项目来源

芬兰研究理事会基金(AKA)

项目主持人

未公开

项目受资助机构

Aalto University

立项年度

2022

立项时间

未公开

项目编号

68709

项目级别

国家级

研究期限

未知 / 未知

受资助金额

133778.00欧元

学科

Physical sciences

学科代码

未公开

基金类别

Research Council of Finland-Targeted Academy projects

关键词

Tiiviin aineen fysiikka ; tietokoneet ; mikrotietokoneet ; supertietokoneet ; computers ; microcomputers ; supercomputers

参与者

未公开

参与机构

CSC-IT Center for Science

项目标书摘要：The ExaFF(Exascale-ready machine learning Force Fields)consortium sets out with the objective to enable the transition of Gaussian approximation potentials(GAPs)to the new GPU-based pre-exascale HPC architectures,LUMI in particular.The transition from CPUs to GPUs represents a major challenge for computational scientists because the existing codes need to be adapted to a different computational logic.ExaFF is a concerted effort between computational physicists and software experts to port parts of the GAP and TurboGAP codes to hybrid architectures.We will also develop the methodologies required to extend the GAP formalism to handle electrostatic interactions efficiently and accurately,and deal with the coupling between ionic and electronic degrees of freedom.These new advances will be used to study the interaction between ions and nanoporous carbon materials for energy-storage applications,and the degradation of semiconductors under heavy radiation environments.

Application Abstract: The ExaFF(Exascale-ready machine learning Force Fields)consortium sets out with the objective to enable the transition of Gaussian approximation potentials(GAPs)to the new GPU-based pre-exascale HPC architectures,LUMI in particular.The transition from CPUs to GPUs represents a major challenge for computational scientists because the existing codes need to be adapted to a different computational logic.ExaFF is a concerted effort between computational physicists and software experts to port parts of the GAP and TurboGAP codes to hybrid architectures.We will also develop the methodologies required to extend the GAP formalism to handle electrostatic interactions efficiently and accurately,and deal with the coupling between ionic and electronic degrees of freedom.These new advances will be used to study the interaction between ions and nanoporous carbon materials for energy-storage applications,and the degradation of semiconductors under heavy radiation environments.