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Primeur weekly 2018-10-08

Special

Where did the first 500 million euro invested by the European Horizon 2020 programme go? ...

Focus

World's first ARM-based supercomputer Isambard is ready for science ...

Exascale supercomputing

New European project ESCAPE-2 on exascale computing for numerical weather prediction gets under way ...

Berkeley Lab, Oak Ridge, and NVIDIA team breaks exaop barrier with deep learning application ...

Coming soon to exascale computing: Software for chemistry of catalysis ...

Quantum computing

ORNL researchers advance quantum computing, science through six DOE awards ...

Berkeley Lab to build an advanced quantum computing testbed ...

Berkeley Lab to push quantum information frontiers with new programmes in computing, physics, materials, and chemistry ...

Berkeley Quantum to accelerate innovation in quantum information science ...

Quantum software company Zapata Computing adds Clark Golestani to Board ...

Defects promise quantum communication through standard optical fiber ...

Focus on Europe

Atos and the University of Reims launch ROMEO, one of the most powerful supercomputers in the world, under the sponsorship of Cedric Villani ...

Special Edition of Open e-IRG Workshop under the Austrian EU Presidency will focus on relationship between Open Science, FAIR data and EOSC ...

Goethe University to develop green supercomputer for science ...

Calling on HPC experts and enthusiasts to propose tutorials and workshops for ISC 2019 ...

ISC 2019 calls for research paper submission by December 12, 2018 ...

Middleware

USC ISI to pilot Cyberinfrastructure Center of Excellence for National Science Foundation ...

Hardware

Tintri co-founder Mark Gritter joins Tintri by DDN as CTO to lead analytics and server virtualization vision ...

DDN simplifies the AI data centre with NVIDIA ...

New research could lead to more energy-efficient computing ...

Applications

New simulation sheds light on spiraling supermassive black holes ...

DNA unzipped, turned around, and rezipped ...

Dark Energy Survey releases first year value-added data products ...

A quantum leap toward expanding the search for dark matter ...

HP-CONCORD paves the way for scalable machine learning in HPC ...

In disaster's wake, novel computing techniques support emergency responders ...

Transition metal dichalcogenides could increase computer speed, memory by a million times ...

A new brain-inspired architecture could improve how computers handle data and advance AI ...

Rochester Institute of Technology leads multi-university collaboration to simulate neutron star mergers ...

The Cloud

Oracle rolls out Autonomous NoSQL Database service ...

Quanta Cloud Technology showcases AI portfolio options at GTC Europe ...

ZeroStack delivers GPU-as-a-Service via NVIDIA hardware ...

Coming soon to exascale computing: Software for chemistry of catalysis

2 Oct 2018 Ames - The U.S. Department of Energy's Ames Laboratory is launching a four-year, $3.2 million project to develop software that will bring the power of exascale computers to the computational study and design of catalytic materials.

Ames Laboratory scientist Mark Gordon, also the Francis M. Craig Distinguished Professor of Chemistry at Iowa State University, will lead the laboratory's project. Old Dominion University, Georgia Institute of Technology, Virginia Tech, and EP Analytics are named as partner institutions in the effort.

The scientific inspiration behind the project, said Mark Gordon, is mesoporous nanoparticles, an area of expertise for the laboratory's Division Chemical and Biological Sciences. Full of tiny hollow cylinders called pores, they create vast surface area in a small amount of space for active sites to speed the rate of chemical reactions, called catalysis. They are a platform that can be modified for a wide variety of applications such as alternative fuels, biosensing, thermal energy storage, and more.

"Understanding these reactions is the key to customizing and expanding their potential applications", stated Mark Gordon.

Currently, computational chemistry experts use the fragment molecular orbital method (FMO) a type of problem-solving approach that breaks complex model systems down into smaller and simpler tasks that take less time to compute. But too much simplification in a complex system leads to errors in predicting reaction mechanisms.

