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
Karman Vortex with cavilation
See Y. Asano et al. Page 36–46, ”Large-Scale Molecular Dynamics Simulations of Karman
Vortex and Sound Wave: Cavitation and Polymer Eﬀects”.

iiActivity Report 2020 / 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 replacedrecently (Oct. 2020), is intended for larger total computational power and has more nodes withrelatively loose connections. 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, installed in Jan. 2018) consists of 252 nodes ofHPE SGI 8600 with 0.77 PFLOPS. Replacement of the System C is scheduled in Spring 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 2020 anddeveloped or enhanced the ustablity of software were released as (1) PHYSBO (proposal madeby R. Tamura (NIMS)), (2) 2DMAT (proposal made by T. Hoshi (Tottori Univ.)), and (3)MateriApps Installer (proposal made by S. Todo (Univ. of Tokyo)). In 2021, we also started thedata repository service.
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 2020, totally 387 projects were approved. The total points applied and approved
are listed on Table. 1 below. Additionally, we supported FUGAKU and other computational
materials science projects through Supercomputing Consortium for Computational Materials
Science (SCCMS).
The research projects are roughly classified into the following three (the number of projects
approved):
First-Principles Calculation of Materials Properties (189)Strongly Correlated Quantum Systems (40)
Cooperative Phenomena in Complex, Macroscopic Systems (137)In all the three categories, most proposals involve both methodology and applications. The
results of the projects are reported in 'Activity Report 2020' 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 2020, the following three invited papers are included:"Some Recent Developments in ab initio Thermodynamics of Ion Disorder in Solids",
Shusuke KASAMATSU (Yamagata Univ.)iii

Activity Report 2020 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo"High precision study of the Anderson transition”,
Tomi OHTSUKI (Sophia Univ.) and Keith SLEVIN (Osaka Univ.)"Large-Scale Molecular Dynamics Simulations of Karman Vortex and Sound Wave: Cavitation
and Polymer Effects",
Yuta ASANO (ISSP), Hiroshi WATANABE (Keio Univ.) and Hiroshi NOGUCHI (ISSP)
June 1, 2021
Naoki Kawashima(Chairman of the steering committee, SCC, ISSP)

iv

Activity Report 2020 / 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

114
7

2 STATISTICS (SCHOOL YEAR 2020)
2.1 System and User Statistics
2.2 Queue and Job Statistics
2.3 Project for Advancement of Software Usabilityin Materials Science
3 RESEARCH REPORTS

888915

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

1547183
220326342349

ISSP Joint Research Projects
SCCMS Projects
Doctor Theses
Master Theses

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