Subject: Problem with Gaussian98 and duals

From: Ewald Pauwels <[email-masked]>
Date: Thu, 12 Sep 2002 11:05:05 +0200

Hello,

We have encountered some very weird problems with the Gaussian 98 
software, and I would like to know if anybody else has had similar 
problems (and possible work-arounds).

At our laboratory we run gaussian mainly on dual-processor linux 
computers (we do not perform parallel calculations with Linda, however). 
On several of our duals, we have noticed that G98 aborts simple geometry 
optimisation jobs after about 6 hours. It basically just stops in the 
SCF-procedure and does not report any error-messages. The weird part is 
that the same job runs perfectly on other duals, with exactly the same 
hardware and software configuration! We have solved this problem for 
some of our machines by replacing the motherboard, which is apparently 
causing these (seemingly random) aborts. However, we do not have a clue 
what the exact problem is with these motherboards (try explaining this 
to your vendor). On the other hand, ADF runs fine on these machines, so 
my guess is that it has something to do with Gaussian conflicting with 
some motherboard-problem.

Many thanks for any help or comments on this matter.

Sincerely,
Ewald Pauwels
Laboratory of Theoretical Physics
Ghent University
[email-masked]