From owner-nwchem-users@emsl.pnl.gov Mon Mar 26 11:26:15 2007 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 l2QIQEXc002957 for ; Mon, 26 Mar 2007 11:26:15 -0700 (PDT) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.13.8/8.13.8/Submit) id l2QIQDt4002956 for nwchem-users-outgoing-0915; Mon, 26 Mar 2007 11:26:13 -0700 (PDT) X-Authentication-Warning: odyssey.emsl.pnl.gov: majordom set sender to owner-nwchem-users@emsl.pnl.gov using -f X-Possible-Spoof: True X-IronPort-AV: i="4.14,330,1170662400"; d="scan'208"; a="25584281:sNHT38338006" X-MimeOLE: Produced By Microsoft Exchange V6.5 Content-class: urn:content-classes:message MIME-Version: 1.0 Content-Type: text/plain; charset="US-ASCII" Subject: RE: [NWCHEM]Failed TCE Date: Mon, 26 Mar 2007 11:26:10 -0700 Message-ID: In-Reply-To: <20070326120321.o4dr9ygrcws8swws@webmail.cct.lsu.edu> X-MS-Has-Attach: X-MS-TNEF-Correlator: Thread-Topic: [NWCHEM]Failed TCE Thread-Index: Acdv022PJLqEfMZSR72l/ggL8cLJOAAAFsig References: <20070326120321.o4dr9ygrcws8swws@webmail.cct.lsu.edu> From: "Kowalski, Karol" To: , X-OriginalArrivalTime: 26 Mar 2007 18:26:11.0806 (UTC) FILETIME=[3B10DFE0:01C76FD4] Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by odyssey.emsl.pnl.gov id l2QIQDmp002953 Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk Hi Le, would you please send me you input/output files. (both for water and the system you are working on). Thanks, Karol -----Original Message----- From: owner-nwchem-developers@emsl.pnl.gov [mailto:owner-nwchem-developers@emsl.pnl.gov] On Behalf Of lyan1@cct.lsu.edu Sent: Monday, March 26, 2007 11:03 AM To: nwchem-users@emsl.pnl.gov Subject: [NWCHEM]Failed TCE Hi, I have been running into errors when trying to make NWChem run with the following input on a IBM p575 cluster running AIX 5.3: ********************************************************************* scf rohf doublet end tce scf ccsd io ga 2eorb end task tce optimize freq ********************************************************************* The error message for the master process is: ********************************************************************* 0:allocate: failed to attach to shared region id=: 1048580 0:ARMCI aborting 1048580(100004) ********************************************************************* After replacing "io ga" with "io replicated", I got: ********************************************************************* put_block: eaf problem 2 ------------------------------------------------------------------------ ------------------------------------------------------------------------ current input line : 0: ------------------------------------------------------------------------ ------------------------------------------------------------------------ An error occured while trying to read or write to disk space ------------------------------------------------------------------------ ********************************************************************* However, everything worked fine with a simpler task for H2O. ********************************************************************* scf rhf singlet end tce scf ccsd io ga end task tce optimize ********************************************************************* I did find a "The process file table is full" error message while using the "io ga" input, so it could be that the number of opened file descriptors reached its limit, which is currently 4096 per user on our system. But increasing it to 8192 didn't solve the problem. Could you shed some light on this problem? NWChem was compiled with TARGET=LAPI and USEMPI=y on the same platform that the code ran. Thank you very much. Best regards, Le