Gamess-US: automatic compilation         [visitor  ]


Motivation:

The maintainers of Gamess-US have prepared several clever 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 new Gamess version 25 MAR 2010 (R2), released a few days ago (12 May 2010) is a milestone: It has 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. If you use (live) Ubuntu-Linux, install.info can be fixed for a linux32 or linux64 target. This has been combined with our compiling script. Thus, you do not have to run config nor to read the (long) compilation manual. Just use the Procedure offered below which also edits the runscripts for you.
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
Procedure using UBUNTU 10.04, 32- or 64-bit target also earlier versions 7.04-9.10


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 Wubi-install which is permanent.

Manual export of the compiled Gamess


Copy the following data e.g. to an USB stick:
rungms, runall, libgfortran.so.3, libg2c.so.0, gamess.00.x, ericfmt.dat, ddikick.x, csh, *.DOC, /tests, /mcpdata, /tools (check for additional libs with: ldd gamess.00.x).
Create on the target machine the directories /home/$USER/gamess and /home/$USER/scr. Copy the gamess files from the USB stick into ~/gamess.


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 user’s 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

Automatic export of the compiled Gamess


This script does the export: export.sh (or exportntv.sh for a full Gamess). Download it into /home/ubuntu and run it. It automatically gathers all the files necessary to run gamess on another Linux and packs them into gamess_export.tar.gz which you can save on an USB stick.


You may then recreate a running Gamess environment on another Linux machine by using gamrestore.sh (or gamrestorentv.sh) 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.

Comments on recent Linux distributions


14 Dec. 2009: The new versions of this fall openSUSE-11.2, Gentoo-10.1, grml_2009.10 do not offer on my computer systems the four minimum requirements after startup: a) internet enabled, b) keyboard layout adjusted, c) monitor resolution Ok, and d) a simple mechanism for loading missing software for compilation and running of Gamess. Ubuntu-8.10 to 10.04 have these and start without a hitch.

The following debian or ubuntu derived Linux versions work, too:
05 Apr. 2010: debian-live-504-amd64 or i386 can be used with ubugam10/buildgamess10 without change.
25 May  2010: Linux Mint 9 amd64 or i386 can be used with ubugam10/buildgamess10 without change.
27 May  2010: Knoppix-6.2.1 can be used with ubugam10/buildgamess10 without change.

We have maintained scripts for 14 Linuxes, but recommend now Ubuntu Linux, which has become the most reliable Linux distribution that is consistently maintained with new releases every 6 months and an excellent, simple update mechanism.
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