Bug fixes and updates to the GPU package #958
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… builds to support core-shell styles where r2 can be tiny.
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@ndtrung81 please remember to assign this PR to @sjplimp when you are done with testing and it is ready to be merged. thanks, axel. |
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Purpose
This PR contains bug fixes to lj/expand/coul/long its gpu version and the gpu version of coul/long/cs, born/coul/long/cs and born/coul/wolf/cs in the CORESHELL package.
Author(s)
Trung Nguyen (Northwestern)
Backward Compatibility
The changes should not break backward compatibility.
Implementation Notes
The bugs in lj/expand/coul/long and its /gpu version were due to lack of careful testing (my bad, sorry). For core-shell pair styles, the neighbor list builds on the gpu should include distance close to zero and double precision should be enforced in numerous places in the kernels.
Post Submission Checklist
Please check the fields below as they are completed