Car–Parrinello Molecular Dynamics on Massively Parallel Computers

eBook (PDF), 13 Pages
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The realm of applicability of ab-initio molecular dynamics simulations has continuously grown since the seminal work of Roberto Car and Michele Parrinello. Nowadays simulations on system sizes of several hundred of atoms and timescales on the order of nanoseconds are affordable. We present strategies that have been used to efficiently map the Car–Parrinello algorithm in the CPMD code to two emerging high-performance computing hardware platforms, namely, clustered shared-memory parallel servers and ultra-dense massively parallel computers, such as e.g. the IBM BlueGene/L. We show performance results and give a perspective for the future application of CPMD.
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Product Details

July 10, 2010
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146.66 KB
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Required Software Any PDF Reader, Apple Preview
Supported Devices Windows PC/PocketPC, Mac OS, Linux OS, Apple iPhone/iPod Touch... (See More)
# of Devices Unlimited
Flowing Text / Pages Pages
Printable? Yes
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