Vasp 5.4.4 Installation Updated Page
Guide to Installing VASP 5.4.4 on Linux Systems The Vienna Ab initio Simulation Package (VASP) is a premium software package for performing ab initio quantum-mechanical molecular dynamics (MD) simulations. Version 5.4.4 is a widely used, stable release that requires careful compilation to leverage modern high-performance computing (HPC) environments. Prerequisites and System Requirements
Before beginning the installation, ensure your system has the following mandatory software:
Fortran and C compilers: Intel ifort is highly recommended for performance, though gfortran is a viable alternative.
MPI Implementation: Essential for parallel versions (e.g., Intel MPI, OpenMPI). Numerical Libraries: BLAS, LAPACK, ScaLAPACK, and FFTW.
Build Tools: make, patch, and potentially cmake for newer build processes. Step-by-Step Installation Process 1. Extract and Patch Source Code
VASP is typically distributed as a .tar.gz archive. You must also apply the critical official patch (e.g., patch.5.4.4.16052018) to fix known bugs in functionals like SCAN.
tar -zxvf vasp.5.4.4.tar.gz cd vasp.5.4.4 gunzip ../patch.5.4.4.16052018.gz patch -p0 < ../patch.5.4.4.16052018 Use code with caution. 2. Configure the makefile.include vasp 5.4.4 installation
VASP uses a makefile.include file to define compiler paths and library links. Rather than writing one from scratch, copy a template from the arch/ directory that matches your environment. For Intel Compilers & MKL: cp arch/makefile.include.linux_intel ./makefile.include Use code with caution.
Note: In version 5.4.4, you may need to update -openmp to -qopenmp in the CFLAGS for newer Intel compilers. For GNU Compilers & OpenMPI: cp arch/makefile.include.linux_gnu ./makefile.include Use code with caution. 3. Compilation VASP 5.4.4 allows you to build three main binaries: std: Standard version for general calculations.
gam: Gamma-only version (faster for large cells with only one k-point).
ncl: Non-collinear version (required for spin-orbit coupling). To build all three simultaneously, use: make all Use code with caution.
The compiled binaries will be located in the bin/ directory. Customizing the Build Enabling Optional Features
Wannier90 Interface: Add -DVASP2WANNIER90 to CPP_OPTIONS and link the libwannier.a library in your makefile.include. Guide to Installing VASP 5
VASPsol: Requires modifying solvation.F and adding specific preprocessor flags before recompiling.
GPU Support: Copy arch/makefile.include.linux_intel_cuda and set your CUDA_ROOT path. Troubleshooting Common Errors
I'll assume you want installation instructions and a feature-preparation checklist for VASP 5.4.4 (Vienna Ab initio Simulation Package). I'll provide (1) concise build/install steps for a typical Linux cluster (dependencies, compile options, example Makefile targets), and (2) a short "prepare a feature" checklist for developing/adding a feature in the VASP source (coding, testing, compilation, validation). If this assumption is wrong, tell me what OS/cluster and compiler/MPI/BLAS/LAPACK you use.
Pre-processing flags. Defines macros in VASP code.
CPP = fpp -f_com=no -free -w0 # Intel's Fortran preprocessor CPPFLAGS = -DMPI -DMPI_BLOCK=8000 -Duse_collective -DscaLAPACK
Part 3: Crafting the makefile.include (Detailed Examples)
This is the heart of the installation. Below are three battle-hardened configurations.
Linking
FCLFLAGS = -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -liomp5 -lpthread -lm -lstdc++ then the main code.
7.3 Hybrid MPI+OpenMP
Add -D_OPENMP and -qopenmp to FFLAGS, set OMP_NUM_THREADS=2 or 4. Use with MPI processes to reduce memory bandwidth contention.
1. Overview
VASP (Vienna Ab initio Simulation Package) 5.4.4 is a widely used code for electronic structure calculations and quantum mechanical molecular dynamics. This feature provides a step‑by‑step installation procedure for a production‑ready VASP executable.
Key capabilities after installation:
- Standard DFT (LDA, GGA, meta‑GGA)
- Hybrid functionals (HSE06, PBE0)
- van der Waals corrections (DFT‑D3, SCAN+rVV10)
- Spin‑orbit coupling (SOC)
- MPi parallelism + OpenMP hybrid modes
4.2 Build the Standard Libraries
make std
This compiles the vasp_std executable. It uses the standard semilocal functionals (LDA, GGA). This should complete without errors if your makefile.include is correct.
4.1 Copy Template
cp arch/makefile.include.linux_intel makefile.include
Step 4: Compilation – The Two-Step Process
VASP 5.4.4 has a two-stage build: first the preprocess executable, then the main code.
