Gamess-US: automatic compilation         [visitor  ]


Motivation:

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 2019 (R2), have a config routine which asks a couple of questions regarding your system and then composes an install.info 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 7.4
2) Procedure using Windows 10 Subsystem for Linux (WSL), 64-bit target with gfortran 5.4 on Ubuntu-16.04 or gfortran 7.4 on Ubuntu-18.04


Notice

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 WSL.
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. Copy this stick to another /home/$USER directory. Do not forget to install tcsh, gfortran and the atlas-libraries, as indicated in the first few lines of the ubugam19 script. Gamess needs these execs or/and libraries.
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