BASIS2 and GPUs - again

Questions
#1

I’ve asked this in the past and received no answer.

Utilization of BASIS2 is not useful for large systems since the GPUs are not used.

Is there any thought being given or any plans in place for using GPUs for BASIS2 calculations?

#2

Found the following in the output:

WARNING: BrianQC module will not be invoked for the SCF part
as one of the requested features requires GEN_SCFMAN = FALSE.

and this gem in the manual:

Added warning for BrianQC jobs if the feature is not supported GEN_SCFMAN = FALSE

How do I get around this?

#3

It means some feature you are trying to use is not implemented in the new SCF code (which is called GEN_SCFMAN), whereas GPU support through Brian QC is only available in the new code. We are gradually migrating all features to the new code but I can’t provide a timeline. If you provide an input file (even without the molecule), I can probably tell you what the feature is that hasn’t been ported to the new code.

#4

Hello John,
What’s the best way to send the input and output files. How hard would it be to change the code to allow GPU use with BASIS2? I’ve reached a point where I could be sufficiently motivated to do that if it’s not a gargantuan task.

Thanks.

Jim

#5

I’m not sure, because there are different integral types (for the basis-set projection) that don’t arise in other contexts. Best to contact Q-Chem support for that kind of question.

#6

I think BASIS2 doesn’t work with GEN_SCFMAN, which is the issue here.

#7

That is correct. Projection part isn’t in GEN_SCFMAN

#8

Thanks for the replies. Since I have access to the code, as a developer, how nasty would it be to create a modification that would allow BASIS2 to work with GPUs?