Compilation and Installation

Procedure

1. Use PuTTY to log in to the server as the root user.
2. Go to the installation directory of the main program.

   cd /path/to/AMBER

3. Decompress the installation packages.

   tar -jxvf Amber20.tar.bz2
   tar -jxvf AmberTools21.tar.bz2

4. Go to the directory generated after the decompression.

   cd amber20_src/build

5. Modify the configuration file.

   vim run_cmake

   Modify lines 42 and 43, specifically, set -DMPI=TRUE -DCUDA=TRUE -DDOWNLOAD_MINICONDA=FALSE.

   

6. Perform the compilation and installation.

   ./run_cmake
   make -j40 install

7. Check whether an executable file is generated.

   ll /path/to/install/AMBER/bin/pmemd

8. Set the environment variable.

   source /path/to/install/AMBER/amber.sh