[gmx-users] gmx 5.1.4, cuda9, Unsupported gpu architecture 'compute_20'

[Mark Abraham]

Hi,

On Mon, Jun 4, 2018 at 10:40 PM Tamas Hegedus <tamas at hegelab.org> wrote:

> Hi,
>
> I have to rerun a simulation done in gmx 5.1.4 to save also the water
> and ions.
>
> First, I took the equilibrated gro and the modified mdp to generate the
> input tpr for the production run using gmx 2018.1. The results are
> significantly different (I think that this is ok). But I would like to
> rerun also with gmx 5.1.4.
>

I am not aware of a good reason to want to do this, but if you did, you can
use a CPU-only build. gmx mdrun -rerun does not get the full benefit of GPU
offload, anyway.


> However, I have to compile the old version and there is cuda9 on the
> system I use. I get the nvcc fatal   : Unsupported gpu architecture
> 'compute_20' error. After running cmake I tried to delete all
> -gencode;arch=compute_20,code=sm_20; from the files listed below.
> However, they are regenerated after issuing make and make stops with the
> same error.
>
> How can I resolve this issue?
>

GROMACS 5.1.4 supported hardware that CUDA used to support, however the
much more recently released CUDA 9 does not. Either use a newer GROMACS
version, build without CUDA support, or build with an older CUDA version.

Mark


> Thanks for your help and suggestion,
>
> Tamas
>
> gromacs-5.1.4/build:
>
> CMakeCache.txt
> src/buildinfo.h
>
> src/gromacs/CMakeFiles/libgromacs.dir/mdlib/nbnxn_cuda/libgromacs_generated_nbnxn_cuda.cu.o.Release.cmake
>
> src/gromacs/CMakeFiles/libgromacs.dir/mdlib/nbnxn_cuda/libgromacs_generated_nbnxn_cuda_data_mgmt.cu.o.cmake.pre-gen
>
> src/gromacs/CMakeFiles/libgromacs.dir/mdlib/nbnxn_cuda/libgromacs_generated_nbnxn_cuda_data_mgmt.cu.o.Release.cmake
>
> src/gromacs/CMakeFiles/libgromacs.dir/mdlib/nbnxn_cuda/libgromacs_generated_nbnxn_cuda.cu.o.cmake.pre-gen
>
> src/gromacs/CMakeFiles/libgromacs.dir/gmxlib/gpu_utils/libgromacs_generated_gpu_utils.cu.o.cmake.pre-gen
>
> src/gromacs/CMakeFiles/libgromacs.dir/gmxlib/gpu_utils/libgromacs_generated_gpu_utils.cu.o.Release.cmake
>
> src/gromacs/CMakeFiles/libgromacs.dir/gmxlib/cuda_tools/libgromacs_generated_pmalloc_cuda.cu.o.Release.cmake
>
> src/gromacs/CMakeFiles/libgromacs.dir/gmxlib/cuda_tools/libgromacs_generated_cudautils.cu.o.cmake.pre-gen
>
> src/gromacs/CMakeFiles/libgromacs.dir/gmxlib/cuda_tools/libgromacs_generated_pmalloc_cuda.cu.o.cmake.pre-gen
>
> src/gromacs/CMakeFiles/libgromacs.dir/gmxlib/cuda_tools/libgromacs_generated_copyrite_gpu.cu.o.Release.cmake
>
> src/gromacs/CMakeFiles/libgromacs.dir/gmxlib/cuda_tools/libgromacs_generated_cudautils.cu.o.Release.cmake
>
> src/gromacs/CMakeFiles/libgromacs.dir/gmxlib/cuda_tools/libgromacs_generated_copyrite_gpu.cu.o.cmake.pre-gen
>
>
> --
> Tamas Hegedus, PhD
> Senior Research Fellow
> MTA-SE Molecular Biophysics Research Group
> Hungarian Academy of Sciences  | phone: (36) 1-459 1500/60233
> Semmelweis University          | fax:   (36) 1-266 6656
> Tuzolto utca 37-47             | mailto:tamas at hegelab.org
> Budapest, 1094, Hungary        | http://www.hegelab.org
>
> --
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