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

[Tamas Hegedus]

Hi,

I do not do an mdrun -rerun. I think that I can not do it, since I have 
a trajectory with protein only. And I aimed to have a trajectory with 
the protein, water, and ions. Do I misunderstand something?


On 06/04/2018 10:45 PM, Mark Abraham wrote:
> 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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-- 
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