From owner-nwchem-users@emsl.pnl.gov Thu Jul 15 05:00:27 2004 Received: from odyssey.emsl.pnl.gov (localhost [127.0.0.1]) by odyssey.emsl.pnl.gov (8.12.10/8.12.10) with ESMTP id i6FC0RHQ022087 for ; Thu, 15 Jul 2004 05:00:27 -0700 (PDT) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.12.10/8.12.10/Submit) id i6FC0R3W022086 for nwchem-users-outgoing; Thu, 15 Jul 2004 05:00:27 -0700 (PDT) Message-ID: <40F671D2.1090205@pnl.gov> Date: Thu, 15 Jul 2004 05:00:18 -0700 From: Edoardo Apra` Organization: PNNL User-Agent: Mozilla/5.0 (X11; U; Linux i686; en-US; rv:1.7a) Gecko/20040205 X-Accept-Language: en-us, en MIME-Version: 1.0 To: Brian Barnes CC: nwchem-users@emsl.pnl.gov Subject: Re: TCE module, ccsd error References: In-Reply-To: Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 8bit Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk Brian you stumbled into the same bug that was reported in http://www.emsl.pnl.gov/docs/nwchem/nwchem-support/2004/06/0076.bug_in_4.6_ A fix for this bug is now available for download in the update source tar files. The only file that was changed is $NWCHEM_TOP/src/task/task_num_grad.F Edo Brian Barnes wrote: >Hello all. When attempting to test the TCE performance of nwchem 4.6, the >following CCSD calculation fails with the error: > > Symmetry analysis of molecular orbitals - initial > ------------------------------------------------- > > sym_movecs_adapt: orbital 3 negative proj. > 1.00E+00 0.00E+00 -5.69E-05 0.00E+00 0.00E+00 -1.71E-04 0.00E+00 >-5.69E-05 > ------------------------------------------------------------------------ > sym_movecs_adapt: negative proj 0 > ------------------------------------------------------------------------ > ------------------------------------------------------------------------ > current input line : > 43: task tce gradient > ------------------------------------------------------------------------ > ------------------------------------------------------------------------ > This error has not yet been assigned to a category > ------------------------------------------------------------------------ > > >...this occurs after the CCSD iterations converge, and NWChem re-enters >the SCF module. I have pasted the input file below so that someone may >duplicate the problem. it's a simple TCE (CCSD) calc on benzene, using a >minimal basis. note that the 'memory 575 mb' line, or something like it, >is needed. with 'memory 475 mb' the calc fails due to not enough global >memory for GA. > >any help would be greatly appreciated! :) > >Brian Barnes >Washington University in St. Louis > > >Title "nw-cc-benz-pvdz" > >Start nw-cc-benz-pvdz > >echo > >memory 575 mb > >charge 0 > >geometry autosym units angstrom >symmetry d2h >C 0.000000 1.400000 0.000000 >C 1.212436 0.700000 0.000000 >C 1.212436 -0.700000 0.000000 >C 0.000000 -1.400000 0.000000 >C -1.212436 -0.700000 0.000000 >C -1.212436 0.700000 0.000000 >H 0.000000 2.480000 0.000000 >H 2.147743 1.240000 0.000000 >H 2.147743 -1.240000 0.000000 >H 0.000000 -2.480000 0.000000 >H -2.147743 -1.240000 0.000000 >H -2.147743 1.240000 0.000000 >end > >ecce_print ecce.out > >basis "ao basis" spherical print > H library "sto-3g" > C library "sto-3g" >END > >scf > rhf > nopen 0 >end > >tce >ccsd >end > >task tce gradient > > -- Edoardo Aprà - PNNL - Battelle Blvd - Richland, WA 99352, MS K8-91 Tel +1-509-376-1280 Fax +1-509-376-0420