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log.lj-demo3
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LAMMPS (20 Nov 2019)
# 3d Lennard-Jones melt
suffix demo3
suffix on
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 lj
atom_style atomic
lattice fcc 0.8442
Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
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 (33.5919 33.5919 33.5919)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 32000 atoms
create_atoms CPU = 0.00308013 secs
mass 1 1.0
velocity all create 1.44 87287 loop geom
pair_style lj/cut 4.0
pair_coeff 1 1 1.0 1.0 4.0
neighbor 0.3 bin
neigh_modify delay 4 every 2 check yes
fix 1 all nve
thermo 100
run 1000
Neighbor list info ...
update every 2 steps, delay 4 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 4.3
ghost atom cutoff = 4.3
binsize = 2.15, bins = 16 16 16
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut/demo3, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d/newton
bin: standard
Per MPI rank memory allocation (min/avg/max) = 34 | 34 | 34 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1.44 -7.1092599 0 -4.9493274 -5.585865
100 0.75859501 -6.0868779 0 -4.9490209 -0.33482692
200 0.76077548 -6.0903774 0 -4.9492498 -0.33415125
300 0.74683131 -6.0695641 0 -4.9493521 -0.21938155
400 0.74035161 -6.0600062 0 -4.9495135 -0.15838733
500 0.7336136 -6.0500275 0 -4.9496415 -0.089874973
600 0.72748924 -6.0409615 0 -4.9497617 -0.035940041
700 0.71879918 -6.0280325 0 -4.9498674 0.036890738
800 0.71426714 -6.0213191 0 -4.9499519 0.081647313
900 0.71180422 -6.0177421 0 -4.9500691 0.098621874
1000 0.70753648 -6.011384 0 -4.9501125 0.14662693
Loop time of 98.479 on 1 procs for 1000 steps with 32000 atoms
Performance: 4386.724 tau/day, 10.154 timesteps/s
99.7% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 79.465 | 79.465 | 79.465 | 0.0 | 80.69
Neigh | 17.978 | 17.978 | 17.978 | 0.0 | 18.26
Comm | 0.44428 | 0.44428 | 0.44428 | 0.0 | 0.45
Output | 0.0013814 | 0.0013814 | 0.0013814 | 0.0 | 0.00
Modify | 0.42884 | 0.42884 | 0.42884 | 0.0 | 0.44
Other | | 0.161 | | | 0.16
Nlocal: 32000 ave 32000 max 32000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 31559 ave 31559 max 31559 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 4.49848e+06 ave 4.49848e+06 max 4.49848e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 4498477
Ave neighs/atom = 140.577
Neighbor list builds = 124
Dangerous builds = 0
Total wall time: 0:01:38