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 GRRM20.

*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.