Subject: Using CADPAC6 on a DEC Alpha

From: amara <[email-masked]>
Date: Mon, 17 Feb 1997 10:19:06 +0100

I've been trying to use CADPAC6 on a DEC Alpha and I am 
having problems with a system of 30 atoms (2 transition metals).
I don't get convergence after 100 steps while it converges
on an SGI machine. Moreover, I cannot use the restart
option on the DEC, if I do I get: "floating ... dividing
by 0" while this is not a problem on the SGI. Changing the basis 
set does not help.

Does anybody know of any problems with compiling CADPAC6
on a DEC Alpha?

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Patricia Amara      E-Mail: [email-masked]
Laboratoire de Dynamique Moleculaire   Tel.: +33-4.76.88.95.72
Institut de Biologie Structurale 
38027 Grenoble Cedex 1, France
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From: A J Turner <[email-masked]>
Date: Mon, 17 Feb 1997 11:12:37 +0000 (GMT)

Hi!

I use cadpac6 on the dec alpha a lot.  I get similar problems with it!
The restart would appear to work though.  I think that there is a problem
with the optimiser (f77 optimiser). 

At some point I mean to go through and sort out exactly what it is, maybe
a reacompile with the scf routines with low or zero optimisation might
reviel the problem.

Bets iwhses

Alex

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|Alexander J Turner         [email-masked]                  |
|Post Graduate              |http://www.bath.ac.uk/~chpajt/home.html|
|School of Chemistry        |+144 1225 8262826 ext 5137             |
|University of Bath         |                                       |
|Bath, Avon, U.K.           |Field: QM/MM modeling                  |
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