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Fix 241 (#248)
* speed up of sharing and applying in plumed core the main differences are: - new member of class atoms to track unique local atoms (i.e. all the atoms needed by plumed action in a domain) - positions are retrieved only for unique local atoms - forces are zeroed only for unique local aotms - forces are applied only for unique local atoms in a system of 200K atoms on 4 mpi rank with plumed using only 4 atoms the sharing and applyign time improves by 2 order of magnitudes * removed leftover printf * core: make it a bit faster also without domain decomposition * astyle * fix-241: unique atoms are update only if: - particle decomposition has been updated - domain decomposition has been updated - replica-exchange step - neighbour lists have been updated overall this should make the sharing code even faster * actionAtomistic have now a list of local atoms that is updated on: - neighbour list step - update of the pd/dd list this allow to simplify the loop for the generation of global local list of unique atoms * atoms: small tweaks * fix: reallocate memory less often * fix: for the scalar case there is no need to generate the list of unique atoms * style * few comments
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- src/cltools/Driver.cpp 1 addition, 1 deletionsrc/cltools/Driver.cpp
- src/core/ActionAtomistic.cpp 13 additions, 1 deletionsrc/core/ActionAtomistic.cpp
- src/core/ActionAtomistic.h 11 additions, 0 deletionssrc/core/ActionAtomistic.h
- src/core/Atoms.cpp 63 additions, 25 deletionssrc/core/Atoms.cpp
- src/core/Atoms.h 5 additions, 3 deletionssrc/core/Atoms.h
- src/core/MDAtoms.cpp 25 additions, 0 deletionssrc/core/MDAtoms.cpp
- src/core/MDAtoms.h 7 additions, 0 deletionssrc/core/MDAtoms.h
- src/core/PlumedMain.cpp 0 additions, 2 deletionssrc/core/PlumedMain.cpp
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