Gamess-US: automatic compilation on Raspberry Pi [visitor ]
Motivation:See main part for compiling Gamess-US
Raspberry Pi [RPi], Model B rev 2, the 40 $ computer, is now available since almost two years. Many educational applications have been described. In November 2013, even Wolfram Mathematica 9 has been donated to RPi as a free programming environment and is included in the newest Raspbian download, see below! Here we show that RPi can also be used for "low cost" applications and demonstrations of Quantum Chemistry. There is no "highly expensive" excuse anymore for not doing simple quantum chemical computations and discuss their results. As the samples demonstrate, meaningfull chemistry can be shown in seconds to minutes, i.e. during a talk or lab session.- Since we apply the Debian derived Raspbian(2014-06-20) as operating system, the sripts in these pages need only minimal change for compiling and running Gamess on RPi. Hence, all software can be had for free and "costs" are limited to acquiring a Raspberry Pi (with 8GB SD card) and connecting a monitor or old TV (HDMI), a used keyboard and mouse (both USB), and a RJ45 internet cable or WiFi USB stick.
The Gamess distribution has several "DOC" files, explaining details, especially how to compose an inputfile for the specific task you have in mind. Simple visualization tools for the results - structure, density contours, electrostatic maps - are within Gamess. More elaborate visualizers for RPi, e.g. with Mathematica™, will be described shortly.
Our script automatically builds a new version of Gamess-US on this Linux system. After compilation of several hundred fortran source files with gfortran-4.6, these are linked to gamess.00.x, the test suite of the gamess package run and results checked.
Here are the details:
Overview of procedure:Running the script raspigam13 automatically downloads all necessary programs and libraries. Then it starts a build script buildrpgamess13. This unpacks the Gamess tarball, edits all required scripts from the Gamess-US distribution to reflect RPi's environment, and finally builds gamess.00.x. This takes about 9 hours! You can run it over night because no intervention is required and Raspberry Pi consumes about 4 Watts under full load! When successfully finished, the test suite starts, running 47 short Gamess jobs which engage a large number of the computational tools embedded in Gamess. This takes another 46 min. Finally, all results are compared to a table of correct numerical values. This ends the fully automated procedure.
In about 9.6 hours, gamess.00.x and some other execs are made and Checktst tells you: All 47 test results are correct. Congratulations! your Raspberry Pi now groks Gamess which is permanently installed on RPi's SD card. Here is the summary of a building session.