Vasp 5.4.4 Installation

# Compilers and Linkers FC = mpiifort FCL = mpiifort CC = icc CXX = icpc # Compiler Flags FFLAGS = -free -names lowercase -assume byterecl -w -xHOST # Intel MKL Integration (Scalapack, BLAS, LAPACK, FFTW) MKL_PATH = $(MKLROOT) BLAS = LAPACK = BLACS = -lmkl_blacs_intelmpi_lp64 SCALAPACK = $(MKL_PATH)/lib/intel64/libmkl_scalapack_lp64.a $(BLACS) INCS = -I$(MKL_PATH)/include/fftw OBJECTS = vasp_ini.o external_mpi.o mpi.o mpimy.o mpi_struct.o \ lowlib.o myid.o mysort.o blas.o lapack.o scalapack.o \ lib1dobj.o fft3dmpi.o fft3dlib.o Use code with caution. Option B: Using the GNU Toolchain (GCC/Gfortran + OpenMPI)

If you encounter persistent errors, consult the VASP mailing list (accessible to license holders) and your HPC support team. The VASP wiki (vasp.at) also contains up-to-date installation notes for newer compilers. vasp 5.4.4 installation

For modern Intel compilers, you may need to edit makefile.include and change -openmp to -qopenmp on the CFLAGS line. 4. Build the Executables # Compilers and Linkers FC = mpiifort FCL

You need standard development utilities. On Ubuntu/Debian-based systems, install them using: For modern Intel compilers, you may need to edit makefile

Ensure that INCS points accurately to your MKL installation's include path and that the correct FFT wrappers are referenced in your object list.

What is present on your target machine (Intel, AMD, or ARM)?

NPAR = 4 # Number of bands groups (tune) LPLANE = .TRUE. # Planar FFT decomposition