![]() It also contains the gmxapi extension for the single precision MPI build. This is a GPU enabled build, containing both MPI and threadMPI builds. Newtonian equations of motion for systems with hundreds to millions of If the error is still reported, try to remove the - j in make install -j (although I don't know why, obviously parallel processing will be faster, which seems to increase the burden on the CPU).GROMACS is a versatile package to perform molecular dynamics, i.e. You can try to create a swap partition to make memory use more reasonable. Make: *** Error 2Ĭ++: Internal error: Killed (program cc1plus) ![]() Just update it according to the above.įinally, this error may be encountered during compilation: g++: fatal error: Killed signal terminated program cc1plus These two errors seem to be caused by the low gcc version. Not know the compile flags to use to enable it.ĬMake Error at cmake/gmxDetectTargetArchitecture.cmake:44 (try_compile):įailed to generate test project build system.ĬMakeLists.txt:168 (gmx_detect_target_architecture) Target "cmTC_90232" requires the language dialect "CXX17", but CMake does ![]() If the gcc version is too low, the following errors may be reported: CMake Error in /sob/gromacs-2021.3/build/CMakeFiles/CMakeTmp/CMakeLists.txt: If you need to use it for a long time, you can refer to ): yum install centos-release-scl -y You can update it like this (scl only temporarily enables the higher version of gcc, and the shell will close automatically after exiting. However, the version of gcc provided by yum may be too low (gcc version greater than 5.1.x is required for compilation). You can install it directly using yum install gcc-c + +. This is because the gcc compiler is not installed (naive, I thought cmake would bring this kind of thing). ![]() The following errors occurred during compilation of gromacs: No CMAKE_CXX_COMPILER could be found. However, there are still several problems. cmake3 can be downloaded according to the tutorial. I mainly follow the tutorial written by sob God( ). Just follow the following guide for installation.)ģ.2 gromacs( (there are also installation tutorials ) If you want to understand the meaning of each setting, you can take a look. X, please refer to (the above two are nanny level tutorials)ģ.1 Fourier transform software fftw( (there is also an installation guide. Most Linux systems come with Python 2, so manual bosses may also need to install Python 3 For versions above 6. For manual installation, please refer to ; However, compiling gromacs also requires Python 3 support. Linux machines that can run (the following description uses Centos 7.x, and I use Alibaba cloud ECS)Ģ.1 cmake3 (the following tutorial has fool version installation. Some things need to be prepared before installation (the specific installation methods of these will be described below, but if you like to configure your own environment, you can also make it manually):ġ. ![]()
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