OpenMP in VASP: Threading and SIMD
- Supercomputing Department Zuse Institute Berlin Berlin Germany
- University of Vienna, Faculty of Physics and Center for Computational Materials Science Vienna Austria
- Intel Corporation Hillsboro Oregon
- Intel Corporation Nizhny Novgorod Russian Federation
- National Energy Research Scientific Computing Center Berkeley California
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 2× 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 9× performance gain on AVX512 platforms with the Intel compiler.
- Sponsoring Organization:
- USDOE
- Grant/Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1493397
- Journal Information:
- International Journal of Quantum Chemistry, Journal Name: International Journal of Quantum Chemistry Journal Issue: 12 Vol. 119; ISSN 0020-7608
- Publisher:
- Wiley Blackwell (John Wiley & Sons)Copyright Statement
- Country of Publication:
- United States
- Language:
- English
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