| 3:13:15 AM PST - Thu, Feb 13th 2014 |
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Dear all,
I'm trying to do MP2 geometry optimization with nwchem on the BlueGene/Q machine (Fermi) at CINECA. I'd like to report my experience with the code on this architecture, and thus hopefully obtain some guidance or suggestions on how to improve the performance - or understand what I'm doing wrong. In short, I find scaling is good only if 1 core/node is used, and crashes occur if more than one I/O node (1024 cores) is requested.
I've put everything here in this google doc:
googledoc
due to problems with "The specified URL cannot be found" that I wasn't able to resolve.
Any comments or suggestions most welcome!
Regards,
Conor
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