Revert "Merge branch 'MPIPT_w_NVT' into MPIPT"

This reverts commit 4fdda0f, reversing
changes made to 7d29f6e.

CMake/FileLists.cmake

@@ -32,7 +32,6 @@ set(sources
    src/NoEwald.cpp
    src/OutConst.cpp
    src/OutputVars.cpp
-   src/ParallelTemperingMPIMethods.cpp
    src/ParallelTemperingPreprocessor.cpp
    src/PDBSetup.cpp
    src/PDBOutput.cpp
@@ -113,7 +112,6 @@ set(headers
    src/OutConst.h
    src/OutputAbstracts.h
    src/OutputVars.h
-   src/ParallelTemperingMPIMethods.h
    src/ParallelTemperingPreprocessor.h
    src/PDBConst.h
    src/PDBOutput.h
@@ -164,7 +162,6 @@ set(headers
    src/moves/MoleculeTransfer.h
    src/moves/MoveBase.h
    src/moves/MultiParticle.h
-   src/moves/ParallelTempering.h
    src/moves/Regrowth.h
    src/moves/Rotation.h
    src/moves/Translate.h

src/ConfigSetup.cpp

@@ -1743,25 +1743,7 @@ void ConfigSetup::Init(const char *fileName, MultiSim *& multisim)
                out.restart.settings.frequency);
       } else
         printf("%-40s %-s \n", "Info: Printing restart coordinate", "Inactive");
-    } else if (CheckString(line[0], "ParallelTemperingFreq")) {
-      out.parallelTempering.enable = checkBool(line[1]);
-      if(line.size() == 3){
-        out.parallelTempering.frequency = stringtoi(line[2]);
-        multisim->nst = out.parallelTempering.frequency;
-      }
-      if(out.parallelTempering.enable && (line.size() == 2)) {
-        if(sys.step.total > 1000) {
-          out.parallelTempering.frequency = (ulong)sys.step.total / 1000;
-        } else {
-          out.parallelTempering.frequency = (ulong)sys.step.total / 100;
-        }
-      }
-      if(out.parallelTempering.enable) {
-        printf("%-40s %-lu \n", "Info: Parallel Tempering frequency",
-               out.parallelTempering.frequency);
-      } else
-        printf("%-40s %-s \n", "Info: Parallel Tempering", "Inactive");
-      } else if(CheckString(line[0], "ConsoleFreq")) {
+    } else if(CheckString(line[0], "ConsoleFreq")) {
       out.console.enable = checkBool(line[1]);
       if(line.size() == 3)
         out.console.frequency = stringtoi(line[2]);

src/ConfigSetup.h

@@ -168,7 +168,7 @@ struct Step {
 //Holds the percentage of each kind of move for this ensemble.
 struct MovePercents {
   double displace, rotate, intraSwap, intraMemc, regrowth, crankShaft,
-  multiParticle;
+    multiParticle;
   bool multiParticleEnabled;
 #ifdef VARIABLE_VOLUME
   double volume;
@@ -377,11 +377,7 @@ struct Statistics {
 struct Output {
   SysState state, restart;
   Statistics statistics;
-  #if GOMC_LIB_MPI
-  EventSettings console, checkpoint, parallelTempering;
-  #else
   EventSettings console, checkpoint;
-  #endif
 };
 
 }

src/MoveConst.h

@@ -12,7 +12,7 @@ along with this program, also can be found at <http://www.gnu.org/licenses/>.
 
