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  • GROMACS
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  • #3905
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Created Feb 11, 2021 by Daniel Kozuch@dkozuch

Error compiling GROMACS 2021 with GPU support

This is related to a question of mine on the GROMACS User listserv (https://gromacs.bioexcel.eu/t/error-compiling-gromacs-2021/1572)

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 log_install_gromacs.txt.log

According to Szilárd: "This looks like a CUDA and your C++ standard library compatibility issue." I can confirm that the code properly compiles without GPU. I do not yet have access to CUDA 11.2 on the university cluster unfortunately, so I cannot test with that.

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