Installing VASP.5.X.X.

Build system

The build system of VASP (as of versions >= 5.4.1) has the following structure:

              vasp.X.X.X (root directory)

                            |

         ---------------------------------------

        |              |          |             |

       arch           bin       build          src

                                                |

                                         ---------------

                                        |       |       |

                                       lib    parser   CUDA

root/

Holds the high-level mak-e-file, and several subdirectories.

root/src

Holds the source files of VASP, and a low-level mak-e-file.

root/src/lib

Holds the source of the VASP library (used to be vasp.X.lib), and a low-level mak-e-file.

root/src/parser

Holds the source of the LOCPROJ parser (as of versions >= 5.4.4), and a low-level mak-e-file.

root/src/CUDA

Holds the source of the cuda-code that will be executed on the GPU by the CUDA-C GPU port of VASP.

root/arch

Holds a collection of mak-e-file.include.arch files.

root/build

The different versions of VASP, i.e., the standard, gamma-only, non-collinear version will be build in separate subdirectories of this directory.

root/bin

Here make will store the binaries.

How to make VASP

Copy one of the mak-e-file.include.arch files in root/arch to root/mak-e-file.include. Take one that most closely reflects your system (hopefully). For instance, on a linux box with the Intel Composer suite:

cp arch/mak-e-file.include.linux_intel  ./mak-e-file.include

In many cases these mak-e-file.include files will have to be adapted to the particulars of your system (see below).

When you've finished setting up mak-e-file.include, build VASP:

make all

This will build the standard, gamma-only, and non-collinear version of VASP one after the other. Alternatively on may build these versions individually:

make std

make gam

make ncl

To compile the CUDA-C GPU port of VASP:

cp arch/mak-e-file.include.linux_intel_cuda ./mak-e-file.include

and adapt it to the particulars of your system (see below), followed by:

make gpu

make gpu_ncl

to built the GPU ports of the standard and non-collinear versions, respectively.