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lammps/examples/gpu/log.gpu.melt.2.5.9Jan12.linux.4
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log.gpu.melt.2.5.9Jan12.linux.4
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LAMMPS (10 Jan 2012)
# 3d Lennard-Jones melt
newton off
package gpu force/neigh 0 1 1
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 2.5
pair_coeff 1 1 1.0 1.0 2.5
neighbor 0.3 bin
neigh_modify delay 0 every 20 check no
fix 1 all nve
thermo 100
run 1000
Memory usage per processor = 14.5128 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1.44 -6.7733685 0 -4.6133769 -5.0196738
100 0.75865619 -5.7603258 0 -4.622346 0.19586113
200 0.75643076 -5.7572857 0 -4.6226439 0.22641355
300 0.74927365 -5.7463989 0 -4.6224928 0.29738053
400 0.74049513 -5.7329265 0 -4.6221881 0.37765479
500 0.73092165 -5.7182628 0 -4.6218846 0.46899675
600 0.72307341 -5.7061845 0 -4.6215786 0.53536825
700 0.71593631 -5.6951696 0 -4.6212694 0.59644919
800 0.71106107 -5.6875486 0 -4.6209611 0.6450072
900 0.70789378 -5.6825117 0 -4.6206752 0.67079907
1000 0.70324302 -5.6753075 0 -4.6204471 0.71004301
Loop time of 8.45152 on 4 procs for 1000 steps with 256000 atoms
Pair time (%) = 5.1208 (60.5903)
Neigh time (%) = 5.52535e-05 (0.00065377)
Comm time (%) = 1.60643 (19.0076)
Outpt time (%) = 0.032979 (0.390213)
Other time (%) = 1.69126 (20.0113)
Nlocal: 64000 ave 64090 max 63900 min
Histogram: 1 0 0 1 0 0 0 0 1 1
Nghost: 30521 ave 30604 max 30461 min
Histogram: 1 0 0 2 0 0 0 0 0 1
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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