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root/OpenMD/trunk/src/brains/SimInfo.cpp
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Comparing trunk/src/brains/SimInfo.cpp (file contents):
Revision 1953 by gezelter, Thu Dec 5 18:19:26 2013 UTC vs.
Revision 1983 by gezelter, Tue Apr 15 20:36:19 2014 UTC

# Line 74 | Line 74 | namespace OpenMD {
74      nGlobalMols_(0), nGlobalAtoms_(0), nGlobalCutoffGroups_(0),
75      nGlobalIntegrableObjects_(0), nGlobalRigidBodies_(0),
76      nGlobalFluctuatingCharges_(0), nGlobalBonds_(0), nGlobalBends_(0),
77 <    nGlobalTorsions_(0), nGlobalInversions_(0), nAtoms_(0), nBonds_(0),
78 <    nBends_(0), nTorsions_(0), nInversions_(0), nRigidBodies_(0),
79 <    nIntegrableObjects_(0), nCutoffGroups_(0), nConstraints_(0),
80 <    nFluctuatingCharges_(0), sman_(NULL), topologyDone_(false),
81 <    calcBoxDipole_(false), useAtomicVirial_(true) {    
77 >    nGlobalTorsions_(0), nGlobalInversions_(0), nGlobalConstraints_(0),
78 >    nAtoms_(0), nBonds_(0), nBends_(0), nTorsions_(0), nInversions_(0),
79 >    nRigidBodies_(0), nIntegrableObjects_(0), nCutoffGroups_(0),
80 >    nConstraints_(0), nFluctuatingCharges_(0), sman_(NULL),
81 >    topologyDone_(false), calcBoxDipole_(false), useAtomicVirial_(true),
82 >    hasNGlobalConstraints_(false) {    
83      
84      MoleculeStamp* molStamp;
85      int nMolWithSameStamp;
# Line 281 | Line 282 | namespace OpenMD {
282      ndf_local -= nConstraints_;
283  
284   #ifdef IS_MPI
285 <    MPI::COMM_WORLD.Allreduce(&ndf_local, &ndf_, 1, MPI::INT,MPI::SUM);
286 <    MPI::COMM_WORLD.Allreduce(&nfq_local, &nGlobalFluctuatingCharges_, 1,
287 <                              MPI::INT, MPI::SUM);
285 >    MPI_Allreduce(&ndf_local, &ndf_, 1, MPI_INT, MPI_SUM, MPI_COMM_WORLD);
286 >    MPI_Allreduce(&nfq_local, &nGlobalFluctuatingCharges_, 1,
287 >      MPI_INT, MPI_SUM, MPI_COMM_WORLD);
288   #else
289      ndf_ = ndf_local;
290      nGlobalFluctuatingCharges_ = nfq_local;
# Line 297 | Line 298 | namespace OpenMD {
298  
299    int SimInfo::getFdf() {
300   #ifdef IS_MPI
301 <    MPI::COMM_WORLD.Allreduce(&fdf_local, &fdf_, 1, MPI::INT, MPI::SUM);
301 >    MPI_Allreduce(&fdf_local, &fdf_, 1, MPI_INT, MPI_SUM, MPI_COMM_WORLD);
302   #else
303      fdf_ = fdf_local;
304   #endif
# Line 353 | Line 354 | namespace OpenMD {
354      }
355      
356   #ifdef IS_MPI
357 <    MPI::COMM_WORLD.Allreduce(&ndfRaw_local, &ndfRaw_, 1, MPI::INT, MPI::SUM);
357 >    MPI_Allreduce(&ndfRaw_local, &ndfRaw_, 1, MPI_INT, MPI_SUM, MPI_COMM_WORLD);
358   #else
359      ndfRaw_ = ndfRaw_local;
360   #endif
# Line 364 | Line 365 | namespace OpenMD {
365  
366      ndfTrans_local = 3 * nIntegrableObjects_ - nConstraints_;
367  
367 –
368   #ifdef IS_MPI
369 <    MPI::COMM_WORLD.Allreduce(&ndfTrans_local, &ndfTrans_, 1,
370 <                              MPI::INT, MPI::SUM);
369 >    MPI_Allreduce(&ndfTrans_local, &ndfTrans_, 1, MPI_INT, MPI_SUM,
370 >                  MPI_COMM_WORLD);
371   #else
372      ndfTrans_ = ndfTrans_local;
373   #endif
374  
375      ndfTrans_ = ndfTrans_ - 3 - nZconstraint_;
376 –
376    }
377  
378    void SimInfo::addInteractionPairs(Molecule* mol) {
