Available on: Windows macOS GNU/Linux Simply Fortran includes the Linear Algebra Package (LAPACK) and Basic Linear Algebra Subprograms (BLAS) libraries and routines with every installation. Although the code is in C, the internals behave like Fortran with. The -lctmg library may not be needed. The C version of LAPACK, CLAPACK, which is produced automatically from the Fortran sources by the f2c translator, is also available, allowing C code to be linked like this: cc -o ccode ccode.c -L/usr/local/lib -lclapack -lcblas -lctmg -lf2c.Also runs on non-Intel x86-compatible processors. ) is optimized for performance on Intel processors. 1 Installation of octopus package from MacPortsMath Kernel Library (.2 Installing the GNU compilers and toolsWe recommend gfortran this is a free, open source, F95 compiler. IntelĀ® oneAPI Math Kernel Library. Usage and helps you perform multiple tasks related to programming with. IntelĀ® oneAPI Math Kernel Library.
![]() For development, the automake, autoconf, and libtool (for libxc) ports are needed too.You may optionally install ports gd2, netcdf-fortran, sparskit, etsf_io, and an MPI implementation (mpich or openmpi).If you want to build them by hand for some reason, you could continue as below. If you like, you can also try the ports atlas, openBLAS, or openBLAS-devel, which possibly will give better performance, but can take a long time to install. For each, to run its testsuite then do install afterward if it succeeds.)For BLAS and LAPACK, the easiest is to install the very small port veclibfort, which is an interface to the built-in optimized Accelerate framework. (If you like, you can first run sudo port test. Libxc is available in the "libxc" port. Best printerscanner for macSave the makefile and type make. Then edit makefile and set F77=gfortran-mp-11. Then type./configure -prefix=$HOME -with-netcdf-module-path=$HOME/include -with-netcdf-ldflags="-L$HOME/lib -lnetcdf" -with-moduledir=$HOME/includeGet SPARSKIT2, untar it and cd to the directory where you untared it. Lapack For Fortran On Full Path ToConfigure as above with the addition of -enable-mpi.If you want to build your own versions of these libraries instead of using macports, see instructions below.Get mpich2, untar it and cd to the directory where you untared it. Then remember that you need to use the 'MPI' compilers, e.g export CC=`which mpicc-mpich-mp`You need to specify the full path to these compiler wrappers, otherwise octopus will use the system mpicc and mpif90, which will not work. Start by exporting the same environment variables as in the serial case. Install port mpich-default or openmpi-default. It is relatively straightforward. Then type./configure CPPFLAGS='-DpgiFortran' -disable-cxx -prefix=$HOMEYou can make check just to confirm that everything went OK.Now you need to tell octopus' configure script about all the libraries you have just compiled./configure -prefix=$HOME -enable-gdlib -disable-mpi -with-netcdf-prefix=$HOME -with-sparskit=$HOME/lib/libskit.a -with-etsf-io-prefix=$HOME -with-blas=-lveclibfort -with-fft-lib="-L$HOME/lib -lfftw3"If you want to use all of your cores/cpus when running octopus, then you need to compile a parallel version of it. ![]()
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