From owner-nwchem-users@emsl.pnl.gov Mon Jun 4 09:33:16 2007 Received: from odyssey.emsl.pnl.gov (localhost [127.0.0.1]) by odyssey.emsl.pnl.gov (8.13.8/8.13.8) with ESMTP id l54GXFEH023106 for ; Mon, 4 Jun 2007 09:33:16 -0700 (PDT) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.13.8/8.13.8/Submit) id l54GXFVG023105 for nwchem-users-outgoing-0915; Mon, 4 Jun 2007 09:33:15 -0700 (PDT) X-Authentication-Warning: odyssey.emsl.pnl.gov: majordom set sender to owner-nwchem-users@emsl.pnl.gov using -f X-Possible-Spoof: True X-IronPort-AV: E=Sophos;i="4.16,381,1175497200"; d="scan'208";a="21799188" Message-ID: <46643EC8.4010807@pnl.gov> Date: Mon, 04 Jun 2007 09:33:12 -0700 From: Dunyou Wang User-Agent: Thunderbird 2.0.0.0 (X11/20070326) MIME-Version: 1.0 To: Gerardo Cisneros CC: =?ISO-8859-1?Q?Jose_Carlos_Mouri=F1o_Gallego?= , nwchem-users@emsl.pnl.gov Subject: Re: [NWCHEM] nwchem 5.0 execution problems References: In-Reply-To: Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit X-OriginalArrivalTime: 04 Jun 2007 16:33:12.0256 (UTC) FILETIME=[0B0E2400:01C7A6C6] Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk No. If you make a 64 to 32 bit conversion for nwchem as he did, then you have to use the 64 bit, i*4 libs. Thanks for the information, I have not seen those ilp64 libs here. Dunyou Gerardo Cisneros wrote: > Dunyou, > > >> On your PC cluster (RH/LINUX x86_64), I wonder what MKL libs you linked >> with. On a 64 bit platform, the em64t libs need to be linked with. >> [...] >> > > Not only that, there is a separate ILP64 version > of MKL that supports 8-byte integers as arguments > to the LAPACK/BLAS routines, which is what NWChem > needs. For example, I use > > setenv BLASOPT "-L/sw/sdev/cmkl/ilp64/9.0.002/lib/em64t -lmkl_lapack64 \ > -lmkl -lguide -lpthread" > > Note the "ilp64" in the library path. ILP64 means > 64-bit Integers, Longs and Pointers. > > Saludos, > > Gerardo >