Automation for nsttcouple and nstpcouple limits performance
The default values for nsttcouple and nstpcouple of -1 lead to grompp setting the values to 10. Computing the energy every 10 steps lead to a high computational overhead, in particular with GPUs.
The plan is to set nsttcouple and nstpcouple to the smallest value of 100 and f*tau/dt, where f=5 for first order coupling and 20 for second order coupling.