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Compiling with GotoBLAS2

From NWChem

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I've seen a posting about using BLAS here, but there was no answer. I can build NWchem-6.0 with GotoBLAS and Intel compiler, using the build_nwchem script with added HAS_BLAS=yes and BLASOPT="/mypath/libgoto2-intel.a -lpthread". It does link OK. But then almost every QA test fails for bad DGEMM in the autosym procedure. Is it possible to fix this?

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With best regards,
Grigory Shamov

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Hi Grigory,

Can you send us your output file ?

Best,
-Niri

Niri Govind
NWChem Developer
niri.govind@pnl.gov

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Dear Niri,

Thank you, I've just sent my output and build_nwchem to your email!

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With best regards,
Grigory Shamov

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Same thing with gfortran and corresponding GotoBLAS2
The BLAS library seem to be OK in itself, for I was able to build GAMESS-US with it.

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With best regards,
Grigory Shamov


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