GROAMCS 5.1.5 installation with CUDA enabled GPU

Accelerated Computing CUDA CUDA Programming and Performance
1

Hi,

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:

cmake … -DGMX_BUILD_OWN_FFTW=ON -DREGRESSIONTEST_DOWNLOAD=ON -DGMX_GPU=on -DGMX_BUILD_MDRUN_ONLY=on -DGMX_BINARY_SUFFIX=_cuda -DGMX_LIBS_SUFFIX=_cuda -DCUDA_TOOLKIT_ROOT_DIR=/usr/local/cuda-9.1

ERROR FROM make:

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/libgromacs_generated_copyrite_gpu.cu.o
nvcc fatal : Unsupported gpu architecture ‘compute_20’
CMake Error at libgromacs_generated_copyrite_gpu.cu.o.cmake:207 (message):
Error generating
/home/joydeep/Downloads/gromacs-5.1.5/build/src/gromacs/CMakeFiles/libgromacs.dir/gmxlib/cuda_tools/./libgromacs_generated_copyrite_gpu.cu.o

src/gromacs/CMakeFiles/libgromacs.dir/build.make:63: recipe for target ‘src/gromacs/CMakeFiles/libgromacs.dir/gmxlib/cuda_tools/libgromacs_generated_copyrite_gpu.cu.o’ failed
make[2]: *** [src/gromacs/CMakeFiles/libgromacs.dir/gmxlib/cuda_tools/libgromacs_generated_copyrite_gpu.cu.o] 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…

2

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.
3

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.

4

[url][Solved] Titan X for CUDA 7.5 login-loop error [Ubuntu 14.04] - CUDA Setup and Installation - NVIDIA Developer Forums

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

[url]Installation Guide Linux :: CUDA Toolkit Documentation

“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.”

5

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.\libgromacs_generated_nbnxn_cuda.cu.o”
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.