Hi all,
I have an ML_AB file with a large number of structures, possibly 20000+. The ML_MODDE = select takes a long time to select the local configurations, and I would like to know whether we have a faster way to do this. Appreciate your valuable input. Thanks.
Best,
Chamara
Dear Chamara,
please excuse the delayed reply due to the Easter holidays in Austria.
When ML_MODE = select takes too long, the usual fix is to increase ML_MCONF_NEW to 10-16, as mentioned in the documentation of the ML_MODE tag. However, this will increase memory consumption.
Please provide your zipped input files and important output files (as stated in the posting guidelines) so I can reproduce the problem and advise more accurately on specific numbers. Your ML_AB file will, in all likelihood, be too large to upload here. Please make it available using your favorite file-sharing service.
How many cores are you using, and how much memory do you have available? What VASP version and toolchain are you using?
Cheers, Michael