: Use -O2 for stability; NSC documentation suggests avoiding -O3 with certain Intel 2018 compilers due to convergence issues.
# Source the Intel environment (paths may vary) source /opt/intel/oneapi/setvars.sh
Installing VASP 5.4.4 is a rite of passage for computational materials scientists. By carefully constructing a makefile.include tailored for Intel oneAPI and MKL, you achieve a balance of correctness and performance. Always, always validate your binary with the testsuite and a simple convergence test across core counts.
make std
You can create a vasp.conf file by copying the example file provided with the VASP distribution:
Create a file named makefile.include with the following content.
Before starting, ensure your system has the necessary and libraries : Fortran compiler (e.g., ifort or gfortran ) MPI support (e.g., Intel MPI or OpenMPI) Numerical libraries : BLAS, LAPACK, and ScaLAPACK FFT library : Typically FFTW or the Intel MKL interface