From owner-chemistry@ccl.net Tue Mar 24 07:31:00 2009 From: "Barbara Jagoda-Cwiklik barbara^fh.huji.ac.il" To: CCL Subject: CCL:G: about l502.exe error Message-Id: <-38917-090324072450-6999-CHX/7O48sygNDgN7PGo5Bg{:}server.ccl.net> X-Original-From: Barbara Jagoda-Cwiklik Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1 Date: Tue, 24 Mar 2009 13:18:01 +0200 MIME-Version: 1.0 Sent to CCL by: Barbara Jagoda-Cwiklik [barbara^fh.huji.ac.il] On Mon, Mar 23, 2009 at 10:41 PM, gungun lin lingungun*|*163.com wrote: > > Sent to CCL by: "gungun lin" [lingungun##163.com] > Hi, all: > i have solved the problem l103.exe error with the suggestions by Ol Ga and Denis. > but now i have faced a new problem which obsessed me a whole day. > > Cycle 1 Pass 1 IDiag 1: > FoFCou: FMM=T IPFlag= 0 FMFlag= 990000 FMFlg1= 4097 > NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T. > Symmetry not used in FoFCou. > FMM levels: 4 Number of levels for PrismC: 2 > RepCel: MaxNCR= 5 NClRep= 5 NMtPBC= 5. > Spurious integrated density or basis function: > NE= 78 NElCor= 0 El error=1.98D-01 rel=2.54D-03 Tolerance=1.00D-03 > Shell 18 absolute error=3.64D-02 Tolerance=1.20D-02 > Shell 3 signed error=3.06D-02 Tolerance=1.00D-01 > Inaccurate quadrature in CalDSu. > Error termination via Lnk1e in C:\G03W\l502.exe at Mon Mar 23 21:33:27 2009. > Job cpu time: 0 days 0 hours 11 minutes 48.0 seconds. > File lengths (MBytes): RWF= 265 Int= 0 D2E= 0 Chk= 1 Scr= 1 > --------------------------------------------------------- > > > your suggestions will be appreciated! thanks a lot! > Dear Lin Gungun, You might have seen this page already, but maybe some solutions will be useful to you: http://people.uleth.ca/~stacey.wetmore/errors.html Good luck, Basia -- Barbara Jagoda-Cwiklik, Ph.D The Fritz Haber Research Center for Molecular Dynamics Institute of Chemistry The Hebrew University of Jerusalem Jerusalem, ISRAEL e-mail: barbara##fh.huji.ac.il