Bug#901477: mawk-1.3.3-17+b3 segfaults

2018-06-13 Thread Christoph Junghans
Package: mawk
Version: 1.3.3-17+b3

Run 
https://github.com/flang-compiler/flang/blob/master/runtime/libpgmath/tools/mth_z2yy.awk
in mawk:
$ mawk -v TARGET=X8664 -f mth_z2yy.awk
Segmentation fault

While gawk works:
$ gawk -v TARGET=X8664 -f mth_z2yy.awk


The most recent version of mawk from:
https://github.com/ThomasDickey/mawk-snapshots/commit/f448f2385c499fabaa9a342bb1f3e207db67daf8
works.

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Bug#851787: exodusii: integrate exodusii into trilinos?

2017-01-18 Thread Christoph Junghans
The last exodusii release (v6.09) is from Oct. 2014 and SEACAS' exodus
has a couple of bug fixes and extra features (e.g. exodiff executable)
of top of that.

Plus, tarballs have been taken down from sourceforge.



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Bug#824511: Perl-5.22.2 does not inherit shell enviorment

2016-05-16 Thread Christoph Junghans
Package: perl
Version: 5.22.2-1

The behavior when calling an exported shell function from whitin perl
has changed in version 5.22.2

$ bash
$ fct() { echo "Hello from within function";}
$ export -f fct
$ perl -e '$x=`bash -c "fct"`; print $x'
bash: fct: command not found

In contrast in version 5.20.2-3
$ bash
$ fct() { echo "Hello from within function";}
$ export -f fct
$ perl -e '$x=`bash -c "fct"`; print $x'
Hello from within function

On Fedora 23 (perl-5.22.1) and Gentoo (perl-5.22.2) everything works
as expected.

This was found using votca-csg-1.3, upstream bug:
https://github.com/votca/csg/issues/179



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Bug#802357: [Debichem-devel] Bug#802357: votca-csg: FTBFS: fatal error: copyrite.h: No such file or directory

2015-10-19 Thread Christoph Junghans
As I said on Bug#797744 to support gromacs 5.1 one needs the following patch:
<http://pkgs.fedoraproject.org/cgit/votca-csg.git/tree/votca-csg-1.2.4-gmx51.patch>

This patch got incorporated into Version 1.3_rc1, which is available on github:
<https://github.com/votca/tools/releases/tag/v1.3_rc1>
<https://github.com/votca/csg/releases/tag/v1.3_rc1>
<https://github.com/votca/csg-tutorials/releases/tag/v1.3_rc1>
and includes many more bug fixes.

Christoph

2015-10-19 12:18 GMT-06:00 Chris West (Faux) <solo-debianb...@goeswhere.com>:
> Source: votca-csg
> Version: 1.2.4-1
> Severity: serious
> Justification: fails to build from source
> Tags: sid
> User: reproducible-bui...@lists.alioth.debian.org
> Usertags: ftbfs
> X-Debbugs-CC: reproducible-bui...@lists.alioth.debian.org
>
> Dear Maintainer,
>
> The package fails to build:
>
> [  8%] Building CXX object 
> src/libcsg/CMakeFiles/gmx_print_version.dir/modules/io/gmx_print_version.cc.o
> cd /votca-csg-1.2.4/obj-x86_64-linux-gnu/src/libcsg && /usr/bin/c++   
> -DGMX_SOFTWARE_INVSQRT -g -O2 -fPIE -fstack-protector-strong -Wformat 
> -Werror=format-security -D_FORTIFY_SOURCE=2  -I/votca-csg-1.2.4/include 
> -I/votca-csg-1.2.4/obj-x86_64-linux-gnu/src/libcsg-o 
> CMakeFiles/gmx_print_version.dir/modules/io/gmx_print_version.cc.o -c 
> /votca-csg-1.2.4/src/libcsg/modules/io/gmx_print_version.cc
> /votca-csg-1.2.4/src/libcsg/modules/io/gmx_print_version.cc:28:30: fatal 
> error: copyrite.h: No such file or directory
> compilation terminated.
> src/libcsg/CMakeFiles/gmx_print_version.dir/build.make:65: recipe for target 
> 'src/libcsg/CMakeFiles/gmx_print_version.dir/modules/io/gmx_print_version.cc.o'
>  failed
> make[3]: *** 
> [src/libcsg/CMakeFiles/gmx_print_version.dir/modules/io/gmx_print_version.cc.o]
>  Error 1
> make[3]: Leaving directory '/votca-csg-1.2.4/obj-x86_64-linux-gnu'
> CMakeFiles/Makefile2:472: recipe for target 
> 'src/libcsg/CMakeFiles/gmx_print_version.dir/all' failed
> make[2]: *** [src/libcsg/CMakeFiles/gmx_print_version.dir/all] Error 2
>
> Full build log:
> https://reproducible.debian.net/rb-pkg/unstable/amd64/votca-csg.html
>
> -- System Information:
> Debian Release: stretch/sid
> APT prefers unstable
> APT policy: (500, 'unstable')
> Architecture: amd64 (x86_64)
>
> _______
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> debichem-de...@lists.alioth.debian.org
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Bug#797293: [Debichem-devel] Bug#797293: votca-csg: FTBFS: undefined reference to `votca::tools::RangeParser::Parse

