about melting temperature

Dear all,

I have a question.

Melting point of a bulk is simulated by periodic boundary condition ( p p p) as a confirmation for investigating the validity of the simulation. The material is Ni-Ti alloy and the eam/alloy is used. the experimental melting temperature of the material is about 1600 K but the simulation has not led to a valid result. A part of the input file comes below:

initial velocities

velocity all create 300.0 5812775 units box
fix 1 all nvt temp 300 300 0.01 drag 0.2

dump

dump 1 all atom 3000 dump.indent
thermo 1000

equilibrium

run 60000
unfix 1
undump 1
dump 2 all xyz 1000 dump.xyz
#heating
variable a loop 35
label loop
variable T equal 300+($a-1)*50
thermo 100
thermo_style custom step temp pe ke etotal press vol
fix 2 all nvt temp $T $T 0.01 drag 0.2
run 20000
variable e equal etotal
variable e2 equal etotal^2
variable p equal pe
variable v equal vol
fix 3 all ave/time 100 10 1000 v_p v_e v_e2 v_v file energy.$T
run 15000
unfix 2
unfix 3
next a
jump in.melting loop

Dear all,
I have a question.
Melting point of a bulk is simulated by periodic boundary condition ( p p p)
as a confirmation for investigating the validity of the simulation. The
material is Ni-Ti alloy and the eam/alloy is used. the experimental melting
temperature of the material is about 1600 K but the simulation has not led
to a valid result. A part of the input file comes below:

that is because your method of determining the melting point is invalid.
please search through the mailing list archives. this topic has been
discussed repeatedly and you may find some useful insight.

axel.