Gamess-US: automatic compilation [2010-30-01] [visitor
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Our scripts automatically build a new version of Gamess-US on a live Linux system. After compilation gamess.00.x runs the test suite of the gamess package and checks the results. The exec and its auxiliary files can then be installed permanently on your workstation.While we have maintained scripts for 14 Linuxes, we now recommend 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 1). Here is the
| Procedure using UBUNTU 9.10, 32- or 64-bit target also earlier versions 7.04-9.04 |
After having run this procedure Gamess is functional and has computed all the test examples on the live Ubuntu system. Gamess is now ready for your own work. If you have limited knowledge on how to compose a correct input file for Gamess you might consider to install and run gameix or a program for several QC packages e.g. Facio or WebMO.
Most important: Make sure to save your work before closing Ubuntu down! You can do this manually as follows or use the automated procedure further down.
Copy the following data e.g. to an USB stick:
From your gamess directory:
rungms, runall, gamess.00.x, ericfmt.dat, ddikick.x, *.DOC, /tests, /mcpdata, /tools.
Copy from the appropriate directories:
/bin/csh, /usr/lib/libgfortran.so.3, /usr/lib/atlas/libblas.so.3gf, /home/ubuntu/libg2c.so.0, /home/ubuntu/gmolden4.7.linux. This list is only valid, if you have built gamess with the procedure for Ubuntu (using the script ubuntugam). If you have linked to another Math library, check in the gamess directory with ldd gamess.00.x where the BLAS libraries are and their correct names! Put these on the USB stick.
On your target Linux machine:
Create directories /home/$USER/gamess and /home/$USER/scr. Copy the files saved on the USB stick into the just created gamess directory. Change to that directory and make several programs executable by typing on the terminal
chmod +x csh rungms runall gamess.00.x ddikick.x
Copy csh to /bin with sudo cp csh /bin, then sudo mv libg2c.so.0 /usr/lib, and mv gmolden4.7.linux ../. Start a gamess job with gamessloc.sh in the following manner (chmod +x gamessloc.sh, if necessary):
./gamessloc.sh inputfile > outputfile
That way you will be successfully running Gamess on a fixed Ubuntu installation or on other Linuxes (gamessloc.sh just adds the gamess directory to the LD_LIBRARY_PATH before calling rungms). If you want to avoid using gamessloc.sh you have to copy (as root) the libraries (see above) into their respective directories /usr/lib and /usr/lib/atlas. Another way would be to 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
Automated procedure:
The chores above have been automated with two scripts: export.sh collects in /home/ubuntu/gamess automatically files necessary to run gamess as installed on the Ubuntu machine you have been using to compile it. It packs them into gamess_export.tar.gz which you can save on an USB stick. You may then recreate an identical running Gamess environment on another Linux machine by using gamrestore.sh with gamess_export.tar.gz in your home directory on that Linux. Check with ldd gamess.00.x whether you have all necessary libraries! If you have used another Math library than (Ubuntu certified) ATLAS you are on your own to recreate these on the target machine.
1) 14 Dec. 2009: The new versions of this fall Knoppix-6.2, openSUSE-11.2, Gentoo-10.1, grml_2009.10 on 4 different computers have not offered 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-9.10 has these (activate NVIDIA proprietary driver, if necessary) and starts without a hitch. Stick to it if you want to avoid hassles while adjusting configuration files manually to your hardware with inadequate help!
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