Vasp 5.4.4 Installation

Installing VASP 5.4.4 requires a Unix-compatible environment and specific numerical libraries to handle high-performance computing tasks. 1. Prerequisites and System Requirements

To build VASP 5.4.4, you must have the following software installed:

Fortran & C Compilers: Standard choices include ifort (Intel) or gfortran (GNU).

MPI Library: Essential for parallel versioning (e.g., Intel MPI or OpenMPI). Numerical Libraries: BLAS/LAPACK: For basic linear algebra operations. ScaLAPACK: For distributed-memory parallel processing.

FFTW: For Fast Fourier Transforms (VASP includes a version, but external libraries are often preferred). vasp 5.4.4 installation

Hardware: Recommended minimum of 32 GB memory (approx. 2 GB per core) for standard jobs, or 64 GB for hybrid/GW calculations. 2. Installation Steps The build process typically follows these five steps:

Extract Source Code: Download the vasp.5.4.4.tar.gz archive from the VASP Portal (requires a valid license) and extract it using tar -zxvf vasp.5.4.4.tar.gz.

Prepare makefile.include: Copy a template from the /arch directory that matches your system. For example, for an Intel-based system, use: cp arch/makefile.include.linux_intel ./makefile.include.

Configure Environment: Load necessary modules. For example, on many HPC clusters, you might run:module load intel/2023.2.1 intelmpi/2021.9.0. Installing VASP 5

Build Binaries: Run make all in the root directory to build all versions (vasp_std, vasp_gam, vasp_ncl). Alternatively, build them individually using make std, make gam, or make ncl.

GPU Support (Optional): To compile for NVIDIA GPUs, use makefile.include.linux_intel_cuda and run make gpu. 3. Key Troubleshooting & Optimization VASP - Alliance Doc

3 Feb 2026 — Using prebuilt VASP. To load prebuilt VASP on Fir and Nibi, please do the following: For vasp/5.4.4 module load StdEnv/2023 intel/ Digital Research Alliance of Canada Build your own VASP 5 - Rosen Center for Advanced Computing

6.3 Environment Variable for VASP pseudopotentials

export VASP_PP_PATH=/path/to/pseudopotentials

Add to ~/.bashrc for convenience.

8. Performance Validation

After installation, run a simple benchmark (e.g., 32‑atom silicon supercell). Compare:

grep "total energy" OUTCAR
grep "Elapsed time" OUTCAR

Expected scaling for VASP 5.4.4 on 64 cores (Intel Xeon Gold):

Standard SCF cycle: ~0.2 s/step for small systems
Hybrid functionals: ~10× slower than GGA

5.3 Build Only One (e.g., std)

make std

LLIBS = -L/usr/lib/x86_64-linux-gnu -lfftw3 -lopenblas -lscalapack

Note: -fallow-argument-mismatch is required for gfortran >=10 due to stricter interface checking. Add to ~/

Error 4: `Error: Size of symbol 'some_array' changed` (precompiled objects)

Cause: Mixed compiler versions or leftover objects.
Solution: make veryclean and re-extract from tarball.

Compiler flags

Common Error Messages Decoded

| Error | Probable Cause | Solution | |-------|----------------|----------| | mpif90: command not found | MPI module not loaded | module load intelmpi | | error #7002: Error in opening the compiled module file | Missing module dependency | make veryclean; make | | undefined reference to sgemm_ | BLAS missing or wrong name mangling | Add -DAdd_ or -DUnderscore to CPPFLAGS | | relocation truncated to fit: R_X86_64_PC32 | Too many symbols; large arrays | Add -mcmodel=medium to FFLAGS |