To solve these shortcomings and to scale software capabilities to the billion billion calculations per second that exascale computing will provide, likely early in the next decade, Ames Laboratory and its partners will improve an existing free-ware program called GAMESS - General Atomic and Molecular Electronic Structure System. The software was developed by Mark Gordon, members of his research group, and the computational chemistry global research community.

"Experimentalists want to understand what is happening in these pores, which are two to four nanometers wide", stated Mark Gordon. "The number of calculations required to predict the molecular dynamics of these reactions expand exponentially with their complexity. Right now, they just aren't feasible to do. Exascale computing will change all that."

The project is part of a larger, $21.6 million effort funded by the U.S. Department of Energy to develop advanced software for the design of new chemicals and chemical processes for energy production and a range of other potential applications.

A key aim of the projects is to take fuller advantage of the nation's most advanced computers, including so-called "petascale" machines currently deployed at DOE national laboratories - such as Summit at Oak Ridge National Laboratory, recently ranked fastest in the world--and the still faster "exascale" machines expected to be deployed beginning early in the next decade. Petascale machines are capable of at least one quadrillion (1015) calculations per second, while exascale machines, the first scheduled for deployment at Argonne National Laboratory in 2021, will be capable of at least one quintillion (1018) calculations.

Source: DOE/Ames Laboratory

Back to Table of contents

Primeur weekly 2018-10-08

Special

Where did the first 500 million euro invested by the European Horizon 2020 programme go? ...

Focus

World's first ARM-based supercomputer Isambard is ready for science ...

Exascale supercomputing

New European project ESCAPE-2 on exascale computing for numerical weather prediction gets under way ...

Berkeley Lab, Oak Ridge, and NVIDIA team breaks exaop barrier with deep learning application ...

Coming soon to exascale computing: Software for chemistry of catalysis ...

Quantum computing

ORNL researchers advance quantum computing, science through six DOE awards ...

Berkeley Lab to build an advanced quantum computing testbed ...

Berkeley Lab to push quantum information frontiers with new programmes in computing, physics, materials, and chemistry ...

Berkeley Quantum to accelerate innovation in quantum information science ...

Quantum software company Zapata Computing adds Clark Golestani to Board ...

Defects promise quantum communication through standard optical fiber ...

Focus on Europe

Atos and the University of Reims launch ROMEO, one of the most powerful supercomputers in the world, under the sponsorship of Cedric Villani ...

Special Edition of Open e-IRG Workshop under the Austrian EU Presidency will focus on relationship between Open Science, FAIR data and EOSC ...

Goethe University to develop green supercomputer for science ...

Calling on HPC experts and enthusiasts to propose tutorials and workshops for ISC 2019 ...

ISC 2019 calls for research paper submission by December 12, 2018 ...

Middleware

USC ISI to pilot Cyberinfrastructure Center of Excellence for National Science Foundation ...

Hardware

Tintri co-founder Mark Gritter joins Tintri by DDN as CTO to lead analytics and server virtualization vision ...

DDN simplifies the AI data centre with NVIDIA ...

New research could lead to more energy-efficient computing ...

Applications

New simulation sheds light on spiraling supermassive black holes ...

DNA unzipped, turned around, and rezipped ...

Dark Energy Survey releases first year value-added data products ...

A quantum leap toward expanding the search for dark matter ...

HP-CONCORD paves the way for scalable machine learning in HPC ...

In disaster's wake, novel computing techniques support emergency responders ...

Transition metal dichalcogenides could increase computer speed, memory by a million times ...

A new brain-inspired architecture could improve how computers handle data and advance AI ...

Rochester Institute of Technology leads multi-university collaboration to simulate neutron star mergers ...

The Cloud

Oracle rolls out Autonomous NoSQL Database service ...

Quanta Cloud Technology showcases AI portfolio options at GTC Europe ...

ZeroStack delivers GPU-as-a-Service via NVIDIA hardware ...