Homec4science
Diffusion lammps (master) Browse

lammps/test/table_linear.gpu.log
86b6a0044923master

Last Change
Raw File

table_linear.gpu.log
View Options

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 linear 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 -9.0302565 0 -6.8707965 10.720955
100 0.76199819 -8.459509 0 -7.3167975 13.73806
200 0.76380712 -8.4655587 0 -7.3201344 13.73151
300 0.75759359 -8.4627181 0 -7.3266118 13.760512
400 0.76138623 -8.4619084 0 -7.3201146 13.741687
Loop time of 5.2826 on 12 procs (3 MPI x 4 OpenMP) for 400 steps with 4000 atoms
Pair time (%) = 3.39541 (64.2752)
Neigh time (%) = 1.64176 (31.0786)
Comm time (%) = 0.210248 (3.98)
Outpt time (%) = 0.0239763 (0.453873)
Other time (%) = 0.0112154 (0.212308)
Nlocal: 1333.33 ave 1400 max 1285 min
Histogram: 1 0 1 0 0 0 0 0 0 1
Nghost: 15538 ave 15849 max 15341 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: 911549 ave 961981 max 879447 min
Histogram: 1 1 0 0 0 0 0 0 0 1
Total # of neighbors = 2734646
Ave neighs/atom = 683.662
Neighbor list builds = 20
Dangerous builds = 0
c4science · Help