From owner-nwchem-users@emsl.pnl.gov Mon Oct 8 09:16:27 2007 Received: from odyssey.emsl.pnl.gov (localhost [127.0.0.1]) by odyssey.emsl.pnl.gov (8.14.1/8.14.1) with ESMTP id l98GGQDl017081 for ; Mon, 8 Oct 2007 09:16:27 -0700 (PDT) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.14.1/8.14.1/Submit) id l98GGQ28017080 for nwchem-users-outgoing-0915; Mon, 8 Oct 2007 09:16:26 -0700 (PDT) X-Authentication-Warning: odyssey.emsl.pnl.gov: majordom set sender to owner-nwchem-users@emsl.pnl.gov using -f X-IronPort-AV: E=Sophos;i="4.21,243,1188802800"; d="scan'208";a="34164769" Message-ID: <470A57D7.7050809@pnl.gov> Date: Mon, 08 Oct 2007 09:16:23 -0700 From: Dunyou Wang User-Agent: Thunderbird 2.0.0.6 (X11/20070728) MIME-Version: 1.0 To: Jeff Hammond CC: Ken Taylor , NWChem Users Subject: Re: [NWCHEM] geom_binvr: dsyev failed? References: <96f4bb620710052010q38778b9h395d5906ee96c730@mail.gmail.com> <96f4bb620710061537u7a56cfdegec435dfe087bbef@mail.gmail.com> In-Reply-To: <96f4bb620710061537u7a56cfdegec435dfe087bbef@mail.gmail.com> Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit X-OriginalArrivalTime: 08 Oct 2007 16:16:23.0510 (UTC) FILETIME=[91D83760:01C809C6] Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk If you are using a newer version of GA (added single complex function) other than the one coming with 5.0, you'll see this cgemm problem. We'll fix this in the new release version. --Dunyou Jeff Hammond wrote: > I've seen that same error lately as well. Just set BLASOPT='-llinalg' > to fix the problem with cgemm. > > Jeff > > On 10/6/07, Ken Taylor wrote: > >> Gerardo and Jeff, >> >> That problem appears to be solved. The runtime (module) environment had >> conflicts with BLASOPT. (Our module environment needs to be cleaned >> up.) >> >> Also, I did try rebuilding with the internal BLAS but it was missing >> cgemm. >> >> Thank you both. >> >> >> Ken Taylor >> >> -----Original Message----- >> From: Ken Taylor >> Sent: Saturday, October 06, 2007 9:55 AM >> To: 'Gerardo Cisneros'; Jeff Hammond >> Cc: NWChem Users >> Subject: RE: [NWCHEM] geom_binvr: dsyev failed? >> >> Gerardo and Jeff, >> >> Thank you for your help. >> >> As Gerardo suspected, it probably is an incompatible BLAS library issue. >> I need to review the make process and try the tests Jeff suggested. >> >> >> >> >> Ken Taylor >> >> -----Original Message----- >> From: Gerardo Cisneros [mailto:gerardo@sgi.com] >> Sent: Saturday, October 06, 2007 7:56 AM >> To: Jeff Hammond >> Cc: NWChem Users; Ken Taylor >> Subject: Re: [NWCHEM] geom_binvr: dsyev failed? >> >> Jeff, >> >> >>> That happens to me whenever I use a bad BLAS library, i.e. when I run >>> on AMD64 and use 64-bit double/32-bit integer MKL, or conversely when >>> I stupidly compile a 64/64 Goto on EM64T. >>> [...] >>> >> Thanks. Purportedly it was built with the ILP64 >> version of MKL, but it will have to be checked. >> >> >>> [...] >>> I should add that I can run this job well past the geometry part >>> without an error, so there is nothing wrong with the input deck or >>> initial geometry. >>> >> Thanks again. >> >> Saludos, >> >> Gerardo >> -- >> Dr. Gerardo Cisneros |SGI (Silicon Graphics, S.A. de C.V.) >> Scientist |Av. Vasco de Quiroga 3000, Col. Santa Fe >> gerardo@sgi.com |01210 Mexico, D.F., MEXICO >> (+52-55)5563-7958 |http://www.sgi.com/ >> >> >> > > >