Computer simulations create the future
Progress and Future of Computational Sciences
The 25th Anniversary Memorial Symposium of Center for Computational Science
Oct. 10-11, 20187

From K to post K
Great Opportunity and Great Challenge
in Advanced Computing

KIMIHIKO HIRAO
Advanced Institute for Computational Science (AICS)
RIKEN

RIKEN ADVANCED INSTITUTE FOR COMPUTATIONAL SCIENCE

Computer simulations create the future

Contents
 Science in the 21st Century
 HPC in Japan and K Computer Some Research Highlights on K
 Flagship 2020 ProjectComputer simulations create the future1

The Role of Science in the 21st Century
 The role of scientific research in solving the problems is more
relevant and feasible than ever in the 21st century.
 The world is being reshaped by scientific and technologicalinnovations, global interdependence, cross-cultural encounters,
and changes in the balance of economic and political power.
 Humanity’s most urgent priority is to bring people out of poverty.
 Science and technology contribute to protecting the basic right toexist of all peoples.

2

Computer simulations create the futureMost Exciting Era of Science and Technology

Recent years have seen remarkable and rapid advancesin the technological tools. The 21st century is the age oftechnology-driven science.

For example, high-energy particle accelerators, such as the Large
Hadron Collider confirmed the Higgs boson in 2013, powerfulastronomy instruments such as the Hubble Space Telescope yielded
insights into the universe's expansion, high-throughput DNA
sequencers has revolutionized medicine and biomedical research, etc.
Computer simulations create the future2017 Nobel Prizes in Physics and Chemistry
The Nobel prize in physics 2017
was awarded to three physicists
for decisive contributions to the
LIGO detector and theobservation of gravitational
waves.
The Nobel Prize in Chemistry 2017
was awarded to three biophysicists
for developing cryo-electron
microscopy for the high-resolution
structure determination of
biomolecules in solution.
Computer simulations create the future

The age of technology-driven science Powerful scientific instruments continually advance knowledge
and open up new field of science.
 Supercomputer undoubtedly accelerates this trend.
 Unlike other tools which are limited to particular scientificdomains, the supercomputer is applicable to all areas of scienceand engineering.

 Supercomputer is also a fundamental technology for data science,
deep learning, IoT etc.
 Supercomputer will drive progress in science and technology andplay an important role in solving difficult problems.
Computer simulations create the future

HPC in Japan and K Computer

Computer simulations create the future

6

HPCI (High Performance Computing Infrastructure) Multi-component Project by MEXT
Development of the K computer (2006 – 2011) Foundation of AICS (2010)
 Buildup of HPCI (2012 – )National infrastructure for HPC in Japan
Tier-0 /Tier-1 supercomputers and storages connected via SINET
network
 SPIRE (Strategic Program for Innovative Research) (2011 – 2015)

5-year national program for promoting computational scienceStrategic usage of the K computer for computational science Continuing on to the next stage
Development of post K computer (2014 – ) Priority Issues and Challenging Issues Programs (2016 – )Computer simulations create the future

7

Chronology
JFY2010

JFY2020

JFY2015

JFY2025

K computer
System develop

Shared use of K

SPIRE Project

HPCI
post K computer
System development
Priority Issues Program

RIKEN
AICS 2010.7.1

Shared use of post K

Follow up program(to be planned)
Challenging Issues Program

Computer simulations create the future

HPCI Project (1) Established massively parallel computation in Japan

Recovered from the “Lost Decade” of the 2000’s; caught up and even surpassed
the world frontier in HPC

Massively parallel application codes successfully developed and widely spreadamong researchers Produced many great results at the forefront of research

Significantly enhanced the resolution both in precision and spatial and temporalsizes through massively parallel computationCapacity computing (Ensemble computing) addresses uncertainty of highly
complex phenomena and optimization in multi-dimensional spaces

 Pulled up the level of computational science in JapanThe execution of the national strategic program, SPIRE, has quickly andpowerfully pulled up the level of computational science in Japan in a short time
9

HPCI Project (2) Great progress in industrial utilization of supercomputersSupercomputers provide essential infrastructure for enhancing the international
competitiveness of industry

Illustrated the powerful merits for time/cost reduction, improvement of productperformance, search for best design solution, replacing experiment etc.

