HPCx Workshop on Ab-initio Plane-wave Materials Science Codes in HPC

03 October, 2006 10:00 AM - 04:00 PM

e-Science Institute, 15 South College Street, Edinburgh

Organiser: Martin Plummer
e-Science Institute Logo
 
 

Any slides or other material generated as a result of this event can be found at: www.nesc.ac.uk/action/esi/contribution.cfm?Title=711

A mixture of presentations, Q/A and general discussion plus a practical session on the current and future state and practice of high performance computational ab-initio materials science codes based on plane-wave expansions (science, serial and parallel performance, optimization and modernization).

Plane-wave codes (such as CASTEP, VASP and CPMD) are at the cutting edge of computational materials science and represent a substantial fraction of the use of HPCx, the UK national academic high performance resource. The event is being organized by CCLRC Daresbury Laboratory as a companion/satellite to the HPCx Annual Seminar to be held at eSI on 4th October 2006.

Target Audience

This workshop is intended for users of plane-wave codes on HPCx and other large platforms

Programme

This event is provisionally scheduled to start at 10:00 and close at 16:00 on Tuesday 03 October 2006.

10.00Welcome and introduction: common features of plane wave codes (M Plummer, HPCx)
10.10CASTEP (M Probert, York)
11.10HPCx-specific optimizations: CASTEP (M Plummer, HPCx)
11.30Coffee/tea
11.45CPMD (A Curioni, IBM)
12.45Lunch Break (offsite)
13.50VASP (D Alfe, UCL)
14.50HPCx-specific optimizations: VASP (K d'Mellow, HPCx)
15.10Tea/coffee
15.30Discussion (lead by M Plummer and I J Bush) Topics include (for example): massive parallelism, new technology, e-science, user queries.

Registration

Registration for this event is now closed. To enquire about an application or to cancel a previous application please contact NeSC Administration.

Related Links

http://www.hpcx.ac.uk/

Important Dates

10 Aug - Registration Opens
26 Sep - Registration Deadline
26 Sep - Date we will respond to your application by (Please note this is the latest date we will respond to your application. It is normal policy for us to respond within 5 working days where possible.)
03 Oct - Event Starts at 10:00hrs

Enquiries

Enquiries should be made directly to our Conference Administrator.

http://www.esi.ac.uk

 

This event is hosted by eSI in assocaition with the following organisations:
  EPCC     HPCx       
 
This is an archived website, preserved and hosted by the School of Physics and Astronomy at the University of Edinburgh. The School of Physics and Astronomy takes no responsibility for the content, accuracy or freshness of this website. Please email webmaster [at] ph [dot] ed [dot] ac [dot] uk for enquiries about this archive.