2015-09-09 Thread Christoph Junghans
2015-09-02 1:46 GMT-06:00 Simon McVittie <s...@debian.org>:
> Control: reassign 797293 votca-tools
> Control: found 797293 1.2.4-1
> Control: tag 797293 + sid stretch confirmed
> Control: affects 797293 votca-csg
> Control: retitle 797293 votca-tools: rename needed for libstdc++ ABI 
> transition
> Control: user debian-...@lists.debian.org
> Control: usertags 797293 + libstdc++-cxx11
>
> On Sat, 29 Aug 2015 at 08:48:21 -0600, Christoph Junghans wrote:
>> 2015-08-29 3:45 GMT-06:00 Dominic Hargreaves <d...@earth.li>:
>> > CMakeFiles/csg_dump.dir/csg_dump.cc.o:(.data.rel.ro._ZTV10CsgDumpApp[_ZTV10CsgDu
>> > mpApp]+0x28): undefined reference to 
>> > `votca::tools::Application::VersionString[a
>> > bi:cxx11]()'
>>
>> This is simple. votca-tools, the prime dependency of votca-csg, was
>> compiled with a compiler with a different cxx11 abi, you will need to
>> re-compile votca-tools with same compiler.
>
> This implies that votca-tools needs an ABI transition.
>
> Background[1]: libstdc++6 introduces a new ABI to conform to the
> C++11 standard, but keeps the old ABI to not break existing binaries.
> Packages which are built with g++-5 from experimental (not the one
> from testing/unstable) are using the new ABI.  Libraries built from
> this source package export some of the new __cxx11 or B5cxx11 symbols,
> dropping other symbols.  If these symbols are part of the API of
> the library, then this rebuild with g++-5 will trigger a transition
> for the library.
>
> In the case of votca-tools, Dominic's bug report indicates that a transition
> is definitely required. The transition consists of renaming the affected
> library packages, adding a v5 suffix (libgdcm2.4v5, etc.). The SONAME
> should not be changed.
I currently don't have a debian development system handy, but is there
anything I can do from the upstream side?

>
> These follow-up transitions for libstdc++ are not going through exactly
> the normal transition procedure, because many entangled transitions are
> going on at the same time, and the usual ordered transition procedure
> does not scale that far. When all the C++ libraries on which this library
> depends have started their transitions in unstable if required, this
> library should do the same, closing this bug; the release team will deal
> with binNMUs as needed.
>
> In the case of votca-tools:
>
> * boost has already started its transition
> * the other library build-deps appear to have C ABIs
>
> so I think this is ready to go.
>
> The package is likely to be NMU'd if there is no maintainer response. The
> release team have declared a 2 day NMU delay[2] for packages involved
> in the libstdc++ transition, in order to get unstable back to a usable
> state in a finite time.
>
> Regards,
> S
>
> [1] https://wiki.debian.org/GCC5#libstdc.2B-.2B-_ABI_transition
> [2] https://lists.debian.org/debian-devel-announce/2015/08/msg0.html



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Bug#797744: [Debichem-devel] Bug#797744: Bug#797744: gromacs: shared library in a package that is not renamed with its SONAME

2015-09-04 Thread Christoph Junghans
Hi Nicholas,

if you bump gromacs to 5.1, please add the following patch
<http://pkgs.fedoraproject.org/cgit/votca-csg.git/tree/votca-csg-1.2.4-gmx51.patch>
to votca-csg-1.2.4

votca-csg-1.3 is on the way, but with the switch from google code to
github things got delayed a little bit.

