My computer characteristics used to be:
8 GB RAM
Nvidia GTX 960
Gromacs 2018.2 uses 100% of the CPU and 93-97% of the GPU for a protein system solvated in water and counter ions(65000 atoms) so it was good.
Recently a big donation with Titan XP arrived.
Running the same system on the GPU uses only 50-55%, yet uses 100% CPU.
Should I recompile Gromacs for the new GPU?
Ph.D. student at Russian-Armenian University