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lammps/test/table.gpu.log
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table.gpu.log
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LAMMPS (7 Jan 2012)
using 4 OpenMP thread(s) per MPI task
package gpu force 0 0 1
variable x index 1
variable y index 1
variable z index 1
variable xx equal 10*$x
variable xx equal 10*1
variable yy equal 10*$y
variable yy equal 10*1
variable zz equal 10*$z
variable zz equal 10*1
units lj
atom_style atomic
newton off
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 10 0 ${yy} 0 ${zz}
region box block 0 10 0 10 0 ${zz}
region box block 0 10 0 10 0 10
create_box 2 box
Created orthogonal box = (0 0 0) to (16.796 16.796 16.796)
1 by 1 by 3 MPI processor grid
create_atoms 1 box
Created 4000 atoms
mass 1 1.0
mass 2 1.0
set type 1 type/fraction 2 0.5 190343
2038 settings made for type/fraction
velocity all create 1.44 87287 loop geom
pair_style table/gpu lookup 1000
pair_coeff 1 1 lj126_table.txt LJ_126_1.0
pair_coeff 1 2 lj126_table.txt LJ_126_1.0
pair_coeff 2 2 lj126_table.txt LJ_126_2.0
neighbor 0.3 bin
neigh_modify delay 0 every 20 check no
fix 1 all nve
timestep 0.003
thermo 100
run 400
Memory usage per processor = 10.4976 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1.44 -8.9757445 0 -6.8162845 10.298289
100 0.76168375 -8.4600263 0 -7.3177863 13.720325
200 0.76498332 -8.4689497 0 -7.3217615 13.724688
300 0.75711015 -8.4631635 0 -7.3277822 13.747426
400 0.76199489 -8.4637924 0 -7.3210858 13.725151
Loop time of 4.48768 on 12 procs (3 MPI x 4 OpenMP) for 400 steps with 4000 atoms
Pair time (%) = 2.62317 (58.4526)
Neigh time (%) = 1.63917 (36.5259)
Comm time (%) = 0.197668 (4.40467)
Outpt time (%) = 0.0165066 (0.36782)
Other time (%) = 0.0111776 (0.249073)
Nlocal: 1333.33 ave 1400 max 1281 min
Histogram: 1 0 0 1 0 0 0 0 0 1
Nghost: 15530.7 ave 15849 max 15327 min
Histogram: 1 1 0 0 0 0 0 0 0 1
Neighs: 0 ave 0 max 0 min
Histogram: 3 0 0 0 0 0 0 0 0 0
FullNghs: 911539 ave 961883 max 877279 min
Histogram: 1 0 1 0 0 0 0 0 0 1
Total # of neighbors = 2734616
Ave neighs/atom = 683.654
Neighbor list builds = 20
Dangerous builds = 0
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