[CP2K:4281] A memory leak?

Noam Bernstein no... at bollweevil.gdbg.org
Sat Feb 2 03:29:39 CET 2013


Do you have another mpi version to test? I've seen memory leaks with some
intel mpi versions.

  Noam

Sent from my iPhone

On Feb 1, 2013, at 9:28 PM, Guanguri Qian <iqiang... at gmail.com> wrote:

HI, all

    I met a problem when running CP2K MD (version12507,  Intel
composer_x3_2013.1.117 + intel MPI 4.1.0.024 + intel MKL + intel FFT on E5
intel CPU).

    When the jobs are running, the free memory of the nodes will reduce
quickly! Then cp2k calculations will exit with segment fault.
    To avoid the abuse of the restart files memory usage,   SAVE_MEM  is
set as .TRUE.. But it still doesnt work, the memory of the nodes reduced
quickly as well.

    Any idea about the problem? Is this a memory leak, maybe from the intel
compile and libs?
    Thanks a lot.

Bests
Guangrui

---------------------------------
INTEL_MKL=/opt/apps/intel/13/composer_xe_2013.1.117/mkl/
INTEL_INC=$(INTEL_MKL)/include/fftw
INTEL_LIB=$(INTEL_MKL)/lib/intel64
FFTW_LIB=/home/qian/Proc/fftw3xf/


CC       = mpiicc
CPP      =
FC       = mpiifort
LD       = mpiifort
AR       = ar -r

DFLAGS   = -D__INTEL -D__FFTSG -D__parallel -D__BLACS -D__SCALAPACK
-D__FFTW3
CPPFLAGS =
FCFLAGS  = $(DFLAGS) -I$(INTEL_INC) -O3 -xhost -heap-arrays 64
-funroll-loops -fpp -free
FCFLAGS2 = $(DFLAGS) -I$(INTEL_INC) -O1 -msse2 -heap-arrays 64 -fpp -free
LDFLAGS  = $(FCFLAGS) -I$(INTEL_INC)
LIBS     = -L$(FFTW_LIB) -lfftw3xf_intel \
-L${INTEL_LIB} -I${INTEL_INC} -I${INTEL_INC}/intel64/lp64 -lmkl_blas95_lp64
\
-L${INTEL_LIB} -I${INTEL_INC} -I${INTEL_INC}/intel64/lp64
-lmkl_lapack95_lp64 \
${INTEL_LIB}/libmkl_scalapack_lp64.a  -Wl,--start-group
${INTEL_LIB}/libmkl_intel_lp64.a ${INTEL_LIB}/libmkl_sequential.a
${INTEL_LIB}/libmkl_core.a ${INTEL_LIB}/libmkl_blacs_intelmpi_lp64.a
-Wl,--end-group -lpthread


OBJECTS_ARCHITECTURE = machine_intel.o


graphcon.o: graphcon.F
$(FC) -c $(FCFLAGS2) $<



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