[gmx-developers] gromacs 5.1rc1 OpenCL problem with Parrinello-Rahman
carlo.camilloni at gmail.com
Tue Jul 14 16:52:36 CEST 2015
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!
More information about the gromacs.org_gmx-developers