Compiling and Installing GAMESS

Procedure

1. Use PuTTY to log in to the server as the root user.
2. Run the following command to check whether the required software is installed:

   rpm -qa |grep gcc

   gcc-4.8.5-36.el7.aarch64
   gcc-gfortran-4.8.5-36.el7.aarch64
   libgcc-4.8.5-36.el7.aarch64
   gcc-c++-4.8.5-36.el7.aarch64

3. Run the following command to create a main program installation directory:

   mkdir -p /path/to/GAMESS

4. Run the following command to copy the installation package to the main program installation directory:

   cp gamess-current.tar.gz /path/to/GAMESS

5. Run the following command to go to the main program installation directory:

   cd /path/to/GAMESS

6. Run the following commands to decompress the installation package and grant the root permission on the package:

   tar -zxvf gamess-current.tar.gz
   chown -R root:root gamess

7. Run the following command to install the GAMESS main program:
   1. Go to the GAMESS installation directory.

      cd  /path/to/GAMESS/GAMESS
      ./config

   2. Press Enter and enter linux64.
   3. Press Enter three times and enter 00.
   4. Press Enter and enter gfortran.
   5. Press Enter and enter the gfortran version number obtained in 2.
   6. Press Enter twice and enter none.
   7. Press Enter three times and enter sockets.
   8. Press Enter and enter no.
   9. Press Enter and enter no.
   10. Press Enter and enter no.
   11. Press Enter.

       The configuration file install.info is generated in /path/to/GAMESS.

8. Run the following commands to compile the GAMESS main program:
   1. Compile DDI.

      cd ddi
      ./compddi
      mv ddikick.x ../
      cd ..

   2. Compile GAMESS. After the command is executed for approximately 10 minutes, many configuration files are generated in the object directory.

      ./compall

   3. Set the GAMESS link to generate gamess.00.x.

      ./lked gamess 00

   4. Change the run environment.
      1. Create a tmp directory for storing temporary files.

         mkdir tmp

      2. Open the configuration file.

         vi rungms

      3. Press i to enter the insert mode and add the following content:

         set SCR=/path/to/GAMESS/tmp
         set USERSCR==/path/to/GAMESS/tmp
         set GMSPATH==/path/to/GAMESS

      4. Press Esc, type :wq!, and press Enter to save the file and exit.