Gromacs 2023 Install error

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1

GROMACS version: 2023
GROMACS modification: No
Here post your question

I tried installing Gromacs 2023 on Ubuntu 20.04 LTS using the following command:
mkdir build
cd build
sudo cmake .. -DGMX_BUILD_OWN_FFTW=ON -DREGRESSIONTEST_DOWNLOAD=ON -DGMX_GPU=CUDA -DCMAKE_INSTALL_PREFIX=/usr/local/gromacs2023
(without sudo, a large number of permission errors were obtained)

When running the above, I get the following error:
– Could NOT find Python3 (missing: Python3_INCLUDE_DIRS Development Development.Module Development.Embed) (found suitable version “3.8.2”, minimum required is “3.7”)
CMake Error at cmake/gmxManageCuda.cmake:39 (message):
CUDA acceleration is not available in double precision
Call Stack (most recent call first):
CMakeLists.txt:649 (include)

– Configuring incomplete, errors occurred!
See also “/home/raman/Downloads/gromacs-2023/build/CMakeFiles/CMakeOutput.log”.
See also “/home/raman/Downloads/gromacs-2023/build/CMakeFiles/CMakeError.log”.

Interestingly, the double precision build of Gromacs 2023 installs without error. The commands used were
mkdir build_d
cd build_d
sudo cmake .. -DGMX_BUILD_OWN_FFTW=ON -DREGRESSIONTEST_DOWNLOAD=ON -DGMX_DOUBLE=on -DCMAKE_INSTALL_PREFIX=/usr/local/gromacs2023_d

As can be seen, the build directory for double precision was different from the mixed precision build directory.

A similar error was reported at https://gromacs.bioexcel.eu/t/installation-issue/5178 and the advise there was to check permissions of build and source directories. I don’t think this is a permission issue because the files are in my user directory and installation permissions have been taken care of with sudo.

Please help resolve the issue.

Thanks!
RPS

2

CMakeError.log (29.2 KB)
CMakeOutput.log (134.9 KB)

Here are the log files.

3

Hello!

CUDA acceleration is not available in double precision

without sudo, a large number of permission errors were obtained

You might have some old cached settings in your build directory. You can try explicitly adding -DGMX_DOUBLE=off you your CMake command line to override the cache or remove and recreate the build directory to clear the cache fully.