Your message dated Tue, 12 Mar 2013 16:32:48 +0000 with message-id <[email protected]> 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 message is talking about, this may indicate a serious mail system misconfiguration somewhere. Please contact [email protected] immediately.) -- 702801: http://bugs.debian.org/cgi-bin/bugreport.cgi?bug=702801 Debian Bug Tracking System Contact [email protected] 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
Description: chemical/gamess-input
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--- 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 [email protected], and the maintainer will reopen the bug report if appropriate. Debian distribution maintenance software pp. Michael Banck <[email protected]> (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 [email protected]) -----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 <[email protected]> Changed-By: Michael Banck <[email protected]> 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: 691aa06d5118bf2b105f72c8ea96bc10fbfd86ec 1734 cp2k_2.2.426-7.dsc ddcdba3f4f4c3b3a043975bd9aeb9c3c7f620d9a 12386 cp2k_2.2.426-7.debian.tar.gz 9c201fbbdf09b2fc4cc7d77d81f6a05817d1e5a6 12488200 cp2k_2.2.426-7_amd64.deb 5008651789f8e4406ff66ff5b886bf6c4f7ab0b1 9355574 cp2k-data_2.2.426-7_all.deb Checksums-Sha256: ebcb6dc05a6cae30180dd6d85c47d398dadff95e2d27183411d15f5f709f3b59 1734 cp2k_2.2.426-7.dsc 45d60ee8ff39fe8f0827d47819b2d0b4bb20137d1b998574228c0a65097aba6f 12386 cp2k_2.2.426-7.debian.tar.gz 15efb87d20f776445f8bcc4857fcc6bc07432221ebe9ac481fdc300bb1cf4f25 12488200 cp2k_2.2.426-7_amd64.deb 464175764b7b71de9390ae12e110d707b4e12cc73da2925a81dcace3d39fab8a 9355574 cp2k-data_2.2.426-7_all.deb Files: 4c20069c62c080fa057d16a653d0fc03 1734 science optional cp2k_2.2.426-7.dsc 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 -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.12 (GNU/Linux) iEYEARECAAYFAlE/Vj0ACgkQmHaJYZ7RAb+ZTQCgtt+IS/zmIicJhGqTO4Kji6oH 0tsAoLRm2rhD57ZrSHCbylDXTxtYPCVW =8SXN -----END PGP SIGNATURE-----
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