[CP2K:5833] Re: Compilation problems

[chandan patel]

It compileth !!!!

Thanks You :)

On Mon, Nov 10, 2014 at 1:19 PM, Matthias Krack <matthia... at psi.ch>
wrote:

> Hi,
>
> I would try to change the order of the libraries in the link step, because
> this matters. Just check the arch files in cp2k/arch to get an idea of an
> appropriate order. The usual link order is libscalapack, liblapack, and
> then libblas. The libtmglib is not needed.
>
> Matthias
>
>
> On Sunday, 9 November 2014 20:28:52 UTC+1, aldol wrote:
>>
>> Hi,
>> I am new to cp2k and am trying to install its parallel  version.
>> I downloaded the BLAS, LAPACK and SCALAPACK libraries
>> and installed them as follows:
>>
>> Installing BLAS
>> gunzip blas.tgz
>> tar -xvf blas.tar
>> cd BLAS
>> gfortran -c -O3 *.f
>> ar rv libblas.a *.o
>>
>> Installing LAPACK
>> tar -xvf lapack-3.5.0.tar
>> cd lapack-3.5.0
>> cp INSTALL/make.inc.gfortran ./make.inc
>> change BLASLIB = ../../librefblas.a to BLASLIB=~/chandan/softs/
>> forcp2k/BLAS/libblas.a
>> make 1> make.out 2>&1 &
>>
>> Installing SCALAPACK
>> tar -xvf scalapack-2.0.2.tar
>> cd scalapack-2.0.2
>> cp SLmake.inc.example SLmake.inc
>> vi SLmake.inc
>>
>> Then I change FC = mpif90
>> to
>> FC=/home/rbs/chandan/softs/openmpi-1.8.3-gcc-4.9.1/bin/mpif90
>> and
>> CC = mpicc
>> to
>> CC=/home/rbs/chandan/softs/openmpi-1.8.3-gcc-4.9.1/bin/mpicc
>>
>> BLASLIB= -lblas
>> to
>> BLASLIB= -lblas -L/home/rbs/chandan/softs/forcp2k/BLAS/
>>
>> LAPACKLIB = -llapack
>> to
>> LAPACKLIB = -llapack -L/home/rbs/chandan/softs/forcp2k/lapack-3.5.0/
>>
>> make 1> make.out 2>&1 &
>>
>> My arch file is as follows:
>> *****************
>> CC         = /home/rbs/chandan/softs/openmpi-1.8.3-gcc-4.9.1/bin/mpicc
>> CPP        =
>> FC         = /home/rbs/chandan/softs/openmpi-1.8.3-gcc-4.9.1/bin/mpif90
>> LD         = /home/rbs/chandan/softs/openmpi-1.8.3-gcc-4.9.1/bin/mpif90
>> AR         = ar -r
>> FFTW_INC   = /home/rbs/chandan/softs/fftw-3.3.4-openmpi-1.8.3-gcc-4.9.1/
>> include
>> FFTW_LIB   = /home/rbs/chandan/softs/fftw-3.3.4-openmpi-1.8.3-gcc-4.9.1/
>> lib
>> LIBINT_INC = /home/rbs/chandan/softs/LIBINT/include
>> LIBINT_LIB = /home/rbs/chandan/softs/LIBINT/lib
>> LIBXC_INC  = /home/rbs/chandan/softs/LIBXC/include
>> LIBXC_LIB  = /home/rbs/chandan/softs/LIBXC/lib
>> LIBBLAS    = /home/rbs/chandan/softs/forcp2k/BLAS
>> LIBLAPACK  = /home/rbs/chandan/softs/forcp2k/lapack-3.5.0
>> LIBSCALAPACK = /home/rbs/chandan/softs/forcp2k/scalapack-2.0.2
>>
>> DFLAGS     = -D__GFORTRAN -D__FFTACML -D__FFTSG -D__FFTW3 -D__LIBINT
>> -D__LIBXC2\
>>              -D__LIBINT_MAX_AM=7 -D__LIBDERIV_MAX_AM1=6 -D__MAX_CONTR=4\
>>              -D__parallel -D__BLACS -D__SCALAPACK
>> CPPFLAGS   =
>> FCFLAGS    = $(DFLAGS) -O2 -ffast-math -ffree-form
>> -ffree-line-length-none\
>>              -ftree-vectorize -funroll-loops \
>>              -mtune=native\
>>              -I$(ACML_INC) -I$(FFTW_INC) -I$(LIBINT_INC) -I$(LIBXC_INC)
>> LDFLAGS    = $(FCFLAGS) -static-libgfortran
>> LIBS       = $(FFTW_LIB)/libfftw3.a\
>>              $(LIBXC_LIB)/libxc.a\
>>              $(LIBINT_LIB)/libderiv.a\
>>              $(LIBINT_LIB)/libint.a\
>>              $(LIBBLAS)/libblas.a \
>>              $(LIBLAPACK)/liblapack.a \
>>              $(LIBLAPACK)/libtmglib.a \
>>              $(LIBSCALAPACK)/libscalapack.a
>>
>> ****************************************
