mode selective MS_RESTART patch

Toon Verstraelen Toon.Ver... at UGent.be
Fri Nov 5 10:07:01 CET 2010


Hi,

Would someone care to take a look at (and possibly commit) the attached patch?

I always have troubles with the mode selective regression tests when coding in 
Fist. The output seems to be very sensitive to numerical changes.

I tried to understand a bit how the mode selective tests work, and noticed 
that the MS_RESTART file is always written by these tests. It is used by some 
of the other tests. The file name does not include a project name or anything. 
Just to reduce confusion, the attached patch adds a PRINT%MS_RESTART section 
to control this output and introduces a proper file name. The related tests 
are also updated in the patch.

cheers,

Toon

-- 
Dr. ir. Toon Verstraelen
Center for Molecular Modeling
Ghent University
Technologiepark 903,
B9052 Zwijnaarde
Belgium
Tel: +32 9 264 65 56
E-mail: Toon.Ver... at UGent.be
http://molmod.UGent.be/
http://molmod.UGent.be/code/
-------------- next part --------------
A non-text attachment was scrubbed...
Name: 0001-Use-print-key-for-MS_RESTART.patch.gz
Type: application/x-gzip
Size: 2547 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20101105/cca46ec4/attachment.bin>


More information about the CP2K-user mailing list