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Publications by Szilard Pall



S. Pall et al., "Heterogeneous parallelization and acceleration of molecular dynamics simulations in GROMACS," Journal of Chemical Physics, vol. 153, no. 13, 2020.
C. Kutzner et al., "More bang for your buck : Improved use of GPU nodes for GROMACS 2018," Journal of Computational Chemistry, vol. 40, no. 27, pp. 2418-2431, 2019.
C. Kutzner et al., "Best bang for your buck : GPU nodes for GROMACS biomolecular simulations," Journal of Computational Chemistry, vol. 36, no. 26, pp. 1990-2008, 2015.
C. L. Wennberg et al., "Direct-Space Corrections Enable Fast and Accurate Lorentz-Berthelot Combination Rule Lennard-Jones Lattice Summation," Journal of Chemical Theory and Computation, vol. 11, no. 12, pp. 5737-5746, 2015.
S. Páll and B. Hess, "A flexible algorithm for calculating pair interactions on SIMD architectures," Computer Physics Communications, vol. 184, no. 12, pp. 2641-2650, 2013.
S. Pronk et al., "GROMACS 4.5 : a high-throughput and highly parallel open source molecular simulation toolkit," Bioinformatics, vol. 29, no. 7, pp. 845-854, 2013.


S. Pall and R. Schultz, "Advances in the OpenCL offload support in GROMACS," in Proceedings of the international workshop on OPENCL (IWOCL'19), 2019.
B. Hess et al., "Highly Tuned Small Matrix Multiplications Applied to Spectral Element Code Nek5000," in The Third International Workshop on Sustainable Ultrascale Computing Systems, 2016, pp. 69-72.
S. Páll et al., "Tackling Exascale Software Challenges in Molecular Dynamics Simulations with GROMACS," in Solving software challenges for exascale, 2015, pp. 3-27.
S. Páll, B. Hess and E. Lindahl, "Poster - 3D Tixels : A highly efficient algorithm for GPU/CPU-acceleration of molecular dynamics on heterogeneous parallel architectures," in SC - Proc. High Perform. Comput. Networking, Storage Anal. Companion, Co-located SC, 2011, pp. 71-72.
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2021-12-03 05:33:00