Code: VASP compilation
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. 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.
makefile.raptor (to download right-click on the link and select "Save Link As")
makefile.lib.raptor (to download right-click on the link and select "Save Link As")