[gmx-users] How to redirect the calculation load toward GPU

[Mark Abraham]

You can see in the timing breakdown that PME is really dominating the cost.
mdrun -nt 1 is causing you to use only one of your two CPU cores, which is
part of the problem. The other is that your CPU is pretty weak for the way
GROMACS is currently engineered to use both CPU and GPU. There's only so
much that the auto-tuning can do about that.
Mark