Concurrency and Computation Practice and Experience · 2019 · 32 citations · 21 references
Natural SciencesHigh-performance ComputingMaterials ScienceComputational Materials ScienceComputational PhysicsScientific ComputingAb Initio MethodsCondensed Matter SimulationsDensity Functional TheoryGraphics Processing UnitsHardware AccelerationMulticore Processor DesignDensity CalculationsElectronic Structure AnalysisElectronic Structure SimulationGpu Parallel AlgorithmsMemory BandwidthMemory Bandwidth OptimizationScientific Computing On GpusSupercomputer Architecture
Summary First‐principles calculations of electronic structure have been one of the most important classes of supercomputer applications for a long time. In this paper, we consider VASP as a de facto standard tool for density functional theory calculations widely used in materials science, condensed matter research, and other related fields. The choice of hardware for the efficient VASP calculations is not easy because of the large number of processor types available. We use the benchmark metric that is based on the balance of the peak floating point performance and the memory bandwidth. This metric gives us the possibility to compare different types of processors. We consider time‐to‐solution and energy‐to‐solution criteria and compare different Intel, AMD, and ARM 64‐bit CPUs and hybrid CPU‐GPU systems based on Nvidia Tesla P100.
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<i>Ab initio</i>molecular dynamics for liquid metals
Georg Kresse, J. Häfner · Physical review. B, Condensed matter · 1993 · 44.9K citations
Natural Sciences, Chemistry, Physics +17