1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
|
# 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"
units lj
atom_style atomic
atom_modify map yes
lattice fcc 0.8442
region box block 0 1 0 1 0 1
create_box 1 box
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
|
