lammps/examples/wall/log.9Jan20.wall.maxwell.g++.4

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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 = 0.000599861 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
# Maxwellian reflection
# upper wall velocity = 0.1, lower wall fixed,
# accommodation coefficient = 0.2 for both walls
fix ywalls all wall/reflect/stochastic maxwell 29839 ylo EDGE 300 0 0 0 0.2 yhi EDGE 300 0 0 0.1 0.2
# 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 306.84606 -0.81991676 0 38.803387 42.677043
2000 315.55292 -1.9938298 0 38.753798 43.826963
3000 315.05535 -1.9899076 0 38.693469 43.699674
4000 313.78121 -1.8410878 0 38.677757 44.457758
5000 317.0712 -2.1014946 0 38.84219 43.200259
6000 316.56544 -2.0144551 0 38.863921 44.622296
7000 318.00823 -2.0601205 0 39.004564 45.31096
8000 316.36755 -1.8389853 0 39.013836 45.50011
9000 318.31 -2.1029696 0 39.000683 44.238038
10000 317.06931 -2.0706174 0 38.872823 44.009842
Loop time of 0.372642 on 4 procs for 10000 steps with 1000 atoms
Performance: 2318.579 ns/day, 0.010 hours/ns, 26835.401 timesteps/s
94.8% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.060702 | 0.074426 | 0.103 | 6.3 | 19.97
Neigh | 0.006001 | 0.0081906 | 0.010001 | 1.6 | 2.20
Comm | 0.13 | 0.18175 | 0.21098 | 7.2 | 48.77
Output | 0 | 6.2346e-05 | 0.00024939 | 0.0 | 0.02
Modify | 0.039276 | 0.066821 | 0.090003 | 7.1 | 17.93
Other | | 0.04139 | | | 11.11
Nlocal: 250 ave 278 max 221 min
Histogram: 1 1 0 0 0 0 0 0 0 2
Nghost: 286.25 ave 308 max 263 min
Histogram: 1 1 0 0 0 0 0 0 1 1
Neighs: 573.5 ave 724 max 413 min
Histogram: 1 1 0 0 0 0 0 0 1 1
Total # of neighbors = 2294
Ave neighs/atom = 2.294
Neighbor list builds = 99
Dangerous builds = 0
Total wall time: 0:00:00