 Development of HPCI (High Performance Computing Infrastructure)Seamless access to K and other supercomputers in 11 major academic
computers in Japan

Scientists in wide areas of computational science can now accesssupercomputers with easeContributed in the overall level-up of computational science and technology in
Japan

RIKEN AICS has played a key role in all of these aspects!
10Advanced Institute for Computational Science (AICS)
Established in July 2010.

Three Missions

Director Operation of world top-classsupercomputer K for wide communityof users in academia and industry
 Leading edge research through strong
collaborations between computer andcomputational scientists
 Development of post K supercomputer

Deputy Director
Operations & Computer
Technologies Division
Research Division
Flagship 2020 Project
Administrative Division#Personnel: 202 (as of 1 Sep 2017)→ Full-time Researchers：93
Non-Japanese Researchers：17（18%）
Female Researchers ：6（6%）

Computer simulations create the future11

Site of the K Computer & AICS

Kobe
K Computer Mae StationTokyo
423km (263miles)west of Tokyo
Research
Building

Computerbuilding

Computer room 50mx60m=3,000m2
Electric power up to 15MW
Water cooling system

Chillers
Substation Supply

Gas-turbine co-generation 5MW*2

Computer simulations create the future

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K computer
Specifications
 Massively parallel, general purpose
supercomputer No. of nodes : 88,128
 Peak speed: 11.28 Petaflops
 Memory:
1.27 PB
 Network: 6-dim mesh-torus (Tofu)
Top 500 ranking
LINPACK measures the speed andefficiency of linear equation calculations
Real applications require more complex
computations.
 No.1 in Jun. & Nov. 2011
 No.8 in Jun. 2017

Graph 500 ranking“Big Data” supercomputer ranking
Measures the ability of data-intensive loads
 No.1 in Jun. 2017
HPCG ranking
Measures the speed and efficiency ofsolving linear equation using HPCG
Better correlate to actual applications
 No. 1 in Jun. 2017

A well balanced architecture with a good floating point rate and a good memory
Computer simulations create the future

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Operation of K computer
System availability rateannual percentage of time in operation
Scheduledmaintenance
3.8%

Job fillingrate
rate
weekly node utilization
time which is actually used by user jobs over the available
time of the K computer

System down
1.2%=4.6 days/year

Service time
95.0%
2012

JFY2016 statistics

2013

2014

2015

2016

Maintained high filling rate of over 75%

0%

K demonstrates an
2013.4extraordinary level of stability
Computer simulations create the future

AICS Research Teams and Team Leaders
Computational Science

Computer Science

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Particle Physics (Y. Kuramashi)
Condensed Matter Physics (S. Yunoki)
Astrophysics (J. Makino)
Molecular Science (T. Nakajima)
Biophysics (Y. Sugita)
Structural Biology (F. Tama)
Climate Science (H. Tomita)
Data Assimilation (T. Miyoshi)
Disaster Mitigation (S. Ohishi)
Engineering (M. Tsubokura)
Discrete Event Simulation (N. Ito)

System Software (Y. Ishikawa)
Programming Environment (M. Sato)
Processor (K. Sano)
Large-scale Parallel Numerical
Computing Technology (T. Imamura) HPC Usability (H. Matsuba) HPC Programming Framework(N. Maruyama) Advanced Visualization (K. Ono)

Promoting strong collaborations between computer scientists andcomputational scientists
Computer simulations create the future

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Open Software developed by AICS
Application software, Middleware, Language, and Libraries

Software
IHK/McKernalLight-weight OS kernel targeting high end HPC

OS

XcalableMP

Parallel programming language. Awarded HPC
Challenge (Class 2) in SC13 and SC14

Language

KMR

MapReduce data processing tool implemented on K
computerTools

XcryptParallel job control script language Xcrypt
implemented on the K computer

Libraries

EigenExa

Parallel eigenvalue solver. A million dim dense
matrix can be solved in 1 hour on K.

Libraries

HIVE

Visualization system of large data directly on K

Science
software

FDPS

Application development platform for particle
simulations

Particlesimulator

Computer simulations create the future

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Open Software developed by AICS
Software

GENESIS

Parallelized MD library for large biomolecules
scaling up to full K nodes for 108 atoms

Molecular
dynamics

NTChemParallel molecular science software

Quantumchemistry

SCQS

Library for strongly correlated systems withquantum Monte Carlo and DMRG methods

MC andDMRG

CUBE

Unified library for complex fluids including heat,sound, structure, and particles etc.

