The Austrian Center of Scientific Computing

The Austrian Center of Scientific Computing

The Austrian Center of
Scientific Computing
– Research, Education and HPC Systems –
ACSC Mission and Structure
Current Achievements and Future Ideas
Supercomputers MACH and LEO3
Example Research Projects
28.02.2012 – Neusiedl am See
Marco Barden
[email protected]
Dirk Draheim
[email protected]
Austrian Centre for Scientific Computing
HPC interest association
Founded in October 2010
Open for all Austrian:
Universities
Universities of applied sciences
Research institutes
Mission
Communication and application of HPC
knowledge
Coordination of research and education
Joint HPC initiatives
ACSC Current Members
Leopold-Franzens-University, Innsbruck
Medical University of Innsbruck
Johannes-Kepler-University, Linz
RISC Software GmbH, Hagenberg
University of Applied Sciences Oberösterreich
Paris-Lodron-University, Salzburg
Salzburg Research
University of Applied Sciences Salzburg
Paracelsus Medical University, Salzburg
University of Applied Sciences St. Pölten
University of Applied Sciences Wiener Neustadt
ACSC Organization
Board of Partners
Gabriele Kotsis (Uni Linz) [email protected]
Sabine Schindler (Uni Innsbruck) [email protected]
Peter Zinterhof (Uni Salzburg) [email protected]
Thomas Schrefl (UoA St. Pölten) [email protected]
Work Groups
Infrastructure
Speaker: Dirk Draheim (Uni Innsbruck) [email protected]
Research
Speaker: Marian Vajtersic (Uni Salzburg) [email protected]
International Coordination
Speaker: Gabriele Kotsis (Uni Linz) [email protected],
Michael Krieger (RISC Software GmbH) [email protected]
Education
ACSC Membership
Membership: Memorandum of Understanding
(at level of University’s chancellors)
New members are welcome!
Benefits:
joint research
joint education
joint infrastructure
Access to ACSC infrastructure:
Lightweight test-access
Buy-in
Fee-based access
Extension to existing machine
Server housing
Exchange of CPU time
Infrastructure Initiatives
of ACSC Partners in 2011
MACH Supercomputer
SGI Ultraviolet Shared Memory Computer
Located in Linz
EUR 1 Million from University of Linz
EUR 1 Million from University of Innsbruck
Accompanied/advised by University of Salzburg
Further extension planned in 2013
LEO3 Supercomputer
Intel-based cluster computer
Located in Innsbruck
EUR 1 Million from University of Innsbruck
MACH Supercomputer
SGI Altix UV 1000 (Ultraviolet) – SGI flagship
≈ 2000 cores, 128 nodes
1 partition (single system image)
Processor Intel XEON E78837 Westmere-EX:
8 cores, 2.67 GHz (turbo mode 2.8 GHz)
RAM: 8 GB per core = 16 TB
Storage 58 TB SCRATCH space (XFS)
Global Shared Memory:
NUMAlink 5 interconnect (120 Gbit/s,<1µs)
Maximum single system image configuration
OS: SUSE Enterprise Linux 11
Altair PBS Pro Fair Scheduler
Linz – Innsbruck network connection:
up to 10 GBit via ACONet (currently: 1GBit exploited)
MACH – Cooperation
Joint administration:
root rights for both Linz & Innsbruck, ssh-access
Lightweight access:
Via user account management at each university
Agile: automatic fair scheduling + exceptions possible
Software stacks and licensing for both universities
LEO3 Supercomputer
≈ 2000 cores, 162 nodes
324 Intel Xeon X5650 processors:
6 cores, 2.67 GHz
~18 TFlops measured Linpack performance
RAM 2 GByte per core = 4 TByte
Infiniband QDR 4x interconnect (40 Gbit/s)
62 TB SCRATCH space (GPFS)
3 GPU Nodes with 2 NVIDIA Tesla cards each
(M9020)
LEO3 Supercomputer
ACSC Software − Products & Packages
Structural analysis, finite elements
(engineering, civil engineering, …)
Abaqus, Ansys, Nastran
Computational fluid dynamics
(astrophysics, meteorology, fluid mechanics, …)
Flash, Gadget, Flow-3d, WRF, Rams, Eulag
Molecular dynamics (chemistry, pharmaceutics, …)
Gaussian, Amber, Q-Chem, Crystal
Statistical computing (economics, …)
R, Stata
Computational packages
Matlab, Mathematica, Maple
ACSC Software − Tools & Libraries
Development and analysis
C, C++, FORTRAN:
compiler, profiler, debugger (Intel, Portland, GNU)
OpenMP (Open Multi-Processing)
MPI (Message Passing Interface)
