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lammps/examples/accelerate/log.lj.1Feb14.gpu.4
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log.lj.1Feb14.gpu.4
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LAMMPS (1 Feb 2014)
# 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 = 14.5208 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1.44 -6.7733683 0 -4.6133768 -5.0196737
100 0.75865617 -5.760326 0 -4.6223462 0.19586079
200 0.75643087 -5.7572859 0 -4.6226441 0.2264124
300 0.74927423 -5.7463997 0 -4.6224927 0.29737713
400 0.7404939 -5.7329258 0 -4.6221893 0.37766836
500 0.73092104 -5.7182626 0 -4.6218853 0.46900587
600 0.72320865 -5.7064076 0 -4.6215989 0.53444677
700 0.71560468 -5.6946635 0 -4.6212607 0.59907258
800 0.7130474 -5.6905859 0 -4.621019 0.62875333
900 0.70683795 -5.680864 0 -4.6206112 0.6839564
1000 0.70454326 -5.6773491 0 -4.6205384 0.69975744
Loop time of 8.72938 on 4 procs for 1000 steps with 256000 atoms
Pair time (%) = 5.30046 (60.7198)
Neigh time (%) = 5.78761e-05 (0.000663004)
Comm time (%) = 1.62433 (18.6076)
Outpt time (%) = 0.0129588 (0.14845)
Other time (%) = 1.79157 (20.5235)
Nlocal: 64000 ave 64066 max 63924 min
Histogram: 1 0 1 0 0 0 0 0 0 2
Nghost: 30535 ave 30559 max 30518 min
Histogram: 1 0 1 0 1 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
Please see the log.cite file for references relevant to this simulation
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