CFD

SCALE

Basic library for next generation climate simulation
jointly developed by computational and computerscientists

Weatherdynamics

OASIS

Software for discrete events

Socialsimulation

GAMERA

Software for urban earthquake simulation
Gordon Bell Finalist for SC14 and SC15

Earth quake

Computer simulations create the future17

Some Research Highlights on K

Computer simulations create the future18

Some Recent Results from the K computer
Many projects that use K would be difficult or impossible to do elsewhere

Life sciences

Disaster prevention
Cloud resolving NICAM run withless than 1km mesh

Artificial heart and blood flow

Neuronal simulation with 10^13 neurons

Fundamental science

Materials & Energy
Fast Charging
mechanism of
Lithium Ion
battery

Charge-fluctuation
origin of iron-based
superconductors

Coupled earth quake-plate
dynamics-tsunami simulation

Dark matter with
2x1012 particles
Gordon Bell 2012

Engineering
Fluid flow
simulation
accelerates
design oftransport
vehiclesSupernova
explosion throughneutrino heating

Computer simulations create the future

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All atom MD simulations of crowded cellularenvironment of mycoplasma genitalium with GENESIS

Y. Sugita, J. Jung (AICS), M. Feig (Michigan State Univ.)

103 million atoms in a 100nm cubic box
MD simulations were carried out for 100 ns

Computer simulations create the futureHeart Simulator

Hisada & Sugiura (UT)electrocardiogram (ECG)

Multi-scale
simulator of heart
starting frommolecules andbuilding up cells,
tissues, and heart

ultrasonic waves

Heartbeat, blood ejection, coronary circulation
are simulated consistently.
Heart model for each patient can be rebuilt

Applications explored Applied to congenital heart diseases
 Screening for drug-induced irregular heartbeatriskComputer simulations create the future
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Global Climate Simulation (Tomita)
 Previous NICAM simulations with 3.5 km resolution is quite accurate but not able toresolve individual cumulonimbus clouds. Global cloud resolving model with 0.87
km-mesh much closer to the actual process of cumulonimbus development.
 Month-long forecasts of Madden-Julian oscillations in the tropics is realized.

Global cloud resolving model
Weather forecasting and climate
prediction are performed using climate
models. To run a model, we divide theplanet into a 3-dimensional grid, apply
the basic equations, and evaluate theresults.

Miyamoto et al (2013) , Geophys. Res. Lett., 40, 4922–4926, doi:10.1002/grl.50944.

Computer simulations create the future22

3.11 East Japan Earthquake and Tsunami
Coupled calculations of earthquake, crustal deformation, and tsunami

Nankai Trough Quake

Baba (JAMSEC)
Resolution 5m, 6.8 hundred million meshes

Direct comparison with observed records

Planning countermeasures against complex
disasters involving multiple elements

Furumura and Maeda (UT)

Computer simulations create the future23

Disaster Mitigation and Reduction
Earthquake that directly hits Tokyo area

Comparison with E-defence
experiment

Computer simulations create the future

Manufacturing Innovation by HPC
Kato (Univ. of Tokyo), Tsubokura (AICS) K computer is changing the manufacturing process with the analysis
which cannot be made with wind-tunnel measurements.

Examples of the next generation aerodynamic simulation

 Estimation of high-speed
stability during dynamic
maneuvering Estimation of safety in cross-windby dynamic coupling of vehicle
motion and aerodynamics

Computer simulations create the future25Supernova Explosion
Tomoya Takiwaki, Kei Kotake and Yudai Suwa

A supernova explosion is an astronomical event that occurs during the last stellar
evolutionary stages of a massive star's life. The mechanism is not clarified.
K first reproduced the supernova explosion
Support the explosion is driven by the neutrino-heating mechanism

 The supernova starts at the innermost iron core.
 The iron core shrinks by the strong gravitational force. The
gravitational collapse does not stop until the core bounce resulted
from the birth of proto-neutron star. The shock waves generated.
 After the gravitational collapse of iron core, the shock wave generated
by the core bounce goes outer ward.

Tomoya Takiwaki, Kei Kotake and Yudai Suwa, The Astrophysical Journal, Vol. 786(2): 83, 2014
"A COMPARISON OF TWO- AND THREE-DIMENSIONAL NEUTRINO-HYDRODYNAMICSSIMULATIONS OF CORE-COLLAPSE SUPERNOVAE"

Computer simulations create the future26

Data Assimilation (DA) DA bridges simulations and observations, revolutionizing weather
prediction.
 Growing interest in applying DA to other forecasting problems(Climate/Weather, Brain Science, Protein Science, Engineering, etc).

