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

[Andrew Logsdail]

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 look forward to your feedback.

Andy


—

Dr. Andrew Logsdail

School of Chemistry,
Cardiff University,
Main Building,
Park Pl,
Cardiff CF10 3AT

T: +44 2922 510 162
E: LogsdailA at cardiff.ac.uk<mailto:LogsdailA at cardiff.ac.uk>
W: http://logsdail.github.io
@: http://www.twitter.com/a_logsdail

Yr Ysgol Cemeg,
Prifysgol Caerdydd,
Y Prif Adeilad,
Plas-y-Parc,
Caerdydd,
CF10 3AT

F: +44 2922 510 162
E: LogsdailA at cardiff.ac.uk<mailto:LogsdailA at cardiff.ac.uk>
W: http://logsdail.github.io
@: http://www.twitter.com/a_logsdail

The University welcomes correspondence in Welsh or English.
Mae'r Brifysgol yn croesawu gohebiaeth yn Gymraeg neu'n Saesneg.



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