>>
>> Now cp2k compilation stops with the error:
>>
>> /home/rbs/local/lib64/gcc/x86_64-unknown-linux-gnu/4.9.1/../
>> ../../../x86_64-unknown-linux-gnu/bin/ld: Warning: size of symbol
>> `build_eri' changed from 19208 in /home/rbs/chandan/softs/cp2k-
>> 2.5.1/makefiles/../lib/Linux-x86-64-gfortran-openmpi-
>> libint-blas-lapack/popt/libcp2k_lib.a(hfx_libint_wrapper.o) to 5000 in
>> /home/rbs/chandan/softs/LIBINT/lib/libint.a(init_libint.o)
>> /home/rbs/chandan/softs/forcp2k/lapack-3.5.0/liblapack.a(strtri.o): In
>> function `strtri_':
>> strtri.f:(.text+0x264): undefined reference to `strmm_'
>> strtri.f:(.text+0x2ac): undefined reference to `strsm_'
>> strtri.f:(.text+0x580): undefined reference to `strmm_'
>> strtri.f:(.text+0x5eb): undefined reference to `strsm_'
>> /home/rbs/chandan/softs/forcp2k/lapack-3.5.0/liblapack.a(dgecon.o): In
>> function `dgecon_':
>> dgecon.f:(.text+0x3d6): undefined reference to `idamax_'
>> /home/rbs/chandan/softs/forcp2k/lapack-3.5.0/liblapack.a(dgetri.o): In
>> function `dgetri_':
>> dgetri.f:(.text+0x2ee): undefined reference to `dswap_'
>> /home/rbs/chandan/softs/forcp2k/lapack-3.5.0/liblapack.a(dlacn2.o): In
>> function `dlacn2_':
>> dlacn2.f:(.text+0xb1): undefined reference to `dasum_'
>> dlacn2.f:(.text+0x130): undefined reference to `dasum_'
>> dlacn2.f:(.text+0x1ff): undefined reference to `idamax_'
>> dlacn2.f:(.text+0x2c0): undefined reference to `idamax_'
>> dlacn2.f:(.text+0x348): undefined reference to `dasum_'
>>
>> The problem seems that these functions are not present in liblapack.a
>> So I checked using:
>> nm -A libblas.a |grep strmm
>> The output was:
>> libblas.a:strmm.o:0000000000000000 r .LC8
>> libblas.a:strmm.o:                 U lsame_
>> libblas.a:strmm.o:                 U memset
>> libblas.a:strmm.o:0000000000000000 T strmm_
>> libblas.a:strmm.o:                 U xerbla_
>>
>> and
>> nm -A liblapack.a |grep strmm
>> The output was:
>> liblapack.a:sgehrd.o:                 U strmm_
>> liblapack.a:slahr2.o:                 U strmm_
>> liblapack.a:slaqr5.o:                 U strmm_
>> liblapack.a:slarfb.o:                 U strmm_
>> liblapack.a:slarzb.o:                 U strmm_
>> liblapack.a:slauum.o:                 U strmm_
>> liblapack.a:ssygst.o:                 U strmm_
>> liblapack.a:ssygv.o:                 U strmm_
>> liblapack.a:ssygvd.o:                 U strmm_
>> liblapack.a:ssygvx.o:                 U strmm_
>> liblapack.a:ssytri2x.o:                 U strmm_
>> liblapack.a:strtri.o:                 U strmm_
>> liblapack.a:spftri.o:                 U strmm_
>> liblapack.a:stftri.o:                 U strmm_
>> liblapack.a:sgeqrt3.o:                 U strmm_
>> liblapack.a:stprfb.o:                 U strmm_
>>
>> SO my guess is that the function strmm_ is present in BLAS.
>>
>> Is this a linking issue ?? If so how to do the correctly link BLAS,
>> LAPACK and SCALAPACK ?
>> Did I miss some flags in the arch file ?
>>
>> Any help would be deeply appreciated.
>>
>> I am attaching the output files from make for the libraries and cp2k.
>>
>> Thanks in advance,
>> Chandan
>>
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-- 
....for afterwards a man finds pleasure in his pains,
when he has suffered long and wandered far.
                       -Homer
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