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lammps/examples/gpu/log.gpu.melt.2.5.9Jan12.linux.1
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log.gpu.melt.2.5.9Jan12.linux.1
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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 1 by 1 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 = 46.8382 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1.44 -6.7733685 0 -4.6133769 -5.0196738
100 0.75865618 -5.760326 0 -4.6223462 0.19586078
200 0.75643081 -5.7572862 0 -4.6226445 0.22641252
300 0.74927357 -5.7463992 0 -4.6224932 0.2973801
400 0.7404924 -5.7329247 0 -4.6221905 0.37767073
500 0.73092032 -5.7182616 0 -4.6218854 0.46900679
600 0.72315678 -5.706314 0 -4.621583 0.5348031
700 0.71597165 -5.6952207 0 -4.6212675 0.59549602
800 0.71194748 -5.6889042 0 -4.6209871 0.63784817
900 0.70596464 -5.6796285 0 -4.6206857 0.68573109
1000 0.70323336 -5.67534 0 -4.6204941 0.7069076
Loop time of 20.1772 on 1 procs for 1000 steps with 256000 atoms
Pair time (%) = 12.8361 (63.6167)
Neigh time (%) = 7.34329e-05 (0.00036394)
Comm time (%) = 1.08434 (5.3741)
Outpt time (%) = 0.0102942 (0.051019)
Other time (%) = 6.24641 (30.9578)
Nlocal: 256000 ave 256000 max 256000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 69905 ave 69905 max 69905 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 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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