Gromacs 2020 installation error

User discussions
1

GROMACS version:
GROMACS modification: Yes/No
I am trying to install gromacs 2020 , ubuntu version - Ubuntu 22.04.3 but it is showing error, after this command -

sudo cmake … -DGMX_BUILD_OWN_FFTW=ON -DREGRESSIONTEST_DOWNLOAD=OFF -DREGRESSIONTEST_PATH=/home/pharmacy/Desktop/temp/regressiontests-2020 -DCMAKE_INSTALL_PREFIX=/opt/local/gromacs -DGMX_GPU=off -DGMX_USE_TNG=off -DGMX_MPI=OFF -DGMX_INSTALL_LEGACY_API=ON

sudo make

error attached in picture

I am unable to resolve this issue , therefore, I request sir to please help with this so that I could continue my work efficiently.

problem
problem1091×612 203 KB

2

Unless there is a specific reason why you would need the 2020 version, I would recommend downloading the current (2023) release from https://manual.gromacs.org/current/download.html.

3

hello sir, thanks for your reply . I am installing g_MMPBSA module for free energy calculation whch not compatible with 2023 version. henceI am installing this 2020 version.

4

It seems to be related to this bug GROMACS 2020.6 does not compile with gcc 11 (#4289) · Issues · GROMACS / GROMACS · GitLab. Apparently it’s an incompatibility with your compiler. As we’re not fixing issues in 2020 anymore, you will have add #include <limits> to the include block (early in the file) of src/gromacs/modularsimulator/modularsimulator.h. I hope that helps.

5

HI, I have the same problem how can I solve it please?

6

If it’s the same problem, you should be able to solve it as I suggested above.