[CP2K:3263] cp2k with gfortran 4.6.0 compiles but fails later on when testing

[Urban Borštnik]

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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