Gamess-US: automatic compilation with a 'master script' on Windows
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Colleagues who do not feel comfortable on a Linux box often regress to using a Cygwin installation. Heaven knows, why this should be simpler ...MicrosoftTM offers an equivalent option with the Subsystem for UNIX-based Applications, in short SUA. Here is a straightforward procedure for making a new version of Gamess-US. All ingredients are present in SUA and there is no possibility for error. After an automatic final checkout, you have a valid Gamess-US installation on your Windows system just two mouseclicks away from your desktop. Of course, PC-Gamess can be called similarly and is often the first choice. However, recent Gamess-US distributions offer many methods PC-Gamess does not carry, and vice-versa. So it is sensible to have both programs.
We start on a Windows Vista or a Windows Server 2003 box in an account with administrative rights. Download and install (automatically) Utilities and SDK for UNIX-based Applications(_X86 or _AMD64).exe.
Next, get gamess-current.tar.gz or gamess-current.tar.Z (you need a password) from Gamess-US and download gamessmakeSUA.csh. Save both in your $USER directory.
Overview: Running gamessmakeSUA automatically unpacks the Gamess distro, edits all required scripts from the Gamess-US distribution to reflect the SUA-environment. Then actvte.x, ddikick.x, gamess.00.x are made using gcc and g77 (V.3.3) compilers (gfortran not available in the download), and finally all test exams run and results checked.
Now here's how you do it:
Open a C-shell with Start/All Programs/Subsystem for UNIX-based Applications/C Shell. Now type (in your $USER directory) gamessmakeSUA.csh<CR>. If the script does not start, make it executable with
In about 12 to 15 min ddikick.x and gamess.00.x are made and Checktst tells you: Only 41 out of 42 examples terminated normally. Congratulations! your new Gamess works. The job Exam39.inp fails because the GNU compiler g77 can only handle <100 Fortran files. However, SysV support for shared memory is available (in contrast to WinGamess/Cygwin). Here's a summary of a live session with gamessmakeSUA.csh on an AMD Athlon 64 X2 Dual Core 6000+ running Windows Vista_64 ultimate.
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