From NWChem
Viewed 704 times, With a total of 3 Posts
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| 8:22:00 PM - Thu, Mar 31st 2011 |
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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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Niri Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Gets Around
Threads 4
Posts 50
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| 4:39:05 AM - Fri, Apr 1st 2011 |
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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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| 6:35:57 PM - Mon, Apr 4th 2011 |
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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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| 10:10:56 PM - Thu, Apr 7th 2011 |
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Same thing with gfortran and corresponding GotoBLAS2
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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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