[CP2K:3264] cp2k with gfortran 4.6.0 compiles but fails later on when testing

[Carlos Campana]

Hi Urban,
Brief reply 'cause I didn't want to leave this post incomplete. The code
kept crashing when calling one of the cp_dbcsr_mult_ routines. Yet, to save
your time and mine I decided to install GNU compilers from the 4.4.0 dist.
That worked, as now my serial and || exes run just fine (they have passed
several of the tests provided). I'm aware this is not a clean-cut solution
but I had to be pragmatic to keep moving forward.
Help very appreciated,
Carlos


On Fri, May 20, 2011 at 3:17 PM, Urban Borštnik <urban.b... at gmail.com>wrote:

> Hi Carlos,
>
> One very quick to find out where your executable gets stuck--since it is
> completely non-parallel--is to run it through gdb.  First, recompile
> with the "-g" option to get debugging symbols in the executable.  Then
> run "gdb /path/to/cp2k/cp2k.sopt -i input.inp" with the appropriate path
> & input filename. When it gets stuck, simply press Ctrl-C and it should
> print a stack trace (or type in "bt" to get it).  Try it several times
> to see if it always hangs at the same point.  Then let us know where it
> gets stuck.
>
> Another option is to turn on tracing by adding "TRACE ON" to the GLOBAL
> section of the input file.
>
> Cheers,
> Urban
>
> On Fri, 2011-05-20 at 14:28 -0400, Carlos Campana wrote:
> > Hello CP2Kers,
> > Been recently driven to use CP2K given its possibilities. Managed to
> > compile a simple serial version using gnu compilers. See below for gcc
> > version.
> >
> > >gfortran -v
> > >Using built-in specs.
> > >COLLECT_GCC=./gfortran
> >
> >COLLECT_LTO_WRAPPER=/home/ccampana/Install/GNU-GCC-dist/GCC-install/libexec/gcc/x86_64-unknown-linux-gnu/4.6.0/lto-wrapper
> > >Target: x86_64-unknown-linux-gnu
> > >Configured with: ../dist/configure
> > --prefix=/home/ccampana/Install/GNU-GCC-dist/GCC-install
> > --with-gmp=/home/ccampana/Install/GNU-GCC-dist/GMP
> > >--with-mpc=/home/ccampana/Install/GNU-GCC-dist/MPC
> > --with-ppl=/home/ccampana/Install/GNU-GCC-dist/PPL
> > --with-mpfr=/home/ccampana/Install/GNU-GCC-dist/MPFR
> > >--with-cloog=/home/ccampana/Install/GNU-GCC-dist/CLOOG
> > --enable-cloog-backend=isl --enable-languages=c,c++,fortran
> > >Thread model: posix
> > >gcc version 4.6.0 20110301 (experimental) (GCC)
> >
> > My building file is attached here ( Linux-x86-64-gfortran_ccc.sopt ).
> > Very basic built.
> > A first simple test (H2O-MOs.inp) went fine. Yet, as soon as I try to
> > print the molecular orbitals to a cube file by uncommenting the
> > MO_CUBES section within H2O-MOs.inp the exe fails/hangs indefinitely.
> > See log file. I have used the same compiler for the blas and lapack.
> > Miscompiled exe with gfortran?
> > Has anyone ran into similar problems. Hints/recommendations?
> > Thanks,
> > Carlos
> >
> >
> >
> >
> >
> >
> >
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