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.
Ensure optimization flags like -O2 or -O3 are active. For Intel architectures, adding -xHost forces the compiler to optimize specifically for your local CPU instructions.
: It fixed several critical bugs found in earlier 5.x releases, making it the preferred "legacy" version for long-term research projects. 🏗️ How to Use It (The Workflow)
vasp.5.4.4.tar.gz represents a stable, well-tested version of VASP, suitable for production DFT calculations in academia and industry. Its build system is robust, and the included features cover the majority of common DFT-based modeling workflows. Users requiring newer meta-GGAs, ML potentials, or advanced electron-phonon coupling should consider VASP 6.x series instead.
For Intel compilers (version ≥18), change -openmp to -qopenmp in the FFLAGS line.
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The latest version of VASP, VASP.5.4.4, comes with several new features and improvements, including:
If you can share, what is your or HPC environment ? I can provide specific makefile.include configurations for your setup. A brief intro of MIT satori cluster - GitHub Gist
After compilation, users run:
Widely supported by automated high-throughput frameworks, such as AiiDA-VASP. Common Use Cases
This indicates an issue in the aedens.F subroutine. The bug fix involves adding CHTOT=0 below ALLOCATE(CHTOT(DIMREAL(GRIDUS%MPLWV))) in the AUGCHG routine. The official patch should resolve this.
#!/bin/bash #SBATCH --nodes=2 #SBATCH --ntasks=80 #SBATCH --time=11:00:00 #SBATCH --job-name=vasp_calc #SBATCH --output=vasp.%j.out
This often occurs when integrating VTST code. The solution is to and to recompile from a clean state using make veryclean before rebuilding.
(e.g., for Intel vs. GNU compilers) Common library dependencies (e.g., FFTW, BLAS, LAPACK) Testing and validation steps
# Extract the main package tar zxvf vasp.5.4.4.tar.gz cd vasp.5.4.4 # Apply patches if needed gunzip patch.5.4.4.16052018.gz patch -p0 < patch.5.4.4.16052018 Use code with caution. 3. Configuring makefile.include
The non-collinear version for magnetic or spin-orbit coupling studies. Run the following command to build all three: make all Use code with caution. Copied to clipboard
To successfully build VASP, you need a mature toolchain. The two most common environments are (highly recommended for Intel CPUs) and GNU (GCC) toolchains .