Tempering update (#441)

* added exchange_map parameter * added part to output for tempering * trying to output exchanges * added exchange statistics to out-file regarding parallel tempering exchanges * updated exchange statistics for parallel tempering * changed to small letters for xyzqi etc. in tempering argument in schema.yml file * fixed 3 first comments in PR #441 * update to tempering print out file * modified move.h * fixed missing bracket * error fixed * fixed errors with writing to exchange file for tempering --------- Co-authored-by: IVinterbladh <[email protected]> Co-authored-by: IVinterbladh <[email protected]>
mlund · Jul 18, 2024 · 2a09f79 · 2a09f79
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diff --git a/.vscode/settings.json b/.vscode/settings.json
@@ -106,6 +106,9 @@
         "utility": "cpp",
         "stop_token": "cpp",
         "tensorsymmetry": "cpp",
-        "core": "cpp"
-    }
+        "core": "cpp",
+        "shared_mutex": "cpp",
+        "cfenv": "cpp"
+    },
+    "C_Cpp.errorSquiggles": "disabled"
 }
diff --git a/docs/_docs/moves.md b/docs/_docs/moves.md
@@ -352,6 +352,9 @@ Support for fluctuating number of particles, i.e.
 grand canonical moves is currently untested and should be
 considered experimental.
 
+#Exchange statistics
+In the output file, the acceptance and attempts of an exchange direction can be found under exchange in temper;moves. Next, the first tap under  exchangempi gives which mpi box the outfile represents (ex. 0, 1,...). Under this number the tab exchanges all executed temper movements are listed. For each movement two placeholders  are given, which represents the mpi's the tempering algorithm tries to switch. If the tempering move was not accepted, both the placeholders will be -1. When the tempering move is accepted do the placeholders contain the numbers of the interchanged mpi's. In faunus/examples/temper there is a notebook "temper\_exchange\_statistics.ipynb" illustrating how this aquired data can be used to study how the mpi's are exchanged.  
+
 
 ## Volume Move
 

diff --git a/docs/schema.yml b/docs/schema.yml
@@ -880,10 +880,13 @@ properties:
                             default: isotropic
                         format:
                             type: string
-                            enum: [XYZQI, XYZQ, XYZ]
-                            default: XYZQI
-                            description: "Which particle properties to exchange (I=atom id, Q=charge)"
-
+                            enum: [xyzqi, xyzq, xyz]
+                            default: xyzqi
+                            description: "Which particle properties to exchange (i=atom id, q=charge)"
+                        file:
+                            type: string
+                            pattern: "(.*?)\\.(dat|dat.gz))$"
+                            description: "file with exchange statistics from tempering"
                     additionalProperties: false
                     type: object
 

diff --git a/src/move.cpp b/src/move.cpp
@@ -878,7 +878,7 @@ void ParallelTempering::_move(Change& change)
     }
     partner->generate(mpi.world, slump);
     if (partner->rank.has_value()) {
-        exchangeState(change);
+        exchangeState(change);        
     }
 }
 
@@ -913,18 +913,37 @@ double ParallelTempering::bias([[maybe_unused]] Change& change, double uold, dou
 void ParallelTempering::_accept([[maybe_unused]] Change& change)
 {
     acceptance_map[partner->getPair(mpi.world)] += 1.0;
+    exchange = partner->rank.value();
+    writeToFileStream();
+
 }
 
 void ParallelTempering::_reject([[maybe_unused]] Change& change)
 {
     acceptance_map[partner->getPair(mpi.world)] += 0.0;
+    exchange = -1.0;
+    writeToFileStream();
 }
 
 void ParallelTempering::_from_json(const json& j)
 {
     exchange_particles.setFormat(j.value("format", MPI::ParticleBuffer::Format::XYZQI));
     partner = createMPIPartnerPolicy(j.value("partner_policy", MPI::PartnerPolicy::ODDEVEN));
     volume_scaling_method = j.value("volume_scale", Geometry::VolumeMethod::ISOTROPIC);
+
+    if (filename = j.value("file", ""s); !filename.empty()) {
+        filename = MPI::prefix + filename;
+        stream = IO::openCompressedOutputStream(filename, true); // throws if error
+        *stream << "# step exchange\n"s;
+    }
+}
+
+void ParallelTempering::writeToFileStream() const
+{
+    if (stream) {
+        // file to disk?:
+        *stream << fmt::format("{:d} {:.6E}\n", number_of_attempted_moves , exchange);
+    }
 }
 
 ParallelTempering::ParallelTempering(Space& spc, const MPI::Controller& mpi)

diff --git a/src/move.h b/src/move.h
@@ -576,6 +576,7 @@ class ParallelTempering : public Move
     Geometry::VolumeMethod volume_scaling_method =
         Geometry::VolumeMethod::ISOTROPIC;                               //!< How to scale volumes
     std::map<MPI::Partner::PartnerPair, Average<double>> acceptance_map; //!< Exchange statistics
+
     Random slump; // static instance of Random (shared for all in ParallelTempering)
     void _to_json(json& j) const override;
     void _from_json(const json& j) override;
@@ -587,6 +588,11 @@ class ParallelTempering : public Move
     double exchangeEnergy(double energy_change); //!< Exchange energy with partner
     void exchangeState(Change& change);          //!< Exchange positions, charges, volume etc.
     void exchangeGroupSizes(Space::GroupVector& groups, int partner_rank);
+
+    std::string filename;                           //file name for exchange statistics
+    std::unique_ptr<std::ostream> stream;    //log exchange statistics in file
+    double exchange;  // if no exchange, this is 0              
+    void writeToFileStream() const; //!< Write exchange statistics to file
 
   public:
     explicit ParallelTempering(Space& spc, const MPI::Controller& mpi);