Boosting materials science simulations by high performance computing

Autores
Millán, Emmanuel N.; Ruestes, Carlos J.; Wolovick, Nicolás; Bringa, Eduardo M.
Año de publicación
2017
Idioma
inglés
Tipo de recurso
documento de conferencia
Estado
versión publicada
Descripción
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.
Publicado en: Mecánica Computacional vol. XXXV, no. 10.
Facultad de Ingeniería
Materia
Ingeniería
High Performance Computing
Molecular Dynamics Simulations
performance analysis
accelerators
Nivel de accesibilidad
acceso abierto
Condiciones de uso
http://creativecommons.org/licenses/by-nc-sa/4.0/
Repositorio
SEDICI (UNLP)
Institución
Universidad Nacional de La Plata
OAI Identificador
oai:sedici.unlp.edu.ar:10915/94728

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spelling Boosting materials science simulations by high performance computingMillán, Emmanuel N.Ruestes, Carlos J.Wolovick, NicolásBringa, Eduardo M.IngenieríaHigh Performance ComputingMolecular Dynamics Simulationsperformance analysisacceleratorsTechnology 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.Publicado en: <i>Mecánica Computacional</i> vol. XXXV, no. 10.Facultad de Ingeniería2017-11info:eu-repo/semantics/conferenceObjectinfo:eu-repo/semantics/publishedVersionObjeto de conferenciahttp://purl.org/coar/resource_type/c_5794info:ar-repo/semantics/documentoDeConferenciaapplication/pdf467-482http://sedici.unlp.edu.ar/handle/10915/94728enginfo:eu-repo/semantics/altIdentifier/url/https://cimec.org.ar/ojs/index.php/mc/article/view/5277info:eu-repo/semantics/altIdentifier/issn/2591-3522info:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by-nc-sa/4.0/Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)reponame:SEDICI (UNLP)instname:Universidad Nacional de La Platainstacron:UNLP2025-09-29T11:19:47Zoai:sedici.unlp.edu.ar:10915/94728Institucionalhttp://sedici.unlp.edu.ar/Universidad públicaNo correspondehttp://sedici.unlp.edu.ar/oai/snrdalira@sedici.unlp.edu.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:13292025-09-29 11:19:47.344SEDICI (UNLP) - Universidad Nacional de La Platafalse
dc.title.none.fl_str_mv Boosting materials science simulations by high performance computing
title Boosting materials science simulations by high performance computing
spellingShingle Boosting materials science simulations by high performance computing
Millán, Emmanuel N.
Ingeniería
High Performance Computing
Molecular Dynamics Simulations
performance analysis
accelerators
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
dc.creator.none.fl_str_mv Millán, Emmanuel N.
Ruestes, Carlos J.
Wolovick, Nicolás
Bringa, Eduardo M.
author Millán, Emmanuel N.
author_facet Millán, Emmanuel N.
Ruestes, Carlos J.
Wolovick, Nicolás
Bringa, Eduardo M.
author_role author
author2 Ruestes, Carlos J.
Wolovick, Nicolás
Bringa, Eduardo M.
author2_role author
author
author
dc.subject.none.fl_str_mv Ingeniería
High Performance Computing
Molecular Dynamics Simulations
performance analysis
accelerators
topic Ingeniería
High Performance Computing
Molecular Dynamics Simulations
performance analysis
accelerators
dc.description.none.fl_txt_mv 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.
Publicado en: <i>Mecánica Computacional</i> vol. XXXV, no. 10.
Facultad de Ingeniería
description 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.
publishDate 2017
dc.date.none.fl_str_mv 2017-11
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