GROMACS version: 2020.2
GROMACS modification: No
I am trying to use all 4 GPUs I have on my node, so I am using the following command:
gmx mdrun -nb gpu -pme gpu -bonded gpu -update gpu -ntmpi 4 -ntomp 7 -npme 1 -pin on -pinstride 1 -s nvt.tpr -v -deffnm nvt
with pme_order=6, I get the following error:
“Cannot compute PME interactions on a GPU, because PME GPU does not support interpolation orders other than 4.”
Is there a way to solve this problem? or should I have to switch PME to CPU and in this case, I won’t be able to use the 4 GPUs that I have because I would have to switch to 1 GPU?
and is this problem solved in newer versions?
Thanks in advance,