From owner-nwchem-users@emsl.pnl.gov Wed Sep 7 03:49:11 2005 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 j87AnBah023196 for ; Wed, 7 Sep 2005 03:49:11 -0700 (PDT) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.12.10/8.12.10/Submit) id j87AnBFe023195 for nwchem-users-outgoing; Wed, 7 Sep 2005 03:49:11 -0700 (PDT) Date: Wed, 07 Sep 2005 12:49:07 +0200 From: Andreas Klamt Subject: Re: [NWCHEM] Memory lack in COSMO calculation In-reply-to: To: Marino Vetuschi Zuccolini Cc: nwchem-users@emsl.pnl.gov Message-id: <431EC5A3.2060403@cosmologic.de> MIME-version: 1.0 Content-type: text/plain; charset=ISO-8859-1; format=flowed X-Accept-Language: en-us, en User-Agent: Mozilla/5.0 (Windows; U; Windows NT 5.1; en-US; rv:1.6b) Gecko/20031205 Thunderbird/0.4 References: Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from QUOTED-PRINTABLE to 8bit by odyssey.emsl.pnl.gov id j87An9ah023192 Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk Dear Marino, it appears that the COSMO in NWChem is not stable and not reliable at all. I meanwhile heard about technical problems and strange results from several different users. I am afraid that the COSMO implementation in NWChem (which is not from me!) needs a clean-up in order to protect the good name of the COSMO method from damage by bad experiences in NWChem. Best regards Andreas Klamt (Author of the original COSMO method) Marino Vetuschi Zuccolini wrote: > Hello to all, > I'm involved again in Cosmo calculation on Iron(II) Acetate. The > NWChem version I'm using is 4.7 and the job is echoed in the output. I > changed the partial amount of memory stacks in different ways but the > error is always tha same. Is a problem of my little cluster or > something else? > Can you halp me? > > Many thanks again > > Marino > > > > > ******************************************************* > Marino Vetuschi Zuccolini > zucco@dipteris.unige.it > PhD / Geochemist > Laboratory of Geochemistry > http://ugo.dipteris.unige.it/pesto > > Visit our BAXEICO computing cluster homepage > http://qed.dipteris.unige.it/ganglia/?c=Baxeico%20Cluster > > DIPartimento per lo studio della TErra e delle sue RISorse - > Università di Genova > Tel. ++39 010 3538136 Fax. ++39 010 352169 > Corso Europa 26, 16132 - Genova - Italy -- ----------------------------------------------------------------------------- Dr. habil. Andreas Klamt COSMOlogic GmbH&CoKG Burscheider Str. 515 51381 Leverkusen, Germany Tel.: +49-2171-73168-1 Fax: +49-2171-73168-9 e-mail: klamt@cosmologic.de web: www.cosmologic.de ----------------------------------------------------------------------------- COSMOlogic Your Competent Partner for Computational Chemistry and Fluid Thermodynamics -----------------------------------------------------------------------------