Hi all,
I am trying to cut a nanowire from a Bi2Te3 bulk (960.000 atoms). I used this input_kt:
INITIALIZATION
units metal
dimension 3
atom_style charge
boundary p p p
ATOM DEFINITION
read_data Bi2Te3_8x80x100
kspace_style ewald 1e-4
#kspace_style ewald/n 1e-4 #pppm 1e-4 #ewald 1e-6
pair_style hybrid/overlay morse 30.0 coul/long 11.0 # 30 11
pair_coeff 1 3 morse 0.97450084 1.2846 3.08858 4.0
pair_coeff 2 3 morse 0.58162366 1.2566 3.25062 4.0
pair_coeff 1 1 morse 0.075832 1.6752 3.64207 5.0
pair_coeff 3 3 morse 0.085009536 2.2124 4.20311 5.5
pair_coeff 2 2 morse 0.066001579 2.8757 4.31169 5.0
pair_coeff 1 2 morse 0.80737118 0.73124 4.49714 5.5
pair_coeff * * coul/long
DEFINE REGIONS
region nanowire prism 0.0 35.088 -1.267 30.39 -2.6137 1218.3117 -8.772 0 0
DEFINE GROUPS
group nw region nanowire
group vide subtract all nw
delete_atoms group vide
FIX
fix 1 all nvt temp 300 300 0.1
relaxation
min_style cg
minimize 1.0e-6 1.0e-6 10000 10000
RUN
dump 1 all atom 10000 vmd.dat
dump 2 all xyz 1000 xyz.dat
restart 10000 deg90.*.restart
timestep 0.001
thermo 1000
thermo_style custom step temp pe ke press epair etotal
run 1000000
The problem is that when I launch the calcul for a long time, with run of 1000 000 ( 1000h on 12 ppn) the vmd is broken and it can’t be used, I also tried with
fix 1 all npt temp 300 300 0.1 iso 0.0 0.0 1000.0
and I had the same problem.
What should I modify?
Isabela Branescu
Laboratoire d’Energétique et de Mécanique Théorique et Appliquée
Nancy, France