Commit: 7cd2f406dc2d68831259f967f83c969eff124229 - MolDS (git)

Commit MetaInfo

• Révision: 7cd2f406dc2d68831259f967f83c969eff124229 (tree)
• l'heure: 2013-08-22 12:00:40
• Auteur: Mikiya Fujii <mikiya.fujii@gmai...>
• Commiter: Mikiya Fujii

Message de Log

number of threads are not changed for asynchronous mpi #31814

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1480 1136aad2-a195-0410-b898-f5ea1d11b9d8

Change Summary

• modified: src/cndo/Cndo2.cpp
• modified: src/mndo/Mndo.cpp

Modification

--- a/src/cndo/Cndo2.cpp
+++ b/src/cndo/Cndo2.cpp
@@ -1407,9 +1407,8 @@ void Cndo2::CalcFockMatrix(double** fockMatrix,
       for(int mu=firstAOIndexA; mu<=lastAOIndexA; mu++){
          int calcRank = mu%mpiSize;
          if(mpiRank == calcRank){
-            int maxThreads = omp_get_max_threads();
             stringstream ompErrors;
-#pragma omp parallel for schedule(auto) num_threads(maxThreads-1)
+#pragma omp parallel for schedule(auto)
             for(int B=A; B<totalNumberAtoms; B++){
                try{
                   const Atom& atomB = *molecule.GetAtom(B);
@@ -1627,9 +1626,8 @@ void Cndo2::CalcGammaAB(double** gammaAB, const Molecule& molecule) const{
          int na = atomA.GetValenceShellType() + 1;
          double orbitalExponentA = atomA.GetOrbitalExponent(
                                          atomA.GetValenceShellType(), s, this->theory);
-         int maxThreads = omp_get_max_threads();
          stringstream ompErrors;
-#pragma omp parallel for schedule(auto) num_threads(maxThreads-1)
+#pragma omp parallel for schedule(auto)
          for(int B=A; B<totalAtomNumber; B++){
             try{
                const Atom& atomB = *molecule.GetAtom(B);
@@ -1831,9 +1829,8 @@ void Cndo2::CalcCartesianMatrixByGTOExpansion(double*** cartesianMatrix,
       if(mpiRank == calcRank){
          for(int a=0; a<numValenceAOsA; a++){
             int mu = firstAOIndexA + a;      
-            int maxThreads = omp_get_max_threads();
             stringstream ompErrors;
-#pragma omp parallel for schedule(auto) num_threads(maxThreads-1)
+#pragma omp parallel for schedule(auto)
             for(int B=0; B<totalAtomNumber; B++){
                try{
                   const Atom& atomB  = *molecule.GetAtom(B);
@@ -3949,9 +3946,8 @@ void Cndo2::CalcOverlapAOs(double** overlapAOs, const Molecule& molecule) const{
       int numValenceAOs = atomA.GetValenceSize();
       int calcRank = A%mpiSize;
       if(mpiRank == calcRank){
-         int maxThreads = omp_get_max_threads();
          stringstream ompErrors;
-#pragma omp parallel num_threads(maxThreads-1)
+#pragma omp parallel 
          {
             double** diatomicOverlapAOs = NULL;
             double** rotatingMatrix = NULL;

--- a/src/mndo/Mndo.cpp
+++ b/src/mndo/Mndo.cpp
@@ -742,9 +742,8 @@ void Mndo::CalcCISMatrix(double** matrixCIS) const{
       // single excitation from I-th (occupied)MO to A-th (virtual)MO
       int moI = this->GetActiveOccIndex(*this->molecule, k);
       int moA = this->GetActiveVirIndex(*this->molecule, k);
-      int maxThreads = omp_get_max_threads();
       stringstream ompErrors;
-#pragma omp parallel for schedule(auto) num_threads(maxThreads-1)
+#pragma omp parallel for schedule(auto) 
       for(int l=k; l<this->matrixCISdimension; l++){
          try{
             // single excitation from J-th (occupied)MO to B-th (virtual)MO
@@ -2556,9 +2555,8 @@ void Mndo::CalcForce(const vector<int>& elecStates){
       const Atom& atomA = *molecule->GetAtom(a);
       int firstAOIndexA = atomA.GetFirstAOIndex();
       int lastAOIndexA  = atomA.GetLastAOIndex();
-      int maxThreads = omp_get_max_threads();
       stringstream ompErrors;
-#pragma omp parallel num_threads(maxThreads-1)
+#pragma omp parallel
       {
          double***   diatomicOverlapAOs1stDerivs = NULL;
          double***** diatomicTwoElecTwoCore1stDerivs = NULL;
@@ -3446,9 +3444,8 @@ void Mndo::CalcTwoElecTwoCore(double****** twoElecTwoCore,
    for(int a=0; a<totalNumberAtoms; a++){
       int calcRank = a%mpiSize;
       if(mpiRank == calcRank){
-         int maxThreads = omp_get_max_threads();
          stringstream ompErrors;
-#pragma omp parallel num_threads(maxThreads-1)
+#pragma omp parallel 
          {
             double**** diatomicTwoElecTwoCore = NULL;
             double**   tmpRotMat              = NULL;