Failed GPU Build Gromacs (compute_35 and compute_37)

User discussions
1

GROMACS version: 2023
CUDA - 12.0
System- Ubuntu (WSL2)
GPU- GTX1650
Here post your question
I am trying to make a GPU build of Gromacs but it’s failing everytime

tanishque@DESKTOP-7V2NMM0:~/gromacs-2023/build$ sudo cmake … -DGMX_GPU=CUDA
– Could NOT find Python3 (missing: Python3_INCLUDE_DIRS Development Development.Module Development.Embed) (found suitable version “3.10.6”, minimum required is “3.7”)
– Checking if nvcc accepts flags --generate-code=arch=compute_35,code=sm_35
– Checking if nvcc accepts flags --generate-code=arch=compute_35,code=sm_35 - Failed
– Checking if nvcc accepts flags --generate-code=arch=compute_37,code=sm_37
– Checking if nvcc accepts flags --generate-code=arch=compute_37,code=sm_37 - Failed
– Could NOT find Doxygen (missing: DOXYGEN_EXECUTABLE)
– Doxygen not found. Documentation targets will not be generated.

2

I got the exact same message during compiling! Have you figured out the solution?

3

Hi!

Neither of the messages you posted indicate an error. Those are just status reports from checks that CMake (part of GROMACS build infrastructure) runs on your system. E.g., Doxygen is required for building code documentation; unless you need to build the GROMACS manual, there is no harm from it missing. Similarly, compute_35 and compute_37 are only needed if you have a 10-year-old Kepler GPU.

As long as CMake run finishes like below, there’s nothing to worry about:

-- Configuring done
-- Generating done
-- Build files have been written to: ...

If you are getting any fatal errors, please share the full log.

4

Try run

sudo apt install python3-dev*