Replace /path/to/vasp.5.4.4/ with the actual absolute path of your VASP installation folder. Save the file and reload your shell configuration: source ~/.bashrc Use code with caution. Step 6: Running a Test Calculation
Build parallel (recommended): make all
# Compilers & Linkers FC = mpif90 FCL = mpif90 CC = gcc CXX = g++ # Optimization flags FFLAGS = -ffree-form -ffree-line-length-none -w # BLAS and LAPACK mapping BLAS = -lblas LAPACK = -llapack BLACS = SCALAPACK = -lscalapack-openmpi $(BLACS) # FFTW library mapping OBJECTS_O1 += fftw3d.o fftw3d_gpu.o fftmpiw.o INCS += -I/usr/include LLIBS += -lfftw3 -lfftw3_mpi Use code with caution.
Intel MKL (Math Kernel Library) for FFTW, BLAS, and LAPACK. MPI Library: Intel MPI or OpenMPI for parallel execution. 2. Preparing the Source Code