[gmx-developers] gromacs 5.1rc1 OpenCL problem with Parrinello-Rahman

[Carlo Camilloni]

Dear Gromacs devs

I am trying to test the OpenCL implementation of the new gromacs. I am using a topol.tpr for a production run from gromacs 5.0.4 
and running it either using a single cpu with gmx51rc1 or with a single cpu and one gpu on a MacPro using OpenCL (everything without openmp)

The code is compiled with clang, open-mpi and avx_256 simd, the compilation is straightforward!

Running the system with 1 cpu works well as expected  while as soon as I use the GPU/OpenCL (removing the -nb cpu flag) 
it crashes after ~100 steps. I generated the same topol.tpr  without pressure coupling (none instead of Parrinello-Rahman) and it works well.

Is there a problem between OpenCL and pressure coupling? Because I observed this same behaviour with other systems.

Apart from this, I think you are doing a great work with Gromacs development!

Best,
Carlo