HPC Systems Inc. has been involved in a joint project with the Prof. Maeda’ s research group in Hokkaido University*1, to enhance the power of the computational chemistry programs GRRM®*2 and AFIR*3 which is developed by the group, with utilization of supercomputer Fugaku of RIKEN*4. The purpose of this project is to achieve large-scale automatic explorations of chemical reaction pathways in a short period, for example predicting millions of reaction pathways in just few months, and ultimately substantiate usefulness of GRRM®-AFIR-Fugaku system for industrial use.

Implementation of GRRM® and AFIR into Fugaku.

Every single substance surrounding our life is being made by combinations of chemical elements, and discoveries of new chemical compounds has been playing a significant role in pushing many industries forward to create our world.
Therefore, our on-going project of GRRM®-AFIR-Fugaku system is motivated to seek out future prospects about automatic explorations of chemical reaction pathways on a large scale, which might bring a big impact for those discoveries.
In the concept of GRRM®-AFIR-Fugaku system, the fascinations of GRRM® and AFIR (the function to estimate reaction pathways widely and effectively from one molecule input) are boosted furthermore by the super-computing of Fugaku. By implementing the codes of GRRM® and AFIR in a Fugaku’s processor A64FX*5, we are now deliberately working on verifications and evaluations of this potential system.

*1 Prof. Maeda’s research group:
Theoretical Chemistry lab, Frontier Chemistry Center, Hokkaido University
The group developed the computational chemistry program of GRRM® and AFIR (see below).

*2 GRRM® (Global Reaction Route Mapping):
It is the program to perform local, semiglobal, or global explorations of chemical reaction pathways from one molecule input, making full use of Quantum chemistry. The program of GRRM® and AFIR (see below) is a core part of our product GRRM®20.

*3 AFIR (Artificial Force Induced Reaction):
This code is designed to promote chemical reactions in calculations, relieving energy barriers artificially between reactants A and B.
AFIR is a big supporter of GRRM® to make calculation faster, since GRRM® itself entails heavy calculation.

*4 Fugaku and RIKEN (Institute of Physical and Chemical Research):
Fugaku is a Japan-made supercomputer of RIKEN, while RIKEN is a large scientific research institute in Japan.

*5 A64FX:
The world's first processor inducing Scalable Vector Extension (SVE), an extension of the Armv8.2-A instruction set architecture for supercomputers, developed by Fujitsu Limited.