78 lines
2.1 KiB
Plaintext
78 lines
2.1 KiB
Plaintext
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
|
|
set group all type/fraction 2 0.5 14992
|
|
1988 settings made for type/fraction
|
|
|
|
mass 1 1.0
|
|
mass 2 1.1
|
|
|
|
velocity all create 1.44 87287 loop geom
|
|
|
|
pair_style cg/cmm/gpu 2.5
|
|
pair_coeff 1 1 lj9_6 1.0 1.1
|
|
pair_coeff 1 2 lj12_6 1.1 1.0
|
|
pair_coeff 2 2 lj12_4 1.2 0.9
|
|
|
|
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 = 4.35997 Mbytes
|
|
Step Temp E_pair E_mol TotEng Press
|
|
0 1.44 -7.8292043 0 -5.6697443 -3.1563455
|
|
100 0.8414706 -6.9495717 0 -5.6876814 1.2918399
|
|
200 0.84889476 -6.9637169 0 -5.6906931 1.2950569
|
|
300 0.83792217 -6.9455332 0 -5.6889641 1.4342245
|
|
400 0.85824231 -6.9752127 0 -5.6881711 1.3658012
|
|
Loop time of 0.332686 on 12 procs (3 MPI x 4 OpenMP) for 400 steps with 4000 atoms
|
|
|
|
Pair time (%) = 0.127176 (38.227)
|
|
Neigh time (%) = 0.125708 (37.7858)
|
|
Comm time (%) = 0.0674972 (20.2886)
|
|
Outpt time (%) = 0.00114512 (0.344206)
|
|
Other time (%) = 0.0111597 (3.35442)
|
|
|
|
Nlocal: 1333.33 ave 1364 max 1294 min
|
|
Histogram: 1 0 0 0 0 0 1 0 0 1
|
|
Nghost: 3440 ave 3479 max 3371 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 2
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 3 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 100591 ave 103582 max 96456 min
|
|
Histogram: 1 0 0 0 0 0 0 1 0 1
|
|
|
|
Total # of neighbors = 301774
|
|
Ave neighs/atom = 75.4435
|
|
Neighbor list builds = 20
|
|
Dangerous builds = 0
|