Memory leak on Mare Nostrum

[rachel]

Hi Teo, Marco

not sure if my post got thro, so once again, i tested Marco's input
with my latest version of cp2k and there was no memory leak as far as
i could see. Probably an older bug;-)

cheers

Rachel

On 14 Apr., 11:51, Teodoro Laino <teodor... at gmail.com> wrote:
> Ciao Marco,
>
> This is probably a bug in the compiler: when you allocate ALLOCATABLE
> you can avoid to release them since the compiler should automatically
> deallocate them when leaving the subroutine. In any case, I remember
> quite well that few of these problems were fixed in the last 2 years
> (i.e. each allocatable after being allocated was followed by a
> deallocate at the end of the subroutine). Probably, other allocation
> (not followed by deallocation) have been introduced since then.
> We can try to find/fix them but in order to do so I need to know
> precisely if you checked this behavior with an up-to-date cp2k version.
>
> Cheers,
> Teo
>
> marco masia wrote:
> > Dear Developers,
>
> > I am experiencing a problem when running cp2k on Mare Nostrum @
> > Barcelona Supercomputing Center. After a certain number of steps
> > (always different in the tests I run), the job is killed by the master
> > node because a great amount of memory is required. It seems that
> > little by little the memory requirement increments during the
> > execution. I asked support from Mare Nostrum staff and they told me
> > that it is probably due to a bug in the code. Are you aware of this
> > problem? In case it was due to some miscompilation I attach the file
> > for the Mare Nostrum architecture:
>
> > ****
>
> > # The following settings worked for MareNostrum at BSC
> > # (by courtesy of S. Caravati, 08.11.2007)
> > CC       = mpicc
> > CPP      = cpp -traditional
> > MPIHOME  =
> > FC       = mpif90 -qsuffix=f=f90
> > LD       = mpif90
> > AR       = ar -r
> > DFLAGS   = -D__AIX -D__ESSL -D__FFTSG -D__FFTESSL\
> >            -D__parallel -D__BLACS -D__SCALAPACK #-D__LIBINT
> > CPPFLAGS = -C $(DFLAGS) -P
> > FCFLAGS  = -O3 -qnosave -qstrict -q64 -qarch=ppc970 -qcache=auto -
> > qmaxmem=-1 -qtune=ppc970 -qxlf90=autodealloc #-
> > qextname=wrapper_build_deriv1
> > _eri:wrapper_build_eri:wrapper_free_libderiv:wrapper_free_libint:wrapper_init_deriv:wrapper_init_lib
> > FCFLAGS2 = -O0 -qnosave -q64 -qarch=ppc970 -qcache=auto -qtune=ppc970 -
> > qxlf90=autodealloc #-
> > qextname=wrapper_build_deriv1_eri:wrapper_build_er
> > i:wrapper_free_libderiv:wrapper_free_libint:wrapper_init_deriv:wrapper_init_lib
> > LDFLAGS  = $(FCFLAGS) -L/gpfs/apps/SCALAPACK/1.8/mpich2/64// -L/usr/
> > lib64\
> >            -L/gpfs/apps/BLAS/blas-1.0.0/64/lib
> > LIBS     = -lscalapack /gpfs/apps/SCALAPACK/1.8/mpich2/64/
> > blacsF77init_MPI-LINUX-0.a\
> >            /gpfs/apps/SCALAPACK/1.8/mpich2/64/blacs_MPI-LINUX-0.a \
> >            -L/gpfs/apps/LAPACK/3.2.1/64/lib -Wl,-rpath,/gpfs/apps/
> > LAPACK/3.2.1/64/lib -Wl,-rpath,/gpfs/apps/SCALAPACK/1.8/mpich2/64/ -
> > llapack
> > -Wl,-Bstatic -lblas -Wl,-Bdynamic -lessl #/gpfs/apps/LIBINT/1.1.4/64/
> > lib/libderiv.a /gpfs/apps/LIBINT/1.1.4/64/lib/libint.a -lstdc++
>
> > OBJECTS_ARCHITECTURE = machine_aix.o
>
> > ### To speed up compilation time ###
> > mc_moves.o: mc_moves.F
> >         $(FC) -c $(FCFLAGS2) $<
> > f77_interface.o: f77_interface.F
> >         $(FC) -c $(FCFLAGS2) $<
> > pint_types.o: pint_types.F
> >         $(FC) -c $(FCFLAGS2) $<
> > f77_int_low.o: f77_int_low.F
> >         $(FC) -c $(FCFLAGS2) $<
>
> > ****
>
> > thanks
>
> > marco