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 200

Multi-physics Extension of OpenFMO Framework

International Conference of Computational Methods in Sciences and Enginnering 2007 (ICCMSE 2007) : 25-30 September 2007 : Hotel Marbella (Agios Ioannis Peristeron, Corfu), GreeceOpenFMO 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

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.International Conference of Computational Methods in Sciences and Enginnering 2007 (ICCMSE 2007) : 25-30 September 2007 : Hotel Marbella (Agios Ioannis Peristeron, Corfu), Greec