82 lines
2.2 KiB
Plaintext
82 lines
2.2 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
|
|
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 spline 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 -9.0320174 0 -6.8725574 10.680437
|
|
100 0.7615147 -8.4628369 0 -7.3208504 13.700982
|
|
200 0.76309818 -8.4686183 0 -7.3242572 13.695355
|
|
300 0.75730168 -8.466383 0 -7.3307145 13.722254
|
|
400 0.76036146 -8.4647772 0 -7.3245201 13.706996
|
|
Loop time of 5.4901 on 12 procs (3 MPI x 4 OpenMP) for 400 steps with 4000 atoms
|
|
|
|
Pair time (%) = 3.55948 (64.8346)
|
|
Neigh time (%) = 1.63639 (29.8062)
|
|
Comm time (%) = 0.258795 (4.71385)
|
|
Outpt time (%) = 0.0242996 (0.442608)
|
|
Other time (%) = 0.0111307 (0.20274)
|
|
|
|
Nlocal: 1333.33 ave 1400 max 1285 min
|
|
Histogram: 1 0 1 0 0 0 0 0 0 1
|
|
Nghost: 15538.7 ave 15845 max 15345 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: 911555 ave 962003 max 879967 min
|
|
Histogram: 1 1 0 0 0 0 0 0 0 1
|
|
|
|
Total # of neighbors = 2734664
|
|
Ave neighs/atom = 683.666
|
|
Neighbor list builds = 20
|
|
Dangerous builds = 0
|
|
|
|
|
|
|