2 research outputs found
Open-architecture Implementation of Fragment Molecular Orbital Method for Peta-scale Computing
We present our perspective and goals on highperformance computing for
nanoscience in accordance with the global trend toward "peta-scale computing."
After reviewing our results obtained through the grid-enabled version of the
fragment molecular orbital method (FMO) on the grid testbed by the Japanese
Grid Project, National Research Grid Initiative (NAREGI), we show that FMO is
one of the best candidates for peta-scale applications by predicting its
effective performance in peta-scale computers. Finally, we introduce our new
project constructing a peta-scale application in an open-architecture
implementation of FMO in order to realize both goals of highperformance in
peta-scale computers and extendibility to multiphysics simulations.Comment: 6 pages, 9 figures, proceedings of the 2nd IEEE/ACM international
workshop on high performance computing for nano-science and technology
(HPCNano06
Multi-physics Extension of OpenFMO Framework
OpenFMO framework, an open-source software (OSS) platform for Fragment
Molecular Orbital (FMO) method, is extended to multi-physics simulations (MPS).
After reviewing the several FMO implementations on distributed computer
environments, the subsequent development planning corresponding to MPS is
presented. It is discussed which should be selected as a scientific software,
lightweight and reconfigurable form or large and self-contained form.Comment: 4 pages with 11 figure files, to appear in the Proceedings of ICCMSE
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