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Erschienen in:
Hands on with OpenMP4.5 and Unified Memory: Developing Applications for IBM’s Hybrid CPU + GPU Systems (Part I) Kapitel lesen Erstes Kapitel lesen

2017 | OriginalPaper | Buchkapitel

Porting VASP from MPI to MPI+OpenMP [SIMD]

Optimization Strategies, Insights and Feature Proposals

verfasst von : Florian Wende, Martijn Marsman, Zhengji Zhao, Jeongnim Kim

Erschienen in: Scaling OpenMP for Exascale Performance and Portability

Verlag: Springer International Publishing

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Abstract

We describe for the VASP application (a widely used electronic structure code written in FORTRAN) the transition from an MPI-only to a hybrid code base leveraging the three relevant levels of parallelism to be addressed when optimizing for an effective execution on modern computer platforms: multiprocessing, multithreading and SIMD vectorization. To achieve code portability, we draw on MPI parallelization together with OpenMP threading and SIMD constructs. Combining the latter can be challenging in complex code bases. Optimization targets are combining multithreading and vectorization in different calling contexts as well as whole function vectorization. In addition to outlining design decisions made throughout the code transformation process, we will demonstrate the effectiveness of the code adaptations using different compilers (GNU, Intel) and target platforms (CPU, Intel Xeon Phi (KNL)).

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Vorheriges Kapitel On the Performance of Parallel Tasking Runtimes for an Irregular Fast Multipole Method Application
Nächstes Kapitel OpenMP SIMD Vectorization and Threading of the Elmer Finite Element Software
Fußnoten
1
Benchmarks were done on Cori, a Cray XC40 system at NERSC. It has over 9300 Intel Xeon Phi 7250 (KNL) nodes with 68 CPU cores (272 threads) @1.4 GHz and 96 GB DDR4 main memory per node. In addition, Cori has over 2000 dual-socket 16-core Intel Xeon E5-2698v3 (“Haswell”) nodes, each with 32 CPU cores (64 threads) @2.3 GHz, a 256-bit wide vector unit per CPU core, and 128 GB DDR4 memory. Cori’s nodes are interconnected with Cray’s Aries network with Dragonfly topology. A comprehensive study of the different kinds of parameters and options when building and running VASP on Cori is given in [8].
 
2
At the time of the writing of this paper, we used the GNU compiler gfortran-6.3. This version does not fully support OpenMP 4.5 for Fortran (the same seems to be true for gfortran- 7.1—tested on a local workstation). For remarks on that, see the text below.
 
3
gfortran-6.3 found fault with the !$omp declare simd (foo) directive for subroutine definitions within Fortran modules (not so for functions): it states that foo has been host associated already. Working around by moving subroutines outside the module causes conflicts with variable scoping. We did not implement that workaround, as subroutine vectorization fails only with the GNU compiler, and only in the module context.
 
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Metadaten
Titel
Porting VASP from MPI to MPI+OpenMP [SIMD]
verfasst von
Florian Wende
Martijn Marsman
Zhengji Zhao
Jeongnim Kim
Copyright-Jahr
2017
Buch
Scaling OpenMP for Exascale Performance and Portability

Print ISBN: 978-3-319-65577-2

Electronic ISBN: 978-3-319-65578-9

Copyright-Jahr: 2017

DOI
https://doi.org/10.1007/978-3-319-65578-9_8

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