Memory leak on Mare Nostrum

[marco masia]

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