From owner-nwchem-users@emsl.pnl.gov Mon Nov 19 13:09:13 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 lAJL9CaV001711 for ; Mon, 19 Nov 2007 13:09:13 -0800 (PST) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.14.1/8.14.1/Submit) id lAJL9C2w001710 for nwchem-users-outgoing-0915; Mon, 19 Nov 2007 13:09:12 -0800 (PST) X-Authentication-Warning: odyssey.emsl.pnl.gov: majordom set sender to owner-nwchem-users@emsl.pnl.gov using -f X-Ironport-SG: OK_Domains X-Ironport-SBRS: 5.9 X-IronPort-Anti-Spam-Filtered: true X-IronPort-Anti-Spam-Result: AgAAAGqJQUeBGwLKn2dsb2JhbACBW406AQEBAQcEBgkggQ8 X-IronPort-AV: E=Sophos;i="4.21,438,1188802800"; d="scan'208";a="37907359" X-DKIM: Sendmail DKIM Filter v2.3.2 mailrelay1.tugraz.at lAJL94jA012270 DKIM-Signature: v=1; a=rsa-sha256; c=simple/simple; d=tugraz.at; s=mailrelay; t=1195506549; bh=o5VYuWT/o47/pMU/zhd1l3ELFfyhGVMQ/ZWvl ouzsxI=; h=From:To:Subject:User-Agent:Organization:MIME-Version: Content-Disposition:X-Length:X-UID:Date:Content-Type: Content-Transfer-Encoding:Message-Id:X-Spam-Scanner: X-Spam-Score-relay:X-Scanned-By; b=rBKRaRnTL6Q9iqqZrglNKLITeliupnS gGqd2Va/lD7SSz3doz9Vj3TbFvqrelcakFsBhxsY1TbjJ5Y7+1VWtSxirGdpecLwv8B fjc7fkkj9JiPiMDe9keiWpwcuFzY9CcoDXFJ+h43ZqdOcZdk/FYp/GEceghjwr5DCzl 0KN8us= From: =?iso-8859-15?q?J=F6rg_Sa=DFmannshausen?= To: nwchem-users@emsl.pnl.gov Subject: [NWCHEM] NWChem 5.0 compilation Opteron: Problems with pspw.nw (NaN) User-Agent: KMail/1.9.5 Organization: TU-Graz, ICTOS MIME-Version: 1.0 Content-Disposition: inline X-Length: 2094 X-UID: 53 Date: Mon, 19 Nov 2007 22:09:04 +0100 Content-Type: text/plain; charset="iso-8859-15" Content-Transfer-Encoding: 8bit Message-Id: <200711192209.05229.sassmannshausen@tugraz.at> X-Spam-Scanner: SpamAssassin 3.002003 X-Spam-Score-relay: -2.6 X-Scanned-By: MIMEDefang 2.63 on 129.27.10.18 Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk Dear all, I am currently fighting with NWChem5.0 compilation on our Opteron Cluster. Following instructions, I managed to build the binaries using the Intel Fortran Compiler (9.1.039) and mpich2.-1.0.6. I have tried the following math libraries: acml3.6.0, acml4.0.0, acml4.0.1, ATLAS3.8.0, Intel mkl10.0.011 but I am having problems with above test jobs. It is not only the pspw.nw, it apears to me that most of the PW testjobs are generating NaN when I am running them. Also similar things happen in band.nw, tce_cr_eom_t_ch_rohf.nw, tce_cr_eom_t_ozone.nw, tce_active_ccsdt.nw .... Running them on the cluster with one CPU works, with 2 CPUs I get NaN in the calculation and hence the job fails. I am somehow lost, I did not have these problems on my dual Xeon 32bit machine (using Intel Fortran compiler and mkl). I am running Debian Etch, for information just ask. Could it be a problem with the basis sets? I have noticed there are some *.F files in the basis set libraries but I somehow cannot see how that could cause problem. Any help would be appreciated, I am fighting with this now for some time. All the best from Graz Jörg -- ************************************************************* Jörg Saßmannshausen Institut für chemische Technologie organischer Stoffe TU-Graz Stremayrgasse 16 8010 Graz Austria phone: +43 (0)316 873 8954 fax: +43 (0)316 873 4959 homepage: http://sassy.formativ.net/