What's the tolerance used by the testsuite?

Questions regarding the compilation of VASP on various platforms: hardware, compilers and libraries, etc.


Moderators: Global Moderator, Moderator

Post Reply
Message
Author
hszhao.cn@gmail.com
Full Member
Full Member
Posts: 189
Joined: Tue Oct 13, 2020 11:32 pm

What's the tolerance used by the testsuite?

#1 Post by hszhao.cn@gmail.com » Tue Feb 22, 2022 3:02 pm

Dr. Fortran Steve Lionel told me the following:
If the VASP validation test is looking for an exact FP value, that’s its error. If it accepts a small variation, perhaps the range needs to be widened a bit to accommodate more advanced vectorizations.
So I want to know the tolerance used by the testsuite, and wonder if the tolerance range needs to be widened a bit to accommodate more advanced vectorizations, say, AVX512 and similar scenarios.

Regards,
HZ

ferenc_karsai
Global Moderator
Global Moderator
Posts: 460
Joined: Mon Nov 04, 2019 12:44 pm

Re: What's the tolerance used by the testsuite?

#2 Post by ferenc_karsai » Tue Mar 01, 2022 7:14 am

One has to be very cautious when widening the tolerance for the testsuite. Test suites should be as "universal" as possible so it's often better to tweak the parameters and make the affected examples more "stable".

All the tolerances are set in testsuite/runtest.

Post Reply