105 lines
2.9 KiB
Plaintext
105 lines
2.9 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 0.5
|
|
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 lj/class2/coul/long/gpu 2.5 5.0
|
|
pair_coeff 1 1 1.0 1.0
|
|
pair_coeff 1 2 0.95 0.9
|
|
pair_coeff 2 2 0.8 0.85
|
|
kspace_style pppm 1e-4
|
|
|
|
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
|
|
PPPM initialization ...
|
|
G vector = 0.58028
|
|
grid = 24 24 24
|
|
stencil order = 5
|
|
RMS precision = 4.53695e-05
|
|
using double precision FFTs
|
|
brick FFT buffer size/proc = 10933 4608 7569
|
|
Memory usage per processor = 10.6632 Mbytes
|
|
Step Temp E_vdwl E_coul E_pair TotEng Press
|
|
0 1.44 -3.2021096 0.59246616 4.3298024 6.4892624 -0.77985137
|
|
100 2.1472944 -2.9101351 0.51083414 3.2673455 6.4874818 3.9151832
|
|
200 3.1752337 -2.7236639 0.38954883 1.7173613 6.4790212 6.0120287
|
|
300 3.7383845 -2.5766399 0.31130788 0.87065492 6.4768298 6.9900579
|
|
400 4.0748475 -2.5053429 0.24501018 0.37443134 6.4851745 6.6135909
|
|
Loop time of 1.98299 on 12 procs (3 MPI x 4 OpenMP) for 400 steps with 4000 atoms
|
|
|
|
Pair time (%) = 0.216384 (10.912)
|
|
Kspce time (%) = 1.04871 (52.885)
|
|
Neigh time (%) = 0.624066 (31.4709)
|
|
Comm time (%) = 0.0815353 (4.11173)
|
|
Outpt time (%) = 0.000186443 (0.00940211)
|
|
Other time (%) = 0.0121147 (0.610929)
|
|
|
|
FFT time (% of Kspce) = 0.382233 (36.448)
|
|
FFT Gflps 3d (1d only) = 2.75853 4.52123
|
|
|
|
Nlocal: 1333.33 ave 1558 max 1214 min
|
|
Histogram: 2 0 0 0 0 0 0 0 0 1
|
|
Nghost: 8893 ave 9118 max 8528 min
|
|
Histogram: 1 0 0 0 0 0 0 0 1 1
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 3 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 707006 ave 834456 max 629416 min
|
|
Histogram: 1 1 0 0 0 0 0 0 0 1
|
|
|
|
Total # of neighbors = 2121018
|
|
Ave neighs/atom = 530.255
|
|
Neighbor list builds = 20
|
|
Dangerous builds = 0
|