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

[Mark Abraham]

Hi,

Pressure coupling is expected to work with OpenCL, I tested it quite a bit
on Linux+gcc+AMD, but sharing a .tpr at a redmine would perhaps be useful

Thanks!

Mark

On Tue, Jul 14, 2015 at 5:12 PM Szilárd Páll <pall.szilard at gmail.com> wrote:

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