Installation - Vasp 5.4.4

This report outlines the standard procedure for installing VASP (Vienna Ab initio Simulation Package) version 5.4.4 1. Prerequisites & Licensing License Verification:

VASP is proprietary software. You must have a valid license to download the source code from the VASP Portal Compiler Requirements: Fortran-based . It typically requires Intel Compilers (ifort) or GNU Compilers (gfortran). Necessary Libraries: OpenMPI or Intel MPI for parallel execution. Linear Algebra: BLAS, LAPACK, and ScaLAPACK (often provided by FFTW libraries. HDF5 (Optional but recommended): For modern data output handling. VASP - Vienna Ab initio Simulation Package 2. Installation Workflow

The general workflow involves three main phases: preparation, configuration, and compilation. www.jgahn.com Step A: Extract Source Files Download the vasp.5.4.4.tar.gz ) file and unpack it: tar -zxvf vasp.5.4.4.tar.gz cd vasp.5.4.4 Use code with caution. Copied to clipboard This creates a directory structure containing the VASP - Vienna Ab initio Simulation Package Step B: Configure makefile.include

VASP 5.4.4 uses a template-based configuration system. You must copy a template from the directory to the root as makefile.include Knowledge Base: Anvil User Guide: Build your own VASP 5

Download it to your VASP build folder /path/to/vasp-build-folder/vasp.5.4.4.pl2 : $ cd /path/to/vasp-build-folder/vasp.5.4.4.pl2 $ Purdue University Installing VASP.5.X.X - VASP Wiki vasp 5.4.4 installation

7.1 Profile-Guided Optimization (PGO)

Compile once with profiling flags (-prof-gen for Intel), run a short benchmark, then recompile with -prof-use. This can yield 5-10% speedups.

Part 1: Prerequisites – What You Need Before You Start

Before typing a single make command, you must ensure your system meets the requirements. VASP 5.4.4 is designed for Linux/Unix systems (including macOS with modifications, but this guide focuses on Linux HPC clusters).

6.1 Basic Run Test

Create a simple test directory with example inputs (e.g., a silicon bulk calculation). Run with 2-4 MPI processes:

mpirun -np 4 ./bin/vasp_std

Check the OUTCAR file for:

• No error messages.
• Reasonable total energy (e.g., Si bulk ~ -10.85 eV/atom).
• Forces converged.

Miscellaneous

M4 = m4

Adjustments needed:

• Replace /path/to/fftw-3.3.8 with actual FFTW installation path.
• If you use GNU compilers, select makefile.include.linux_gnu and modify accordingly.

Quick test with a simple NaCl calculation

Create a test directory:

mkdir ~/vasp_test
cd ~/vasp_test
cp ../vasp.5.4.4/vasp_std .

Copy example input files from the VASP tarball testsuite/: This report outlines the standard procedure for installing

cp ~/software/vasp.5.4.4/testsuite/tests/si_base/POSCAR .
cp ~/software/vasp.5.4.4/testsuite/tests/si_base/INCAR .
cp ~/software/vasp.5.4.4/testsuite/tests/si_base/KPOINTS .
cp ~/software/vasp.5.4.4/testsuite/tests/si_base/POTCAR_Si .
mv POTCAR_Si POTCAR

Run on 4 cores:

mpirun -np 4 ./vasp_std

Monitor the output OUTCAR. Look for:

• “reached required accuracy” – SCF converged.
• Total energy in eV.
• No segmentation faults or NaN errors.

Check with grep "energy without entropy" OUTCAR – you should see reasonable numbers.

Build the standard version (production)

make std

This creates vasp_std in the parent directory. Wait 5–30 minutes depending on your CPU. Check the OUTCAR file for: