Subject: Compiling g98 A11 with ATLAS, Addendum

From: "Georg Schmeer" <[email-masked]>
Date: Mon, 6 May 2002 10:14:21 +0200

Dear All,
on Friday evening, May 3, I must be too tired to do correct 
calculations and therefore I have to apologize for the faulty 
information about the acceleration of gaussian98 using the ATLAS 
library. After performing correct calculations of the test-file 
test429.com I can say that the gain in cpu-time is about 5 to 20%  - 
and not 400% as I wrote.
Nevertheless I mean that the use of ATLAS as linear algebra package 
for Gaussian98 is recommended.
Sincerely yours

Georg Schmeer
Prof. Dr. Georg Schmeer
Institut fuer Physikalische und Theoretische Chemie
Universitaet Regensburg
D-93040 Regensburg
[email-masked]
Tel: 0941-943-4745
Fax: 0941-943-1690

---

From: Mathias Weigt <[email-masked]>
Date: Mon, 6 May 2002 15:40:03 +0200

On Monday 06 May 2002 10:14, Georg Schmeer wrote:
> test429.com I can say that the gain in cpu-time is about 5 to 20% 
> - and not 400% as I wrote.

Here is a good site for compiling instruction with ATLAS:
http://quanta.synchem.kyoto-u.ac.jp/~maho/Computer/quantum_chemistry/Gaussian98_linux_ifc_e.html

It is not for the Portland Group Compiler but for Intel ifc.

-- 
Mathias Weigt