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 .
With your makefile.include ready, you compile VASP in stages. This allows you to catch errors early.
# Precompiler options CPP_OPTIONS = -DHOST=\"LinuxIFC\" \ -DMPI -Duse_collective -DMPI_BLOCK=8000 \ -DscaLAPACK -DCACHE_SIZE=4000 \ -Davoidalloc -Duse_bse_te \ -Dtbdyn -Dfock_dblbuf
Because VASP (Vienna Ab-initio Simulation Package) is distributed as source code, achieving a successful compilation depends heavily on tailoring the makefile.include template to match your system's hardware architecture and software stack. vasp 5.4.4 installation
make all
ncl : The non-collinear version required for spin-orbit coupling (SOC) calculations.
Navigate to the arch directory to find the makefile templates. Copy the template that best matches your architecture to the root directory. Download the vasp
: Message Passing Interface for parallelization (e.g., Intel MPI or OpenMPI). Numerical Libraries : BLAS, LAPACK, ScaLAPACK, and FFTW. Unix Tools : make , tar , gunzip , and cpp . 2. Extract and Patch Source Code
Compile once with profiling flags ( -prof-gen for Intel), run a short benchmark, then recompile with -prof-use . This can yield 5-10% speedups.
If these files exist, the installation was likely successful. You should run a small test calculation (e.g., a single-point energy calculation for a Silicon unit cell) to ensure the output is physically reasonable and no runtime errors occur. Copy the template that best matches your architecture
Once the compilation finishes, a bin directory will be created inside the vasp.5.4.4 folder. You should see: vasp_std vasp_gam vasp_ncl
directory. Choose the one that matches your system and copy it to the root directory as makefile.include VASP - Vienna Ab initio Simulation Package For Intel Compilers: cp arch/makefile.include.linux_intel ./makefile.include For GNU/OpenMPI: cp arch/makefile.include.linux_gnu ./makefile.include VASP - Vienna Ab initio Simulation Package Key Modifications: Compiler Flags:
Or, with an example SLURM submission script: