GROAMCS 5.1.5 installation with CUDA enabled GPU


I have Nvidia Geforce GTX1080 (8gb) installed in my workstation along with NVCC (CUDA 9.1) version: 9.1.85. I am trying to build and install Gromcas 5.1.5 using following sequence. However I am getting error as mentioned below. Could you please help to resolve the problem.

Cmake command to generate build files was successful:



Making install in m4
[ 0%] Completed ‘fftwBuild’
[ 0%] Built target fftwBuild
[ 0%] Generating baseversion-gen.c
[ 1%] Building NVCC (Device) object src/gromacs/CMakeFiles/libgromacs.dir/gmxlib/cuda_tools/
nvcc fatal : Unsupported gpu architecture ‘compute_20’
CMake Error at (message):
Error generating

src/gromacs/CMakeFiles/libgromacs.dir/build.make:63: recipe for target ‘src/gromacs/CMakeFiles/libgromacs.dir/gmxlib/cuda_tools/’ failed
make[2]: *** [src/gromacs/CMakeFiles/libgromacs.dir/gmxlib/cuda_tools/] Error 1
CMakeFiles/Makefile2:1291: recipe for target ‘src/gromacs/CMakeFiles/libgromacs.dir/all’ failed
make[1]: *** [src/gromacs/CMakeFiles/libgromacs.dir/all] Error 2
Makefile:160: recipe for target ‘all’ failed
make: *** [all] Error 2

Thanks in advance…

CUDA 9.1 and CUDA 9.0 don’t support compute_20

You’ll need to either:

  1. modify the makefile to remove any arch references to compute_20, sm_20, and/or sm_21
  1. Use CUDA 8 instead.

Thanks for your suggestion.

I am facing problem in installing CUDA 8.0 Feb 2017 version. Whenever I am trying to install it my lightdm is getting crashed and I am looping in the login window of Ubuntu. To log in into my ubuntu, I need to uninstall nvidia and reboot.

Please suggest with this.

The necessary steps to avoid this are actually covered in the linux install guide:

“No OpenGL Libraries --no-opengl-libs Prevents the driver installation from installing NVIDIA’s GL libraries. Useful for systems where the display is driven by a non-NVIDIA GPU. In such systems, NVIDIA’s GL libraries could prevent X from loading properly.”

I had the same problem installing gromacs 2018.3 in a computer with GTX1650, NVCC (CUDA 11.0).
In my case, CMake could not generate “build\src\gromacs\CMakeFiles\libgromacs.dir\mdlib\nbnxn_cuda.\”
I found that in gmxManageNvccConfig.cmake is not stated the sm_75 which is the architecture of GTX1650. So to solve this I copied a updated version (gromacs 2020.4) of this file that contains the architecture sm_75 to the same folder “gromacs-2018.3\cmake” and the problem was solved.