安装步骤是按照https://manual.gromacs.org下的install-guide
tar xfz gromacs-2022.2.tar.gz
cd gromacs-2022.2
mkdir build
cd build
cmake .. -DGMX_BUILD_OWN_FFTW=ON -DREGRESSIONTEST_DOWNLOAD=ON
make
make check
sudo make install
source /usr/local/gromacs/bin/GMXRC
过程：
最初可能是因为有多个gcc，一直在cmake后报错，
删除后用sudo apt-get build-essential并指定 —DCMAKE_C_COMPILER 和 —DCMAKE_CXX_COMPILER后
(另按官网添加 —DGMX_GPU=CUDA）
cmake运行没有报错，
但是make过程报错
[ 25%] Built target modularsimulator
[ 25%] Building CXX object
src/gromacs/selection/CMakeFiles/scanner.dir/parser.cpp.o
[ 25%] Building CXX object
src/gromacs/selection/CMakeFiles/scanner.dir/scanner.cpp.o
[ 25%] Built target scanner
[ 27%] Generating baseversion-gen.cpp
[ 27%] Building NVCC (Device) object
src/gromacs/CMakeFiles/libgromacs.dir/domdec/libgromacs_generated_gpuhaloexchange_impl.cu.o
/usr/include/c++/11/bits/std_function.h:435:145: error: parameter
packs not expanded with ‘...’:
435 | function(_Functor&& __f)
|
^
/usr/include/c++/11/bits/std_function.h:435:145: note: ‘_ArgTypes’
/usr/include/c++/11/bits/std_function.h:530:146: error: parameter
packs not expanded with ‘...’:
530 | operator=(_Functor&& __f)
|