National Computational Infrastructure
NCI National Facility
Newsletter October 2003

Table of Contents

Discontinuing telnet The use of telnet to access the National Facility machines is to be disabled to enhance security. Users are encouraged to use secure shell, ssh instead. Recent users of telnet will be contacted directly and offered advice on migrating to ssh. The telnet services will be turned off during Nov 2003. Details on installing ssh for different operating systems are given at http://nf.apac.edu.au/facilities/software/ssh.php.

On a Unix host it may be as simple as changing from using telnet sc.apac.edu.au to ssh userid@sc.apac.edu.au where userid is your APAC username of the form abc123.

The use of FTP is also under investigation as it has similar security implications. The performance of alternative file transfer mechanisms is being investigated.

Parallel file system A new parallel filesystem has recently been added to the National Facility AlphaServer SC. /pfs is a 1.7TB striped mirrored (RAID0+1) filesystem configured specifically to support the IO needs of large parallel jobs. Parallel IO rates of up to 250MB/s have been achieved in configuration tests. /pfs offers the advantages of increased size and RAID reliability over our original 0.8TB parallel filesystem, /fast (/fast is being maintained). Contact help@nf.apac.edu.au to discuss your needs if you believe you can make use of either of these filesystems.
Call for MAS applications The call for applications to the Merit Allocation Scheme for grants for Jan-Dec 2004 closes on Nov 12. This includes applications for continuing projects as well as for new projects.
APAC National Facility at conferences The National Facility booth at the recent APAC'03 conference featured a "User Showcase" of stereo 3D animations. This rear projection system was constructed by ANUSF Vizlab to stream uncompressed 1024x768 movies into two DLP projectors with coaligned outputs that are polarized for left and right eye viewing. When viewed with appropriate polarized glasses, the result is high-resolution movies in compelling 3D. The entire stereo kiosk was shaded by a surrounding black cover finished in APAC orange trim. Stereo camera views of the exhibition hall were also displayed on the projection screen. Many thanks to Andrew Rohl (Western Australia), Jason Roberts (Tasmania) and Geoff Bicknell (ACT) for supplying data for visualization. The booth will now head to Phoenix for the upcoming SC 2003 Conference.

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Preliminary announcement of Gaussian Workshop Australia's first Gaussian Workshop is being planned for June 2004 and is to be held in Sydney. The workshop follows a format of morning lectures, afternoon hands-on sessions where problems can be discussed with the presenting staff and an accompanying poster session to showcase participant's research. This poster session can be upgraded to a symposium if there is sufficient interest.

It is expected that the presenters will be Dr Doug Fox, Dr Mike Frisch, Professor Berny Schlegel and Professor George Petersson.

Details will appear on the Gaussian website as they are finalised.

Parallel chemistry jobs There has been a marked increase in users running multi-cpu (usually 4 cpu) chemistry jobs lately. Users are reminded that parallel jobs should only be run if they can make effective use of the cpus allocated to the job. In particular, there is little point in using multiple cpus for jobs which are predominantly IO bound. Jobs which do not achieve reasonable cpu usage are likely to be terminated.
Recent software acquisitions and updates There have been several updates to software packages on the system. (Software available is listed here.) Remember to set the PBS software flag for your package to ensure that the package is available when your job runs on a node. The PBS software keyword flag is listed for each package under the appropriate software web page.

  • The Globus Toolkit, Globus 2.4.3, has been installed on the Linux cluster, LC. To use Globus to develop a grid application you will need to have an account on the system through one of the standard accounting mechanisms. Contact help@nf.apac.edu.au for further assistance in setting up your account for Globus access.
  • The MSI parallel program CASTEP is being trialled on the SC. CASTEP uses density functional theory and may be of interest to VASP or ADF users. Please contact help@nf.apac.edu.au if you are interested in evaluating the product.
  • Totalview is now version 6.3 on the SC. A temporary installation is being trialled on the LC.
  • New software packages include parallel NAMD on the SC and GAMESS and Houdini rendering software on the LC. Several bioinformatics codes including BLAST have been installed. CHARMM has been modified to address some bugs. The Nimrod software for parametric searches has been installed.
  • Packages that have been updated on both SC and LC include MOPAC, NetCDF, Fluent, IDL 6.0, Mathematica 5.0 and Python 2.3.
Computational tools and techniques In the next stage of APAC, the Computational Tools and Techniques (CT&T) program will have experienced staff at both the ANU and other APAC partner sites to provide special assistance to projects active on the APAC and partner systems.

The kinds of tools and techniques that will be considered for the CT&T program include:

  • Tools to improve the performance and parallelization of codes.
  • Mechanisms for checkpoint/restart and increased robustness of codes.
  • Dissemination and development of data standards.
  • Management and special assistance of large scale parallel jobs.
  • Porting some available debugging and analysis utilities for conformity over systems.
  • Porting and optimising heavily used applications with algorithm development where appropriate.
  • Libraries for mesh generation and solvers.
  • Performance comparisons of libraries and heavily used packages.
  • Tools for computational steering and visualisation.

To assist in planning the CT&T program, we are interested in receiving proposals from principal investigators who require special assistance with complex or ambitious computational projects involving the kinds of topics mentioned above.

Expressions of interest should be sent to ctt@nf.apac.edu.au

What does the Top 500 mean? The TOP500 project was started in 1993 to provide a reliable basis for tracking and detecting trends in high-performance computing. Twice a year, a list of the sites operating the 500 most powerful computer systems is assembled and released. The best performance on the Linpack benchmark is used as performance measure for ranking the computer systems. The list contains a variety of information including the system specifications and its major application areas.

Ranking in the Top500 is frequently used as a measure of speed of a computing resource but what does the ranking really mean to the general user? Does a high ranking on the Top500 imply that a system is going to perform well on all applications? For further discussion on this follow the link.

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