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Firefly on many nodes using MPI

Ilia Solov'yov
ilia@illinois.edu


I have a question about Firefly parallelization. I am running
MCSCF calculations for a system of about 150 atoms.

I was wondering what is the reasonable number of computer cores I could
use to get the best performance.

I have access to large supercomputer cluster where I can use up to
1000nds of cores for the computations, but as far as I can judge if I
use more than 30 cores the program becomes very unstable (hangs
periodically without producing any output), and I do not get any speedup anyway.

Could you please advise how I can get the maximum performance through
parallelization.

Many thanks in advance.


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