GROMACS modification: No
I am running Gromacs 2020.4 on WSL2, with NVidia CUDA acceleration. However, for some reason, mdrun using CPU only
(i.e. using gmx mdrun -ntmpi 1 -nb cpu -pme cpu -bonded cpu) is MUCH faster than with GPU
(i.e. using gmx mdrun -ntmpi 1 -nb gpu -pme gpu -bonded gpu), like 1h vs. 5h for 10ns of simulation.
It is also odd to me that GPU usage is only at around 2% during simulation.
I want to run as much in GPU as possible considering I have a really weak CPU (i5-6600) vs. a relatively good GPU (GTX 1070).
I should add, most of the time spent in the GPU accelerated sim. is in “Launch GPU ops”. For this I have set the GMX_DISABLE_GPU_TIMING environment variable as it says in the documentation, but it still does not perform well.
Is there something I am doing wrong?
Thanks in advance!