Thanks,

Christoph


2015-09-04 10:12 GMT-06:00 Nicholas Breen <nbr...@debian.org>:
> On Wed, Sep 02, 2015 at 09:15:58AM +0100, Simon McVittie wrote:
>> Source: gromacs
>> Version: 5.0.6-1
>> Severity: serious
>> Justification: Policy 8.1
>>
>> The gromacs binary package contains a public shared library
>> (libgromacs.so.0), and votca-csg depends on it.
>>
>> Policy §8.1 says:
>>
>> > The run-time shared library must be placed in a package whose name
>> > changes whenever the SONAME of the shared library changes.
>
> Yeah, that's a leftover from before votca entered the archive, and gromacs 
> fell
> under the "Shared libraries that are internal to a particular package" 
> wording,
> making it exempt from section 8.
>
> I'll see if I can split it for 5.1, but it'll be at least three weeks until I
> can get to working on that.  On the plus side, maybe the C++ transitions will
> have settled down a little by then.
>
>
> --
> Nicholas Breen
> nbr...@debian.org
>
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Bug#797293: [Debichem-devel] Bug#797293: votca-csg: FTBFS: undefined reference to `votca::tools::RangeParser::Parse

2015-08-29 Thread Christoph Junghans
2015-08-29 3:45 GMT-06:00 Dominic Hargreaves d...@earth.li:
 Source: votca-csg
 Version: 1.2.4-1
 Severity: serious
 Justification: FTBFS

 This package FTBFS in a clean sid chroot:

 CMakeFiles/csg_dump.dir/csg_dump.cc.o:(.data.rel.ro._ZTV10CsgDumpApp[_ZTV10CsgDu
 mpApp]+0x28): undefined reference to 
 `votca::tools::Application::VersionString[a
 bi:cxx11]()'
 ../libcsg/libvotca_csg.so.2: undefined reference to 
 `votca::tools::ParseXML::Par
 seIgnore(std::__cxx11::basic_stringchar, std::char_traitschar, 
 std::allocator
 char  const, std::mapstd::__cxx11::basic_stringchar, 
 std::char_traitschar
, std::allocatorchar , std::__cxx11::basic_stringchar, 
std::char_traitscha
 r, std::allocatorchar , std::lessstd::__cxx11::basic_stringchar, 
 std::char
 _traitschar, std::allocatorchar  , 
 std::allocatorstd::pairstd::__cxx11::basic_stringchar, 
 std::char_traitschar, std::allocatorchar  const, 
 std::__cxx11::basic_stringchar, std::char_traitschar, std::allocatorchar 
)'
 ../libcsg/libvotca_csg.so.2: undefined reference to 
 `votca::tools::Property::get(std::__cxx11::basic_stringchar, 
 std::char_traitschar, std::allocatorchar  const)'
 ../libcsg/libvotca_csg.so.2: undefined reference to 
 `votca::tools::ParseXML::Open(std::__cxx11::basic_stringchar, 
 std::char_traitschar, std::allocatorchar  const)'
 ../libcsg/libvotca_csg.so.2: undefined reference to 
 `votca::tools::ToolsVersionStr[abi:cxx11]()'
 ../libcsg/libvotca_csg.so.2: undefined reference to 
 `votca::tools::load_property_from_xml(votca::tools::Property, 
 std::__cxx11::basic_stringchar, std::char_traitschar, std::allocatorchar 
 )'
 ../libcsg/libvotca_csg.so.2: undefined reference to 
 `votca::tools::Application::CheckRequired(std::__cxx11::basic_stringchar, 
 std::char_traitschar, std::allocatorchar  const, 
 std::__cxx11::basic_stringchar, std::char_traitschar, std::allocatorchar 
  const)'
 ../libcsg/libvotca_csg.so.2: undefined reference to 
 `votca::tools::Table::Load(std::__cxx11::basic_stringchar, 
 std::char_traitschar, std::allocatorchar )'
 ../libcsg/libvotca_csg.so.2: undefined reference to 
 `votca::tools::Property::Select(std::__cxx11::basic_stringchar, 
 std::char_traitschar, std::allocatorchar  const)'
 ../libcsg/libvotca_csg.so.2: undefined reference to 
 `votca::tools::RangeParser::Parse(std::__cxx11::basic_stringchar, 
 std::char_traitschar, std::allocatorchar )'
 collect2: error: ld returned 1 exit status
 make[3]: *** [src/tools/csg_dump] Error 1
 src/tools/CMakeFiles/csg_dump.dir/build.make:92: recipe for target 
 'src/tools/csg_dump' failed
 make[3]: Leaving directory '/«PKGBUILDDIR»/obj-x86_64-linux-gnu'
 make[2]: *** [src/tools/CMakeFiles/csg_dump.dir/all] Error 2
 CMakeFiles/Makefile2:654: recipe for target 
 'src/tools/CMakeFiles/csg_dump.dir/all' failed
 make[2]: Leaving directory '/«PKGBUILDDIR»/obj-x86_64-linux-gnu'
 make[1]: *** [all] Error 2
This is simple. votca-tools, the prime dependency of votca-csg, was
compiled with a compiler with a different cxx11 abi, you will need to
re-compile votca-tools with same compiler.

Christoph



 Cheers,
 Dominic.

