# # Generic config file for ABINIT (documented template) # # After editing this file to suit your needs, you may save it as # "~/.abinit/build/.ac" to keep these parameters as per-user # defaults. Just replace "" by the name of your machine, # excluding the domain name. # # Example: if your machine is called "myhost.mydomain", you will save # this file as "~/.abinit/build/myhost.ac". # # You may put this file at the top level of an ABINIT source tree as well, # in which case its definitIOns will apply to this particular tree only. # # Hint: If you do not know the name of your machine, just type "hostname". # # # IMPORTANT NOTES # # 1. It may happen that this file is outdated. In such a case, the best is # to refer to the command-line options of the "configure" script. To # obtain a complete list of these options, just type "./configure --help" # from the top source directory of ABINIT. # # 2. Setting CPPFLAGS, CFLAGS, CXXFLAGS, or FCFLAGS manually is not # recommended and will override any other mechanism involved in their # configuration. A gentler way to do is to use the "--with-*-optflags" # command-line options of the "configure" script. See below for details. # # 3. Do not forget to remove the leading "#" on a line when you customize # an option. # # ---------------------------------------------------------------------------- # # Global build options # # ---------------------------------------------------------------------------- # # Enable 64-bit compiler flags (default is no) # # Note: when necessary, fine-grained tuning may be achieved by setting # the CPPFLAGS_64BITS, CFLAGS_64BITS, CXXFLAGS_64BITS, and # FCFLAGS_64BITS variables manually. # ##WARNING## enable_64bit_flags="yes" # Enable debug mode (default is yes) # # Allowed values: # # * no : strip debugging symbols # * yes : keep debugging symbols and allow for user-defined flags # * enhanced : disable optimizations and debug verbosely # * paranoid : enhanced debugging with additional warnings # * naughty : paranoid debugging with array bound checks # # Levels other than no and yes are "profile mode" levels in which # user-defined flags are overriden and optimizations disabled (see # below) # # Note: debug levels are incremental, i.e. the flags of one level are # appended to those of the previous ones # #enable_debug="yes" # Enable compiler hints (default is yes) # # Allowed values: # # * no : do not apply any hint # * yes : apply all available hints # #enable_hints="no" # Select optimization level whenever possible (default is standard, # except when debugging is in profile mode - see above - in which case # optimizations are turned off) # # Supported levels: # # * no : disable optimizations # * yes : enable optimizations with user-defined flags # * safe : build slow and very reliable code # * standard : build fast and reliable code # * aggressive : build very fast code, regardless of reliability # # Levels other than no and yes are "profile mode" levels in which # user-defined flags are overriden # # Note: # # * this option is ignored when debugging is in profile mode # ##WARNING## enable_optim="yes" # Where to install ABINIT (default is /usr/local) # #prefix="${HOME}/hpc" # ---------------------------------------------------------------------------- # # C support # # ---------------------------------------------------------------------------- # # C preprocessor (should not be set in most cases) # #CPP="/usr/bin/cpp" # C preprocessor additional custom flags # #CPPFLAGS_EXTRA="-P" # Forced C preprocessor flags # Note: will override build-system configuration - USE AT YOUR OWN RISKS! # #CPPFLAGS="-P" # ------------------------------ # # C compiler # CC="openmpicc" #CC="gcc-mp-4.3" #CC="/opt/openMPIintel/bin/mpicc" # C compiler additional custom flags # ##WARNING## CFLAGS_EXTRA="-O3" # Forced C compiler flags # Note: will override build-system configuration - USE AT YOUR OWN RISKS! # #CFLAGS="-O2" # C linker additional custom flags # #CC_LDFLAGS_EXTRA="-Bstatic" # Forced C linker flags # Note: will override build-system configuration - USE AT YOUR OWN RISKS! # #CC_LDFLAGS="-Bstatic" # C linker additional custom libraries # #CC_LIBS_EXTRA="-lrt" # Forced C linker libraries # Note: will override build-system configuration - USE AT YOUR OWN RISKS! # #CC_LIBS="-lrt" # ---------------------------------------------------------------------------- # # C++ support # # ---------------------------------------------------------------------------- # # Note: the XPP* environment variables will likely have no effect # C++ preprocessor (should not be set in most cases) # #XPP="/usr/bin/cpp" # C++ preprocessor additional custom flags # #XPPFLAGS_EXTRA="-P" # Forced C++ preprocessor flags # Note: will override build-system configuration - USE AT YOUR OWN RISKS! # #XPPFLAGS="-P" # ------------------------------ # # C++ compiler # CXX="openmpic++" #CXX="g++-mp-4.3" #CXX="/opt/openMPIintel/bin/mpic++" # C++ compiler custom flags # ##WARNING## CXXFLAGS_EXTRA="-O3" # Forced C++ compiler flags # Note: will override build-system configuration - USE AT YOUR OWN RISKS! # #CXXFLAGS="-O2" # C++ linker additional custom flags # #CXX_LDFLAGS_EXTRA="-Bstatic" # Forced C++ linker flags # Note: will override build-system configuration - USE AT YOUR OWN RISKS! # #CXX_LDFLAGS="-Bstatic" # C++ linker additional custom libraries # #CXX_LIBS_EXTRA="-lblitz" # Forced C++ linker libraries # Note: will override build-system configuration - USE AT YOUR OWN RISKS! # #CXX_LIBS="-lblitz" # ---------------------------------------------------------------------------- # # Fortran support # # ---------------------------------------------------------------------------- # # Fortran preprocessor (should not be set in most cases) # #FPP="/usr/local/bin/fpp" # Fortran preprocessor additional custom flags # #FPPFLAGS_EXTRA="-P" # Forced Fortran preprocessor flags # Note: will override build-system configuration - USE AT YOUR OWN RISKS! # #FPPFLAGS="-P" # ------------------------------ # # Fortran compiler # FC="openmpif90" #FC="gfortran-mp-4.3" #FC="/opt/openMPIintel/bin/mpif90" # Fortran compiler additional custom flags # FCFLAGS_EXTRA="-O3" # Forced Fortran compiler flags # Note: will override build-system configuration - USE AT YOUR OWN RISKS! # #FCFLAGS="-O2" # Fortran linker custom flags # #FC_LDFLAGS_EXTRA="-Wl,-search_paths_first" # Forced Fortran linker flags # Note: will override build-system configuration - USE AT YOUR OWN RISKS! # #FC_LDFLAGS="-Bstatic" # Fortran linker additional custom libraries # #FC_LIBS_EXTRA="-lsvml" # Forced Fortran linker libraries # Note: will override build-system configuration - USE AT YOUR OWN RISKS! # #FC_LIBS="-lsvml" # ------------------------------ # # Use C clock instead of Fortran clock for timings (default is no) # #enable_cclock="yes" # Wrap Fortran compiler calls (default is auto-detected) # Combine this option with enable_debug="yes" to keep preprocessed source # files (they are removed by default, except if their build fails) # #enable_fc_wrapper="yes" # Choose whether to read file lists from standard input or "ab.files" # (default is yes = standard input) # #enable_stdin="no" # ---------------------------------------------------------------------------- # # Build customization # # ---------------------------------------------------------------------------- # # Enable the build of macroave (default is yes) # #enable_macroave="no" # Set per-directory Fortran optimizations (useful when a Fortran compiler # crashes during the build) # # Note: this option is not available through the command line # #fcflags_opt_95_drive="-O0" # ---------------------------------------------------------------------------- # # Libraries and linking # # ---------------------------------------------------------------------------- # # Set archiver name # #AR="xiar" # Archiver additional custom flags # #ARFLAGS_EXTRA="-X 64" # Forced archiver flags # Note: will override build-system configuration - USE AT YOUR OWN RISKS! # #ARFLAGS="-X 32_64" # ---------------------------------------------------------------------------- # # MPI support # # ---------------------------------------------------------------------------- # # Determine whether to build parallel code (default is unset) # # * enable_mpi=unset : let the configure script auto-detect MPI support # * enable_mpi=no : disable MPI support (bypassing autodetection) # * enable_mpi=yes : enable MPI support (bypassing autodetection) # # If left unset, the build system will take all appropriate decisions by # itself, and MPI will be enabled only if the build environment supports # it # enable_mpi="yes" # Activate parallel I/O (default is no) # WARNING: this feature is still under development enable_mpi_io="yes" # Activate