The ABINIT Users Mailing List ( CLOSED )

[Xavier Gonze <xavier.gonze@uclouvain.be>]

Dear Anurag,

You have problems with FFTW (which is not the preferred FFT library  
for ABINIT).
I suggest that you do not enable it : do not mention
enable_fttw=yes
in your configure command.

Xavier

On 30 Jul 2009, at 14:34, Anurag Chaudhry wrote:

> Hi  Francois,
>
> Thanks for your suggestion.  The error associated with scalapack  
> seems to have been resolved.  but now I get another error associated  
> with fft
>
> Making all in 53_ffts
> make[3]: Entering directory `/global/scratch/achaudhry/abinit-5.8.3/ 
> src/53_ffts'
> mpif90 -DHAVE_CONFIG_H -I. -I../.. -I../../src/51_manage_mpi -I../../ 
> src/51_manage_mpi -I../../src/18_timing -I../../src/18_timing - 
> I../../src/12_hide_mpi -I../../src/12_hide_mpi -I../../src/10_defs - 
> I../../src/10_defs -I../../src/16_hideleave -I../../src/16_hideleave  
> -I../../src/14_hidewrite -I../../src/14_hidewrite -I../../src/ 
> 50_abitypes_defs -I../../src/50_abitypes_defs -I../../src/ 
> 52_fft_mpi_noabirule -I../../src/52_fft_mpi_noabirule  -L/global/ 
> software/centos-5.x86_64/modules/fftw/3.1.2-intel/lib -I/global/ 
> software/centos-5.x86_64/modules/fftw/3.1.2-intel/include -O3 -arch  
> pn4 -tune pn4 -xT -g  -extend_source -vec-report0 -c -o  
> interfaces_53_ffts.o interfaces_53_ffts.F90
> mpif90 -DHAVE_CONFIG_H -I. -I../.. -I../../src/51_manage_mpi -I../../ 
> src/51_manage_mpi -I../../src/18_timing -I../../src/18_timing - 
> I../../src/12_hide_mpi -I../../src/12_hide_mpi -I../../src/10_defs - 
> I../../src/10_defs -I../../src/16_hideleave -I../../src/16_hideleave  
> -I../../src/14_hidewrite -I../../src/14_hidewrite -I../../src/ 
> 50_abitypes_defs -I../../src/50_abitypes_defs -I../../src/ 
> 52_fft_mpi_noabirule -I../../src/52_fft_mpi_noabirule  -L/global/ 
> software/centos-5.x86_64/modules/fftw/3.1.2-intel/lib -I/global/ 
> software/centos-5.x86_64/modules/fftw/3.1.2-intel/include -O3 -arch  
> pn4 -tune pn4 -xT -g  -extend_source -vec-report0 -c -o ccfft.o  
> ccfft.F90
> fortcom: Error: ccfft.F90, line 119: A kind type parameter must be a  
> compile-time constant.   [I4B]
>    integer(i4b), intent(in) :: n1,n2,n3
> -----------^
> fortcom: Error: ccfft.F90, line 120: A kind type parameter must be a  
> compile-time constant.   [I4B]
>    integer(i4b), intent(in) :: isign
> -----------^
> fortcom: Error: ccfft.F90, line 121: A kind type parameter must be a  
> compile-time constant.   [DP]
>    real(dp), intent(in) :: work1(:,:,:,:)
> --------^
> fortcom: Error: ccfft.F90, line 122: A kind type parameter must be a  
> compile-time constant.   [DP]
>    real(dp), intent(out) :: work2(:,:,:,:)
> --------^
> fortcom: Error: ccfft.F90, line 118: The procedure name of the  
> INTERFACE block conflicts with a name in the encompassing scoping  
> unit.   [FFTW]
> subroutine fftw(n1,n2,n3,isign,work1,work2)
> -----------^
> fortcom: Error: ccfft.F90, line 279: The shape matching rules of  
