Your message dated Tue, 12 Mar 2013 16:32:48 +0000
with message-id <e1ufs88-0007pc...@franck.debian.org>
and subject line Bug#702801: fixed in cp2k 2.2.426-7
has caused the Debian Bug report #702801,
regarding cp2k: dependence of DFTB-results on the input-sequence of heavy atoms
to be marked as done.
This means that you claim that the problem has been dealt with.
If this is not the case it is now your responsibility to reopen the
Bug report if necessary, and/or fix the problem forthwith.
(NB: If you are a system administrator and have no idea what this
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--
702801: http://bugs.debian.org/cgi-bin/bugreport.cgi?bug=702801
Debian Bug Tracking System
Contact ow...@bugs.debian.org with problems
--- Begin Message ---
Package: cp2k
Version: 2.2.426-6
Severity: serious
A bug was found in cp2k's DFTB module where the results are dependent on
the input-ordering of heavy atoms. The following two input files
(attached) from the current upstream regression testsuite differ only in
the order the Carbon and Oxygen atoms are defined:
--- co2_1.inp 2013-03-11 17:03:49.456297517 +0100
+++ co2_2.inp 2013-03-11 17:03:49.459607156 +0100
@@ -30,8 +30,8 @@
PERIODIC NONE
&END CELL
&COORD
- O 0.0 0.0 +1.2
C 0.0 0.0 0.0
+ O 0.0 0.0 +1.2
O 0.0 0.0 -1.2
&END COORD
&END SUBSYS
Yet, the calculated total energy are markedly different:
nighthawk~/cp2k-2.2.426/tests/DFTB/regtest-nonscc$ cp2k.popt co2_1.inp | grep
ENERGY.*Total
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -8.555862465666859
nighthawk~/cp2k-2.2.426/tests/DFTB/regtest-nonscc$ cp2k.popt co2_2.inp | grep
ENERGY.*Total
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -8.659241457828779
Michael
co2_1.inp
Description: chemical/gamess-input
co2_2.inp
Description: chemical/gamess-input
--- End Message ---
--- Begin Message ---
Source: cp2k
Source-Version: 2.2.426-7
We believe that the bug you reported is fixed in the latest version of
cp2k, which is due to be installed in the Debian FTP archive.
A summary of the changes between this version and the previous one is
attached.
Thank you for reporting the bug, which will now be closed. If you
have further comments please address them to 702...@bugs.debian.org,
and the maintainer will reopen the bug report if appropriate.
Debian distribution maintenance software
pp.
Michael Banck <mba...@debian.org> (supplier of updated cp2k package)
(This message was generated automatically at their request; if you
believe that there is a problem with it please contact the archive
administrators by mailing ftpmas...@debian.org)
-----BEGIN PGP SIGNED MESSAGE-----
Hash: SHA1
Format: 1.8
Date: Mon, 11 Mar 2013 18:34:14 +0100
Source: cp2k
Binary: cp2k cp2k-data
Architecture: source amd64 all
Version: 2.2.426-7
Distribution: unstable
Urgency: low
Maintainer: Michael Banck <mba...@debian.org>
Changed-By: Michael Banck <mba...@debian.org>
Description:
cp2k - Ab Initio Molecular Dynamics
cp2k-data - Ab Initio Molecular Dynamics (data files)
Closes: 702801
Changes:
cp2k (2.2.426-7) unstable; urgency=low
.
* debian/patches/dftb_atom_input_dependence.patch: Fix dependence on heavy
atom sequence in DFTB calculations, taken from upstream revision 12753
(Closes: #702801).
Checksums-Sha1:
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5008651789f8e4406ff66ff5b886bf6c4f7ab0b1 9355574 cp2k-data_2.2.426-7_all.deb
Checksums-Sha256:
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cp2k-data_2.2.426-7_all.deb
Files:
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6b34c1d8f85476b01ec5878314e297a9 12386 science optional
cp2k_2.2.426-7.debian.tar.gz
45225301cf3fb735da6d321aed61ed5d 12488200 science optional
cp2k_2.2.426-7_amd64.deb
ffe550c6d0e8ad6ad35d19661641b1c4 9355574 science optional
cp2k-data_2.2.426-7_all.deb
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--- End Message ---
