: Inside the VASP directory, copy the appropriate Intel template from the arch/ folder to the top-level directory and name it makefile.include :
Obtain VASP 5.4.4 source (tarball) and license-authorized access; unpack: tar xvf vasp.5.4.4.tar.gz cd vasp.5.4.4
VASP (Vienna Ab initio Simulation Package) is a fortress of condensed matter physics. Version 5.4.4, while not the latest, represents a mature, widely-validated standard. Installing it correctly is a rite of passage for many computational scientists. Unlike user-friendly Python packages ( pip install ), VASP requires a deep interaction with your HPC environment: compilers, math libraries (BLAS, LAPACK, ScaLAPACK), and MPI. vasp 5.4.4 installation
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 you need only one version, you can use the specific targets: : Inside the VASP directory, copy the appropriate
This file tells VASP how to compile. The arch/ folder contains templates. For VASP 5.4.4 with Intel oneAPI and MKL, create makefile.include :
set basedir /opt/vasp/5.4.4 prepend-path PATH $basedir/bin prepend-path VASP_SCRIPT $basedir/bin/vasp_std Unlike user-friendly Python packages ( pip install ),
FREE = -free -names lowercase
VASP 5.4.4 uses a pre‑configured makefile.include file. Copy the closest template and edit it.
MKL_PATH = $(MKLROOT)/lib/intel64 BLAS = -L$(MKL_PATH) -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core LAPACK = -L$(MKL_PATH) -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core BLACS = -lmkl_blacs_intelmpi_lp64 SCALAPACK = -lmkl_scalapack_lp64 $(BLACS)
| Component | Minimum Version | Notes | |-----------------|----------------------------|-----------------------------------------| | Linux OS | CentOS 7 / Ubuntu 20.04 | Other distributions work similarly | | Compiler | Intel 2020 / GCC 9+ | Intel provides better performance | | MPI | Intel MPI 2020 / OpenMPI 4 | For distributed memory parallelism | | BLAS/LAPACK | MKL 2020 / OpenBLAS 0.3 | Intel MKL recommended | | FFTW | 3.3.8 | Must be built with MPI support | | Python | 3.6+ | For vaspkit and post‑processing |