Dear Lammps_users
I want to equilibrate a nanowire at 300K by NVT ensemble.
But with my input, my system always collapses,
even if I change the equilibration temperature to 50K.
I am puzzled by this problem so much.
Are there some errors in my input?
Are there some additional options in NVT for the non-periodic system?
Any suggestions will be highly appreciated!
I append my input script at the end of this mail.
-------------Input file----------------
variable x index 30
variable y index 2.5
variable z index 2.5
variable v equal 0.1
variable c equal 2
variable d equal 28
units metal
atom_style atomic
neighbor 2.0 bin
neigh_modify every 1 delay 5 check yes
# Creat geometry
dimension 3
boundary s s s
lattice fcc 3.52
region box block 0 $x 0 $y 0 $z
create_box 1 box
create_atoms 1 box
# Creat group
region left block 0 $c 0 $y 0 $z
group fixed region left
region midd block $c $d 0 $y 0 $z
group belt region midd
region right block $d $x 0 $y 0 $z
group pull region right
group boundary union fixed pull
# EAM potentials
pair_style eam
pair_coeff 1 1 niu3
# Initial velocites
temperature wendu all full
velocity all create 300.0 887723 temp wendu
# Fixes
fix 1 belt nvt 300.0 300.0 0.1 drag 0.2
fix 2 boundary setforce 0.0 0.0 0.0
# Equilibrate (20 ps)
minimize 1.0e-4 100 1000
dump 1 all atom 50 eq_100_10.xyz
dump_modify 1 header xyz
thermo 50
thermo_modify temp wendu
timestep 0.001
run 20000
-----------------END-----------------
Best Regards
Zhenyu Yang
State Key Laboratory of Nonlinear Mechanics (LNM)
Institute of Mechanics, Chinese Academy of Sciences
No.15 Beisihuanxi Road
Beijing 100080, P. R. China
FAX: 010-62579511
[email protected]...
2006-07-17