[ViewVC] Diff of: group/branches/new_design/OOPSE-3.0/src/brains/SimCreator.cpp

Comparing branches/new_design/OOPSE-3.0/src/brains/SimCreator.cpp (file contents):
Revision 1726 by tim, Wed Nov 10 22:01:06 2004 UTC vs.
Revision 1727 by tim, Thu Nov 11 16:41:58 2004 UTC

+#ifdef IS_MPI
-<
+void SimCreator::mpiMolDivide(){
-<
-<
+    mpiSim = new mpiSimulation(info);
->
+void SimCreator::divideMolecules(SimInfo* info){
->
+    int nComponents;
->
+    MoleculeStamp ** compStamps;
->
+    randomSPRNG * myRandom;
->
+    int * componentsNmol;
->
+    int * AtomsPerProc;
-<
+    mpiSim->divideLabor();
->
+    double numerator;
->
+    double denominator;
->
+    double precast;
->
+    double x;
->
+    double y;
->
+    double a;
->
+    int old_atoms;
->
+    int add_atoms;
->
+    int new_atoms;
-+
+    int nTarget;
-+
+    int molIndex;
-+
+    int atomIndex;
-+
+    int done;
-+
+    int i;
-+
+    int j;
-+
+    int loops;
-+
+    int which_proc;
-+
+    int nmol_global,
-+
+    nmol_local;
-+
+    int natoms_global,
-+
-+
+    int baseSeed = info->getSeed();
-+
+    CutoffGroupStamp * cg;
-+
-+
+    nComponents = info->nComponents;
-+
+    compStamps = info->compStamps;
-+
+    componentsNmol = info->componentsNmol;
-+
+    AtomsPerProc = new int[parallelData->nProcessors];
-+
-+
+    parallelData->nMolGlobal = info->n_mol;
-+
-+
+    if (parallelData->nProcessors > parallelData->nMolGlobal) {
-+
+        sprintf(painCave.errMsg,
-+
+                "nProcessors (%d) > nMol (%d)\n"
-+
+                    "\tThe number of processors is larger than\n"
-+
+                    "\tthe number of molecules.  This will not result in a \n"
-+
+                    "\tusable division of atoms for force decomposition.\n"
-+
+                    "\tEither try a smaller number of processors, or run the\n"
-+
+                    "\tsingle-processor version of OOPSE.\n",
-+
+                parallelData->nProcessors,
-+
+                parallelData->nMolGlobal);
-+
-+
+        painCave.isFatal = 1;
-+
+        simError();
-+
+    }
-+
-+
+    myRandom = new randomSPRNG(baseSeed);
-+
-+
+    a = 3.0 * parallelData->nMolGlobal / parallelData->nAtomsGlobal;
-+
-+
+    // Initialize things that we'll send out later:
-+
+    for( i = 0; i < parallelData->nProcessors; i++ ) {
-+
+        AtomsPerProc[i] = 0;
-+
+    }
-+
-+
+    for( i = 0; i < parallelData->nMolGlobal; i++ ) {
-+
+        // default to an error condition:
-+
+        MolToProcMap[i] = -1;
-+
+    }
-+
-+
+    if (parallelData->myNode == 0) {
-+
+        numerator = info->n_atoms;
-+
+        denominator = parallelData->nProcessors;
-+
+        precast = numerator / denominator;
-+
+        nTarget = (int)(precast + 0.5);
-+
-+
+        // Build the array of molecule component types first
-+
+        molIndex = 0;
-+
-+
+        for( i = 0; i < nComponents; i++ ) {
-+
+            for( j = 0; j < componentsNmol[i]; j++ ) {
-+
+                molIndex++;
-+
+            }
-+
+        }
-+
-+
+        for( i = 0; i < molIndex; i++ ) {
-+
+            done = 0;
-+
+            loops = 0;
-+
-+
+            while (!done) {
-+
+                loops++;
-+
-+
+                // Pick a processor at random
-+
-+
+                which_proc
-+
-+
+                = (int) (myRandom->getRandom() * parallelData->nProcessors);
-+
-+
+                // How many atoms does this processor have?
-+
-+
+                old_atoms = AtomsPerProc[which_proc];
-+
+                add_atoms = compStamps[MolComponentType[i]]->getNAtoms();
-+
+                new_atoms = old_atoms + add_atoms;
-+
-+
+                // If we've been through this loop too many times, we need
-+
+                // to just give up and assign the molecule to this processor
-+
+                // and be done with it.
