| 10:23:56 AM PST - Fri, Feb 17th 2012 |
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pdsyevr never used by default
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Marcin,
pdsyevr is never used by default.
You have to explicitly set a flag in the input file to have NWChem use pdsyevr (instead of the default pdsyevd).
What I just said deals with the runtime behavior.
As far as installation is concerned, NWChem is not automatically linking pdsyevr.
The tools configure does check for the existence of pdsyevr (as you have noticed yourself). If pdsyer is available in the supplied
Scalapack library, the tools build the GA interface to it (ga_pdsyevr).
Then, another bit of automation is needed to get nwchem to insert a call ga_pdsyevr (this is not there yet).
Anyhow, even when the call to ga_pdsyevr is inserted in NWChem, pdsyevd remains the default.
I hope I made clear enough that the support for pdsyevr in NWChem 6.1 is completely experimental, unsupported and not advertised (yet).
Edo
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