Abstract
GronOR is a program package for nonorthogonal configuration interaction calculations. Electronic wave functions are constructed in terms of antisymmetrized products of multiconfiguration molecular fragment wave functions. The computational complexity of the nonorthogonal methodologies implemented in GronOR applied to large molecular assemblies requires a design that takes full advantage of massively parallel supercomputer architectures and accelerator technologies. This work describes the implementation strategy and resulting performance characteristics. In addition to parallelization and acceleration, the software development strategy includes aspects of fault resiliency and heterogeneous computing. The program was designed for large-scale supercomputers but also runs effectively on small clusters and workstations for small molecular systems. GronOR is available as open source to the scientific community.
| Original language | English |
|---|---|
| Pages (from-to) | 3549-3565 |
| Number of pages | 17 |
| Journal | Journal of Chemical Theory and Computation |
| Volume | 18 |
| Issue number | 6 |
| DOIs | |
| State | Published - Jun 14 2022 |
Funding
This work used resources of the Oak Ridge Leadership Computing Facility (OLCF) at the Oak Ridge National Laboratory, which is supported by the Office of Science of the U.S. Department of Energy (DOE) under Contract DE-AC05-00OR22725 through the Director's Discretionary Program and INCITE Project chm154. Benchmark calculations on the Juwels Booster module and Juwels GPUs and cluster partitions at the Jülich Supercomputer Center (JSC) were made possible through Test Project 22180 granted through the Gauss Center for Supercomputing (GCS) as well as production runs carried out under PRACE Project 2021240033/pra129. The authors thank Dr. Herten of JSC for his support and assistance. This work was supported in part by the Shell NWO Research Program of the Foundation for Fundamental Research on Matter (FOM), which is part of The Netherlands Organization for Scientific Research (NWO). Financial support was also provided by the Spanish Administration (Projects PID2020-113187GB-I00, RTI2018-095460-B-I00, and MDM-2017-0767) and the Generalitat de Catalunya (Projects 2017-SGR629 and 2017SGR13). This article was authored in part by UT-Battelle, LLC, under Contract DE-AC05-00OR22725 with DOE. By accepting this article for publication the publisher acknowledges that the U.S. Government retains a nonexclusive paid-up, irrevocable, worldwide license to publish or reproduce the published form of this article or allow others to do so for U.S. Government purposes. DOE will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan (http://energy.gov/downloads/doe-public-access-plan). This work used resources of the Oak Ridge Leadership Computing Facility (OLCF) at the Oak Ridge National Laboratory, which is supported by the Office of Science of the U.S. Department of Energy (DOE) under Contract DE-AC05-00OR22725 through the Director’s Discretionary Program and INCITE Project chm154. Benchmark calculations on the Juwels Booster module and Juwels GPUs and cluster partitions at the Jülich Supercomputer Center (JSC) were made possible through Test Project 22180 granted through the Gauss Center for Supercomputing (GCS) as well as production runs carried out under PRACE Project 2021240033/pra129. The authors thank Dr. Herten of JSC for his support and assistance. This work was supported in part by the Shell NWO Research Program of the Foundation for Fundamental Research on Matter (FOM), which is part of The Netherlands Organization for Scientific Research (NWO). Financial support was also provided by the Spanish Administration (Projects PID2020-113187GB-I00, RTI2018-095460-B-I00, and MDM-2017-0767) and the Generalitat de Catalunya (Projects 2017-SGR629 and 2017SGR13). This article was authored in part by UT-Battelle, LLC, under Contract DE-AC05-00OR22725 with DOE. By accepting this article for publication, the publisher acknowledges that the U.S. Government retains a nonexclusive, paid-up, irrevocable, worldwide license to publish or reproduce the published form of this article or allow others to do so for U.S. Government purposes. DOE will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan ( http://energy.gov/downloads/doe-public-access-plan ).