News from the High Performance Systems Group

High Performance Systems Group

Congratulations to Dave Cable who became head of the High Performance Systems group at the beginning of May. The Systems team has now been combined with the Partner Support team to become the High Performance Systems Group. Dave can now be found in A11 and Don Parkin has also moved to A13.

Status Report During May, 377 tickets were created and 33 new Users, 56 new Group ID’s, 4 new Projects and 10 new Groups were created. The Hartree Helpdesk answered at least 14 tickets every working day.

The next scheduled maintenance session on Hartree Systems will be Thursday 13th June. In order to resolve some bugs in LoadLeveller, the BGAS rack will be taken out of service and all jobs normally sent to this system will use one of the racks of the PROD system.

User Management System At the end of June 2013, the User Management (UM) system, currently used for user registration, and the Request Tracker (RT) system will be replaced by SAFE, similar to the one used by HECToR. Registration procedures will be very similar but the new system has the advantage that users will be able to view accounting reports.

News from the Projects Optimising the Optimiser An enhancement to the collaboration with Unilever was achieved when Pipeline Pilot (from Accelrys) was installed on the iDataplex server allowing Unilever to remotely invoke workflows. A successful test job was run for their Optimiser producing millions of formulations, which hopefully will lead to running a main job several hundred times in excess of this.

Software Updates

o 6/5/2013 - NWCHEM-6.1.1 and VASP-5.2.12 installed on IDPX o 2/5/2013 - Limited support for X11 applications now available on iDataplex

User Forum A drop-in plus dial in session was held in the Arkwright room in May where 14 people attended. Amongst the topics of discussion were ScaleMP, documentation and new queuing policies (see http://community.hartree.stfc.ac.uk/wiki/site/admin/queues.html for more information).

User Forums are usually held on every second Tuesday in the month. This is an opportunity to not only ask questions but also to offer feedback on your experience so far. You can either ‘drop in’ to the Arkwright room or phone in using the details to be announced nearer the time.

Meetings/Workshops/Events Maxeler Dataflow Computing Workshop Jun 5, 2013

Around 20 people attended this workshop which provided an introduction to a new dataflow approach involving transforming scientific algorithms into dataflow programs which can be compiled for special-purpose Dataflow Engines (DFEs). Each DFE is low power and has a large memory capacity, with multiple DFEs making up single dataflow compute nodes with high performance and up to 400GB of RAM. Dataflow computing technology has been recently finding success commercially in fields such as oil and gas exploration and financial risk analytics, while universities and research labs around the world are applying the technique to scientific areas as diverse as fluid dynamics and quantum chemistry. For more information see: http://www.stfc.ac.uk/Hartree/News/43647.aspx

STFC / IBM Workshop 10 -13 June 2013 This workshop consisted of talks from STFC Project teams and breakout sessions with IBM Project team members covering: Weather Climate Modelling (WRF performance for regional climate studies, Unified Model Scalability, Gung-Ho) Particle Simulations (DL-POLY & DL-MESO, CASTEP & ONETEP and Unilever Efforts) Engineering (Code-Saturne and Finite Element Analysis – Structures)

Dates for your Diary 2-3 July 2013 ScaleMP Optimizing Application Execution

This is restricted to users and developers within SCD who will run workloads on the Blue Wonder system. During the course, using vSMP Foundation, the attendee will be provided with general knowledge of the architecture, components, and a set of tools and guidelines which will allow the user to execute the workloads in an optimal way. The training will include live demonstrations and a hands-on session. To see more information and sign up, go to: https://eventbooking.stfc.ac.uk/news-events/scalemp-user-training-scd-staff-only

Sunday 14th –Friday 19th July 2013 Hartree Centre Summer School – ‘Programming for Petascale’

***APPLICATION DEADLINE EXTENDED*** Due to a number of last minute applications we have decided to extend the deadline for applications to 12pm on Friday 21 June. Attendees will learn the skills necessary to develop applications that run on the top 20 machines of the Top500, now and in the future. Further details and how to apply for places will be released soon. For more details see: http://www.stfc.ac.uk/Hartree/Events/43631.aspx Topics covered will include:  HPC architectures: yesterday, today and tomorrow  Numerical linear algebra in a parallel world  Numerical analysis  Parallel I/O  Big Data  Visualization  Programming with MPI, with Open MP and with new parallel languages

Members of the scientific committee include Jack Dongarra, University of Tennessee and Kirk Jordan, IBM

12-13 September 2013 Application-specific workshop: Code_Saturne + Telemac 17th September 2013 GARnet iPlant training workshop

16th-22nd November 2013 SC13 (in Denver, CO, USA)

The Hartree Centre User Guide is continually being updated and can be found at: http://community.hartree.stfc.ac.uk/wiki/site/admin/home.html and the Status Page is available at: http://community.hartree.stfc.ac.uk/wiki/site/admin/status.html

Don Parkin