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Bug#759974: [Debichem-devel] Bug#759974: Bug#759974: votca-csg: FTBFS: Could NOT find GROMACS (missing: GROMACS_LIBRARY GROMACS_INCLUDE_DIR)

2014-08-31 Thread Christoph Junghans
2014-08-30 16:10 GMT-06:00 Nicholas Breen nbr...@debian.org:
 On Sat, Aug 30, 2014 at 02:57:22PM -0700, Lucas Nussbaum wrote:
 Source: votca-csg
 Version: 1.2.3-1
 [snip]
  -- checking for module 'libgmx'
  --   package 'libgmx' not found
  -- Could NOT find GROMACS (missing:  GROMACS_LIBRARY GROMACS_INCLUDE_DIR)
  CMake Error at src/libcsg/CMakeLists.txt:25 (message):
gromacs not found, make sure you have installed at least the 
  gromacs-4.0.7
and it's dev package.  If the gromacs module was not found above, make 
  sure
you have sourced GMXRC or set PKG_CONFIG_PATH yourself.  If you have a
double precision version of gromacs enable to build against it with
-DGMX_DOUBLE=ON.  If you have gromacs-5.0 installed enable to build 
  against
it with -DWITH_GMX_DEVEL=ON.  Gromacs support can be disable it with
-DWITH_GMX=OFF.

 This one looks like it's indirectly my fault - I just uploaded gromacs 5.0 to
 unstable a few days ago, and didn't realize it changed a build parameter in
 votca-csg.  libgmx and libmd are replaced by the merged libgromacs.
Votca 1.2.3 doesn't support gromacs-5, but I am about to make a new
release (1.2.4), which supports it.


 Christoph, do you want to upload a new package?  I can also make the suggested
 CMake change and upload it myself if you'd prefer.
Can you give me a 1 min intro, which commands I have to execute to do an NMU?
I have access to the debichem svn and know what to upload for 1.2.4,
but what's next after that?

Christoph


 - Nicholas

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Bug#621874: [Debichem-devel] VOTCA available on my PPA

2013-12-23 Thread Christoph Junghans
2013/12/22 Michael Banck mba...@debian.org:
 Hi,

 On Sun, Oct 27, 2013 at 02:55:04PM -0600, Christoph Junghans wrote:
 I finalize found the time to make the first steps to package VOTCA for 
 Debian.
 The source/binary builds are available on
 https://launchpad.net/~ottxor/+archive/votca.

 Please have a look and help me to improve it, so that I can hand it
 over to debichem soon.

 I took a look at votca-tools now (as this is a Build-Depends for
 votca-csg and has to be uploaded first).  I see the following issues:

 1. The -dev package is named libvotca-tools2-dev, i.e. includes the
 soversion.  This is discouraged (but unfortunately the library
 maintainer's guide advocated it at least last time I looked), unless a
 project is very widely used and switching all programs using it
 immediately is not feasable (like for GTK1-GTK2, oder Qt4-Qt5). I
 understand that Ubuntu ships it, but I would rather rename it to
 libvotca-tools-dev and either let Ubuntu deal with it, or add
 compatibility Replaces/Conflicts/Provides for it.
Renaming is fine as it has only been released as PPA.
So should we just rename the dev package or both?


 2. votca-tools ships a convenience copy of boost.  Either it needs to be
 stripped off the tarball (i.e. the tarball needs to be repackaged), or
 the boost license and copyright needs to be added to debian/copyright.
VOTCA ships a pristine tarball already:
https://votca.googlecode.com/files/votca-tools-1.2.3_pristine.tar.gz
and on my PPA, I have used that one to create the debian package.


 Finally, I suggest adding an debian/upstream file with some metadata and
 the prime publications, I can do that.
Once we have converged, I will add the debian folder to our admin repository.

Christoph


 Michael



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Bug#621874: [Debichem-devel] VOTCA available on my PPA

2013-12-23 Thread Christoph Junghans
2013/12/23 Michael Banck mba...@debian.org:
 Hi,

 On Mon, Dec 23, 2013 at 08:38:27AM -0700, Christoph Junghans wrote:
 2013/12/22 Michael Banck mba...@debian.org:
  Hi,
 
  On Sun, Oct 27, 2013 at 02:55:04PM -0600, Christoph Junghans wrote:
  I finalize found the time to make the first steps to package VOTCA for 
  Debian.
  The source/binary builds are available on
  https://launchpad.net/~ottxor/+archive/votca.
 
  Please have a look and help me to improve it, so that I can hand it
  over to debichem soon.
 
