Enabling Fortran Standard Parallelism in GAMESS for Accelerated Quantum Chemistry Calculations.
J Chem Theory Comput
; 19(13): 3798-3805, 2023 Jul 11.
Article
em En
| MEDLINE
| ID: mdl-37343236
ABSTRACT
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. With similar offloading efforts, DC is a compelling programming model for offloading Fortran applications to GPUs.
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01-internacional
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MEDLINE
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En
Ano de publicação:
2023
Tipo de documento:
Article