| 5:28:41 AM PST - Mon, Nov 18th 2013 |
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Many thanks! I forgot to check updates on this message thread until now.
I followed your suggestions and the problem went away. Performance is good:
Platform: Cray XC30 Sisu
Application: NWChem 6.3
Data: C240 buckyball (nwchem-sw.org)
MPI tasks: 512
Physical CPU cores: 512
Hyperthreading: disabled
Metric: Time per step
Result: 73.1 s
With version 6.1.1 it took 74.8 s to run the same benchmark, so version 6.3 is equally fast. (Few percent differences are not significant.)
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