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
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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


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)
11.45CPMD (A Curioni, IBM)
12.45Lunch Break (offsite)
13.50VASP (D Alfe, UCL)
14.50HPCx-specific optimizations: VASP (K d'Mellow, HPCx)
15.30Discussion (lead by M Plummer and I J Bush) Topics include (for example): massive parallelism, new technology, e-science, user queries.


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

Related Links


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 should be made directly to our Conference Administrator.



This event is hosted by eSI in assocaition with the following organisations:
  EPCC     HPCx       
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