Activity Report 2021 / 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 the User
Programs conducted by two steering committees of the MDCL. One is the steering committee of the SCC-ISSP, under which the Supercomputer Project Advisory Committee isplaced 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
Stable 6x6 surface structure obtained by Bayesian optimization. Brown, blue and whiteatoms correspond to Ga, N and H, respectively.
See Page 42–44, A. Oshiyama, ”Clariﬁcation of Microscopic Mechanisms of Semiconductor Epitaxial Growth and Device-Interface Formation by Large-Scale Quantum-TheoryBased Computations”.

iiActivity Report 2021 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo

PREFACEThe 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 (enaga) consists of 252 nodes of HPE SGI 8600 with 0.77 PFLOPS,
which stopped operation in Dec. 2021 for replacement. The new machine (kugui), which
consists of 128 nodes of AMD EPYC 7763 (128 cores) and 8 nodes of AMD EPYC 7763 (64cores) with total theoretical performance of 0.973 PFLOPS, will start operation in June 2022.
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. Three target programs were selected in fiscal year 2021 anddeveloped or enhanced the ustablity of software were released as (1) ESM-RISM (proposal
made by M. Otani (AIST)), and (2) 2DMAT (proposal made by T. Hoshi (Tottori Univ.)). In
2021, we also started the data repository service for storing results of numerical calculation andenhancing their reusability.
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. Pre-reviewing is done by the Supercomputer Project Advisory Committee.
In fiscal year 2021, totally 321 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 (142)
Strongly Correlated Quantum Systems (29)
Cooperative Phenomena in Complex, Macroscopic Systems (128)
In all the three categories, most proposals involve both methodology and applications. The
results of the projects are reported in 'Activity Report 2021' 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 2021, the following three invited papers are included:iii

Activity Report 2021 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo"Theory, practice, and application of the van der Waals density functional",
Ikutaro HAMADA (Osaka Univ.)"Development of permanent magnet materials—from the view point of first-principles
calculation”,
Hisazumi AKAI (ISSP) and Shinji TSUNEYUKI (Univ. Tokyo)"Development of Bayesian optimization tool and its applications in materials science",
Ryo TAMURA (NIMS), Yuichi MOTOYAMA (ISSP), and Kazuyoshi YOSHIMI (ISSP)
June 2, 2022
Naoki Kawashima(Chairman of the steering committee, SCC, ISSP)

iv

Activity Report 2021 / 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

12472 STATISTICS (SCHOOL YEAR 2021)
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

888111314

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

1441171205324341348

ISSP Joint Research ProjectsSCCMS Projects
Doctor Theses
Master Theses

349
394
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