CCL:G: Question: Best combination of Linux OS & compiler for Gaussian03



I Have a cluster of Q6600 machines running on RHEL5, its very stable and Gaussian runs fine.




From: owner-chemistry ~ [mailto:owner-chemistry ~]
Sent: Thursday, October 04, 2007 8:36 AM
To: Sharifi, Yousef
Subject: CCL:G: Question: Best combination of Linux OS & compiler for Gaussian03


Dear Yangsoo,


Gaussian works fine with Suse 10, 10.1 and 10.2 SUSE is a very stable OS.





"Yangsoo Kim" <> wrote:

Sent to CCL by: Yangsoo Kim [vsmember]![]
Dear all,

It looks like the recommendation from Gaussian company is not fresh enough
for the Linux OS & compiler selection when a newer hardware system is used.
According to their website (, SuSE
Linux 9.0, 9.1, 9.2, 9.3; SuSE Linux Enter. Server 9 SP3; RedHat Enterprise
Linux 4 Update 2 should be used with the compiler version of Portland F77
6.1-1, while newer computer hardware (CPU, M/B...) is coming nearly every 6

It is, of course, understandable that Gaussian cannot update their test for
all the new computer specs. On the other hand, however, it is critical for
the end user to set up the fast and reliable system for running Gaussian.

For example, INTEL Core2Quad Q6600 on [GIGABYTE]GA-G33-DS3R system with
SATA2 HD that recently we purchased refused to install the old version of
SuSe that Gaussian recommend due to the lack of drivers.

My focus is how we could choose the most efficient (fast + stable) Linux OS
+ compiler for the newer hardware? More specifically, what OS & compiler
version should be used for the INTEL Core2Quad Q6600 on
[GIGABYTE]GA-G33-DS3R system? Should we use Portland F77 instead of Intel
compiler all the time, even if it is known that Intel hardware performance
enhances a lot when Intel compiler is used?

I believe Gaussian cannot test all the possible combinations of
hardware/OS/compiler, so it might be useful to setup a user report system
with a bench test problem on various different combination of
hardware/OS/compiler, if not already exist.

Any comment is greatly appreciated, and I'll summarize the answers on

Yangsoo Kim, Ph.D.




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