Hi, Ole,<div><br></div><div>   That's great! Thank you very much.</div><div><br></div><div>Bests</div><div>Guangrui<br><br>On Monday, January 28, 2013 2:32:14 PM UTC-5, Ole wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Dear Guangrui,
<br>
<br>this seems to be related to some recent code changes by myself.
<br>I'll take a look at it tomorrow.
<br>
<br>-Ole
<br>
<br>
<br>Quoting Guanguri Qian <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="sF4uGh1gF5cJ">iqia...@gmail.com</a>>:
<br>
<br>> HI, all
<br>>
<br>>     I have successfully compiled CP2K(12663) with Intel
<br>> composer_x3_2013.1.117(also tried composer_xe_2011) + intel MPI 4.1.0.024 +
<br>> intel MKL + intel FFT on E5 intel CPU. (I couldnt find openmpi in this
<br>> cluster.)
<br>>     But when i run the compiled cp2k.popt,  the code exit with error
<br>> :"dict_i4tuple_callstat_<wbr>change_capacity: assertion failed".
<br>>
<br>>     And I am sure about my input file. The input file works on another cp2k
<br>> version(12507, compiled with openmpi 1.6.1 +
<br>> Intel composer_xe_2011_sp1.10.319 + intel MKL & intel FFT on AMD cpu ).
<br>>     Could anyone here give me some hints to solve this problem?
<br>>     Thanks a lot.
<br>>
<br>>
<br>> Guangrui Qian
<br>>
<br>> ******************************<wbr>*****************
<br>>
<br>> The Linux-x86-64-intel.popt file is attached below :
<br>>
<br>> ------------
<br>> INTEL_MKL=/opt/apps/intel/13/<wbr>composer_xe_2013.1.117/mkl/
<br>> INTEL_INC=$(INTEL_MKL)/<wbr>include/fftw
<br>> INTEL_LIB=$(INTEL_MKL)/lib/<wbr>intel64
<br>> FFTW_LIB=/home/qian/Proc/<wbr>fftw3xf/
<br>>
<br>> CC       = mpiicc
<br>> CPP      =
<br>> FC       = mpiifort
<br>> LD       = mpiifort
<br>> AR       = ar -r
<br>> DFLAGS   = -D__INTEL -D__FFTSG -D__parallel -D__BLACS -D__SCALAPACK
<br>> -D__FFTW3
<br>> CPPFLAGS =
<br>> #FCFLAGS  = $(DFLAGS) -I$(INTEL_INC) -O2 -xW -xhost -heap-arrays 64
<br>> -funroll-loops -fpp -free
<br>> #FCFLAGS2 = $(DFLAGS) -I$(INTEL_INC) -O1 -xW -heap-arrays 64 -fpp -free
<br>> #LDFLAGS  = $(FCFLAGS) -I$(INTEL_INC)
<br>>
<br>>
<br>> FCFLAGS  = $(DFLAGS)  -I$(INTEL_INC) -O2 -msse2 -heap-arrays 64
<br>> -funroll-loops -fpp -free
<br>> FCFLAGS2 = $(DFLAGS)  -I$(INTEL_INC) -O1 -msse2 -heap-arrays 64 -fpp -free
<br>> LDFLAGS  = $(FCFLAGS) -I$(INTEL_INC)
<br>>
<br>> LIBS     = -L${FFTW_LIB} -lfftw3xf_intel \
<br>> -L${INTEL_LIB} -I${INTEL_INC} -I${INTEL_INC}/intel64/lp64 -lmkl_blas95_lp64
<br>> \
<br>> -L${INTEL_LIB} -I${INTEL_INC} -I${INTEL_INC}/intel64/lp64
<br>> -lmkl_lapack95_lp64 \
<br>> ${INTEL_LIB}/libmkl_scalapack_<wbr>lp64.a  -Wl,--start-group
<br>> ${INTEL_LIB}/libmkl_intel_<wbr>lp64.a ${INTEL_LIB}/libmkl_<wbr>sequential.a
<br>> ${INTEL_LIB}/libmkl_core.a ${INTEL_LIB}/libmkl_blacs_<wbr>intelmpi_lp64.a
<br>> -Wl,--end-group -lpthread
<br>> ------------------------------<wbr>-----------
<br>>
<br>> --
<br>> You received this message because you are subscribed to the Google  
<br>> Groups "cp2k" group.
<br>> To post to this group, send email to <a href="javascript:" target="_blank" gdf-obfuscated-mailto="sF4uGh1gF5cJ">cp...@googlegroups.com</a>.
<br>> To unsubscribe from this group, send email to  
<br>> <a href="javascript:" target="_blank" gdf-obfuscated-mailto="sF4uGh1gF5cJ">cp2k+uns...@googlegroups.<wbr>com</a>.
<br>> Visit this group at <a href="http://groups.google.com/group/cp2k?hl=en" target="_blank">http://groups.google.com/<wbr>group/cp2k?hl=en</a>.
<br>> For more options, visit <a href="https://groups.google.com/groups/opt_out" target="_blank">https://groups.google.com/<wbr>groups/opt_out</a>.
<br>
<br>
<br>
<br></blockquote></div>