[Wien] Fwd: compilation erroe during installation
wasim raja Mondal
wasimr.mondal at gmail.com
Thu Apr 18 16:04:45 CEST 2013
---------- Forwarded message ----------
From: wasim raja Mondal <wasimr.mondal at gmail.com>
Date: Thu, Apr 18, 2013 at 7:33 PM
Subject: Re: [Wien] compilation erroe during installation
To: Gavin Abo <gsabo at crimson.ua.edu>
Dear wienuser
I have started freshly. I am installing wien2k_12. For that I am
installing mpich3.0.3. First I configuring this way in the terminal
export FC=ifort
./configure --prefix= /opt/mpich-3.0.3/mpich-install2>&1 | tee c.txt
The path ifort in the bashrc file is
source /opt/intel/Compiler/11.0/074/bin/intel64/ifortvars_intel64.sh
source /opt/intel/Compiler/11.0/074/bin/intel64/idbvars.sh
source /opt/intel/Compiler/11.0/074/mkl/tools/environment/mklvars64.sh
But this is showing this error
gnu/4.6.1/../../.. -lgfortran -lm -lquadmath
checking whether gfortran accepts the FLIBS found by autoconf... yes
checking whether gcc links with FLIBS found by autoconf... yes
checking whether Fortran 77 and C objects are compatible... yes
checking for linker for Fortran main program... Use Fortran to link programs
checking for Fortran 77 name mangling... lower uscore
checking for libraries to link Fortran main with C stdio routines... none
checking whether Fortran init will work with C... yes
checking for extension for Fortran 90 programs... unknown!
checking whether the Fortran 90 compiler (ifort ) works... configure:
WARNING: installation or configuration problem: Fortran 90 compiler cannot
create executables.
checking whether Fortran 90 compiler works with Fortran 77 compiler...
configure: WARNING: See config.log for the failed test program and its
output.
no
configure: error: The selected Fortran 90 compiler ifort does not work with
the selected Fortran 77 compiler gfortran. Use the environment variables
FC and F77 respectively to select compatible Fortran compilers. The check
here tests to see if a main program compiled with the Fortran 90 compiler
can link with a subroutine compiled with the Fortran 77 compiler.
Please give me some suggestion.
regards
wasim
On Thu, Apr 18, 2013 at 6:34 AM, Gavin Abo <gsabo at crimson.ua.edu> wrote:
> Dear Wasim,
>
> I don't know, but I can try to help you a little off the mailing list.
>
> In a terminal, I would do:
>
> cd /opt/intel/11.0/074/mkl/lib/em64t
> grep vmlsetmode_ *
>
> Let me know what this returns. I'm expecting to see something like:
>
> Binary file libvml.so matches
>
> or maybe
>
> Binary file libmkl_em64t.a matches
>
> For example, if it returns the libvml.so, you could try adding -lvml to
> the R_LIB line:
>
> R_LIBS = -lvml -lmkl_lapack -lmkl -lguide
>
> By the way, it doesn't matter for sequential, but I'm not sure that your
> mpi parallel settings are correct.
>
> If you go to the directory
>
> /opt/fftw-2.1.5/fftw-install/lib, are the library files called:
>
> libfftw2.1.5_mpi.a and libftw2.1.5.a, which correspond to -lfftw2.1.5_mpi
> and -lftw2.1.5, respectively.
>
> Did you install with custom file names? If so, you might be missing a
> second "f" in "-lftw2.1.5". I believe the default file names are:
>
> libfftw_mpi.a and libfftw.a, which correspond to -lfftw_mpi and -lfftw.
>
> As you can see, the shorthand linker notation in obtained by adding the
> dash "-" in front, changing "lib" to "l" and dropping the extension (in
> this case ".a").
>
> Kind Regards,
>
> Gavin
>
> On 4/17/2013 1:32 PM, wasim raja Mondal wrote:
>
>
> Dear Gavin
>
> Thanks for your reply. I am giving the details of the Makefile of
> the SRC_lapw file.
