Create input file in lammps and dump to cfg or data file

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1

hi,
So I am working on a project ad I have to use lammps for that since I’m new to this environment I have some basic questions:

  1. How to create input file in lammps.
  2. How to dump input file contents to cfg format ? I have the input file contents here:

general definition

dimension 3
boundary s s p

units metal
atom_style atomic
neighbor 1.5 bin
neigh_modify delay 3

simulation box geometry definitoin

lattice fcc
region box block -100 100 -100 100 -105.5 106.5 units box # -178.8 177.
2
create_box 1 box

nanowire geometry definiton

region nw cylinder z 0 0 60 -INF INF units box
region core cylinder z 0 0 50 -INF INF units box

mass * 196.97

#Nanowire creation

lattice fcc 3.63908700000000E+0000 orient x 1 0 0 orient y 0 1 0 orient
z 0 0 1
create_atoms 2 region nw

#Interatomic forces
pair_style eam/alloy
pair_coeff * * CuZr_mm.eam.fs Cu Zr

#group definition

group core region core
group shell subtract all core

timestep 0.005

atom coloring

compute ack all ackland/atom

relaxation

min_style cg
minimize 0.00001 0.00001 100 100

output

dump 37 all cfg 10 sigma5.*.cfg id type xs ys zs id type c_ack
dump 38 all custom 10 coord1.xyz id type xs ys zs
run 10
undump 38
undump 37

  1. How I ump input file to data basically how should I create data file for this input file?

thanks
Van

2

Hi Vanjul,

Replies below, thanks.

Ray

1) How to create input file in lammps.

What you have is exactly one. There are more in /examples directory.
Choose one that is most relavant to your problem/application.

2) How to dump input file contents to cfg format ?

"Dump" command has an optional argument "cfg" that allows you to do
that. Use AtomEye to view the cfgs.

3) How I ump input file to data basically how should I create data file for this input file?

Use "write_restart", then use restart2data.cpp located in /tools directory.