[lammps-users] Question of input file

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1

Dear all users,

I made in.meam following manual and advices from mailinglist.
But I am not guarantee my in.meam is correct or not.
Please check my in.meam
I want to simulate W cluster heating gradually and annealing quickly with fixed the base part of whole structure.
Thank you in advance

Regards,
Heesung Choi

input data for Tungsten tip structure

units metal
boundary p p p
atom_style atomic
read_data data.meam
group 1 tip <> 1 176
group 2 base <> 177 237
pair_style meam
pair_coeff * * library.meam W
neighbor 0.3 bin
neigh_modify delay 10
fix 1 tip nve
fix 2 base nve
fix 1 tip temp/rescale 500 0 1073.15 0.05 1.0
fix 2 base temp/rescale 500 0 1073.15 0.05 1.0
fix 1 tip temp/rescale 500 1073.15 300 0.05 1.0
fix 2 base temp/rescale 500 1073.15 300 0.05 1.0
fix 2 setforce 0 0.0 0.0
velocity base zero linear
velocity base zero angular
thermo 10

dump 1 all atom 1000 dump.meam
timestep 0.01
run 500
timestep 0.1
run 500

2

Dear all users,

I made in.meam following manual and advices from mailinglist.
But I am not guarantee my in.meam is correct or not.
Please check my in.meam

have you tried running it?

it violates several very elementary rules of lammps input
scripts. please read the documentation and try to understand
your mistakes.

secondly, please apply the basic rule for learning a new tool:
build your input step by step and verify at each step that the
system is doing what you want it to do. if you lump all together
with lots of guesswork, it is next to impossible to work and you
will have a very hard time to find out _where_ you made a mistake.

I want to simulate W cluster heating gradually and annealing quickly
with fixed the base part of whole structure.

don't you think that running for 500 MD steps is a bit short?
have you considered what would be a reasonable heating rate?

cheers,
   axel.