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lammps/examples/accelerate/log.lj.5.0.1Feb14.gpu.1
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log.lj.5.0.1Feb14.gpu.1
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LAMMPS (1 Feb 2014)
# 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 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 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 = 58.5717 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1.44 -7.1616931 0 -5.0017016 -5.6743465
100 0.75998441 -6.1430228 0 -5.0030506 -0.43702263
200 0.75772859 -6.1397321 0 -5.0031437 -0.40563811
300 0.75030002 -6.1286578 0 -5.0032122 -0.33104717
400 0.73999054 -6.1132463 0 -5.0032649 -0.24001424
500 0.73224838 -6.1016938 0 -5.0033255 -0.16524979
600 0.72455889 -6.0902001 0 -5.003366 -0.099949772
700 0.71911385 -6.0820798 0 -5.0034133 -0.046759186
800 0.71253787 -6.0722342 0 -5.0034316 0.0019671065
900 0.70835425 -6.0659819 0 -5.0034546 0.037482543
1000 0.70648171 -6.0631852 0 -5.0034668 0.057159495
Loop time of 53.1575 on 1 procs for 1000 steps with 256000 atoms
Pair time (%) = 45.4859 (85.5682)
Neigh time (%) = 7.9155e-05 (0.000148907)
Comm time (%) = 1.40304 (2.63941)
Outpt time (%) = 0.00999498 (0.0188026)
Other time (%) = 6.25847 (11.7734)
Nlocal: 256000 ave 256000 max 256000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 141542 ave 141542 max 141542 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
Please see the log.cite file for references relevant to this simulation
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