From owner-nwchem-users@emsl.pnl.gov Thu Dec 2 11:24:26 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 iB2JOQ0h004912 for ; Thu, 2 Dec 2004 11:24:26 -0800 (PST) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.12.10/8.12.10/Submit) id iB2JOQol004911 for nwchem-users-outgoing; Thu, 2 Dec 2004 11:24:26 -0800 (PST) Date: Thu, 02 Dec 2004 11:24:03 -0800 From: "Bylaska, Eric J" Subject: RE: problems with NWChem on an Itanium system To: Malcolm Tobias Cc: nwchem-users@emsl.pnl.gov Message-id: MIME-version: 1.0 X-MIMEOLE: Produced By Microsoft Exchange V6.5.7226.0 Content-type: text/plain; charset=US-ASCII Thread-Topic: problems with NWChem on an Itanium system Thread-Index: AcTYnaqROm+iy11mT0iLERYBQNqRYQABkZUQ Content-class: urn:content-classes:message X-MS-Has-Attach: X-MS-TNEF-Correlator: X-OriginalArrivalTime: 02 Dec 2004 19:24:03.0416 (UTC) FILETIME=[7BA98580:01C4D8A4] Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by odyssey.emsl.pnl.gov id iB2JOP0h004908 Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk Malcolm, Can you please send me an input deck, for your problem. Thanks Eric Bylaska -----Original Message----- From: owner-nwchem-developers@emsl.pnl.gov [mailto:owner-nwchem-developers@emsl.pnl.gov] On Behalf Of Malcolm Tobias Sent: Thursday, December 02, 2004 10:28 AM To: nwchem-users@emsl.pnl.gov Subject: problems with NWChem on an Itanium system I administer a system on which we have NWChem installed. Recently a user reported a problem where a job wouldn't run on our system, but would run on others. The details are that we're running NWChem 4.6 on an Itanium-based SGI Altix system. NWChem was compiled with the Intel 7.1 compilers. When the code fails, I see the message: Generated formatted atomic orbitals, filename: /scratch-zeppo/mtobias/working/Li.aorb PeIGS error from dstebz 4 ...trying dsterf Error in pstein5. me = 0 argument 10 has an illegal value. Error in pstein5. me = 1 argument 10 has an illegal value. and then a bunch of nonsense. One thing that is strange, is that this error message only occurs when >=3 processors are used. For <=2 processors, the job finishes fine. Any suggestions? Thanks, Malcolm -- Malcolm Tobias 314.935.5289