>
> SUFFIXES: .F
> .SUFFIXES: .F90
> SHELL = /bin/sh
> FC = ifort
> MPF = mpif90
> CC = cc
> FOPT = -FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML -traceback
> FPOPT = $(FOPT) -DFFTW2
> DParallel = '-DParallel'
> FGEN = $(PARALLEL)
> LDFLAGS = $(FOPT) -L/opt/intel/11.0/074/mkl/lib/em64t -pthread -i-static
> R_LIBS = -lmkl_lapack -lmkl -lguide
> RP_LIBS = -lmkl_scalapack -lmkl_blacs_lp64
> -L/opt/fftw-2.1.5/fftw-install/lib -lfftw2.1.5_mpi -lftw2.1.5 $(R_LIBS)
>
> S_EXECNAME = lapw0
> P_EXECNAME = lapw0_mpi
>
>
>
> WIth this when I am compiling SRC_lapw i am facing the same error. But
> with no gfortran error
>
>
> W2kinit.o: In function `w2kinit_':
> W2kinit.F:(.text+0x133): undefined reference to `vmlsetmode_'
> make[1]: *** [lapw0] Error 1
> make[1]: Leaving directory `/home/naushad/attem_install/SRC_lapw0'
> make: *** [seq] Error 2
>
>
> As it was suggested in the previous mail, my mkl_vml.f file is given
> below
>
> /opt/intel/Compiler/11.0/074/mkl/include/mkl_vml.fi
>
>
>
> Please give me some suggestion.
>
>
> Regards
> wasim
>
>
> On Wed, Apr 17, 2013 at 8:39 PM, Gavin Abo <gsabo at crimson.ua.edu> wrote:
>
>> Looks like you are using Wien2k 12.1.
>>
>> Sequential Build
>>
>> a) I see no "-DFFTW2" in your compiler options and "-lfftw" in your R_LIB
>> for fftw 2.1.5. So I assume you have used the patches to vresp.F
>> and fft_modules.F for the fftpack [
>> http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-November/017911.html
>> ].
>>
>> b) Your sequential settings seem to be okay assuming you are using ifort
>> and mkl 11.0.074 [
>> http://zeus.theochem.tuwien.ac.at/pipermail/wien/2009-February/012160.html].
>> Regarding "undefined reference to `vmlsetmode_'", I don't know why you are
>> getting this error. My guess is it might be an environmental setting
>> problem with a missing path for the mkl include directory containing "
>> mkl_vml.fi" [
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05385.html
>> ].
>>
>> MPI Parallel Build
>>
>> c) As Prof. Blaha has said previously on the mailing list:
>>
>> Once you installed and can run the sequential version, you can go on with
>> the mpi-version. But note: it makes sense only if you have a larger cluster
>> with infiniband network, or a "super-server" with shared memory and at
>> least 8 cores). We have a k-point parallel version, which does not need
>> mpi, but is perfect for a small cluster with a common NFS filesystem.
>>
>> If you have the necessary hardware described in c):
>>
>> d) You should be using -DFFTW2, not -DFFTW3, in FPOPT and the path and
>> library in RP_LIBS for fftw 2.1.5.
>>
>> e) For fftw 2.1.5, I assume you have applied the additional fix to
>> fft_modules.F [
>> http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-December/018007.html
>> ].
>>
>> f) Regarding "gfortran: error: unrecognized option", you need to
>> recompile mpich-3.0.3 with ifort instead of gfortran.
>>
>> On 4/17/2013 12:19 AM, wasim raja Mondal wrote:
>>
>> Dear wien2k developer
>>
>> I am installing wien2k in ubuntu 11.0 operating system. I chose ifort
>> and cc compiler. I have given also installed mpich-3.0.3 and fftw 2.1.5 in
>> the system. I have compiled all the program and check the error message in
>> compile.msg for each program. I have found error in 12 SRC_* programe and
>> other programe are successfully installed. For example I giving one error
>> file given below in the SRC_lapwo programme... please help me.