> actual arguments and dummy arguments have been violated.   [WORK1]
>   call fftw(n1,n2,n3,isign,work1,work2)
> ---------------------------^
> fortcom: Error: ccfft.F90, line 279: The shape matching rules of  
> actual arguments and dummy arguments have been violated.   [WORK2]
>   call fftw(n1,n2,n3,isign,work1,work2)
> ---------------------------------^
> compilation aborted for ccfft.F90 (code 1)
> make[3]: *** [ccfft.o] Error 1
> make[3]: Leaving directory `/global/scratch/achaudhry/abinit-5.8.3/ 
> src/53_ffts'
> make[2]: *** [all-recursive] Error 1
> make[2]: Leaving directory `/global/scratch/achaudhry/abinit-5.8.3/ 
> src'
> make[1]: *** [all-recursive] Error 1
> make[1]: Leaving directory `/global/scratch/achaudhry/abinit-5.8.3'
> make: *** [all] Error 2
>
> the following configure command worked for me
>
>  ./configure enable_mpi=yes enable_mpi_fft=yes enable_fttw=yes  
> enable_64bit_flags=yes FC=mpif90 F77=mpif90 --enable-scalapack -- 
> enable-fftw CC=mpicc CXX=mpiCC --with-mpi-prefix="/global/software/ 
> centos-5.x86_64/modules/openmpi/1.3.3-intel/lib" --with-mpi- 
> level="2" --with-linalg-libs="-L/global/software/centos-5.x86_64/ 
> modules/mkl/10.0.4.023/lib/em64t -lmkl_intel_lp64 -lmkl_intel_thread  
> -lmkl_core -lm -liomp5 -lpthread -lmkl_lapack " --with-scalapack- 
> libs="-L/global/scratch/kmuriki/Scalapack/lib/libscalapack_x86_64.a - 
> L/global/scratch/kmuriki/Scalapack/lib/blacsF77init_MPI-x86_64-0.a - 
> L/global/scratch/kmuriki/Scalapack/lib/blacs_MPI-x86_64-0.a -L/ 
> global/scratch/kmuriki/Scalapack/lib/blacsCinit_MPI-x86_64-0.a" -- 
> with-fftw-libs="-L/global/software/centos-5.x86_64/modules/fftw/ 
> 3.1.2-intel/lib/libfftw3.la" --with-fftw-includes="-I/global/ 
> software/centos-5.x86_64/modules/fftw/3.1.2-intel/include"
>
> any suggestion with respect to this error message ?
>
> thanks,
> Anurag
> From: BOTTIN Francois <francois.bottin@cea.fr>
> To: forum@abinit.org
> Sent: Wednesday, 29 July, 2009 23:57:55
> Subject: Re: [abinit-forum] compilation error -- using scalapack
>
> Hi,
>
> I think you've forgotten, at least, "-lblacs -scalapack" within:
> --with-scalapack-libs="-L/global/scratch/kmuriki/Scalapack/lib"
> I say "at least" since you have to probably add other libraries such  
> as blacsF77init or lapack.
> Note that you have to sort, rearrange, them according to your  
> compiler.
> Such discussion have been treated on the forum previously.
>
> Regards,
> Francois
>
> Anurag Chaudhry a écrit :
> > Hi,
> >
> > recently I downloaded Abinit version 5.8.3 and was able to compile  
> it successfully with Intel FC 10.1 (+mkl 10.0) on intel xeon  
> cluster.  However we didn't have scalapack libraries compiled at  
> that time and I ignored that option.
> >
> > cluster administrators compiled scalapack (with Intel FC)  
> yesterday and I was attempted to recompile the code with scalapack  
> libraries today.  There is something wrong and I get the following  
> error messages
> >
> > ............................
> >  mpif90 -g  -extend_source -vec-report0  -g  -extend_source -vec- 
> report0  -i-static -static-libcxa  -o abinip abinip-abinit.o  -i- 
> static -static-libcxa ../../src/95_drive/lib95_drive.a ../../src/ 
> 93_rdm/lib93_rdm.a ../../src/79_seqpar_mpi/lib79_seqpar_mpip.a ../../ 
> src/77_ddb/lib77_ddb.a ../../src/77_suscep/lib77_suscep.a ../../src/ 
> 72_response/lib72_response.a ../../src/72_geomoptim/ 
> lib72_geomoptim.a ../../src/68_gw/lib68_gw.a ../../src/68_rsprc/ 
> lib68_rsprc.a ../../src/67_common/lib67_common.a ../../src/ 
> 67_recursion/lib67_recursion.a ../../src/66_paw/lib66_paw.a ../../ 
> src/66_wfs/lib66_wfs.a ../../src/65_psp/lib65_psp.a ../../src/ 
> 65_nonlocal/lib65_nonlocal.a ../../src/62_occeig/ 
> lib62_occeig.a ../../src/62_iowfdenpot/lib62_iowfdenpot.a ../../src/ 
> 62_wvl_wfs/lib62_wvl_wfs.a ../../src/62_poisson/ 
> lib62_poisson.a ../../src/62_cg_noabirule/lib62_cg_noabirule.a ../../ 
> src/61_ionetcdf/lib61_ionetcdf.a ../../src/59_io_mpi/ 
> lib59_io_mpip.a ../../src/57_iovars/lib57_iovars.a ../../src/ 
> 56_recipspace/lib56_recipspace.a ../../src/56_xc/lib56_xc.a ../../ 
> src/53_abiutil/lib53_abiutil.a ../../src/53_spacepar/ 
> lib53_spacepar.a ../../src/53_ffts/lib53_ffts.a ../../src/ 
> 52_fft_mpi_noabirule/lib52_fft_mpi_noabirulep.a ../../src/ 
> 51_manage_mpi/lib51_manage_mpip.a ../../src/47_papi_counters/ 
> lib47_papi_counters.a ../../src/47_xml/lib47_xml.a ../../src/ 
> 42_nlstrain/lib42_nlstrain.a ../../src/42_geometry/ 
> lib42_geometry.a ../../src/42_parser/lib42_parser.a ../../src/ 
> 32_contract/lib32_contract.a ../../src/32_util/lib32_util.a ../../ 
> src/28_numeric_noabirule/lib28_numeric_noabirule.a ../../src/ 
> 27_toolbox_oop/lib27_toolbox_oop.a ../../src/18_timing/ 
> lib18_timing.a ../../src/16_hideleave/lib16_hideleavep.a ../../src/ 
> 14_hidewrite/lib14_hidewritep.a ../../src/12_hide_mpi/ 
> lib12_hide_mpip.a ../../src/interfaces/libinterfaces.a ../../src/ 
> 10_defs/lib10_defs.a  -L/global/scratch/achaudhry/abinit-5.8.3/ 
> plugins/wannier90 -lwannier -L/global/scratch/achaudhry/abinit-5.8.3/ 
> plugins/bigdft -lbigdft -lpoissonsolver -L/global/scratch/kmuriki/ 
> Scalapack/lib -L/global/software/centos-5.x86_64/modules/mkl/ 
> 10.0.4.023/lib/em64t -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core - 
> lm -liomp5 -lpthread -lmkl_lapack  -L/global/scratch/achaudhry/ 
> abinit-5.8.3/plugins/libxc -lxc  -L/global/scratch/achaudhry/ 
> abinit-5.8.3/plugins/etsf_io -letsf_io_low_level -letsf_io_utils - 
> letsf_io -L/global/scratch/achaudhry/abinit-5.8.3/plugins/netcdf - 
> lnetcdf    ifort: command line remark #10010: option '-static- 
> libcxa' is deprecated and will be removed in a future release. See '- 
> help deprecated'
> > ifort: command line remark #10010: option '-static-libcxa' is  
> deprecated and will be removed in a future release. See '-help  
> deprecated'
> > /global/software/centos-5.x86_64/modules/intel/fce/10.1.018/lib/ 
