+++++++++++++++++++++++++++++++++++++++++ MD Software Benchmarks Author: Mauricio Esguerra Date: August 18, 2019 Update: August 18, 2019 +++++++++++++++++++++++++++++++++++++++++ System type: GPCR Size: 63677 atoms; 40128 TIP3P water-atoms; 18760 POPC-lipid-atoms; 4748 GPCR-atoms MD-Machine: OpenMM 7.3 GPU: Tesla V100-PCIE CPU: 2 Intel Xeon CPU E5-2690 v4 @ 2.60GHz ns/day: ~82 source: Mauricio Esguerra System type: GPCR Size: 53991 atoms; 41532 SPC water-atoms; 7280 Berger-POPC-lipid-atoms; 4844 GPCR-atoms MD-Machine: GROMACS 5.1 GPU: No CPU: 300 cores Intel(R) Xeon(R) CPU E5-2650 v3 @ 2.30GHz ns/day: ~224.389 source: Mauricio Esguerra System type: 1WDN; Glutamine Binding Protein Size: 61153 atoms; 57957 water-atoms; 3555 Protein-atoms MD-Machine: GROMACS 2019.3 GPU: 1 GPU CPU: 5 Cores ns/day: 109.660 source: hecbiosim, UK council System type: Unknown Channel Protein embeded in membrane Size: 81743 atoms; 59307 water-atoms; 14092 lipid-atoms; 8140 Protein-atoms MD-Machine: GROMACS 2018 GPU: 4 GPU 2080 CPU: Ryzen 1950X 16 cores ns/day: 332.83 source: kutzner_grubmuller2019 J.Comp.Chem +++++++++++++++++++++++++++++++++++++++++ LINKS: +++++++++++++++++++++++++++++++++++++++++ http://www.hecbiosim.ac.uk/jade-benchmarks https://github.com/hpc-uk/archer-benchmarks/blob/master/reports/single_node/index.md#tab16 https://www.mpibpc.mpg.de/16460085/bench.pdf