Homec4science
Diffusion lammps (master) Browse

lammps/test/yukawa.cpu.log
9536e6921158master

Last Change
Raw File

yukawa.cpu.log
View Options

LAMMPS (7 Jan 2012)
using 4 OpenMP thread(s) per MPI task
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 1 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
velocity all create 1.44 87287 loop geom
pair_style yukawa 0.2 2.5
pair_coeff 1 1 5.0
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 = 2.87821 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1.44 53.485465 0 55.644925 21.488684
100 0.93164564 54.471332 0 55.868451 21.362927
200 0.98438305 54.388604 0 55.864809 21.383842
300 1.0191825 54.257915 0 55.786307 21.364265
400 1.0065092 54.27233 0 55.781717 21.357026
Loop time of 1.73947 on 12 procs (3 MPI x 4 OpenMP) for 400 steps with 4000 atoms
Pair time (%) = 1.50501 (86.5212)
Neigh time (%) = 0.118529 (6.81409)
Comm time (%) = 0.104916 (6.03149)
Outpt time (%) = 0.000758012 (0.0435773)
Other time (%) = 0.0102564 (0.589632)
Nlocal: 1333.33 ave 1337 max 1327 min
Histogram: 1 0 0 0 0 0 0 0 0 2
Nghost: 3411.33 ave 3421 max 3394 min
Histogram: 1 0 0 0 0 0 0 0 0 2
Neighs: 66318.7 ave 66472 max 66032 min
Histogram: 1 0 0 0 0 0 0 0 0 2
Total # of neighbors = 198956
Ave neighs/atom = 49.739
Neighbor list builds = 20
Dangerous builds = 0
c4science · Help