From owner-chemistry "-at-" ccl.net Fri May 12 00:33:01 2006 From: "Dr. Alexander Hofmann ah:chemie.hu-berlin.de" To: CCL Subject: CCL:G: Gaussian Segmentation Fault termination via Lnk1e in /opt/gaussian03/g03/l9999.exe Message-Id: <-31750-060511170851-27252-CvfYaKjXDQt5ufTCxTAHLA++server.ccl.net> X-Original-From: "Dr. Alexander Hofmann" Content-Disposition: inline Content-Type: text/plain; charset=us-ascii Date: Thu, 11 May 2006 20:36:40 +0200 Mime-Version: 1.0 Sent to CCL by: "Dr. Alexander Hofmann" [ah\a/chemie.hu-berlin.de] Hi there, this usally appears if your geometry does not converge within the (default) number of cycles. You should check the gradients and increase the maximum number of optimization steps. The default depends somehow on the number of atoms and is for small systems rather small. I've seen sth. around 20 cycles. Hth alex On Thu, May 11, 2006 at 10:40:56AM -0400, Roger Kevin Robinson r.robinson(!)imperial.ac.uk wrote: > Sent to CCL by: Roger Kevin Robinson [r.robinson]|[imperial.ac.uk] > Hi, > > I keep getting segmentation faults with gaussian. Its on TS jobs and > some G3B3 calculations. Its when the program is passed to l9999.exe > deireclty after a quote. > > Im pretty sure the complilation is sound. > > this is the error in the shell > > **** Segmentation fault! Fault address: 0x3ec00003bb5 > > Fault address is 4312054295477 bytes above the nearest valid > mapping boundary, which is at 0x5895000. > > You can obtain a view of your program's memory map at > the time of the crash by rerunning with the F90_DUMP_MAP > environment variable set to a non-empty string. > > and this in the shell > > UPON WHICH ONE COULD HAVE BUILT. -- A.EINSTEIN > Error termination request processed by link 9999. > Error termination via Lnk1e in /opt/gaussian03/g03/l9999.exe at Thu May > 11 13:35:32 2006. > Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. > File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 10 > Scr= > > I've tried uping the memory using 1 processor uptime the size of the > scratch directory. > > I cant even do the TS job example from > > Exploring chemistry with electronic structure methods 2ed. - Foresman, > Frisch > > I've ran plenty of other G3B3 jobs with out error it mainly seems to be > a fault locating Transistion States. > > Any ideas ? > > Thanks Roger> > > -- Dr. Alexander Hofmann Humboldt-Universitaet zu Berlin Institut fuer Chemie Arbeitsgruppe Quantenchemie Post: Unter den Linden 6 10099 Berlin Visitors: Brook-Taylor-Strasse 2 12489 Berlin ah^chemie.hu-berlin.de Tel.: +49-30-2093-7138 Fax.: +49-30-2093-7136 http://www.chemie.hu-berlin.de/ag_sauer/index.html PGP-Key: wwwkeys.de.pgp.net ID: D9D62D35