Page 1 of 1
Should I use the exactly same Intel MKL link line and compiler options to compile vasp and its 3rd interfaced libraries?
Posted: Mon Feb 21, 2022 12:42 pm
by hszhao.cn@gmail.com
It is well known that VASP has several optional features that interface with several
third libraries, some of which also support/require Intel MKL for more efficient computing and data processing, for example, wannier90.
So, I want to know, in these situations, should I use the exactly same Intel MKL link line and compiler options to compile vasp and its 3rd interfaced libraries?
Regards,
HZ
Re: Should I use the exactly same Intel MKL link line and compiler options to compile vasp and its 3rd interfaced librar
Posted: Tue Mar 01, 2022 6:10 am
by ferenc_karsai
Yes it's definitely wise to do that.
Re: Should I use the exactly same Intel MKL link line and compiler options to compile vasp and its 3rd interfaced librar
Posted: Thu Mar 03, 2022 7:24 am
by hszhao.cn@gmail.com
Thank you for your comment. But I think this should be regarded as a good practice if vasp compilation uses a dynamic link 3rd library. As for the static 3rd library interfaced with vasp, say,
libwannier.a, I've given the following explanation
here:
If I understand correctly, the static library libwannier.a will be linked as is into vasp, and the MKL settings of vasp will only affect the stuff in vasp itself. This will also be the behavior of the MKL subroutine, which will be used for subsequent calls of these third-party libraries from within vasp. To summarize: In terms of the MKL feature invoked, merging a static library into another program with different MKL link settings does not interfere with each other.
Regards,
HZ