我尝试使用cmake编译琥珀色工具。我使用的是ubuntu Ubuntu 16.04.7 LTS，默认的gcc版本为gcc-5和g5，琥珀色工具至少需要gcc-6。我已经安装了gcc-8和g8，并使用CMAKE_C_COMPILER和CMAKE_CXX_COMPILER指定了它。使用的cmake命令如下所示：
cmake $AMBER_PREFIX/amber22_src \
-DCMAKE_INSTALL_PREFIX=$AMBER_PREFIX/amber22 \
-DCOMPILER=GNU \
-DMPI=FALSE -DCUDA=TRUE -DINSTALL_TESTS=TRUE \
-DDOWNLOAD_MINICONDA=TRUE \
-DCMAKE_C_COMPILER=/usr/bin/gcc-8 -DCMAKE_CXX_COMPILER=/usr/bin/g++-8 \即使指定了gcc g++，我也会得到以下错误：
-- Starting configuration of Amber version 22.0.0...
-- CMake Version: 3.14.0
-- For how to use this build system, please read this wiki:
-- http://ambermd.org/pmwiki/pmwiki.php/Main/CMake
-- For a list of important CMake variables, check here:
-- http://ambermd.org/pmwiki/pmwiki.php/Main/CMake-Common-Options
-- **************************************************************************
-- Setting C compiler to gcc
-- Setting CXX compiler to g++
-- Setting Fortran compiler to gfortran
-- Amber source not found, only building AmberTools
-- The C compiler identification is GNU 5.4.0
-- The CXX compiler identification is GNU 5.4.0
-- The Fortran compiler identification is GNU 5.4.0
-- Check for working C compiler: /usr/bin/gcc
-- Check for working C compiler: /usr/bin/gcc -- 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/g++
-- Check for working CXX compiler: /usr/bin/g++ -- works
-- Detecting CXX compiler ABI info
-- Detecting CXX compiler ABI info - done
-- Detecting CXX compile features
-- Detecting CXX compile features - done
-- Check for working Fortran compiler: /usr/bin/gfortran
-- Check for working Fortran compiler: /usr/bin/gfortran -- works
-- Detecting Fortran compiler ABI info
-- Detecting Fortran compiler ABI info - done
-- Checking whether /usr/bin/gfortran supports Fortran 90
-- Checking whether /usr/bin/gfortran supports Fortran 90 -- yes
--
************************************************************
Error: Amber requires at least g++-6.0
See https://ambermd.org/Installation.php for more info
************************************************************
--
CMake Error at cmake/VerifyCompilerConfig.cmake:30 (message):
Call Stack (most recent call first):
cmake/AmberBuildSystem2ndInit.cmake:30 (include)
CMakeLists.txt:111 (include)
-- Configuring incomplete, errors occurred!
See also "/media/gpu-1/GPU_1_2TB/Ambertools22/amber22_src/build/CMakeFiles/CMakeOutput.log".
You have changed variables that require your cache to be deleted.
Configure will be re-run and you may have to reset some variables.
The following variables have changed:
CMAKE_C_COMPILER= /usr/bin/gcc-8
CMAKE_CXX_COMPILER= /usr/bin/g++-8
-- Generating done
CMake Warning:
Manually-specified variables were not used by the project:
DOWNLOAD_MINICONDA
MPI
-- Build files have been written to: /media/gpu-1/GPU_1_2TB/Ambertools22/amber22_src/build
If the cmake build report looks OK, you should now do the following:
make install
source /media/gpu-1/GPU_1_2TB/Ambertools22/amber22/amber.sh谢谢
2条答案
按热度按时间yeotifhr1#
我不认为这是CMake的问题，而是Amber通过CMake执行编译器控制的方式，这很可能是通过获取环境变量$PATH中出现的第一个编译器来执行的。
如果您想编译它，我可以建议两种廉价的方法：
update-alternatives包，更改“系统默认值”gcc和g++export PATH=absolute/path/to/a/folder:$PATH，并在此路径中放置两个符号链接gcc和g++，它们分别指向gcc-8和g++-8bwntbbo32#
因此，您仍然使用在设置新的
C和CXX编译器之前生成的现有缓存文件。基于
cmake $AMBER_PREFIX/amber22_src，你可以从你的build文件夹中运行这个命令。一般来说，我推荐使用语法cmake -S[source] -B[build]。你当前的工作目录应该被完全删除。一旦你完成了这个操作，重新运行你的cmake命令，它应该被正确设置。如果它不起作用，您可以通过添加
确保将其放在Cmakelists文件的开头，即任何
project()行之前。编辑：你听说过Docker吗？它是一个很好的工具，可以为使用遗留工具创建特殊的包含环境。