Gamess-US: automatic compilation         [visitor  ]


The maintainers of Gamess-US have prepared several scripts for compiling the Gamess sources on a large variety of computer platforms. The scripts have to be edited for the special case of your workstations' idiosyncrasies. After having done this for years with every new Gamess release I have become fed up with this repetitive handy work. It was not difficult to automatize the compiling/linking process given a fixed set of ingredients as offered with several (live) Linux distributions. Perhaps, this is of use for you, too.

The Gamess versions starting from 25 MAR 2010 (R2), now 30 SEP 2018 (R3), have a config routine which asks a couple of questions regarding your system and then composes an file which tells the compilation process which options to use. The runscripts (rungms, runall, checktst) still need several manual edits, depending on your installation. These changes and the config process have been combined in our compiling script.
Our script automatically builds a new version of Gamess-US on a [live] Linux system. After compilation of gamess.00.x the test suite of the gamess package is run and results checked.
Here are the details:
For the following to make sense, we assume that you have obtained a password
and downloaded gamess-current.tar.gz or gamess-current.tar.Z from Gamess-US and saved the file in /home/$USER
1) Procedure using Ubuntu >= 17.04, 64-bit, gfortran 5.4 to 7.3
2) Procedure using Ubuntu on Windows 10 Subsystem for Linux, 64-bit target with gfortran 5.4


If you have set up Gamess on a live Linux, make sure to save your work by exporting Gamess before closing Ubuntu down! This is not necessary, if you have made a permanent install on a linux system or on WSFL.
The following description for exporting is for an older Gamess version. If you want to preserve everything you have created with the current version, the best way is to copy the ~/gamess directory to a stick. It needs approximately 250MB.

Make csh, rungms, runall, gamess.00.x, and ddikick.x executable by chmod +x csh, rungms, ... and copy csh to /bin with sudo cp csh /bin. Open .bashrc in the userís home directory in a text editor and add the following line:
export LD_LIBRARY_PATH=/home/$USER/gamess
Save .bashrc and execute the following command: source .bashrc

You may then recreate a running Gamess environment on another Linux machine by using (or with gamess_export.tar.gz in your home directory on that Linux. This creates the necessary directories and copies your saved gamess into ~/gamess. Modify your .bashrc as indicated above.
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