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

[Tamas Hegedus]

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.

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?

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