The ABINIT Users Mailing List ( CLOSED )

[Anurag Chaudhry <anuragchaudhry@yahoo.co.uk>]

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
>


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