SNIC SUPR
Development of hybrid MPI/Open parallelization strategies for quantum chemistry software
Dnr:

SNIC 2018/3-611

Type:

SNIC Medium Compute

Principal Investigator:

Zilvinas Rinkevicius

Affiliation:

Kungliga Tekniska högskolan

Start Date:

2018-12-03

End Date:

2020-01-01

Primary Classification:

10407: Theoretical Chemistry

Allocation

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.