93 lines
2.7 KiB
Plaintext
93 lines
2.7 KiB
Plaintext
LAMMPS (7 Jan 2012)
|
|
using 4 OpenMP thread(s) per MPI task
|
|
package gpu force 0 0 0.8
|
|
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 charge
|
|
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
|
|
region half block 0 ${xx} 0 ${yy} 0 4.5
|
|
region half block 0 10 0 ${yy} 0 4.5
|
|
region half block 0 10 0 10 0 4.5
|
|
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
|
|
group ga region box
|
|
4000 atoms in group ga
|
|
group gp region half
|
|
2000 atoms in group gp
|
|
group gn subtract ga gp
|
|
2000 atoms in group gn
|
|
set group gp charge 0.5
|
|
2000 settings made for charge
|
|
set group gn charge -0.5
|
|
2000 settings made for charge
|
|
set group gn type 2
|
|
2000 settings made for type
|
|
|
|
mass 1 1.0
|
|
mass 2 1.1
|
|
|
|
velocity all create 1.44 87287 loop geom
|
|
|
|
pair_style hybrid lj/cut/coul/cut/gpu 2.5 5.0 lj/cut 2.5
|
|
pair_coeff 1 1 lj/cut/coul/cut/gpu 1.0 1.0
|
|
pair_coeff 1 2 lj/cut/coul/cut/gpu 0.95 0.9
|
|
pair_coeff 2 2 lj/cut 0.8 0.85
|
|
|
|
neighbor 0.3 bin
|
|
neigh_modify delay 0 every 20 check no
|
|
|
|
fix 1 all nve
|
|
|
|
timestep 0.003
|
|
thermo 100
|
|
thermo_style custom step temp evdwl ecoul epair etotal press
|
|
|
|
run 400
|
|
Memory usage per processor = 15.5132 Mbytes
|
|
Step Temp E_vdwl E_coul E_pair TotEng Press
|
|
0 1.44 -4.6540199 3.2322455 -1.4217744 0.73768556 -2.9369758
|
|
100 1.1663385 -4.034266 2.6671672 -1.3670988 0.38197156 1.8370963
|
|
200 1.2770234 -3.9480794 1.9776142 -1.9704651 -0.055408896 2.1690462
|
|
300 1.323562 -3.8448684 1.5238186 -2.3210497 -0.33620304 2.5380693
|
|
400 1.3704622 -3.7952396 1.2357067 -2.5595329 -0.50435357 2.4808701
|
|
Loop time of 2.40187 on 12 procs (3 MPI x 4 OpenMP) for 400 steps with 4000 atoms
|
|
|
|
Pair time (%) = 1.32904 (55.3336)
|
|
Neigh time (%) = 0.62616 (26.0697)
|
|
Comm time (%) = 0.427576 (17.8018)
|
|
Outpt time (%) = 0.00713468 (0.297047)
|
|
Other time (%) = 0.01196 (0.497943)
|
|
|
|
Nlocal: 1333.33 ave 1447 max 1126 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 2
|
|
Nghost: 8984.67 ave 9146 max 8863 min
|
|
Histogram: 1 0 1 0 0 0 0 0 0 1
|
|
Neighs: 361730 ave 422276 max 286814 min
|
|
Histogram: 1 0 0 0 0 0 1 0 0 1
|
|
FullNghs: 482989 ave 543428 max 373740 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 2
|
|
|
|
Total # of neighbors = 1448966
|
|
Ave neighs/atom = 362.241
|
|
Neighbor list builds = 20
|
|
Dangerous builds = 0
|