Activity Report 2022 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

Materials Design and Characterization Laboratory (MDCL)
The MDCL was established as the third research facility of the Institute for Solid
State Physics (ISSP) when the latter was reorganized in May 1996. Its aim is to promotematerial science with an emphasis on the “DSC cycle”, where DSC stands for design,synthesis and characterization, three processes for developing new materials.
The MDCL consists of two sections, Materials Design (MD) section and Materials
Synthesis and Characterization (MSC) section. The Supercomputer Center of the ISSP(SCC-ISSP) is placed in the MD section, while in the MSC section there are seven laboratories for joint use; Materials Synthesis Laboratory, Chemical Analysis Laboratory, X-ray
Diﬀraction Laboratory, Electron Microscope Laboratory, Electromagnetic Measurement
Laboratory, Spectroscopy Laboratory, and High-Pressure Synthesis Laboratory.
Almost all the facilities of the MDCL are open to scientists in Japan through theUser Programs conducted by two steering committees of the MDCL. One is the steeringcommittee of the SCC-ISSP, under which the Supercomputer Project Advisory Committee
is placed for reviewing proposals. The other is the steering committee of the MSC facilities.
More than half of the members of these committees are from the outside of ISSP.

COVER FIGURE
Conformation of an ultra-long chain fatty acid, dTSPC, in DSPC bilayer. The dTSPC
molecule is represented by colored spheres.
See Page 35–43, K. Kawaguchi and H. Noguchi, ”Molecular dynamics study of ultra-longchain fatty acid in lipid bilayer”.

iiActivity Report 2022 / Supercomputer Center, Institute for Solid State Physics, The University of TokyoPREFACEThe Supercomputer Center (SCC) is a part of the Materials Design and Characterization
Laboratory (MDCL) of ISSP. Its mission is to serve the whole community of computationalcondensed-matter physics of Japan providing it with high performance computing environment.
In particular, the SCC selectively promotes and supports large-scale computations. For thispurpose, the SCC invites proposals for supercomputer-aided research projects and hosts theSteering Committee, as mentioned below, that evaluates the proposals.
The ISSP supercomputer system consists of two subsystems: System B, which was last replacedin Oct. 2020, is intended for larger total computational power and has more nodes withrelatively loose connections whereas System C is intended for higher communication speed
among nodes. System B (ohtaka) consists of 1680 CPU nodes of AMD EPYC 7702 (64 cores)
and 8 FAT nodes of Intel Xeon Platinum 8280 (28 cores) with total theoretical performance of
6.881 PFlops. System C was replaced in June 2022 and the current system (kugui) consists of128 CPU nodes of AMD EPYC 7763 (64 cores) and 8 ACC nodes of AMD EPYC 7763 (64cores) NVIDIA A100 40GB for HGX with total theoretical performance of 0.973 PFLOPS.
In addition to the hardware administration, the SCC puts increasing effort on the software
support. Since 2015, the SCC has been conducting “Project for advancement of software
usability in materials science (PASUMS).”In this project, for enhancing the usability of theISSP supercomputer system, we conduct several software-advancement activities: developing
new application software that runs efficiently on the ISSP supercomputer system, adding new
functions to existing codes, help releasing private codes for public use, creating/improving
manuals for public codes, etc. Two target programs were selected for fiscal year 2022: (1)abICS (proposal made by S. Kasamatsu (Yamagata U.)), and (2) H-wave (proposal made by A.
Kobayashi (Nagoya U.)). In addition, since 2021, we have been maintaining the data repository
service for secure storage and enhanced usability of results of numerical calculation.
All staff members of university faculties or public research institutes in Japan are invited topropose research projects (called User Program). The proposals are evaluated by the Steering
Committee of SCC. Peer-reviewing is done by the Supercomputer Project Advisory Committee.
In fiscal year 2022, totally 337 projects were approved including the ones under the frameworkof Supercomputing Consortium for Computational Materials Science (SCCMS), which
specially supports FUGAKU and other major projects in computational materials science.
The research projects are roughly classified into the following three (the number of projects
approved):
First-Principles Calculation of Materials Properties (151)
Strongly Correlated Quantum Systems (25)
Cooperative Phenomena in Complex, Macroscopic Systems (141)In all the three categories, most proposals involve both methodology and applications. The
results of the projects are reported in 'Activity Report 2022' of the SCC. Every year 3-4 projects
are selected for “invited papers” and published at the beginning of the Activity Report. In theActivity Report 2022, the following three invited papers are included:``Training method for refinement of machine-learning interatomic potential and its
applications'',
Kohei SHIMAMURA, Akihide KOURA, and Fuyuki SHIMOJO (Kumamoto Univ.)iii

Activity Report 2022 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo``First principles calculation of copper-oxide superconductors exhibiting electron
fractionalization'',Masatoshi IMADA (Waseda Univ.)``Molecular dynamics study of ultra-long chain fatty acid in lipid bilayer'',
Kazutomo KAWAGUCHI (Kanazawa Univ.) and Hiroshi NOGUCHI (ISSP)
June 2, 2023
Naoki Kawashima(Chairman of the steering committee, SCC, ISSP)

iv

Activity Report 2022 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

CONTENTSPREFACE
1 OUTLINE1

1.1 Supercomputer System
1.2 Project Proposals
1.3 Committees
1.4 Staﬀ

113
7

2 STATISTICS (SCHOOL YEAR 2022)
2.1 System and User Statistics
2.2 Queue and Job Statistics
2.3 Project for Advancement of Software Usabilityin Materials Science
2.4 ISSP Data Repository
3 RESEARCH REPORTS

778101114

3.1 Invited Articles
3.2 First-Principles Calculation of Material Properties
3.3 Strongly Correlated Quantum Systems
3.4 Cooperative Phenomena in Complex Macroscopic
Systems
3.5 SCCMS Projects
3.6 Software Advancement Projects
and Workshop Support
4 PUBLICATION LIST

1444188213352373

381

ISSP Joint Research Projects
SCCMS Projects
Doctor Theses
Master Theses

382434439441v