INSTALL

Instructions for installing TOSCAM

You will need to supply:
 - BLAS and LAPACK libraries
 - a fortran compiler (set up for MPI if compiling a parallel version)
 - C and C++ compilers

You will need to decide if you would like to use the hybrid OpenMP/MPI
parallelism, in which case OpenMP will need to be enabled for your compiler

1) If there is a configuration file already present in the config folder which 
   is set up for your HPC system, then you will want to use it, otherwise you 
   may want to create one by making a copy of an existing one for a system 
   which is similar.

   The build system will by default use the flags defined in 
   config/conf.default. However you may use any file by defining the variable 
   $(ARCH) on the make command line: make onetep ARCH=xxx

2) The build system is designed to work with GNU make and may not work with 
   other versions. Compiled objects are stored in obj directories and the 
   final binaries in bin.

3) Edit (or create) the relevant file in the config directory. This might look 
   something like:

      # TOSCAM configuration file

      F90       = mpifort
      FFLAGS    = -O1 -qopenmp
      MKL       = -mkl
      CCOMPL    = mpicc
      CFLAGS    = -O1
      C++       = mpicpc
      CXXFLAGS  = -O1
      RANLIB    = ranlib

  a) F90 is simply the Fortran compiler to be used.
  b) FFLAGS are the default compiler flags, including preprocessor directives. 
     To enable OpenMP, you will need the appropriate directive for your 
     compiler, eg: 
        -qopenmp for ifort
        -fopenmp for gfortran
        -openmp for nagfor
  c) MKL must point to the BLAS and LAPACK libraries
  d) CCOMPL is the C compiler to use
  e) CFLAGS are the C flags to use
  f) C++ is the C++ compiler to use
  g) CXXFLAGS are the C++ flags to use
  h) RANLIB is the local installation of ranlib

4) Running make with no target in the base directory lists the available 
   options. The normal target is 'toscam' but there are also options for 
   step-by-step compilation of the libraries and solver.
   
5) Finally, add /path/to/toscam/bin and /path/to/toscam/utils to your $PATH, and set $ONETEP to be your ONETEP binary.

TOSCAM Developers
Last updated: 10 April 2019