[CP2K:4862] problem in compile cp2k 2.4 for parallel code

[Ari Paavo Seitsonen]

Dear jianzhifu,

  Adding to Glen's answer: You naturally also need a library for BLACS as
well (SCALAPACK uses blacs for the communication). In MKL the blacs library
to choose depends on which implementation of MPI you are using (you see it
in the filename of the blacs library; this is because internally blacs
needs to know which internal signalling is used for the MPI communication).
Also, you try to link both "libmkl_sequential.{a,so}" and
"libmkl_intel_thread.{a,so}"; to my understanding this doesn't make sense
but they are two equivalent libraries for the same external function but
internally one uses threads (usually when using hybrid MPI+OpenMP
parallellisation) or not (MPI-only).

  Hopefully this helps something. Good Luck. :)

    Greetings from Lausanne,

       apsi


2013/12/28 <jian... at gmail.com>

>
> 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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-- 
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
  Ari P Seitsonen / Ari.P.S... at iki.fi / http://www.iki.fi/~apsi/
  Physikalisch-Chemisches Institut der Universität Zürich
  Tel: +41 44 63 55 44 97  /  Mobile: +41 79 71 90 935
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