Line data    Source code

       1             : /* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
       2             :    Copyright (c) 2011-2026 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_bias_MetaDRestart_h
      23             : #define __PLUMED_bias_MetaDRestart_h
      24             : 
      25             : #include <string>
      26             : #include <vector>
      27             : 
      28             : namespace PLMD {
      29             : 
      30             : class Action;
      31             : class Keywords;
      32             : class OFile;
      33             : class Value;
      34             : 
      35             : namespace bias {
      36             : 
      37             : class MetaDBiasGrid;
      38             : class MetaDHillSchedule;
      39             : class MetaDHillsFiles;
      40             : 
      41             : /// The multiple walkers of METAD and PBMETAD: they share their hills through the hills files (WALKERS_N), each
      42             : /// walker reading the files of the others every WALKERS_RSTRIDE steps, or through MPI (WALKERS_MPI), the walkers
      43             : /// being the replicas, which all add the hills of all of them and write them in the same files.
      44         368 : struct MetaDWalkers {
      45             :   /// number of walkers sharing hills through files (WALKERS_N)
      46             :   int n=1;
      47             :   /// directory with the hills files (WALKERS_DIR; with WALKERS_MPI the directory of the first replica, if not given)
      48             :   std::string dir;
      49             :   /// id of this walker (WALKERS_ID)
      50             :   int id=0;
      51             :   /// stride for reading the hills files of the other walkers (WALKERS_RSTRIDE)
      52             :   int rstride=1;
      53             :   /// MPI version (WALKERS_MPI)
      54             :   bool mpi=false;
      55             :   /// number of MPI walkers, and index of this one (the replica index)
      56             :   unsigned mpi_nw=0;
      57             :   unsigned mpi_id=0;
      58             :   static void registerKeywords(Keywords& keys);
      59             :   /// parse the WALKERS_* keywords
      60             :   void parse(Action& action);
      61             :   /// check the keywords, write them on the log, and set the MPI walkers
      62             :   void setup(Action& action);
      63             :   /// the walkers share files (hills and grids), which are written and read without the suffix of the replica
      64             :   bool shareFiles() const {
      65         982 :     return n>1 || mpi;
      66             :   }
      67             :   /// with WALKERS_MPI the shared files are written by the first walker only
      68             :   bool writesFiles() const {
      69         657 :     return !(mpi && mpi_id>0);
      70             :   }
      71             :   /// with WALKERS_N, the steps when the hills files of the other walkers are read (and the own one flushed)
      72             :   bool isReadStep(long long int step) const {
      73      127737 :     return n>1 && step%rstride==0;
      74             :   }
      75             :   /// the name of the file of a walker: name.walker with WALKERS_N, in dir if given (WALKERS_N or WALKERS_MPI)
      76             :   std::string getFileName(const std::string& name, int walker) const;
      77             :   /// the current directory of the first replica, so that all the walkers use the same files (the replicas
      78             :   /// can run in different directories); to be called by all the processes of all the replicas
      79             :   std::string firstReplicaDirectory(Action& action) const;
      80             :   /// with WALKERS_MPI and RESTART, an error if the walkers did not all make the same choice (e.g. reading a grid);
      81             :   /// to be called by all the processes of all the replicas
      82             :   void checkSameChoice(Action& action, bool choice, const std::string& what) const;
      83             :   /// open a file written by this walker (hills or grid): shared files are opened without the suffix of the replica,
      84             :   /// and the walkers that do not write them write on /dev/null
      85             :   void openOutput(Action& action, OFile& file, const std::string& name) const;
      86             : };
      87             : 
      88             : /// Read the bias from a grid file (METAD: GRID_RFILE, PBMETAD: one of GRID_RFILES), on the lattice of the grid given
      89             : /// in input (see MetaDBiasGrid::read). With WALKERS_MPI, a relative path is in the directory of the first replica, so
      90             : /// that all the walkers read the same file. Returns the numbers of hills of the other walkers in the grid (WALKERS_N,
      91             : /// see MetaDHillsFiles::getGridComment), or an empty vector.
      92             : std::vector<long long> readBiasGrid(Action& action, const MetaDWalkers& walkers, MetaDBiasGrid& grid, const std::string& filename,
      93             :                                     const std::string& funcl, const std::vector<Value*>& args, const std::vector<std::string>& gmin,
      94             :                                     const std::vector<std::string>& gmax, const std::vector<unsigned>& gbin, bool sparse, bool spline,
      95             :                                     bool nobounds);
      96             : 
      97             : /// The hills files of a bias when the action starts (METAD: one, PBMETAD: one for each family)
      98         914 : struct MetaDHillsInput {
      99             :   /// the hills files, with the bias to which their hills are added (see MetaDHillsFiles::setBias)
     100             :   MetaDHillsFiles* files=nullptr;
     101             :   /// the name of the hills file (FILE)
     102             :   std::string name;
     103             :   /// the numbers of hills of the other walkers in the grid read from file (see readBiasGrid)
     104             :   std::vector<long long> gridWalkerHills;
     105             : };
     106             : 
     107             : /// Open the hills files of all the walkers when the action starts, and read them:
     108             : /// - with RESTART, the hills of all the files are added to the bias (a missing file is an error);
     109             : /// - with RESTART and the bias read from grid files, the hills files of this walker are scanned, for the time of the
     110             : ///   last hill and for the statistics of ADAPTIVE=DIFF, and the hills of the other walkers that are not in the grids
     111             : ///   are added (WALKERS_N: their numbers are in the grid files; for older grid files, those up to the last hill of
     112             : ///   this walker are assumed to be in the grids).
     113             : /// The time of the last hill of the files of this walker is given to schedule (with WALKERS_MPI, the same for all the
     114             : /// walkers). Then the incomplete last line of these files (an interrupted run) is removed, and they are closed, to be
     115             : /// written. With WALKERS_MPI and no WALKERS_DIR, the files with a relative path are in the directory of the first
     116             : /// replica (walkers.dir is set). To be called by all the processes of all the replicas.
     117             : void readHillsAtStart(Action& action, MetaDWalkers& walkers, const std::vector<MetaDHillsInput>& inputs, bool restartedFromGrid,
     118             :                       MetaDHillSchedule& schedule);
     119             : 
     120             : /// WALKERS_N: add the hills that the other walkers have written in their files since the last read
     121             : /// (the files that did not exist yet are opened, if they exist now)
     122             : void readOtherWalkersHills(Action& action, const MetaDWalkers& walkers, const std::vector<MetaDHillsFiles*>& files);
     123             : 
     124             : }
     125             : }
     126             : 
     127             : #endif