2007-06-23 07:46:37 +08:00
|
|
|
# 2d NEMD simulation
|
|
|
|
|
|
|
|
|
|
units lj
|
|
|
|
|
atom_style atomic
|
|
|
|
|
dimension 2d
|
|
|
|
|
|
|
|
|
|
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
|
|
|
|
|
|
|
|
|
|
pair_style lj/cut 2.5
|
|
|
|
|
pair_coeff * * 1.0 1.0 1.0
|
|
|
|
|
|
|
|
|
|
neighbor 0.3 bin
|
|
|
|
|
neigh_modify delay 0 every 1
|
|
|
|
|
|
2010-04-03 01:26:17 +08:00
|
|
|
fix 1 all nvt/sllod temp 1.0 1.0 1.0 tchain 1
|
2007-06-23 07:46:37 +08:00
|
|
|
fix 2 all deform 1 xy erate 0.01 remap v
|
|
|
|
|
|
2009-01-10 06:18:56 +08:00
|
|
|
dump 1 all custom 500 dump.nemd id type x y z
|
2007-06-23 07:46:37 +08:00
|
|
|
|
|
|
|
|
thermo 1000
|
|
|
|
|
|
|
|
|
|
run 50000
|