untested features of parallel I/O (default is no) # WARNING: USE AT YOUR OWN RISKS! #enable_mpi_io_test="yes" # Activate MPI time tracing (default is no) # WARNING: this feature is still under development #enable_mpi_trace="yes" # Include flags for the MPI library (default is unset) # #with_mpi_includes="-I/usr/local/include" # Set MPI standard level (default is auto-detected) # Note: usually 1 for MPICH or LAM, 2 for OpenMPI # # Supported levels: # # * 1 : use 'mpif.h' header # * 2 : use mpi Fortran module # #with_mpi_level="2" # Link flags for the MPI library (default is unset) # #with_mpi_libs="-L/usr/local/lib -lmpi" # Convenience option: try to set MPI parameters by looking into the # specified directory (default is unset) # # Note 1: the build system expects to find subdirectories named bin/, lib/, # include/ under the prefix # # Note 2: this option is mutually exclusive with the other with_mpi_* # options # #with_mpi_prefix="/opt/local/openmpi-gcc43_m64" # Set MPI runner for tests (default is unset) # Note: replaces the former with_mpi_runner option # #MPI_RUNNER="/usr/local/bin/mpiexec" # Set serial runner for tests (default is unset) # Note: this option has no effect yet # #SERIAL_RUNNER="/usr/local/bin/srun" # ---------------------------------------------------------------------------- # # GPU support # # ---------------------------------------------------------------------------- # # Enable GPU library support (default is no) # Requirement: go through README.GPU before doing anything # Note: this is highly experimental - USE AT YOUR OWN RISKS! # #enable_gpu="yes" # Flavor of the GPU library to use (default is cuda-single) # # Supported libraries: # # * cuda-single : Cuda with single-precision arithmetic # * cuda-double : Cuda with double-precision arithmetic # #with_gpu_flavor="cuda-double" # Include flags for the GPU library (default is unset) # #with_gpu_includes="-I/usr/local/include/gsl" # Link flags for the GPU library (default is unset) # #with_gpu_libs="-L/usr/local/cuda/lib64 -lcublas -lcufft -lcudart" # Convenience option: try to set GPU parameters by looking into the # specified directory (default is unset) # # Note 1: the build system expects to find subdirectories named bin/, lib/, # include/ under the prefix # # Note 2: this option is mutually exclusive with the other with_gpu_* # options # #with_gpu_prefix="/usr/local/cuda" # ------------------------------ # # # The following options are used to build GPU code # # GPU C preprocessor flags (default is unset) # #with_gpu_cppflags="" # GPU C compiler flags (default is unset) # #with_gpu_cflags="" # GPU C linker flags (default is unset) # #with_gpu_ldflags="" # ---------------------------------------------------------------------------- # # Timer library support # # ---------------------------------------------------------------------------- # # Enable external timer library support (default is no) # #enable_timer="yes" # Flavor of the timer library to use (default is papi) # # Supported libraries: # # * abinit # * gptl (not implemented) # * papi # #with_timer_flavor="papi" # Include flags for the timer library (default is unset) # #with_timer_includes="-I/usr/local/include/papi" # Link flags for the timer library (default is unset) # #with_timer_libs="-L/usr/local/lib/papi -lpapi" # ---------------------------------------------------------------------------- # # Transferable I/O (TRIO) support # # ---------------------------------------------------------------------------- # # Enable transferable I/O library support (default is no) # By transferable I/O (TRIO), we mean that the files produced by Abinit # will be transferable seamlessly to other computers and codes # Note: this is highly experimental - USE AT YOUR OWN RISKS! # #enable_trio="yes" # Flavor of transferable I/O library to support (default is netcdf) # # Supported libraries (aka TRIO: FoX, HDF, NetCDF): # # * etsf : ETSF_IO file format (NetCDF-based) # * fox : XML I/O with Fortran # * hdf : HDF file format # * netcdf : NetCDF file format # # You may specify any combination, using '+' as a separator # #with_trio_flavor="etsf" # Include flags for the transferable I/O library (default is unset) # #with_trio_includes="-I/usr/local/include" # Link flags for the transferable I/O library (default is unset) # #with_trio_libs="-L/usr/local/lib -letsf_io" # ---------------------------------------------------------------------------- # # FFT support # # ---------------------------------------------------------------------------- # # Enable external FFT library support (default is no) # Note: by default, Abinit will use the internal Goedecker FFT library # Note: this is highly experimental - USE AT YOUR OWN RISKS! # #enable_fft="yes" # Flavor of FFT library to support (default is fftw3) # # Supported libraries: # # * fftw2 # * fftw2-threads # * fftw3 # * fftw3-mkl # * fftw3-threads # #with_fft_flavor="fftw3" # Include flags for the FFT library (default is unset) # #with_fft_includes="-I/opt/local/include" # Link flags for the FFT library (default is unset) # #with_fft_libs="-L/opt/local/lib -lfftw3" # ---------------------------------------------------------------------------- # # Linear algebra support # # ---------------------------------------------------------------------------- # # Enable external linear algebra support (default is yes) # enable_linalg="no" # Include flags for the external linear algebra libraries # #with_linalg_includes="-I/opt/local/include/atlas" # Link flags for the external linear algebra libraries (default is unset) # # Note: internal versions will be built if left unset. # #with_linalg_libs="-L/opt/local/lib -libatlas -libcblas -libf77blas -libptcblas -libptf77blas" # Flavor of linear algebra libraries to use (default is netlib) # # Supported libraries: # # * acml (not implemented) # * asl (not implemented) # * atlas (untested) # * cxml (not implemented) # * essl # * mkl (not implemented) # * mlib (not implemented) # * netlib # * sgimath (not implemented) # * sunperf (not implemented) # #with_linalg_flavor="atlas" # Enable SCALapack support (default is no) # #enable_scalapack="yes" # Note: the include and link flags for SCALapack have to be specified # with those of BLAS and LAPACK # ---------------------------------------------------------------------------- # # Mathematical library support # # ---------------------------------------------------------------------------- # # Enable external math library support (default is no) # #enable_math="yes" # Flavor of the math library to use (default is gsl) # # Supported libraries: # # * gsl # * mlib # #with_math_flavor="gsl" # Include flags for the math library (default is unset) # #with_math_includes="-I/opt/local/include/gsl" # Link flags for the math library (default is unset) # #with_math_libs="-L/opt/local/lib -lgsl" # ---------------------------------------------------------------------------- # # DFT library support # # ---------------------------------------------------------------------------- # # Enable external DFT library support (default is no) # #enable_dft="no" # Flavor of the DFT library to use (default is bigdft+libxc+wannier90) # # Supported libraries: # # * bigdft : wavelets # * libxc : exchange-correlation functionals # * wannier90 : Wannier functions # #with_dft_flavor="libxc" # Include flags for the math library (default is unset) # #with_dft_includes="-I/usr/local/include/dft" # Link flags for the math library (default is unset) # #with_dft_libs="-L/usr/local/lib -lxc" # ---------------------------------------------------------------------------- # # Plug-ins # # ---------------------------------------------------------------------------- # # # IMPORTANT NOTE: the source tarballs of plug-ins are downloaded from # internet into ~/.abinit/tarballs # # Look for the plug-in components in /bin, /include # and /lib (default is unset) # #with_plugins_prefix="/opt/etsf/abinit-plugins" # Set local repository where to look for plug-in tarballs (default is # ~/.abinit/tarballs) # #with_plugins_tardir="/opt/etsf/abinit-plugins/tarballs" # ------------------------------ # # Enable BigDFT support (default is yes) # #enable_bigdft="no" # Include flags for the BigDFT library (default is unset) # #with_bigdft_includes="-I/usr/local/include/bigdft" # Link flags for the BigDFT library (default is unset) # #with_bigdft_libs="-L/usr/local/lib/bigdft -lbigdft -lpoissonsolver" # ------------------------------ # # Enable ETSF_IO library support (default is yes) # #enable_etsf_io="no" # Include flags for the ETSF_IO library (default is unset) # #with_etsf_io_includes="-I/opt/etsf/include" # Link flags for the ETSF_IO library (default is unset) # #with_etsf_io_libs="-L/opt/etsf/lib -letsf_io" # ------------------------------ # # Enable FoX support (default is no) # #enable_fox="no" # Include flags for the FoX library (default is unset) # #with_fox_includes="-I/usr/local/include/fox" # Link flags for the FoX library (default is unset) # #with_fox_libs="-L/usr/local/lib/fox -lFoX_wxml -lFoX_wcml -lFoX_utils -lFoX_sax -lFoX_common -lfsys" # ------------------------------ # # Enable Nanoquanta/LibXC library support (default is yes) # enable_libxc="no" # Include flags for the Nanoquanta/LibXC library (default is unset) # #with_libxc_includes="-I/opt/etsf/include" # Link flags for the Nanoquanta/LibXC library (default is unset) # #with_libxc_libs="-L/opt/etsf/lib -llibxc" # ------------------------------ # # Enable NetCDF support (default is yes) # enable_netcdf="no" # Include flags for the NetCDF library (default is unset) #with_netcdf_includes="-I/opt/local/include" # Link flags for the NetCDF library (default is unset) # #with_netcdf_libs="-L/opt/local/lib -libnetcdf -libnetcdf_c++" # ------------------------------ # # Enable Wannier90 support (default is yes) # #enable_wannier90="no" # Full path for the Wannier90 binary (default is unset) # #with_wannier90="/usr/local/bin/wannier90" # Include flags for the Wannier90 library (default is unset) # #with_wannier90_includes="-I/usr/local/include/wannier90" # Link flags for the Wannier90 library (default is unset) # #with_wannier90_libs="-L${HOME}/lib/wannier90 -lwannier90" # ---------------------------------------------------------------------------- # # Developer options # # ---------------------------------------------------------------------------- # # Note: all the following options are disabled by default # (i.e. they have the complementary values to those displayed) # Enable bindings (caliste) # #enable_bindings="yes" # Enable BSE unpacking (gmatteo) # #enable_bse_unpacked="yes" # Enable CLib (gmatteo) # #enable_clib="yes" # Enable exports (pouillon) # #enable_exports="yes" # Enable GW calculations with cut-offs (gmatteo) # #enable_gw_cutoff="yes" # Enable double precision for GW calculations (gmatteo) # ##WARNING!!## enable_gw_dpc="yes" # Enable optimal GW calculations (gmatteo) # #enable_gw_optimal="yes" # Enable wrapper for GW calculations (gmatteo) # #enable_gw_wrapper="yes" # Enable Symmetric Multi-Processing (SMP) # # Note: this currently only activates OpenMP # #enable_smp="yes" # ---------------------------------------------------------------------------- # # Maintainer options # # ---------------------------------------------------------------------------- # # Activate support for all plug-ins (default is unset) # # Warning: setting this option to "no" will disable plug-in support # #enable_all_plugins="yes" # Activate maintainer checks (default is no) # #enable_maintainer_checks="no" # Activate test timeout support (default is no) # ##WARNING## #enable_test_timeout="yes" # Set timeout for automatic tests (default is 900) # # Note: this option requires test timeout to be activated # #with_test_timeout="1200" # Fortran compiler vendor to be used by the build system (default is unset) # # Note: do not use if you don't know what it is about # #with_fc_vendor="dummy" # Fortran compiler version to be used by the build system (default is unset) # # Note: do not use if you don't know what it is about # #with_fc_version="0.0" # ---------------------------------------------------------------------------- # # Documentation options # # ---------------------------------------------------------------------------- # # Markdown flags # #MDFLAGS="" # LaTeX flags # #LTXFLAGS="" # DviPDF flags # #PDFFLAGS="" # ---------------------------------------------------------------------------- # # Advanced GPU options (experts only) # # ---------------------------------------------------------------------------- # # DO NOT EDIT THIS SECTION UNLESS YOU *TRULY* KNOW WHAT YOU ARE DOING! # In any case, the outcome of setting the following options is highly # impredictible # nVidia C compiler (should not be set) # #NVCC="/usr/local/cuda/bin/nvcc" # Forced nVidia C compiler preprocessing flags (should not be set) # #NVCC_CPPFLAGS="-DHAVE_CUDA_SDK" # Forced nVidia C compiler flags (should not be set) # #NVCC_CFLAGS="" # Forced nVidia linker flags (should not be set) # #NVCC_LDFLAGS="" # Forced nVidia linker libraries (should not be set) # #NVCC_LIBS=""