VASP 5.4.4 is sensitive to the order of libraries in the makefile.include . The safest order is: -lfftw3 -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lpthread .
By default, VASP 5.4.4 compiles as pure MPI. To enable OpenMP (shared memory) for multi-threaded nodes: Add -D_OPENMP to CPP_OPTIONS and -qopenmp to FFLAGS . Then set OMP_NUM_THREADS at runtime. vasp.5.4.4.tar.gz
Group leaders can apply for a VASP license through the official VASP website . Upon approval, the group gains access to the VASP Portal, from which the source code, including vasp.5.4.4.tar.gz , can be downloaded. VASP 5
tar -xzf vasp.5.4.4.tar.gz cd vasp.5.4.4 To enable OpenMP (shared memory) for multi-threaded nodes:
Version 5.4.4 arrived as a "best of both worlds" release. It stabilized the new features introduced in VASP 5.4 (such as the SCAN meta-GGA functional and improved DFT-D4 dispersion correction) while maintaining compatibility with legacy compiler toolchains. Many researchers still prefer vasp.5.4.4.tar.gz over newer versions (6.x) because the latter introduced the HDF5 dependency for output files, which—while powerful—broke many post-processing workflows.