| GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers MJ Abraham, T Murtola, R Schulz, S Páll, JC Smith, B Hess, E Lindahl SoftwareX 1, 19-25, 2015 | 16692 | 2015 |
| GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit S Pronk, S Páll, R Schulz, P Larsson, P Bjelkmar, R Apostolov, MR Shirts, ... Bioinformatics 29 (7), 845-854, 2013 | 7198 | 2013 |
| Tackling exascale software challenges in molecular dynamics simulations with GROMACS S Páll, MJ Abraham, C Kutzner, B Hess, E Lindahl Solving Software Challenges for Exascale, 3-27, 2014 | 997 | 2014 |
| A flexible algorithm for calculating pair interactions on SIMD architectures S Páll, B Hess Computer Physics Communications 184 (12), 2641-2650, 2013 | 615 | 2013 |
| Heterogeneous parallelization and acceleration of molecular dynamics simulations in GROMACS S Páll, A Zhmurov, P Bauer, M Abraham, M Lundborg, A Gray, B Hess, ... The Journal of Chemical Physics 153 (13), 2020 | 334 | 2020 |
| More bang for your buck: Improved use of GPU nodes for GROMACS 2018 C Kutzner, S Páll, M Fechner, A Esztermann, BL de Groot, H Grubmüller Journal of computational chemistry 40 (27), 2418-2431, 2019 | 325 | 2019 |
| Best bang for your buck: GPU nodes for GROMACS biomolecular simulations C Kutzner, S Páll, M Fechner, A Esztermann, BL de Groot, H Grubmüller Journal of computational chemistry 36 (26), 1990-2008, 2015 | 244 | 2015 |
| Direct-space corrections enable fast and accurate Lorentz–Berthelot combination rule Lennard-Jones lattice summation CL Wennberg, T Murtola, S Páll, MJ Abraham, B Hess, E Lindahl Journal of chemical theory and computation 11 (12), 5737-5746, 2015 | 139 | 2015 |
| Solving software challenges for exascale S Páll, MJ Abraham, C Kutzner, B Hess, E Lindahl Lecture Notes in Computer Science 8750, 3-27, 2015 | 135 | 2015 |
| GROMACS user manual E Apol, R Apostolov, HJ Berendsen, A van Buuren, P Bjelkmar, ... University of Groningen, Netherlands, 1991 | 65 | 1991 |
| GROMACS user manual version 4.5. 4 E Apol, R Apostolov, HJC Berendsen, A Van Buuren, P Bjelkmar, ... Royal Institute of Technology and Uppsala University, Stockholm, 2010 | 34 | 2010 |
| Experiences With Adding SYCL Support to GROMACS. A Alekseenko, S Páll, E Lindahl IWOCL, 17:1, 2021 | 3 | 2021 |
| Highly Tuned Small Matrix Multiplications Applied to Spectral Element Code Nek5000 B Hess, J Gong, S Páll, P Schlatter, A Peplinski | 3 | 2016 |
| Exploring the Ultimate Regime of Turbulent Rayleigh–Bénard Convection Through Unprecedented Spectral-Element Simulations N Jansson, M Karp, A Perez, T Mukha, Y Ju, J Liu, S Páll, E Laure, ... Proceedings of the International Conference for High Performance Computing …, 2023 | 2 | 2023 |
| GPU Computing Approach for Parallelizing Support Vector Machine Classification S Páll Master’s thesis, Johannes Kepler University Linz, 2008 | 2 | 2008 |
| Advances in the OpenCL offload support in GROMACS. S Páll, R Schulz IWOCL, 7:1, 2019 | 1 | 2019 |
| LLVM AMDGPU for High Performance Computing: are we competitive yet? V Miletić, S Páll, F Gräter | 1 | 2017 |
| Poster: 3D tixels: a highly efficient algorithm for gpu/cpu-acceleration of molecular dynamics on heterogeneous parallel architectures S Páll, B Hess, E Lindahl Proceedings of the 2011 companion on High Performance Computing Networking …, 2011 | 1 | 2011 |
| Parallel, Distributed, and Grid Computing W Schreiner, K Bósa, A Langegger, T Leitner, B Moser, S Páll, V Wieser, ... Hagenberg Research, 333-378, 2009 | 1 | 2009 |
| Comparing the Performance of SYCL Runtimes for Molecular Dynamics Applications A Alekseenko, S Páll IWOCL & SYCLcon 2023, 3585350, 2023 | | 2023 |
Berk HessKTH Royal Institute of Technology, Stockholm, Sweden; Science for Life Laboratory, Stockholm, SwedenVerified email at scilifelab.se
