50 lines
2.1 KiB
Groff
50 lines
2.1 KiB
Groff
LAMMPS (2 Jun 2022)
|
|
# 3d Lennard-Jones melt - LAMMPS as MM engine for aimd_driver.py
|
|
|
|
variable x index 5
|
|
variable y index 5
|
|
variable z index 5
|
|
|
|
units lj
|
|
atom_style atomic
|
|
|
|
lattice fcc 0.8442
|
|
Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
|
|
region box block 0 $x 0 $y 0 $z
|
|
region box block 0 5 0 $y 0 $z
|
|
region box block 0 5 0 5 0 $z
|
|
region box block 0 5 0 5 0 5
|
|
create_box 1 box
|
|
Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
|
|
1 by 1 by 2 MPI processor grid
|
|
create_atoms 1 box
|
|
Created 500 atoms
|
|
using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
|
|
create_atoms CPU = 0.000 seconds
|
|
mass 1 1.0
|
|
|
|
velocity all create 1.44 87287 loop geom
|
|
|
|
neighbor 0.3 bin
|
|
neigh_modify delay 0 every 1 check yes
|
|
|
|
fix 1 all nve
|
|
|
|
mdi engine
|
|
WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127)
|
|
WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210)
|
|
Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes
|
|
Step Temp E_pair E_mol TotEng Press
|
|
0 1.44 0 0 2.15568 1.2132167
|
|
1 1.4377309 0 0 2.1522832 1.211305
|
|
2 1.430825 0 0 2.141945 1.2054866
|
|
3 1.4189655 0 0 2.1241913 1.1954949
|
|
4 1.4016029 0 0 2.0981995 1.1808667
|
|
5 1.3779738 0 0 2.0628267 1.1609589
|
|
6 1.3471497 0 0 2.016683 1.1349892
|
|
7 1.3081237 0 0 1.9582612 1.1021094
|
|
8 1.2599751 0 0 1.8861828 1.0615437
|
|
9 1.2021373 0 0 1.7995995 1.0128146
|
|
10 1.1347688 0 0 1.6987489 0.95605588
|
|
Total wall time: 0:00:00
|