Revolutionary Simulation Software for 21st Century

In this project, we have chosen five important sub-projectsturbulence simulation, aeroacoustics noise simulation, structure analysis, protein simulation and nano-scale simulationsas representative topics from the fields of engineering, life science, and nanotechnology and achieved the following results. In the turbulence simulation, we conducted the world's largest engineering large eddy simulation (LES) of flow around a formula car (known as one of the most severe subjects in industry) to emphasize the validity of using high performance computing (HPC) technique to apply large-scale LES to industrial applications. The unstructured-grid LES code "FrontFlow/red" based on the Finite Volume (FV) scheme was intensively optimized for the execution on Earth Simulator, and we could successfully simulate the unsteady turbulent flow around the formula car using over 100 million. The software developed was also applied to a racing motorcycle and a commercial sedan with collaboration with industries, and validity of the method for the industrial use has been confirmed. In the aeroacoustic simulation, we predicted aeroacoustic noise that is radiated from a low-speed axial flow fan, with a sixblade rotor installed in a casing duct. A one-way coupled simulation of LES and acoustical analysis was conducted. First, we performed LES by using FrontFlow/Blue. In the LES, we successfully captured a turbulent boundary layer on the rotor blade surfaces and predicted pressure fluctuation on the hub and rotor blade surfaces. Pressure fluctuations computed by the LES were fed to the acoustical analysis as a sound source. The predicted sound pressure level (SPL) agrees well with the measured SPL. In the field of structure analysis, analysis of more than 100 million points is enabled by FrontSTR. We will try a more complicated analysis such as dynamic analysis or nonlinear analysis in the future. FrontSTR was designed for HEC environments and uses parallel and vector functions efficiently. It can be expected that the practical analysis range will be wider. In the protein simulation, we recently developed a parallelized integral-direct algorithm for the configuration interaction singles with perturbative doubles correction (CIS(D)), and implemented it into the ABINIT-MP program of the multilayer fragment molecular orbital (MLFMO) scheme. We conducted FMO-MP2 and MLFMO-CIS(D) calculations on the Earth Simulator of realistic proteins consisting of tens of thousands of basis functions. The calculations were found to be highly accurate indicating that the ABINIT-MP program is easily applicable to realistic systems. In the nanoscale simulation, we have calculated the energy levels of As donor state in Si, using the PHASE which is a first principles calculation code. Adopting the real number formalism for the wave functions, we succeeded in calculating 8,000atom system. Thus, the uncertainty due to the overlap of donor wave functions in case of 5,800-atom system was completely eliminated. Next we undertook the analysis of conduction properties of DNA, which is considered as one of the building blocks for future nano-scale electronic devices. It is found that carriers hop along DNA with a velocity of about 1,000 cm/sec.