From owner-nwchem-users@emsl.pnl.gov Mon Nov 19 13:45:35 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 lAJLjYU7004081 for ; Mon, 19 Nov 2007 13:45:35 -0800 (PST) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.14.1/8.14.1/Submit) id lAJLjY1f004080 for nwchem-users-outgoing-0915; Mon, 19 Nov 2007 13:45:34 -0800 (PST) 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="4.21,438,1188802800"; d="scan'208";a="57029666" Message-ID: <474203FC.4000401@pnl.gov> Date: Mon, 19 Nov 2007 13:45:32 -0800 From: Dunyou Wang User-Agent: Thunderbird 2.0.0.9 (X11/20071031) MIME-Version: 1.0 To: =?ISO-8859-15?Q?J=F6rg_Sa=DFmannshausen?= CC: nwchem-users@emsl.pnl.gov Subject: Re: [NWCHEM] NWChem 5.0 compilation Opteron: Problems with pspw.nw (NaN) References: <200711192209.05229.sassmannshausen@tugraz.at> In-Reply-To: <200711192209.05229.sassmannshausen@tugraz.at> Content-Type: text/plain; charset=iso-8859-15 Content-Transfer-Encoding: 8bit X-OriginalArrivalTime: 19 Nov 2007 21:45:32.0175 (UTC) FILETIME=[8250D9F0:01C82AF5] Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk Would you please post your environmental variables setup for your compilation? Thanks Dunyou Jörg Saßmannshausen wrote: > 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 > >