GAMESS Installation Instructions for Linux

  1. Visit the GAMESS homepage and request a copy of the "64 bit x86_64 under Linux using gnu compilers" source code
  2. Download the source code file, gamess-current.tar.gz, using the username "source" and the password in the email message that you received. Transfer this file to your WebMO server. Alternatively, from your WebMO server, run the following command
    $ curl -k -O --user source:<password> https://www.msg.chem.iastate.edu/GAMESS/download/source/gamess-current.tar.gz
  3. Make sure you have csh, gfortran, patch, and cmake installed
    $ sudo yum install csh gcc-gfortran patch cmake (for CentOS and Amazon Linux)
    or
    $ sudo apt-get install csh gfortran patch cmake (for Debian, Ubuntu)
  4. Uncompress the archive; change ownership to root and remove setgid bit
    $ su
    # cd /usr/local
    # tar xzf /{download_dir}/gamess-current.tar.gz
    # chown -R root:root gamess
    # chmod -R g-s gamess
  5. Configure the installation
    # cd gamess
    # ./config
    • Follow the on screen prompts
    • Set the machine type to linux64
    • Leave the gamess installation directory as the default
    • Leave the gamess build location as the default
    • Leave the gamess version number as 00
    • Leave HPC system target as none
    • Enter "gfortran" for your choice of FORTRAN
    • Follow the onscreen instructions to obtain the gfortran version
    • If you don't have math libraries installed, enter "none"
    • Use "sockets" rather than MPI
    • Answer "no" to LibXC interface, MDI interface, CCT3 & CCSD3A methods, LIBCCHEM options, VeraChem option, etc.
  6. Download and compile math libraries
    # tools/lapack/download-lapack.csh
    # make -j lapack >& lapack.log
  7. Compile ddi
    # cd ddi
    # ./compddi >& compddi.log
    # mv ddikick.x ..
    # cd ..
  8. Compile gamess (takes ~20 minutes)
    # ./compall >& compall.log
    If compilation stalls, from another terminal session type "tail /usr/local/gamess/compall.log" and respond accordingly in the compilation session. For example, if one sees "cp: overwrite 'constants.F90'?" or "cp: overwrite 'vbdum.f'?", respond with "y<enter>".
  9. Link gamess
    # ./lked gamess 00 >& lked.log
  10. Update the rungms script
    # vi rungms
    Edit the following lines to read as follows
    set SCR=/tmp
    set USERSCR=/tmp
    set GMSPATH=/usr/local/gamess
  11. Check all compilation and linking log files
    # grep "cannot stat" compall.log
    # tail -n 20 ddi/compddi.log
    # tail -n 20 lked.log
    # exit
    12. Run test job from the command line
    $ cd ~
    $ mkdir gamess
    $ cp -p /usr/local/gamess/tests/standard/exam01.inp ~/gamess
    $ cd ~/gamess
    $ /usr/local/gamess/rungms exam01 > exam01.log
  12. If errors occur while testing, delete all scratch and result files to permit further tests
    $ rm -f /tmp/exam01*
    $ rm -f ~/gamess/exam01.log
  13. Configure WebMO to use GAMESS as a computational engine
    • Login to WebMO as user 'admin'
    • Click 'Interface Manager' to enable the interfaces to any computational chemistry packages that you have installed on your system
    • Click the 'Enable' button for GAMESS
    • Click 'Edit' to configure the Gamess interface
    • Verify that the entries are correct; if necessary, edit entries and click Submit
      • Gamess Version: YYYY
      • Gamess directory: /usr/local/gamess
      • Gamess binary (name, not path): gamess.00.x
      • Ddikick binary (name, not path): ddikick.x
    • Click 'Return to Admin', followed by 'Logout' to exit the WebMO administration page
  14. Login as a WebMO user, and run a test job using GAMESS as the computational engine
  15. Workarounds:
    ddikick requires significant amounts of shared memory. If your output file contains the error message:
    DDI Process 0: error code 911
    ddikick.x: application process 0 quit unexpectedly.
    ddikick.x: Fatal error detected.
    The error is most likely to be in the application, so check for input errors, disk space, memory needs, application bugs, etc.
    ddikick.x will now clean up all processes, and exit...
    you can try increasing your shared memory. First display the amount of shared memory available (in bytes):
    # cat /proc/sys/kernel/shmmax
    Then try increasing it to 4GB:
    # echo 4294967296 > /proc/sys/kernel/shmmax
    # echo "kernel.shmmax=4294967296" >> /etc/sysctl.conf
    or try increasing it to 16GB:
    # echo 17179869184 > /proc/sys/kernel/shmmax
    # echo "kernel.shmmax=17179869184" >> /etc/sysctl.conf

This guide has been tested on CentOS 6 and 7, Rocky 9, Debian 8, and Ubuntu 14.