University at Buffalo
The State University of New York
CCR
Center for
Computational Research
ECCE “Grid” at CCR
nImport Scientific Information
qApplication independent input
qECCE
automatically formats for target
application (Gaussian98, NWChem)
nComputing at CCR
q881 available CPUs (>2.5TFlops)
˘(Xeon, P3, Power3, R12K)
qUniform
access to all platforms via ECCE “job
launcher”
nChemical Analysis
qFull
complement of visual tools for
understanding data/publication quality
graphics
nComputational
Chemistry
qRelativistic
effects/Heavy elements
qAlgorithm
development
qTheoretical
physical chemistry
nStructural/Systems
Biology
qProtein
structure
qEnzyme
catalysis
nChemical
Engineering
qCondensed
phases/Mixed phase predictions
qCatalysis
nGeology,
Pharmacology, Medical School