GROMACS安装问题

在下完全不会安装GROMACS

一下是官网的安装指南，我将代码复制到命令行完全无法运行，有没有朋友能给出详细的指导

Quick and dirty installation
Get the latest version of your C and C++ compilers.

Check that you have CMake version 3.18.4 or later.

Get and unpack the latest version of the GROMACS tarball.

Make a separate build directory and change to it.

Run cmake with the path to the source as an argument

Run make, make check, and make install

Source GMXRC to get access to GROMACS

Or, as a sequence of commands to execute:

**
tar xfz gromacs-2023.tar.gz
cd gromacs-2023
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
**

This will download and build first the prerequisite FFT library followed by GROMACS. If you already have FFTW installed, you can remove that argument to cmake. Overall, this build of GROMACS will be correct and reasonably fast on the machine upon which cmake ran. On another machine, it may not run, or may not run fast. If you want to get the maximum value for your hardware with GROMACS, you will have to read further. Sadly, the interactions of hardware, libraries, and compilers are only going to continue to get more complex.

Quick and dirty cluster installation
On a cluster where users are expected to be running across multiple nodes using MPI, make one installation similar to the above, and another using -DGMX_MPI=on. The latter will install binaries and libraries named using a default suffix of _mpi ie gmx_mpi. Hence it is safe and common practice to install this into the same location where the non-MPI build is installed.

该回答引用GPT:
安装GROMACS需要准备以下几步：

  1. 获取最新版本的C和C++编译器；
  2. 确认CMake版本至少为3.18.4；
  3. 下载并解压GROMACS的tarball；
  4. 创建一个独立的构建目录并进入；
  5. 运行cmake，并将源文件路径作为参数；
  6. 运行make、make check和make install；
  7. 执行source /usr/local/gromacs/bin/GMXRC，以获取GROMACS的访问权限；
  8. 在集群上，使用-DGMX_MPI=on进行另一次安装，以安装以_mpi结尾的二进制文件和库，并将其安装到与非MPI构建相同的位置。
tar xfz gromacs-2023.tar.gz
cd gromacs-2023
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

如还有疑问，可留言帮助解决。