59 lines
2.3 KiB
Groff
59 lines
2.3 KiB
Groff
LAMMPS (2 Jun 2022)
|
|
# 3d Lennard-Jones melt - MDI engine script
|
|
|
|
units lj
|
|
atom_style atomic
|
|
|
|
lattice fcc 1.0
|
|
Lattice spacing in x,y,z = 1.5874011 1.5874011 1.5874011
|
|
region box block 0 1 0 1 0 1
|
|
create_box 1 box
|
|
Created orthogonal box = (0 0 0) to (1.5874011 1.5874011 1.5874011)
|
|
1 by 2 by 2 MPI processor grid
|
|
mass 1 1.0
|
|
|
|
pair_style lj/cut 2.5
|
|
pair_coeff 1 1 1.0 1.0 2.5
|
|
|
|
neighbor 0.3 bin
|
|
neigh_modify delay 0 every 1 check yes
|
|
|
|
mdi engine
|
|
delete_atoms group all
|
|
Deleted 0 atoms, new total = 0
|
|
1 by 2 by 2 MPI processor grid
|
|
WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
|
|
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
|
|
Neighbor list info ...
|
|
update every 1 steps, delay 0 steps, check yes
|
|
max neighbors/atom: 2000, page size: 100000
|
|
master list distance cutoff = 2.8
|
|
ghost atom cutoff = 2.8
|
|
binsize = 1.4, bins = 7 7 7
|
|
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
|
|
bin: standard
|
|
Per MPI rank memory allocation (min/avg/max) = 3.103 | 3.103 | 3.103 Mbytes
|
|
Step Temp E_pair E_mol TotEng Press
|
|
0 0 -5.200819 0 -5.200819 -4.5647906
|
|
delete_atoms group all
|
|
Deleted 500 atoms, new total = 0
|
|
1 by 2 by 2 MPI processor grid
|
|
WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
|
|
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
|
|
Per MPI rank memory allocation (min/avg/max) = 3.103 | 3.103 | 3.103 Mbytes
|
|
Step Temp E_pair E_mol TotEng Press
|
|
0 0 -6.0419499 0 -6.0419499 -4.2737827
|
|
delete_atoms group all
|
|
Deleted 500 atoms, new total = 0
|
|
1 by 2 by 2 MPI processor grid
|
|
WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
|
|
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
|
|
Per MPI rank memory allocation (min/avg/max) = 3.103 | 3.103 | 3.103 Mbytes
|
|
Step Temp E_pair E_mol TotEng Press
|
|
0 0 -6.4477578 0 -6.4477578 -1.5268553
|
|
Total wall time: 0:00:00
|