forked from lijiext/lammps
79 lines
2.5 KiB
Groff
79 lines
2.5 KiB
Groff
LAMMPS (5 Oct 2016)
|
|
# 3d Lennard-Jones melt
|
|
|
|
units lj
|
|
atom_style atomic
|
|
|
|
lattice fcc 0.8442
|
|
Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
|
|
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 1 MPI processor grid
|
|
create_atoms 1 box
|
|
Created 4000 atoms
|
|
mass 1 1.0
|
|
|
|
velocity all create 3.0 87287
|
|
|
|
pair_style lj/cut 2.5
|
|
pair_coeff 1 1 1.0 1.0 2.5
|
|
|
|
neighbor 0.3 bin
|
|
neigh_modify every 20 delay 0 check no
|
|
|
|
fix 1 all nve
|
|
|
|
#dump id all atom 50 dump.melt
|
|
|
|
#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30
|
|
#dump_modify 2 pad 3
|
|
|
|
#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30
|
|
#dump_modify 3 pad 3
|
|
|
|
thermo 50
|
|
run 250
|
|
Neighbor list info ...
|
|
1 neighbor list requests
|
|
update every 20 steps, delay 0 steps, check no
|
|
max neighbors/atom: 2000, page size: 100000
|
|
master list distance cutoff = 2.8
|
|
ghost atom cutoff = 2.8
|
|
binsize = 1.4 -> bins = 12 12 12
|
|
Memory usage per processor = 2.19271 Mbytes
|
|
Step Temp E_pair E_mol TotEng Press
|
|
0 3 -6.7733681 0 -2.2744931 -3.7033504
|
|
50 1.6758903 -4.7955425 0 -2.2823355 5.670064
|
|
100 1.6458363 -4.7492704 0 -2.2811332 5.8691042
|
|
150 1.6324555 -4.7286791 0 -2.280608 5.9589514
|
|
200 1.6630725 -4.7750988 0 -2.2811136 5.7364886
|
|
250 1.6275257 -4.7224992 0 -2.281821 5.9567365
|
|
Loop time of 0.724365 on 1 procs for 250 steps with 4000 atoms
|
|
|
|
Performance: 149096.106 tau/day, 345.130 timesteps/s
|
|
99.8% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 0.61654 | 0.61654 | 0.61654 | 0.0 | 85.11
|
|
Neigh | 0.081313 | 0.081313 | 0.081313 | 0.0 | 11.23
|
|
Comm | 0.010941 | 0.010941 | 0.010941 | 0.0 | 1.51
|
|
Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01
|
|
Modify | 0.012401 | 0.012401 | 0.012401 | 0.0 | 1.71
|
|
Other | | 0.003077 | | | 0.42
|
|
|
|
Nlocal: 4000 ave 4000 max 4000 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 5499 ave 5499 max 5499 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 151513 ave 151513 max 151513 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 151513
|
|
Ave neighs/atom = 37.8783
|
|
Neighbor list builds = 12
|
|
Dangerous builds not checked
|
|
Total wall time: 0:00:00
|