Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
Implementation of the Particle Mesh Ewald method on a GPU
KTH, School of Engineering Sciences (SCI), Mathematics (Dept.), Numerical Analysis, NA.
2016 (English)Independent thesis Advanced level (degree of Master (Two Years)), 20 credits / 30 HE creditsStudent thesisAlternative title
Implementering av Particle Mesh Ewald metoden på en GPU (Swedish)
Abstract [en]

The Particle Mesh Ewald (PME) method is used for efficient long-range electrostatic calculations in molecular dynamics (MD).

In this project, PME is implemented for a single GPU alongside the existing CPU implementation, using the code base of an open source MD software GROMACS and NVIDIA CUDA toolkit. The performance of the PME GPU implementation is then studied.

The motivation for the project is examining the PME algorithm’s parallelism, and its potential benefit for performance scalability of MD simulations on various hardware.

Abstract [sv]

Particle Mesh Ewald (PME) metoden används inom molekyldynamiken (MD) för effektiva elektrostatiska beräkningar med långdistanspotentialer.

I detta projekt, PME implementeras för ett enda GPU tillsammans med en redan existerande CPU implementation. Här används koden av den fri tillgängliga MD mjukvaran GROMACS samt NVIDIA CUDA programmeringsomgivningen. Hädanefter, prestandan av PME GPU implementationen studeras.

Motivationen bakom projektet är att undersöka PME algoritmens parallelliserbarhet. Detta kan medföra en potentiell fördel för skalbarheten av prestandan för MD simulationer på olika hårdvaror.

Place, publisher, year, edition, pages
2016.
Series
TRITA-MAT-E, 2016:43
National Category
Computational Mathematics
Identifiers
URN: urn:nbn:se:kth:diva-190048OAI: oai:DiVA.org:kth-190048DiVA: diva2:950752
Subject / course
Scientific Computing
Educational program
Master of Science - Computer Simulation for Science and Engineering
Supervisors
Examiners
Available from: 2016-08-02 Created: 2016-08-02 Last updated: 2016-08-02Bibliographically approved

Open Access in DiVA

fulltext(1403 kB)115 downloads
File information
File name FULLTEXT01.pdfFile size 1403 kBChecksum SHA-512
bb798111f06c18a5827df4fde33d9fe88144a413d7e30432c960272f267f7b0dfa819f9eafff0ba0a7b17c8e8eac8d057aa683e9ca8a7e8e43d234f4e13568c2
Type fulltextMimetype application/pdf

By organisation
Numerical Analysis, NA
Computational Mathematics

Search outside of DiVA

GoogleGoogle Scholar
Total: 115 downloads
The number of downloads is the sum of all downloads of full texts. It may include eg previous versions that are now no longer available

urn-nbn

Altmetric score

urn-nbn
Total: 406 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf