forked from lijiext/lammps
95 lines
3.2 KiB
Groff
95 lines
3.2 KiB
Groff
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 1 by 1 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
|
|
|
|
# CCL reflection model
|
|
# upper wall velocity = 0.1, lower wall fixed,
|
|
# accommodation coefficients = 0.1, 0.2 and 0.3 along directions x,y,z
|
|
|
|
fix ywalls all wall/reflect/stochastic ccl 345533 ylo EDGE 300 0 0 0 0.1 0.2 0.3 yhi EDGE 300 0.1 0 0 0.1 0.2 0.3
|
|
|
|
# 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) = 3.137 | 3.137 | 3.137 Mbytes
|
|
Step Temp E_pair E_mol TotEng Press
|
|
0 300 0 0 38.739265 41.378094
|
|
1000 306.83507 -0.80022033 0 38.821664 43.50764
|
|
2000 315.15424 -1.9016844 0 38.794461 43.585384
|
|
3000 312.36801 -1.8819804 0 38.454377 44.018894
|
|
4000 311.67545 -1.9198476 0 38.327078 43.113898
|
|
5000 310.81453 -1.9015886 0 38.234167 42.677902
|
|
6000 312.35612 -1.9639553 0 38.370867 44.057738
|
|
7000 312.24146 -2.042721 0 38.277295 42.858047
|
|
8000 313.51516 -2.2080206 0 38.276469 42.739369
|
|
9000 313.82536 -2.1370876 0 38.387459 42.315362
|
|
10000 310.97164 -1.8717207 0 38.284323 44.847594
|
|
Loop time of 1.06468 on 1 procs for 10000 steps with 1000 atoms
|
|
|
|
Performance: 811.511 ns/day, 0.030 hours/ns, 9392.484 timesteps/s
|
|
74.9% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 0.12906 | 0.12906 | 0.12906 | 0.0 | 12.12
|
|
Neigh | 0.8392 | 0.8392 | 0.8392 | 0.0 | 78.82
|
|
Comm | 0.01259 | 0.01259 | 0.01259 | 0.0 | 1.18
|
|
Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01
|
|
Modify | 0.065229 | 0.065229 | 0.065229 | 0.0 | 6.13
|
|
Other | | 0.0185 | | | 1.74
|
|
|
|
Nlocal: 1000 ave 1000 max 1000 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 484 ave 484 max 484 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 2362 ave 2362 max 2362 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 2362
|
|
Ave neighs/atom = 2.362
|
|
Neighbor list builds = 97
|
|
Dangerous builds = 0
|
|
Total wall time: 0:00:01
|