2009 News

New VPAC User Community Mailing List and Software Updates

VPAC would like to announce an email list that VPAC users are welcome to join to form a user community who can swap tricks, tips and advice with their peers. You can join it via this web page: http://lists.vpac.org/cgi-bin/mailman/listinfo/users

GAUSSIAN 09
We are very happy to announce that we have the new version of Gaussian, G09, installed on Tango and ready to go. This is the first new version of Gaussian in many years.

You can find out what is new in G09 in this PDF on the Gaussian website here: http://www.gaussian.com/g_prod/g09.htm
You can also find the G09 user manual there at the following URL: http://www.gaussian.com/g_tech/g_ur/g09help.htm

Feedback we've had from Adrian Lam at Melbourne who was kind enough to do some testing for us (thanks!) is that it is faster than Gaussian 03 but you need to be aware that the way that calculations for IRC's has changed in this version (though still gives similar results).

Portland Group compilers v9.0 and GPUs
We have updated the Portland Group (PGI) compilers to v9.0 which now includes support for semi-automatic generation of CUDA code for nVidia GPUs to accelerate sections of your program.

You can read more about this on their website here: http://www.pgroup.com/resources/accel.htm
Once your code has compiled you will only be able to run itnon one of the GPU nodes which you have to select explicitly by selecting the queue called "gpu". You can also try the *experimental* CUDA port of the molecular dynamics program NAMD. There is more information on the VPAC website here: http://www.vpac.org/services/training/tutorials/namd_gpu

OpenFOAM 1.5
OpenFOAM is a CFD Toolbox & application which according to its website "can simulate anything from complex fluid flows involving chemical reactions, turbulence and heat transfer, to solid dynamics, electromagnetics and the pricing of financial options".
It is also open source under the GPL and so there are no licensing limitations on the number of users, unlike the other CFD applications available to users. There is a tutorial on using OpenFOAM on our website here: http://www.vpac.org/services/training/tutorials/openfoam

GCC 4.4.0
We have installed GCC 4.4.0 on Tango as it is a major release with a new optimiser architecture, support for OpenMP 3.0, more warnings and various language changes. It is not the default GCC version on Tango as it is much stricter on language syntax that the system version so to use it you load it into your environment with: module load gcc/4.4.0

There is more information on what has changed in 4.4.0 here: http://gcc.gnu.org/gcc-4.4/changes.html

Intel Compilers v11.1
We have updated the Intel compilers to version 11.1. They are provided only for those people who have code that will not compile with GCC or PGI compilers as tests by users seem to show that earlier versions produce code that runs slower than GCC on Tango. Note that this may not be true for your code, but you should always benchmark it against other compilers to make sure!

Octave 3.2.0
Octave is a numerical language based on the MATLAB syntax but implemented as an open source project.

You can read more about Octave here: http://www.gnu.org/software/octave/about.html

This version is a major release and you can read more about the changes here: http://www.gnu.org/software/octave/NEWS-3.2.html

R 2.9.1
R is a language and environment for statistical computing and graphics.

Version 2.9.1 is a bugfix release, the email announcing the release and changes is here: https://stat.ethz.ch/pipermail/r-announce/2009/000505.html

OpenMPI 1.3.3
A new version of OpenMPI was released two days ago and is now installed on Tango. It is a bugfix release and is now the default version for all users.

You can read more about what was fixed here: http://www.open-mpi.org/community/lists/announce/2009/07/0031.php