Error During gromacs-2022 installation

User discussions
1

GROMACS version: 2022
GROMACS modification: No
Dear all,
During the installation of GROMACS-2022 in cluster we are getting the following error

cmake … -DCMAKE_INSTALL_PREFIX=/apps/gromacs-2022 -DGMX_BUILD_OWN_FFTW=ON -DREGRESSIONTEST_DOWNLOAD=ON -DGMX_FFT_LIBRARY=fftw3 -DBUILD_SHARED_LIBS=ON -DGMX_DOUBLE=ON -DGMX_MPI=ON -DGMX_GPU=ON
– The C compiler identification is GNU 4.8.5
– The CXX compiler identification is GNU 4.8.5
– Check for working C compiler: /usr/bin/cc
– Check for working C compiler: /usr/bin/cc – works
– Detecting C compiler ABI info
– Detecting C compiler ABI info - done
– Detecting C compile features
– Detecting C compile features - done
– Check for working CXX compiler: /usr/bin/c++
– Check for working CXX compiler: /usr/bin/c++ – works
– Detecting CXX compiler ABI info
– Detecting CXX compiler ABI info - done
– Detecting CXX compile features
– Detecting CXX compile features - done
– Could NOT find Python3 (missing: Python3_EXECUTABLE Python3_LIBRARIES Python3_INCLUDE_DIRS Interpreter Development) (Required is at least version “3.7”)
CMake Error in /apps/scratch/compile/gromacs-2022/build22042022/CMakeFiles/CMakeTmp/CMakeLists.txt:
Target “cmTC_8bbf1” requires the language dialect “CXX17” , but CMake does
not know the compile flags to use to enable it.

CMake Error at cmake/gmxDetectTargetArchitecture.cmake:43 (try_compile):
Failed to generate test project build system.
Call Stack (most recent call first):
CMakeLists.txt:168 (gmx_detect_target_architecture)

– Configuring incomplete, errors occurred!
See also “/apps/scratch/compile/gromacs-2022/build22042022/CMakeFiles/CMakeOutput.log”.

Why this error is coming? Is it because of older version of the operating system? We have CentOS Linux 7. Please help me in this regard

2

Hello, this is a known issue with the outdated compilers that CentOS is shipping as the default. You need to enable a dev-toolset that provides the minimum compilers and standard libraries.

Cheers
Paul

| Bratin
April 22 |

  • | - |

GROMACS version: 2022
GROMACS modification: No
Dear all,
During the installation of GROMACS-2022 in cluster we are getting the following error

cmake … -DCMAKE_INSTALL_PREFIX=/apps/gromacs-2022 -DGMX_BUILD_OWN_FFTW=ON -DREGRESSIONTEST_DOWNLOAD=ON -DGMX_FFT_LIBRARY=fftw3 -DBUILD_SHARED_LIBS=ON -DGMX_DOUBLE=ON -DGMX_MPI=ON -DGMX_GPU=ON
– The C compiler identification is GNU 4.8.5
– The CXX compiler identification is GNU 4.8.5
– Check for working C compiler: /usr/bin/cc
– Check for working C compiler: /usr/bin/cc – works
– Detecting C compiler ABI info
– Detecting C compiler ABI info - done
– Detecting C compile features
– Detecting C compile features - done
– Check for working CXX compiler: /usr/bin/c++
– Check for working CXX compiler: /usr/bin/c++ – works
– Detecting CXX compiler ABI info
– Detecting CXX compiler ABI info - done
– Detecting CXX compile features
– Detecting CXX compile features - done
– Could NOT find Python3 (missing: Python3_EXECUTABLE Python3_LIBRARIES Python3_INCLUDE_DIRS Interpreter Development) (Required is at least version “3.7”)
CMake Error in /apps/scratch/compile/gromacs-2022/build22042022/CMakeFiles/CMakeTmp/CMakeLists.txt:
Target “cmTC_8bbf1” requires the language dialect “CXX17” , but CMake does
not know the compile flags to use to enable it.

CMake Error at cmake/gmxDetectTargetArchitecture.cmake:43 (try_compile):
Failed to generate test project build system.
Call Stack (most recent call first):
CMakeLists.txt:168 (gmx_detect_target_architecture)

– Configuring incomplete, errors occurred!
See also “/apps/scratch/compile/gromacs-2022/build22042022/CMakeFiles/CMakeOutput.log”.

Why this error is coming? Is it because of older version of the operating system? We have CentOS Linux 7. Please help me in this regard