Report on Computational Science and Engineering Support Activities at Daresbury Laboratory 1999/2000 icon

Report on Computational Science and Engineering Support Activities at Daresbury Laboratory 1999/2000

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HPC Development

4.5 staff years of DL effort are used to develop new very high performance scientific applications (often in association with the CCPs), and assist in porting and optimising users' and other external codes and developing parallel programming tools.

This activity includes extensive scientific support for EPSRC’s users of local and national parallel supercomputing facilities. 4.5 WY are devoted to the development of scientific applications, assisting in porting and optimising users' and other external codes, evaluating and exploiting parallel programming tools and developing new very high performance numerical algorithms.

The HPC Development (high-end) support programme is aimed at keeping major EPSRC-funded computational groups at the forefront of world research. Much of the work is focused around developing scaleable parallel algorithms, new scientific functionality and more effective computational methodologies. This is aimed particularly at enabling efficient exploitation of national facilities, but also aims to enhance the cost-effective exploitation of departmental systems funded e.g. via the JREI and JIF initiatives. Developments are implemented in core computational science and engineering applications packages that are subsequently exploited by the HPCI and CCP communities on a wide range of modestly and massively parallel platforms. The code development activities are complemented by technical reports with coding examples, technical workshops, demonstration codes incorporating new programming paradigms, and numerical algorithm libraries (e.g. HSL and CLIPS). The workplans present activities over the next year in the following categories:

  • development of the HPCx business case;

  • evaluation and development of hardware and software technologies; and,

  • functionality and methodology development for leading edge applications.


HPCx Business Case

Support will be provided for the development of EPSRC’s business case for the HPCx system. This activity will identify applications areas within a range of EPSRC’s activities that could make exciting scientific progress through the exploitation of a next generation high performance computing system (of order 10 x CSAR). The single page case studies should include an international comparison. Activities will include:

  • identify groups to be approached (early September ’99);

  • initial contact with groups through a series of meetings to discuss material/ sources to be included in case studies. Agree template for business cases and circulate (end September ’99);

  • draft case studies (mid October ’99); and,

  • final version of case studies (end October ’99).

HPCx case studies covering a number of scientific and engineering applications areas were provided to EPSRC at the beginning of November. These case studies, included in Annex 2, were prepared in consultation with scientists in the CCPs and HPCI Consortia.


Evaluation and Development of Hardware and Software Technologies

This section covers activities to be undertaken over the next year aimed at:

  • evaluation of migration and performance optimisation strategies for the next generation of HPC systems based on coupled shared memory multi-processor nodes (i.e. NUMA systems);

  • evaluation of migration and performance optimisation strategies for cost-effective Beowulf systems exploiting commodity processor and network technologies;

  • continuing development of the CLIPS library of core parallel algorithms, which capture recent algorithmic developments. This will be made to be a robust, portable and efficient collection of routines and provide a foundation for expanding the base of HPC applications; and,

  • investigation of the benefits arising from the deployment of advanced data management techniques enabling sharing of established data in multidisciplinary projects.


Applications on ASCI-class Systems

Programming paradigms on ASCI class systems include message-passing, shared-memory/vector compilation and threads programming in various possible combinations. Over the next year CLRC will extend work aimed at evaluating the emerging hardware and software systems by porting a base of application exemplars (ANGUS, DL_POLY, CASTEP, CRYSTAL, GAMESS-UK and FELISA to the IBM ASCI system at Daresbury Laboratory and the complementary ASCI COMPAQ-DEC system at Rutherford Appleton Laboratory). Tasks over the next year will include:

  • Reports on emerging ASCI-class hardware and architectural parameters, programming paradigms and performance prediction for kernel algorithms (July ‘99).

  • Report on algorithms and strategies for implementing applications on ASCI class systems (December ‘99).

  • Workshop on programming shared memory ASCI systems (February ’00).

  • Report on predicted and measured performance of exemplar applications (March ‘00).

The later than expected delivery of the upgrade in the IBM system has delayed work in this area. Effort was put into an initial exploration of performance on an IBM SP2 system with a Sphinx node that contains two processors. This enabled an early exploration of programming issues such as coupling OpenMP and MPI-2 programming in a real application. Early performance results on the new system have been reported at a number of workshops in particular the AWE workshop in Oxford on April 3rd 2000.

For further details on this work see the article in Annex 9:

Mixed OpenMP and MPI for Parallel Fortran Applications.

Performance of the new IBM system using a flat MPI model running across all processors and nodes has been evaluated in a range of applications. Performance is compared with the CSAR T3E system and a number of Beowulf systems. For further details see the articles in Annex 10:

Applications Performance: NWChem

Applications Performance: GAMESS-UK DFT, MP2 and 2nd Derivatives

Applications Performance: Developments to the Fitted Coulomb Module

Applications Performance: DL_POLY

Applications Performance: CHARMM

Applications Performance: CRYSTAL, CASTEP and CPMD

Applications Performance: ANGUS

Applications Performance: FLITE3D

Applications Performance: SUMMARY

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