Outline of the Research Project

Design and development of infrastructure application software

In this project, four application programs have been selected as infrastructure programs that effectively utilize the post-K computer to contribute solutions to renewable energy problems: the quantum chemistry programs (NTChem, GELLAN), the molecular dynamics program (MODYLAS), and the first-principles calculation program (stat-CPMD). These four programs are chosen because they have already achieved massively parallel computing on the K computer and are expected to make the utilization of our resource efficiently by sharing them in this project. These programs are going to be redesigned, developed, and optimized to make a full use of the massively parallel computing power of the post-K computer.