Fujitsu Supercomputer Achieves World Record in Computational Quantum Chemistry
Solves optimization problem to reveal the behavior of 3 key molecules, contributes to research in science and technology
Tokyo, May 28, 2010 ― Fujitsu Limited and Chuo University of Japan today announced that a team of researchers(1) from Chuo University, Kyoto University, Tokyo Institute of Technology and Japan's Institute of Physical and Chemical Research (known as Riken) employed the T2K Open Supercomputer - which was delivered by Fujitsu to Kyoto University's Academic Center for Computing and Media Studies - to successfully compute with high precision, as a world first, an optimization problem to reveal the molecular behavior of ethane (CH3), ammonia (NH3) and oxygen (O2).
This accomplishment paves the way for computing the behavior of complicated molecules that cannot be seen by the human eye, by enabling researchers to gain a greater understanding of the behavior of water molecules, the properties of proteins, photosynthesis, and the mechanisms of superconductivity would also contribute to the development of new medicines and new materials. Furthermore, a wide range of potential applications is expected to emerge from this research, not only in the fields of physics and chemistry, but also in engineering and social sciences areas such as natural sciences, control design and signal/image processing.
Results
The research team from Chuo University, led by Professor Katsuki Fujisawa, developed the SDPARA software package, based on an advanced optimization algorithm, as a high-speed SDP computational method. By running large-scale tests of SDPARA on the T2K Open Supercomputer, the team was successfully able for the first time ever to precisely compute the behavior of ethane (CH3), ammonia (NH3) and oxygen (O2).
During the actual computation, the matrix for the largest molecule employed in this study - ammonia (NH3) - reached a size of 19,640 × 19,640, and therefore had too many elements to be processed in a practical amount of time using average computer systems (Figure 3). By employing a supercomputer, the team was successfully able to solve the matrix in the computing time shown in Figure 4. For this computation, the T2K Open Supercomputer employed 128 nodes for its computations, utilizing a total memory volume of 4 terabytes and 2048 cores.
