GROMACS version: 2020.3
GROMACS modification: No
Here post your question
Was doing the “quick and dirty installation” on my mac and all was going well until…
[ 79%] Building CXX object src/gromacs/CMakeFiles/libgromacs.dir/mdlib/shake.cpp.o
/Users/gazz/gromacs-2020.3/src/gromacs/mdlib/shake.cpp:237:10: error: no member named ‘qsort’ in namespace ‘std’
std::qsort(sb, ncons, sizeof(*sb), pcomp);
1 error generated.
…then the make aborted.
Has anyone had a similar issue?? Is there a fix??
This looks deep in the code. shake.cpp. I actually found the line. But I do not dare twiddle…
thanks for any help or suggestions!
What C and C++ compilers are you using? It seems to me like they (or rather, the C++ standard library) may not be up to date, but I am no expert.
If the compilers are old, you could try updating to e.g. gcc-10. On mac, they can be easily installed using Homebrew (brew.sh).
$ cmake -DCMAKE_C_COMPILER=gcc-10 -DCMAKE_CXX_COMPILER=g++-10
and the other options from the guide.
This seems to be a bug, I filed a bug report here
where you can follow the progress on fixing this.
I remember this already from the past, but I thought we fixed this ages
Will get fixed then for 2020.5 I think.
Can you please try to add
#include <cstdlib> to
src/gromacs/mdlib/shake.cpp and check whether this fixes it?