  I took a look at votca-tools now (as this is a Build-Depends for
  votca-csg and has to be uploaded first).  I see the following issues:
 
  1. The -dev package is named libvotca-tools2-dev, i.e. includes the
  soversion.  This is discouraged (but unfortunately the library
  maintainer's guide advocated it at least last time I looked), unless a
  project is very widely used and switching all programs using it
  immediately is not feasable (like for GTK1-GTK2, oder Qt4-Qt5). I
  understand that Ubuntu ships it, but I would rather rename it to
  libvotca-tools-dev and either let Ubuntu deal with it, or add
  compatibility Replaces/Conflicts/Provides for it.

 Renaming is fine as it has only been released as PPA.
 So should we just rename the dev package or both?

 Only the -dev package, the runtime library is required to carry the
 soversion in the package name.
Done.


 Another thing to consider if the package has not shipped in Ubuntu
 proper so far would be to maybe start over with the Debian changelog,
 but I leave that up to you.
Whatever you debian guys like, I am happy to drop the current changelog.


  2. votca-tools ships a convenience copy of boost.  Either it needs to be
  stripped off the tarball (i.e. the tarball needs to be repackaged), or
  the boost license and copyright needs to be added to debian/copyright.

 VOTCA ships a pristine tarball already:
 https://votca.googlecode.com/files/votca-tools-1.2.3_pristine.tar.gz
 and on my PPA, I have used that one to create the debian package.
 Ah, ok.  I think I saw that in passing a while back but by the time I
 looked at the package I had forgotten about it.
Where would I note that in the debian files? The next release (1.3)
will not bundle boost anymore.

  Finally, I suggest adding an debian/upstream file with some metadata and
  the prime publications, I can do that.

 Once we have converged, I will add the debian folder to our admin
 repository.
 That is usually discouraged (if you mean the code repository on Google
 code), as it makes it more difficult to add Debian changes on top of a
 release, if they are required by a new Debian policy, e.g.  Also, it
 makes it difficult to synchronize the Debian packaging with the regular
 release.

 The only exception are native packages, which are developped especially
 for Debian, but even in that case, a lot of packages ship an upstream
 source and the Debian diff.
Sorry, I misread, wrong direction of thought!
I added an upstream file with some fields in votca-{tools,csg}.

Cheers,

Christoph


 So in practise, if an upstream tarball already contains a
 debian/-directory, it is usually removed and replaced by the
 debian.tar.gz from the source package.


 Michael



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Bug#732400: [Debichem-devel] Bug#732400: gromacs: Illegal instruction in all programs on Intel Core 2 CPU

2013-12-17 Thread Christoph Junghans
 Graphics System

 -- no debconf information

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Bug#732400: [Debichem-devel] Bug#732400: gromacs: Illegal instruction in all programs on Intel Core 2 CPU

2013-12-17 Thread Christoph Junghans
2013/12/17 Andras Szilagyi szi...@gmail.com:
 Unfortunately, mdrun crashes before it could create an md.log file.
 All programs, including mdrun, crash while reporting the command line
 arguments (all programs start with this).
 I noticed the crash always occurs before reporting the first command
 line argument (option) with a value that is not an integer or boolean.
 That is, when the type of the next command line argument to be printed
 is real, vector, or time.

 If this version is not supposed to run on pre-Sandy Bridge processors,
 maybe this should be indicated in the description.
Gromacs can run on pre-Sandy Bridge processors, but you have to
configure it with
-DGMX_CPU_ACCELERATION=SSE2. Anyhow, this issue seems to be fixed in
bug #725013 already.


 Andras

 On Tue, Dec 17, 2013 at 10:02 PM, Christoph Junghans jungh...@votca.org 
 wrote:
 2013/12/17 Andras Szilagyi szi...@gmail.com:
 Package: gromacs
 Version: 4.6.5-1
 Severity: important

 All gromacs programs crash right at the start, reporting an illegal hardware
 instruction while printing the program options.
 My guess is that the deb package is compiled with some hardware
 acceleration, which is not available on your machine.

 To check, could you run:
 $ grep CPU acceleration md.log
 on some md.log file?

 If it says something like:
 CPU acceleration:   AVX_256
 we know why.

