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lammps/examples/kim/log.kim.lj.9Jan12.linux.1
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LAMMPS (29 Jan 2012)
# 3d Lennard-Jones melt
variable x index 1
variable y index 1
variable z index 1
variable xx equal 20*$x
variable xx equal 20*1
variable yy equal 20*$y
variable yy equal 20*1
variable zz equal 20*$z
variable zz equal 20*1
units metal
atom_style atomic
newton off
lattice fcc 4.4300
Lattice spacing in x,y,z = 4.43 4.43 4.43
region box block 0 ${xx} 0 ${yy} 0 ${zz}
region box block 0 20 0 ${yy} 0 ${zz}
region box block 0 20 0 20 0 ${zz}
region box block 0 20 0 20 0 20
create_box 1 box
Created orthogonal box = (0 0 0) to (88.6 88.6 88.6)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 32000 atoms
#pair_style lj/cut 8.1500
#pair_coeff 1 1 0.0031 2.7400
#pair_modify shift yes
pair_style kim model_Ne_P_LJ
pair_coeff * * Ne
mass 1 20.18
velocity all create 200.0 232345 loop geom
neighbor 0.3 bin
neigh_modify delay 5 every 1 check yes
fix 1 all nve
#fix 1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0
run 100
Memory usage per processor = 19.615 Mbytes
Step Temp E_pair E_mol TotEng Press
0 200 -741.55469 0 85.684388 -34.939092
100 108.37517 -362.56658 0 85.694308 3963.7892
Loop time of 13.6344 on 1 procs for 100 steps with 32000 atoms
Pair time (%) = 12.988 (95.2588)
Neigh time (%) = 0.556374 (4.08065)
Comm time (%) = 0.0138693 (0.101722)
Outpt time (%) = 0.000111103 (0.00081487)
Other time (%) = 0.0760872 (0.558051)
Nlocal: 32000 ave 32000 max 32000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 20131 ave 20131 max 20131 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 2.09236e+06 ave 2.09236e+06 max 2.09236e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 2092355
Ave neighs/atom = 65.3861
Neighbor list builds = 5
Dangerous builds = 0
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