GAMESS Installation Instructions for Linux

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January 24, 2020

GAMESS Installation Instructions for Linux

Visit the GAMESS homepage and request a copy of the "64 bit (x86_64 compatible) under Linux with gnu compilers" source code

Download the source code file, gamess-current.tar.gz, using the username "source" and the password in the email message that you received

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)

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

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

Compile ddi
# cd ddi
# ./compddi >& compddi.log
# mv ddikick.x ..
# cd ..

Compile gamess (takes ~20 minutes)
# ./compall >& compall.log

Link gamess
# ./lked gamess 00 >& lked.log

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

Check all compilation and linking log files
# grep "cannot stat" compall.log
# tail -n 20 ddi/compddi.log
# more lked.log
# exit

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

If errors occur while testing, delete all scratch and result files to permit further tests
$ rm -f /tmp/exam01*
$ rm -f ~/gamess/exam01.log

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

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.