[CP2K:3281] cp2k with gfortran 4.6.0 compiles but fails later on when testing

[Urban Borštnik]

Hi Carlos,

a workaround for this gfortran bug has been committed to CVS.

Urban

On Tue, May 31, 2011 at 8:16 PM, Carlos Campana <campa... at gmail.com> wrote:
> 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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