problem in compile cp2k 2.4 for parallel code

[Glen MacLachlan]

Hi. 

Those undefined references are provided by scalapack and I don't see a 
reference to libscalapack.a or the MKL scalapack in your .popt file. 
I have a line that reads  LIBS     = 
/home/me/source/scalapack-2.0.2/libscalapack.a ... and when I remove it I 
produce the same errors you are seeing. 

Because you are using MKL you may want/need to add this library:

libmkl_scalapack_lp64.a 


You probably want to consult the Intel documentation <http://software.intel.com/sites/products/documentation/hpc/mkl/mklman/GUID-1C7A97AF-0177-48CC-BE0E-F228531C5FEE.htm> for linking MKL scalapack. 

http://software.intel.com/sites/products/documentation/hpc/mkl/mklman/GUID-1C7A97AF-0177-48CC-BE0E-F228531C5FEE.htm


Another approach (if you aren't committed to using scalapack provided by MKL) is build your own scalapack library. 



Hope you find this helpful.





On Friday, December 27, 2013 7:27:25 PM UTC-5, jia... at gmail.com wrote:
>
>
> linux OS: ubuntu 13.10-64
> intel fortran compiler : ifort (IFORT) 14.0.1 20131008 with MKL 
> libint-2.0.3
> libxc-2.0.2
> openmpi-1.6.5
>
> when I compile cp2k, there are some errors.
> how can I deal with it?  Thanks
>
> this is the Linux-x86-64-intel.popt
>
> ##########################################################
> CC       = icc
> CPP      =
> FC       = mpif90
> LD       = mpif90
> AR       = ar -r
> INTEL_MKL=/opt/intel/mkl
> INTEL_INC = $(INTEL_MKL)/include/fftw
> INTEL_LIB = $(INTEL_MKL)/lib/intel64
> DFLAGS   = -D__INTEL -D__FFTSG -D__parallel -D__BLACS -D__SCALAPACK 
> -D__FFTW3  -D__LIBINT -D_LIBXC2
> CPPFLAGS =
> FCFLAGS  = $(DFLAGS) -I$(INTEL_INC) -O3 -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     = -Wl,--start-group -L${INTEL_LIB}  -lmkl_blas95_lp64 
> -lmkl_lapack95_lp64  \
> -lmkl_sequential -lmkl_intel_lp64 -lmkl_sequential -lmkl_core 
> -lmkl_intel_thread \
> $(INTEL_MKL)/interfaces/fftw3xf/libfftw3xf_intel.a -Wl,--end-group \
> /usr/local/libint/2.0.3-stable/lib/libint2.a \
> /home/myu1310/work/cp2k/libxc/libxcforme/lib/libxc.a \
> -lstdc++ -lm -lpthread  -liomp5
>
>
> OBJECTS_ARCHITECTURE = machine_intel.o
>
>
> graphcon.o: graphcon.F
>         $(FC) -c $(FCFLAGS2) $<
>
> ##########################################################
>
> this is the error:
>
> ##############################################################################
>
> /home/myu1310/work/cp2k/cp2k-2.4.0/makefiles/../lib/Linux-x86-64-intel/popt/libcp2k_lib.a(library_tests.o)：In 
> the function‘library_tests_mp_cp_fm_gemm_test_’:
> /home/myu1310/work/cp2k/cp2k-2.4.0/makefiles/../src/library_tests.F:(.text+0x1a669)：undefined 
> reference to‘pilaenv_’
> /home/myu1310/work/cp2k/cp2k-2.4.0/makefiles/../lib/Linux-x86-64-intel/popt/libcp2k_lib.a(qs_linres_op.o)：In 
> the function‘qs_linres_op_mp_fm_scale_by_pbc_ac_’:
> /home/myu1310/work/cp2k/cp2k-2.4.0/makefiles/../src/qs_linres_op.F:(.text+0x3fc7)：undefined 
> reference to‘indxl2g_’
> /home/myu1310/work/cp2k/cp2k-2.4.0/makefiles/../src/qs_linres_op.F:(.text+0x408b)：undefined 
> reference to‘indxl2g_’
> /home/myu1310/work/cp2k/cp2k-2.4.0/makefiles/../lib/Linux-x86-64-intel/popt/libcp2k_lib.a(cp_cfm_basic_linalg.o)：In 
> the function‘cp_cfm_basic_linalg_mp_cp_cfm_lu_decompose_’:
>
> ......
> ......
> ......
>
> /home/myu1310/work/cp2k/cp2k-2.4.0/makefiles/../lib/Linux-x86-64-intel/popt/libcp2k_lib.a(qs_localization_methods.o):/home/myu1310/work/cp2k/cp2k-2.4.0/makefiles/../src/qs_localization_methods.F:(.text+0x10aef): 
> more undefined references to `pzrot_' follow
> make[1]: *** 
> [/home/myu1310/work/cp2k/cp2k-2.4.0/makefiles/../exe/Linux-x86-64-intel/cp2k.popt] 
> error 1
> make[1]:  `/home/myu1310/work/cp2k/cp2k-2.4.0/obj/Linux-x86-64-intel/popt'
> make: *** [build] error 2
>
>
>
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