Gamess-US: automatic compilation with a 'master script' [visitor ]

We have straightforward procedures for making a new version of Gamess-US. All ingredients are present and there is no possibility for error if you follow the procedures thoroughly. After an automatic final checkout, the exec and its auxiliary files can be installed permanently on your workstation.

Consider: Before venturing into this gratifying endeavor you should, perhaps, consider to install the precompiled version of the current Gamess-US, called linux-current.tar.gz, downloadable from Gamess-US. This runs without any installation effort from your side, and on most any Linux, thanks to the Gamess team.

The next procedures are ready. More are in preparation (see e.g. CYGWIN below):

Procedure 1 using KNOPPIX-DVD, 32-bit target csh, gfortran, and atlas libs onboard

Procedure 1a using KNOPPIX-6.0.1 CD, 32-bit target csh, gfortran, and atlas libs automatically installed

Procedure 2 using FEDORA 8 or 9, 64-bit target first installing csh, gfortran, and Atlas or ACML 64-bit libs

Procedure 3 using UBUNTU 9.10, 32- or 64-bit target also earlier versions 7.04-9.04, all automatic

Procedure 4 using gOS-3.1, 32-bit target also earlier versions, all automatic

Procedure 5 using Cygwin, 32-bit target all automatic, see below

The following Linux systems can be used similarly live or on a permanent installation. They need to be updated for additional compilers, libraries and (some) the C-shell before they can be used for this purpose, see below:

	Linux Mint 4.0	*linuxmint.com* see mintmake.log
	grml 1.1	*grml.org* see grmlmake.log
	Scientific Linux live-CD/DVD	*linux.web.psi.ch/livecd* *)
	Damn Small Linux 3.4, 4.2	*damnsmalllinux.org*
	PClinuxOS 2007	*pclinux.com*
	Gentoo 2008.0 liveCD	*gentoo.org* with gentoomake
	openSUSE 11.0	*openSUSE.org*

These are special cases:

SUA on Windows		*Subsystem for UNIX-based Applications* on permanent installation
CYGWIN on *Windows*		*Cygwin system*, automatic compilation on a permanent installation

Essential: The update with gcc-gfortran and with the csh or tcsh (make a symlink to csh) shell, used in all operations of Gamess. Everyone of the Linux systems mentioned above offers a way to accomplish this. IMHO the necessary update chore has been best solved with the Debian based Linuxes. It was possible to make it almost completely automatic with Ubuntu (ubuntugam), gOS (gosgam), and Knoppix-6.01 (knopxgam).

Before closing the live Linux down, make sure to copy the files gamess.00.x, ddikick.x, rungms, runall, ericfmt.dat, and the directories mcpdata, tests, and tools to an external device, e.g. an USB memorystick. Otherwise you lose your work! Of course, you probably also want the DOC files, especially INPUT.DOC, for reference. At the next live Linux session just copy these files and directories back into a directory /home/$USER/gamess, which you have to create. On Knoppix and Scientific Linux there are options to save the home directory and system variables to a permanent file on a harddisk or memory stick, wherefrom they can be restored.

If you want to use this gamess setup on other Linux systems look at this
Example of a complete setup of Gamess, compiled in the above manner on Knoppix and then ported to Ubuntu-7.04. I select this popular distribution because it is lacking all necessary ingredients to compile and run Gamess without updates from Ubuntu (see Procedure 3, above, which does this): Copy the following data e.g. from the Knoppix live-DVD to an USB stick and from there to /home/ubuntu/gamess which you create on your Ubuntu machine (in fact Knoppix could be running on the machine you are using a 'hard' installation of Ubuntu on):
rungms, runall, libgfortran.so.1, libg2c.so.0, libblas.so.3 (some of these libraries could have a modified number, check!), gamessloc.sh, gamess.00.x, ericfmt.dat, ddikick.x, csh, *.DOC, /tests, /mcpdata, /tools. Create a directory /home/ubuntu/scr. Make csh, rungms, runall, gamessloc.sh, gamess.00.x, and ddikick.x executable by chmod +x 'list of these' and copy csh to /bin with sudo cp csh /bin. Start a gamess job with gamessloc.sh in the following manner:
./gamessloc.sh exam01 > exam01.log
That way you will be successfully running Gamess on other Linuxes. Try runall, using runtests.csh: On Ubuntu-6.10, to 8.04, SuSE10.1 to 11, Fedora Core 6, Fedora 7,8,9, Mandriva-2007.0, Slax6rc6 (you need to 'adduser' since Slax starts as root!), and even on Damn Small Linux V.3.2 to 4.2 or Puppylinux V.2.17.1 (on an USB stick, exam36 does not run) all 43 tests are running correctly.

To help you with the export you can copy export.sh (or exportntv.sh for a full Gamess) into /home/knoppix 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.

*) for Scientific Linux live-CD/DVD older than version 5.0 only: Before you can use the compiled Gamess you have to create, as root, a file /etc/hosts and put a line "192.168.1.35 slinux.localdomain slinux" (without ") into it. Otherwise ddikick.x does not find a hostname with the call to Gethostbyname(...) and aborts. If you want to use a parallel setup, the IP number in front of the hostname should be valid.

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