[CP2K:4131] installation error for intel mkl: can not find libblacs.a

Riping Wang wang.ri... at gmail.com
Tue Oct 30 08:39:50 CET 2012


Dear Sandeep,

Following your instructions, I succeed to install cp2k with intel mkl.
I am very happy. Thank you very much to you.

One small issue:
I commented out -lfftw3xf_intel you told me for LIB,
otherwise error occur as it can not find fftw3.
When I commented it out, the installation goes well.
Maybe this is due to the version of mkl.
Mine is l_mkl_11.0.1.117.
I appended the input for installation bellow, as a workable example.


Yours
WANG Riping
2012.10.30



A workable input file for installation with ifort+intel_mkl+mpich2:
###############################################################
INTEL_MKL =/opt/intel/mkl
INTEL_INC = $(INTEL_MKL)/include/fftw
INTEL_LIB = $(INTEL_MKL)/lib/intel64

CC       = cc
CPP      =
FC       = mpif90
LD       = mpif90
AR       = ar -r
DFLAGS   = -D__INTEL -D__FFTSG -D__parallel -D__BLACS -D__SCALAPACK
-D__FFTW3
CPPFLAGS =
FCFLAGS  = $(DFLAGS) -I$(INTEL_INC) -O3 -xW -heap-arrays 64 -funroll-loops
-fpp -free
FCFLAGS2 = $(DFLAGS) -I$(INTEL_INC) -O1 -xW -heap-arrays 64 -fpp -free
LDFLAGS  = $(FCFLAGS) -I$(INTEL_INC)

LIBS =  -L$(INTEL_LIB)  $(INTEL_LIB)/libmkl_blas95_lp64.a
$(INTEL_LIB)/libmkl_lapack95_lp64.a \
-lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core
-lmkl_blacs_intelmpi_lp64 -lpthread -lm #-lfftw3xf_intel

OBJECTS_ARCHITECTURE = machine_intel.o

graphcon.o: graphcon.F
    $(FC) -c $(FCFLAGS2) $<
###############################################################



On 29 October 2012 19:58, Sandeep Kumar Reddy <kuma... at gmail.com> wrote:

