ABINIT Discussion Forums

Dear all
I'm trying to compile abinit-7.6.3 with the supporting levmar library on Rock_clusters-6.1.1/centos6.5/linux_x86_64. The compilers are as follows.
$ gcc --version
gcc (GCC) 4.4.7 20120313 (Red Hat 4.4.7-4)
$ gfortran --version
GNU Fortran (GCC) 4.4.7 20120313 (Red Hat 4.4.7-4)
$ mpicc --version
gcc (GCC) 4.4.7 20120313 (Red Hat 4.4.7-4)
$ mpif90 --version
GNU Fortran (GCC) 4.4.7 20120313 (Red Hat 4.4.7-4)
$ mpirun --version
mpirun (Open MPI) 1.6.2

In the configure step, I used

$ ../abinit-7.6.3/configure --with-config-file=./build.ac --prefix=/export/home/thanusit/apps/gcc-4.4.7/abinit/7.6.3_try_levmar.

The details of build.ac is listed below. The configure passed (config.log is attached) but make failed with the error:

../../src/70_gw/lib70_gw.a(m_model_screening.o): In function `__m_model_screening_MOD_sequential_fitting':
/state/partition1/home/thanusit/src_build/abinit-7.6.3_build_dir_gcc-4.4.7_try_levmar/src/70_gw/../../../abinit-7.6.3/src/70_gw/m_model_screening.F90:479: undefined reference to `dfit_re_and_im_screening_'
collect2: ld returned 1 exit status.
(please see ==make's errors== below for more detais).

However, if with_algo_flavor="levmar" and the associating "with_algo_incs" and "with_algo_libs" flags were commented out, the make was succesful. This suggests that the other libraries are good and that the error has something to do with the attemp to use the levmar library. The levmar libray was installed via rpm using:levmar-devel-2.5-8.fc19.x86_64.rpm and levmar-2.5-8.fc19.x86_64.rpm.

I dont know what I'm missing. Is the installed levmar library the right one for abinit? Is the gcc too old? Any suggestion would be greatly appreciated.

Best Regards,
Thanusit

==vi build.ac==
#enable_fallbacks="no"
enable_exports="yes"
enable_pkg_check="yes"
enable_64bit_flags="yes"
enable_gw_dpc="yes"
enable_mpi="yes"
enable_mpi_io="yes"
with_mpi_prefix="/opt/openmpi"
with_trio_flavor="netcdf+etsf_io+fox"
with_netcdf_incs="-I/usr/include -I/usr/lib64/gfortran/modules"
with_netcdf_libs="-L/usr/lib64 -lnetcdf -lnetcdff"
with_fft_flavor="fftw3"
with_fft_incs="-I/usr/include"
with_fft_libs="-L/usr/lib64 -lfftw3 -lfftw3f"
with_linalg_flavor="atlas"
with_linalg_incs="-I/usr/include"
with_linalg_libs="-L/usr/lib64/atlas -llapack -lf77blas -lcblas -latlas"
with_algo_flavor="levmar"
with_algo_incs="-I/usr/include"
with_algo_libs="-L/usr/lib64 -llevmar"
with_math_flavor="gsl"
with_math_incs="-I/usr/include"
with_math_libs="-L/usr/lib64 -lgsl -lgslcblas -lm"
with_dft_flavor="atompaw+bigdft+libxc+wannier90"
========================================================

