Integrating state of the art compute, communication, and autotuning strategies to multiply the performance of ab initio molecular dynamics on massively parallel multi-core supercomputers
Tobias Klöffel, Gerald Mathias, Bernd Meyer
Topics & Concepts
Computer scienceParallel computingScalabilitySupercomputerMatrix multiplicationMassively parallelNode (physics)Multi-core processorDistributed memoryFast Fourier transformComputational scienceShared memoryAlgorithmDatabaseEngineeringStructural engineeringQuantum mechanicsPhysicsQuantumAdvanced NMR Techniques and ApplicationsPhysics of Superconductivity and MagnetismQuantum, superfluid, helium dynamics