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