export OMP_NUM_THREADS=2 mpirun -np 16 vasp_std # 16 MPI ranks, each with 2 OpenMP threads
Key makefile.include parameters and options vasp 5.4.4 installation
For Fast Fourier Transforms (VASP includes a version, but external libraries are often preferred). export OMP_NUM_THREADS=2 mpirun -np 16 vasp_std # 16
directory. Choose the one that matches your system and copy it to the root directory as makefile.include VASP - Vienna Ab initio Simulation Package For Intel Compilers: cp arch/makefile.include.linux_intel ./makefile.include For GNU/OpenMPI: cp arch/makefile.include.linux_gnu ./makefile.include VASP - Vienna Ab initio Simulation Package Key Modifications: Compiler Flags: vasp 5.4.4 installation
Example module file ( vasp/5.4.4.lua ):
Before touching the source, verify these components. Version mismatches are the #1 source of "inexplicable" errors.
Edit makefile.include to contain:
