QMCPACK
[WIP] LCAO simple ompBLAS gemm
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Proposed changes
Adding call to simple device-side gemm in LCAO routines to avoid data transfer
What type(s) of changes does this code introduce?
Delete the items that do not apply
- Bugfix
- New feature
Does this introduce a breaking change?
- Yes
- No
What systems has this change been tested on?
Checklist
Update the following with a yes where the items apply. If you're unsure about any of them, don't hesitate to ask. This is simply a reminder of what we are going to look for before merging your code.
- Yes/No. This PR is up to date with current the current state of 'develop'
- Yes/No. Code added or changed in the PR has been clang-formatted
- Yes/No. This PR adds tests to cover any new code, or to catch a bug that is being fixed
- Yes/No. Documentation has been added (if appropriate)
I would still like to see the plumbing for rocblas, cublas etc. here with this as a fallback. Wouldn't the former just be faster in terms of getting to working accelerated code? If there is some quirk that makes this fallback option preferred it would be best to put the rationale in the PR comments. We need to minimize the amount of "standard numeric library" code that we write ourselves, so if we (you) are writing some we should be very clear about why.
@prckent agreed. For the moment, getting the calculation on the GPU and sorting out data movement take precedence.
Fair enough. Then the key thing is to make sure this has reasonable testing and that any parts of the API that are not implemented have aborts (hopefully none are needed, but we need to be pragmatic about the amount of effort.)
@kgasperich please have a final pass to see if there is anything you would like to change before merging.
I changed offload to a runtime option. This means all the ifdef still needs to be resolved. For now, non-offload is routed to the single walker fallback this is still not optimal but should work good enough.