Memory leak on Mare Nostrum

[marco masia]

Ciao Teo,

I confirm what Rachel says: Ialso have tried it on another platform
and it works fine. As you suggest it should be some problem with the
compiler; maybe it's stricter than other compiler and it expects ALL
allocated arrays to be deallocated. I will check if there is some
compilation flag in the compiler to make it less strict.

thanks a lot

marco


On Apr 14, 2:00 pm, rachel <rachel... at theochem.rub.de> wrote:
> 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