RPMDMonteCarloBarostat not changing box volume?

[Nabil Faruk]

Hi, I tried out the new RPMDMonteCarloBarostat with a ~(2 nm)^3 box of (q-SPC/Fw) water at 1 bar and various update freqs (5-50 steps) and platforms (Reference, OpenCL, CUDA). However, the volume reported when I call getState() on the RPMD integrator and then getPeriodicBoxVolume() on the state does not change during the course of the simulation. In contrast, the regular MonteCarloBarostat with the classical Langevin integrator produces volume changes with similar settings.

[Peter Eastman]

Hi Nabil,

How long did you run your simulation for?

It's hard to guess at what might be going on without more information. I don't suppose you can post your script and input files?

Peter