The ABINIT Users Mailing List ( CLOSED )

[Jyh-Shyong <c00jsh00@nchc.org.tw>]

Yann Pouillon 提到:
> P.S.: I was mislead by the -x option. You're actually using ifort. 
> Please send the config.dump file.
>
> Yann.
Thanks for your help.  I am using ifort compiler, here is the configure 
options I used:

export CXXFLAGS="-O3 "
export CFLAGS="-O3 "
export FCFLAGS="-O3 "
export FC=ifort
export CC=icc
export CXX="icpc"

../configure --enable-mpi="yes" --with-mpi-prefix=/opt/mvapich2/intel  \
 --enable-tricks="yes" \
 --with-mpi-level="2" \
 --with-linalg-libs="-L/opt/intel/mkl/lib -lmkl_intel_lp64  
-lmkl_sequential -lmkl_core -lpthread -ldl -lsysfs " \
 --with-linalg-type="mkl" \
 --with-linalg-includes="-I/opt/intel/mkl/include" \
 --enable-scalapack="yes" \
 --with-scalapack-includes="-I/opt/intel/mkl/include" \
 --with-scalapack-libs="-L/opt/intel/mkl/lib/em64t -lmkl_intel_lp64 
-lmkl_intel_thread -liomp5 -lmkl_scalapack_lp64 -lmkl_lapack  -lmkl_core 
-lmkl_blacs_lp64 -lpthread" \
 --prefix=/package/chem/abinit \
 --enable-bigdft=yes \
 --with-bigdft-includes="-I/package/chem/bigdft/include/intel"\
 --with-bigdft-libs="-L/package/chem/bigdft/lib -libgdft -lpoissonsolver" \
 --enable-fftw=yes \
 --with-fftw-includes="-I/opt/fftw33/intel.mvapich2/include"\
 --with-fftw-libs="-L/opt/fftw33/intel.mvapich2/lib -lfftw3" \
 --enable-gsl=yes \
 --with-gsl-includes="-I/usr/include/gsl"\
 --with-gsl-libs="-L/usr/lib64 -lgsl"
 --enable_64bit_flags="yes"\
 --with_cc_optflags="-no-ipo -O3" \
 --with_fc_optflags="-no-ipo -O3" \
 --enable-mpi="yes" \
 --with_mpi_fc="/opt/mvapich2/intel/bin/mpif90" \
 --with_mpi_cc="/opt/mvapich2/intel/bin/mpicc" \
 --with_mpi_cxx="/opt/mvapich2/intel/bin/mpicxx




and here is file config.dump:

# Environment variables
AR="ar"
ARFLAGS="    rc"
ARFLAGS_64BITS=""
ARFLAGS_DEBUG=""
ARFLAGS_EXTRA=""
ARFLAGS_OPT=""
CC="/opt/mvapich2/intel/bin/mpicc"
CC_LDFLAGS="   "
CC_LDFLAGS_64BITS=""
CC_LDFLAGS_DEBUG=""
CC_LDFLAGS_EXTRA=""
CC_LDFLAGS_OPT=""
CC_LIBS="   "
CC_LIBS_64BITS=""
CC_LIBS_DEBUG=""
CC_LIBS_EXTRA=""
CC_LIBS_OPT=""
CFLAGS="-O3 "
CFLAGS_64BITS=""
CFLAGS_DEBUG=""
CFLAGS_EXTRA=""
CFLAGS_OPT=""
CPP="/opt/mvapich2/intel/bin/mpicc -E"
CPPFLAGS="   "
CPPFLAGS_64BITS=""
CPPFLAGS_DEBUG=""
CPPFLAGS_EXTRA=""
CPPFLAGS_OPT=""
CXX="icpc"
CXX_LDFLAGS="   "
CXX_LDFLAGS_64BITS=""
CXX_LDFLAGS_DEBUG=""
CXX_LDFLAGS_EXTRA=""
CXX_LDFLAGS_OPT=""
CXX_LIBS="   "
CXX_LIBS_DEBUG=""
CXX_LIBS_64BITS=""
CXX_LIBS_OPT=""
CXX_LIBS_EXTRA=""
CXXFLAGS="-O3 "
CXXFLAGS_64BITS=""
CXXFLAGS_DEBUG=""
CXXFLAGS_EXTRA=""
CXXFLAGS_OPT=""
DEFS="-DHAVE_CONFIG_H"
FC="/opt/mvapich2/intel/bin/mpif90"
FC_LDFLAGS="   "
FC_LDFLAGS_64BITS=""
FC_LDFLAGS_DEBUG=""
FC_LDFLAGS_EXTRA=""
FC_LDFLAGS_OPT=""
FC_LIBS="   "
FC_LIBS_64BITS=""
FC_LIBS_DEBUG=""
FC_LIBS_EXTRA=""
FC_LIBS_OPT=""
FCFLAGS="-O3 "
FCFLAGS_64BITS=""
FCFLAGS_DEBUG=""
FCFLAGS_EXTRA=""
FCFLAGS_FIXEDFORM=""
FCFLAGS_FREEFORM=""
FCFLAGS_OPT=""
LTXFLAGS=""
MDFLAGS=""
MPI_CC_LDFLAGS=""
MPI_CC_LIBS=""
MPI_CXX_LIBS=""
MPI_FC_LIBS=""
MPI_CFLAGS="-O3  "
MPI_CPPFLAGS="-DMPI=1 -DMPI2=1      -DHAVE_SCALAPACK=1"
MPI_CXX_LDFLAGS=""
MPI_CXXFLAGS="-O3  "
MPI_FC_LDFLAGS=""
MPI_FCFLAGS="-O3  "
MPI_RUNNER="/opt/mvapich2/intel/bin/mpirun"
PDFFLAGS=""

