Subject: Gaussian Makefile Policy.

From: "Ha-Yeon Cheong" <[email-masked]>
Date: Thu, 13 Dec 2001 01:54:59 -0500 (EST)

Dear CCL community,

I just have a couple questions regarding this argument, if somebody would 
like to spend 2 minutes to write out the response.

1) Why bother have the source code available to the general user if 
your're not going to support 'any' variations on the makefile? NOT 
sourcecode, the makefile.
2) Is there a concern as to whether the other compilers, namely Intel 
Fortran Compilers and Absoft Fortran Compilers are not up to standard and 
prone to irregular mathematical errors? I think they'd have some very 
interesting things to say about such suggestions.
3) If as somebody mentioned, that support is something to be purchased 
> from Gaussian Inc. as a separate service, then isn't it unfair to suggest 
that nobody is allowed to help you out? Yes, there is the classic argument 
of if you can't do it, don't buy it. But rather on the contrary, because 
Gaussian98 is such a massive program, trying to figure out what went wrong 
is extremely difficult even for an experienced programmer.
4) Gaussian Inc. hasn't updated any of its specs yet. The BLAS library is 
optimized for the Pentium Pro (this library in itself hasn't been 
updated in a long time) and the recommended compiler is gcc 2.7~ up 
(regardless of the issue that gcc 2.95.3 has severe problems and that 
gcc 3.0~ gives rather slow performance). Wouldn't Gaussian and the whole 
Chemistry community benefit tremendously from a newly optimized and 
configured Makefile that uses the better ATLAS BLAS libraries and 
supposedly better performing Intel and Absoft compilers?

I don't mean to bash Gaussian. I've used Gaussian for most of my work and 
probably will continue to do so. It's as David Young puts it, "a 
monolithic" package.

But I cannot understand why Gaussian Inc. is so abjectly refusing to 
cooperate in any way. Technically speaking, Gaussian can only benefit 
> from the additional optimizations and work people do.

Yes, Gaussian Inc. gets the blame for faulty results people are getting 
> from tampered Source Code or changed Makefile. But they also get the 
recognition when it performs exceptionally or adequately. You cannot 
objectively say that Gaussian only gets the short end of the stick.

And if Gaussian Inc. truly says that they work with academic groups to 
improve their products, why isn't such things as this makefile changeover 
and additional optimizations from certain groups completely ignored or 
restricted? It seems to me that this would be the easiest thing that you 
can do to show the Chemistry and CCL community to show that you are 
indeed in this business to make money AND to satisfy customers.

I don't mean to add the fuel to the e-mail debate, but truth be told, 
there is gold mine here in store for Gaussian. And they don't even have to 
move a finger, and they're shoving it away because of past ghosts. It may 
be cheasy, but if you only consider things that can go wrong when 
programming software, you shouldn't sell it in the first place.

Yours,
Ha-Yeon Cheong

-- 
Ha-Yeon Cheong
Intern
Chemistry Department
Bowdoin College

Tel: 207-725-3840
Ext: 3840
Cell: 617-851-2825