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Environment from the Molecular Level

A NERC eScience testbed project

Cambridge condor pool

We have pooled around 25 computers into a small production/testbed condor pool in Cambridge. This is a heterogeneous pool, containing Silicon Graphics Irix workstations, Linux PCs, Windows PCs and Macintosh G4 eMac desktop computers, with various RAM configurations. These machines are either classroom computers or individual researchers’ desktop computers (we now put every desktop into the Condor pool, and insist that every individual researcher should submit jobs to the overall pool using Condor job submit commands rather than running on their own desktop computer). Each machine in the pool can act as a submit node. External access to this pool is currently through the Globus (v2.4.3) gatekeeper on the Lake cluster.

General references

Papers that describe the eMinerals science areas are:

  1. Environment from the molecular level: an escience testbed project.
    MT Dove, M Calleja, J Wakelin, K Trachenko, G Ferlat, P Murray-Rust, NH de Leeuw, Z Du, GD Price, PB Wilson, JP Brodholt, M Alfredsson, A Marmier, RP Tyer, LJ Blanshard, RJ Allan, K Kleese van Dam, IT Todorov, W Smith, VN Alexandrov, GJ Lewis, A Thandavan, SM Hasan.
    Proceedings of UK e-Science All Hands Meeting 2003, (EPSRC, ISBN 1-904425-11-9) pp 302–305

  2. Grid computing and molecular simulations: the vision of the eMinerals project.
    MT Dove and NH de Leeuw.
    Molecular Simulations 31, 297–301, 2005

  3. Collaborative grid infrastructure for molecular simulations: The eMinerals minigrid as a prototype integrated compute and data grid.
    M Calleja, R Bruin, MG Tucker, MT Dove, RP Tyer, LJ Blanshard, K Kleese van Dam, RJ Allan, C Chapman, W Emmerich, PB Wilson, JP Brodholt, A Thandavan, VN Alexandrov.
    Molecular Simulations 31, 303–313, 2005

  4. eMinerals: Science Outcomes enabled by new Grid Tools.
    M Alfredsson, E Artacho, M Blanchard, JP Brodholt, CRA Catlow, DJ Cooke, MT Dove, Z Du, NH de Leeuw, A Marmier, SC Parker, GD Price, JMA Pruneda, W Smith, I Todorov, K Trachenko, and K Wright.
    Proceedings of All Hands 2005 (ISBN 1-904425-53-4), pp 788–795, 2005