[ase-users] Problems with LAMMPSlib interface for >8 CPUs

[Ask Hjorth Larsen]

Dear Andrew,

Am Fr., 10. Mai 2019 um 09:51 Uhr schrieb Andrew Logsdail via
ase-users <ase-users at listserv.fysik.dtu.dk>:
>
> Dear ASE-users,
>
> I have been having problems with the LAMMPSlib interface and wonder if anyone has experience/knowledge of this interface and its implementation? (Or can scrutinise my use and spot some obvious mistake I’m making!)
>
> My problem is that, with the EAM example input provided for NiH, I cannot get the LAMMPSlib calculation to run on >8 CPUs without receiving a “Lost Atoms” error from LAMMPS (it works fine for =< 8 CPUs). I can get the calculation to run successfully for >8 CPUs with LAMMPSrun, i.e. writing input files and performing a system call. I can also take the input files generated from this LAMMPSrun approach and use a basic Python test harness to run the LAMMPS executable, again on >8 CPUs. So the problem seems to be isolated to LAMMPSlib in ASE, rather than the LAMMPS python library itself.
>
> Any input would be welcomed, and/or if anyone can attempt a testrun with LAMMPSlib on my behalf that would also be welcomed! It has been challenging to work this out (and also get compatible LAMMPSlib/LAMMPSrun commands setup) and I’ve updated the ASE documentation to help with this in the future.
>
> Files from my testing are attached, with EAM potential file downloadable from here: https://www.dropbox.com/s/9hqs00cwkjs8yy8/NiAlH_jea.eam.alloy?dl=0 (too big for mailing list; it’d be good to have this on the examples page for LAMMPS maybe?).

I use the lammps package provided by Debian, but it does not come with
lammpslib so I have never tested it.  How exactly does the
installation work?

Best regards
Ask

>
> I look forward to your feedback.
>
> Andy
>
>
> —
>
> Dr. Andrew Logsdail
>
> School of Chemistry,
> Cardiff University,
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>
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