Abstract
The Vienna Ab initio Simulation Package (VASP) is a widely used electronic structure code that originally exploits process-level parallelism through the Message Passing Interface (MPI) for work distribution within and across nodes. Architectural changes of modern parallel processors urge programmers to address thread- and data-level parallelism as well to benefit most from the available compute resources within a node. We describe for VASP how to approach for an MPI + OpenMP parallelization including data-level parallelism through OpenMP SIMD constructs together with a generic high-level vector coding scheme. We can demonstrate an improved scalability of VASP and more than 20% gain over the MPI-only version as well as a 2x increased performance of collective operations using the multiple-endpoint MPI feature. The high-level vector coding scheme applied to VASP's general gradient approximation routine gives up 9x performance gain on AVX512 platforms with the Intel compiler.
Original language | English |
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Article number | e25851 |
Number of pages | 17 |
Journal | International Journal of Quantum Chemistry |
Volume | 119 |
Issue number | 12 |
Early online date | 19 Dec 2018 |
DOIs | |
Publication status | Published - 15 Jun 2019 |
Austrian Fields of Science 2012
- 102022 Software development
- 102023 Supercomputing
- 103018 Materials physics
- 102009 Computer simulation
Keywords
- ELECTRON-GAS
- TOTAL-ENERGY CALCULATIONS
- WAVE