MD benchmark

Benchmark settings:

  • MD program: Gromacs 2020.2

  • GPU Driver Version: 440.64.00

  • CUDA Version: 10.2

  • Force field: AMBER ff99

  • Water model: TIP3P water

  • Cutoffs for vdW and Coulomb: 12 Å

  • PME grid spacing: 1.2 Å

  • Timestep: 2 fs

  • Number of CPU cores (-nt option): 12

Benchmark systems:

  • Trp-cage: 6,545 atoms

  • Villin HP35: 9,659 atoms

  • GFP: 27,431 atoms

  • Hbb: 56,986 atoms

  • PCNA: 87,768 atoms

  • PCNA: 288,150 atoms

Computer systems:

  • RTX 3090 (Air) on AMD Threadripper 3970X in the server room

  • RTX 2080Ti (Liquid) on AMD Ryzen 3900X desktop in the office

  • RTX 2080S (Liquid) on AMD Ryzen 3900X desktop in the office

  • Tesla V100 (Air) on Intel Gold 5118 (dual) in the server room

  • Quadro RTX 8000 (Air) on AMD Epyc 7742 (dual) in the server room

  • RTX 2080Ti (Air) on Intel Xeon Gold 6126 (dual) in the server room

  • GTX 1080Ti (Air) on AMD Threadripper 1950X

  • AMD 3970X (32 cores)