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
Crystal structures and phonon properties of thermoelectric clathrate Ba8 Ga16 Ge30 .
Adopted from T. Tadano and S. Tsuneyuki: Phys. Rev. Lett. 120 (2018) 105901.
See T. Tadano, Page 15–24, ”First-principles calculation of thermophysical properties ofsolids with strong phonon anharmonicity”.

iiActivity Report 2019 / 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 is intended formore nodes with relatively loose connections. In July, 2015, the SCC replaced the two
supercomputer subsystems (SGI Altix ICE 8400EX and NEC SX-9) to one new system (SystemB, SGI ICE XA/UV hybrid system). The system B consists of 1584 CPU nodes, 288 ACCnodes, and 19 FAT nodes. The CPU node has 2 CPUs (Intel Xeon). The ACC node has 2CPUs(Intel Xeon) and 2GPUs (NVIDIA Tesla K40). The FAT node has 4CPUs (Intel Xeon) andlarge memory (1TB). The system B has totally 2.6 PFlops theoretical peak performance.
The new system C (HPE SGI 8600) was installed in January, 2018. It consists of 252 nodes, andeach node has 2 CPUs (Intel Xeon) and 192 GB of memory. The system C has totally 774
TFlops.
The hardware administration is not the only function of the SCC. Since 2015, the SCC has
started “Project for advancement of software usability in materials science”. In this project, forenhancing the usability of the ISSP supercomputer system, we perform some softwareadvancement activities such as implementing a new function to an existing code, releasing a
private code on Web, and writing manuals. Two target programs were selected in school year
2019 and developed software were released as abICS (proposal made by S. Kasamatsu(Yamagata Univ.)) and TeNeS (proposal made by N. Kawashima (ISSP)). The SCC has also
started a service for porting users’ materials science software to General Purpose GPUs(GPGPU) since 2015. One program was selected for the GPGPU porting in school year 2019.
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 school year 2019, totally 309 projects were approved. The total points applied and approved
are listed on Table. 1 below. Additionally, we supported post-K 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 (145)
Strongly Correlated Quantum Systems (36)
Cooperative Phenomena in Complex, Macroscopic Systems (128)
All the three involve both methodology of computation and its applications. The results of theprojects are reported in 'Activity Report 2019' of the SCC. Every year 3-4 projects are selected
for “invited papers” and published at the beginning of the Activity Report. In the Activity
Report 2019, the following three invited papers are included:iii

Activity Report 2019 / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo"First-Principles Calculation of Thermophysical Properties of Solids with Strong Phonon
Anharmonicity",
Terumasa TADANO"Development of Open-Source Parallelized Tensor Network Softwares: mptensor and TeNeS",
Satoshi MORITA and Naoki KAWASHIMA"Disorder-Free Glass Transitions of Spins and Orbitals in a Frustrated Pyrochlore Magnet”,
Kota MITSUMOTO, Chisa HOTTA, and Hajime YOSHINO
June 1, 2020
Naoki Kawashima(Chairman of the steering committee, SCC, ISSP)

iv

CONTENTS
PREFACE
1 OUTLINE1

1.1 Supercomputer System
1.2 Project Proposals
1.3 Committees
1.4 Staff

113
7

2 STATISTICS (SCHOOL YEAR 2019)
2.1 System and User Statistics
2.2 Queue and Job Statistics
2.3 Project for Advancement of Software Usability
in Materials Science
2.4 GPGPU Support Service
3 RESEARCH REPORTS

778101014

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 Projects, GPGPU
Implementation, and Workshop Support
4 PUBLICATION LIST

1443196238359385391

ISSP Joint Research Projects
SCCMS Projects
Doctor Theses
Master Theses

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