Abstract
Since the advent of the first computers, chemists have been at the forefront of using computers to understand and solve complex chemical problems. As the hardware and software have evolved, so have the theoretical and computational chemistry methods and algorithms. Parallel computers clearly changed the common computing paradigm in the late 1970s and 80s, and the field has again seen a paradigm shift with the advent of graphical processing units. This review explores the challenges and some of the solutions in transforming software from the terascale to the petascale and now to the upcoming exascale computers. While discussing the field in general, NWChem and its redesign, NWChemEx, will be highlighted as one of the early codesign projects to take advantage of massively parallel computers and emerging software standards to enable large scientific challenges to be tackled.
| Original language | English |
|---|---|
| Pages (from-to) | 4962-4998 |
| Number of pages | 37 |
| Journal | Chemical Reviews |
| Volume | 121 |
| Issue number | 8 |
| DOIs | |
| State | Published - Apr 28 2021 |
Funding
In 2015, the government of the United States of America launched the National Strategic Computing Initiative (NSCI) to take advantage of and advance the nation’s use of high-performance computing (HPC), especially toward exascale computing. In particular, this multiagency initiative invested significant funds in one of the largest efforts to date to enable the scientific computational community to advance hardware and software efforts in HPC. As part of this launch, the Department of Energy (DOE) initiated the Exascale Computing Project (ECP) that is promoting a very forward-looking approach to software development—the ECP is ultimately concerned with software for the first generation of exascale systems and with laying the foundation for the new era of computational science over the coming decade(s). As part of the NSCI, the ECP is jointly funded by both the DOE Office of Science (SC) and the DOE National Nuclear Security Administration (NNSA). The ECP’s goal is to accelerate the delivery of an exascale-capable computing ecosystem that delivers 50 times more computational science and data analytic application power than is available on current DOE architectures to address challenges in scientific discovery, energy assurance, economic competitiveness, and national security. The authors thank Edoardo Aprà for his extensive conversations about DFT design and implementation issues. This research was supported by the Exascale Computing Project (17-SC-20-SC), a collaborative effort of the U.S. Department of Energy Office of Science and the National Nuclear Security Administration. This work used resources of the OLCF at the Oak Ridge National Laboratory, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC05-00OR22725. This research used resources of the ALCF, which is a DOE Office of Science User Facility supported under Contract DE-AC02-06CH11357. This research also used resources of the National Energy Research Scientific Computing Center (NERSC), a U.S. Department of Energy Office of Science User Facility operated under Contract No. DE-AC02-05CH11231. Funding for the development of NWChem and parallel software tools over the lifetime of the project includes Environmental and Molecular Sciences Laboratory (EMSL), the Construction Project and Operations, and the Office of Biological and Environmental Research. This research also benefited from computational resources at EMSL, a DOE Office of Science User Facility sponsored by the Office of Biological and Environmental Research and located at the Pacific Northwest National Laboratory (PNNL). PNNL is operated by Battelle Memorial Institute for the United States Department of Energy under DOE contract DE-AC05-76RL1830.