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Re^8: Parallel geometry optimization with XMC-QDPT2


Dear Professor Granovsky,

>There is nothing wrong with your calculations.
>Displacements are distributed between all xp groups, but only grand
>master process (this process always belongs to the first xp group)
>is allowed to write to the output file. Hence output file contains
>a log of work performed by the first xp group only.

Thank you!

>By the way, do you know that MCQDPT and XMCQDPT code is capable
>to run using multithreading? For optimal performance, each xp group
>must be run in smppar mode. Do you use these features?

I was not aware of that. How to use these features, then?

Best regards,
Dawid Grabarek

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