[ase-users] LAMMPSrun calculator

[Marcin Dulak]

Hi,

On 03/23/2015 08:38 AM, Osvalds Verners wrote:
>
> Dear ASE users,
>
> I would like to ask where I could find details/examples about the 
> format of files and parameters keyword settings for the LAMMPSrun 
> calculator, described at:
>
> https://wiki.fysik.dtu.dk/ase/ase/calculators/lammpsrun.html?highlight=lammpsrun#ase.calculators.LAMMPSrun
>
> Thank you,
>
note that https://wiki.fysik.dtu.dk/ase/ase/calculators/lammps.html says:
"if you want access to more of LAMMPS internal variables or to perform a 
more complicated simulation then use LAMMPSlib".
In any case I think you will need to look at the source:
https://svn.fysik.dtu.dk/projects/ase-extra/trunk/ase/calculators/lammpslib.py
or
https://trac.fysik.dtu.dk/projects/ase/browser/trunk/ase/calculators/lammpsrun.py
https://trac.fysik.dtu.dk/projects/ase/browser/trunk/ase/io/lammpsrun.py
Consider also writing to: http://lammps.sandia.gov - they may be 
familiar with usage of LAMMPS within ASE.

Best regards,

Marcin
>
> Osvalds
>
>
>
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