> libimf.so: warning: warning: feupdateenv is not implemented and will  
> always fail
> > ../../src/51_manage_mpi/lib51_manage_mpip.a(lib51_manage_mpip_a- 
> scalapack.o): In function `compute_eigen_problem':
> > /global/scratch/achaudhry/abinit-5.8.3/src/51_manage_mpi/ 
> scalapack.F90:834: undefined reference to `pdlamch_'
> > /global/scratch/achaudhry/abinit-5.8.3/src/51_manage_mpi/ 
> scalapack.F90:844: undefined reference to `pzhegvx_'
> > /global/scratch/achaudhry/abinit-5.8.3/src/51_manage_mpi/ 
> scalapack.F90:889: undefined reference to `pzhegvx_'
> > /global/scratch/achaudhry/abinit-5.8.3/src/51_manage_mpi/ 
> scalapack.F90:900: undefined reference to `pdsygvx_'
> > /global/scratch/achaudhry/abinit-5.8.3/src/51_manage_mpi/ 
> scalapack.F90:854: undefined reference to `pdsygvx_'
> > ../../src/51_manage_mpi/lib51_manage_mpip.a(lib51_manage_mpip_a- 
> scalapack.o): In function `compute_eigen_values_vectors':
> > /global/scratch/achaudhry/abinit-5.8.3/src/51_manage_mpi/ 
> scalapack.F90:694: undefined reference to `pdlamch_'
> > /global/scratch/achaudhry/abinit-5.8.3/src/51_manage_mpi/ 
> scalapack.F90:704: undefined reference to `pzheevx_'
> > /global/scratch/achaudhry/abinit-5.8.3/src/51_manage_mpi/ 
> scalapack.F90:747: undefined reference to `pzheevx_'
> > /global/scratch/achaudhry/abinit-5.8.3/src/51_manage_mpi/ 
> scalapack.F90:757: undefined reference to `pdsyevx_'
> > /global/scratch/achaudhry/abinit-5.8.3/src/51_manage_mpi/ 
> scalapack.F90:713: undefined reference to `pdsyevx_'
> > ../../src/51_manage_mpi/lib51_manage_mpip.a(lib51_manage_mpip_a- 
> scalapack.o): In function `matrix_pzgemm':
> > /global/scratch/achaudhry/abinit-5.8.3/src/51_manage_mpi/ 
> scalapack.F90:633: undefined reference to `pzgemm_'
> > ../../src/51_manage_mpi/lib51_manage_mpip.a(lib51_manage_mpip_a- 
> scalapack.o): In function `glob_loc':
> > /global/scratch/achaudhry/abinit-5.8.3/src/51_manage_mpi/ 
> scalapack.F90:381: undefined reference to `numroc_'
> > ../../src/51_manage_mpi/lib51_manage_mpip.a(lib51_manage_mpip_a- 
> scalapack.o): In function `idx_loc':
> > /global/scratch/achaudhry/abinit-5.8.3/src/51_manage_mpi/ 
> scalapack.F90:357: undefined reference to `numroc_'
> > /global/scratch/achaudhry/abinit-5.8.3/src/51_manage_mpi/ 
> scalapack.F90:359: undefined reference to `numroc_'
> > ../../src/51_manage_mpi/lib51_manage_mpip.a(lib51_manage_mpip_a- 
> scalapack.o): In function `end_scalapack':
> > /global/scratch/achaudhry/abinit-5.8.3/src/51_manage_mpi/ 
> scalapack.F90:149: undefined reference to `blacs_gridexit_'
> > ../../src/51_manage_mpi/lib51_manage_mpip.a(lib51_manage_mpip_a- 
> scalapack.o): In function `build_processor_scalapack':
> > /global/scratch/achaudhry/abinit-5.8.3/src/51_manage_mpi/ 
> scalapack.F90:83: undefined reference to `blacs_gridinfo_'
> > ../../src/51_manage_mpi/lib51_manage_mpip.a(lib51_manage_mpip_a- 
> scalapack.o): In function `build_grid_scalapack':
> > /global/scratch/achaudhry/abinit-5.8.3/src/51_manage_mpi/ 