 E.g. g_angle -h results in the following output:

 ::
  :-)  G  R  O  M  A  C  S  (-:

Groningen Machine for Chemical Simulation

 :-)  VERSION 4.6.5  (-:

 (lots of text omitted)

 Option Filename  Type Description
 
   -f   traj.xtc  InputTrajectory: xtc trr trj gro g96 pdb cpt
   -n  angle.ndx  InputIndex file
  -odangdist.xvg  Output   xvgr/xmgr file
  -ovangaver.xvg  Output, Opt. xvgr/xmgr file
  -ofdihfrac.xvg  Output, Opt. xvgr/xmgr file
  -ot   dihtrans.xvg  Output, Opt. xvgr/xmgr file
  -ohtrhisto.xvg  Output, Opt. xvgr/xmgr file
  -ocdihcorr.xvg  Output, Opt. xvgr/xmgr file
  -or   traj.trr  Output, Opt. Trajectory in portable xdr format

 Option   Type   Value   Description
 --
 -[no]h   bool   yes Print help info and quit
 -[no]version bool   no  Print version info and quit
 -niceint19  Set the nicelevel
 zsh: illegal hardware instruction  g_angle -h
 :::

 Debugging with gdb indicates that the error occurs in pa_val() in
 libgmx.so.8:

 :::
 Program received signal SIGILL, Illegal instruction.
 0x76801d8e in pa_val () from /usr/lib/libgmx.so.8
 (gdb) bt
 #0  0x76801d8e in pa_val () from /usr/lib/libgmx.so.8
 #1  0x76802020 in pargs_print_line () from /usr/lib/libgmx.so.8
 #2  0x7680251a in print_pargs () from /usr/lib/libgmx.so.8
 #3  0x767cc143 in ?? () from /usr/lib/libgmx.so.8
 #4  0x767ce71f in write_man () from /usr/lib/libgmx.so.8
 #5  0x767720b8 in parse_common_args () from /usr/lib/libgmx.so.8
 #6  0x779ccd43 in gmx_g_angle () from /usr/lib/libgmxana.so.8
 #7  0x77ffe7e9 in main ()
 :::

 This occurs on an Intel Core 2 Quad Q6600 CPU. /proc/cpuinfo gives this for
 each core:

 :::
 processor   : 0
 vendor_id   : GenuineIntel
 cpu family  : 6
 model   : 15
 model name  : Intel(R) Core(TM)2 Quad CPUQ6600  @ 2.40GHz
 stepping: 11
 cpu MHz : 1600.000
 cache size  : 4096 KB
 physical id : 0
 siblings: 4
 core id : 0
 cpu cores   : 4
 apicid  : 0
 initial apicid  : 0
 fpu : yes
 fpu_exception   : yes
 cpuid level : 10
 wp  : yes
 flags   : fpu vme de pse tsc msr pae mce cx8 apic sep mtrr pge mca
 cmov pat pse36 clflush dts acpi mmx fxsr sse sse2 ss ht tm pbe syscall nx lm
 constant_tsc arch_perfmon pebs bts rep_good aperfmperf pni dtes64 monitor
 ds_cpl vmx est tm2 ssse3 cx16 xtpr pdcm lahf_lm tpr_shadow vnmi flexpriority
 bogomips: 4799.50
 clflush size: 64
 cache_alignment : 64
 address sizes   : 36 bits physical, 48 bits virtual
 power management:
 ::


 -- System Information:
 Debian Release: 6.0.8
   APT prefers oldstable
   APT policy: (990, 'oldstable'), (500, 'unstable'), (500, 'testing'), 
 (500, 'stable')
 Architecture: amd64 (x86_64)

 Kernel: Linux 2.6.32-5-amd64 (SMP w/4 CPU cores)
 Locale: LANG=en_US.UTF-8, LC_CTYPE=en_US.UTF-8 (charmap=UTF-8)
 Shell: /bin/sh linked to /bin/bash

 Versions of packages gromacs depends on:
 ii  atlas3-base [liblapack.s 3.6.0-20.6  Automatically Tuned Linear 
 Algebra
 ii  gromacs-data 4.6.5-1 GROMACS molecular dynamics 
 sim, da
 ii  lapack3 [liblapack.so.3] 3.0.2531a-6 library of linear algebra 
 routines
 ii  libatlas3-base [liblapac 3.8.4-9.1   Automatically Tuned Linear

Bug#732400: [Debichem-devel] Bug#732400: gromacs: Illegal instruction in all programs on Intel Core 2 CPU

2013-12-17 Thread Christoph Junghans
2013/12/17 Andras Szilagyi szi...@gmail.com:
 I may not have been clear enough here. My bug report was intended for
 the debian binary package, not Gromacs itself. The binary package
 cannot be configured, it's already compiled, there is nothing you
 can configure about it. Also, I'm not asking for support, I'm filing a
 bug report. I can compile Gromacs from source, that is not the issue.
Clear and I meant to configure Gromacs inside debian/rules with
-DGMX_CPU_ACCELERATION=SSE2 so that the binary package only uses sse2
instructions.


 No, this bug is not fixed in #725013. I reported the bug for the
 latest debian binary package, 4.6.5-1.
And the fix for #725013 ended in 4.6.5-1.


