Code: VASP compilation

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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.

1. Setup the environment for compilation:
   1. “swsetup openmpi-intel-64" to add the Intel compilers and mpi related stuff to your path.
2. Install a necessary library:
   1. 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.
   2. Download the source tarball and extract it.
   3. Change directory into the source code directory.
   4. 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.
   5. Execute “make” to compile fftw. Execute “make” to install the library.
3. Extract the source codes:
   1. “tar xvzf vasp.4.lib.tar.gz” and “tar xvzf vasp.4.6.tar.gz”
4. Compile the library stuff:
   1. Change directory into vasp.4.lib
   2. Copy makefile.lib.raptor into vasp.4.lib and “make –f makefile.lib.raptor”
   3. A small amount of compiler output will display.
5. Compile VASP:
   1. Change directory into vasp.4.6
   2. Copy makefile.raptor into vasp.4.6 and “make –f makefile.raptor”
   3. A few minutes later a vasp executable should be created here.
   4. Copy into to somewhere in you path.
6. 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")