> scalapack.F90:55: undefined reference to `blacs_gridinit_'
> > ../../src/51_manage_mpi/lib51_manage_mpip.a(lib51_manage_mpip_a- 
> scalapack.o): In function `init_scalapack':
> > /global/scratch/achaudhry/abinit-5.8.3/src/51_manage_mpi/ 
> scalapack.F90:129: undefined reference to `blacs_gridinit_'
> > /global/scratch/achaudhry/abinit-5.8.3/src/51_manage_mpi/ 
> scalapack.F90:130: undefined reference to `blacs_gridinfo_'
> > ../../src/51_manage_mpi/lib51_manage_mpip.a(lib51_manage_mpip_a- 
> scalapack.o): In function `init_matrix_scalapack':
> > /global/scratch/achaudhry/abinit-5.8.3/src/51_manage_mpi/ 
> scalapack.F90:200: undefined reference to `numroc_'
> > /global/scratch/achaudhry/abinit-5.8.3/src/51_manage_mpi/ 
> scalapack.F90:204: undefined reference to `numroc_'
> > /global/scratch/achaudhry/abinit-5.8.3/src/51_manage_mpi/ 
> scalapack.F90:208: undefined reference to `numroc_'
> > /global/scratch/achaudhry/abinit-5.8.3/src/51_manage_mpi/ 
> scalapack.F90:208: undefined reference to `numroc_'
> > /global/scratch/achaudhry/abinit-5.8.3/src/51_manage_mpi/ 
> scalapack.F90:212: undefined reference to `descinit_'
> > make[3]: *** [abinip] Error 1
> > make[3]: Leaving directory `/global/scratch/achaudhry/abinit-5.8.3/ 
> src/98_main'
> > make[2]: *** [all-recursive] Error 1
> > make[2]: Leaving directory `/global/scratch/achaudhry/abinit-5.8.3/ 
> src'
> > make[1]: *** [all-recursive] Error 1
> > make[1]: Leaving directory `/global/scratch/achaudhry/abinit-5.8.3'
> > make: *** [all] Error 2
> > ===================================================
> >
> > I have run the configure script with the following options and was  
> wondering if this correct ?
> >
> > ./configure enable_mpi=yes enable_mpi_fft=yes enable_fttw=yes  
> enable_64bit_flags=yes FC=mpif90 F77=mpif90 --enable-scalapack -- 
> enable-fftw CC=mpicc CXX=mpiCC --with-mpi-prefix="/global/software/ 
> centos-5.x86_64/modules/openmpi/1.3.3-intel/lib" --with-mpi- 
> level="2" --with-linalg-libs="-L/global/software/centos-5.x86_64/ 
> modules/mkl/10.0.4.023/lib/em64t -lmkl_intel_lp64 -lmkl_intel_thread  
> -lmkl_core -lm -liomp5 -lpthread -lmkl_lapack " --with-scalapack- 
> libs="-L/global/scratch/kmuriki/Scalapack/lib" --with-fftw-libs="/ 
> global/software/centos-5.x86_64/modules/fftw/3.1.2-intel/lib/ 
> libfftw3.la" --with-fftw-includes="-I/global/software/ 
> centos-5.x86_64/modules/fftw/3.1.2-intel/include"
> >
> > following ./configure I run the make command.
> >
> > the scalapack libraries are --->  blacsCinit_MPI-x86_64-0.a,   
> blacsF77init_MPI-x86_64-0.a,  blacs_MPI-x86_64-0.a,   
> libscalapack_x86_64.a
> >
> > thanks,
> > Anurag
> >
>
>
> -- ##############################################################
> Francois Bottin                    tel: 01 69 26 41 73
> CEA/DIF                            fax: 01 69 26 70 77
> BP 12 Bruyeres-le-Chatel        email: Francois.Bottin@cea.fr
> ##############################################################