Dear lammps-user:
I want to use mkl to replace lapack and fftw.But I don’t know how to do this. I have read the manual,but the information about that is not too much.
My intel compiler version is 12.1.4.There are many libs in the …/mkl/lib . I don’t know which one should I choose.And how to use the fft of mkl? I have no idea.

I will very much appreciate any input and help!



The FFTs in LAMMPS already support MKL, i.e. if you
use -DFFT_MKL in your, rather than -DFFT_FFTW.

In the there is also a FFT_LIB setting you would
set, for something like -lmkl, with a path to where it is on your box.

See the build doc pages for more details.