CP2K intel MPI + intel/13.0.1.117 running problem

Guanguri Qian iqiang... at gmail.com
Mon Jan 28 14:28:32 CET 2013


HI, all

    I have successfully compiled CP2K(12663) with Intel 
composer_x3_2013.1.117(also tried composer_xe_2011) + intel MPI 4.1.0.024 + 
intel MKL + intel FFT on E5 intel CPU. (I couldnt find openmpi in this 
cluster.)
    But when i run the compiled cp2k.popt,  the code exit with error 
:"dict_i4tuple_callstat_change_capacity: assertion failed". 

    And I am sure about my input file. The input file works on another cp2k 
version(12507, compiled with openmpi 1.6.1 + 
Intel composer_xe_2011_sp1.10.319 + intel MKL & intel FFT on AMD cpu ). 
    Could anyone here give me some hints to solve this problem? 
    Thanks a lot.


Guangrui Qian

***********************************************

The Linux-x86-64-intel.popt file is attached below :

------------
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) -O2 -xW -xhost -heap-arrays 64 
-funroll-loops -fpp -free
#FCFLAGS2 = $(DFLAGS) -I$(INTEL_INC) -O1 -xW -heap-arrays 64 -fpp -free
#LDFLAGS  = $(FCFLAGS) -I$(INTEL_INC)


FCFLAGS  = $(DFLAGS)  -I$(INTEL_INC) -O2 -msse2 -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
-----------------------------------------

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