Yaser Afshar

@jrgissing can you update this PR with the latest master?

> @jrgissing (2) I thought you would store the label map as an actual C++ map, and not a vector of strings. I'm thinking if someone has labels for 50...

@jrgissing Can you also update the `mass command` to accept type label as well? I think it will be very convenient to have that, currently, it is not easy to...

This PR looks good to me. @jrgissing @akohlmey, is there any plan to add the provided examples to LAMMPS? or should we add them as unit tests?

@peastman I ran the OpenCL tests on NVIDIA H100-80G & A100-80G using Intel OpenCL, and all the tests passed. I think to route cause this issue, we should look at...

@peastman, did you finish your fixes? I would be happy to help if you need a new pair of eyes or extra help.

I will check this issue. I found a similar issue at https://github.com/openmm/openmm/blob/162b7c37eda7a4faaa47264688683608fe449b3a/platforms/common/src/kernels/pme.cc#L61 where I used volatile to avoid wrong values in the data array.

@peastman, would you mind telling me by adding the `volatile`, how much of the performance drop you observed? I am working on this issue and as soon as I find...

@peastman, yes the compiler team found the issue and the solution will be available soon. I will update here

@peastman the issue has been fixed and will be available publicly with the release of oneAPI v2025 probably in Nov or Q4 2024 time frame. Thanks for reporting this issue...