Prepare for the change of the NAMD reduction interface #732
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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 changeNAMD_VERSION_NUMBER
to34471682L
after David Clark's MR (see https://gitlab.com/tcbgUIUC/namd/-/commit/e81f36cc733d884f2aa2699449a61fa4c68483dc on a hackathon branch). This PR changes thecolvarproxy_namd.*
to check theNAMD_VERSION_NUMBER
to determine whetherNodeReduction
should be used.