Vasp 5.4.4 Installation Apr 2026

cp arch/makefile.include.linux_intel makefile.include Edit makefile.include to ensure correct paths and flags. # Default precompiler options CPP_OPTIONS = -DMPI -Dopenmp -Duse_collective -DMPI_BLOCK=8000 -DscaLAPACK Intel Fortran compiler FC = mpif90 FCL = mpif90 -mkl=sequential Free format free source FFLAGS = -O2 -assume byterecl -assume bscc -xHost OpenMP flags OFLAG = -qopenmp OFLAG_IN = $(OFLAG) MKL MKL_PATH = $(MKLROOT)/lib/intel64 MKL_INC = -I$(MKLROOT)/include Libraries LLIBS = -L$(MKL_PATH) -lmkl_intel_lp64 -lmkl_sequential -lmkl_core LLIBS += -lpthread Precompiler CPP = fpp -f_com=no -free -w0 Note : For -mkl=sequential remove if you want threaded MKL (then use -mkl=parallel and adjust). Step 4: Build VASP Clean previous builds (if any):

source /opt/intel/oneapi/setvars.sh Unpack your VASP 5.4.4 tarball: vasp 5.4.4 installation

make veryclean Build the main executable: cp arch/makefile

make gam # Gamma-only version make ncl # Non-collinear ./vasp_std Should print: Test with a small example (e

tar -xzf vasp.5.4.4.tar.gz cd vasp.5.4.4 Copy the template for Intel MPI:

running on 1 total cores distrk: each k-point on ... Test with a small example (e.g., examples/example1 ). Add in makefile.include :

make std This produces vasp_std .