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

Szilárd Páll pall.szilard at gmail.com
Tue Jul 14 17:12:33 CEST 2015

Hi Carlo,

Do the regressiontests pass on your build? There are two tests that
use Parrinello-Rahman, so I expect those to also fail.

As you use clang (=>no OpenMP support) I assume you are running 1 CPU
thread in the GPU run (multiple ranks per GPU is not supported), right?

If your regressiontest run fails, can you please file a bug in redmine?



On Tue, Jul 14, 2015 at 4:52 PM, Carlo Camilloni <carlo.camilloni at gmail.com>

> 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
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