lammps/examples/wall/log.9Jan20.wall.diffusive.g...

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LAMMPS (09 Jan 2020)
units metal
dimension 3
boundary p f p
atom_style atomic
neighbor 2.0 bin
# create geometry
lattice sc 10
Lattice spacing in x,y,z = 10 10 10
region box block 0 10 0 10 0 10
create_box 1 box
Created orthogonal box = (0 0 0) to (100 100 100)
1 by 2 by 2 MPI processor grid
create_atoms 1 box
Created 1000 atoms
create_atoms CPU = 0 secs
mass 1 39.95
# LJ potentials
pair_style lj/cut 8.5
pair_coeff * * 0.01 3.4 8.5
# initial velocities
velocity all create 300 482748
fix 1 all nve
# diffusive reflection
# upper wall velocity = 0.1, lower wall fixed
fix ywalls all wall/reflect/stochastic diffusive 2308 ylo EDGE 300 0 0 0 yhi EDGE 300 0.1 0 0
# run
thermo 1000
run 10000
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 10.5
ghost atom cutoff = 10.5
binsize = 5.25, bins = 20 20 20
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
Per MPI rank memory allocation (min/avg/max) = 3.085 | 3.09 | 3.096 Mbytes
Step Temp E_pair E_mol TotEng Press
0 300 0 0 38.739265 41.378094
1000 310.89471 -0.79880791 0 39.347301 43.751589
2000 320.50481 -2.0317993 0 39.35527 43.068073
3000 318.27899 -2.0007056 0 39.098941 44.164018
4000 317.36789 -1.7177074 0 39.264288 46.423062
5000 320.35583 -2.1568752 0 39.210956 43.576324
6000 320.84464 -2.0723583 0 39.358594 45.13774
7000 322.44996 -2.0841776 0 39.554071 45.974409
8000 318.71892 -1.8599126 0 39.296544 45.737848
9000 317.51275 -1.9303928 0 39.07031 45.138145
10000 318.85556 -2.0522739 0 39.121827 44.160918
Loop time of 0.367009 on 4 procs for 10000 steps with 1000 atoms
Performance: 2354.165 ns/day, 0.010 hours/ns, 27247.276 timesteps/s
97.4% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.054003 | 0.071752 | 0.097001 | 6.1 | 19.55
Neigh | 0.012 | 0.01275 | 0.014 | 0.7 | 3.47
Comm | 0.14101 | 0.17301 | 0.198 | 5.3 | 47.14
Output | 0.007 | 0.007 | 0.007 | 0.0 | 1.91
Modify | 0.045 | 0.060251 | 0.076001 | 5.3 | 16.42
Other | | 0.04225 | | | 11.51
Nlocal: 250 ave 278 max 220 min
Histogram: 1 0 1 0 0 0 0 0 1 1
Nghost: 270.25 ave 291 max 246 min
Histogram: 1 0 0 0 1 0 0 1 0 1
Neighs: 578.25 ave 719 max 389 min
Histogram: 1 0 0 1 0 0 0 0 0 2
Total # of neighbors = 2313
Ave neighs/atom = 2.313
Neighbor list builds = 96
Dangerous builds = 0
Total wall time: 0:00:00