Molecular Science Computing

Environmental molecular research is accelerated when combined with leading-edge hardware, efficient parallel software, accurate and predictive theories and visualization capabilities. Users are encouraged to combine computation with EMSL's state-of-the-art experimental tools that make an integrated platform for scientific discovery. See a complete list of Molecular Science Computing instruments.

The Molecular Science Computing (MSC) capability supports EMSL's flagship computing resources including:

  • Cascade, a supercomputer with theoretical peak performance of 3.4 petaflops, that came online in December 2013. See announcements about the current status of Cascade
  • NWChem, a molecular modeling software developed to take full advantage of the advanced computing systems installed. NWChem provides many methods to compute the properties of molecular and periodic systems by using standard quantum-mechanical descriptions of the electronic wavefunction or density.
  • GA Tools (Global Arrays Programming Models)
  • Ecce, a domain encompassing problem-solving environment for molecular modeling, analysis, and simulations, and
  • Aurora, a 15.8 Petabyte HPSS data storage system

EMSL employs a forward-looking strategy to maintain leading-edge supercomputing capabilities and encourages users to combine computational and state-of-the-art experimental tools, providing a cross-disciplinary environment to further research.

Additional Information

Description

Resources and Techniques

Molecular Science Computing – Sophisticated and integrated computational capabilities, including scientific consultants, software, Cascade supercomputer and a data archive, enable the following:
• Simulations that accurately mimic real molecules, solids, nanoparticles and biological systems
• Reactive chemical transport modeling for subsurface and atmospheric study
• State-of-the-art integration between theory and experiment
• Parallel and efficient computer architectures
• Computational models built on open-source framework.

Molecular Science Software Suite – Complex chemical systems at the atomic level are investigated using comprehensive, integrated tools coupled with advanced computational chemistry techniques and high-performance, massive parallel computing systems.

Graphics and Visualization Laboratory – Complex experimental and computational data sets are analyzed using high-performance graphics systems for illustration and image editing, data modeling and image analysis, scene rendering and model creation, and audio-video composition and editing.

 

Instruments

The 3.4 petaflop system's 23,000 Intel processors have 184,000 gigabytes of memory available, about four times as much memory per processor as other...
Custodian(s): Doug Baxter
Aurora, EMSL's scientific data archive, is a dedicated computer system specifically designed for long-term storage of data collected by EMSL...
Custodian(s): Ryan Wright, Dave Cowley

Publications

High-quality static electric dipole polarizabilities have been determined for the ground states of the hard-sphere cations of U, Np, and Pu in the...
The structural and electronic properties of monomeric uranyl peroxo complexes with aquo, hydroxo, fluoro, carbonate, and nitrate ligands have been...
Screening a large number of surfaces for their catalytic performance remains a challenge, leading to the need for simple models to predict adsorption...
Pt-based core−shell (M@Pt where M stands for core element) nanoparticles (NPs) have recently been under increasing scrutiny in the fields...
Chemical reactivity descriptors are a powerful means for understanding reactivity in a wide variety of chemical compounds. These descriptors, rooted...

Science Highlights

Posted: May 20, 2016
The Science Methanogenic archaea produce more than 90 percent of Earth’s atmospheric methane, totaling more than 1 billion tons of methane per year...
Posted: May 11, 2016
The Science Organic acids are an important component of atmospheric aerosols found in abundance in a variety of urban, rural and marine environments...
Posted: April 04, 2016
A team of scientists from EMSL, the University of Washington, University of California at Irvine and the University of Minnesota have devised...
Posted: February 23, 2016
The Science Hydrogen production through steam reforming biomass-derived compounds is an economically feasible and environmentally benign way to...
Posted: January 15, 2016
Green fluorescent protein, or GFP, is a substance from a jellyfish found off the western coast of North America that has transformed modern cellular...

Instruments

Criegee intermediates (CI) are key intermediates in the reaction of ozone with alkenes. The stabilized Criegee intermediates (sCI) can react with...
Microbial activities on which humanity and ecosystems depend, and which influence climate and support biofuel production, are determined both by...
Advancing predictive models of complex environmental systems, such as the Earth's subsurface and terrestrial ecosystems, requires that high-...
A major PNNL's research effort funded through DOE's Atmospheric System Research (ASR) Program focuses on current knowledge gaps in aerosol...
We would like to use the Cascade supercomputer to compute the structures, spectroscopic properties, and reactive capabilities of Zr6 based Metal-...

Environmental molecular research is accelerated when combined with leading-edge hardware, efficient parallel software, accurate and predictive theories and visualization capabilities. Users are encouraged to combine computation with EMSL's state-of-the-art experimental tools that make an integrated platform for scientific discovery. See a complete list of Molecular Science Computing instruments.

The Molecular Science Computing (MSC) capability supports EMSL's flagship computing resources including:

  • Cascade, a supercomputer with theoretical peak performance of 3.4 petaflops, that came online in December 2013. See announcements about the current status of Cascade
  • NWChem, a molecular modeling software developed to take full advantage of the advanced computing systems installed. NWChem provides many methods to compute the properties of molecular and periodic systems by using standard quantum-mechanical descriptions of the electronic wavefunction or density.
  • GA Tools (Global Arrays Programming Models)
  • Ecce, a domain encompassing problem-solving environment for molecular modeling, analysis, and simulations, and
  • Aurora, a 15.8 Petabyte HPSS data storage system

EMSL employs a forward-looking strategy to maintain leading-edge supercomputing capabilities and encourages users to combine computational and state-of-the-art experimental tools, providing a cross-disciplinary environment to further research.

Additional Information

Pages

Leads

509/371-6955

McCue is the capability lead for EMSL’s Molecular Science Computing Scientific Consulting. She will collaborate with users to help ensure the integration between experimental and computational resources for improved scientific discovery.