Totalview (debugger, supporting OpenMP, MPI, …)
Mathematical and scientific libraries:
MKL (Intel Math Kernel Library), FFTW (Fastest Fourier
Transform in the West), GSL (Gnu Scientific Library),
DEAL.II (Finite Element Differential Equations Analysis
Library), HDF5 (Hierarchical Data Format), Netcdf
(Network Common Data Format), UDUnits (UniData
Units)
Data processing and visualization
IDL, CDO, NCL, NCView, Povray
ACSC Workshops
Annual ACSC Workshop
(edition 2011: “Future Tools & Topics”)
“European Strategies for Computing
Infrastructures”
Local HPC events (e.g. Innsbruck):
Annual Scientific Computing Workshop
DK+CIM Winterschool Obergurgl
HPC Seminar
(Research Platform Scientific Computing)
International High-End Visualization Workshop
(6 editions already)
ACSC Research – Example Projects
Ariane 5 stability
Seismic resistance of buildings
Barrage simulation
Modelling moving hillsides
Simulation of protein flexibility
Gold nanofilament for biotechnology
Hydration of highly charged ions
Extremely wide range of research areas in ACSC:
Mathematics, computer science, physics, geography,
meteorology, chemistry, pharmaceutics, economics,
archaeology, psychology, architecture, civil engineering, …
Ariane 5 Stability
Michael Oberguggenberger,
Alexander Ostermann,
(Technical) Mathematics
Simulation of light alloy
structures
Failure prediction
Investigation into driving forces:
plate thickness, elasticity,
temperature, pressure
Prediction of fractures
Seismic Resistance of Buildings
Christoph Adam,
Institute of Basic Sciences in Civil
Engineering
SEISMID: combining experiments
with numerical modelling of
inelastic deformation
Modelling of old brick stone
architecture
Estimation of seismic resistance of
old buildings
Barrage Simulation
Bernhard Valentini,
Günter Hofstetter,
Institute of Basic Sciences in
Civil Engineering
Zillergründl Barrage
(height: 186m)
Mechanical model scale:
1:200
Destructive burst test
Comparison with numerical
simulation
Replacing tests by costsaving simulations
Modelling Moving Hillsides
Barbara Schneider-Muntau,
Division of Geotechnical and Tunnel Engineering
Slow moving rocks are a threat
Simulation by viscous drag models
Validation by measurements
Prediction of movement velocity dependent on
hillside groundwater levels
assumed groundwater level
Simulation of Protein Flexibility
Klaus Liedl,
Theoretical Chemistry
Prediction of protein
flexibility by simulation
Protein flexibility determines
properties
Toxin and antitoxin research
New flu sera
Gold Nanofilaments for Biotechnology
Stefan Huber, Michael Probst,
Institute of Ion Physics and Applied Physics
Gold nanofilament:
10.000 times thinner than hair
Substantially altered physical properties:
melting point 100°C instead of 1065°C
Simulation of surfactant molecule coating
Hydration of Highly Charged Ions
Bernd Rode, Institute for
Theoretical Chemistry
Explanation of properties
(hydration and the impact on
hydrolyses) of ions in water
Simulation at the level of
quantum mechanics
Already investigated:
+4-charge: cerium, zirconium, hafnium, uranium
+3-charge: aluminium, iron, cerium, lanthanum, arsenic, iridium
-3-charge: phosphate, arsenic
Example stabilities until start of hydrolyses
Iridium: 300 years
Arsenic: 1 picosecond
Doctoral School
Computational Interdisciplinary Modelling
DK+ Programme by FWF
University of Innsbruck
10 Professors
24 PhD students
Applied & basic research from:
Astro-, plasma & molecular physics
Civil engineering
Mathematics
Computer science
HPC Driving the Computer Business
The trend of the server unit mix
2003
2008
2013
HPC
Web
HPC
HPC
Web
Web
Enterprise
Enterprise
Enterprise
Source: Andreas von Bechtolsheim. The Road from
Peta to ExaFlop. International Supercomputing
Conference 2009.
Conclusions
Austrian Centre for Scientific Computing:
mission, members, organization, …
ACSC Infrastructure:
LEO 3, MACH, Software, …
ACSC Research (example projects):
materials science, civil engineering,
geophysics, pharmaceutics, biotechnology
ACSC Education:
doctoral school CIM at the University of
Innsbruck
Thank you very much
for your attention!