Boosting materials science simulations by high performance computing

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Ponencia presentada en el XXIII Congreso de Métodos Numéricos y sus Aplicaciones. La Plata, Argentina, del 7 al 10 de noviembre de 2017.

Detalles Bibliográficos
Autores principales: Millán, Emmanuel Nicolás, Ruestes, Carlos Javier, Wolovick, Nicolás, Bringa, Eduardo Marcial
Otros Autores: https://orcid.org/0000-0002-5666-8355
Formato: conferenceObject
Lenguaje:Inglés
Publicado: 2024
Materias:
High performance computing
Molecular dynamics simulations
Performance analysis
Accelerators
Acceso en línea:http://hdl.handle.net/11086/552462
Aporte de:
Repositorio Digital Universitario (UNC) de Universidad Nacional de Córdoba
id I10-R141-11086-552462
record_format dspace
institution Universidad Nacional de Córdoba
institution_str I-10
repository_str R-141
collection Repositorio Digital Universitario (UNC)
language Inglés
topic High performance computing
Molecular dynamics simulations
Performance analysis
Accelerators
spellingShingle High performance computing
Molecular dynamics simulations
Performance analysis
Accelerators
Millán, Emmanuel Nicolás
Ruestes, Carlos Javier
Wolovick, Nicolás
Bringa, Eduardo Marcial
Boosting materials science simulations by high performance computing
topic_facet High performance computing
Molecular dynamics simulations
Performance analysis
Accelerators
description Ponencia presentada en el XXIII Congreso de Métodos Numéricos y sus Aplicaciones. La Plata, Argentina, del 7 al 10 de noviembre de 2017.
author2 https://orcid.org/0000-0002-5666-8355
author_facet https://orcid.org/0000-0002-5666-8355
Millán, Emmanuel Nicolás
Ruestes, Carlos Javier
Wolovick, Nicolás
Bringa, Eduardo Marcial
format conferenceObject
author Millán, Emmanuel Nicolás
Ruestes, Carlos Javier
Wolovick, Nicolás
Bringa, Eduardo Marcial
author_sort Millán, Emmanuel Nicolás
title Boosting materials science simulations by high performance computing
title_short Boosting materials science simulations by high performance computing
title_full Boosting materials science simulations by high performance computing
title_fullStr Boosting materials science simulations by high performance computing
title_full_unstemmed Boosting materials science simulations by high performance computing
title_sort boosting materials science simulations by high performance computing
publishDate 2024
url http://hdl.handle.net/11086/552462
work_keys_str_mv AT millanemmanuelnicolas boostingmaterialssciencesimulationsbyhighperformancecomputing
AT ruestescarlosjavier boostingmaterialssciencesimulationsbyhighperformancecomputing
AT wolovicknicolas boostingmaterialssciencesimulationsbyhighperformancecomputing
AT bringaeduardomarcial boostingmaterialssciencesimulationsbyhighperformancecomputing
_version_ 1806949342796316672
spelling I10-R141-11086-5524622024-07-02T06:39:20Z Boosting materials science simulations by high performance computing Millán, Emmanuel Nicolás Ruestes, Carlos Javier Wolovick, Nicolás Bringa, Eduardo Marcial https://orcid.org/0000-0002-5666-8355 https://orcid.org/0000-0002-2764-1508 https://orcid.org/0000-0002-1403-1954 High performance computing Molecular dynamics simulations Performance analysis Accelerators Ponencia presentada en el XXIII Congreso de Métodos Numéricos y sus Aplicaciones. La Plata, Argentina, del 7 al 10 de noviembre de 2017. Fil: Millán, Emmanuel Nicolás. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Fil: Millán, Emmanuel Nicolás. Universidad Nacional de Cuyo. Facultad de Ciencias Exactas y Naturales; Argentina. Fil: Ruestes, Carlos Javier. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Fil: Ruestes, Carlos Javier. Universidad Nacional de Cuyo. Facultad de Ciencias Exactas y Naturales; Argentina. Fil: Wolovick, Nicolás. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomía, Física y Computación; Argentina. Fil: Bringa, Eduardo Marcial. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Fil: Bringa, Eduardo Marcial. Universidad Nacional de Cuyo. Facultad de Ciencias Exactas y Naturales; Argentina. Technology development is often limited by knowledge of materials engineering and manufacturing processes. This scenario spans across scales and disciplines, from aerospace engineering to MicroElectroMechanical Systems (MEMS) and NanoElectroMechanical Systems (NEMS). The mechanical response of materials is dictated by atomic/nanometric scale processes that can be explored by molecular dynamics (MD) simulations. In this work we employ atomistic simulations to prove indentation as a prototypical deformation process showing the advantage of High Performance Computing (HPC) implementations for speeding up research. Selecting the right HPC hardware for executing simulations is a process that usually involves testing different hardware architectures and software configurations. Currently, there are several alternatives, using HPC cluster facilities shared between several researchers, as provided by Universities or Government Institutions, owning a small cluster, acquiring a local workstation with a high-end microprocessor, and using accelerators such as Graphics Processing Units (GPU), Field Programmable Gate Arrays (FPGA), or Intel Many Integrated Cores (MIC). Given this broad set of alternatives, we run several benchmarks using various University HPC clusters, a former TOP500 cluster in a foreign computing center, two high-end workstations and several accelerators. A number of different metrics are proposed to compare the performance and aid in the selection of the best hardware architecture according to the needs and budget of researchers. Amongst several results, we find that the Titan X Pascal GPU has a ∼3 x speedup against 64 AMD Opteron CPU cores. https://cimec.org.ar/ojs/index.php/mc/article/view/5277 Fil: Millán, Emmanuel Nicolás. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Fil: Millán, Emmanuel Nicolás. Universidad Nacional de Cuyo. Facultad de Ciencias Exactas y Naturales; Argentina. Fil: Ruestes, Carlos Javier. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Fil: Ruestes, Carlos Javier. Universidad Nacional de Cuyo. Facultad de Ciencias Exactas y Naturales; Argentina. Fil: Wolovick, Nicolás. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomía, Física y Computación; Argentina. Fil: Bringa, Eduardo Marcial. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Fil: Bringa, Eduardo Marcial. Universidad Nacional de Cuyo. Facultad de Ciencias Exactas y Naturales; Argentina. Ciencias de la Computación 2024-07-01T14:23:09Z 2024-07-01T14:23:09Z 2017 conferenceObject ISSN 2591-3522 http://hdl.handle.net/11086/552462 eng Atribución-NoComercial-SinDerivadas 4.0 Internacional http://creativecommons.org/licenses/by-nc-nd/4.0/deed.es Impreso; Electrónico y/o Digital

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