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WebMO - Computational chemistry on the WWW
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May 29, 2017
GAMESS Installation Instructions for Linux

  1. Visit the GAMESS homepage and request a copy of the "64 bit (x86_64 compatible) under Linux with 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
  3. Make sure you have csh and gfortran installed
    $ sudo yum install csh gcc-gfortran (for CentOS)
    $ sudo apt-get install csh gfortran (for Debian, Ubuntu)
  4. Uncompress the archive
    $ su
    # cd /usr/local
    # tar xzf /{download_dir}/gamess-current.tar.gz
    # chown -R root:root 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
          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
          Opt out of using LIBCCHEM
  6. Compile ddi
    # cd ddi
    # ./compddi
    # mv ddikick.x ..
    # cd ..
  7. Compile gamess
    # ./compall
  8. Link gamess
    # ./lked gamess 00
  9. Update the following script: rungms
    # vi rungms
    Edit the following lines to read as follows
          set SCR=/tmp
          set USERSCR=/tmp
          set GMSPATH=/usr/local/gamess
  10. Check all compilation and linking log files
    # grep "cannot stat" compall.log
    # tail -n 20 ddi/compddi.log
    # more lked.log
    # exit
  11. Run test job from the command line
    $ cd ~
    $ mkdir gamess
    $ cp -p /usr/local/gamess/tests/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: Mmm DD 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, Debian 8, and Ubuntu 14. To use the 2014 release of gamess on gfortran compilers newer than version 4.9 (as is the case for Ubuntu 16) it is necessary to modify case statements in gamess/config and gamess/comp to include your gfortran version.

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