[gmx-users] GROMACS 5.0.5 GPU version on K620

[Szilárd Páll]

Krzysztof,

Whyle GROMACS 5.0.x build system does not explicitly generate options
targeting 5.x devices, the binary built should still be compatible with
your GPU. You can try adding the device-specific optimization flags with the
-DCUDA_NVCC_FLAGS_RELEASE="-gencode;arch=compute_50,code=sm_50"
cmake flag, but I'm not sure this fix the issue.

What does gmx -version show?

Cheers,

--
Szilárd

On Fri, Jul 17, 2015 at 11:49 PM, Krzysztof Kuczera <kkuczera at ku.edu> wrote:

> Hi Group,
>
> I am getting a run-time error  on my Linux workstation with K620 GPU
>   for the GPU version of GROMACS 5.0.5
>   using gcc 4.8.3 and CUDA Toolkit 7.0  I had no problem compiling the code
>   but got this error when starting a test case:
>
> Program mdrun, VERSION 5.0.5
> Source code file:
> /home/kuczera/prog/gromacs-5.0.5/src/gromacs/mdlib/nbnxn_cuda/
> nbnxn_cuda.cu, line: 619
>
> Fatal error:
> cudaStreamSynchronize failed in cu_blockwait_nb: an illegal memory access
> was encountered
>
> Searching the Web, I found that this type of error was already resolved in
> GROMACS 4.6 some time ago.
> Could somebody suggest a solution?
>
> We have been able to compile and run GROMACS 5.0.4 on an older GPU with
> compute capability 3.5,
> my newer K620 has compute capability 5.0 - could this be the problem ?
>
> Thanks
> Krzysztof
>
> --
> Krzysztof Kuczera
> Departments of Chemistry and Molecular Biosciences
> The University of Kansas
> 1251 Wescoe Hall Drive, 5090 Malott Hall
> Lawrence, KS 66045
> Tel: 785-864-5060 Fax: 785-864-5396 email: kkuczera at ku.edu
> http://oolung.chem.ku.edu/~kuczera/home.html
>
> --
> Gromacs Users mailing list
>
> * Please search the archive at
> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before
> posting!
>
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or
> send a mail to gmx-users-request at gromacs.org.
>