-+
-+
+                if (loops > 100) {
-+
+                    sprintf(
-+
+                        painCave.errMsg,
-+
+                        "I've tried 100 times to assign molecule %d to a "
-+
+                            " processor, but can't find a good spot.\n"
-+
+                            "I'm assigning it at random to processor %d.\n",
-+
+                        i,
-+
+                        which_proc);
-+
-+
+                    painCave.isFatal = 0;
-+
+                    simError();
-+
-+
+                    MolToProcMap[i] = which_proc;
-+
+                    AtomsPerProc[which_proc] += add_atoms;
-+
-+
+                    done = 1;
-+
+                    continue;
-+
+                }
-+
-+
+                // If we can add this molecule to this processor without sending
-+
+                // it above nTarget, then go ahead and do it:
-+
-+
+                if (new_atoms <= nTarget) {
-+
+                    MolToProcMap[i] = which_proc;
-+
+                    AtomsPerProc[which_proc] += add_atoms;
-+
-+
+                    done = 1;
-+
+                    continue;
-+
+                }
-+
-+
+                // The only situation left is when new_atoms > nTarget.  We
-+
+                // want to accept this with some probability that dies off the
-+
+                // farther we are from nTarget
-+
-+
+                // roughly:  x = new_atoms - nTarget
-+
+                //           Pacc(x) = exp(- a * x)
-+
+                // where a = penalty / (average atoms per molecule)
-+
-+
+                x = (double)(new_atoms - nTarget);
-+
+                y = myRandom->getRandom();
-+
-+
+                if (y < exp(- a * x)) {
-+
+                    MolToProcMap[i] = which_proc;
-+
+                    AtomsPerProc[which_proc] += add_atoms;
-+
-+
+                    done = 1;
-+
+                    continue;
-+
+                } else { continue; }
-+
+            }
-+
+        }
-+
-+
+        // Spray out this nonsense to all other processors:
-+
-+
+        MPI_Bcast(MolToProcMap, parallelData->nMolGlobal, MPI_INT, 0,
-+
+                  MPI_COMM_WORLD);
-+
+    } else {
-+
-+
+    // Listen to your marching orders from processor 0:
-+
-+
+        MPI_Bcast(MolToProcMap, parallelData->nMolGlobal, MPI_INT, 0,
-+
+                  MPI_COMM_WORLD); }
-+
-+
+    // Let's all check for sanity:
-+
-+
+    nmol_local = 0;
-+
-+
+    for( i = 0; i < parallelData->nMolGlobal; i++ ) {
-+
+        if (MolToProcMap[i] == parallelData->myNode) {
-+
+            nmol_local++;
-+
+        }
-+
+    }
-+
-+
+    MPI_Allreduce(&nmol_local, &nmol_global, 1, MPI_INT, MPI_SUM,
-+
+                  MPI_COMM_WORLD);
-+
-+
+    if (nmol_global != info->n_mol) {
-+
+        sprintf(painCave.errMsg,
-+
+                "The sum of all nmol_local, %d, did not equal the "
-+
+                    "total number of molecules, %d.\n",
-+
+                nmol_global,
-+
+                info->n_mol);
-+
-+
+        painCave.isFatal = 1;
-+
+        simError();
-+
+    }
-+
-+
+    sprintf(checkPointMsg,
-+
+            "Successfully divided the molecules among the processors.\n");
-+
+    MPIcheckPoint();
-+
+#endif
-–
+void SimSetup::compList(MakeStamps* stamps,SimInfo* info) {
+    int i;
+    char* id;

Diff Legend

-–
+Removed lines
-+
+Added lines
-<
+Changed lines
->
+Changed lines

Comparing branches/new_design/OOPSE-3.0/src/brains/SimCreator.cpp (file contents): Revision 1726 by tim, Wed Nov 10 22:01:06 2004 UTC vs. Revision 1727 by tim, Thu Nov 11 16:41:58 2004 UTC

Diff Legend

Comparing branches/new_design/OOPSE-3.0/src/brains/SimCreator.cpp (file contents):
Revision 1726 by tim, Wed Nov 10 22:01:06 2004 UTC vs.
Revision 1727 by tim, Thu Nov 11 16:41:58 2004 UTC