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


Workshops
The annual Machine Evaluation Workshop (MEW) has been a major event of the Programme since it was introduced in ‘90, bringing together researchers and suppliers in a friendly and productive environment at Workshops - Report on Computational Science and Engineering Support Activities at Daresbury Laboratory 1999/2000 Daresbury. This year’s MEW is scheduled for November ‘99. Deliverables include:







The workshop Workshops - Report on Computational Science and Engineering Support Activities at Daresbury Laboratory 1999/2000 took place on 25th and 26th November 1999. Proceedings available at:

www.cse.clrc.ac.uk/Activity/DisCo.


150 delegates, 64 from universities, 26 from Research Councils, 5 from industry and 55 from participating vendors.


For further details on Workshops - Report on Computational Science and Engineering Support Activities at Daresbury Laboratory 1999/2000 the Workshop and benchmark reports see the article in Annex 10:

DisCo Workshops

SPEC Benchmarks

Computational Chemistry Benchmarks



^ Technical Developments
Work over the next year will фокус on upgrading the present prototype Beowulf facility and evaluating the performance Workshops - Report on Computational Science and Engineering Support Activities at Daresbury Laboratory 1999/2000 on a wide class of computational science and engineering applications. (For further details see the separate bid ‘Enhancement to EPSRC Computing Facilities at CLRC’. Unfortunately the delayed implementation of Workshops - Report on Computational Science and Engineering Support Activities at Daresbury Laboratory 1999/2000 this proposed upgrade has led to slippage of the deliverables from the 1998-1999 SLA). Deliverables include:







These reports complement those detailed in the Applications on Beowulf Workshops - Report on Computational Science and Engineering Support Activities at Daresbury Laboratory 1999/2000 Systems section in the HPC Development Programme.


An overview of the Daresbury Beowulf Projects and applications’ performance on the upgraded system are reported in the articles in Annex 10:

Daresbury Laboratory Beowulf Projects

Communications Performance Workshops - Report on Computational Science and Engineering Support Activities at Daresbury Laboratory 1999/2000 Benchmarks

Performance Analysis Tools

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 Workshops - Report on Computational Science and Engineering Support Activities at Daresbury Laboratory 1999/2000: FLITE3D

Applications Performance: SUMMARY


A number of EPSRC grant holders including groups at Southampton, Cambridge, Edinburgh and Exeter have used the system


Work looking at the optimisation of communications has been delayed because of Workshops - Report on Computational Science and Engineering Support Activities at Daresbury Laboratory 1999/2000 the lack of available staff effort.
^ Software archive
The Distributed Computing Software Archive provides effectively software on demand service to the research community. If a piece of software is already Workshops - Report on Computational Science and Engineering Support Activities at Daresbury Laboratory 1999/2000 in the library, this may simply be downloaded to a local machine, from where it can be run with no further work from the users. If the software is not in the library, the Workshops - Report on Computational Science and Engineering Support Activities at Daresbury Laboratory 1999/2000 Support Team will trace the software through various sources and occasionally may recommend an alternative with more functionality and/or better performance. Any newly found software will be placed in the Workshops - Report on Computational Science and Engineering Support Activities at Daresbury Laboratory 1999/2000 library ready for future requests. The library was recently overhauled and updated by DisCo staff, with the packages currently available in the library spread evenly among the major platforms. Deliverables Workshops - Report on Computational Science and Engineering Support Activities at Daresbury Laboratory 1999/2000 include:







The alpha version of the archive was Workshops - Report on Computational Science and Engineering Support Activities at Daresbury Laboratory 1999/2000 released to the academic community in April 1999.


Lack of staff effort has delayed the development of an AIX package. The plan is to release this by the end of 2000.



^ Telephone and Workshops - Report on Computational Science and Engineering Support Activities at Daresbury Laboratory 1999/2000 Email Support
The Coordination and Technical Support team is available to assist with queries and problems from the distributed computing community. Users may talk to the Support team directly on the telephone, although in Workshops - Report on Computational Science and Engineering Support Activities at Daresbury Laboratory 1999/2000 other cases email may be adequate.



^ Finance Original Programme Estimates



Staff, recurrent and capital costs (in £K) are shown in the following tables, in which computing infrastructure costs are first shown as Workshops - Report on Computational Science and Engineering Support Activities at Daresbury Laboratory 1999/2000 a separate line:







SY

Pay Cost

Overhead

Recurrent

Capital

Total

Hardware and Operations

2.0

66.83

26.4

103.0

240.0

436.23

Computing Infrastructure

2.0

51.9

20.5

138.0

38.0

248.4

CCP’s

8.5

301.7

119.2

22.5

5.0

448.4

HPC Development

4.5

150.37

59.4

9.0

0.0

218.77

DisCo

3.0

79.1

31.2

33.0

15.0

158.3

Numerical Analysis

0.5

30.7

12.1

0.0

0.0

42.8

Sub Total

20.5

680.6

268.8

305.5

298.0

1552.9







PLUS




Accommodation

100.1







Dept. Management

34.9







Network Infrastructure

55.0













Grand Total




1742.9










Alternatively,







SY

Pay

Overhead

Accom

Dept Man

Comp Inf

Recurr

Capital

Total

Hw/Op

2.2

67.3

26.5

10.8

3.8

23.4

103.0

240.0

474.8

CCP’s

9.5

327.9

129.5

46.1

16.2

116.7

22.5

5.0

663.8

HPC

5.0

167.0

66.0

24.3

8.4

52.8

9.0

0.0

327.5

DisCo

3.3

86.8

34.3

16.3

5.6

34.3

33.0

15.0

225.3

Num An

0.5

31.6

12.5

2.6

0.9

3.8

0.0

0.0

51.5

Total

20.5

680.6

268.8

100.1

34.9

231.0

167.5

260.0

1742.9



Notes

  1. Pay costs and overheads per SY have been assumed to equal the actual Workshops - Report on Computational Science and Engineering Support Activities at Daresbury Laboratory 1999/2000 figures for 1998/99. EPSRC and CLRC may review the staff costs once the outcome of the CLRC pay negotiations is known. The ‘Numerical Analysis’ line includes the staff costs to Workshops - Report on Computational Science and Engineering Support Activities at Daresbury Laboratory 1999/2000 cover Iain Duff’s salary for six months from the beginning of October 1999 (ref GR/M78502).

  2. The recurrent line includes the cost of maintenance for systems, software licenses, documentation, travel and subsistence Workshops - Report on Computational Science and Engineering Support Activities at Daresbury Laboratory 1999/2000, workshops, consumables and charges for central computing services.

  3. The capital line includes approved funding for the SP upgrade and Beowulf systems (estimated as £200k for SP and £40k for Beowulf). The other capital items cover Workshops - Report on Computational Science and Engineering Support Activities at Daresbury Laboratory 1999/2000 the cost of purchasing the web server, replacing obsolete systems and fileservers and upgrading systems to ensure Y2K compliance.

  4. 2,000 processor hours on the Columbus system are included in Workshops - Report on Computational Science and Engineering Support Activities at Daresbury Laboratory 1999/2000 the RAL Agreement for mid-range computing.




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