Dear Friends,
I am writing to ask you a question regarding "pair_coeff " as well as a
fast
rechecking of my input file.
Actually, I have defined 2 types of atom.The atoms of type 2 are supposed
to be fixed in the simulation and play role of a fixed solid (but interact
with liquid atoms around them). But, it seems that atoms type 2 are not
being sensed by atoms type 1 based o the potential energy results of
simulation. in fact, no change observe in the potential energy results when
I omit atoms type 2 in comparison when they exist . So, where is the
problem!?!
these are my input file commands:
dimension 2
units metal
atom_style atomic
boundary p p p
lattice sq2 3.52
region box block -10.6 10.6 -14 14 -0.25 0.25
create_box 2 box
create_atoms 1 box
mass 1 58.710
mass 2 58.710
pair_style eam
pair_coeff * * Ni_u3.eam
region 2 block -8 8 -1.52 1.52 INF INF
group center region 2
group liquid subtract all center
set group center type 2
set group liquid type 1
velocity all create 300.0 300
neighbor 2.5 bin
neigh_modify every 20 delay 0 check no
dump id all atom 100 dump.dat
thermo 100
fix 2 liquid npt 2000.0 2000.0 0.01 xy 1.01325 1.01325 1.01325 1.01325
NULL NULL 0.1
run 5000
So, I was wondering if you could help me on this matter.
Looking forward to hearing from you
Warmly,
Bahman