# Command-line options
enable_64bit_flags="no"
enable_all_plugins=""
enable_bigdft="yes"
enable_bindings="no"
enable_cclock="no"
enable_config_file="yes"
enable_debug="symbols"
enable_env_file="yes"
enable_error_handlers="no"
enable_etsf_io="yes"
enable_exports="no"
enable_fc_wrapper="no"
enable_fftw="yes"
enable_fftw_threads="no"
enable_fox="no"
enable_gsl="yes"
enable_gw_dpc="no"
enable_libxc="yes"
enable_macroave="yes"
enable_mpi="yes"
enable_mpi_io="no"
enable_mpi_io_buggy="no"
enable_mpi_trace="no"
enable_netcdf="yes"
enable_nightly="no"
enable_optlevel="standard"
enable_papi="no"
enable_scalapack="yes"
enable_stdin="yes"
enable_tricks="yes"
enable_wannier90="yes"
enable_xmlf90="no"
with_64bit_flags=""
with_ar_dbgflags=""
with_ar_optflags=""
with_bigdft_includes="-I/package/chem/bigdft/include/intel"
with_bigdft_libs="-L/package/chem/bigdft/lib -libgdft -lpoissonsolver"
with_config_file=""
with_cc_dbgflags=""
with_cc_ld_dbgflags=""
with_cc_ld_dbglibs=""
with_cc_ld_optflags=""
with_cc_ld_optlibs=""
with_cc_optflags=""
with_cpp_dbgflags=""
with_cpp_optflags=""
with_cxx_dbgflags=""
with_cxx_ld_dbgflags=""
with_cxx_ld_dbglibs=""
with_cxx_ld_optflags=""
with_cxx_ld_optlibs=""
with_cxx_optflags=""
with_etsf_io_includes=""
with_etsf_io_libs=""
with_fc_dbgflags=""
with_fc_ld_dbgflags=""
with_fc_ld_dbglibs=""
with_fc_ld_optflags=""
with_fc_ld_optlibs=""
with_fc_optflags=""
with_fc_vendor=""
with_fc_version=""
with_fftw_includes="-I/opt/fftw33/intel.mvapich2/include"
with_fftw_libs="-L/opt/fftw33/intel.mvapich2/lib -lfftw3"
with_fox_includes=""
with_fox_libs=""
with_gsl_includes="-I/usr/include/gsl"
with_gsl_libs="-L/usr/lib64 -lgsl"
with_libxc_includes=""
with_libxc_libs=""
with_linalg_includes="-I/opt/intel/mkl/include"
with_linalg_libs="-L/opt/intel/mkl/lib -lmkl_intel_lp64  
-lmkl_sequential -lmkl_core -lpthread -ldl -lsysfs "
with_linalg_type="mkl"
with_mpi_cppflags=""
with_mpi_cflags=""
with_mpi_cc_ldflags=""
with_mpi_cc_libs=""
with_mpi_cxxflags=""
with_mpi_cxx_ldflags=""
with_mpi_cxx_libs=""
with_mpi_fcflags=""
with_mpi_fc_ldflags=""
with_mpi_fc_libs=""
with_mpi_level="2"
with_mpi_prefix="/opt/mvapich2/intel"
with_mpi_runner=""
with_netcdf_includes=""
with_netcdf_libs=""
with_papi_includes=""
with_papi_libs=""
with_plugins_prefix=""
with_plugins_tardir=""
with_scalapack_includes="-I/opt/intel/mkl/include"
with_scalapack_libs="-L/opt/intel/mkl/lib/em64t -lmkl_intel_lp64 
-lmkl_intel_thread -liomp5 -lmkl_scalapack_lp64 -lmkl_lapack  -lmkl_core 
-lmkl_blacs_lp64 -lpthread"
with_timeout="0"
with_wannier90=""
with_wannier90_includes=""
with_wannier90_libs=""
with_xmlf90_includes=""
with_xmlf90_libs=""



Jyh-Shyong Ho