Solved: Nwchem 6.3 running 2-5 times slower than 6.1.1


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Gets Around
Edo,
there's another thing puzzling me:
Quote:
You were right by saying that SOCKETS got recognized. I forgot that was the backup in the ARMCI autoconf structure.


Looking through src/tools/build/config.log for both building with export ARMCI_NETWORK=SOCKETS and without, I see the message about defaulting to SOCKETS. Yet the performance with and without explicitly setting ARMCI_NETWORK to SOCKETS is very different. Either different stages of the compilation default to different, well, defaults, or something fishy is going on.

Based on what you said in your first post,
Quote:

The default ARMCI_NETWORK is now MPI-TS.

I guess the defaults are currently being inconsistent, which is something that should be fixed somewhere down the line.