Annual report of R&D activities in center for promotion of computational science and engineering and Center of Computational Science & e-Systems from April 1, 2005 to March 31, 2006

Center for Computational Science & e-Systems

This report provides an overview of research and development activities in Center for Computational Science and Engineering (CCSE), JAERI in the former half of the fiscal year 2005 (April 1, 2005 - Sep. 30, 2006) and those in Center for Computational Science & e-Systems (CCSE), JAEA, in the latter half of the fiscal year 2005(Oct 1, 2005 - March 31, 2006). One of the main topics of CCSE in the fiscal year 2005 was verification by using structure analysis for real plant executable on the Grid environment. Our research paper on this issue received "honorable mention" in Supercomputing 2005. Other topics studied intensively in materials science and bioinformatics were as follows; a first-principle calculation to examine embrittlement effects of the grain boundaries for more than 10 impurity elements, a semi-first principle simulation to explore non-equilibrium superconducting dynamics after the neutron capture in neutron detector device using MgB2 superconductor, a molecular dynamics simulation of DNA replication/repair protein with DNA to analyze its atomic detail for realizing its function, and so on. The remarkable issue in these research activities was that large-scale simulation technique developments on the Earth Simulator was selected as "Gordon Bell Prize finalist" in the conference "Supercomputing (SC05)".