From chemistry-request -x- at -x- server.ccl.net Thu Nov 29 09:22:34 2001
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Date: Thu, 29 Nov 2001 09:22:08 -0500
From: Serguei Patchkovskii <ps |-at-| ned1.sims.nrc.ca>
Reply-To: Serguei.Patchkovskii $#at#$ nrc.ca
To: =?iso-8859-1?Q?Jes=FAs_Rodr=EDguez_Otero?= <qftjesus#* at *#usc.es>
cc: chemistry;at;ccl.net
Subject: Re: CCL:CADPAC for Linux
In-Reply-To: <000c01c17831$fe4d6460$9a4a90c1;at;usc.es>
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On Wed, 28 Nov 2001, [iso-8859-1] Jesús Rodríguez Otero wrote:
> Also, I compiled CADPAC with compaq fortran for alpha under Linux, but
> when I try to calculate polarisabilituies, the program crashes, with the
> following message:

[snip]

> forrtl: error (65): floating invalid

This looks familiar. Try recompiling -everything- (that means literally
everything - including all floating-point libraries you link against,
including vendor-supplied libraries) using "-mieee" option with GNU 
compilers, and "-fpe3" option with Compaq compilers (if you use them - 
which is a good idea in any case).

If you are feeling adventurous, you may wish to recompile your cadpac
binary with debugging turned on, and track down the offending routine.
You can then recompiler just that routine. However, there is no guarantee
that the error won't show up in a different place.

Unfortunately, this will incur a significant performance loss. If you
were running Tru64 Unix, using "-fpe1" option would have had a similar
effect, at a lower performance cost. Unfortunately, it is not available
under Linux.

Regards,

Serguei

---
Dr. Serguei Patchkovskii

Tel: +1-(613)-991-2719
Fax: +1-(613)-947-2838
E-mail: Serguei.Patchkovskii(+ at +)nrc.ca

Research Council Officer
Theory and Computation Group
Steacie Institute for Molecular Sciences
National Research Council Canada
Room 2158, 100 Sussex Drive
Ottawa, Ontario
K1A 0R6 Canada