The ABINIT Users Mailing List ( CLOSED )

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

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