161 lines
5.6 KiB
Groff
161 lines
5.6 KiB
Groff
LAMMPS (3 Aug 2023 - Development - patch_2Aug2023-790-g0fbe388cbd)
|
|
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
|
|
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 = 1.6795962 1.6795962 1.6795962
|
|
region box block 0 10 0 10 0 10
|
|
create_box 3 box
|
|
Created orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
|
|
4 by 1 by 1 MPI processor grid
|
|
create_atoms 1 box
|
|
Created 4000 atoms
|
|
using lattice units in orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
|
|
create_atoms CPU = 0.000 seconds
|
|
mass * 1.0
|
|
|
|
region long block 3 6 0 10 0 10
|
|
set region long type 2
|
|
Setting atom values ...
|
|
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
|
|
|
|
balance 1.0 shift x 5 1.1 # out unweighted.txt
|
|
Balancing ...
|
|
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
|
|
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
|
|
bin: standard
|
|
rebalancing time: 0.000 seconds
|
|
iteration count = 2
|
|
initial/final maximal 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
|
|
|
|
balance 1.0 x uniform
|
|
Balancing ...
|
|
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
|
|
rebalancing time: 0.000 seconds
|
|
iteration count = 0
|
|
initial/final maximal load/proc = 1200 1200
|
|
initial/final imbalance factor = 1.2 1.2
|
|
x cuts: 0 0.25 0.5 0.75 1
|
|
y cuts: 0 1
|
|
z cuts: 0 1
|
|
|
|
variable weight atom (type==1)*1.0+(type==2)*v_factor
|
|
balance 1.0 shift x 5 1.1 weight var weight # out weighted_var.txt
|
|
Balancing ...
|
|
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
|
|
rebalancing time: 0.000 seconds
|
|
iteration count = 2
|
|
weight variable: weight
|
|
initial/final maximal 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
|
|
|
|
balance 1.0 x uniform
|
|
Balancing ...
|
|
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
|
|
rebalancing time: 0.000 seconds
|
|
iteration count = 0
|
|
initial/final maximal load/proc = 1200 1200
|
|
initial/final imbalance factor = 1.2 1.2
|
|
x cuts: 0 0.25 0.5 0.75 1
|
|
y cuts: 0 1
|
|
z cuts: 0 1
|
|
|
|
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_group.txt
|
|
balance 1.0 shift x 5 1.1 weight group 2 fast 1.0 slow 1.0
|
|
Balancing ...
|
|
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
|
|
rebalancing time: 0.000 seconds
|
|
iteration count = 2
|
|
group weights: fast=1 slow=1
|
|
initial/final maximal 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 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
|
|
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
|
|
Per MPI rank memory allocation (min/avg/max) = 3.427 | 3.713 | 4.19 Mbytes
|
|
Step Temp E_pair E_mol TotEng Press
|
|
0 1 -6.9453205 0 -5.4456955 -5.6812358
|
|
50 0.48653399 -6.1788509 0 -5.4492324 -1.6017778
|
|
100 0.53411175 -6.249885 0 -5.4489177 -1.9317606
|
|
150 0.53646658 -6.2527206 0 -5.4482219 -1.9689568
|
|
200 0.54551611 -6.2656326 0 -5.4475631 -2.0042104
|
|
250 0.54677719 -6.2671162 0 -5.4471555 -2.0015995
|
|
Loop time of 0.927365 on 4 procs for 250 steps with 4000 atoms
|
|
|
|
Performance: 116459.057 tau/day, 269.581 timesteps/s, 1.078 Matom-step/s
|
|
98.4% CPU use with 4 MPI tasks x 1 OpenMP threads
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 0.24625 | 0.41858 | 0.73449 | 30.7 | 45.14
|
|
Neigh | 0.10809 | 0.14016 | 0.16724 | 6.7 | 15.11
|
|
Comm | 0.025406 | 0.36335 | 0.55279 | 34.1 | 39.18
|
|
Output | 0.00017675 | 0.00019894 | 0.00022697 | 0.0 | 0.02
|
|
Modify | 0.0016956 | 0.0023554 | 0.0031138 | 1.1 | 0.25
|
|
Other | | 0.002723 | | | 0.29
|
|
|
|
Nlocal: 1000 ave 1263 max 712 min
|
|
Histogram: 1 0 0 0 1 0 1 0 0 1
|
|
Nghost: 8711.5 ave 9045 max 8325 min
|
|
Histogram: 1 0 0 0 0 1 1 0 0 1
|
|
Neighs: 149325 ave 275165 max 77227 min
|
|
Histogram: 2 0 0 0 1 0 0 0 0 1
|
|
|
|
Total # of neighbors = 597299
|
|
Ave neighs/atom = 149.32475
|
|
Neighbor list builds = 23
|
|
Dangerous builds = 0
|
|
Total wall time: 0:00:00
|