Gromacs2020.6安装Cuda加速版，cmake步骤报错

annaqz

我按照社长http://sobereva.com/457帖子中的内容安装gromacs2020.6。由于系统是Centos7.8，需要对gcc进行升级。开始是按照https://www.cnblogs.com/jixiaohua/p/11732225.html这个方法进行升级的。cuda版本是cuda11.2.

顺利安装cmake3和FFTW库，接下来安装GROMACS。在进行到cmake3 .. -DCMAKE_INSTALL_PREFIX这一步时报错。


后来按照思想公社群友的提示，重新进行gcc升级操作，具体操作如下：
sudo yum install centos-release-scl-rh
sudo yum install devtoolset-8-gcc devtoolset-8-gcc-c++ devtoolset-8-gcc-gfortran.x86_64
echo "source /opt/rh/devtoolset-8/enable" >> ~/.bashrc
source ~/.bashrc
再次cmake3 .. -DCMAKE_INSTALL_PREFIX这一步操作时依旧报错，提示如下，

CMake Error: Could not open file for write in copy operation /opt/soft/gromacs-2020.6/build/VersionInfo-partial.cmake.cmakein.tmp
CMake Error: : System Error: Permission denied
CMake Error at cmake/gmxVersionInfo.cmake:420 (configure_file):
  configure_file Problem configuring file
Call Stack (most recent call first):
  CMakeLists.txt:77 (include)

CMake Error: Could not open file for write in copy operation /opt/soft/gromacs-2020.6/build/DartConfiguration.tcl.tmp
CMake Error: : System Error: Permission denied
CMake Error at /usr/share/cmake3/Modules/CTestTargets.cmake:28 (configure_file):
  configure_file Problem configuring file
Call Stack (most recent call first):
  /usr/share/cmake3/Modules/CTest.cmake:266 (include)
  cmake/gmxCTestUtilities.cmake:52 (include)
  CMakeLists.txt:114 (gmx_ctest_init)


CMake Warning at cmake/gmxTestCompilerProblems.cmake:46 (message):
  The versions of the C and C++ compilers do not match (8.3.1 and 4.8.5,
  respectively).  Mixing different C/C++ compilers can cause problems.
Call Stack (most recent call first):
  CMakeLists.txt:345 (gmx_test_compiler_problems)

CMake Error at cmake/gmxTestCompilerProblems.cmake:72 (message):
  GCC version 5 or later required.  Earlier versions don't have full C++14
  support.
Call Stack (most recent call first):
  CMakeLists.txt:345 (gmx_test_compiler_problems)

-- Configuring incomplete, errors occurred!
See also "/opt/soft/gromacs-2020.6/build/CMakeFiles/CMakeOutput.log".
See also "/opt/soft/gromacs-2020.6/build/CMakeFiles/CMakeError.log".
CMake Error: Cannot open file for write: /opt/soft/gromacs-2020.6/build/CMakeCache.txt.tmp
CMake Error: : System Error: Permission denied
CMake Error: Unable to open cache file for save. /opt/soft/gromacs-2020.6/build/CMakeCache.txt
CMake Error: : System Error: Permission denied
不知道这个问题要怎么解决？麻烦大家帮忙看看。

abin

CMake Error: Cannot open file for write: /opt/soft/gromacs-2020.6/build/CMakeCache.txt.tmp
CMake Error: : System Error: Permission denied
CMake Error: Unable to open cache file for save. /opt/soft/gromacs-2020.6/build/CMakeCache.txt
CMake Error: : System Error: Permission denied


看看这几行提示。

annaqz

abin 发表于 2021-8-19 15:00
CMake Error: Cannot open file for write: /opt/soft/gromacs-2020.6/build/CMakeCache.txt.tmp[/backcolo ...

好的，感谢。