Open-architecture Implementation of Fragment Molecular Orbital Method for Peta-scale Computing

TL;DR

This paper discusses the development of an open-architecture implementation of the Fragment Molecular Orbital (FMO) method, demonstrating its suitability for peta-scale computing and its potential for high-performance nanoscience simulations.

Contribution

It introduces a new open-architecture FMO implementation optimized for peta-scale computers, enabling scalable and extendable nanoscience simulations.

Findings

FMO shows effective performance on grid testbeds.

Open-architecture FMO is suitable for peta-scale applications.

The project aims to extend FMO for multiphysics simulations.

Abstract

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.