From owner-nwchem-users@emsl.pnl.gov Tue Sep 11 08:24:35 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 l8BFOYnA001279 for ; Tue, 11 Sep 2007 08:24:35 -0700 (PDT) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.13.8/8.13.8/Submit) id l8BFOYl1001278 for nwchem-users-outgoing-0915; Tue, 11 Sep 2007 08:24:34 -0700 (PDT) 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: 3.9 X-IronPort-Anti-Spam-Filtered: true X-IronPort-Anti-Spam-Result: AgAAAGZQ5kZBNvZPi2dsb2JhbACOGAEBCQIGEREF X-IronPort-AV: E=Sophos;i="4.20,238,1186383600"; d="nw'?scan'208";a="47625867" Message-ID: X-Originating-IP: [202.185.71.110] X-Originating-Email: [nasr974@hotmail.com] X-Sender: nasr974@hotmail.com From: "Nasr Y.M.J.O." To: Wibe.DeJong@pnl.gov Cc: nwchem-users@emsl.pnl.gov Subject: Re: [NWCHEM] vib_callg: vib_sjacobi error Date: Tue, 11 Sep 2007 15:24:26 +0000 Mime-Version: 1.0 Content-Type: multipart/mixed; boundary="----=_NextPart_000_6c64_c87_e45" X-OriginalArrivalTime: 11 Sep 2007 15:24:30.0988 (UTC) FILETIME=[D97BCCC0:01C7F487] Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk This is a multi-part message in MIME format. ------=_NextPart_000_6c64_c87_e45 Content-Type: text/plain; format=flowed Dear Bert de Jong, Thanks for the reply. Please find attached the input file. I ran the job using 64 processors. Thanks nasr >From: "DeJong, Wibe A" >To: >Subject: Re: [NWCHEM] vib_callg: vib_sjacobi error >Date: Mon, 10 Sep 2007 07:56:12 -0700 > >Nasr, > >Please send me the input. > >Thanks, > >Bert de Jong >NWChem developer > >-------------------------- >Sent from my BlackBerry Wireless Device > > >----- Original Message ----- >From: owner-nwchem-developers@emsl.pnl.gov > >To: nwchem-users@emsl.pnl.gov >Sent: Mon Sep 10 02:11:51 2007 >Subject: [NWCHEM] vib_callg: vib_sjacobi error > >Dear All, > >I had the 'subject' error while trying to run a frequency calculation using >NWChem 5.0. The error preceeded by the program printing all numbers as NaN >as shown below. > >Any help is appreciated. >Thanks, >nasr > >----------------------------------------------------------------------------------------------------------------------------------- >iter nsub residual time > ---- ------ -------- --------- > 1 192 1.41+215 21797.0 > 2 384 NaN 23349.8 >HESSIAN: the CPHF contributions are done > stpr_wrt_fd_from_sq: overwrite of existing >file:./Product-Corey-gas-freq.hess >stpr_wrt_fd_dipole: overwrite of existing file >./Product-Corey-gas-freq.fd_ddipole >HESSIAN: the Hessian is done >.......... >........................................ > > ---------------------------------------------------- > MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu) > ---------------------------------------------------- > > > 1 2 3 4 5 >6 > 7 8 9 10 > ----- ----- ----- ----- ----- > 1 NaN > 2 NaN NaN > 3 NaN NaN NaN > 4 NaN NaN NaN NaN > 5 NaN NaN NaN NaN NaN > 6 NaN NaN NaN NaN NaN NaN > 7 NaN NaN NaN NaN NaN NaN > NaN > 8 NaN NaN NaN NaN NaN NaN > NaN NaN > 9 NaN NaN NaN NaN NaN NaN > NaN NaN >............. >........................ > >------------------------------------------------------------------------ >vib_callg: vib_sjacobi error 1 >------------------------------------------------------------------------ >------------------------------------------------------------------------ > current input line : > 92: task dft freq >------------------------------------------------------------------------ >------------------------------------------------------------------------ >This error has not yet been assigned to a category >------------------------------------------------------------------------ >For more information see the NWChem manual at >http://www.emsl.pnl.gov/docs/nwchem/nwchem.html > > >For further details see manual section: >No section for this category > > > >0:0:vib_callg: vib_sjacobi error:: 1 >0:0:vib_callg: vib_sjacobi error:: 1 >Last System Error Message from Task 0:: Inappropriate ioctl for device >MPI Application rank 0 exited before MPI_Finalize() with status 1 >----------------------------------------------------------------------------------------------------------------------------- > >_________________________________________________________________ >Get an advanced look at the new version of Windows Live Messenger. >http://get.live.com/messenger/overview _________________________________________________________________ Find singles online in your area with MSN Dating and Match.com! http://cp.intl.match.com/eng/msn/msnmy/wbc/wbc.html It’s easy to create your own personal Web site. ------=_NextPart_000_6c64_c87_e45 Content-Type: application/octet-stream; name="prod-corey-gas-freq.nw" Content-Transfer-Encoding: base64 Content-Disposition: attachment; filename="prod-corey-gas-freq.nw" VGl0bGUgIlByb2R1Y3QtQ29yZXktZ2FzLWZyZXEiCgpTdGFydCBQcm9kdWN0 LUNvcmV5LWdhcy1mcmVxCgptZW1vcnkgdG90YWwgODAwIG1iCgplY2hvCgpj 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