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User Mailing

ICHEC Mail #45

Posted: 2010-04-30

Dear ICHEC users,

1. Quantum ESPRESSO Workshop
2. ISC 2010
3. Updated AUP
4. 2009 Annual Review contributions
5. External Access programmes
6. 3D visualisation service / National Hub for High-Performance Computing
7. Notification of positions opening soon for GPGPU Computing (PRACE project, starting 1st July 2010)
8. Support for the engineering community
9. Reporting publications

1 Quantum ESPRESSO Workshop
Dear students, researchers,

This is a reminder that ICHEC and Tyndall are organising a workshop from 14th to 18th June in the Tyndall National Institute on the use of Quantum ESPRESSO (QE) for electronic structure calculations. Quantum ESPRESSO (www.quantum-espresso.org) is an integrated suite of computer codes for modeling material at the nanoscale. Its growing popularity is due in part to its high scalability (users regularly scale up QE codes to several hundreds of cores and sometimes a few thousand cores) as well as its flexibility in addressing a wide range of problems in materials science (for details of the codes applications see http://www.quantum-espresso.org/whatcanqedo.php).

Full details of the workshop can be found on the ICHEC web site . The registration deadline has been extended to 16th May as the method of payment for the registration fee is still being finalised but will be in place shortly. The registration fee has been set at EUR40 for students and EUR70 for everyone else. Please note that registrants are responsible for all costs involved in attending this workshop (e.g. registration fee, travel, subsistence and accommodation); funding is not available for attendees of this event. For accommodation, please refer to http://www.tyndall.ie/contact/accommodation/ for a list of suitable hotels/guest houses.

The full programme for this event, along with abstracts for the topics to be covered, has also been updated and available on the web site. The series of lectures/tutorials will be delivered by a world-class scientist team of QE experts and developers. Topics at the workshop cover a range of contemporary QE applications, from simple electronic structure calculations, equilibrium structure and reaction paths search, to the most sophisticated theoretical spectroscopies such as nuclear magnetic resonance (NMR), electron paramagnetic resonance (EPR), optical absorption, Raman and scanning tunnel microscopy, etc.

If you have any other queries with regards to this workshop, please contact Ivan Girotto (

The workshop is supported by INSPIRE, NVIDIA and CAPS Enterprise.



Girotto Ivan -

ICHEC - Computational Group -

2 ISC 2010
The 25th International Supercomputing Conference, ISC'10, will be held from May 30th to June 3rd in Hamburg, Germany. It will feature 200 world leading speakers and 140 exhibitors discussing every aspect of supercomputing, networking and storage.

This year ICHEC is pleased to be an exhibitor, promoting its work and the work of our users to the international community. ICHEC staff will be at booth no. 115 of the exhibition venue.

More information about this conference is available at the ISC'10 web site.

3 Updated AUP
The ICHEC Acceptable Usage Policy has been updated slightly and version 1.2 is now online at http://www.ichec.ie/about_us/aup. No major changes have been made but the section on backups has been made more clear and should be reviewed by users. Also, a new section on Acknowledgement has been added.

4 2009 Annual Review contributions
ICHEC is currently compiling its annual review for 2009. All class A & B project holders whose projects were active in 2009 have been contacted and asked to kindly contribute a modest amount of material. We would like to remind project PIs that the return date for this material is May 6th. This review plays an important role in ICHEC's promotional activity. Amongst others it is seen by funding and research agencies both here and abroad. Under current circumstances it is increasingly important that the user community use this opportunity to present its work in the best possible light. If you have any questions regarding the review please contact info@ichec.ie

5 External Access programmes
Exploiting the possibilities of external access programmes such as PRACE and DECI are an opportunity to get access to some of the world's largest HPC systems. ICHEC has assisted numerous users in the preparation of applications for such programmes and will be happy to help should you be interested. It is our policy to offer assistance to users who secure time outside Ireland as we do on our own systems in so far as is possible.

The US Dept. of Energy INCITE 2011 call is open until June 30th. In 2010, 69 projects were awarded nearly 1.6 billion processor hours, with an average allocation of 23 million hours. Applicants can request allocations for 1 to 3 years. See http://hpc.science.doe.gov/ for more information.

The European PRACE organisation is due to announce details of very large scale production access calls shortly. It is likely that the application window for the first call will be quite short.

6 3D visualisation service / National Hub for High-Performance Computing
Whether your group has new members who would like to familiarise themselves with HPC methodologies and ICHEC's systems, or whether you are a seasoned HPC developer, you may be interested in visiting the National Hub for High-Performance Computing in Grand Canal Quay. All are welcome to visit our offices in Dublin where visitor workstations are available and advice is nearby.

The immersive visualisation suite is now commissioned with 3D projection and motion tracking. It is available as a service to all our users, with ICHEC staff providing assistance with any custom development work that may be required. If you would like a demonstration you are welcome to visit the Hub on Grand Canal quay.

7 Notification of positions opening soon for GPGPU Computing (PRACE project, starting 1st July 2010)
ICHEC is glad to announce that we expect to open a number of Computational Scientist positions in the field of GPGPU Computing and Capability Computing very shortly. These positions will be funded as part of the EC FP7 Partnership for Advanced Computing in Europe (PRACE) project. While the positions will only be advertised in May/June, we would invite anyone thinking of making a career in either GPGPU Computing or Capability Computing to register their interest so that they can be notified when the positions become available.

8 Support for the engineering community
ICHEC is very pleased to be able to offer an improved level of support to our engineering users. Dr. Ruairi Nestor has joined us a Computational Scientist, his background is in mechanical engineering and CFD in particular. Feel free to contact Ruairi to discuss using ICHEC's facilities for engineering orientated research. See here for contact details.

ICHEC has recently increased the number of available license tokens for key engineering packages and now provides access to Fluent. See here for details.

9 Reporting publications

If you have acknowledged ICHEC in a publication as per our FAQ, we ask that you please let us know. Following recent changes to the Science Council review procedures, publications resulting from previous work which used ICHEC resources will form part of the material taken into account.


Previous User Mailings can be found at http://www.ichec.ie/newsletters

Niall Wilson
ICHEC Systems

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