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 2 by 2 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 = 2.10344 Mbytes
|
|
Step Temp E_pair E_mol TotEng Press
|
|
0 3 -6.7733681 0 -2.2744931 -3.7033504
|
|
50 1.6754119 -4.7947589 0 -2.2822693 5.6615925
|
|
100 1.6503357 -4.756014 0 -2.2811293 5.8050524
|
|
150 1.6596605 -4.7699432 0 -2.2810749 5.7830138
|
|
200 1.6371874 -4.7365462 0 -2.2813789 5.9246674
|
|
250 1.6323462 -4.7292021 0 -2.2812949 5.9762238
|
|
Loop time of 0.210997 on 4 procs for 250 steps with 4000 atoms
|
|
|
|
Performance: 511855.365 tau/day, 1184.850 timesteps/s
|
|
99.6% CPU use with 4 MPI tasks x no OpenMP threads
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 0.15475 | 0.16099 | 0.1682 | 1.2 | 76.30
|
|
Neigh | 0.020829 | 0.021108 | 0.021522 | 0.2 | 10.00
|
|
Comm | 0.01674 | 0.024412 | 0.030987 | 3.3 | 11.57
|
|
Output | 0.00011587 | 0.0001238 | 0.00013185 | 0.1 | 0.06
|
|
Modify | 0.0031242 | 0.0031361 | 0.0031476 | 0.0 | 1.49
|
|
Other | | 0.001227 | | | 0.58
|
|
|
|
Nlocal: 1000 ave 1010 max 982 min
|
|
Histogram: 1 0 0 0 0 0 1 0 0 2
|
|
Nghost: 2703.75 ave 2713 max 2689 min
|
|
Histogram: 1 0 0 0 0 0 0 2 0 1
|
|
Neighs: 37915.5 ave 39239 max 36193 min
|
|
Histogram: 1 0 0 0 0 1 1 0 0 1
|
|
|
|
Total # of neighbors = 151662
|
|
Ave neighs/atom = 37.9155
|
|
Neighbor list builds = 12
|
|
Dangerous builds not checked
|
|
Total wall time: 0:00:00
|