[CP2K:4276] CP2K intel MPI + intel/13.0.1.117 running problem

Guanguri Qian iqiang... at gmail.com
Tue Jan 29 05:01:34 CET 2013


Hi, Ole,

   That's great! Thank you very much.

Bests
Guangrui

On Monday, January 28, 2013 2:32:14 PM UTC-5, Ole wrote:
>
> Dear Guangrui, 
>
> this seems to be related to some recent code changes by myself. 
> I'll take a look at it tomorrow. 
>
> -Ole 
>
>
> Quoting Guanguri Qian <iqia... at gmail.com <javascript:>>: 
>
> > 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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>
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