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research article

Parallel Hybrid Simulations of Block Copolymer Nanocomposites using Coarray Fortran

Diaz, Javier
•
Pinna, Marco
•
Zvelindovsky, Andrei V.
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March 31, 2021
Macromolecular Theory And Simulations

Computer simulations of experimentally comparable system sizes in soft matter often require considerable elapsed times. The use of many cores can reduce the needed time, ideally proportionally to the number of processors. In this paper a parallel computational method using coarray Fortran is implemented and tested for large systems of purely block copolymer melts, as well as block copolymer nanocomposites. A satisfactory strong scaling is shown up to 512 cores while a weak scaling with a drop in performance is achieved up to 4096 cores. The scaling of the parallel cell dynamic simulations scheme displays no drawbacks over MPI and provides an example of the simplicity of the coarray approach. The code has been tested on several architectures and compilers. The hybrid block copolymer/nanoparticle algorithm can achieve previously unavailable system sizes.

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Type
research article
DOI
10.1002/mats.202100007
Web of Science ID

WOS:000635433800001

Author(s)
Diaz, Javier
Pinna, Marco
Zvelindovsky, Andrei V.
Pagonabarraga, Ignacio  
Date Issued

2021-03-31

Publisher

WILEY-V C H VERLAG GMBH

Published in
Macromolecular Theory And Simulations
Article Number

2100007

Subjects

Polymer Science

•

block copolymer

•

coarray fortran

•

colloids

•

nanocomposites

•

nanoparticles

•

parallel computing

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
ISIC-GE  
Available on Infoscience
April 24, 2021
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/177561
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