Multi-node parallelization performance of first-principles calculations

Quantum ESPRESSO (QE) is a computer simulation package based on Density Functional Theory (DFT) for calculating electronic and structural properties of a material at ground state, which gives an excellent balance of accuracy and computational cost. For a macromolecular system with a large number of...

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Main Author:	Buba, Mohammed
Format:	Thesis
Language:	English
Published:	2019
Subjects:	Q Science (General)
Online Access:	http://eprints.utm.my/id/eprint/102489/1/MohammedBubaMFS2019.pdf.pdf
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id	my-utm-ep.102489
record_format	uketd_dc
spelling	my-utm-ep.1024892023-08-29T06:43:28Z Multi-node parallelization performance of first-principles calculations 2019 Buba, Mohammed Q Science (General) Quantum ESPRESSO (QE) is a computer simulation package based on Density Functional Theory (DFT) for calculating electronic and structural properties of a material at ground state, which gives an excellent balance of accuracy and computational cost. For a macromolecular system with a large number of atoms, it takes several hours to execute even a simple calculation. The integration of parallel library has made the package compatible to distributes work on many processors through the use of MPI. The computational cost is still challenging as single computer have a limited number of processors. A parallel computing environment of multi-nodes computing system called MPI Cluster is set up on a Linux Operating System to minimize the cost by providing more processors for parallelism. This dissertation investigation evaluates the performance of QE on the multi-node cluster system called MPI-Cluster. We distribute various k-points sampling workload over different MPI processors, to measure the speedup and scalability our multi-note cluster system. The result suggests that the improvement to scaling of speedup over many processors is limited only if the number of k-point to parallelize is greater than the number of processors. We also found the limit of speedup for parallelization of bands calculation is partially independent of the number of bands used and is linearly decreases as the number of MPI processors increased. 2019 Thesis http://eprints.utm.my/id/eprint/102489/ http://eprints.utm.my/id/eprint/102489/1/MohammedBubaMFS2019.pdf.pdf application/pdf en public http://dms.library.utm.my:8080/vital/access/manager/Repository/vital:146229 masters Universiti Teknologi Malaysia Faculty of Science
institution	Universiti Teknologi Malaysia
collection	UTM Institutional Repository
language	English
topic	Q Science (General)
spellingShingle	Q Science (General) Buba, Mohammed Multi-node parallelization performance of first-principles calculations
description	Quantum ESPRESSO (QE) is a computer simulation package based on Density Functional Theory (DFT) for calculating electronic and structural properties of a material at ground state, which gives an excellent balance of accuracy and computational cost. For a macromolecular system with a large number of atoms, it takes several hours to execute even a simple calculation. The integration of parallel library has made the package compatible to distributes work on many processors through the use of MPI. The computational cost is still challenging as single computer have a limited number of processors. A parallel computing environment of multi-nodes computing system called MPI Cluster is set up on a Linux Operating System to minimize the cost by providing more processors for parallelism. This dissertation investigation evaluates the performance of QE on the multi-node cluster system called MPI-Cluster. We distribute various k-points sampling workload over different MPI processors, to measure the speedup and scalability our multi-note cluster system. The result suggests that the improvement to scaling of speedup over many processors is limited only if the number of k-point to parallelize is greater than the number of processors. We also found the limit of speedup for parallelization of bands calculation is partially independent of the number of bands used and is linearly decreases as the number of MPI processors increased.
format	Thesis
qualification_level	Master's degree
author	Buba, Mohammed
author_facet	Buba, Mohammed
author_sort	Buba, Mohammed
title	Multi-node parallelization performance of first-principles calculations
title_short	Multi-node parallelization performance of first-principles calculations
title_full	Multi-node parallelization performance of first-principles calculations
title_fullStr	Multi-node parallelization performance of first-principles calculations
title_full_unstemmed	Multi-node parallelization performance of first-principles calculations
title_sort	multi-node parallelization performance of first-principles calculations
granting_institution	Universiti Teknologi Malaysia
granting_department	Faculty of Science
publishDate	2019
url	http://eprints.utm.my/id/eprint/102489/1/MohammedBubaMFS2019.pdf.pdf
_version_	1776100935195426816

Multi-node parallelization performance of first-principles calculations

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