Standard choices include ifort (Intel) or gfortran (GNU).
Intel oneAPI HPC Toolkit (contains ifort or ifx , and icc or icx ) or GCC (gfortran/gcc). MPI Library: Intel MPI or OpenMPI.
You should see:
VASP 5.4.4 uses a centralized configuration file called makefile.include . You must select a template from the arch/ directory that matches your system. : cp arch/makefile.include.linux_intel ./makefile.include Use code with caution. Copied to clipboard For GNU Compilers : cp arch/makefile.include.linux_gnu ./makefile.include Use code with caution. Copied to clipboard
export OMP_NUM_THREADS=2 mpirun -np 16 vasp_std # 16 MPI ranks, each with 2 OpenMP threads vasp 5.4.4 installation
With your makefile.include ready, you compile VASP in stages. This allows you to catch errors early.
For those who need peak performance, consider these tweaks: Standard choices include ifort (Intel) or gfortran (GNU)
Note: Running this command without standard input files (INCAR, POSCAR, POTCAR, KPOINTS) will terminate with an error message from VASP, which confirms the binary is successfully compiled and executable. Troubleshooting Common Errors Error: cannot find -lmkl_blacs_intelmpi_lp64 : The compiler cannot find the Intel MKL library path.
: You must possess a valid VASP license to download the source code. You should see: VASP 5
Once your makefile.include is ready, the compilation process is straightforward. VASP provides several build targets:
Now, edit the makefile.include file in a text editor (e.g., nano , vim , or vi ). This is the most critical step.