Doubts in Getting Started

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1

Hi!

I’m getting started at LAMMPS and i’d like to calculate the energy of two atoms of argon at a certain distance just as an exercise.

The result of my calculation is the loosing of both atoms.

What can I do?

Below i send you my code.

Thanks a lot

Raph Callef

clear
units real
boundary p p p
lattice diamond 0.1
region box block 0.0 10.0 0.0 10.0 0.0 10.0

create_box 1 box
create_atoms 1 single 1.0 3.0 2.5
create_atoms 1 single 1.0 3.0 7.5

mass 1 39.948
velocity all create 0.0 14121983

neighbor 0.3 bin
neigh_modify delay 0.0

pair_style lj/cut 2.5
pair_coeff 1 1 1.0 1.0 2.5

fix 1 all nve

dump 1 all atom 10 dump.first

thermo 0
run 1000

2

Hi!

I'm getting started at LAMMPS and i'd like to calculate the energy of two
atoms of argon at a certain distance just as an exercise.

The result of my calculation is the loosing of both atoms.

What can I do?

choose your parameters more wisely.

your settings for neighbor listing and lennard-jones
interactions are typical for reduced units (units lj),
but you have chosen "units real". that will get you
into trouble. it is probably best to start with units lj
and then change _all_ parameters to be suitable
for units real.

cheers,
    axel.