Gromacs(2016)/Spack Compilation Fails- error: 'numeric_limits' is not a member of 'std'

User discussions
1

GROMACS version: 2016.3
GROMACS modification: No

Hello Folks,

I’m new to the HPC world and I’m playing around with Spack and Gromacs. I currently have the following Dockerfile

FROM ubuntu:22.04

RUN apt-get update && DEBIAN_FRONTEND="noninteractive"  \
    TZ="America/New_York" apt-get install -y tzdata
RUN apt install -y environment-modules  \
    wget gpg build-essential  \
    kmod nano dos2unix dbus systemd  \
    cgroup-tools net-tools cmake  \
    git gfortran
RUN git clone https://github.com/spack/spack /opt/Spack
RUN echo '. /opt/Spack/share/spack/setup-env.sh' >> /etc/profile
RUN /opt/Spack/bin/spack install gromacs@2016.3

When Spack is getting installed, it fails with the following error from the minimize.cpp file

some_long_path...minimize.cpp:2597:32: error: 'numeric_limits' is not a member of 'std'
 2597 |             s_try->epot = std::numeric_limits<real>::infinity();
      |                                ^~~~~~~~~~~~~~
some_long_path...mdlib/minimize.cpp:2597:51: error: expected primary-expression before '>' token
 2597 |             s_try->epot = std::numeric_limits<real>::infinity();

Does anyone have any advice on what I might be doing wrong?

Any help is greatly appreciated

2

Hi!

What’s going wrong is that GROMACS 2016 is too old and does not support new compilers. If you really need to use GROMACS 2016, you can add

#include <limits>

att the top (near other includes) in the troublesome files.

3

Thank you very much!