123 lines
3.6 KiB
Plaintext
123 lines
3.6 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 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 0.9
|
|
2000 settings made for charge
|
|
set group gn charge -0.9
|
|
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 cg/cmm/coul/msm/gpu C3 2.5 5.0
|
|
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
|
|
thermo_style custom step temp evdwl ecoul epair etotal press
|
|
run 200
|
|
Memory usage per processor = 11.7759 Mbytes
|
|
Step Temp E_vdwl E_coul E_pair TotEng Press
|
|
0 1.44 -8.0744201 3.9599586 -4.1144615 -1.9550015 -4.4122458
|
|
100 1.0534461 -7.2795434 4.2095037 -3.0700397 -1.4902656 -0.71140718
|
|
200 1.3528836 -7.4146213 4.582898 -2.8317233 -0.80290524 -0.36324103
|
|
Loop time of 0.723342 on 12 procs (3 MPI x 4 OpenMP) for 200 steps with 4000 atoms
|
|
|
|
Pair time (%) = 0.268062 (37.0588)
|
|
Neigh time (%) = 0.313244 (43.3051)
|
|
Comm time (%) = 0.134918 (18.6521)
|
|
Outpt time (%) = 0.00112526 (0.155564)
|
|
Other time (%) = 0.00599225 (0.828412)
|
|
|
|
Nlocal: 1333.33 ave 1475 max 1202 min
|
|
Histogram: 1 0 0 0 1 0 0 0 0 1
|
|
Nghost: 9177.67 ave 9278 max 9127 min
|
|
Histogram: 2 0 0 0 0 0 0 0 0 1
|
|
Neighs: 536461 ave 618119 max 444348 min
|
|
Histogram: 1 0 0 0 0 1 0 0 0 1
|
|
FullNghs: 711377 ave 831213 max 589176 min
|
|
Histogram: 1 0 0 0 0 1 0 0 0 1
|
|
|
|
Total # of neighbors = 2134130
|
|
Ave neighs/atom = 533.533
|
|
Neighbor list builds = 10
|
|
Dangerous builds = 0
|
|
|
|
pair_style cg/cmm/coul/msm/gpu C4 2.5 5.0
|
|
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
|
|
|
|
run 200
|
|
Memory usage per processor = 10.9348 Mbytes
|
|
Step Temp E_vdwl E_coul E_pair TotEng Press
|
|
200 1.3528836 -7.4146213 3.6960266 -3.7185947 -1.6897766 0.30792513
|
|
300 1.5031054 -7.4165893 3.9982238 -3.4183654 -1.1642711 1.7041313
|
|
400 1.4794842 -7.4487996 3.9299526 -3.518847 -1.3001755 1.385431
|
|
Loop time of 0.769411 on 12 procs (3 MPI x 4 OpenMP) for 200 steps with 4000 atoms
|
|
|
|
Pair time (%) = 0.267858 (34.8134)
|
|
Neigh time (%) = 0.316578 (41.1455)
|
|
Comm time (%) = 0.17781 (23.1098)
|
|
Outpt time (%) = 0.00118462 (0.153965)
|
|
Other time (%) = 0.00598065 (0.777302)
|
|
|
|
Nlocal: 1333.33 ave 1547 max 1200 min
|
|
Histogram: 1 1 0 0 0 0 0 0 0 1
|
|
Nghost: 9168 ave 9426 max 8997 min
|
|
Histogram: 1 1 0 0 0 0 0 0 0 1
|
|
Neighs: 544527 ave 682132 max 409992 min
|
|
Histogram: 1 0 0 0 1 0 0 0 0 1
|
|
FullNghs: 721543 ave 923662 max 550503 min
|
|
Histogram: 1 0 0 1 0 0 0 0 0 1
|
|
|
|
Total # of neighbors = 2164630
|
|
Ave neighs/atom = 541.158
|
|
Neighbor list builds = 10
|
|
Dangerous builds = 0
|