From owner-nwchem-users@emsl.pnl.gov Mon Aug 1 16:41:24 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 j71NfOiM013325 for ; Mon, 1 Aug 2005 16:41:24 -0700 (PDT) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.12.10/8.12.10/Submit) id j71NfOgu013324 for nwchem-users-outgoing; Mon, 1 Aug 2005 16:41:24 -0700 (PDT) Date: Mon, 01 Aug 2005 16:41:21 -0700 From: "DeJong, Wibe A" Subject: RE: mov2asc question... To: Thomas Cauchy , nwchem-users@emsl.pnl.gov Message-id: <0DF798CBF125BF4AA1227F26431C29BD01D14CC2@pnlmse27.pnl.gov> MIME-version: 1.0 X-MIMEOLE: Produced By Microsoft Exchange V6.5.7226.0 Content-type: text/plain; charset=iso-8859-1 Thread-Topic: mov2asc question... thread-index: AcWVNaFVs94rqbfpTa+VyoS5vqU7fwBvLFaQ Content-class: urn:content-classes:message X-MS-Has-Attach: X-MS-TNEF-Correlator: X-OriginalArrivalTime: 01 Aug 2005 23:41:22.0637 (UTC) FILETIME=[861F2FD0:01C596F2] Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by odyssey.emsl.pnl.gov id j71NfNiM013321 Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk Thomas, Actually, only 3599 doubles would be allocated. This suggests you did not compile the mov2acsc and asc2mov with the same compiler and compiler flags as you did the NWChem code itself. Thanks, Bert de Jong, Ph.D. Senior Research Scientist MSCF Visualization and User Services Group Environmental Molecular Science Laboratory Pacific Northwest National Laboratory P.O. Box 999, Mail Stop K8-91 Richland, WA 99352 Phone: (509) 376-5290 Email: bert.dejong@pnl.gov Fax: (509) 376-0420 Room: EMSL 1371 Web: http://mscf.emsl.pnl.gov -----Original Message----- From: owner-nwchem-developers@emsl.pnl.gov [mailto:owner-nwchem-developers@emsl.pnl.gov] On Behalf Of Thomas Cauchy Sent: Saturday, July 30, 2005 11:21 AM To: nwchem-users@emsl.pnl.gov Subject: mov2asc question... Dear all, We intend to convert a .mos to an ascii file with mov2asc tool. In fact we have done it before, but this time the molecule is quite big, the number of basis function is 3599 in this case. Hal responds us: MA error: MA_init: could not allocate 446676627784 bytes Unable to initialize memory 3599 Does it really needs 446GB, to convert the file? Someone does have a clue? Thanks in advance. ------------------------------------------------------- Thomas Cauchy thomas.cauchy@qi.ub.es Departament de Química Inorgànica Universitat de Barcelona Diagonal 647 E-08028 Barcelona, Spain ------------------------------------------------------