> Hi,
>     You need to replace the names in arch file with names present in intel
> mkl directory.
>
> Like,
>
> LIBS =  -L$(MKLROOT)/lib/intel64
>  $(MKLROOT)/lib/intel64/libmkl_blas95_lp64.a
>  $(MKLROOT)/lib/intel64/libmkl_lapack95_lp64.a \
>  -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core
> -lmkl_blacs_intelmpi_lp64 -lpthread -lm -lfftw3xf_intel
>
> Wishes,
> Sandeep
>
>
> On Mon, Oct 29, 2012 at 3:53 PM, Riping Wang <wang.ri... at gmail.com>wrote:
>
>> Dear Forum,
>>
>> I am installing cp2k: the parallel version popt with mpich2-1.5 and intel
>> mkl.
>> with command"make -j 12 ARCH=Linux-x86-64-intel VERSION=popt"
>>
>> But it can not find some lib, with error reports:
>> '''
>> ...
>> ifort: command line remark #10279: option '-xW' is deprecated and will be
>> removed in a future release. See '-help deprecated'
>> ifort: error #10236: File not found:
>> '/opt/intel/mkl/lib/intel64/libscalapack.a'
>> ifort: error #10236: File not found:
>> '/opt/intel/mkl/lib/intel64/libblacs_init.a'
>> ifort: error #10236: File not found:
>> '/opt/intel/mkl/lib/intel64/libblacs.a'
>> ifort: error #10236: File not found:
>> '/opt/intel/mkl/lib/intel64/libacml.a'
>> ifort: error #10236: File not found:
>> '/opt/intel/mkl/lib/intel64/libacml_mv.a'
>> ifort: error #10236: File not found:
>> '/opt/intel/mkl/lib/intel64/libfftw3.a'
>> '''
>>
>> The content of installation file Linux-x86-64-intel.popt is appended
>> bellow.
>> I only add three lines on to the original file downloaded from web,
>> without change anything else.
>> These three lines are:
>> '''
>> INTEL_MKL =/opt/intel/mkl
>> INTEL_INC = $(INTEL_MKL)/include/fftw
>> INTEL_LIB = $(INTEL_MKL)/lib/intel64
>> '''
>>
>> I can not find files of libblacs_init.a, libscalapack.a and others
>> on the directory of $INTEL_LIB (/opt/intel/mkl/lib/intel64/) on my
>> machine.
>> Instead, I find libmkl_blacs_intelmpi_ilp64.a, libmkl_scalapack_ilp64.a
>> and
>> some others with name slight different.
>> I also attached the name of all the file contained in this $INTEL_LIB
>> directory.
>>
>> Any one could give hints.
>> Thank you very much.
>>
>> WANG Riping
>> 2012.10.29
>>
>>
>>
>>
>>
>> content in installation file Linux-x86-64-intel.popt:
>>
>> ######################################################################################################
>> # by default some intel compilers put temporaries on the stack
>> # this might lead to segmentation faults is the stack limit is set to low
>> # stack limits can be increased by sysadmins or e.g with ulimit -s 256000
>> # furthermore new ifort (10.0?) compilers support the option
>> # -heap-arrays 64
>> # add this to the compilation flags is the other options do not work
>> # The following settings worked for:
>> # - AMD64 Opteron
>> # - SUSE Linux Enterprise Server 10.0 (x86_64)
>> # - Intel(R) Fortran Compiler for Intel(R) EM64T-based applications,
>> Version 10.0.025
>> # - AMD acml library version 3.6.0
>> # - MPICH2-1.0.5p4
>> # - SCALAPACK library          1.8.0
>> #
>> #
>>
>> INTEL_MKL =/opt/intel/mkl
>> INTEL_INC = $(INTEL_MKL)/include/fftw
>> INTEL_LIB = $(INTEL_MKL)/lib/intel64
>>
>>
>> CC       = cc
>> CPP      =
>> FC       = mpif90
>> LD       = mpif90
>> AR       = ar -r
>> DFLAGS   = -D__INTEL -D__FFTSG -D__parallel -D__BLACS -D__SCALAPACK
>> -D__FFTW3
>> CPPFLAGS =
>> FCFLAGS  = $(DFLAGS) -I$(INTEL_INC) -O3 -xW -heap-arrays 64
>> -funroll-loops -fpp -free
>> FCFLAGS2 = $(DFLAGS) -I$(INTEL_INC) -O1 -xW -heap-arrays 64 -fpp -free
>> LDFLAGS  = $(FCFLAGS) -I$(INTEL_INC)
>> LIBS     = $(INTEL_LIB)/libscalapack.a \
>>            $(INTEL_LIB)/libblacs_init.a \
>>            $(INTEL_LIB)/libblacs.a \
>>            $(INTEL_LIB)/libacml.a\
>>            $(INTEL_LIB)/libacml_mv.a \
>>            $(INTEL_LIB)/libfftw3.a
>>
>> OBJECTS_ARCHITECTURE = machine_intel.o
>>
>>
>> graphcon.o: graphcon.F
>>     $(FC) -c $(FCFLAGS2) $<
>>
>>
>> ######################################################################################################
>>
>>
>>
>>
>> files in INTEL_LIB (/opt/intel/mkl//lib/intel64):
>>
>> #################################################################################
>> libmkl_avx2.so
>> libmkl_avx.so
>> libmkl_blacs_ilp64.a
>> libmkl_blacs_intelmpi_ilp64.a
>> libmkl_blacs_intelmpi_ilp64.so
>> libmkl_blacs_intelmpi_lp64.a
>> libmkl_blacs_intelmpi_lp64.so
>> libmkl_blacs_lp64.a
>> libmkl_blacs_openmpi_ilp64.a
>> libmkl_blacs_openmpi_lp64.a
>> libmkl_blacs_sgimpt_ilp64.a
>> libmkl_blacs_sgimpt_lp64.a
>> libmkl_blas95_ilp64.a
>> libmkl_blas95_lp64.a
>> libmkl_cdft_core.a
>> libmkl_cdft_core.so
>> libmkl_core.a
>> libmkl_core.so
>> libmkl_def.so
>> libmkl_gf_ilp64.a
>> libmkl_gf_ilp64.so
>> libmkl_gf_lp64.a
>> libmkl_gf_lp64.so
>> libmkl_gnu_thread.a
>> libmkl_gnu_thread.so
>> libmkl_intel_ilp64.a
>> libmkl_intel_ilp64.so
>> libmkl_intel_lp64.a
>> libmkl_intel_lp64.so
>> libmkl_intel_sp2dp.a
>> libmkl_intel_sp2dp.so
>> libmkl_intel_thread.a
>> libmkl_intel_thread.so
>> libmkl_lapack95_ilp64.a
>> libmkl_lapack95_lp64.a
>> libmkl_mc3.so
>> libmkl_mc.so
>> libmkl_p4n.so
>> libmkl_pgi_thread.a
>> libmkl_pgi_thread.so
>> libmkl_rt.so
>> libmkl_scalapack_ilp64.a
>> libmkl_scalapack_ilp64.so
>> libmkl_scalapack_lp64.a
>> libmkl_scalapack_lp64.so
>> libmkl_sequential.a
>> libmkl_sequential.so
>> libmkl_vml_avx2.so
>> libmkl_vml_avx.so
>> libmkl_vml_cmpt.so
>> libmkl_vml_def.so
>> libmkl_vml_mc2.so
>> libmkl_vml_mc3.so
>> libmkl_vml_mc.so
>> libmkl_vml_p4n.so
>> locale
>>
>> #################################################################################
>>
>>
>>
>> --
>>
>> ******************************************************************************
>> WANG Riping
>> Ph.D student,
>> Institute for Study of the Earth's Interior,Okayama University,
>> 827 Yamada, Misasa, Tottori-ken 682-0193, Japan
>> Tel: +81-858-43-3739(Office), +81-858-43-1215(Inst)
>> E-mail: wang.ri... at gmail.com
>>
>> ******************************************************************************
>>
>>
>>
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-- 
******************************************************************************
WANG Riping
Ph.D student,
Institute for Study of the Earth's Interior,Okayama University,
827 Yamada, Misasa, Tottori-ken 682-0193, Japan
Tel: +81-858-43-3739(Office), +81-858-43-1215(Inst)
E-mail: wang.ri... at gmail.com
******************************************************************************
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