Hello all,
I am working on a HPC with large CPU nodes, on each node I have two sockets, each with 96 physical processors for a total of 192 physical processors on each node.
I am struggling with finding the best parallelization setting for my projects, especially for the gamma k-point calculations with 100+ atoms. As there are many variables to change, I am unsure of what is the usual recommended recipes. Of course, I know that it depends on the system, but I want to ask, what are some overall recommended tips to follow when trying to find the optimum settings?
Below I have added my current slurm script, from my initial tastings I found that these settings run well with "NCORE = 24; KPAR = 1". However, I am unsure if I am utilizing all the processors in my nodes efficiently.
Also, whichever setting I find best for VASP should be fine for VASPsol right?