===make's errors====
...
Making all in 98_main
make[3]: Entering directory `/state/partition1/home/thanusit/src_build/abinit-7.6.3_build_dir_gcc-4.4.7_try_levmar/src/98_main'
/opt/openmpi/bin/mpif90 -m64 -DHAVE_CONFIG_H -I. -I../../../abinit-7.6.3/src/98_main -I../.. -I../../src/incs -I../../../abinit-7.6.3/src/incs -I/state/partition1/home/thanusit/src_build/abinit-7.6.3_build_dir_gcc-4.4.7_try_levmar/fallbacks/exports/include -I/state/partition1/home/thanusit/src_build/abinit-7.6.3_build_dir_gcc-4.4.7_try_levmar/fallbacks/exports/include -I/state/partition1/home/thanusit/src_build/abinit-7.6.3_build_dir_gcc-4.4.7_try_levmar/fallbacks/exports/include -I/usr/include -I/usr/lib64/gfortran/modules -I/state/partition1/home/thanusit/src_build/abinit-7.6.3_build_dir_gcc-4.4.7_try_levmar/fallbacks/exports/include -I/state/partition1/home/thanusit/src_build/abinit-7.6.3_build_dir_gcc-4.4.7_try_levmar/fallbacks/exports/include -I/usr/include -I/usr/include -I/usr/include -I/usr/include -ffree-form -J/state/partition1/home/thanusit/src_build/abinit-7.6.3_build_dir_gcc-4.4.7_try_levmar/src/mods -O2 -mtune=native -march=native -m64 -g -ffree-line-length-none -fPIC -m64 -g -ffree-line-length-none -fPIC -c -o abinit-abinit.o `test -f 'abinit.F90' || echo '../../../abinit-7.6.3/src/98_main/'`abinit.F90
/opt/openmpi/bin/mpif90 -m64 -ffree-form -J/state/partition1/home/thanusit/src_build/abinit-7.6.3_build_dir_gcc-4.4.7_try_levmar/src/mods -O2 -mtune=native -march=native -m64 -g -ffree-line-length-none -fPIC -m64 -g -ffree-line-length-none -fPIC -o abinit abinit-abinit.o ../../src/95_drive/lib95_drive.a ../../src/79_seqpar_mpi/lib79_seqpar_mpi.a ../../src/77_ddb/lib77_ddb.a ../../src/77_suscep/lib77_suscep.a ../../src/72_response/lib72_response.a ../../src/71_bse/lib71_bse.a ../../src/70_gw/lib70_gw.a ../../src/69_wfdesc/lib69_wfdesc.a ../../src/68_dmft/lib68_dmft.a ../../src/68_recursion/lib68_recursion.a ../../src/68_rsprc/lib68_rsprc.a ../../src/67_common/lib67_common.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/64_atompaw/lib64_atompaw.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/62_ctqmc/lib62_ctqmc.a ../../src/61_ionetcdf/lib61_ionetcdf.a ../../src/57_iovars/lib57_iovars.a ../../src/57_iopsp_parser/lib57_iopsp_parser.a ../../src/56_recipspace/lib56_recipspace.a ../../src/56_xc/lib56_xc.a ../../src/56_mixing/lib56_mixing.a ../../src/56_io_mpi/lib56_io_mpi.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_noabirule.a ../../src/51_manage_mpi/lib51_manage_mpi.a ../../src/49_gw_toolbox_oop/lib49_gw_toolbox_oop.a ../../src/47_xml/lib47_xml.a ../../src/45_geomoptim/lib45_geomoptim.a ../../src/44_abitypes_defs/lib44_abitypes_defs.a ../../src/43_wvl_wrappers/lib43_wvl_wrappers.a ../../src/43_ptgroups/lib43_ptgroups.a ../../src/42_parser/lib42_parser.a ../../src/42_nlstrain/lib42_nlstrain.a ../../src/42_libpaw/lib42_libpaw.a ../../src/41_xc_lowlevel/lib41_xc_lowlevel.a ../../src/41_geometry/lib41_geometry.a ../../src/32_util/lib32_util.a ../../src/28_numeric_noabirule/lib28_numeric_noabirule.a ../../src/27_toolbox_oop/lib27_toolbox_oop.a ../../src/21_psiesta_noabirule/lib21_psiesta_noabirule.a ../../src/18_timing/lib18_timing.a ../../src/16_hideleave/lib16_hideleave.a ../../src/14_hidewrite/lib14_hidewrite.a ../../src/12_hide_mpi/lib12_hide_mpi.a ../../src/11_qespresso_ext/lib11_qespresso_ext.a ../../src/11_memory_mpi/lib11_memory_mpi.a ../../src/10_defs/lib10_defs.a ../../src/01_linalg_ext/lib01_linalg_ext.a ../../src/01_interfaces_ext/lib01_interfaces_ext.a ../../src/01_gsl_ext/lib01_gsl_ext.a -L/state/partition1/home/thanusit/src_build/abinit-7.6.3_build_dir_gcc-4.4.7_try_levmar/fallbacks/exports/lib -lwannier90 -L/state/partition1/home/thanusit/src_build/abinit-7.6.3_build_dir_gcc-4.4.7_try_levmar/fallbacks/exports/lib -lbigdft -ldft_common -labinit -L/state/partition1/home/thanusit/src_build/abinit-7.6.3_build_dir_gcc-4.4.7_try_levmar/fallbacks/exports/lib -letsf_io_low_level -letsf_io_utils -letsf_io -L/usr/lib64 -lnetcdf -lnetcdff -L/state/partition1/home/thanusit/src_build/abinit-7.6.3_build_dir_gcc-4.4.7_try_levmar/fallbacks/exports/lib -lxc -L/state/partition1/home/thanusit/src_build/abinit-7.6.3_build_dir_gcc-4.4.7_try_levmar/fallbacks/exports/lib -lFoX_sax -lFoX_utils -lFoX_fsys -lFoX_common -L/usr/lib64 -lfftw3 -lfftw3f -L/usr/lib64 -lgsl -lgslcblas -lm -L/usr/lib64 -llevmar -L/usr/lib64/atlas -llapack -lf77blas -lcblas -latlas -lrt -L/opt/openmpi/lib -L/usr/lib/gcc/x86_64-redhat-linux/4.4.7 -L/usr/lib/gcc/x86_64-redhat-linux/4.4.7/../../../../lib64 -L/lib/../lib64 -L/usr/lib/../lib64 -L/usr/lib/gcc/x86_64-redhat-linux/4.4.7/../../.. -lmpi_f90 -lmpi_f77 -lmpi -libverbs -ldat -lrt -lnsl -lutil -lgfortranbegin -lgfortran -lm -ldl -lpthread -L/opt/openmpi/lib -L/usr/lib/gcc/x86_64-redhat-linux/4.4.7 -L/usr/lib/gcc/x86_64-redhat-linux/4.4.7/../../../../lib64 -L/lib/../lib64 -L/usr/lib/../lib64 -L/usr/lib/gcc/x86_64-redhat-linux/4.4.7/../../.. -lmpi_f90 -lmpi_f77 -lmpi -libverbs -ldat -lrt -lnsl -lutil -lgfortranbegin -lgfortran -lm -ldl -lpthread
../../src/70_gw/lib70_gw.a(m_model_screening.o): In function `__m_model_screening_MOD_sequential_fitting':
/state/partition1/home/thanusit/src_build/abinit-7.6.3_build_dir_gcc-4.4.7_try_levmar/src/70_gw/../../../abinit-7.6.3/src/70_gw/m_model_screening.F90:479: undefined reference to `dfit_re_and_im_screening_'
collect2: ld returned 1 exit status
make[3]: *** [abinit] Error 1
make[3]: Leaving directory `/state/partition1/home/thanusit/src_build/abinit-7.6.3_build_dir_gcc-4.4.7_try_levmar/src/98_main'
make[2]: *** [all-recursive] Error 1
make[2]: Leaving directory `/state/partition1/home/thanusit/src_build/abinit-7.6.3_build_dir_gcc-4.4.7_try_levmar/src'
make[1]: *** [all-recursive] Error 1
make[1]: Leaving directory `/state/partition1/home/thanusit/src_build/abinit-7.6.3_build_dir_gcc-4.4.7_try_levmar'
make: *** [all] Error 2
=============================================================================

