Jan. 28 — Intel has named EMSL, located at Pacific Northwest National Laboratory, as an Intel Parallel Computing Center. As an Intel PCC, EMSL’s scientific computing team will work with Intel to modernize the codes of NWChem to take advantage of technological advancements in computers. NWChem is one of the Department of Energy’s premier open-source computational chemistry software suites and has been developed at EMSL.
“Modernizing NWChem presents a unique opportunity to make major breakthroughs in enhancing the performance of several key implementations of many-body techniques. These are indispensable for a comprehensive understanding of complex chemical transformations,” says Karol Kowalski, acting capability lead for EMSL’s Molecular Science Computing Performance Software and principal investigator for the project.
Updating NWChem codes will allow it to more effectively utilize the emergent hybrid parallel computer systems based on the Intel Many Integrated Core Architecture technology.
The modernized codes will be applicable to several science drivers including studies of aerosol particles, soil chemistry, biosystems, hormone-cofactor functionality in proteins, ionic liquids in cells, spectroscopies, new materials and large-scale reaction mechanisms.
The co-principal investigators on the project are EMSL scientists Edoardo Apra, Eric Bylaska, Niri Govind and Hubertus van Dam.
The Intel PCC program provides funding to universities, institutions and research labs to modernize key community codes used across a wide range of disciplines to run on current state-of-the-art parallel architectures.
Developed at EMSL, NWChem is one of the DOE’s premier computational chemistry tools. Highly scalable and portable, NWChem runs on a wide range of platforms from desktop computers to supercomputers, such as EMSL’s Cascade and DOE’s leadership class computing facilities. NWChem is widely used at universities, other national laboratories and computer centers around the world. Since becoming open source at the end of 2010, the software has been downloaded more than 60,000 times. The software, released under the Educational Community License 2.0, can be downloaded from the NWChem website.
EMSL, the Environmental Molecular Sciences Laboratory, is a national scientific user facility sponsored by the Department of Energy’s Office of Science. Located at Pacific Northwest National Laboratory in Richland, Wash., EMSL offers an open, collaborative environment for scientific discovery to researchers around the world. Its integrated computational and experimental resources enable researchers to realize important scientific insights and create new technologies. Follow EMSL on Facebook, LinkedIn and Twitter.
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Source: Pacific Northwest National Laboratory