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lammps/examples/gpu/log.gpu.melt.2.5.1Feb14.linux.1
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log.gpu.melt.2.5.1Feb14.linux.1
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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 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 = 46.8462 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 0.75643086 -5.7572859 0 -4.6226441 0.22641241
300 0.74927423 -5.7463997 0 -4.6224927 0.29737707
400 0.74049393 -5.7329259 0 -4.6221893 0.3776681
500 0.73092107 -5.7182622 0 -4.6218849 0.46900655
600 0.72320925 -5.7064076 0 -4.6215979 0.53444495
700 0.71560947 -5.6946702 0 -4.6212602 0.59905402
800 0.71306623 -5.6906095 0 -4.6210143 0.62859381
900 0.70675364 -5.6807352 0 -4.6206089 0.68471945
1000 0.7044073 -5.6771664 0 -4.6205596 0.70033364
Loop time of 21.016 on 1 procs for 1000 steps with 256000 atoms
Pair time (%) = 13.4638 (64.0646)
Neigh time (%) = 6.74725e-05 (0.000321052)
Comm time (%) = 1.09447 (5.20779)
Outpt time (%) = 0.0103211 (0.0491108)
Other time (%) = 6.44732 (30.6781)
Nlocal: 256000 ave 256000 max 256000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 69917 ave 69917 max 69917 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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