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== The Compilation Procedure ==
This document describes compiling an openmpi enabled executable suitable for running on the raptor cluster.  I am going to assume a working knowledge of the Linux command line enviroment.

# '''Setup the environment for compilation:'''
## “swsetup openmpi-intel-64" to add the Intel compilers and mpi related stuff to your path.
# '''Install a necessary library:'''  
## There is one dependecy to be installed before compiling vasp, which is fftw. It is an open source Fourier Transform library available at [http://www.fftw.org http://www.fftw.org]. Latest release as of this writing if version 3.2.2 The maintainers of vasp say that the bundled fft libraries do not perform well on opeteron CPU.
## Download the source tarball and extract it.
## Change directory into the source code directory.
## Execute “CC=icc CFLAGS=-O2 F77=ifort FFLAGS=-O2 ./configure --prefix=/var/tmp/fftw” to configure the software to compile with the Intel compilers and to later install library to /var/tmp/fftw.
## Execute “make” to compile fftw.  Execute “make” to install the library.
# '''Extract the source codes:''' 
## “tar xvzf vasp.4.lib.tar.gz” and “tar xvzf vasp.4.6.tar.gz”
# '''Compile the library stuff:''' 
## Change directory into vasp.4.lib
## Copy  makefile.lib.raptor into vasp.4.lib and “make –f makefile.lib.raptor”
## A small amount of compiler output will display.
# '''Compile VASP:'''
## Change directory into vasp.4.6
## Copy makefile.raptor into vasp.4.6 and “make –f makefile.raptor”
## A few minutes later a vasp executable should be created here.
## Copy into to somewhere in you path.
# '''Cleanup''': You can know remove the source code directories and the /var/tmp/fftw directory. FFTW was linked staticaly into vasp and /var/tmp/fftw is no longer needed.


[[Media:VASP.Makefile.raptor.txt‎|makefile.raptor]] (to download right-click on the link and select "Save Link As")

[[Media:VASP.makefile.lib.raptor.txt‎|makefile.lib.raptor]] (to download right-click on the link and select "Save Link As")

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