CPP = fpp -f_com=no -free -w0 $ $(FUFFIX) $ $(SUFFIX) $(CPP_OPTIONS)
To make VASP available system‑wide, create a modulefile:
Edit makefile.include with a text editor (e.g., vi or nano ). Adjust the paths to match your system environment.
sudo apt install make build-essential g++ gfortran libopenblas-dev libopenmpi-dev libscalapack-openmpi-dev libfftw3-dev Use code with caution. Copied to clipboard VASP - Vienna Ab initio Simulation Package 2. Extract Source and Apply Patches Download the source package ( vasp.5.4.4.tar.gz ) and any required patches from the official portal. Extract the archive tar -zxvf vasp.5.4.4.tar.gz Apply patches (if applicable): vasp 5.4.4 installation
Errors during the linking stage regarding missing MPI symbols usually mean your environment mixed different compiler and MPI families (e.g., using GNU gfortran with Intel MPI). Ensure your loaded modules are clean and consistent.
This public link is valid for 7 days and shares a thread, including any personal information you added. This link or copies made by others cannot be deleted. If you share with third parties, their policies apply. Can’t copy the link right now. Try again later.
You need standard development utilities. On Ubuntu/Debian-based systems, install them using: CPP = fpp -f_com=no -free -w0 $ $(FUFFIX)
VASP is heavily dependent on underlying high-performance computing (HPC) software stacks. Before beginning compilation, you must have an implementation of the Message Passing Interface (MPI), mathematical acceleration libraries, and appropriate Fortran and C/C++ compilers. Toolchain Dependencies
Create a dedicated installation folder and move your files there: mkdir -p ~/software/vasp cd ~/software/vasp Use code with caution. Extract the source code archive: tar -xvf vasp.5.4.4.tar.gz cd vasp.5.4.4 Use code with caution. 3. Environment Configuration
End of feature
Create a small test directory with standard input files ( INCAR , POSCAR , POTCAR , KPOINTS ).
: The make all command compiles the standard ( vasp_std ), gamma-point only ( vasp_gam ), and non-collinear ( vasp_ncl ) versions in sequence. The build process can take from 20 minutes to over an hour, depending on your system's resources.
: Essential for parallel versions (e.g., Intel MPI, OpenMPI). Numerical Libraries : BLAS, LAPACK, ScaLAPACK, and FFTW. Copied to clipboard VASP - Vienna Ab initio