[Wien] Wien2k jobs on non-Unix filesystems

[Peter Blaha]

Changing :log (or :parallel) would be easy and would not harm anybody.

Changing case.inM would certainly lead to several "crashes", since users
would use old cases with new software,.....

Anyway, before I consider this I a have a suggestion/question: Isn't it
possible to define a conversion of certain characters when mounting a
windows filesystem ? (I vaguely remember this was also necessary for
some CD-burning we did long time ago.)

Regards

> Recently it has become more common for us to store and/or transport Wien2k
> jobs on non-Unix filesystems (**If you want to know why, see below).  These
> are either networked drives using CIFS/SMB (Windows shares) or FAT32 or NTFS
> partitions.  Wien2k, unfortunately, uses a few legitimate Unix filenames which
> cause problems for CIFS.  While it is possible to zip or tar.gz the job before
> transport/storage, this is inconvenient, especially for large jobs.
> 
> The problems encountered are:  (1) The :log has a colon in it, making it
> illegal in CIFS.  (2) The case.inm and case.inM use the same letters with
> upper and lower case, making them the same file in CIFS (mixed case is
> allowed, but not distinguished).  This affects some other mixer/mini files.
> 
> Is there any chance of having a great renaming in the Wien2k scripts, such
> that :log is named case.log (and :parallel, etc.), and the mini files
> duplicate the M (i.e. case.inMM for the mini input)?  If this is done, I'd
> suggest renaming everything case.* (even .machines and .time1_1, etc.), but
> this would only be for convenience, not functionality.  Making these small
> changes would allow even running Wien2k jobs or analysis scripts on CIFS
> filesystems, if necessary.
> 
> 
> 
> 
> 
> ** Why would one store Unix files on a non-Unix filesystem?  We may be getting
> a 7 TB RAID array that will be NFS mounted to the server (no problems) but
> CIFS (i.e. Windows share) mounted to our desktop systems to allow user
> authentication (problems, see below).  Another case is using large USB hard
> drives, formatted for Windows.  It may be inconvenient to partition for Linux,
> guessing what sizes will be needed and wasting some space.
> 
> -- 
> Jeff Spirko   spirko at lehigh.edu   spirko at gmail.com   WD3V   |=>
> 
> The study of non-linear physics is like the study of non-elephant biology.
> 
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> 


                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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