Table of Contents
| Mid Year MAS Call | A call for applications to the Merit Allocation Scheme for NEW projects for compute time from 1 July to 31 December is now open. (Existing project holders may not apply for extra projects). Information on the Merit Scheme and how to submit applications is at http://nf.apac.edu.au/accounts/MAS.php. Applications close on 16 June 2006. Please distribute this information to colleagues in your area. |
| Upgrades to the SGI Altix Cluster, AC |
The SGI Altix will be increased in capacity with an additional
256 processors. A small number of these new nodes
will be configured into nodes with larger number of processor (64 cpus).
This will allow larger OpenMP jobs to be run.
The system will also gain an extra 2 Terabytes of memory. This will double the memory on many nodes to 128 GBytes and on some nodes this will increase the memory to 384 Gbytes. The additional capacity of the SGI system will allow the MAC to allocate time for new projects. Remaining computational capacity will also be available for existing projects as bonus time. |
| Supporting Data Projects |
In response to the needs of Data Intensive projects and the increased
emphasis on data management, the
APAC-NF
Data Intensive project is being broadened to cover a wider selection
of data projects.
The infrastructure to support the work is being provided by expanded functionality of the MDSS (Mass Data Storage System). This includes scope for more on-line fast disk (which is then connected to tape via the HSM), relational database support, fast access interfaces for data transfers, and specialised data access interfaces (eg specialised web portals) for managing project data. As part of this infrastructure a cluster of database servers (initially PostgreSQL and MySQL) have already been installed. This infrastructure will also incorprate inclusions for a future cluster of nodes dedicated to data analysis. These nodes will be closely connected to the datasets for specialised data manipulation. This will largely be used for batch oriented data analysis, but may also be available for on-line fast queries. To help with this planning exercise, please register your expression of interest in these resources by emailing help@nf.apac.edu.au, outlining your interest and your needs. |
| Software update |
New software is continually being added to the AC. Details on using software is
given at
http://nf.apac.edu.au/facilities/software/ Some packages have restricted access and these are marked accordingly and information given on the software web page. Users are informed of new installations or updates in the message of the day at login. Requests for new packages or updates can be made using the software request form. |
| WIEN2K and CPMD | The DFT codes WIEN2K and CPMD have both been ported to the AC system. Details for how to use the codes are available on our software web page http://nf.apac.edu.au/facilities/software. If you have an interest in using these codes please contact us and verify that you have been confirmed as valid license holders from WIEN2K or CMPD. |
| Molcas-6 |
A software request has come in for the Molcas Quantum Chemistry Software Package. MOLCAS is an ab initio quantum chemistry software package which specializes in CASSCF, RASSCF and CASPT2 methodologies. It is currently one of the very few quantum chemistry programs in existence which offer the capacity to perform CASPT2 geometry optimizations in excited states using analytical gradient techniques. It is also capable of performing truly multi-state CASPT2 calculations (of the 'diagonalize-perturb-diagonalize' variety) which are capable of describing excited state potential surfaces in the vicinity of conical intersection seams. Any research group which performs ab initio calculations to determine excited state geometries, energies and properties would be interested in this software. The ability to perform excited state CASPT2 geometry optimizations and multi-state CASPT2 would make the software particularly useful for research groups studying nonadiabatic excited-state phenomena. If you think you would seriously consider using Molcas please contact us giving details of the intended research and an estimate of the amount of computer time that will be used with the package. |
| Q-Chem |
A software request has also come in for the Q-Chem Quantum Chemistry Software Package. Q-Chem is a modern quantum chemistry package that is particularly well-suited to large molecular systems. It was the first such package to make linear-scaling DFT calculations available to non- specialists and the newest version, Q-Chem 3.0, extends these capabilities to several other methods. The package can perform local electron correlation calculations and the RI-MP2 method is up to 10 times faster than conventional MP2. Other new features in Q-Chem 3.0 include the calculation of a number of new coupled-cluster models, anharmonic frequencies, linear-scaling NMR chemical shifts, spin-flip excited states, intracules, the SS(V)PE solvation model, and the Fourier Transform Coulomb method. A full list of features can be found at the Q-Chem website. If you think you would seriously consider using Q-Chem please contact us giving details of the intended research and an estimate of the amount of computer time that will be used with the package. |
| Portals to software packages | As part of the APAC Grid program portals are being developed for several applications. The details of the portals will be included on the relevant software pages. http://nf.apac.edu.au/facilities/software. Some of these applications are still in early development, however if you have an interest please contact us for assistance. |
| APAC Courses |
Staff of the APAC National Facility provide a range of training courses on using the
National Facility machines and programming techniques.
The full list is given on the
training web page. These courses have
been updated to be relevant to the Altix Cluster and several of them
have been held recently at ANU and iVec.
If you would like any of these courses given at a different partner site please contact us and it can be arranged. As these are hands-on courses we ask that a representative from the site arranges for access to a computer teaching lab with web access and a method of obtaining secure shell logins to the AC. |
| Staff updates APAC National Facility |
There have been several staff changes at the APAC National Facility.
Dr Ben Evans is acting head of the National Facility while Dr Bob Gingold is on long service leave. Ben is also managing the Data Grid infratsructure program as part of the APAC Grid program. Dr Margaret Kahn has taken over from Ben in leading the Computational Tools and Techniques program. Dr Jay Larson has joined us from the Argonne National Laboratory. He has extensive experience in supporting and developing code for large coupled climate and weather forecasting models. |