Re: [AMBER-Developers] Second release candidate for AmberTools 1.3

From: Scott Brozell <sbrozell.rci.rutgers.edu>
Date: Mon, 12 Oct 2009 18:36:25 -0400

Hi,

PGI summary:

Thanks for all your efforts on the numvec issue.
But it still doesnt work:
pgCC -c -I../../freelib -I../../freelib -o numvec.o numvec.cpp
"../../freelib/boost/numeric/ublas/detail/config.hpp", line 172: catastrophic error:
          #error directive: Your compiler is unsupported by this verions of
          uBLAS. Boost 1.32.0 includes uBLAS with support for many old
          compilers.

I have set pgi to skip sleap as a workaround. This is bug 116
http://bugzilla.ambermd.org/show_bug.cgi?id=116


One other pgi issue remains which is workedaround by skipping openMP; see
http://bugzilla.ambermd.org/show_bug.cgi?id=117

The other issues are resolved with the latest pgi version
pgcc 9.0-1 64-bit target on x86-64 Linux
(which eliminates all the f95 and c99 issues)
and with Volodymyr's patch for netcdf.

http://bugzilla.ambermd.org/show_bug.cgi?id=115
is also related to pgi.

thanks,
Scott

On Mon, Sep 28, 2009 at 10:40:42AM +0800, Wei Zhang wrote:
>
> Sorry I missed the discussion. I am travelling in China and do not
> always have internet access.
>
> I think Volodymyr's solution is great that using boost::ublasa::vector,
> I will
> apply his patch and try to fix the test failures.
>
> On Mon, Sep 28, 2009 at 3:53 AM, Volodymyr Babin <vbabin.ncsu.edu> wrote:
>
> > > This breaks my build on MacOSX, gcc 4.4.0. So it seems safest to not
> > commit at this point.
> > >
> > > Log file is attached, for "cd amber11/src/gleap; make clean; make
> > install".
> > > Looks like a problem with a macro expansion, but I did not explore
> > further.
> >
> > This is a known issue http://gcc.gnu.org/ml/gcc-bugs/2008-09/msg01684.html
> > and it seems to be fixed in the recent versions of boost
> > (e.g., http://cci.lbl.gov/~rwgk/tmp/gcc44_boost/). I tried to apply
> > their patch to the relevant files by hands -- please try another
> > gleap-valarray.diff (taken against CVS) with gcc 4.4 (I don't have
> > one readily available -- would try myself otherwise).
> >
> > > You should probably send suggested changes to Wei Zhang
> > > (zgjzweig.gmail.com).
> > > I don't think he follows the amber developers mail; but don't be
> > surprised
> > > if you don't get any answer. Wei seems to go "off-line" for months at a
> > time.
> >
> > Ok, CC-ing this to Wei too.
> >

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Received on Mon Oct 12 2009 - 16:00:03 PDT
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