TY  - JOUR
SP  - 303
UR  - http://dx.doi.org/10.1080/08927020500067195
TI  - Collaborative grid infrastructure for molecular simulations: the eMinerals minigrid as a prototype integrated compute and data grid
KW  - Grid computing
KW  -  e-science
KW  -  virtual organization
KW  -  storage resource broker
KW  -  eMinerals
KW  -  Condor
ID  - discovery5651
SN  - 0892-7022
JF  - Molecular Simulation
EP  - 313
AV  - public
N2  - This paper describes a prototype grid infrastructure, called the ?eMinerals minigrid?, for molecular simulation scientists. which is based on an integration of shared compute and data resources. We describe the key components, namely the use of Condor pools, Linux/Unix clusters with PBS and IBM's LoadLeveller job handling tools, the use of Globus for security handling, the use of Condor-G tools for wrapping globus job submit commands, Condor's DAGman tool for handling workflow, the Storage Resource Broker for handling data, and the CCLRC dataportal and associated tools for both archiving data with metadata and making data available to other workers.
IS  - 5
A1  - Calleja, M.
A1  - Bruin, R.
A1  - Tucker, M.G.
A1  - Dover, .M.T.
A1  - Tyer, R.
A1  - Blanshard, L.
A1  - Kleese van Dam, K.
A1  - Allen, R.J.
A1  - Chapman, C.
A1  - Emmerich, W.
A1  - Wilson, P.
A1  - Brodholt, J.
A1  - Thandavan, A.
A1  - Alexandrov, V.N.
VL  - 31
Y1  - 2005/04//
ER  -