From owner-nwchem-users@emsl.pnl.gov Tue Nov 2 09:08:01 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 iA2H810R010929 for ; Tue, 2 Nov 2004 09:08:01 -0800 (PST) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.12.10/8.12.10/Submit) id iA2H81nH010928 for nwchem-users-outgoing; Tue, 2 Nov 2004 09:08:01 -0800 (PST) Date: Tue, 02 Nov 2004 09:07:58 -0800 From: Edoardo Apra Subject: Re: FW: UCCSD example on HPCx In-reply-to: To: "Sherwood, P (Paul)" Cc: nwchem-users@emsl.pnl.gov Message-id: <4187BEEE.6030002@pnl.gov> MIME-version: 1.0 Content-type: text/plain; charset=ISO-8859-1; format=flowed Content-transfer-encoding: 7bit X-Accept-Language: en-us, en User-Agent: Mozilla Thunderbird 0.7.3 (X11/20040803) References: Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk Paul there is no problem in your build, but just stumbled into a bug. The way to bypass the bug is to add the line "set tce:fragment 0" just before the task line, e.g. set tce:fragment 0 task uccsd energy Sherwood, P (Paul) wrote: > > Dear NWChem developers and users. > > I have just tried out the two open shell CCSD examples on the > web page at > > http://www.emsl.pnl.gov/docs/nwchem/doc/user/node17.html#SECTION001760000000 > 000000000 > > The TASK TCE ENERGY variant seems to work fine on our IBM P690+/HPS > system (NWChem 4.6 release, NWCHEM_TARGET=LAPI64), but the other one (with > TASK UCCSD ENERGY) gives the following messages: > > An error occured in the Runtime Database > ------------------------------------------------------------------------ > For more information see the NWChem manual at > http://www.emsl.pnl.gov/docs/nwchem/nwchem.html > > For further details see manual section: > > tce_energy_fragment 0 > > I tried preceding the UCCSD task with an SCF task but the error > came up as soon as the UCCSD task was started. > > My input (from the manual) is as follows: > > START h2o > > TITLE "ROHF-UCCSD/cc-pVTZ H2O" > > CHARGE 1 > > GEOMETRY > O 0.00000000 0.00000000 0.12982363 > H 0.75933475 0.00000000 -0.46621158 > H -0.75933475 0.00000000 -0.46621158 > END > > BASIS > * library cc-pVTZ > END > > SCF > ROHF > DOUBLET > THRESH 1.0e-10 > TOL2E 1.0e-10 > END > > TASK UCCSD ENERGY > > The job was running on a single 32 proc node. > > Perhaps this is no real problem as the TCE task version works, but > I'd like to understand if there is a problem with our build, and > to flag up a possible problem with the UCCSD task type. I would > be greatful if anyone could throw some light on this problem > > thanks & best wishes, > > Paul > > -- > =================================================================== > Dr Paul Sherwood, email: p.sherwood@daresbury.ac.uk > CCLRC Daresbury Lab, tel: +44-1925-603553 > Warrington, fax: +44-1925-603634 > WA4 4AD, UK. http: http://www.cse.clrc.ac.uk > =================================================================== > -- Edoardo Apra` - PNNL - P.O. Box 999, MS K8-91 - Richland, WA 99352 Tel +1-509-376-1280 Fax +1-509-376-0420