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Re^2: XMCQDPT2 and optimization through a numerical gradient

Roman Kroik
chemistnn@gmail.com

I understood how to run Firefly in parallel with all the CPU cores but I have got a question. I have run a calculation in parallel, Firefly has written "PARALLEL VERSION (UNIFIED) RUNNING USING    8 PROCESSES (NODES)", but during the calculation process the CPU load has jumped often - sometimes the CPU load is 100%, sometimes the CPU load is from 0 till less than 100%. I had read in the manuals about P2P and NT-MPICH-SMP and I became to use their in calculation.

Tell me, please, is it normally that the CPU load has jumped so often in XMCQDPT2 calculation? Or could I fix this problem?

[ This message was edited on Wed Dec 26 '12 at 12:53pm by the author ]

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