From chemistry-request@server.ccl.net Sat Oct 26 04:37:37 2002 Received: from century.fen.bilkent.edu.tr ([139.179.97.100]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g9Q8bZj29847 for ; Sat, 26 Oct 2002 04:37:35 -0400 Received: from localhost (d7992.dorm.bilkent.edu.tr [139.179.137.92]) by century.fen.bilkent.edu.tr (8.9.1/8.9.1) with ESMTP id LAA08880 for ; Sat, 26 Oct 2002 11:32:52 +0300 (EET DST) Date: Sat, 26 Oct 2002 11:37:33 +0300 Mime-Version: 1.0 (Apple Message framework v482) Content-Type: text/plain; charset=UTF-8; format=flowed Subject: error message in G98 From: Ulrike Salzner To: chemistry@ccl.net Message-Id: <2C40CAEC-E8BE-11D6-B983-00039377B832@fen.bilkent.edu.tr> X-Mailer: Apple Mail (2.482) Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id g9Q8bbj29850 Hello, can somebody explain the following error message in G98 to me? Two-electron integral symmetry is turned on. 1572 basis functions 2472 primitive gaussians 267 alpha electrons 267 beta electrons nuclear repulsion energy 7684.4047718364 Hartrees. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 57970 NPrTT= 161938 LenC2= 18539 LenP2D= 39068. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 Number of processors reduced to 1 by ecpmxn. NBasis= 1572 RedAO= T NBF= 562 224 224 562 NBsUse= 1572 1.00D-04 NBFU= 562 224 224 562 ShPair-MaxDen allocation failure: iend,mxcore= 1357032 1345944 Error termination via Lnk1e in /usr/g98/l303.exe. Job cpu time: 0 days 0 hours 8 minutes 48.8 seconds. File lengths (MBytes): RWF= 126 Int= 0 D2E= 0 Chk= 1 Scr= 1 As seen from the second and third line, it is a pretty big job. It is an attempted DFT B3P86 geometry optimization on a conjugated π-system with c2h symmetry that will have a very small <0.2 eV energy gap. Maybe this causes the problem. The computer is a dual processor 933MHz PC with 1 Gb of memory and about 16 Gb free disk space. Can somebody tell me how to get the job running? Thanks, Ulrike Salzner