 4 procs for 1000 steps with 256000 atoms
Pair time (%) = 17.4649 (82.9807)
Neigh time (%) = 5.51939e-05 (0.000262242)
Comm time (%) = 1.69517 (8.05425)
Outpt time (%) = 0.0226806 (0.107762)
Other time (%) = 1.86413 (8.85702)
Nlocal: 64000 ave 64103 max 63848 min
Histogram: 1 0 0 1 0 0 0 0 0 2
Nghost: 64417.2 ave 64486 max 64349 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 0
Ave neighs/atom = 0
Neighbor list builds = 50
Dangerous builds = 0
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