Developing a Computational Chemistry Framework for the Exascale Era

Journal Article · 06 December 2018 · Computing in Science and Engineering

DOI:https://doi.org/10.1109/MCSE.2018.2884921· OSTI ID:1487205

Richard, Ryan M. ^[1]; Bertoni, Colleen ^[2]; Boschen, Jeffery S. ^[1]; Keipert, Kristopher ^[2]; Pritchard, Benjamin ^[3]; Valeev, Edward F. ^[3]; Harrison, Robert J. ^[4]; De Jong, Wibe A. ^[5]; Windus, Theresa L. ^[6]

---

1. Ames Lab., Ames, IA (United States)
2. Argonne National Lab. (ANL), Argonne, IL (United States)
3. Virginia Polytechnic Inst. and State Univ. (Virginia Tech), Blacksburg, VA (United States)
4. Stony Brook Univ., NY (United States); Brookhaven National Lab. (BNL), Upton, NY (United States)
5. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
6. Ames Lab. and Iowa State Univ., Ames, IA (United States)

Within computational chemistry the NWChem package has arguably been the de facto standard for running high-accuracy numerical simulations on the most powerful supercomputers. In order to better address the challenges presented by emerging exascale architectures, the decision has been made to rewrite NWChem. Design of the resulting package, NWChemEx, has been driven by exascale computing; however, significant additional design considerations have arisen from the team's involvement with the Molecular Sciences Software Institute (MolSSI). MolSSI is a National Science Foundation initiative focused on establishing coding and data standards for the computational chemistry community. As a result, NWChemEx is built upon a general computational chemistry framework called the Simulation Development Environment (SDE) that is designed with a focus on extensibility and interoperability. The present manuscript describes the modular approach of the SDE and how it has been used to implement the self-consistent field algorithm within NWChemEx.

• Research Organization: Ames Laboratory (AMES), Ames, IA (United States); Argonne National Lab. (ANL), Argonne, IL (United States); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE National Nuclear Security Administration (NNSA)
• Grant/Contract Number: AC02-05CH11231; AC02-06CH11357; AC02-07CH11358
• OSTI ID: 1487205
• Alternate ID(s): OSTI ID: 1509905; OSTI ID: 1510746
• Report Number(s): IS-J--9827
• Journal Information: Computing in Science and Engineering, Journal Name: Computing in Science and Engineering Journal Issue: 2 Vol. 21; ISSN 1521-9615
• Publisher: IEEE
• Country of Publication: United States
• Language: English

Related Subjects

97 MATHEMATICS AND COMPUTING
chemistry
quantum mechanics
software design
software reusability