Gromacs install error

User discussions
1

GROMACS version: gromacs 2023.3
GROMACS modification: No

Hi, alls.
When I installed gromacs 2023.3 (pathced plumed 2), install process showed this error.


[ 83%] Building CXX object src/gromacs/CMakeFiles/libgromacs.dir/mdrun/md.cpp.o
/home/hjyoon/download/gromacs-2023.3/src/gromacs/mdrun/md.cpp: In member function ‘void gmx::LegacySimulator::do_md()’:
/home/hjyoon/download/gromacs-2023.3/src/gromacs/mdrun/md.cpp:1155:69: error: invalid conversion from ‘int’ to ‘const gmx::EnumerationArray<FreeEnergyPerturbationCouplingType, std::vector<double> >*’ [-fpermissive]
 1155 |           gmx_enerdata_t hrex_enerd(enerd->grpp.nener, nlambda == 0 ? 0 : nlambda - 1);
      |                                                        ~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~
      |                                                                     |
      |                                                                     int
In file included from /home/hjyoon/download/gromacs-2023.3/src/gromacs/mdlib/energyoutput.h:53,
                 from /home/hjyoon/download/gromacs-2023.3/src/gromacs/mdrun/md.cpp:85:
/home/hjyoon/download/gromacs-2023.3/src/gromacs/mdtypes/enerdata.h:221:106: note:   initializing argument 2 of ‘gmx_enerdata_t::gmx_enerdata_t(int, const gmx::EnumerationArray<FreeEnergyPerturbationCouplingType, std::vector<double> >*)’
  221 |        const gmx::EnumerationArray<FreeEnergyPerturbationCouplingType, std::vector<double>>* allLambdas);
      |        ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~

At global scope:
cc1plus: note: unrecognized command-line option ‘-Wno-cast-function-type-strict’ may have been intended to silence earlier diagnostics
make[2]: *** [src/gromacs/CMakeFiles/libgromacs.dir/build.make:10044: src/gromacs/CMakeFiles/libgromacs.dir/mdrun/md.cpp.o] Error 1
make[1]: *** [CMakeFiles/Makefile2:4233: src/gromacs/CMakeFiles/libgromacs.dir/all] Error 2
make: *** [Makefile:166: all] Error 2

I used follow command to install gromacs. (cuda version 12.3)
" cmake … -DGMX_MPI=ON -DGMX_GPU=CUDA -DCMAKE_PREFIX_PATH=/Software/gromacs_2023.3"

could you tell me how i can resolve this problem?
thank you

2

Hi,

I have the same problem. However, I am using Gromacs 2023.5 and Plumed version 2.9.1.
Did you manage to resolve this?

Thanks

3

Does the error persist if you install GROMACS 2023? The latest plumed 2.9.1 patch for GROMACS is the 2023 version. How did you patch the 2023.5?