 #include <vector>
 #include <string>
-#include "GOMC_Config.h"
+
 
 namespace mv
 {
@@ -34,13 +34,7 @@ const uint INTRA_SWAP = 3;
 const uint REGROWTH = 4;
 const uint INTRA_MEMC = 5;
 const uint CRANKSHAFT = 6;
-#if GOMC_LIB_MPI
-const uint PARALLEL_TEMPERING = 7;
-const uint MOVE_KINDS_TOTAL = 8;
-const uint MOVE_KINDS_TOTAL_EXCLUDING_PARALLEL_TEMPERING = 7;
-#else
 const uint MOVE_KINDS_TOTAL = 7;
-#endif
 #elif ENSEMBLE == GCMC
 const uint INTRA_SWAP = 3;
 const uint REGROWTH = 4;
@@ -49,13 +43,7 @@ const uint CRANKSHAFT = 6;
 const uint MEMC = 7;
 const uint MOL_TRANSFER = 8;
 const uint CFCMC = 9;
-#if GOMC_LIB_MPI
-const uint PARALLEL_TEMPERING = 10;
-const uint MOVE_KINDS_TOTAL = 11;
-const uint MOVE_KINDS_TOTAL_EXCLUDING_PARALLEL_TEMPERING = 10;
-#else
 const uint MOVE_KINDS_TOTAL = 10;
-#endif
 #elif ENSEMBLE == GEMC
 const uint VOL_TRANSFER = 3;
 const uint INTRA_SWAP = 4;
@@ -65,27 +53,15 @@ const uint CRANKSHAFT = 7;
 const uint MEMC = 8;
 const uint MOL_TRANSFER = 9;
 const uint CFCMC = 10;
-#if GOMC_LIB_MPI
-const uint PARALLEL_TEMPERING = 11;
-const uint MOVE_KINDS_TOTAL = 12;
-const uint MOVE_KINDS_TOTAL_EXCLUDING_PARALLEL_TEMPERING = 11;
-#else
 const uint MOVE_KINDS_TOTAL = 11;
-#endif
 #elif ENSEMBLE == NPT
 const uint VOL_TRANSFER = 3;
 const uint INTRA_SWAP = 4;
 const uint REGROWTH = 5;
 const uint INTRA_MEMC = 6;
 const uint CRANKSHAFT = 7;
-#if GOMC_LIB_MPI
-const uint PARALLEL_TEMPERING = 8;
-const uint MOVE_KINDS_TOTAL = 9;
-const uint MOVE_KINDS_TOTAL_EXCLUDING_PARALLEL_TEMPERING = 8;
-#else
 const uint MOVE_KINDS_TOTAL = 8;
 #endif
-#endif
 
 const uint BOX0 = 0;
 const uint BOX1 = 1;

src/MoveSettings.cpp

@@ -122,11 +122,7 @@ void MoveSettings::AdjustMoves(const uint step)
   //Check whether we need to adjust this move's scaling.
   if ((step + 1) % perAdjust == 0) {
     for(uint b = 0; b < BOX_TOTAL; b++) {
-      #if GOMC_LIB_MPI
-      for (uint m = 0; m < mv::MOVE_KINDS_TOTAL_EXCLUDING_PARALLEL_TEMPERING; ++m) {
-      #else
       for (uint m = 0; m < mv::MOVE_KINDS_TOTAL; ++m) {
-      #endif
         for(uint k = 0; k < totKind; k++) {
           Adjust(b, m, k);
         }

src/MoveSettings.h

@@ -13,7 +13,6 @@ along with this program, also can be found at <http://www.gnu.org/licenses/>.
 #include "PDBSetup.h" //Primary source of volume.
 #include "MoveConst.h"           //For sizes of arrays.
 #include <vector>
-#include "GOMC_Config.h"
 
 namespace mp {
   const int MPDISPLACE = 0;
@@ -79,7 +78,7 @@ class MoveSettings
 
   void AdjustMultiParticle(const uint box, const uint typePick);
 
-  void UpdateMoveSettingMultiParticle(uint box, bool isAccept, uint typePick);  
+  void UpdateMoveSettingMultiParticle(uint box, bool isAccept, uint typePick);
 
   double Scale(const uint box, const uint move, const uint kind = 0) const
   {

src/ParallelTemperingPreprocessor.cpp

@@ -239,6 +239,9 @@ std::string ParallelTemperingPreprocessor::mkdirWrapper(std::string multisimDire
     std::string pathToReplicaDirectory = replicaStream.str();
     replicaStream << "ConsoleOut.dat";
     std::string pathToReplicaLogFile = replicaStream.str();    
+    //std::ofstream out(pathToReplicaLogFile);
+    //std::streambuf * coutbuf;
+    //auto coutbuf = std::cout.rdbuf(out.rdbuf()); //save and redirect
     freopen(pathToReplicaLogFile.c_str(),"w",stdout);
     return pathToReplicaDirectory;
 

src/ParallelTemperingPreprocessor.h

@@ -43,9 +43,9 @@ class MultiSim {
 public:
 explicit MultiSim(int worldSize, int worldRank, std::string pathToReplicaDirectory);
 int worldSize, worldRank; 
-ulong nst;
 std::string pathToReplicaDirectory;
 
