WIP: Integrate support for GlobalMaster and CUDAGlobalMaster#914
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WIP: Integrate support for GlobalMaster and CUDAGlobalMaster#914giacomofiorin wants to merge 4 commits into
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Currently, GlobalMaster (GM) is a required component of the default interface between NAMD and Colvars; this class interacts with the class
colvarproxy_namdto communicate all data related to atoms, groups and unit cell.PR #783 introduces an alternative interface that is much faster in GPU-resident runs, but does not support the other use cases (pure CPU or GPU-offload) plus some specialized features of GlobalMaster. Additionally, the CUDAGlobalMaster (CUDAGM) client introduced in that PR uses a different class to interact with Colvars, called
colvarproxy_impl, which duplicates some but not all of the code ofcolvarproxy_namd.This PR, currently still in progress, aims to unify the
colvarproxy_implandcolvarproxy_namdclasses, so that the end product (still calledcolvarproxy_namdfor consistency) can handle both GM and CUDAGM interfaces.