forked from lijiext/lammps
72 lines
1.8 KiB
Groff
72 lines
1.8 KiB
Groff
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 0 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 = 17.8547 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 3.68778 on 1 procs for 100 steps with 32000 atoms
|
|
|
|
Pair time (%) = 3.22832 (87.541)
|
|
Neigh time (%) = 0.352955 (9.57093)
|
|
Comm time (%) = 0.0255325 (0.692353)
|
|
Outpt time (%) = 0.000110149 (0.00298687)
|
|
Other time (%) = 0.0808647 (2.19277)
|
|
|
|
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: 1.88909e+06 ave 1.88909e+06 max 1.88909e+06 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 1889091
|
|
Ave neighs/atom = 59.0341
|
|
Neighbor list builds = 5
|
|
Dangerous builds = 0
|