Enabling Fortran Standard Parallelism in GAMESS for Accelerated Quantum Chemistry Calculations

Alkan, Melisa; Pham, Buu Q.; Hammond, Jeff R.; Gordon, Mark S.

doi:10.1021/acs.jctc.3c00380

Enabling Fortran Standard Parallelism in GAMESS for Accelerated Quantum Chemistry Calculations

Journal Article · Wed Jun 21 00:00:00 EDT 2023 · Journal of Chemical Theory and Computation

DOI:https://doi.org/10.1021/acs.jctc.3c00380· OSTI ID:1986172

^[1]; Pham, Buu Q. ^[1]; Hammond, Jeff R. ^[2]; ^[1]

Ames Lab., and Iowa State Univ., Ames, IA (United States)
NVIDIA Corporation (Finland)

The performance of Fortran 2008 DO CONCURRENT (DC) relative to OpenACC and OpenMP target offloading (OTO) with different compilers is studied for the GAMESS quantum chemistry application. Specifically, DC and OTO are used to offload the Fock build, which is a computational bottleneck in most quantum chemistry codes, to GPUs. The DC Fock build performance is studied on NVIDIA A100 and V100 accelerators and compared with the OTO versions compiled by the NVIDIA HPC, IBM XL, and Cray Fortran compilers. The results show that DC can speed up the Fock build by 3.0× compared with that of the OTO model. Finally, with similar offloading efforts, DC is a compelling programming model for offloading Fortran applications to GPUs.

View Accepted Manuscript (DOE)

Research Organization:: Ames Laboratory (AMES), Ames, IA (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: AC02-07CH11358

OSTI ID:: 1986172

Report Number(s):: IS-J-11,088

Journal Information:: Journal of Chemical Theory and Computation, Journal Name: Journal of Chemical Theory and Computation Journal Issue: 13 Vol. 19; ISSN 1549-9618

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Enabling Fortran Standard Parallelism in GAMESS for Accelerated Quantum Chemistry Calculations

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