Gamess-US: automatic compilation on a Cygwin system

Procedure 5 using Cygwin

We start on a Windows box and install Cygwin. Current stable version is 1.5.25-15, 1.7-beta works, too.

Cygwin

cygwin.com or x.cygwin.com (with X-system)

Install from the web by clicking on the installer icon, select preferably "All", which gets you gcc-gfortran, Blaslibs (Lapack), and tcsh/csh.

Now, get gamess-current.tar.gz or gamess-current.tar.Z (you need a password) from Gamess-US.
Save it in /home/$USER.

Download and save the following script in /home/$USER:

- for Gamess 12 JAN 2009 (R1,R3)	*gamesscygwin, for target linux32*
	*gamesscygwinvtn, for target linux32* with VB2000, Tinker, NEO enabled

Overview: Running gamesscygwin(vtn) automatically unpacks the Gamess distro, edits all required scripts from the Gamess-US distribution to reflect your environment, and, then builds actvte.x, ddikick.x, and gamess.00.x. To test the execs all examXX.inp are run and results checked.

Now, do this:
In /home/$USER type chmod +x gamesscygwin(vtn), then (in bash) export PATH=.:$PATH, and finally gamesscygwin(vtn). No further interaction is necessary!

In about 15 min (2.8GHz E7400) to 25 min (3GHz P4) ddikick.x and gamess.00.x are made and Checktst tells you: All 44 test results are correct. Congratulations! your new Gamess runs as expected.

PS1 I have not changed the compiler optimization flags recommended by the Gamess maintainers. The bonus is that all 44 examXX.inp run flawlessly, also for the VB, Tinker, NEO enabled version. The newest release of Cygwin (1.5.25-15) has become faster, Cygwin-Gamess has gained speed compared to a real Linux on the same machine.

PS2 You can use this gamess.00.x in an older WinGamess installation. Just copy gamess.00.x as gamess.09.exe (e.g.) and ddikick.x as ddikick.exe into the c:\WinGamess directory. You need the following Cygwin libraries as well: cygwin1.dll, cyggfortran-3.dll, cyggcc_s-1.dll all three from the Cygwin /bin directory, and cygblas.dll from /usr/lib/lapack. I intentionally did not link these libraries statically into gamess.00.x because you might prefer another Blaslibrary. Of course, wingam runs smoothly with this new and current Gamess-US. The VB, Tinker, and NEO-tests all run as expected, as well. Meanwhile WinGamess with the current Gamess version has arrived April 6, 2009. So you might prefer downloading it rather than compiling it yourself.

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