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.

Requirements

For the compilation of VASP the following software is mandatory:

Compilers for Fortran (at least F2008 compliant), C, and C++.
Numerical libraries: FFTW, BLAS, LAPACK, and scaLAPACK.
An implementation of the Message Passing Interface (MPI).

And additionally, to run on GPUs the following is required:

For the OpenACC GPU port, the [HPC-SDK] (>=21.2).

Mind: To find a combination of compilers and libraries that works, have a look at our list of validated toolchains for combinations of Linux distributions, compilers, and libraries that have been successfully used to build VASP.

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 its content.

Step 2: Prepare makefile.include

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

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

Adapt your makefile.include file to your system and select optional features by setting the appropriate precompiler flags.

Step 3: Make

Build VASP with

make -jN <target>

where -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, non-collinear 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/. For the GPU versions <target> can be gpu or gpu_ncl. There is no gamma-only version on GPUs.

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/CUDA: Used to hold the source of the CUDA-C code that will be executed on the GPU by the CUDA-C GPU port of VASP.

/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, and CUDA-C GPU versions will be built in separate subdirectories of this directory.

/path/to/vasp.x.x.x/bin: Here make will store the binaries.

/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 (optional) use of HDF5 input/output files.

Related sections

Toolchains, makefile.include, Precompiler option, Compiler options, Validation tests

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