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

 Sent to CCL by: Konstantin Kudin [konstantin_kudin*]
  Dear Yangsoo,
  The recommended configurations exist such that when (and if) you
 report a bug, it is possible to provide meaningful support. Basically,
 one can re-run your test on a very similar setup, and tell you where
 the problem is, and perhaps even how to fix it.
  Having said that, any reasonable configuration usually works fine with
 decent probability. However, if problems appear, you would be on your
 own. Do you really want these potential headaches in exchange for, say,
 5% speed increase with the newer versions of things?
  If you do choose to proceed, the overall sequence of the modules to
 keep in mind is :
  OS -> compiler -> Gaussian
  Specifically, a given compiler has to support your particular OS with
 its versions of the system libraries. Then Gaussian Makefile needs to
 have a proper setup for this compiler, since from version to version
 things change a bit here and there. This is why Intel compiler is not
 so easy to start using, one would have to rewrite a few keywords in the
 Makefile in order to just compile it. And we are not talking about
 successfully running any tests yet!
  With newer versions of PGI one might has to adjust the Makefile as
 well, since compilers evolve.
  Unless there is a desire to do this, it is better to stick to
 something supported. Still, you can always pick any linux you want, and
 install the latest PGI. If it does not compile, downgrade PGI till it
 works. Usually minor PGI sub-releases of recommended PGI version should
 work fine. Then run tests, see if they are OK. If so, congratulations,
 your version *most likely* will work just fine!
  I hope this explains the overall picture to some extent.
 --- "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
 > month.
 > 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
 > request.
 > Yangsoo Kim, Ph.D.
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