[CP2K:2663] Memory leak on Mare Nostrum

[Teodoro Laino]

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
>
>