From owner-nwchem-users@emsl.pnl.gov Mon Jun 23 05:01:21 2008 Received: from odyssey.emsl.pnl.gov (localhost.pnl.gov [127.0.0.1]) by odyssey.emsl.pnl.gov (8.14.1/8.14.1) with ESMTP id m5NC1K5X022970 for ; Mon, 23 Jun 2008 05:01:21 -0700 (PDT) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.14.1/8.14.1/Submit) id m5NC1KLN022969 for nwchem-users-outgoing-0915; Mon, 23 Jun 2008 05:01:20 -0700 (PDT) X-Authentication-Warning: odyssey.emsl.pnl.gov: majordom set sender to owner-nwchem-users@emsl.pnl.gov using -f X-Ironport-SG: Throttle X-Ironport-SBRS: 1.0 X-IronPort-Anti-Spam-Filtered: true X-IronPort-Anti-Spam-Result: AusDAKItX0jBkCEmbmdsb2JhbACSbDedJQ X-IronPort-AV: E=Sophos;i="4.27,690,1204531200"; d="scan'208";a="78435359" Message-ID: <485F9089.8090809@cesga.es> Date: Mon, 23 Jun 2008 14:01:13 +0200 From: =?ISO-8859-1?Q?Jose_Carlos_Mouri=F1o_Gallego?= User-Agent: Thunderbird 2.0.0.14 (X11/20080505) MIME-Version: 1.0 To: NWChem Users Subject: [NWCHEM] tce_cr_eom_t_ch_rohf test problems Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 8bit Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk Hi, I've compiled nwchem 5.1 in a machine with Itanum2 mont vale processors, with Suse SLES 10 Operating System. I've used Intel compiler 9.1 and MKL 9.1. I've made the 64 to 32 conversion for linking with the MKL. I've executed the QA tests. Some of them fail, but with minor accuracy differences. But one test: tce_cr_eom_t_ch_rohf, has a lot of differences. Here you can see the main differences between my output and the reference output; 1474,1475c1501,1502 < CR-EOMCCSD(T)IA total energy / hartree = -38.356829022019831 < delta-CR-EOMCCSD(T),IA excitation energy (eV) = 0.78488 --- > CR-EOMCCSD(T)IA total energy / hartree = -38.267576521750868 > delta-CR-EOMCCSD(T),IA excitation energy (eV) = 3.21357 1477,1478c1504,1505 < CR-EOMCCSD(T)IA total energy / hartree = -38.269729710623174 < delta-CR-EOMCCSD(T),IA excitation energy (eV) = 3.15497 --- > CR-EOMCCSD(T)IA total energy / hartree = -38.225564169047900 > delta-CR-EOMCCSD(T),IA excitation energy (eV) = 4.35678 I think that these differences are high enough. Any idea? Anybody has similar problems with this test. Here are my environment variables and options used for compling: export LARGE_FILES=TRUE export NWCHEM_TOP=/home/cesga/jmourino/Aplicaciones/nwchem-5.1 export NWCHEM_TARGET=LINUX64 export BLASOPT="-L/opt/cesga/intel/intel9.0/ict/3.0.1/cmkl/9.1/lib/64 -lmkl_lapack -lmkl -lguide -lpthread" gmake nwchem_config NWCHEM_MODULES=all gmake clean gmake 64_to_32 make FC=ifort CC=icc USE_64TO32=y HAS_BLAS=yes Thanks in advance, Carlos -- ______________________________________________________________________ J. Carlos Mouriņo Gallego Tel.: +34 981 56 98 10 Tecnico de Aplicaciones Fax: +34 981 59 46 16 CESGA e-mail: jmourino@cesga.es Avda. de Vigo s/n. Campus Sur. 15705 - Santiago de Compostela. SPAIN ______________________________________________________________________