AMBER Archive (2002)

Subject: Re: RESP gaussian job crashing

From: David Smith (
Date: Fri Oct 04 2002 - 07:08:53 CDT


> >Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07
> >Number of steps in this run= 306 maximum allowed number of steps= 306.
> >Optmz4 allocation failure: iend,mxcore= 10467467 6291456
> >Error termination via Lnk1e in /usr/local/fbscapp/g98_A11.3/g98/l103.exe.
> >Job cpu time: 0 days 0 hours 0 minutes 2.2 seconds.
> >File lengths (MBytes): RWF= 38 Int= 0 D2E= 0 Chk= 1 Scr= 1

The problem is not the starting structure nor the number of steps
already taken (zero at this stage). Here you didn't even get past Link
103 which is the initialization of the optimization (note cpu of only 2
seconds). Although I've never seen this actual message before, it looks
like you are unable to get the memory to calculate the gradients.

This is quite strange as you say that you got another job to work (could
be a smaller system?). Was this on the same machine ? How much memory do
you have ? You could try adding a %mem=8000000 (64Mb) or something
equally appropriate at the beginning of the .com file to see if this

Otherwise you could send me the gaussian files and I could take a look
(it helps if you start the command line with #p instead of just # as
this gives more information as to whats happening at the OS level).

Good luck.

Dr. David Smith
Department of Chemistry
Ludwig Maximilians University
Butenandt-Str. 5-13, D-81377 Munich
Tel.: +49 (0)89 2180 7740
Fax.: +49 (0)89 2180 7738