forked from lijiext/lammps
111 lines
3.7 KiB
Groff
111 lines
3.7 KiB
Groff
LAMMPS (27 Nov 2018)
|
|
using 1 OpenMP thread(s) per MPI task
|
|
# 3d Lennard-Jones melt
|
|
|
|
units lj
|
|
atom_style atomic
|
|
processors * 1 1
|
|
|
|
variable factor index 1.0
|
|
|
|
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 3 box
|
|
Created orthogonal box = (0 0 0) to (16.796 16.796 16.796)
|
|
4 by 1 by 1 MPI processor grid
|
|
create_atoms 1 box
|
|
Created 4000 atoms
|
|
Time spent = 0.000427008 secs
|
|
mass * 1.0
|
|
|
|
region long block 3 6 0 10 0 10
|
|
set region long type 2
|
|
1400 settings made for type
|
|
|
|
velocity all create 1.0 87287
|
|
|
|
pair_style lj/cut 2.5
|
|
pair_coeff * * 1.0 1.0 2.5
|
|
pair_coeff * 2 1.0 1.0 5.0
|
|
|
|
neighbor 0.3 bin
|
|
neigh_modify every 2 delay 4 check yes
|
|
|
|
group fast type 1
|
|
2600 atoms in group fast
|
|
group slow type 2
|
|
1400 atoms in group slow
|
|
balance 1.0 shift x 5 1.1 weight group 2 fast 1.0 slow ${factor} # out weighted.txt
|
|
balance 1.0 shift x 5 1.1 weight group 2 fast 1.0 slow 1.0
|
|
Neighbor list info ...
|
|
update every 2 steps, delay 4 steps, check yes
|
|
max neighbors/atom: 2000, page size: 100000
|
|
master list distance cutoff = 5.3
|
|
ghost atom cutoff = 5.3
|
|
binsize = 2.65, bins = 7 7 7
|
|
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
|
(1) pair lj/cut, perpetual
|
|
attributes: half, newton on
|
|
pair build: half/bin/atomonly/newton
|
|
stencil: half/bin/3d/newton
|
|
bin: standard
|
|
rebalancing time: 0.000735044 seconds
|
|
iteration count = 2
|
|
group weights: fast=1 slow=1
|
|
initial/final max load/proc = 1200 1200
|
|
initial/final imbalance factor = 1.2 1.2
|
|
x cuts: 0 0.25 0.5 0.6875 1
|
|
y cuts: 0 1
|
|
z cuts: 0 1
|
|
fix 0 all balance 10 1.0 shift x 5 1.1 weight group 2 fast 1.0 slow ${factor}
|
|
fix 0 all balance 10 1.0 shift x 5 1.1 weight group 2 fast 1.0 slow 1.0
|
|
|
|
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
|
|
Per MPI rank memory allocation (min/avg/max) = 3.566 | 3.947 | 4.329 Mbytes
|
|
Step Temp E_pair E_mol TotEng Press Volume
|
|
0 1 -6.9453205 0 -5.4456955 -5.6812358 4738.2137
|
|
50 0.48653399 -6.1788509 0 -5.4492324 -1.6017778 4738.2137
|
|
100 0.53411175 -6.249885 0 -5.4489177 -1.9317606 4738.2137
|
|
150 0.53646658 -6.2527206 0 -5.4482219 -1.9689568 4738.2137
|
|
200 0.54551611 -6.2656326 0 -5.4475631 -2.0042104 4738.2137
|
|
250 0.54677719 -6.2671162 0 -5.4471555 -2.0015995 4738.2137
|
|
Loop time of 1.48981 on 4 procs for 250 steps with 4000 atoms
|
|
|
|
Performance: 72492.623 tau/day, 167.807 timesteps/s
|
|
96.0% CPU use with 4 MPI tasks x 1 OpenMP threads
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 0.22803 | 0.67101 | 1.1622 | 43.7 | 45.04
|
|
Neigh | 0.20611 | 0.2259 | 0.23756 | 2.5 | 15.16
|
|
Comm | 0.085412 | 0.58198 | 1.045 | 47.7 | 39.06
|
|
Output | 0.00016332 | 0.00028861 | 0.0006516 | 0.0 | 0.02
|
|
Modify | 0.0069213 | 0.0070978 | 0.0072331 | 0.1 | 0.48
|
|
Other | | 0.003534 | | | 0.24
|
|
|
|
Nlocal: 1000 ave 1001 max 999 min
|
|
Histogram: 1 0 0 0 0 2 0 0 0 1
|
|
Nghost: 8727 ave 8761 max 8674 min
|
|
Histogram: 1 0 0 0 0 0 1 1 0 1
|
|
Neighs: 149349 ave 260848 max 51191 min
|
|
Histogram: 1 1 0 0 0 0 1 0 0 1
|
|
|
|
Total # of neighbors = 597396
|
|
Ave neighs/atom = 149.349
|
|
Neighbor list builds = 25
|
|
Dangerous builds = 0
|
|
Total wall time: 0:00:01
|