1# 2d NEMD simulation - client script
2
3variable        mode index file
4
5if "${mode} == file" then &
6  "message client md file tmp.couple" &
7elif "${mode} == zmq" &
8  "message client md zmq localhost:5555" &
9elif "${mode} == mpione" &
10  "message client md mpi/one" &
11elif "${mode} == mpitwo" &
12  "message client md mpi/two tmp.couple"
13
14units		lj
15atom_style	atomic
16dimension	2
17atom_modify     sort 0 0.0 map yes
18
19lattice		sq2 0.8442
20region		box prism 0 10 0 8 -0.5 0.5 0 0 0
21create_box	2 box
22create_atoms	1 box
23mass		* 1.0
24
25velocity	all create 1.44 87287 loop geom
26
27region		slice block 4 6 INF INF INF INF
28set		region slice type 2
29
30neighbor	0.3 bin
31neigh_modify	delay 0 every 1 check yes
32
33fix		1 all nvt/sllod temp 1.0 1.0 1.0 tchain 1
34fix		2 all deform 1 xy erate 0.01 remap v
35
36fix             3 all client/md
37fix_modify      3 energy yes
38
39thermo_style    custom step temp epair etotal press xy
40
41thermo		1000
42run		50000
43
44message         quit
45