forked from lijiext/lammps
45 lines
1.4 KiB
Groff
45 lines
1.4 KiB
Groff
LAMMPS (22 Aug 2018)
|
|
# 3d Lennard-Jones melt - server script
|
|
|
|
variable mode index file
|
|
|
|
if "${mode} == file" then "message server md file tmp.couple" elif "${mode} == zmq" "message server md zmq *:5555" elif "${mode} == mpione" "message server md mpi/one" elif "${mode} == mpitwo" "message server md mpi/two tmp.couple"
|
|
message server md mpi/one
|
|
|
|
units lj
|
|
atom_style atomic
|
|
atom_modify map yes
|
|
|
|
lattice fcc 0.8442
|
|
Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
|
|
region box block 0 1 0 1 0 1
|
|
create_box 1 box
|
|
Created orthogonal box = (0 0 0) to (1.6796 1.6796 1.6796)
|
|
1 by 2 by 2 MPI processor grid
|
|
mass * 1.0 # masses not used by server
|
|
|
|
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
|
|
|
|
server md
|
|
1 by 2 by 2 MPI processor grid
|
|
WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
|
|
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 = 6 6 6
|
|
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
|
|
Server MD calls = 51
|
|
Server MD reneighborings 5
|
|
Total wall time: 0:00:00
|