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Application Performance on the Newest Processors and GPUs

Published: 22 July 2018 Publication History

Abstract

This paper discusses the capabilities of the newest processors and GPUs to run a mixture of the most common chemistry applications. The baseline system for these comparisons is the 32-core Intel Broadwell processor which has been around for two years. Comparisons are made to the newer Intel Skylake and the AMD EPYC processors. The EPYC architecture has typically twice as many cores so one point of comparison is whether each code can effectively make use of the higher core count. These codes can be accelerated using GPUs with some taking advantage of 32-bit acceleration while others need good 64-bit performance. The consumer grade NVIDIA GeForce GTX 1080Ti cards are used as the baseline for the GPU comparisons. Higher level NVIDIA Quadro GP100 and Titan V cards are evaluated using each code. All applications use CUDA to enable GPU acceleration. AMD provides tools in its HIP package that allow translation of C and C++ CUDA code into source code that can be compiled with either NVIDIA's NVCC or AMD's HCC compilers. This project also involves investigating the performance and ease of converting CUDA code to run on the AMD Radeon Vega Frontier Edition GPU card.

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Cited By

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  • (2024)Scalability Analysis of Molecular Dynamics Simulation Using NAMD on Ampere-Based Dense GPU SupercomputerICT: Cyber Security and Applications10.1007/978-981-97-0744-7_1(1-12)Online publication date: 14-May-2024
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cover image ACM Other conferences
PEARC '18: Proceedings of the Practice and Experience on Advanced Research Computing: Seamless Creativity
July 2018
652 pages
ISBN:9781450364461
DOI:10.1145/3219104
Permission to make digital or hard copies of all or part of this work for personal or classroom use is granted without fee provided that copies are not made or distributed for profit or commercial advantage and that copies bear this notice and the full citation on the first page. Copyrights for components of this work owned by others than ACM must be honored. Abstracting with credit is permitted. To copy otherwise, or republish, to post on servers or to redistribute to lists, requires prior specific permission and/or a fee. Request permissions from [email protected]

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Association for Computing Machinery

New York, NY, United States

Publication History

Published: 22 July 2018

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Author Tags

  1. ADF
  2. GPU acceleration
  3. GPU performance
  4. GROMACS
  5. HPC processor performance
  6. NAMD
  7. VASP

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PEARC '18

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PEARC '18 Paper Acceptance Rate 79 of 123 submissions, 64%;
Overall Acceptance Rate 133 of 202 submissions, 66%

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Cited By

View all
  • (2024)Scalability Analysis of Molecular Dynamics Simulation Using NAMD on Ampere-Based Dense GPU SupercomputerICT: Cyber Security and Applications10.1007/978-981-97-0744-7_1(1-12)Online publication date: 14-May-2024
  • (2023)How Workflow Engines Should Talk to Resource Managers: A Proposal for a Common Workflow Scheduling Interface2023 IEEE/ACM 23rd International Symposium on Cluster, Cloud and Internet Computing (CCGrid)10.1109/CCGrid57682.2023.00025(166-179)Online publication date: May-2023
  • (2022)Lotaru: Locally Estimating Runtimes of Scientific Workflow Tasks in Heterogeneous ClustersProceedings of the 34th International Conference on Scientific and Statistical Database Management10.1145/3538712.3538739(1-12)Online publication date: 6-Jul-2022
  • (2022)Prediction-Based Reachability Analysis for Collision Risk Assessment on Highways2022 IEEE Intelligent Vehicles Symposium (IV)10.1109/IV51971.2022.9827304(504-510)Online publication date: 4-Jun-2022
  • (2022)Highly Portable C++ Based Simulator with Dual Parallelism and Spatial Decomposition of Simulation Domain using Floating Point Operations and More Flops Per Watt for Better Time-To-Solution on Particle Simulation2022 7th International Conference on Computer and Communication Systems (ICCCS)10.1109/ICCCS55155.2022.9846280(130-134)Online publication date: 22-Apr-2022
  • (2022)Leveraging Reinforcement Learning for Task Resource Allocation in Scientific Workflows2022 IEEE International Conference on Big Data (Big Data)10.1109/BigData55660.2022.10020688(3714-3719)Online publication date: 17-Dec-2022
  • (2022)Molecular Dynamics Simulations Accelerate on Elastic Multi-GPU Architecture Build with FP64/TF32 Latest Streaming Multiprocessor Ampere ArchitectureInformation and Communication Technology for Competitive Strategies (ICTCS 2021)10.1007/978-981-19-0098-3_12(109-120)Online publication date: 10-Jun-2022
  • (2021)Running a Single Instruction Execution Stream to a Massively Parallelized Computational Operations2021 IEEE 2nd International Conference on Technology, Engineering, Management for Societal impact using Marketing, Entrepreneurship and Talent (TEMSMET)10.1109/TEMSMET53515.2021.9768703(1-5)Online publication date: 2-Dec-2021
  • (2021)Tarema: Adaptive Resource Allocation for Scalable Scientific Workflows in Heterogeneous Clusters2021 IEEE International Conference on Big Data (Big Data)10.1109/BigData52589.2021.9671519(65-75)Online publication date: 15-Dec-2021
  • (2019)Exploring the Performance of Singularity for High Performance Computing Scenarios2019 IEEE 21st International Conference on High Performance Computing and Communications; IEEE 17th International Conference on Smart City; IEEE 5th International Conference on Data Science and Systems (HPCC/SmartCity/DSS)10.1109/HPCC/SmartCity/DSS.2019.00362(2587-2593)Online publication date: Aug-2019
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