[lammps-users] ? re how to do something within lammps script

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1

Hi all-

I want to do some dynamics and then minimize the structure of my system and then do some more dynamics and then minimize and … I am sure there is a way to do this with the variable parameter in LAMMPS and the loop command or something. But I have not tried it before and I was wondering if anyone has done that or knows how to do it in theory and could share the necessary commands that I could use and modify in LAMMPS.

Cheers-
Chris

2

Hi Chris,

The way to do this is by using loops within a lammps script. Specific info
on how to do this can be found at:

http://lammps.sandia.gov/doc/variable.html
http://lammps.sandia.gov/doc/jump.html

The basic structure of the algorithm you describe would be:

variable a loop 10 # for 10 iterations of this loop
label loop
run 10000
Minimize 1.e-10 1.e-10 10000 100000
next a
jump in.file loop

Jon Z.