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H   H  PPP    CCC                           UK  NATIONAL  HPC  SERVICE
H   H  P  P  C   C                          --------------------------
HHHHH  PPP   C      x  x                    provided by
H   H  P     C   C   xx                     EPCC and
H   H  P      CCC   x  x                    CCLRC Daresbury Laboratory

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HPCx User Mailing 052                                15 September 2004
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Contents

** Course: DL-POLY - 25 October 2004

** New technical report: Performance of SIESTA

** HPC-Europa: EU support for visiting scientists


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Greetings--


COURSE: DL-POLY - 25 OCTOBER 2004

DL_POLY is a parallel molecular dynamics simulation package developed
at Daresbury Laboratory by Bill Smith and T.R. Forester.  It is
available for users on HPCx and can be used to simulate a wide variety
of molecular systems.

A course on using DL-POLY, taught by Bill Smith, will be held in
Edinburgh on Monday 25 October.  All are welcome.  For details and
registration, please go here:

  http://www.hpcx.ac.uk/support/training/dl_poly.html

For more about DL-POLY:

  http://www.hpcx.ac.uk/research/chemistry/dl_poly.html


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NEW TECHNICAL REPORT: PERFORMANCE OF SIESTA

A new technical report by Joachim Hein is available, looking at
improvements in the performance of the materials code SIESTA on the
Phase 2 platform.  Joachim provides this abstract:

  We investigate the parallel performance of the SIESTA code on the
  HPCx system.  The diagonaliser is the key bottle neck inside the
  code, which prevents it from scaling to a large number of
  processors. Changing the processor grid used for the diagonaliser
  from one to two dimensions, leads to a dramatic improvement in
  parallel scalability.  Given a large enough problem size, the
  efficient use of SIESTA on the HPCx Phase2 system is now possible.
  Practical recommendations for running SIESTA on HPCx are included.

Read it here:

  http://www.hpcx.ac.uk/research/hpc/technical_reports/HPCxTR0410.pdf


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HPC-EUROPA: EU SUPPORT FOR VISITING SCIENTISTS

[This is a message from the HPC-Europa team at EPCC]

European scientists who use High Performance Computing in their
research and would like to collaborate with their colleagues in six
European countries, are invited to participate in the HPC-Europa
visitor programme, fully funded by the European Commission.

Next closing date for applications: 15 November 2004.

Full information available at:

  http://www.hpc-europa.org/ta.html


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Regards

--John

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--
John Fisher                               j.fisher@epcc.ed.ac.uk
HPCx User Administration and Helpdesk
HPCx:  http://www.hpcx.ac.uk              Helpdesk: support@hpcx.ac.uk
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