Installation

CARACAL consists of pure Fortran code and thus is quite easy to install.

Prerequisites

All you need is:

• A Fortran compiler (gfortran or ifort)
• BLAS and LAPACK linear algebra libraries
• FFTW3 Fourier transform libraries
• Some of the programs (evbopt and rpmd) can be run in parallel using MPI. If you want to compile and run them in parallel, MPI must be installed.

Settings

After downloading Caracal, go into the CARACAL main folder and open the Makefile located there. In its header, the Fortran compilers (GNU or Intel) can be chosen:

#  Fortran compiler for serial version:
FC = gfortran  # GNU Fortran   
# FC = ifort   # Intel Fortran compiler 
#  Fortran compiler for MPI version   
# FC = mpif90  # GNU Fortran
# FC = mpifort # Intel Fortran compiler

The serial GNU compiler is chosen as default, please uncomment your preferred version.

By default, the single program binaries are located both into the bin subdirectory of the program folder and the bin directory in your home (~/bin). Please edit this part right below the compiler settings to your preferred location:

#  Location of the compiled and linked executables
BINDIR = ~/bin

Now save the Makefile and copy it to the src subdirectory.

Compilation

In the src subdirectory, execute:

make

and the objects and executables will be compiled. Now, Caracal is ready to use.