Andrey Alekseenko, Szilárd Páll, Erik Lindahl
Peter Eastman, Raimondas Galvelis, Raúl P. Peláez, Charlles R. A. Abreu, Stephen E. Farr, Emilio Gallicchio, Anton Gorenko, Michael M. Henry, Frank Hu, Jing Huang, Andreas Krämer, Julien Michel, Joshua A. Mitchell, Vijay S. Pande, João PGLM Rodrigues, Jaime Rodriguez-Guerra, Andrew C. Simmonett, Jason Swails, Ivy Zhang, John D. Chodera, Gianni De Fabritiis, Thomas E. Markland
Tags: AMD Radeon Pro V620, ATI, Chemical Physics, CUDA, HIP, Machine learning, Molecular dynamics, Molecular simulation, nVidia, nVidia A100, nVidia GeForce RTX 4080, OpenCL, Package, Physics
Raimondas Galvelis, Alejandro Varela-Rial, Stefan Doerr, Roberto Fino, Peter Eastman, Thomas E. Markland, John D. Chodera, Gianni De Fabritiis
Weile Jia, Han Wang, Mohan Chen, Denghui Lu, Jiduan Liu, Lin Lin, Roberto Car, Weinan E, Linfeng Zhang
Tags: Computational Physics, CUDA, HPC, Machine learning, Mixed precision, Molecular dynamics, Molecular simulation, MPI, nVidia, OpenMP, Physics, Tesla V100
Ada Sedova, Andreas Tillack, Arnold Tharrington
Ruxi Qi, Wesley M. Botello-Smith, Ray Luo
Tags: Biomolecules, Biophysics, Boltzmann equation, Computational Physics, CUBLAS, CUDA, Electrostatics, Molecular simulation, nVidia, nVidia GeForce GTX 980 Ti, Physics, Poisson Boltzmann
Mark James Abraham, Teemu Murtola, Roland Schulz, Szilard Pall, Jeremy C. Smith, Berk Hess, Erik Lindahl
Tags: Algorithms, Biomolecules, Chemistry, CUDA, Heterogeneous systems, Molecular simulation, nVidia, nVidia GeForce GTX 980, OpenCL, Package, Tesla K40
Carsten Kutzner, Szilard Pall, Martin Fechner, Ansgar Esztermann, Bert L. de Groot, Helmut Grubmuller
Tags: Benchmarking, Biological Physics, Biomolecules, Computational Physics, Computer science, Molecular dynamics, Molecular simulation, MPI, nVidia, Package, Performance, Tesla K20, Tesla K40
Pall Szilard, Mark James Abraham, Carsten Kutzner, Berk Hess, Erik Lindahl
Tags: Algorithms, Biomolecules, Computer science, CUDA, Heterogeneous systems, Molecular dynamics, Molecular simulation, MPI, nVidia, Tesla C2070, Tesla K20
Loren Schwiebert, Eyad Hailat, Kamel Rushaidat, Jason Mick, Jeffrey Potoff
Tags: Algorithms, Computational Physics, CUDA, Molecular dynamics, Molecular simulation, Monte Carlo simulation, nVidia, nVidia GeForce GTX 480, nVidia GeForce GTX 550 Ti, Physics, Tesla K40
Mariusz Uchronski, Agnieszka Kwiecien, Marcin Gebarowski
Tags: ATI, ATI Radeon HD 6950, Chemistry, CUDA, Matrix multiplication, Molecular simulation, MPI, nVidia, OpenACC, OpenCL, Sparse matrix, Tesla M2075
