You should see three files: vasp_std , vasp_gam , and vasp_ncl . If you see them, your installation was successful! Step 6: Set Your Environment Variables
std : The standard parallel version for general crystal structure and molecular calculations.
: Intel oneAPI (ifort/ifx and icc/icx) or GNU Compiler Collection (gfortran and gcc). MPI Library : Intel MPI or OpenMPI for parallel execution. vasp 5.4.4 installation
tar -xvf vasp.5.4.4.tar.gz cd vasp.5.4.4 patch -p0 < patch.5.4.4.xxxx Use code with caution. Copied to clipboard
For Intel oneAPI:
For Fast Fourier Transforms (VASP includes a version, but external libraries are often preferred).
MKL linking order incorrect. Solution: Link sequential MKL libraries in the right order: -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lpthread -lm You should see three files: vasp_std , vasp_gam
Common build and runtime pitfalls (and fixes)
Open makefile.include in a text editor and verify or modify the following key parameters: : Intel oneAPI (ifort/ifx and icc/icx) or GNU
vasp - [Arkansas High Performace Computing Center [hpcwiki]]
Maintenance and reproducibility