Serial version

ORAC has been written mostly in FORTRAN. ORAC 6.0 can be compiled with gfortran, the Gnu FORTRAN compiler for GCC, the Gnu Compiler Collection. ORAC 6.0 is currently supported only for Linux operating systems. The code does not require any library to run except for the standard mathematical libraries. ORAC can use the efficient FFTW suite[161] for Fourier Transform in the evaluation of the PME contribution to reciprocal lattice forces, but has its own built-in FFT libraries. You must have the Gnu version of make to make the executable. Starting form this release, a configure script is provided for generating the Makefile from a Makefile.in template. The ORAC distribution file is a tar archive containing the ORAC source code and a few examples which illustrate most of the important features of the program.

The untarring of the distribution file using the command tar -xvf orac.tar6.0.gz will create a directory with the following sub-directories:

./ORAC
./ORAC/doc
./ORAC/etc
./ORAC/lib
./ORAC/pdb
./ORAC/src
./ORAC/tests
./ORAC/tools

The directory ./ORAC/doc contains this manual in pdf and HTML format.

The directory ./ORAC/etc contains material for developers

The directory ./ORAC/lib contains the force field parameters (AMBER03) and topology files (see sec. 10.3)

The directory ./ORAC/pdb contains The Protein Data Bank format coordinate files for running the input examples in ./ORAC/tests

The directory ./ORAC/src contains the source code. Read the copyright agreement COPYRIGHT_NOTICE before modifying or distributing the code.

The directory ./ORAC/tools contains ancillary codes for analyzing MD data.

To compile ORAC just do

% ./configure [options]
% make

This will create an executable ORAC in the target directory as specified in [options]. When no options are specified, the default target GNU [no MPI/OpenMP/fftw support] is created.

In order to see the list of the available configure options cd into the ./ORAC/src directory and do

% ./configure -help

The program is known to compile and run with gcc 4.8 and Intel Fortran Compiler (10.1 to 14) both in 32- and 64- bit architecture; XL Fortran for AIX (V12.1-V14.1) and XL C/C++ for AIX (V10.1-V12.0); PGI Fortran 2003. To compile ORAC with the Intel FORTRAN compiler do

% cd $HOME/ORAC/src 
% ./configure -Intel 
% make

This will produce the executable in the ./ORAC/src/INTEL directory. To compile ORAC with the Intel FORTRAN compiler, MPI support and FFTW. libraries do

% cd $HOME/ORAC/src 
% ./configure -Intel -FFTW -MPI 
% make

A directory $HOME/src/INTEL-FFTW-MPI will be created. Nota Bene: you must have the FFTW libraries installed in your system. For parallel execution, libfftw3, libfftw3_omp, libfftw3_threads are needed. In Debian/Ubuntu systems these libraries are provided in the packages fftw3 and fftw3-dev. An alternative path for fftw libraries can be specified in the -FFTW configure option [-FFTW[=alt_path]]. For example

% cd $HOME/ORAC/src 
% ./configure -Intel -FFTW=alt_path  -MPI 
% make

To compile ORAC with the Intel FORTRAN compiler, MPI and OpenMP support and FFTW libraries do

% cd $HOME/ORAC/src 
% ./configure -Intel -FFTW -MPI  -OMP
% make

This will generate a directory ./ORAC/src/INTEL-FFTW-OMP-MPI.