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PIConGPU: Predictive Simulations of Laser-Particle Accelerators with Manycore Hardware

Axel Huebl, Michael Dr. Bussmann, Thomas Dr. Kluge, Ulrich Prof. Dr. Schramm, Thomas E. Prof. Dr. Cowan, Paul Prof. Dr. Gibbon, Burkhardt Prof. Dr. Kämpfer, Stefan PD Dr. Grafström
2019 Zenodo  
Furthermore, challenges arising for generated data rates, reaching 1 PByte per simulation, are resolved with scalable data reduction techniques and novel workflows, such as interactive simulations.  ...  This target system provides a unique setup for the isolated investigation of multi-specie [...]  ...  While increased computations per particle are in principle profitable to avoid memory A special kind of read-only memory on GPUs is texture memory [ ] with intrinsic interpolation functionality.  ... 
doi:10.5281/zenodo.3266819 fatcat:b73a3zvxvjecjplcsks7gf52cu

CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations

Thomas D. Kühne, Marcella Iannuzzi, Mauro Del Ben, Vladimir V. Rybkin, Patrick Seewald, Frederick Stein, Teodoro Laino, Rustam Z. Khaliullin, Ole Schütt, Florian Schiffmann, Dorothea Golze, Jan Wilhelm (+27 others)
2020 Journal of Chemical Physics  
It is especially aimed at massively parallel and linear-scaling electronic structure methods and state-of-the-art ab initio molecular dynamics simulations.  ...  CP2K is an open source electronic structure and molecular dynamics software package to perform atomistic simulations of solid-state, liquid, molecular, and biological systems.  ...  Moreover, a double-buffering technique, based on CUDA streams and events, is used to maximize the occupancy of the GPU and to hide the data transfer latency. 393 When the GPU is fully loaded, the computation  ... 
doi:10.1063/5.0007045 pmid:33687235 fatcat:a5o4bngmcrcslmfj3dcsr5blxi

CP2K: An electronic structure and molecular dynamics software package

Gloria Tabacchi
2020 Figshare  
CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculationsThomas D.  ...  Christian Plessl, Matt Watkins, Joost VandeVondele, Matthias Krack, Jürg HutterThe Journal of Chemical Physics, May 2020, American Institute of PhysicsDOI: 10.1063/5.0007045An open-access review article on  ...  Moreover, a double-buffering technique, based on CUDA streams and events, is used to maximize the occupancy of the GPU and to hide the data transfer latency. 393 When the GPU is fully loaded, the computation  ... 
doi:10.6084/m9.figshare.12520709 fatcat:geqacrvi5jbwndgg33wu6nl3hq

CP2K: An Electronic Structure and Molecular Dynamics Software Package – Quickstep: Efficient and Accurate Electronic Structure Calculations [article]

Thomas D. Kühne, Marcella Iannuzzi, Mauro Del Ben, Vladimir V. Rybkin, Patrick Seewald, Frederick Stein, Teodoro Laino, Rustam Z. Khaliullin, Ole Schütt, Florian Schiffmann, Dorothea Golze, Jan Wilhelm, Sergey Chulkov (+22 others)
2020 arXiv   pre-print
It is especially aimed at massively-parallel and linear-scaling electronic structure methods and state-of-the-art ab-initio molecular dynamics simulations.  ...  CP2K is an open source electronic structure and molecular dynamics software package to perform atomistic simulations of solid-state, liquid, molecular and biological systems.  ...  Moreover, a double-buffering technique, based on CUDA streams and events, is used to maximize the occupancy of the GPU and to hide the data transfer latency [350] .  ... 
arXiv:2003.03868v2 fatcat:3urkeyyzivbzzkindmpatbmt4y

CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations

Thomas D Kühne, Marcella Iannuzzi, Mauro Del Ben, Vladimir V Rybkin, Patrick Seewald, Frederick Stein, Teodoro Laino, Rustam Z Khaliullin, Ole Schütt, Florian Schiffmann, Dorothea Golze, Jan Wilhelm (+18 others)
2020
It is especially aimed at massively parallel and linear-scaling electronic structure methods and state-of-the-artab initiomolecular dynamics simulations.  ...  CP2K is an open source electronic structure and molecular dynamics software package to perform atomistic simulations of solid-state, liquid,molecular, and biological systems.  ...  Moreover, a double-buffering technique, based on CUDA streams and events, is used to maximize the occupancy of the GPU and to hide the data transfer latency. 393 When the GPU is fully loaded, the computation  ... 
doi:10.5167/uzh-192979 fatcat:whml3d55jzh25nl5kwjcqolgme