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Molecular Science Computing (MSC)

Coming Fall 2013: New 3.4 petaflop Atipa system. See the PNNL press release to learn more.

The MSC supports EMSL's flagship computing resources including:

• Chinook Supercomputer
• MSC User Policies
• Molecular Science Software Suite including NWChem, ECCE and ParSoft
• Graphics and Visualization Lab

The MSC provides an integrated production computing environment. EMSL links to external facilities within the U.S. Department of Energy (DOE), collaborating universities, and industry. EMSL supports a wide range of computational activities in environmental molecular research, including benchmark calculations on small molecules, reliable calculations on large molecules and solids, simulations of large biomolecules, large data bioinformatics computations, aerosol climate modeling, and reactive chemical transport modeling.

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. Learn about anticipated future challenges in biological and chemical sciences and environmental systems, the role that EMSL supercomputing resources and expert staff will play, and how EMSL's supercomputing upgrades will positively impact the environmental missions of DOE in the new MSC 2010 Greenbook (HighRes version [.pdf 8.8mb], or LowRes version [.pdf 4.3mb]).

All Related Publications Related Publications

1. Identification of Fragile Microscopic Structures during Mineral Transformations in Wet Supercritical CO2.
2. Making Li-air batteries rechargeable: material challenges.
3. Mechanistic Examination of Cβ–Cγ Bond Cleavages of Tryptophan Residues during Dissociations of Molecular Peptide Radical Cations.
4. ScalaBLAST 2.0: Rapid and robust BLAST calculations on multiprocessor systems.
5. The surface structure of α-uranophane and its interaction with Eu(III) – An integrated computational and fluorescence spectroscopy study.

All Related Research Highlights Related Research Highlights

1. EMSL’s Chinook provides a new angle for validating pore-scale flow simulations (Go with the flow)
2. EMSL tools reveal morphology, growth mechanisms of precipitates from scCO₂ storage (Rods and rosettes)
3. Theory models, EMSL capabilities illuminate how particles grow in the atmosphere (From clusters to clouds)
4. Theory builds on experiment, points way toward better fuel systems (Burst of energy)
5. In silico, in vivo, in vitro approach opens doors for nanoparticle-based drug discovery (Model health)

Molecular Science Computing Capabilities Available at EMSL

Instrument	Contact
Computing: Chinook (HP 2310-Node Linux Cluster)	Baxter, Doug
Computing: Data File Storage (Aurora) (GB)	Cowley, Dave Wright, Ryan
Computing: SGI 16-processor Graphics Server (nwvisus)	Baxter, Doug

Inquiries

For general questions regarding EMSL computing resources, complete the Computing Scientific Consulting form; email mscf-consulting@emsl.pnl.gov; or call 509-371-6477, Monday – Friday, 8am - 5pm, PST