Note: While VASP itself cannot be compiled in parallel (using make -j ), the underlying libraries should be. 4. Best Practices for Running VASP 5.4.4
# Extract the tarball tar -xzf vasp.5.4.4.tar.gz
It is crucial to understand that VASP is not open-source or free software; it is a commercial product with a strict licensing model. The vasp.5.4.4.tar.gz tarball is the proprietary source code archive. To legally obtain this file, researchers must:
Run the make command to build the executables. You can build all versions or specific ones: VASP/5.4.4 GNU - apolo-docs 0.1 documentation vasp.5.4.4.tar.gz
#!/bin/bash #SBATCH --nodes=2 #SBATCH --ntasks-per-node=28 #SBATCH --time=24:00:00 #SBATCH --job-name=vasp_calc
export PATH=$PATH:/path/to/vasp.5.4.4/bin
To compile all three versions simultaneously using multi-core acceleration (e.g., using 4 parallel jobs), execute: make all -j4 Use code with caution. Note: While VASP itself cannot be compiled in
: Parallel linear algebra routines necessary for massive scaling. 3. Step-by-Step Compilation Guide
arch/ : Contains template system-specific configuration files ( makefile.include.* ). 3. Configuring the Build System ( makefile.include )
For GPU-enabled builds, the job script should additionally specify GPU resources: The vasp
VASP is distributed strictly via proprietary group licenses managed by the VASP Software GmbH. Academic and commercial entities must purchase a valid license to legally download, possess, or compile this file. Downloading this archive from unverified third-party repositories, file-sharing platforms, or public code hosts violates international copyright law and licensing terms. Authorized users should safely fetch source archives exclusively through the official VASP Portal.
To legally obtain vasp.5.4.4.tar.gz , your research group must be a registered licensee. Once access is granted through the official VASP portal , the archive can be downloaded for local compilation.
module purge module load intel/2018.2 module load intelmpi/2018.2 module load vasp/5.4.4
VASP.5.4.4 is a highly stable, widely adopted, and robust version of the Vienna Ab initio Simulation Package (VASP), representing the culmination of the 5.x series before the transition to VASP 6. As of 2026, it remains a heavily utilized, reliable staple in computational materials science for density functional theory (DFT) calculations, particularly in academic research and high-performance computing (HPC) environments. Review of VASP 5.4.4
ncl : The non-collinear version required for calculations involving spin-orbit coupling. To compile all three versions simultaneously, execute: make all Use code with caution.
