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How to specify number of cores for parallel grid generation?
In the readme it is mentioned that
The Becke partitioning step is parallelized using Rayon. In other words, this step should be able to use all available cores on the computer or computing node. Since grids are currently generated atom by atom, it is also possible to parallelize "outside" by the caller.
Indeed when I run the code, the program has 1600% CPU usage on my 8 core machine, indicating that it is trying to use all the threads possible.
Such a behavior is not very desirable as first of all, parallelizing over 16 threads on an 8 core machine is not very efficient as in my experience. Furthermore, this very problematic when submitting jobs as you need to specify a number of cores and this leads to oversubscription.