Installing VASP.6.X.X

As a license holder, you can download the source code of VASP from the VASP Portal. If your system fulfills the requirements, you can install VASP.6.X.X by following the steps below. There is a separate guide to installing VASP.5.X.X.

Requirements

For the compilation of VASP one needs:

• Compilers for Fortran (at least F2008 compliant), C, and C++. For instance, one of the following compiler suites:

- gcc

- intel-oneapi-base-kit+intel-oneapi-hpc-kit

- NVIDIA HPC-SDK

- AOCC (for AMD CPUs)

Mind: For the OpenACC GPU port of VASP (to run on GPUs) on must use the compilers from the NVIDIA HPC-SDK (>=21.2).

• Numerical libraries: FFTW, BLAS, LAPACK, and ScaLAPACK. For instance, one of the following:

- intel-oneapi-mkl

- FFTW + OpenBLAS + ScaLAPACK

- NVIDIA HPC-SDK (comes with OpenBLAS and ScaLAPACK) + FFTW

- AOCL (for AMD CPUs)

• An implementation of the Message Passing Interface (MPI). For instance, one of the following:

- intel-oneapi-mpi

- OpenMPI

- NVIDIA HPC-SDK (comes with OpenMPI)

To find a combination of compilers and libraries that works, have a look at our list of validated toolchains. On a personal computer, i.e., your desktop machine or laptop, you may use these validated instructions.

Install VASP

Step 1: Download

Download the source code of VASP from the VASP Portal, copy it to the desired location on your machine, and unzip the file to obtain the folder /path/to/vasp.x.x.x and reveal its content.

Step 2: Prepare makefile.include

Create a makefile.include starting from a template in /path/to/vasp.x.x.x/arch that resembles your system:

cp arch/makefile.include.your_choice  ./makefile.include

Adapt your makefile.include file to your system and select optional features.

Step 3: Make

Build VASP with

make DEPS=1 -jN <target>

where DEPS=1 -jN is optional and selects the parallel mode of make with N being the number of jobs you want to run, and <target> corresponds to std, gam, ncl or all. This builds the standard, gamma-only, noncollinear or all versions of VASP. The executables are vasp_std, vasp_gam, and vasp_ncl, respectively, which are located at /path/to/vasp.X.X.X/bin/.

Step 4: Test

Warning: VASP.6.1.0, VASP.6.1.1, and VASP.6.1.2 have a potentially serious issue related to the test suite. Please read about it here.

Run the test suite with

make test

to confirm the build was successful.

Tip: If there are issues, the VASP Forum [installation issues] is the appropriate place to seek support.

Step 5: Install

Copy the executables to the system $PATH or append /path/to/vasp.x.x.x/bin/ to the environment variable with

export PATH=$PATH:/path/to/vasp.x.x.x/bin

for instance in your ~/.bashrc.

Subdirectories in vasp.6.x.x

The build system of VASP (as of versions >= 5.4.1) comprises the following subdirectories:

                  vasp.x.x.x (root directory)
                               |
         ------------------------------------------------
        |        |        |         |          |         |
       arch     bin     build      src     testsuite   tools
                                    |
                              -------------
                             |      |      |       
                            lib   parser  fftlib

/path/to/vasp.x.x.x/

Holds the high-level makefile and several subdirectories.

/path/to/vasp.x.x.x/src

Holds the source files of VASP and a low-level makefile.

/path/to/vasp.x.x.x/src/lib

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

/path/to/vasp.x.x.x/src/parser

Holds the source of the LOCPROJ parser (as of versions >= 5.4.4) and a low-level makefile.

/path/to/vasp.x.x.x/src/fftlib

Holds the source of the fftlib library that may be used to cache fftw plans.

/path/to/vasp.x.x.x/arch

Holds a collection of makefile.include.* files.

/path/to/vasp.x.x.x/build

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

/path/to/vasp.x.x.x/bin

Here make will store the executables.

/path/to/vasp.x.x.x/testsuite

Holds a suite of correctness tests to check your build.

/path/to/vasp.x.x.x/tools

Holds several python scripts related to the use of HDF5 input/output files.

Related sections

Toolchains, makefile.include, Precompiler options, Compiler options, Linking to libraries, Validation tests

---