Error compiling GROMACS 2021

User discussions
1

GROMACS version: 2021 (with GPU support)
GROMACS modification: No

I am trying to compile the latest release GROMACS 2021 (Downloads — GROMACS 2021 documentation) on a university cluster. Unfortunately, I am getting a string of errors that begin with:

/opt/rh/devtoolset-9/root/usr/include/c++/9/limits: In static member function ‘static constexpr long double std::numeric_limits<long double>::denorm_min()’:
/opt/rh/devtoolset-9/root/usr/include/c++/9/limits:1865:65: error: expected ‘)’ before numeric constant
 1865 |       denorm_min() _GLIBCXX_USE_NOEXCEPT { return __LDBL_DENORM_MIN__; }
      |                                                             ~   ^~~

The install script and log file for the full compilation output is attached.
install_gromacs_mpi_basic.sh.dat (571 Bytes) log_install_gromacs.txt.log (1.0 MB)

Please let me know if you have any suggestions.

Best regards,
Dan

2

Hi Dan,

This looks like a CUDA and your C++ standard library compatibility issue. I assume you have an otherwise functional C++ gcc 9 toolchain installation, can build with with GPU support turned off?
If so, please please file an issue on Issues · GROMACS / GROMACS · GitLab and attach the files you shared here.

As a workaround, you could try gcc 8 instead of 9 (CUDA 11.2 instead of 11.1)?

Cheers,
Szilárd

3

I can confirm that the code properly compiles without GPU support. I have opened a ticket here: Error compiling GROMACS 2021 with GPU support (#3905) · Issues · GROMACS / GROMACS · GitLab

4

Have you tried a different gcc or CUDA version?

5

I have tried different gcc versions, but I don’t have access to CUDA 11.2 unfortunately. I am working with the managers of the university cluster to get it installed. Nothing I have tried works with GPU support at CUDA 11.1.

6

OK, thanks, can you please update your gitlab report to reflect the exact software environment (compiler versions) you tried?

7

I’ve updated the gitlab report. I assume we can continue the discussion there.