Unable to enable GROMACS with GPU

User discussions
1

GROMACS version: 2020.1
GROMACS modification: Yes/No
Here post your question: Dear GROMACS users,
I am trying to make my GROMACS GPU enabled… I have already installed GROMACS on my system and trying to enable it on GPU:
sudo cmake … -DGMX_GPU=CUDA -DCUDA_TOOLKIT_ROOT_DIR=/usr/local/cuda
but it is throwing error:
Check for working NVCC/C++ compiler combination with nvcc ‘/usr/bin/nvcc’
– Check for working NVCC/C compiler combination - broken
– /usr/bin/nvcc standard output: ‘’
– /usr/bin/nvcc standard error: 'In file included from /usr/include/cuda_runtime.h:83,
from :
/usr/include/crt/host_config.h:138:2: error: #error – unsupported GNU version! gcc versions later than 8 are not supported!
138 | #error – unsupported GNU version! gcc versions later than 8 are not supported!
| ^~~~~
’
CMake Error at cmake/gmxManageNvccConfig.cmake:182 (message):
NVCC/C++ compiler combination does not seem to be supported. CUDA
frequently does not support the latest versions of the host compiler, so
you might want to try an earlier C++ compiler version and make sure your
CUDA compiler and driver are as recent as possible.
Call Stack (most recent call first):
cmake/gmxManageGPU.cmake:208 (include)
CMakeLists.txt:578 (gmx_gpu_setup)

– Configuring incomplete, errors occurred!
See also “/home/dms/Downloads/gromacs-2020.4/build/CMakeFiles/CMakeOutput.log”.
See also “/home/dms/Downloads/gromacs-2020.4/build/CMakeFiles/CMakeError.log”.

Please help me resolving this issue…

I have installed gcc version-8 as well, but still it is not working

2

BS"D

It’s telling you that your version of cuda and gcc are not compatible. You should use a later version of cuda (of course that may force you to update the Nvidia driver on that machine).

Harry

3

I have tried it but its not working…

4

BS"D

Which version of cuda do you have, and what is linked to /usr/local/cuda?

5

Please help me. I have a similar problem when installing GROMACS 2024.4 with an RTX 3090 GPU, CUDA 12.4, and GCC 11.4.0 (I think its compatible). I have already run:

cmake … -DGMX_BUILD_OWN_FFTW=ON -DREGRESSIONTEST_DOWNLOAD=ON -DGMX_GPU=CUDA

but the GPU remains disabled and not detected. I don’t get any error messages.

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7

Hi!

GPU support: disabled means that the version of GROMACS you are running is not the one built with -DGMX_GPU=CUDA.

Just to make sure: cmake command only prepares GROMACS build. After that, you need to run make && make check && sudo make install to actually compile and install the new version. If you already did that: you can check the output of sudo make install to see where the new version is installed, and run which gmx to see what binary is run when you type gmx.