>>
>> ifort -FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML -traceback -c
>> ykav.f
>> ...
>>
>> ifort -o lapw0 cputim.o modules.o fftpack_helpers.o fft_modules.o
>> reallocate.o ainv.o am05_xscss.o b88.o blyp.o brj.o charg2.o charg3.o
>> charge.o chfac.o chslv.o corgga.o corpbe_revtpss.o corpbe_tpss.o
>> cub_xc_back.o corlsd.o dfxhpbe.o dfxrevtpss.o dfxtpss.o drho.o dylm.o efg.o
>> energy.o epot1.o eramps.o errclr.o errflg.o ev92.o ev92ex.o exch.o exch17.o
>> fithi.o fxhpbe.o fx_revtpss.o fx_tpss.o gbass.o gcor.o gea.o geaex.o
>> getff1.o getfft.o gpoint.o gpointm.o grans.o gtfnam.o hcth.o htbs.o
>> ifflim.o kcis.o lapw0.o latgen.o multfc.o multsu.o outerr.o pbea.o pbem.o
>> pbe1.o pbe2.o pbesol.o poissn.o potfac.o pwxad4.o pwxad5.o qranf.o
>> readstruct.o rean0.o rean1.o rean3.o rean4.o rhopw.o rotate.o rotdef.o
>> rpbe.o setff0.o setff1.o setfft.o setff2.o seval.o sevald.o sevaldd.o
>> sevali.o sevalin.o sicpbe.o sicpbe_revtpss.o sicpbe_tpss.o sogga.o sphbes.o
>> spline.o srolyl.o stern.o sumfac.o suml.o SymmRot.o th1.o th2.o vpw91.o
>> vresp.o vs98.o vxc15.o vxc16.o vxc17.o vxc24.o vxc26.o vxclm2.o vxcpw2.o
>> vxi35.o vxi35a.o wc05.o workf1.o xcener.o xcpot.o xcpot1.o xcpot3.o ykav.o
>> ylm.o W2kutils.o W2kinit.o vx_screened.o lyp.o vwn5.o -FR -mp1 -w
>> -prec_div -pc80 -pad -align -DINTEL_VML -traceback
>> -L/opt/intel/11.0/074/mkl/lib/em64t -pthread -i-static -lmkl_lapack -lmkl
>> -lguide
>> W2kinit.o: In function `w2kinit_':
>> W2kinit.F:(.text+0x133): undefined reference to `vmlsetmode_'
>> make[1]: *** [lapw0] Error 1
>> make[1]: Leaving directory `/home/naushad/attem_install/SRC_lapw0'
>> make: *** [seq] Error 2
>> make: *** No rule to make target `complex'. Stop.
>> if [ -f .sequential ]; then \
>> rm -f .sequential modules.o fft_modules.o reallocate.o
>> energy.o getff1.o getfft.o gtfnam.o lapw0.o rean0.o rean3.o rean4.o
>> setff1.o setff2.o setfft.o xcpot1.o xcpot3.o eramps.o W2kinit.o *.mod; \
>> fi
>> touch .parallel
>> make PARALLEL='-DParallel' lapw0_mpi \
>> FORT=mpif90 FFLAGS=' -FR -mp1 -w -prec_div -pc80 -pad -align
>> -DINTEL_VML -traceback -DFFTW3 '-DParallel''
>> make[1]: Entering directory `/home/naushad/attem_install/SRC_lapw0'
>> mpif90 -FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML -traceback
>> -DFFTW3 -DParallel -c modules.F
>> gfortran: error: unrecognized option ‘-prec_div’
>> gfortran: error: unrecognized option ‘-pc80’
>> gfortran: error: unrecognized option ‘-pad’
>> gfortran: error: unrecognized option ‘-align’
>> gfortran: error: unrecognized option ‘-traceback’
>> make[1]: *** [modules.o] Error 1
>> make[1]: Leaving directory `/home/naushad/attem_install/SRC_lapw0'
>> make: *** [para] Error 2
>>
>>
>>
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