Hi here,
Currently, I am undertaking the task of compiling VASP.6.4.2 with the Intel oneAPI toolkit. I’ve come across multiple instances in conventional instructions indicating the necessity to prepare and compile Intel Optimised BLAS95, LAPACK95, and FFTW libraries, inclusive of their respective Interface Wrapper Libraries, say, the tutorial here:
Step 3: Prepare the Intel Optimised BLAS95, LAPACK95 and FFTW.
Compiling Intel BLAS95 and LAPACK95 Interface Wrapper Library
Compiling Intel FFTW3 and FFTW2 Interface Wrapper Library
And I also noticed the similar note here:
However, my understanding suggests that the Math Kernel Library (MKL) included in Intel’s oneAPI encompasses optimized implementations of BLAS, LAPACK, and FFTW. The MKL offers Fortran 95 interfaces for BLAS and LAPACK and has FFTW interface wrappers for FFTW, enabling FFTW API calls to run MKL’s FFT routines.
Considering the above, I would appreciate it if you can clarify whether it is still necessary to compile Intel Optimised BLAS95, LAPACK95, and FFTW libraries separately when utilizing Intel oneAPI toolkits inclusive of MKL. Can I proceed utilizing the MKL libraries directly? Would the necessity be contingent on whether VASP is adapted to Intel’s oneAPI?
Your guidance and clarification on this matter would be highly beneficial as I aim to deploy the most efficient approach for this compilation process.
See here for the related discussion.
Best regards,
Zhao