From owner-nwchem-users@emsl.pnl.gov Tue Jan 24 11:32:42 2006 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 k0OJWfpA007841 for ; Tue, 24 Jan 2006 11:32:42 -0800 (PST) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.12.10/8.12.10/Submit) id k0OJWfJB007837 for nwchem-users-outgoing-0915; Tue, 24 Jan 2006 11:32:41 -0800 (PST) Date: Tue, 24 Jan 2006 11:02:31 -0800 From: =?ISO-8859-1?Q?Edoardo_Apr=E0?= Subject: Re: [NWCHEM] dft_fitvc error In-reply-to: <00c801c620d7$314bda70$4a2ee39e@lcpycx> To: Pablo Vitoria , NWChem Users Message-id: <43D679C7.1040709@pnl.gov> MIME-version: 1.0 Content-type: text/plain; charset=ISO-8859-1; format=flowed Content-transfer-encoding: 8BIT X-Accept-Language: en-us, en User-Agent: Mozilla/5.0 (X11; U; Linux i686; en-US; rv:1.7.12) Gecko/20050923 Thunderbird/1.0.7 Mnenhy/0.7.3.0 References: <4987518253qibvigap@ehu.es> <43D583EE.3040607@pnl.gov> <00c801c620d7$314bda70$4a2ee39e@lcpycx> X-OriginalArrivalTime: 24 Jan 2006 19:02:32.0395 (UTC) FILETIME=[BAD2D9B0:01C62118] Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk Pablo I have reproduced the bug you stumbled into. The bug is in the fitted coulomb part. Since you are using the b3lyp xc functional, it does not really help you much to have fitted coulomb in place (you will be using 4-center integrals for the HF exchange, anyway); therefore, the simple fix is to get rid of the "cd basis" in your input file. Edo Pablo Vitoria wrote: > Hi Edo, > > I send you as attchment input and output files. > Thank you very much > > Pablo > > ----- Original Message ----- > From: "Edoardo Aprà" > To: "Pablo Vitoria" > Cc: > Sent: Tuesday, January 24, 2006 2:33 AM > Subject: Re: [NWCHEM] dft_fitvc error > > > > Pablo > > could you please send us the input and output files? > > Thanks, Edo > > > > Pablo Vitoria wrote: > > > >> > >> > >> > >> > >> Hi all, > >> > >> I recently compiled NWChem 4.7 using Intel's ifort 9.0 and MKL BLAS > 8.0.1 > >> without too much trouble on a dual Xeon 2.4GHz, with 2GB RAM. All tests > >> in QA finished with no errors, and I run several input files both in > >> parallel (1 node and several ones) and sequential mode with no problem > >> at all. > >> > >> But with the input file that I send below (64 atoms, 358 electrons, > >> about 700 functions in ao basis and 2400 in cd basis) I am getting the > >> following error, and I have no idea why. Any help? > >> > >> Thank you very much > >> > >> Pablo > >> > >> Incore memory use for 3-center 2e- integrals is turned off. > >> Time prior to 1st pass: 179.1 > >> > ------------------------------------------------------------------------ > >> dft_fitvc: cannot pop stack 0 > >> > ------------------------------------------------------------------------ > >> > ------------------------------------------------------------------------ > >> current input line : > >> 99: task dft > >> > ------------------------------------------------------------------------ > >> > ------------------------------------------------------------------------ > >> 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:dft_fitvc: cannot pop stack:: 0 > >> 0:0:dft_fitvc: cannot pop stack:: 0 > >> Last System Error Message from Task 0:: Inappropriate ioctl for device > >> 0: ARMCI aborting 0 (0). > >> 0: ARMCI aborting 0 (0). > >> system error message: Inappropriate ioctl for device > >> 1:SigIntHandler: interrupt signal was caught: 2 > >> 1:SigIntHandler: interrupt signal was caught: 2 > >> Last System Error Message from Task 1:: Bad file descriptor > >> 1: ARMCI aborting 2 (0x2). > >> 1: ARMCI aborting 2 (0x2). > >> system error message: Bad file descriptor > >> Creating: host=lcpy24, user=qibvigap, > >> file=/usr/local/NWChem/bin/nwchem, port=34947 > >> 2: interrupt(1) > >> WaitAll: No children or error in wait? > >> > >> Input file: > >> > >> title Cu2(bipy)2(malOH)2 > >> scratch_dir /scratch/nwchem > >> memory total 1600 mb noverify > >> start thqam > >> geometry noautosym > >> Cu 1.30634324 -0.48207358 -1.05706168 > >> Cu -1.30634324 0.48207358 1.05706168 > >> ..(many atoms omitted)... > >> H -0.96978356 2.39346934 3.60935179 > >> end > >> dft > >> xc b3lyp > >> noprint "final vectors analysis" > >> end > >> set tolguess 1d-5 > >> > >> basis "ao basis" spherical > >> Cu library "Ahlrichs TZV" > >> C library "Ahlrichs VDZ" > >> O library "Ahlrichs VDZ" > >> N library "Ahlrichs VDZ" > >> H library "Ahlrichs VDZ" > >> Cu library "Ahlrichs Polarization" > >> C library "Ahlrichs Polarization" > >> O library "Ahlrichs Polarization" > >> N library "Ahlrichs Polarization" > >> end > >> > >> basis "cd basis" cartesian noprint segment > >> * library "Ahlrichs Coulomb Fitting" > >> end > >> #uncomment the following line in a cluster environment > >> #set dft:xcreplicated t > >> > >> dft > >> odft > >> mult 3 > >> end > >> task dft > >> dft > >> odft > >> mult 1 > >> end > >> task dft > >> > >> > >> > >> > >> -- > >> ******************************** > >> Pablo Vitoria Garcia > >> Dpto. Química Inorgánica, Fac. Ciencias > >> Universidad del País Vasco (UPV/EHU) > >> Aptdo. 644, 48080 Bilbao (Bizkaia) > >> Tfno. +34 946015992 > >> Fax +34 946013500 > >> ******************************** > >> > >> > >> > > > > -- > > Edoardo Aprà - PNNL - P.O. Box 999, MS K8-91 - Richland, WA 99352 > > Fax +1-509-376-0420 > > > -- Edoardo Aprà - PNNL - P.O. Box 999, MS K8-91 - Richland, WA 99352 Fax +1-509-376-0420