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...

Currently (I'm still on OpenMM 4.1.1 but I'm assuming this is still an issue for OpenMM 5), when you call getState() on a context set up by the RPMD Integrator and have the parameter enforcePeriodicBox=1, particle positions are translated into the box by molecule centers, but the copies are not cons...

Thanks

Thanks for the response. For the limitations on the number of copies: we are interested in accelerating PIMD/RPMD of simulations of low temperature molecular systems using OpenMM. At low temperature the number of beads (fourier modes) can get very large. This number is not known a priori and so a co...

Hi, I have a couple of questions (OpenMM 4.1.1): 1. When I specify more than 450 copies for RPMD integrator (no matter the number of atoms), I get the following error during integration with the OpenCL platform: OpenCL internal error: CL_OUT_OF_RESOURCES error executing CL_COMMAND_NDRANGE_KERNEL on ...