tar -zxvf vasp.5.4.4.tar.gz cd vasp.5.4.4 # If you have a patch file (e.g., patch.5.4.4.16052018.gz): gunzip patch.5.4.4.16052018.gz patch -p0 < patch.5.4.4.16052018 Use code with caution. Copied to clipboard 3. Prepare makefile.include
Download pseudopotentials, prepare input files ( INCAR , POSCAR , POTCAR , KPOINTS ), and submit jobs via your batch scheduler (SLURM/PBS).
Once you have the tarball (e.g., vasp.5.4.4.tar.gz ), extract it and apply any available official patches:
If you only require a specific version, you can compile it individually: make std make gam make ncl Use code with caution. Speeding up Compilation vasp 5.4.4 installation
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)
Intel Fortran ( ifort ) and C/C++ ( icc / icpc ) OR GNU GCC ( gfortran , gcc , g++ ). MPI Implementation: Intel MPI ( impi ) OR OpenMPI / MVAPICH.
Required for calculations including spin-orbit coupling or non-collinear magnetism. To compile all three versions simultaneously, execute: make all Use code with caution. If you only require the standard parallel version, run: make std Use code with caution. tar -zxvf vasp
Run the calculation using your MPI launcher:
tar -xzf vasp.5.4.4.tar.gz cd vasp.5.4.4
Typical build recipes
Start by moving your downloaded source archive to your desired installation directory and unpacking it. tar -xvf vasp.5.4.4.tar.gz cd vasp.5.4.4 Use code with caution.
If you want, I can:
Ensure the FFTW configuration targets the integrated MKL FFTW wrappers: MPI Implementation: Intel MPI ( impi ) OR OpenMPI / MVAPICH