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Title: Using Compiler Directives for Performance Portability in Scientific Computing: Kernels from Molecular Simulation

Abstract

Achieving performance portability for high-performance computing (HPC) applications in scientific fields has become an increasingly important initiative due to large differences in emerging supercomputer architectures. Here we test some key kernels from molecular dynamics (MD) to determine whether the use of the OpenACC directive-based programming model when applied to these kernels can result in performance within an acceptable range for these types of programs in the HPC setting. We find that for easily parallelizable kernels, performance on the GPU remains within this range. On the CPU, OpenACC-parallelized pairwise distance kernels would not meet the performance standards required, when using AMD Opteron “Interlagos” processors, but with IBM Power 9 processors, performance remains within an acceptable range for small batch sizes. These kernels provide a test for achieving performance portability with compiler directives for problems with memory-intensive components as are often found in scientific applications.

Authors:
ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1]
  1. ORNL
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR) (SC-21)
OSTI Identifier:
1493976
DOE Contract Number:  
AC05-00OR22725
Resource Type:
Conference
Resource Relation:
Journal Volume: 11381; Conference: WACCPD 2018: International Workshop on Accelerator Programming Using Directives - Dallas, Texas, United States of America - 11/11/2018 5:00:00 AM-11/11/2018 5:00:00 AM
Country of Publication:
United States
Language:
English

Citation Formats

Sedova, Ada, Tillack, Andreas F., and Tharrington, Arnold N. Using Compiler Directives for Performance Portability in Scientific Computing: Kernels from Molecular Simulation. United States: N. p., 2019. Web. doi:10.1007/978-3-030-12274-4_2.
Sedova, Ada, Tillack, Andreas F., & Tharrington, Arnold N. Using Compiler Directives for Performance Portability in Scientific Computing: Kernels from Molecular Simulation. United States. doi:10.1007/978-3-030-12274-4_2.
Sedova, Ada, Tillack, Andreas F., and Tharrington, Arnold N. Tue . "Using Compiler Directives for Performance Portability in Scientific Computing: Kernels from Molecular Simulation". United States. doi:10.1007/978-3-030-12274-4_2. https://www.osti.gov/servlets/purl/1493976.
@article{osti_1493976,
title = {Using Compiler Directives for Performance Portability in Scientific Computing: Kernels from Molecular Simulation},
author = {Sedova, Ada and Tillack, Andreas F. and Tharrington, Arnold N.},
abstractNote = {Achieving performance portability for high-performance computing (HPC) applications in scientific fields has become an increasingly important initiative due to large differences in emerging supercomputer architectures. Here we test some key kernels from molecular dynamics (MD) to determine whether the use of the OpenACC directive-based programming model when applied to these kernels can result in performance within an acceptable range for these types of programs in the HPC setting. We find that for easily parallelizable kernels, performance on the GPU remains within this range. On the CPU, OpenACC-parallelized pairwise distance kernels would not meet the performance standards required, when using AMD Opteron “Interlagos” processors, but with IBM Power 9 processors, performance remains within an acceptable range for small batch sizes. These kernels provide a test for achieving performance portability with compiler directives for problems with memory-intensive components as are often found in scientific applications.},
doi = {10.1007/978-3-030-12274-4_2},
journal = {},
issn = {0302--9743},
number = ,
volume = 11381,
place = {United States},
year = {2019},
month = {1}
}

Conference:
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