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IPPS
2009
IEEE
13 years 11 months ago
A metascalable computing framework for large spatiotemporal-scale atomistic simulations
A metascalable (or “design once, scale on new architectures”) parallel computing framework has been developed for large spatiotemporal-scale atomistic simulations of materials...
Ken-ichi Nomura, Richard Seymour, Weiqiang Wang, H...
JCC
2006
103views more  JCC 2006»
13 years 4 months ago
Flooding in GROMACS: Accelerated barrier crossings in molecular dynamics
: The major bottleneck of today's atomistic molecular dynamics (MD) simulations is that because of the enormous computational effort involved, only processes at nanoseconds to...
Oliver F. Lange, Lars V. Schäfer, Helmut Grub...