[CP2K-user] [CP2K:12331] The Memory Usage is Increasing

Ke Zhou zhouk... at gmail.com
Wed Oct 9 11:57:08 UTC 2019

I test the same input files in our old cluster (cp2k 2.6) and it works
I thinks the problem could be from compile.
I compile the package use intel mpi. The follow is the
"Linux-x86-64-intel.popt"  file.
Can you give me some suggestion on it?

LIBXSMM  = /apps/lib/libxsmm/1.9.0/e/gnu

LIBXC    = /apps/lib/libxc/4.0.4/e5/gnu

LIBINT   = /apps/lib/libint/1.1.4/gnu

LIBELPA  = /apps/lib/elpa/2017.05.002/e5/gnu

CC       = cc

CPP      =

FC       = mpif90

LD       = mpif90

AR       = ar -r



  -D__parallel -D__SCALAPACK \

  -D__ELPA=201705 \

  -D__LIBXC \

           -D__LIBINT -D__LIBINT_MAX_AM=7 -D__LIBDERIV_MAX_AM1=6 \



FCFLAGS  = $(DFLAGS) -O2 -ffast-math -ffree-form -ffree-line-length-none
-ftree-vectorize -funroll-loops -mtune=native -std=f2008

#FCFLAGS  = $(DFLAGS) -O2 -xW -heap-arrays 64 -funroll-loops -fpp -free

#FCFLAGS += -fp-model precise

#FCFLAGS += -g -traceback

FCFLAGS += -I${MKLROOT}/include -I${MKLROOT}/include/fftw

FCFLAGS += -I$(LIBXSMM)/include

FCFLAGS += -I$(LIBXC)/include

FCFLAGS += -I$(LIBELPA)/include/elpa-2017.05.002/modules



LIBS     = -L$(LIBELPA)/lib -lelpa

MKL_LIB  = ${MKLROOT}/lib/intel64

LIBS    += $(MKL_LIB)/libmkl_scalapack_lp64.a -Wl,--start-group \

  $(MKL_LIB)/libmkl_intel_lp64.a ${MKL_LIB}/libmkl_sequential.a \

  $(MKL_LIB)/libmkl_core.a \

           ${MKL_LIB}/libmkl_blacs_intelmpi_lp64.a -Wl,--end-group \

           -lpthread -lm

LIBS    += -L$(LIBXSMM)/lib -lxsmmf -lxsmm -ldl

LIBS    += -L$(LIBXC)/lib -lxcf03 -lxc

LIBS    += -L$(LIBINT)/lib -lderiv -lint -lstdc++

# Required due to memory leak that occurs if high optimisations are used

mp2_optimize_ri_basis.o: mp2_optimize_ri_basis.F

$(FC) -c $(subst O2,O0,$(FCFLAGS)) $<

Nikhil Maroli <scin... at gmail.com> 于2019年10月9日周三 下午7:44写道:

> please share your running command here and details of your system.
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