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Prepare for the change of the NAMD reduction interface

Open HanatoK opened this issue 4 months ago • 1 comments

David Clark from NVIDIA is working on extending the GPU-resident code to multiple nodes. He has proposed to refactor and unify the reductions of energies and virials in NAMD, as the old NodeReduction class only works for the single-node code path. I have proposed to change NAMD_VERSION_NUMBER to 34471682L after David Clark's MR (see https://gitlab.com/tcbgUIUC/namd/-/commit/e81f36cc733d884f2aa2699449a61fa4c68483dc on a hackathon branch). This PR changes the colvarproxy_namd.* to check the NAMD_VERSION_NUMBER to determine whether NodeReduction should be used.

HanatoK avatar Oct 17 '24 14:10 HanatoK