Vasp 5.4.4 Installation May 2026

make gam          # Gamma-point only version – faster for large systems
make ncl          # Non-collinear magnetism / spin-orbit coupling

Summary

Prerequisites and licensing

Directory structure (VASP 5.x)

  • Copy a suitable arch/makefile.include.* to root/makefile.include and edit to match your environment.

    • High‑level steps

  • Choose and copy architecture template:
  • Edit makefile.include to point to compilers, libraries, flags (detailed below).
  • Build: make all (or make std gam ncl; or make all 2>&1 | tee vasp-make.log)
  • Test basic run with a small example (serial/parallel); set OMP_NUM_THREADS appropriately.

    • Key makefile.include parameters and options

  • Preprocessor options:
  • Numerical libraries linking:
  • Objects:
  • Compiler flags:
  • MPI and threading:

    • Typical build recipes

  • Choose arch template: makefile.include.linux_intel
  • Example important edits:
  • Build:
  • Verify:
  • Template: makefile.include.linux_gfortran (or adjust linux_intel)
  • Key edits:
  • Build:
  • Note: performance often lower than MKL but portable.
  • Build:
  • Runtime: assign GPUs per MPI rank correctly; mapping and affinity tuning required. Typical recommendation: 1 MPI rank per GPU or multiple ranks per GPU (bench test).

    • Patches and version notes

  • The VASP wiki (Installing_VASP.5.X.X) is authoritative for 5.x build details and lists patch files.

    • Common build and runtime pitfalls (and fixes)

    Testing and verification

  • Run a short SCF and compare energy to known reference for simple systems (e.g., bulk Si) to validate functional/precision behavior.
  • For parallel correctness: run with different MPI sizes and verify identical energies within numerical noise.

    • Performance tips

    Example minimal Intel+MKL build snippet (illustrative) vasp 5.4.4 installation

  • Build:

    • Maintenance and reproducibility

    Useful references (official/community)

    If you want, I can:

    | Problem | Solution | |---------|----------| | cannot open file libifcore.a | Switch from ifort to mpiifort in FC and FCL | | Precompiler errors with -Duse_collective | Comment out that line – not needed in 5.4.4 for most HPC setups | | scalapack not found | Explicitly add -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64 | | GPU build fails | Use -DOPENACC only if using NVHPC; else build CPU-only first |

    You have successfully installed VASP 5.4.4 with: make gam # Gamma-point only version – faster

    The executables vasp_std, vasp_gam, and vasp_ncl are ready for production calculations. Always verify against known reference outputs before running new physics.

    Next steps: Download pseudopotentials, prepare input files (INCAR, POSCAR, POTCAR, KPOINTS), and submit jobs via your batch scheduler (SLURM/PBS).

    End of feature

    Installation Guide: VASP 5.4.4

    This guide covers the installation of VASP (Vienna Ab initio Simulation Package) version 5.4.4 on a Linux-based HPC environment. Summary