Cyber SpaceReal World

Simulation
Process-Oriented
Deductive Inference

Observed Data
Data-Driven
Inductive Inference

Bridges Simulations and Observations
Computer simulations create the future27

Climate/Weather Forecasting Research (Miyoshi)
BIG DATA ASSIMILATION bridges simulations and observations

Resolution(100m: 100m Big DA)
Simulation

Observation
Observation

Without
Data Assimilation
Simulation(w/o DA)

The prototype system (100m
grid /100 ensemble
simulations and rainfall
distributions observed every
30 sec by phased array radar)can predict sudden torrential
rains!

Resolution : 1km
Simulation(1km DA)

Rainfall distributions

BIG SIMULATION+ BIG DATA

Highlysophisticatedassimilation

Computer simulations create the future

Weather
Forecasting
Revolution
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Capacity Computing
Capacity computing addresses uncertainty of highly complex
phenomena and search for optimal solutions in multi-dimensional
space.

Design of Perovskite Solar Cell
Rapid emergence of asolar cell based on mixed
organic–inorganic halide
perovskites. Solar cell
efficiencies of devices
have increased from 3.8%
in 2009 to 22.1% in 2016.

Computer simulations create the future29

Capacity Computing for a Perovskite Solar Cell
T. Nakajima (AICS)

A2BBʹX6, ABX3
A: CH3NH3, HC(NH2)2, Cs,
B/B’: Metal atoms，49 elements ,X: I, Br, Cl# of possible combination: 11,025
Periodic Table
1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

1

1

H
3

2

19

Rb
55

Cs
87

7

Fr

6

Ca
38

Sr
56

Ba
88

Ra

7

B
13

Mg
20

K
37

6

5

Be
12

Na

4
5

He
4

Li
11

3

18
2

Al
21

22

Sc
39

40

Y
57～71
Lanthanoid

Zr
72

Hf

89～103 104

Actinoid

57～71
Lanthanoid89～103
Actinoid

23

Ti

Rf
57

La
89

Ac

24

V
41

Nb
73

Ta
105

Db
58

Ce
90

Th

Cr
42

Mo
74

W
106

Sg
59

Pr
91

Pa

25

26

Mn
43

Fe
44

Tc
75

Ru
76

Re
107

Bh
60

Nd
92

U

27

45

Hs

77

Pd
78

Ir
109

Mt

61

62

Pm

Sm

93

94

Np

Ni
46

Rh

Os
108

28

Co

Pu

Pt
110

Ds
63

Eu

29

Cu
47

Ag
79

Au
111

Rg
64

Gd

95

96

Am

Cm

30

Zn
48

Cd
80

Hg
112

Cn
65

Tb
97

Bk

31

Ga
49

In
81

Tl
113

Nh
66

Dy
98

Cf

8

C
14

15

Si
32

Ge
50

Sn
82

Pb
114

Fl
67

Ho
99

Es

9

N
P
33

As
51

Sb
83

Bi
115

Mc
68

Er
100

Fm

10

O
16

F
17

S
34

Se
52

Po
116

Lv
69

Tm
101

Md

Computer simulations create the future

Ne

2

18

Cl
35

Ar

3

36

Br
53

Te
84

1

Kr

4

54

I
85

At
117

Ts
70

Yb
102

No

Xe

5

86

Rn

6

118

Og
71

Lu
103

Lr

7

A Perovskite Solar Cell
T. Nakajima (AICS)

51 candidates

All candidate perovskites and their lowest band gaps (in eV)group-14–group-14

group-13–group-15

group-11–group-11

CsSnI30.95

MA2InBiI6

0.88 MA2AgAuBr6

1.27 MA2CuInI6

1.29

FASnI31.00

MA2InSbI6

1.01 MA2CuAuBr6

1.29 FA2AuGaI6

1.44

Cs2GeSnI6

1.04

FA2GaBiI6

1.10 MA2CuAuI6

1.30 MA2AuInI6

1.47

CsSnBr3

1.07

MA2GaBiI6

1.16 MAAuI3

1.34 MA2AuGaI6

1.50

MA2SiSnI6

1.22

MA2InBiBr6

1.18 FA2AgAuI6

1.35

FA2GeSnI6

1.24

FA2InBiI6

1.19 FAAuI3

1.38 group-11–group-15

CsGeI3

1.28

MA2GaSbI6

1.21 MAAuBr3

1.39 MA2AgBiI6

2.09

Cs2GeSnBr6

1.29

Cs2GaBiI6

1.21

MA2CuBiI6

2.11

MASnI3

1.43

Cs2GaBiBr6

1.29 group-9–group-13

MASiI3

1.44

MA2InSbBr6

1.29 Cs2RhInI6

1.42

CsGeBr3

1.56

Cs2GaBiCl6

1.39 FA2RhInI6

1.63

Band gaps

MA2GeSnI6

1.56

Cs2GaSbCl6

1.43 MA2RhGaI6

1.67

FA2SiGeI6

1.66

Cs2InBiBr6

1.45 Cs2RhGaI6

1.68

MA2SiGeI6

1.82

MA2GaPBr6

1.64 Cs2RhInBr6

1.76(0.8-2.2 eV)
Toxic metals
Pb, Hg, Cd,
As, Tlexcluded

MAGeI3

1.83

MA2GaBiBr6

1.72 MA2RhInBr6

1.83

MASnBr3

1.89

MA GaSbBr

1.77

2
6
Computersimulations
create the futuregroup-11–group-13

A Perovskite Solar Cell

A1-xA’xB1-yB’yX1-xX’xY2(1-y)Y’2y(x=0, 0.25, 0.5, y=0, 0.25, 0.5)

# of possible combination: Several millions to ten millions
Screened using Post K computer

Computer simulations create the futureFlagship 2020 Project
Development of Post-K Computer Started in 2014
 AICS appointed as the main organization for thedevelopment of the world’s top-level generalpurpose supercomputer.
 The post K will be used to work on innovative
solutions to current scientific and social issues.

Computer simulations create the future33

Flagship 2020 Project Develop the next Japanese flagship computer, post K,
which is planned to go on line in 2021/2022
 Simultaneously develop a range of application codes,
to run on post K, to help solve major societal andscience issues• Co-design of architecture and application is crucial• Budget:110 billion JPY• Power consumption: 30～40MW（12.7MW in the case of
K computer）

Our aim is to balance various factors, such asi) power consumption,ii) computational performance,iii) user convenience,iv) ability to produce ground-breaking resultscharacterized by its all-around capabilities
compared to any other system in the world in the2020’s.

Priority Issues Program
New technologies for energy
creation, conversion/storage,
and use

Basic science

Creation of new functional
devices and high-performancematerials

Industrial innovation

Integrated simulation systems
induced by earthquake andtsunamiFunctional materials

Disaster prevention

Health and longevity

Personalized and preventive
medicine using big data

エ
ネ
ル
ギ
ー
基
盤
技
術

Energy issues

Climate andenvironment

Drug manufacture

Meteorological global
environmental predictions
using big dataInnovative computing
infrastructure for drug
discovery using AI

Development ofinnovative design andproduction processes

Elucidation of fundamental
laws and evolution of theuniverse

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Advanced Computing

Big Data

Machine Learning(Deep Learning)

Simulation(HPC)
 Big data and big simulation are both essential elements of an integrated
computing research and development.
 Scientific discovery via computational science and data analytics is truly
the “endless frontier”.
35

Global Warming
CO2 Concentration

Scientific evidence forwarming of the climate
system
•
•
•
•
•
•
•
•
•
•

Global temperature rise
Warming oceans
Shrinking ice sheets
Glacial retreat
Decreased snow coverSea level rise
Declining Arctic sea ice
Extreme events
Ocean acidification
・・・

Warning from Royal Society & US National Academy of Sciences
Even if greenhouse gas emissions were to suddenly stop, it would take thousandsof years for atmospheric CO2 to return to its levels before the industrial era.
36

Save the Planet
When I started my scientific career in the early 70s, theworld was bright. There was a strong belief that scienceand technology was able to solve all problems that mightoccur in the future.

Today it is different. We are now living in an endangered
world. The climate threat is becoming more and more
obvious.
Save the planet. But maybe it is too late. Maybe it is too
difficult if not impossible to change the attitudes of people.
“We have met the enemy and he is us” (PoGo).

From Science to SocietySupercomputer has become a fundamental technology
which supports the society today, and pioneers thesociety of tomorrow.

 Continued development of world top-class supercomputeris vital for the world leadership in science and technology.


AICS is developing a world’s top-class supercomputer,“post K” launching in around 2020 to spearhead the quest
for knowledge of human kind.
38

Thank you for your attention!

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