Multiple energy groups is not implemented for GPUs, falling back to the CPU. For better performance, run on the GPU without energy groups and then do gmx mdrun -rerun option on the trajectory with an energy group .tpr file.
Hello, I had the same issue for my mdrun, so thank you for this thread!
I ran on the GPU without the energygrps like Alessandra suggested but now I am a little stuck on what to do next.
I know I have to create the .tpr file with the energygrps and then run ‘gmx mdrun -rerun’ with that tpr file, like the error says but I am not sure how to do this?
Is it the same as running a normal md run? So, does it take the same amount of time and memory? As in should I have the same GPU memory and time allocated as to the original simulation?
And would the command be something like:
gmx mdrun -s new.tpr -rerun md_rerun.xtc