New NESAP Teams Start Prepping Applications for Next-Generation Perlmutter Architecture
Focus is on simulations, data analysis, and machine learning
March 27, 2019
Contact: Kathy Kincade, kkincade@lbl.gov, +1 510 495 2124
The National Energy Research Scientific Computing (NERSC) Center has announced the latest round of NERSC Exascale Science Application Program (NESAP) teams that will focus on simulation, data analysis, and machine learning applications to prepare workloads for NERSC’s next supercomputer, Perlmutter.
Perlmutter, a pre-exascale Cray Shasta system slated to be delivered in 2020, will feature a number of new hardware and software innovations and is the first supercomputing system designed with both data analysis and simulations in mind.
“It is crucial that our broad user base can effectively use the Perlmutter system to run applications and complex workflows,” said Katie Antypas, NERSC Division Deputy and project director for Perlmutter. “We will have a large user engagement, training and readiness effort for simulation, data and learning applications. In addition, new software developed by the Exascale Computing Project will be deployed and supported on the new system.”
NESAP provides researchers an opportunity to prepare application codes for new architectures and to help advance the mission of the Department of Energy's Office of Science. NESAP partnerships allow projects to collaborate with NERSC and HPC vendors by providing access to early hardware, prototype software tools for performance analysis and optimization, special training and exclusive hack-a-thon events with vendor and NERSC staff.
Through NESAP, the participating teams will consider applications in three primary areas:
- NESAP for Simulations (N4S): Cutting-edge simulation of complex physical phenomena requires increasing amounts of computational resources due to factors such as larger model sizes, additional physics and parameter space searches. N4S enables simulations to make effective use of modern high-performance computing platforms by focusing on algorithm and data structure development and implementation on new architectures such as GPUs, exposing additional parallelism and improving scalability.
- NESAP for Data (N4D): To answer today’s most complex experimental challenges, scientists are collecting exponentially more data and analyzing it with new computationally intensive algorithms. N4D addresses data-analysis science pipelines that process massive datasets from experimental and observational science (EOS) facilities like synchrotron light sources, telescopes, microscopes, particle accelerators, or genome sequencers. The goal is seamless integration and data flow between EOS facilities and Perlmutter to enable scalable, real-time data analytics utilizing the GPU architecture on Perlmutter.
- NESAP for Learning (N4L): Machine learning and deep learning are powerful approaches to solving complicated classification, regression, and pattern recognition problems. N4L focuses on developing and implementing cutting-edge machine/deep learning solutions to improve the potential for scientific discovery arising from experimental or simulation data, or in HPC applications by replacing parts of the software stack or algorithms with machine/deep learning solutions optimized for the Perlmutter system and GPU architecture.
The accepted teams are being paired with resources at NERSC, Cray, and NVIDIA, including access to:
- NERSC Application Readiness staff assistance with code profiling and optimization
- Collaboration with and assistance from NVIDIA and Cray engineers
- Training sessions and hack-a-thons
- Early access to GPU nodes on Cori
- Early access to Perlmutter
- Opportunity for a postdoctoral researcher to be placed within your application team (NERSC will fund up to 17 positions)
“We’ve built up a team of application-performance experts at NERSC through the NESAP process for Cori, and we are all really excited to engage a new set of application teams around preparing and optimizing codes for Perlmutter,” said Jack Deslippe, NERSC’s application performance group lead. “As the HPC community transitions to exascale like energy-efficient architectures, the goal of NESAP is to make sure that our user community is poised to make the most of the opportunities that come with new systems like Perlmutter.”
Brandon Cook, an application performance specialist at NERSC, described some of the opportunities and challenges in optimizing applications for Perlmutter. “Perlmutter is a really exciting system that offers the opportunity to accelerate scientific discovery,” he said. “However, taking advantage of all the new features Perlmutter has to offer while maintaining a productive and portable code base is a big challenge for the scientific community. At NERSC, we’re building a strategy to help users move their codes forward portably and productively to make the most out of Perlmutter and to position them for the coming exascale systems and beyond.”
Below are the NESAP teams and the applications they will focus on. Tier 1 teams will have access to the full list of resources described above, while Tier 2 teams will have access to the listed resources with the exception of eligibility for a postdoctoral researcher and a commitment of NERSC application readiness staff time.