 I guess the package maintainer should decide which processors the
 binary package is intended to support. If only certain CPUs are
 supported then this should be indicated in the package name or title.
 Or if the purpose is to provide a generic version that will run on
 most processors then it should not depend on AVX.
The maintainer already did that or at least the debian changelog claims so:
  * rules: Override autodetection of CPU extensions on amd64 and i386;
force to SSE2 only, and provide new DEB_BUILD_OPTIONS=cpuopt flag to
re-enable autodetection for local builds.  (Closes: #725013)

Also debian/rules contains:
ifneq (,$(findstring cpuopt,$(DEB_BUILD_OPTIONS)))
ifneq (,$(findstring $(DEB_HOST_ARCH),i386 amd64))
COMMON_CONFIG_PARAMS += -DGMX_CPU_ACCELERATION=SSE2
endif
endif



 Andras

 On Tue, Dec 17, 2013 at 11:27 PM, Christoph Junghans jungh...@votca.org 
 wrote:
 2013/12/17 Andras Szilagyi szi...@gmail.com:
 Unfortunately, mdrun crashes before it could create an md.log file.
 All programs, including mdrun, crash while reporting the command line
 arguments (all programs start with this).
 I noticed the crash always occurs before reporting the first command
 line argument (option) with a value that is not an integer or boolean.
 That is, when the type of the next command line argument to be printed
 is real, vector, or time.

 If this version is not supposed to run on pre-Sandy Bridge processors,
 maybe this should be indicated in the description.
 Gromacs can run on pre-Sandy Bridge processors, but you have to
 configure it with
 -DGMX_CPU_ACCELERATION=SSE2. Anyhow, this issue seems to be fixed in
 bug #725013 already.


 Andras

 On Tue, Dec 17, 2013 at 10:02 PM, Christoph Junghans jungh...@votca.org 
 wrote:
 2013/12/17 Andras Szilagyi szi...@gmail.com:
 Package: gromacs
 Version: 4.6.5-1
 Severity: important

 All gromacs programs crash right at the start, reporting an illegal 
 hardware
 instruction while printing the program options.
 My guess is that the deb package is compiled with some hardware
 acceleration, which is not available on your machine.

 To check, could you run:
 $ grep CPU acceleration md.log
 on some md.log file?

 If it says something like:
 CPU acceleration:   AVX_256
 we know why.

 E.g. g_angle -h results in the following output:

 ::
  :-)  G  R  O  M  A  C  S  (-:

Groningen Machine for Chemical Simulation

 :-)  VERSION 4.6.5  (-:

 (lots of text omitted)

 Option Filename  Type Description
 
   -f   traj.xtc  InputTrajectory: xtc trr trj gro g96 pdb cpt
   -n  angle.ndx  InputIndex file
  -odangdist.xvg  Output   xvgr/xmgr file
  -ovangaver.xvg  Output, Opt. xvgr/xmgr file
  -ofdihfrac.xvg  Output, Opt. xvgr/xmgr file
  -ot   dihtrans.xvg  Output, Opt. xvgr/xmgr file
  -ohtrhisto.xvg  Output, Opt. xvgr/xmgr file
  -ocdihcorr.xvg  Output, Opt. xvgr/xmgr file
  -or   traj.trr  Output, Opt. Trajectory in portable xdr format

 Option   Type   Value   Description
 --
 -[no]h   bool   yes Print help info and quit
 -[no]version bool   no  Print version info and quit
 -niceint19  Set the nicelevel
 zsh: illegal hardware instruction  g_angle -h
 :::

 Debugging with gdb indicates that the error occurs in pa_val() in
 libgmx.so.8:

 :::
 Program received signal SIGILL, Illegal instruction.
 0x76801d8e in pa_val () from /usr/lib/libgmx.so.8
 (gdb) bt
 #0  0x76801d8e in pa_val () from /usr/lib/libgmx.so.8
 #1  0x76802020 in pargs_print_line () from /usr/lib/libgmx.so.8
 #2  0x7680251a in print_pargs () from /usr/lib/libgmx.so.8
 #3  0x767cc143 in ?? () from /usr/lib/libgmx.so.8
 #4  0x767ce71f in write_man () from /usr/lib/libgmx.so.8
 #5  0x767720b8 in parse_common_args () from /usr/lib/libgmx.so.8
 #6  0x779ccd43 in gmx_g_angle () from /usr/lib/libgmxana.so.8
 #7  0x77ffe7e9 in main ()
 :::

 This occurs on an Intel Core 2 Quad Q6600 CPU. /proc/cpuinfo gives this 
 for
 each core:

 :::
 processor

Bug#621874: [Debichem-devel] VOTCA available on my PPA

2013-11-01 Thread Christoph Junghans
2013/10/31 Nicholas Breen nbr...@debian.org:
 On Sun, Oct 27, 2013 at 02:55:04PM -0600, Christoph Junghans wrote:
 I finalize found the time to make the first steps to package VOTCA for 
 Debian.
 The source/binary builds are available on
 https://launchpad.net/~ottxor/+archive/votca.

