A Pacific Northwest National Laboratory-led proposal to enhance EMSL's NWChem was selected as a four-year project for the national Exascale Computing Project, known as ECP. The proposal, entitled NWChemEx: Tackling Chemical, Materials and Biomolecular Challenges in the Exascale Era, and approved project seek to enhance the popular computational chemistry code to dramatically improve its scalability, performance, extensibility and portability to take full advantage of exascale computing technologies.
Thom Dunning, a Battelle Fellow with the University of Washington-PNNL Northwest Institute for Advanced Computing, is the project director. He will lead a multi-institutional team of computational chemists, computer scientists and applied mathematicians from partner institutions Ames, Argonne, Brookhaven, Lawrence Berkeley, Oak Ridge, and Pacific Northwest national laboratories, as well as Virginia Tech and EMSL's NWChem Software Group.
The NWChemEx project will redesign the architecture of NWChem to work with the pre-exascale and exascale computers to be deployed at Department of Energy Leadership Computing Facilities and the National Energy Research Scientific Computing Center. Initially, NWChemEx will target developing high-performance computational models for the production of advanced biofuels and other bioproducts – a highly important DOE mission need driven by energy and climate issues.
Read more from PNNL's Advanced Computing, Mathematics and Data Division.
About NWChem:
Developed at EMSL, NWChem is one of the U.S. Department of Energy’s premier computational chemistry tools. Highly scalable and portable, NWChem runs on a wide range of platforms from supercomputers, such as EMSL’s Cascade and DOE’s leadership class computing facilities, to desktop computers. 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 70,000 times.
The software, released under the Educational Community License 2.0, can be downloaded from the NWChem website.
About ECP:
In response to the National Strategic Computing Initiative, a cohesive, multi-agency strategic vision and federal investment strategy in high-performance computing initiated by Presidential Executive Order in 2015, the ECP was launched as a joint Office of Science/National Nuclear Security Administration partnership to address science and national security missions. It includes activities required for delivery of the exascale computing capability. ECP’s 10-year plan is structured in four focus areas: application, software, and hardware technology and exascale systems.