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lammps/examples/gpu/log.gpu.melt.5.0.9Jan12.linux.4
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log.gpu.melt.5.0.9Jan12.linux.4
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LAMMPS (10 Jan 2012)
# 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 = 20.3741 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 -0.4370226
200 0.75772866 -6.1397323 0 -5.0031437 -0.40563885
300 0.75029998 -6.1286577 0 -5.0032121 -0.33104745
400 0.73999268 -6.1132497 0 -5.003265 -0.24002923
500 0.73223459 -6.1016733 0 -5.0033257 -0.16512674
600 0.72450196 -6.0901153 0 -5.0033666 -0.099408327
700 0.71915302 -6.0821406 0 -5.0034153 -0.045922554
800 0.71398822 -6.0744174 0 -5.0034392 -0.0064880998
900 0.70918338 -6.0672194 0 -5.0034485 0.032885247
1000 0.70513415 -6.0611556 0 -5.0034585 0.063293271
Loop time of 20.8409 on 4 procs for 1000 steps with 256000 atoms
Pair time (%) = 14.4203 (69.1925)
Neigh time (%) = 5.91874e-05 (0.000283997)
Comm time (%) = 4.66054 (22.3625)
Outpt time (%) = 0.0455028 (0.218335)
Other time (%) = 1.71444 (8.22633)
Nlocal: 64000 ave 64103 max 63848 min
Histogram: 1 0 0 0 1 0 0 0 0 2
Nghost: 64409.2 ave 64479 max 64338 min
Histogram: 1 1 0 0 0 0 0 0 1 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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