From owner-nwchem-users@emsl.pnl.gov Thu Mar 1 05:34:46 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 l21DYju5017965 for ; Thu, 1 Mar 2007 05:34:46 -0800 (PST) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.13.8/8.13.8/Submit) id l21DYjqS017964 for nwchem-users-outgoing-0915; Thu, 1 Mar 2007 05:34:45 -0800 (PST) X-Authentication-Warning: odyssey.emsl.pnl.gov: majordom set sender to owner-nwchem-users@emsl.pnl.gov using -f X-Ironport-SG: No_SBRS X-Ironport-SBRS: None X-IronPort-Anti-Spam-Filtered: true X-IronPort-Anti-Spam-Result: Ah4FAI5l5kWTr0G5/2dsb2JhbABPpHEBAQE X-IronPort-AV: i="4.14,234,1170662400"; d="out'?scan'208?nw'208"; a="21962613:sNHT37821791" X-Authentication-Warning: localhost.localdomain: biskupic set sender to lukas.bucinsky@stuba.sk using -f Subject: [NWCHEM] ga_diag: info non-zero:: 1, Error in pdspgvx. me = 0 choleski returned info = 23 From: Lukas Bucinsky Reply-To: lukas.bucinsky@stuba.sk To: nwchem-users@emsl.pnl.gov Content-Type: multipart/mixed; boundary="=-GaT7p8VGjXq231WxzPgr" Organization: Slovak University of Technology Date: Tue, 23 Jan 2007 10:29:16 +0100 Message-Id: <1169544557.1042.13.camel@fermi> Mime-Version: 1.0 X-Mailer: Evolution 2.2.2 (2.2.2-5) Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk --=-GaT7p8VGjXq231WxzPgr Content-Type: text/plain Content-Transfer-Encoding: 7bit Dear NWChem community we are playing bit with the Douglas-Kroll Hamiltonian it makes no problem for Zn2 and Cd2 but if we want to perform the calculation also for Hg2 system we get something like this into the nohup file: Error in pdspgvx. me = 0 choleski returned info = 23 0:0:ga_diag: info non-zero:: 1 Last System Error Message from Task 0:: Not a typewriter and the job terminates this happens already for the Hg atom and on all ten processors: me=0-9 we attach the input for the atom Hg.nw , our basis set MOLECULE_Hg and the output file X_Hg.out (perhaps it is a bad choice of the basis set, which actually is not a DK set, but if we delete the diffuse and correlating primitives the job goes on without significant problems) a non-relativistic Hg & Hg2 calculation works without a problem have You any suggestion what are we doing wrong thanks Lukas --=-GaT7p8VGjXq231WxzPgr Content-Disposition: attachment; filename=Hg.nw Content-Type: text/plain; name=Hg.nw; charset=UTF-8 Content-Transfer-Encoding: base64 c3RhcnQgDQpzY3JhdGNoX2RpciAvdmFyL3RtcC9iaXNrdXBpYy9OV0NIRU0vc2NyYXRjaA0KI21l bW9yeSB0b3RhbCAzMDAwIG1iDQoNCmdlb21ldHJ5IA0KI3N5bW1ldHJ5IE9oIA0KSGcgMCAwIDAg DQojSGcgMCAwIDQuMDANCmVuZA0KDQpiYXNpcyBzcGhlcmljYWwgDQpJTkNMVURFIE1PTEVDVUxF X0hnDQplbmQNCg0KcmVsYXRpdmlzdGljDQpkb3VnbGFzLWtyb2xsDQplbmQNCg0Kc2NmDQojdmVj dG9ycyBpbnB1dCBoY29yZQ0KI3NlbWlkaXJlY3QNCiNkaXJlY3QNCmVuZA0KDQp0YXNrIHNjZg0K DQojY2NzZA0KI2ZyZWV6ZSBhdG9taWMNCiNlbmQNCg0KI3Rhc2sgY2NzZChUKQ0K --=-GaT7p8VGjXq231WxzPgr Content-Disposition: attachment; filename=MOLECULE_Hg 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