I just can't install it on the node, who can help me?

User discussions
1

GROMACS version: The latest, but I’m a new bird.
GROMACS modification: No
Here post your question: This is my question.

[2006395004@login01 build-cpu-single]$ cmake … -DCMAKE_C_COMPILER=mpicc -DCMAKE_CXX_COMPILER=mpicxx -DGMX_MPI=on -DGMX_DOUBLE=off -DCMAKE_INSTALL_PREFIX=$HOME/software/gromacs-2021.2/sp-cpu -DGMX_FFT_LIBRARY=fftw3 2>&1 | tee cm.log
– Could NOT find Python3 (missing: Python3_EXECUTABLE Interpreter) (Required is at least version “3.6”)
Reason given by package:
Interpreter: Wrong major version for the interpreter “/usr/bin/python”

CMake Error in /gpfs/share/home/2006395004/software/gromacs-2021.2/build-cpu-single/CMakeFiles/CMakeTmp/CMakeLists.txt:
Target “cmTC_0f651” requires the language dialect “CXX17” , but CMake does
not know the compile flags to use to enable it.

CMake Error at /gpfs/share/home/2006395004/software/cmake-3.20.2/share/cmake-3.20/Modules/FindOpenMP.cmake:214 (try_compile):
Failed to generate test project build system.
Call Stack (most recent call first):
/gpfs/share/home/2006395004/software/cmake-3.20.2/share/cmake-3.20/Modules/FindOpenMP.cmake:459 (_OPENMP_GET_FLAGS)
cmake/gmxManageOpenMP.cmake:43 (find_package)
CMakeLists.txt:292 (include)

– Configuring incomplete, errors occurred!
See also “/gpfs/share/home/2006395004/software/gromacs-2021.2/build-cpu-single/CMakeFiles/CMakeOutput.log”.

So, What’s wrong with it?

Thank you !

2

Either install python-3.6> or disable it with -DGMX_PYTHON_PACKAGE=OFF. Also, gromacs doesn’t need an MPI wrapper name, compiler name should be sufficient. (use gcc instead of mpicc and g++ for mpicxx)

3

Thank you for your answer, but this error still appear , what should I do?

4

What is version of your compiler, looks like it does not have C++17 support

5

"[2006395004@login01 build]$ cmake …

– The C compiler identification is GNU 4.8.5
– The CXX compiler identification is GNU 4.8.5
[2006395004@login01 build]$ module unload
–auto -f --force mpich/3.2.1-gcc-4.8.5
cuda/10.1 fftw/3.3.4-gcc-4.8.5 gcc/8.3.0 --no-auto"

All the module load is above.

so all the fftw, mpich, and gcc must install by myself？

Thank you for your patient answers.

6

Thank you, after I module load new version gcc and remake the cmake. The problem is solved.

Thank you very much!