Line data    Source code

       1             : /* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
       2             :    Copyright (c) 2017-2023 The plumed team
       3             :    (see the PEOPLE file at the root of the distribution for a list of names)
       4             : 
       5             :    See http://www.plumed.org for more information.
       6             : 
       7             :    This file is part of plumed, version 2.
       8             : 
       9             :    plumed is free software: you can redistribute it and/or modify
      10             :    it under the terms of the GNU Lesser General Public License as published by
      11             :    the Free Software Foundation, either version 3 of the License, or
      12             :    (at your option) any later version.
      13             : 
      14             :    plumed is distributed in the hope that it will be useful,
      15             :    but WITHOUT ANY WARRANTY; without even the implied warranty of
      16             :    MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
      17             :    GNU Lesser General Public License for more details.
      18             : 
      19             :    You should have received a copy of the GNU Lesser General Public License
      20             :    along with plumed.  If not, see <http://www.gnu.org/licenses/>.
      21             : +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */
      22             : #ifndef __PLUMED_core_DomainDecomposition_h
      23             : #define __PLUMED_core_DomainDecomposition_h
      24             : 
      25             : #include "ActionForInterface.h"
      26             : #include "tools/Communicator.h"
      27             : 
      28             : namespace PLMD {
      29             : 
      30             : class ActionToPutData;
      31             : class ActionAtomistic;
      32             : 
      33             : class DomainDecomposition : public ActionForInterface {
      34             : private:
      35             :   class DomainComms : public Communicator {
      36             :   public:
      37             :     bool on;
      38             :     bool async;
      39             : 
      40             :     std::vector<Communicator::Request> mpi_request_positions;
      41             :     std::vector<Communicator::Request> mpi_request_index;
      42             : 
      43             :     std::vector<double> positionsToBeSent;
      44             :     std::vector<double> positionsToBeReceived;
      45             :     std::vector<int>    indexToBeSent;
      46             :     std::vector<int>    indexToBeReceived;
      47             :     operator bool() const {
      48      695412 :       return on;
      49             :     }
      50        2176 :     DomainComms(): on(false), async(false) {}
      51             :     void enable(Communicator& c);
      52             :   };
      53             :   DomainComms dd;
      54             :   long int ddStep;
      55             : 
      56             :   std::vector<int>    gatindex;
      57             : /// Map global indexes to local indexes
      58             : /// E.g. g2l[i] is the position of atom i in the array passed from the MD engine.
      59             : /// Called "global to local" since originally it was used to map global indexes to local
      60             : /// ones used in domain decomposition. However, it is now also used for the NAMD-like
      61             : /// interface, where only a small number of atoms is passed to plumed.
      62             :   std::vector<int> g2l;
      63             : 
      64             :   unsigned shuffledAtoms;
      65             : 
      66             :   bool asyncSent;
      67             :   bool unique_serial; // use unique in serial mode
      68             : /// Are g2l and shuffledAtoms consistent with gatindex
      69             :   bool g2lIsValid;
      70             : /// Are unique, forced_unique and the corresponding indexes up to date with the atoms requested by the actions
      71             :   bool uniqueListsValid;
      72             : /// Is allActiveUnique up to date
      73             :   bool allActiveValid;
      74             : /// Is any active action using atoms (the same on all ranks)
      75             :   bool atomsNeeded;
      76             : /// This holds the list of unique atoms that are local to this rank
      77             :   std::vector<AtomNumber> unique;
      78             : /// The position of the atoms in unique in the arrays passed from the MD code
      79             :   std::vector<unsigned> uniq_index;
      80             : /// This holds the list of atoms that have a force on
      81             :   std::vector<AtomNumber> forced_unique;
      82             : /// The position of the atoms in forced_unique in the arrays passed from the MD code
      83             :   std::vector<unsigned> forced_uniq_index;
      84             : /// The atoms requested by all the active actions, including those that are not local (used with domain decomposition)
      85             :   std::vector<AtomNumber> allActiveUnique;
      86             : /// A buffer used when the list of active atoms has to be rebuilt
      87             :   std::vector<AtomNumber> activeAtomsBuffer;
      88             : /// The state of each action when the lists were built: 0 inactive or without atoms, 1 active, 2 active and applying forces
      89             :   std::vector<unsigned char> actionState;
      90             : /// The values that are exchanged between the domains in share and received in wait
      91             :   std::vector<Value*> values_to_get;
      92             : /// This holds the list of actions that are set from this action
      93             :   std::vector<ActionToPutData*> inputs;
      94             : /// This holds all the actions that read atoms
      95             :   std::vector<ActionAtomistic*> actions;
      96             : /// The list that holds all the atom indexes we need
      97             :   std::vector<int> fullList;
      98             : /// Are all the atoms local and in the order of their index
      99             :   bool allAtomsAreLocal() const ;
     100             : /// The lists of atoms must be rebuilt at the next share
     101             :   void invalidateUniqueLists();
     102             : /// Compute uniq_index and forced_uniq_index
     103             :   void setIndexesInMDArrays();
     104             : /// Rebuild the lists of atoms if the active actions or their atoms changed, returns true if they were rebuilt
     105             :   bool updateUniqueLists();
     106             : /// Did an active action request different atoms after the lists were built
     107             :   bool activeAtomsChangedSinceShare() const ;
     108             : /// This actually does the sharing of the data across the domains, either all the atoms or those in unique
     109             :   void shareValues( const bool& allAtoms );
     110             : /// Get all the atoms in the input that are active at this time
     111             :   void getAllActiveAtoms( std::vector<AtomNumber>& u );
     112             : public:
     113             :   static void registerKeywords(Keywords& keys);
     114             :   explicit DomainDecomposition(const ActionOptions&ao);
     115             :   void setStart( const std::string& name, const unsigned& sss) override ;
     116             :   void setStride( const std::string& name, const unsigned& sss) override ;
     117             :   void resetForStepStart() override ;
     118             :   bool setValuePointer( const std::string& name, const TypesafePtr & ) override ;
     119             :   bool setForcePointer( const std::string& name, const TypesafePtr & ) override ;
     120             :   unsigned getNumberOfForcesToRescale() const override ;
     121             :   void share() override ;
     122             :   void shareAll() override ;
     123             :   void wait() override ;
     124             :   void reset() override ;
     125             :   void writeBinary(std::ostream&o) override ;
     126             :   void readBinary(std::istream&i) override ;
     127             :   void apply() override ;
     128             :   void setAtomsNlocal(int n);
     129             :   void setAtomsGatindex(const TypesafePtr & g,bool fortran);
     130             :   void setAtomsContiguous(int start);
     131             :   void Set_comm(Communicator& comm) override ;
     132             :   void broadcastToDomains( Value* val );
     133             :   void sumOverDomains( Value* val );
     134             :   const long int& getDdStep() const ;
     135             :   const std::vector<int>& getGatindex() const ;
     136             :   void createFullList(const TypesafePtr & x);
     137             :   void getFullList(const TypesafePtr & x);
     138             :   void clearFullList();
     139        1858 :   bool onStep() const override {
     140        1858 :     return getNumberOfAtoms()>0;
     141             :   }
     142             :   unsigned getNumberOfAtoms() const;
     143        5468 :   DomainDecomposition* castToDomainDecomposition() noexcept final {
     144        5468 :     return this;
     145             :   }
     146             : };
     147             : 
     148             : }
     149             : #endif