Development of hybrid MPI/Open parallelization strategies for quantum chemistry software
| Title: |
Development of hybrid MPI/Open parallelization strategies for quantum chemistry software |
| DNr: |
SNIC 2018/3-611 |
| Project Type: |
SNIC Medium Compute |
| Principal Investigator: |
Zilvinas Rinkevicius <rinkevic@theochem.kth.se> |
| Affiliation: |
Kungliga Tekniska högskolan |
| Duration: |
2018-12-03 – 2020-01-01 |
| Classification: |
10407 |
| Homepage: |
https://www.kth.se/profile/rinkevic/ |
| Keywords: |
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Abstract
Main objective of this proposal to develop and implement novel hybrid parallelization strategies for quantum chemistry software, which go beyond "master-worker" scheme employed in conventional quantum chemistry packages. More specifically, I will focus on implementing hybrid OpenMP/MPI parallelization schemes for Fock/Kohn-Sham matrix construction in self-consistent field and response calculations. The newly developed schemes will be benchmarked in locally developed quantum chemistry package VeloxChem, and best performing ones incorporated into VeloxChem. These developments will enable efficient computations of electronic structure and properties of molecular systems on modern HPC systems.
