104 lines
2.9 KiB
Plaintext
104 lines
2.9 KiB
Plaintext
LAMMPS (25 Oct 2011)
|
|
using 1 OpenMP thread(s) per MPI task
|
|
package gpu force 0 0 -1 threads_per_atom 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 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/charmm/coul/long/gpu 3 5
|
|
pair_coeff 1 1 1.0 1.0
|
|
pair_coeff 2 2 0.8 0.85
|
|
kspace_style pppm/gpu 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 = 8.59337 Mbytes
|
|
Step Temp E_vdwl E_coul E_pair TotEng Press
|
|
0 1.44 -4.8899635 0.59246614 2.6419489 4.8014089 -2.1553005
|
|
100 1.5653159 -3.997106 0.53227234 2.4535606 4.8009475 4.482793
|
|
200 1.9120678 -3.6115319 0.50248645 1.9329343 4.800319 7.5318494
|
|
300 2.0762369 -3.6068484 0.48634626 1.6868796 4.8004563 7.7874467
|
|
400 2.1645557 -3.567067 0.45603718 1.5544102 4.800432 7.6600529
|
|
Loop time of 3.16493 on 3 procs (3 MPI x 1 OpenMP) for 400 steps with 4000 atoms
|
|
|
|
Pair time (%) = 1.66393 (52.5739)
|
|
Kspce time (%) = 0.729183 (23.0395)
|
|
Neigh time (%) = 0.599751 (18.9499)
|
|
Comm time (%) = 0.158625 (5.01196)
|
|
Outpt time (%) = 0.00124613 (0.0393732)
|
|
Other time (%) = 0.0121991 (0.385446)
|
|
|
|
FFT time (% of Kspce) = 0.38599 (52.9346)
|
|
FFT Gflps 3d (1d only) = 2.73168 4.79121
|
|
|
|
Nlocal: 1333.33 ave 1515 max 1240 min
|
|
Histogram: 2 0 0 0 0 0 0 0 0 1
|
|
Nghost: 8970.67 ave 9172 max 8653 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: 705826 ave 803579 max 641549 min
|
|
Histogram: 1 1 0 0 0 0 0 0 0 1
|
|
|
|
Total # of neighbors = 2117478
|
|
Ave neighs/atom = 529.37
|
|
Neighbor list builds = 20
|
|
Dangerous builds = 0
|