Create a directory with testsuite/Si/. Run mpirun -np 4 vasp_std. Compare your total energy and forces with the reference OUTCAR provided. For version 5.4.4, a silicon primitive cell should yield exactly -10.66142203 eV/atom.
Standard vasp.5.4.4.tar.gz does NOT include GPU acceleration (that came with 6.x and VASP-GPU). If you need GPU, you must use a specialized fork or the official VASP-GPU license. Version 5.4.4 is primarily CPU-bound.
Best for a forum, GitHub readme, or lab group guide. vasp.5.4.4.tar.gz
Subject: How to Compile vasp.5.4.4.tar.gz on Modern Clusters
So you’ve received the vasp.5.4.4.tar.gz archive from your PI or the VASP portal. Before you start compiling, here is a quick checklist to ensure your build runs efficiently on modern hardware. Build steps (high level):
Step 1: The Makefile
Version 5.4.4 changed the compilation game by introducing the makefile.include system. You no longer need to edit the main Makefile directly. Copy makefile.include.linux_intel (or the appropriate template for your architecture) to the root directory and name it makefile.include.
Step 2: Compiler Flags
If you are building on a cluster with Intel CPUs, stick with the Intel compilers (mpiifort). Common issues:
Step 3: Libxc Integration
VASP 5.4.4 was one of the first versions to play nicely with external libraries for meta-GGAs. If you plan on using SCAN or other advanced functionals, ensure you link the libxc library in your makefile.
Common Error:
If you get a segmentation fault immediately upon running, it is usually an OpenMP conflict. Try setting:
export OMP_NUM_THREADS=1
in your submission script, or recompile with -qopenmp flags removed if you don't need threading.
Happy computing!
vasp.5.4.4.tar.gz is the archived source code distribution of VASP version 5.4.4, a leading electronic structure calculation package based on density functional theory (DFT). This report documents its contents, build requirements, known features, and deployment procedure. Version 5.4.4 is a mature release preceding VASP 6.x, widely used for its stability and compatibility with existing workflows.