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SCAI SuperComputing Application & Innovation CINECA Sanzio Bassini – March 2018

SCAI SuperComputing Application & Innovation CINECA · 2009 2012 2016 2019 2021/2022 IBM SP6 Power6 Fermi IBM BGQ PowerA2 Marconi Lenovo Xeon+KNL To be defined Scalar + Vector and

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Page 1: SCAI SuperComputing Application & Innovation CINECA · 2009 2012 2016 2019 2021/2022 IBM SP6 Power6 Fermi IBM BGQ PowerA2 Marconi Lenovo Xeon+KNL To be defined Scalar + Vector and

SCAISuperComputing Application &

InnovationCINECA

Sanzio Bassini – March 2018

Page 2: SCAI SuperComputing Application & Innovation CINECA · 2009 2012 2016 2019 2021/2022 IBM SP6 Power6 Fermi IBM BGQ PowerA2 Marconi Lenovo Xeon+KNL To be defined Scalar + Vector and

• Private non for Profit Organization

• Founded in 1969 by Ministry of Public Education now under the control of Ministry for Education, University and Research

• Consortium structure

• 70 Universities

• Ministry of University and research

• CNR, INFN, INAF, OGS, SZN

• CREA, INDIRE, INVALSI

• Main premises in Bologna, point of presence in Milan and Rome

The Consortium

March, 2018 Cineca - SuperComputing Applications & Innovations 2

Page 3: SCAI SuperComputing Application & Innovation CINECA · 2009 2012 2016 2019 2021/2022 IBM SP6 Power6 Fermi IBM BGQ PowerA2 Marconi Lenovo Xeon+KNL To be defined Scalar + Vector and

OPA

New ETH-25Gbit

GSSMarconi A1 - OPA

GSS

tapeFibre SW

servers Cloud(BigData & AI)

Marconi A2 - OPA

Marconi A3 - OPA

NFS Servers

FEC Servers

Login Gateway

Upgrade, 4 new driver10Tbyte tapes: 30PByteMax capacity

5100

TMS

Mellanox

FDR

InternetHBP

PRACE/EUDATINFN

Key to deliver value

ETH-core + MellanoxGateway

ViZ

D.A.V.I.D.E.(prototype) AI + NN

Marconi A4 - OPA

6600 Server nodes

800 Server nodes

HPC infrastructure design point

March, 2018 3Cineca - SuperComputing Applications & Innovations

Page 4: SCAI SuperComputing Application & Innovation CINECA · 2009 2012 2016 2019 2021/2022 IBM SP6 Power6 Fermi IBM BGQ PowerA2 Marconi Lenovo Xeon+KNL To be defined Scalar + Vector and

HPC and Verticals

Value delivered to users

Big

DA

TA

HW infrastructure(clusters, storage, network, devices)

VA

LUE

Acc

eler

ated

co

mp

uti

ng

AI

3D

Viz

Hig

hTh

rou

ghp

ut

Co

nn

ecto

rs t

o o

ther

in

fras

tru

ctu

res

pro

cure

men

tco

des

ign

Applications integration (Meteo, Astro, Materials, Visit, Repo, Eng. , Analytic, etc…)

DA

TA

HW infrastructure(clusters, storage, network, devices)

VA

LUE

CO

MP

UTE

pro

cure

men

tco

des

ign

SolutionsResources (HPC, HTC, Cloud, Viz, etc.)

Support, Consultancy, Training

SER

VIC

ES

AP

PLI

CA

TIO

NS

PEO

PLE

March, 2018 4Cineca - SuperComputing Applications & Innovations

Application Domains Solutions

Page 5: SCAI SuperComputing Application & Innovation CINECA · 2009 2012 2016 2019 2021/2022 IBM SP6 Power6 Fermi IBM BGQ PowerA2 Marconi Lenovo Xeon+KNL To be defined Scalar + Vector and

Top500 (november 2017)

March, 2018 Cineca - SuperComputing Applications & Innovations 5

IBM SP6 5376

IBM SP6 5376

IBM PLX GPU

IBM PLX GPU

IBM BG / Q

IBM BG / Q

IBM BG / Q

IBM BG / Q

IBM BG / Q

IBM BG / Q

IBM BG / Q

IBM BG / Q

IBM BG / Q

MARCONI

A2MARCONI

A2MARCONI

A2+A3

GIU-10 NOV-10 GIU-11 NOV-11 GIU-12 NOV-12 GIU-13 NOV-13 GIU-14 NOV-14 GIU-15 NOV-15 GIU-16 NOV-16 GIU-17 NOV-17

Page 6: SCAI SuperComputing Application & Innovation CINECA · 2009 2012 2016 2019 2021/2022 IBM SP6 Power6 Fermi IBM BGQ PowerA2 Marconi Lenovo Xeon+KNL To be defined Scalar + Vector and

European funded R&D

March, 2018 Cineca - SuperComputing Applications & Innovations

HPC infrastructure

Energy efficiency

Center of Excellence

Material Science

Life Science

6

Digital infrastructure

EnvironmentFabric of the future

Industry 4.0

Multimedia / Cultural Heritage

Low Power Microprocessor

PPIHBP

New

AIDA EPEEC

ICARUS

Page 7: SCAI SuperComputing Application & Innovation CINECA · 2009 2012 2016 2019 2021/2022 IBM SP6 Power6 Fermi IBM BGQ PowerA2 Marconi Lenovo Xeon+KNL To be defined Scalar + Vector and

Collaborations with qualified national players

• Eni E&P Research– HPC system management– Production management– Applications development– Innovation technology

• Protezione Civile / SMR Regione Emilia Romagna– Operation numerical weather forecast– Data Post processing

• ARPA Piemonte– Environmental numerical forecast

• Unipol– Risk management– Big data

• ISTAT– Web crawlers– Predictive analysis

• Telethon– Integrated peer review– Repository genomic data

• Human Technopole

March, 2018 Cineca - SuperComputing Applications & Innovations 7

Page 8: SCAI SuperComputing Application & Innovation CINECA · 2009 2012 2016 2019 2021/2022 IBM SP6 Power6 Fermi IBM BGQ PowerA2 Marconi Lenovo Xeon+KNL To be defined Scalar + Vector and

Why invest in HPC?

March, 2018 Cineca - SuperComputing Applications & Innovations 8

HPC is at the core of major advances and innovations in the digital age

Strategic value for scienceHPC enables breakthrough science

disease treatment; new therapies; brain; climate; chemistry;new materials; cosmology, astrophysics; high-energy physics;environment; transportation, earthquakes, etc.,

Strategic value for IndustryMarket potential: new products, design and production cycles,decision processes, costs, resource efficiency, etc.

National security and defenseComplex encryption technologies, terrorism, forensicscyber attacks, nuclear simulations

Brain

Drug discovery

Climate Cosmology

Defense

Materials

Security

Aero space

Page 9: SCAI SuperComputing Application & Innovation CINECA · 2009 2012 2016 2019 2021/2022 IBM SP6 Power6 Fermi IBM BGQ PowerA2 Marconi Lenovo Xeon+KNL To be defined Scalar + Vector and

HPC ROI: Economic Models For Financial ROI And Innovation From HPC Investments

March, 2018 Cineca - SuperComputing Applications & Innovations 9

This study is based upon work funded by the U.S. Department ofEnergy Office of Science, Office of Advanced Scientific ComputingResearch, and the National Nuclear Security Administration, under award number DE-SC0012576.

Database Demographics

Page 10: SCAI SuperComputing Application & Innovation CINECA · 2009 2012 2016 2019 2021/2022 IBM SP6 Power6 Fermi IBM BGQ PowerA2 Marconi Lenovo Xeon+KNL To be defined Scalar + Vector and

March, 2018 Cineca - SuperComputing Applications & Innovations 10

The Financial ROI models: ROI based on revenues/GDP generated, divided by HPC investmentROI based on cost-savings and/or profits generated, divided by HPC investmentROI based on jobs created (and the HPC investment required per job created)

Results continue to indicate very substantial returns for investments in HPC

Primary Financial ROI Results for the year 2016• $ 515 dollars on average in revenue per dollar of HPC invested.• $ 52 dollars on average of profits (or cost savings) per dollar of HPC invested.• 2,335 jobs were created across these financial ROI projects