hi,

you must add in your build.ac file :




jmb

Dear jmb
Thank you for your suggestion. The flag enable_clib="yes" did fix the above error. However, make still got a hiccup with another error:
------------------------------------------------------------------------------------
../../../abinit-7.6.3/src/98_main/mrgscr.F90:2313.15:

if (is_scr/=.true.) then
1
Error: Logicals at (1) must be compared with .neqv. instead of /=
make[3]: *** [mrgscr-mrgscr.o] Error 1.
------------------------------------------------------------------------------------

As suggested in the error messege, I tried to fix this new error by making a slight modification to ../src/98_main/mrgscr.F90, e.g.
by replacing "if (is_scr/=.true.) then" with "if (is_scr.neqv..true.) then", and the trick worked. "make" was successful. "make tests" were all succesful and "./runtests.py fast" gave:
---------------------------------------------------------------------------------------------------
Test suite completed in 27.24 s (average time for test = 2.35 s, stdev = 2.20 s)
failed: 0, succeeded: 10, passed: 1, skipped: 0, disabled: 0
Suite failed passed succeeded skipped disabled run_etime tot_etime
fast 0 1 10 0 0 25.81 26.89
--------------------------------------------------------------------------------------------------

I'm no developer but hope that is a proper way of resolving it.

Best regards,
Thanusit

sorry Thanusit,

I had the same problem and I forgot to mention it on my last post !
the suggestion is correct : fix on the development branch…

jmb