GROMACS version: 2021.1
GROMACS modification: Yes/No No
Here post your question Dear all,
Here I am reporting a performance degradation with the new version of GROMACS
The system is with RTX 3070 and 32 thread (2x 8 core processor)
Execution command: gmx mdrun -v -ntmpi 1 -ntomp 32 -deffnm test -gpu_id 0 -nb gpu -bonded gpu
The simulation system contain 6124312 atoms.
The same system with the same configuration is done with GROMACS 2020 and performance is reported below:
GROMACS 2021.1
13 ns/day
Card usage: 26 %
GROMACS 2020.6
42 ns/day
Card usage: 67 %
CUDA version: 11.2