Parallel Hybrid Simulations of Block Copolymer Nanocomposites using Coarray Fortran

Diaz, Javier, Pinna, Marco, Zvelindovsky, Andrei and Pagonabarraga, Ignacio (2021) Parallel Hybrid Simulations of Block Copolymer Nanocomposites using Coarray Fortran. Macromolecular Theory and Simulations . ISSN 1022-1344

Full content URL: https://doi.org/10.1002/mats.202100007

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Parallel Hybrid Simulations of Block Copolymer Nanocomposites using Coarray Fortran
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Parallel Hybrid Simulations of Block Copolymer Nanocomposites using Coarray Fortran
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Abstract

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.

Keywords:Parallel Computation, Computer simulation, Nanoparticles, Coarray Fortran, Dynamics, Block copolymers
Subjects:F Physical Sciences > F200 Materials Science
F Physical Sciences > F300 Physics
G Mathematical and Computer Sciences > G150 Mathematical Modelling
F Physical Sciences > F343 Computational Physics
F Physical Sciences > F310 Applied Physics
G Mathematical and Computer Sciences > G120 Applied Mathematics
Divisions:College of Science > School of Mathematics and Physics
ID Code:45318
Deposited On:18 Jun 2021 11:55

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