EU: ~33% of GDP and ~60 million jobsUSA: ~55% of GDP For 97% of industry using HPC: it is key for innovating

HPC investments are related to improved economicsuccess and increased scientific innovation

Page 11: SCAI SuperComputing Application & Innovation CINECA · 2009 2012 2016 2019 2021/2022 IBM SP6 Power6 Fermi IBM BGQ PowerA2 Marconi Lenovo Xeon+KNL To be defined Scalar + Vector and

March, 2018 Cineca - SuperComputing Applications & Innovations 11

Page 12: SCAI SuperComputing Application & Innovation CINECA · 2009 2012 2016 2019 2021/2022 IBM SP6 Power6 Fermi IBM BGQ PowerA2 Marconi Lenovo Xeon+KNL To be defined Scalar + Vector and

March, 2018 Cineca - SuperComputing Applications & Innovations 12

Page 13: SCAI SuperComputing Application & Innovation CINECA · 2009 2012 2016 2019 2021/2022 IBM SP6 Power6 Fermi IBM BGQ PowerA2 Marconi Lenovo Xeon+KNL To be defined Scalar + Vector and

Cineca Roadmap

2009 2012 2016 2019 2021/2022

IBM SP6Power6

FermiIBM BGQPowerA2

MarconiLenovoXeon+KNL

To be definedScalar + Vector and / orAccelerator

To be definedScalar + Vector and / orAccelerator

100TF1MW

2PF1MW

11PF+9PF

3.5MW

50PF+10PF

~4MW

>250PF+>20PF~8MW

20x

5x

5x

1x

(latency cores)

5x

2x

(latency cores)

Procurement in

progress

Paradigm

change

10x

(in total)

Pre-exascale

- Project -

Page 14: SCAI SuperComputing Application & Innovation CINECA · 2009 2012 2016 2019 2021/2022 IBM SP6 Power6 Fermi IBM BGQ PowerA2 Marconi Lenovo Xeon+KNL To be defined Scalar + Vector and

Bologna Big Data Science Park

Conference and Education Center

«Ballette innovation and creativity center»

ECMWF Data CenterCINECA & INFN Exascale Supercomputing center

Competence center Industry 4.0

Protezione civile and regional agency for development and

innovation

Enea centerIOR biobank

University centers

Agenzia Nazionale Meteo

BIG DATA FOUNDATION

March, 2018 14Cineca - SuperComputing Applications & Innovations

Page 15: SCAI SuperComputing Application & Innovation CINECA · 2009 2012 2016 2019 2021/2022 IBM SP6 Power6 Fermi IBM BGQ PowerA2 Marconi Lenovo Xeon+KNL To be defined Scalar + Vector and

LincoSimProblem:

the European shipbuilding industry is still based on traditional

ways of working where the design process involves expensive

experimental iterations in the naval tank to evaluate the

prototype's performance

Page 16: SCAI SuperComputing Application & Innovation CINECA · 2009 2012 2016 2019 2021/2022 IBM SP6 Power6 Fermi IBM BGQ PowerA2 Marconi Lenovo Xeon+KNL To be defined Scalar + Vector and

Solution:

Automating the entire design process with an application that exploits HPC but

leaves the designer free to take care only of what he needs (and knows), based

only on open source tools

Impact:

The designer can explore an enormously higher number of configurations by

spending the same time / money

Page 17: SCAI SuperComputing Application & Innovation CINECA · 2009 2012 2016 2019 2021/2022 IBM SP6 Power6 Fermi IBM BGQ PowerA2 Marconi Lenovo Xeon+KNL To be defined Scalar + Vector and

Problem:

Nolan wants to remain competitive by reducing development

time and costs by moving from a traditional production with

many expensive prototypes to one that completely integrates

the simulation in the design process

Page 18: SCAI SuperComputing Application & Innovation CINECA · 2009 2012 2016 2019 2021/2022 IBM SP6 Power6 Fermi IBM BGQ PowerA2 Marconi Lenovo Xeon+KNL To be defined Scalar + Vector and

Solution:

Automate the entire design process with an application that leverages the HPC

and combines the 4 steps of a helmet design: external aerodynamics, thermal,

aero acoustics and crash tests

Impact:

Nolan is able to produce a new model of helmet saving 3 months (-20%)

compared to the traditional process

Page 19: SCAI SuperComputing Application & Innovation CINECA · 2009 2012 2016 2019 2021/2022 IBM SP6 Power6 Fermi IBM BGQ PowerA2 Marconi Lenovo Xeon+KNL To be defined Scalar + Vector and

Automotive Innovation

OptimizedBaseline

Solution:

Fast Morphing to dynamically optimize the size of the chosen object to

achieve the optimization of the desired parameters and translate them into

a format immediately achievable in 3D printing

Impact:

By changing the shape of the airbox you can earn up to 14hp on the 12

cylinder engine

Page 20: SCAI SuperComputing Application & Innovation CINECA · 2009 2012 2016 2019 2021/2022 IBM SP6 Power6 Fermi IBM BGQ PowerA2 Marconi Lenovo Xeon+KNL To be defined Scalar + Vector and

Solution:

Implement a solution that combines an Artificial Intelligence engine with a shape

optimization system for external aerodynamics, dramatically reducing the

computational impact of optimization and reducing the need for tuning of the specialist

Impact:

The time-to-result of the process is reduced by a factor of 20 and the intervention time

of the specialist is reduced by a factor of 100

Page 21: SCAI SuperComputing Application & Innovation CINECA · 2009 2012 2016 2019 2021/2022 IBM SP6 Power6 Fermi IBM BGQ PowerA2 Marconi Lenovo Xeon+KNL To be defined Scalar + Vector and

Problem:

Brabant Alucast wants to reduce the number of discarded prices

caused by defects (air bubbles) introduced in the die casting process

Solution:

Studying the problem means facing it with multiphysics simulations

(multi-phase, thermal, etc.) high fidelity, impossible to deal with the

standard software of the sector and without HPC

Page 22: SCAI SuperComputing Application & Innovation CINECA · 2009 2012 2016 2019 2021/2022 IBM SP6 Power6 Fermi IBM BGQ PowerA2 Marconi Lenovo Xeon+KNL To be defined Scalar + Vector and

Problem:

TEXA produces black boxes for fleet tracking and insurance services

(claims reconstruction).

Solution:

4 PoC tools combined in a modular dashboard for predictive

maintenance services on cars and motorcycles

Impact:

When fully operational, the company estimates that the new services

can make about € 400k profit per year.

Page 23: SCAI SuperComputing Application & Innovation CINECA · 2009 2012 2016 2019 2021/2022 IBM SP6 Power6 Fermi IBM BGQ PowerA2 Marconi Lenovo Xeon+KNL To be defined Scalar + Vector and

Problem:

The traditional systems of artificial vision for the recognition of defects in porcelain

stoneware tiles are in crisis if the texture is not very contrasted or the colors are very soft.

Solution:

Optimize a solution based on Deep Learning techniques through training on HPC

systems and evaluate on effectiveness benchmarks the effectiveness compared to

traditional methods

Impact:

Increase product performance by allowing a start-up new company to remain competitive

Page 24: SCAI SuperComputing Application & Innovation CINECA · 2009 2012 2016 2019 2021/2022 IBM SP6 Power6 Fermi IBM BGQ PowerA2 Marconi Lenovo Xeon+KNL To be defined Scalar + Vector and

Problem

Measuring intracranial pressure can save lives

from accident or serious illness.

Unfortunately it requires the insertion of probes

into the brain.

Solution:

Vittamed Neurosciences, proposes to measure

the pressure in a non-invasive way. Calibrating

the instrument requires hundreds of 3D

simulations of blood flow in the ophthalmic

artery.

Impact:

An easy-to-use life-saving tool, a "disruptive

technology" in the biomedical sector.

Page 25: SCAI SuperComputing Application & Innovation CINECA · 2009 2012 2016 2019 2021/2022 IBM SP6 Power6 Fermi IBM BGQ PowerA2 Marconi Lenovo Xeon+KNL To be defined Scalar + Vector and

March, 2018 Cineca - SuperComputing Applications & Innovations 25

Three reasons for adopting modeling in pharmaceutical industry: • Increasing complexity of the drug products in terms of

design, development and production • Regulatory authorities (FDA, EMA and IAFA) mandates the

use of Quality by Design principles in the process design and manufacturing of drug products.

