Two Lawrence Berkeley National Laboratory researchers coauthored a paper receiving a best paper award at the June 22 Intel Xeon Phi User’s Group workshop held in conjunction with the 2017 International Supercomputing Conference in Frankfurt, Germany.
Berkeley Lab’s Mathias Jacquelin of the Computational Research Division’s (CRD’s) Scalable Solvers Group and Bert de Jong, leader of CRD’s Computational Chemistry, Materials, and Climate Group, were coauthors of the paper—“Performance Evaluation of NWChem Ab-Initio Molecular Dynamics (AIMD) Simulations on the Intel Xeon Phi Processor”—with Eric Bylaska of Pacific Northwest National Laboratory (PNNL) and Jeff Hammond and Michael Klemm of Intel.
The workshop focused on application experience gathered by the user community since the launch of Intel’s Knights Landing (KNL) Xeon Phi processor last year. The workshop provided a timely opportunity to share insights on how to best exploit this new many-core processor and, in particular, on how to achieve high performance on current and upcoming large-scale KNL-based systems, such as Cori at the National Energy Research Scientific Computing Center (NERSC).
Read more about the Berkeley Lab researchers’ efforts to improve the performance of NWChem on KNL processors.
Berkeley Lab is participating in the four-year ECP project “NWChemEx: Tackling Chemical, Materials and Bimolecular Challenges in the Exascale Era,” led by PNNL. The project will advance the NWChem computational chemistry application, which is used in areas ranging from designing catalysts for biofuels to developing stress-resistant crops. NWChem is one of the applications targeted by the NERSC Exascale Science Applications Program aimed at helping prepare applications critical to the US Department of Energy’s mission for next-generation systems.