+
 private:
 };
 #endif /*ParallelTemperingPreprocessor_H*/

src/Simulation.cpp

@@ -55,7 +55,7 @@ Simulation::Simulation(char const*const configFileName, MultiSim *& multisim)
   staticValues = new StaticVals(set);
   system = new System(*staticValues);
   staticValues->Init(set, *system);
-  system->Init(set, startStep, multisim, step);
+  system->Init(set, startStep);
   //recal Init for static value for initializing ewald since ewald is
   //initialized in system
   staticValues->InitOver(set, *system);
@@ -96,7 +96,7 @@ void Simulation::RunSimulation(void)
       cpu->Output(frameSteps[i] - 1);
     }
   }
-  for (step = startStep; step < totalSteps; step++) {
+  for (ulong step = startStep; step < totalSteps; step++) {
     system->moveSettings.AdjustMoves(step);
     system->ChooseAndRunMove(step);
     cpu->Output(step);

src/Simulation.h

@@ -40,7 +40,6 @@ class Simulation
   std::vector<ulong> frameSteps;
   uint remarksCount;
   ulong startStep;
-  ulong step;
 };
 
 #endif /*SIMULATION_H*/

src/StaticVals.cpp

@@ -81,25 +81,14 @@ void StaticVals::InitMovePercents(config_setup::MovePercents const& perc)
         movePerc[m] = perc.cfcmc;
         break;
 #endif
-#endif
-#if GOMC_LIB_MPI
-    case mv::PARALLEL_TEMPERING :
-      // Double check this isn't an off by 1 error.  Simple test, check value when sPPT == 1; should
-      // be 100%
-      movePerc[m] = (double)(((totalSteps - equilSteps) / stepsPerParallelTempering) / (totalSteps - equilSteps));
-      continue;
 #endif
     default:
       movePerc[m] = 0.0;
       break;
     }
     totalPerc += movePerc[m];
   }
-  #if GOMC_MPI_LIB
-  for (uint m = 0; m < mv::MOVE_KINDS_TOTAL_EXCLUDING_PARALLEL_TEMPERING; m++)
-  #else
   for (uint m = 0; m < mv::MOVE_KINDS_TOTAL; m++)
-  #endif
     movePerc[m] /= totalPerc;
   totalPerc = 1.0;
 }
@@ -143,12 +132,6 @@ StaticVals::StaticVals(Setup & set) : memcVal(set.config.sys.memcVal),
 				      intraMemcVal(set.config.sys.intraMemcVal),
 				      cfcmcVal(set.config.sys.cfcmcVal),
               freeEnVal(set.config.sys.freeEn)
-             #if GOMC_LIB_MPI
-              , stepsPerParallelTempering(set.config.out.parallelTempering.frequency),
-              enableParallelTempering(set.config.out.parallelTempering.enable),
-              equilSteps(set.config.sys.step.equil),
-              totalSteps(set.config.sys.step.total)
-              #endif
 {
   multiParticleEnabled = set.config.sys.moves.multiParticleEnabled;
   isOrthogonal = true;

src/StaticVals.h

@@ -21,7 +21,6 @@ along with this program, also can be found at <http://www.gnu.org/licenses/>.
 #include "BoxDimensionsNonOrth.h"
 #include "MoleculeLookup.h"
 #include "Molecules.h"
-#include "GOMC_Config.h"
 
 class Setup;
 class System;
@@ -59,13 +58,6 @@ class StaticVals
   double totalPerc;
   config_setup::MEMCVal  intraMemcVal;
   config_setup::FreeEnergy  freeEnVal;
-  // This is assigned a value from set, and then used to assign value to system's copy of stepsPerParallelTempering
-  #if GOMC_LIB_MPI
-  ulong & stepsPerParallelTempering;
-  bool & enableParallelTempering;
-  ulong & equilSteps;
-  ulong & totalSteps;
-  #endif
 
   //Only include these variables if they're static for this ensemble...
 #ifndef VARIABLE_VOLUME