• Business (e.g. shortening of the time to market, LCL, Industrial operations)

Why modelling in pharma industry

regulatory authorities encourage modelling and

simulation to assureproductquality HPC infrastructures

will be soon necessary

high complexity of

products and processes

HPC infrastructures will

be soon necessary

Page 26: SCAI SuperComputing Application & Innovation CINECA · 2009 2012 2016 2019 2021/2022 IBM SP6 Power6 Fermi IBM BGQ PowerA2 Marconi Lenovo Xeon+KNL To be defined Scalar + Vector and

Case study: tailoring a filling system

March, 2018 Cineca - SuperComputing Applications & Innovations 26

Down-scale of a factor 2 on the system size (50g simulated vs.

300g in reality) 5M poly-disperse particles with realistic particle

size.

Run on CINECA’s Marconi on 720 CPSs for 8-10 days to simulate

few tens of doses, 4K doses would be the optimal target.

• Realistic dispersion of particles

• Realistic particle size

• Almost realistic plant size

• Strong computer time limitation

Page 27: SCAI SuperComputing Application & Innovation CINECA · 2009 2012 2016 2019 2021/2022 IBM SP6 Power6 Fermi IBM BGQ PowerA2 Marconi Lenovo Xeon+KNL To be defined Scalar + Vector and

27

Approaching disease-specific poly-pharmacology by connecting drugs with biological targets and diseases

Genome-wide molecular docking simulations will predict

• Drug Efficacy

• Drug Safety

• Averse Effects

• Novel Use of Known Drugs

Genome-wide molecular docking

March, 2018 Cineca - SuperComputing Applications & Innovations

Page 28: SCAI SuperComputing Application & Innovation CINECA · 2009 2012 2016 2019 2021/2022 IBM SP6 Power6 Fermi IBM BGQ PowerA2 Marconi Lenovo Xeon+KNL To be defined Scalar + Vector and

LiGen™ Push to the limit software optimization on standard hardware

• Develop energy and resource efficient algorithms

• Use self‐functionalities to adapt and scale-out the application

• Ligand: 100 Million

• Targets: 1

• Docking time: 30 sec

• 2048 CPU cores

• UNICODE / Flat file

• Wall Time: 407 hours (17 Days)

• Total Cost*: 83K

• Ligand: 1 Billion

• Targets: 10

• Docking time: 3 sec

• 1 Million CPU / GPU / MIC cores

• Binary / Database

• Wall Time: 8 hours

• Total Cost*: 833K

As Is To Be

Total Cost = 100 M Ligands X 1 Targets X 30/sec for each Dock X 0.1 Euro /hour

March, 2018 Cineca - SuperComputing Applications & Innovations 28

Development Roadmap of LiGen™• Better Database Architectures• Faster I/O• Deeper Hardware / Software integration• Ad Hoc Hardware • New Evaluation Functions Based on Artificial Intelligence

Page 29: SCAI SuperComputing Application & Innovation CINECA · 2009 2012 2016 2019 2021/2022 IBM SP6 Power6 Fermi IBM BGQ PowerA2 Marconi Lenovo Xeon+KNL To be defined Scalar + Vector and

Current Collaborations with Industrial Companies

March, 2018 Cineca - SuperComputing Applications & Innovations 29

• Altran: Engineering and R&D services (Torino)

• Amet: Engineering Company (Torino)

• Chiesi farmaceutici: Innovation in healthcare (Parma)

• Dallara Automobili (Parma)

• Eni Oil & Gas (Milano)

• Elica hoods (Ancona)

• Ferretti Yachts (Forlì)

• Nolan Group: motorbike helmet (Bergamo)

• OlsaGroup: Optical Lighting Systems (Torino)

• R&D CFD: Computational Fluid Dynamics (Modena)

• RED Fluid Dynamics: Research & development in Fluid Dynamics (Rimini)

• Unipol Group: insurance (Bologna)