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OpenMP in VASP: Threading and SIMD
- Source :
- International Journal of Quantum Chemistry. 119
- Publication Year :
- 2018
- Publisher :
- Wiley, 2018.
-
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.
- Subjects :
- 010304 chemical physics
Computer science
Message Passing Interface
Thread (computing)
Parallel computing
010402 general chemistry
Condensed Matter Physics
computer.software_genre
01 natural sciences
Atomic and Molecular Physics, and Optics
0104 chemical sciences
Work distribution
0103 physical sciences
Scalability
Threading (manufacturing)
Compiler
SIMD
Physical and Theoretical Chemistry
computer
Coding (social sciences)
Subjects
Details
- ISSN :
- 1097461X and 00207608
- Volume :
- 119
- Database :
- OpenAIRE
- Journal :
- International Journal of Quantum Chemistry
- Accession number :
- edsair.doi...........96e34252a7218b97759f8e0eeca0e3fd