From chemistry-request-!at!-ccl.net Sat Sep 18 05:50:29 2004 Received: from lgsx14.lg.ehu.es (lgsx14.lg.ehu.es [158.227.2.29]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i8IAoNvg012690 for ; Sat, 18 Sep 2004 05:50:28 -0500 Received: from lgsx14.lg.ehu.es (localhost [127.0.0.1]) by lgsx14.lg.ehu.es (8.12.10/8.12.10) with ESMTP id i8IB0TaC000421 for ; Sat, 18 Sep 2004 13:00:29 +0200 (MEST) Received: from lgdx04.lg.ehu.es (lgdx04.lg.ehu.es [158.227.1.36]) by lgsx14.lg.ehu.es (8.12.10/8.12.10) with ESMTP id i8IB0Tuh000409 for ; Sat, 18 Sep 2004 13:00:29 +0200 (MEST) Date: Sat, 18 Sep 2004 13:00:29 +0200 (MET DST) From: VITORIA GARCIA Pablo To: chemistry_at_ccl.net Subject: File IO error in Gaussian 03 (SAC-CI job) Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII X-Spam-Status: No, hits=0.0 required=7.5 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Hi all, I have been running Gaussian 03, compiled with Intel ifc 7.1, on Mandrake Linux 9.2 for quite a while. Now, I have trouble with SAC-CI calculations and .rwf files. I am well aware with the 2GB (wich I know it is not problem in my system) and 16GB file limits (wich I avoid splitting the .rwf file). I am trying to calculate several excited states of a closed shell coordination compound (406 active MOs, using 1.2GB memory). The job creates quite big .rwf files, so I split the .rwf file like: %rwf=/scratch/1,10GB,/scratch/2,10GB,/scratch/3,10GB (I also tried 16GB or 15GB instead of 10GB, but with the same result) Link 804 (transformation of the integrals), after creating the files: 10737418240 sep 18 12:43 /scratch/1.rwf 9288327168 sep 18 12:48 /scratch/2.rwf 0 sep 18 12:27 /scratch/3.rwf ends with the following error: (Enter /usr/local/g03/l804.exe) Closed-shell transformation, MDV= 157286400 ITran=5 ISComp=3. NSym= 4 Non-zero integrals 857477527 Number non-zero integrals in triangle 857477527 Number of non-zero integrals up to 514045306 NSym= 4 Non-zero integrals 857477527 Number non-zero integrals in triangle 857477527 Number of non-zero integrals up to 514045306 Semi-Direct transformation. ModeAB= 4 MOrb= 406 LenV= 143118181 LASXX= 857477527 LTotXX= 857477527 LenRXX= 857477527 LTotAB= 0 MaxLAS= -513817231 LenRXY= 0 NonZer= 1714955054 LenScr= -1 LnRSAI= -1046215052 LnScr1= 578161070 LExtra= 0 Total= 389423544 MaxDsk= -1 SrtSym= T ITran= 5 Internal consistency error detected in FileIO for unit 1 I= 5 J= 0. . The same happens if I decrease (or increase) the active space: the .rwf files get smaller (or bigger) but the job ens with the same error. Since this is my first serious SAC-CI calculation, I would be very grateful if someone could help me. Best regards Pablo -------------------------------------------------------------------------------- Pablo Vitoria Garcia Address: Dpto. Quimica Inorganica, Facultad de Ciencias Universidad del Pais Vasco (UPV/EHU) Apartado 644, E-48080 Bilbao SPAIN e-mail: qibvigap_at_lg.ehu.es Phone: +34 94 6012000 Ext. 5529 Fax: +34 94 4648500 --------------------------------------------------------------------------------