Tier 1
PI Institution Project Name Project Category
Dirk Hufnagel (Jim Kowalkowski) |
FNAL/CMS |
CMS Codes |
Data |
Doga Gursoy |
ANL |
TomoPy |
Data |
Julian Borrill |
LBNL/CMB-S4 |
CMB S4/TOAST |
Data |
Kjiersten Fagnan |
JGI |
JGI-NERSC-KBase FICUS Project |
Data |
Maria Elena Monzani |
SLAC |
NextGen Software Libraries for LZ |
Data |
Paolo Calafiura |
LBNL/ATLAS |
ATLAS Codes |
Data |
Perazzo |
SLAC |
ExaFEL |
Data |
Stephen Bailey |
LBNL/DESI |
DESI Spectroscopic Pipeline Codes |
Data |
Yelick |
LBNL |
ExaBiome |
Data |
Benjamin Nachman and Jean-Roch Vlimant |
LBNL; Caltech |
Accelerating High Energy Physics Simulation with Machine Learning |
Learning |
Christine Sweeney |
LANL |
ExaLearn Light Source Application |
Learning |
Kris Bouchard |
LBNL |
Union of Intersections |
Learning |
Marc Day |
LBNL |
FlowGAN |
Learning |
Shinjae Yoo |
BNL; Columbia |
Extreme Scale Spatio-Temporal Learning |
Learning |
Zachary Ulissi |
CMU |
Deep Learning Thermochemistry for Catalys Composition Discovery/Optimization |
Learning |
Annabella Selloni, Robert DiStasio and Roberto Car |
Princeton; Cornell |
Quantum ESPRESSO |
Simulation |
Art Voter |
LANL |
EXAALT (LAMMPS) |
Simulation |
Bhattacharjee |
PPPL |
XGC1, GENE |
Simulation |
Carleton DeTar, Balint Joo |
Utah; JLAB |
USQCD |
Simulation |
David Green |
ORNL |
ASGarD (Adpative Sparse Grid Discretization) |
Simulation |
David Trebotich |
LBNL |
Chombo-Crunch |
Simulation |
Emad Tajkhorshid |
UIUC |
NAMD |
Simulation |
Hubertus van Dam |
BNL |
NWChemEx |
Simulation |
Josh Meyers |
LLNL |
ImSim |
Simulation |
Marco Govoni |
ANL |
WEST |
Simulation |
Mauro Del Ben |
LBNL |
BerkeleyGW |
Simulation |
Noel Keen |
SNL |
E3SM |
Simulation |
Pieter Maris |
Iowa State |
MFDN |
Simulation |
Vay, Almgren |
LBNL |
WarpX, AMReX |
Simulation |
Tier 2
PI Institution Project Name Project Category
Andrew J. Norman |
FNAL |
Neutrino Science with NOvA and DUNE |
Data |
Stefano Marchesini |
LBNL |
Exascale Computational Imaging for Next Generation X-ray and Electron Sciences |
Data |
Harinarayan Krishnan |
LBNL |
Streaming X-ray Photon Correlation Spectroscopy for Next Generation Light Sources |
Data |
Chuck Yoon |
SLAC/ Stanford University |
Real-time Unsupervised Learning at Scale |
Learning |
Daniel Jacobson |
ORNL |
CoMet |
Learning |
Frank S. Tsung |
UCLA |
KRR-PIC: A data-centric approach for the simulation of fast electron transport in IFE plasmas. |
Learning |
Hector Garcia Martin |
LBNL |
Protein design through variational autoencoders |
Learning |
Paolo Calafiura |
LBNL |
HEP.TrkX |
Learning |
Ravi Prasher |
LBNL, UC Berkeley |
Generation of Optical Metamaterial Designs using Generative Adversarial Networks (metaGAN) |
Learning |
William Tang |
Princeton |
Fusion Recurrent Neural Networks (FRNN) Code |
Learning |
Choong-Seock Chang |
PPPL |
XGC1 |
Simulation |
Christopher J. Mundy |
PNNL |
CP2K |
Simulation |
Colin Ophus |
LBNL |
Very large scale image simulation for scanning transmission electron microscopy |
Simulation |
Eddie Baron |
University of Oklahoma |
PHOENIX/3D |
Simulation |
Francois Gygi |
UC Davis |
Qbox |
Simulation |
Haixuan Xu |
UT Knoxville |
High Dimensional Energy Landscape for Complex Systems |
Simulation |
Huang, Zhenyu (Henry) |
PNNL; ANL; NREL |
ExaSGD |
Simulation |
James Elliott |
SNL |
MiniEM |
Simulation |
James R. Chelikowsky |
UT Austin |
PARSEC |
Simulation |
John Dennis |
NCAR |
CESM |
Simulation |
Mark S. Gordon |
Ames Laboratory |
GAMESS |
Simulation |
Martijn Marsman |
University Vienna |
VASP |
Simulation |
Noel Keen |
LBNL |
WRF (Weather Research and Forecasting model) |
Simulation |
Salman Habib |
ANL |
HACC |
Simulation |
Stephen Jardin |
PPPL |
M3D-C1 |
Simulation |
Vikram Gavini |
University of Michigan |
Large-scale electronic structure studies on extended defects |
Simulation |
Weiming An, Warren Mori, Viktor K. Decyk |
UCLA |
QuickPIC: A unique tool for plasma based linear collider designs and real time steering of FACET II experiments |
Simulation |
Weixing Wang |
PPPL |
GTS (Gyrokinetic Tokamak Simulation code) |
Simulation |
William Detmold |
MIT |
qua |
Simulation |
About NERSC and Berkeley Lab
The National Energy Research Scientific Computing Center (NERSC) is a U.S. Department of Energy Office of Science User Facility that serves as the primary high performance computing center for scientific research sponsored by the Office of Science. Located at Lawrence Berkeley National Laboratory, NERSC serves almost 10,000 scientists at national laboratories and universities researching a wide range of problems in climate, fusion energy, materials science, physics, chemistry, computational biology, and other disciplines. Berkeley Lab is a DOE national laboratory located in Berkeley, California. It conducts unclassified scientific research and is managed by the University of California for the U.S. Department of Energy. »Learn more about computing sciences at Berkeley Lab.