 Please have a look and help me to improve it, so that I can hand it
 over to debichem soon.

 Hi Christoph,

 Thanks for working on those.  They look fairly sensible to me; the one change
 I'd strongly recommend is updating them to debhelper v9 compatibility, which
 should automatically handle both the multiarch paths and appending CPPFLAGS to
 CXXFLAGS.  It might also be worth specifying what exactly the dh_python2 calls
 should operate on, since those throw a lot of errors during their run from
 trying (and failing) to operate on non-python files -- not a fatal error, it
 just makes that part of the build log hard to read.
Don, done  done. VOTCA uses the LIB variable to set the lib location,
which is obliviously not what dh excepts, so I left this in rules.

 There's still a second typo in 11_csg_boltzmann_typo.patch: telp - help
Done.


 Have you considered including the tutorials as additional documentation?  I
 tried setting those up at first with the multiple-tarballs feature of the 3.0
 source format [1], which does work although you'll need to write your own
 installation procedure in debian/rules for them.
Done.


 Policy 3.9.5 was just released [2], so you can bump the Standards-Version 
 lines
 in debian/control.  I don't see any changes that would affect your packaging.
Done.


 --
 Nicholas Breen
 nbr...@debian.org


 [1] 
 https://wiki.debian.org/Projects/DebSrc3.0#How_to_use_multiple_upstream_tarball_in_3.0_.28quilt.29_format.3F
 [2] https://lists.debian.org/debian-devel-announce/2013/10/msg6.html



-- 
Christoph Junghans
Web: http://www.compphys.de


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Bug#621874: VOTCA available on my PPA

2013-10-27 Thread Christoph Junghans
I finalize found the time to make the first steps to package VOTCA for Debian.
The source/binary builds are available on
https://launchpad.net/~ottxor/+archive/votca.

Please have a look and help me to improve it, so that I can hand it
over to debichem soon.

-- 
Christoph Junghans
Web: http://www.compphys.de


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Bug#621874: Votca was 1.2 released

2011-06-20 Thread Christoph Junghans
Announcement:
http://groups.google.com/group/votca/browse_frm/thread/c814a046ebd31191

It now uses cmake as build system.



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Bug#590934: [xml/sgml-pkgs] Bug#590934: libxml2: Segmentation fault, when compiling with -static

2010-08-02 Thread Christoph Junghans
How do you check if a weak symbol was resolved?

2010/8/2 Mike Hommey m...@glandium.org:
 On Fri, Jul 30, 2010 at 11:53:17AM +0200, Christoph Junghans 
 jungh...@votca.org wrote:
 Package: libxml2
 Version: 2.6.32.dfsg-5+lenny1

 I know static compiling is bad, but from time to time you need it.

 Here is the simplest case I can imagine:
 $ cat main.c
 #include libxml/parser.h

 int main(int argc, char **argv) {
             xmlInitParser();
 }
 $ gcc -static main.c `xml2-config --libs --cflags` -pthread -lz -lm
 $ ./a.out
 Segmentation fault

 This is a problem with weak symbols in threads.c

 A patch can be found here:
 https://bugzilla.gnome.org/show_bug.cgi?id=609926
 but upstream refused to merge it.

 Upstream is partially responsible for the problem. I'd say there are actually
 2 different problems. The first one is that despite using weak symbols, the
 initialization steps don't check if the symbols are resolved before using
 them. That should IMHO be fixed in libxml2, instead of removing weak symbols.
 The fix should be straightforward.

 The other issue is that gcc and ld are doing weird stuff with those weak
 pthread symbols, even when using -lpthread. I'll probably file a bug against
 either or both.

 Please also note that you should be using the --libs --static options when
 linking statically libxml2, which gives the right flags, but due to the above,
 that doesn't buy much.

 Cheers,

 Mike




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Bug#590934: libxml2: Segmentation fault, when compiling with -static

2010-07-30 Thread Christoph Junghans
Package: libxml2
Version: 2.6.32.dfsg-5+lenny1

I know static compiling is bad, but from time to time you need it.

Here is the simplest case I can imagine:
$ cat main.c
#include libxml/parser.h

int main(int argc, char **argv) {
xmlInitParser();
}
$ gcc -static main.c `xml2-config --libs --cflags` -pthread -lz -lm
$ ./a.out
Segmentation fault

This is a problem with weak symbols in threads.c

A patch can be found here:
https://bugzilla.gnome.org/show_bug.cgi?id=609926
but upstream refused to merge it.



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