From owner-nwchem-users@emsl.pnl.gov Wed Nov 15 13:00:33 2006 Received: from odyssey.emsl.pnl.gov (localhost [127.0.0.1]) by odyssey.emsl.pnl.gov (8.13.8/8.13.8) with ESMTP id kAFL0WJ0028483 for ; Wed, 15 Nov 2006 13:00:33 -0800 (PST) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.13.8/8.13.8/Submit) id kAFL0WFH028482 for nwchem-users-outgoing-0915; Wed, 15 Nov 2006 13:00:32 -0800 (PST) X-Authentication-Warning: odyssey.emsl.pnl.gov: majordom set sender to owner-nwchem-users@emsl.pnl.gov using -f X-Ironport-SG: OK_Domains X-Ironport-SBRS: 3.5 X-IronPort-Anti-Spam-Filtered: true X-IronPort-Anti-Spam-Result: AgAAAOoNW0WBaXQCh2dsb2JhbACMSwEBAQgOKg X-IronPort-AV: i="4.09,425,1157353200"; d="scan'208"; a="8220267:sNHT16643991" X-Authentication-Warning: mercury.chem.northwestern.edu: ecg357 owned process doing -bs Date: Wed, 15 Nov 2006 15:00:28 -0600 (CST) From: Eric C Greyson To: Subject: [NWCHEM] Problem with COSMO Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk I have run into a problem with COSMO recently. I tried to start with a simple calculation, doing a single point calculation from an equilibrium geometry, but I got what seems to be a memory error during the iterations. (The end of my output is below). When I increase or decrease my memory (from 800 mb to 1800 mb) and run the code again I get the exact same error at the same step (it even says add 911 bytes more local in every case). There is no shortage of write space that I am aware of, as other jobs continue to work fine and my hard drive has space. The molecules I am trying to run calculations on are 68+ atoms (all carbon and hydrogen). I tried a smaller molecule (biphenyl, 22 atoms) and that worked fine. I used all the defaults for cosmo, and only specify "dielec 47.2". Can COSMO not work for systems of this size, and if so, what is the cut-off? Are there any other options I have if I want to run nwchem calculations with solvent? Thanks, Eric -------------------------------------end of file------------------- d= 0,ls=0.0,diis 7 -1166.0169297937 -4.15D-09 4.41D-08 7.33D-10 2449.8 4.41D-08 7.33D-10 ------------------------------------------------------------------------ cosmo_charges malloc k_occ failed 911 ------------------------------------------------------------------------ ------------------------------------------------------------------------ current input line : 113: task dft ------------------------------------------------------------------------ ------------------------------------------------------------------------ You need to assign at least 911 bytes more local memory ------------------------------------------------------------------------ For more information see the NWChem manual at http://www.emsl.pnl.gov/docs/nwchem/nwchem.html For further details see manual section: NWChem -> Top Level Directives -> Memory 0:0:cosmo_charges malloc k_occ failed:: 911 0:0:cosmo_charges malloc k_occ failed:: 911 Last System Error Message from Task 0:: Inappropriate ioctl for device 0: ARMCI aborting 911 (0x38f). 0: ARMCI aborting 911 (0x38f). system error message: Inappropriate ioctl for device -------------------------------------------------- Eric Greyson e-greyson@northwestern.edu --------------------------------------------------