# Line 710 | Line 709 | namespace OpenMD {
709     */
710    void SimInfo::update() {  
711      setupSimVariables();
712 +    calcNConstraints();
713      calcNdf();
714      calcNdfRaw();
715      calcNdfTrans();
# Line 749 | Line 749 | namespace OpenMD {
749      // count_local holds the number of found types on this processor
750      int count_local = foundTypes.size();
751  
752 <    int nproc = MPI::COMM_WORLD.Get_size();
752 >    int nproc;
753 >    MPI_Comm_size( MPI_COMM_WORLD, &nproc);
754 >    // int nproc = MPI::COMM_WORLD.Get_size();
755  
756      // we need arrays to hold the counts and displacement vectors for
757      // all processors
# Line 757 | Line 759 | namespace OpenMD {
759      vector<int> disps(nproc, 0);
760  
761      // fill the counts array
762 <    MPI::COMM_WORLD.Allgather(&count_local, 1, MPI::INT, &counts[0],
763 <                              1, MPI::INT);
762 >    MPI_Allgather(&count_local, 1, MPI_INT, &counts[0],
763 >                  1, MPI_INT, MPI_COMM_WORLD);
764 >    // MPI::COMM_WORLD.Allgather(&count_local, 1, MPI::INT, &counts[0],
765 >    //                           1, MPI::INT);
766    
767      // use the processor counts to compute the displacement array
768      disps[0] = 0;    
# Line 772 | Line 776 | namespace OpenMD {
776      vector<int> ftGlobal(totalCount);
777      
778      // now spray out the foundTypes to all the other processors:    
779 <    MPI::COMM_WORLD.Allgatherv(&foundTypes[0], count_local, MPI::INT,
780 <                               &ftGlobal[0], &counts[0], &disps[0],
781 <                               MPI::INT);
779 >    MPI_Allgatherv(&foundTypes[0], count_local, MPI_INT,
780 >                   &ftGlobal[0], &counts[0], &disps[0],
781 >                   MPI_INT, MPI_COMM_WORLD);
782 >    // MPI::COMM_WORLD.Allgatherv(&foundTypes[0], count_local, MPI::INT,
783 >    //                            &ftGlobal[0], &counts[0], &disps[0],
784 >    //                            MPI::INT);
785  
786      vector<int>::iterator j;
787  
# Line 838 | Line 845 | namespace OpenMD {
845      }
846  
847   #ifdef IS_MPI
848 <    bool temp;
848 >    int temp;
849 >
850      temp = usesDirectional;
851 <    MPI::COMM_WORLD.Allreduce(&temp, &usesDirectionalAtoms_, 1, MPI::BOOL,
852 <                              MPI::LOR);
845 <        
846 <    temp = usesMetallic;
847 <    MPI::COMM_WORLD.Allreduce(&temp, &usesMetallicAtoms_, 1, MPI::BOOL,
848 <                              MPI::LOR);
851 >    MPI_Allreduce(MPI_IN_PLACE, &temp, 1, MPI_INT,  MPI_LOR, MPI_COMM_WORLD);
852 >    usesDirectionalAtoms_ = (temp == 0) ? false : true;
853      
854 +    temp = usesMetallic;
855 +    MPI_Allreduce(MPI_IN_PLACE, &temp, 1, MPI_INT,  MPI_LOR, MPI_COMM_WORLD);
856 +    usesMetallicAtoms_ = (temp == 0) ? false : true;
857 +
858      temp = usesElectrostatic;
859 <    MPI::COMM_WORLD.Allreduce(&temp, &usesElectrostaticAtoms_, 1, MPI::BOOL,
860 <                              MPI::LOR);
859 >    MPI_Allreduce(MPI_IN_PLACE, &temp, 1, MPI_INT,  MPI_LOR, MPI_COMM_WORLD);
860 >    usesElectrostaticAtoms_ = (temp == 0) ? false : true;
861  
862      temp = usesFluctuatingCharges;
863 <    MPI::COMM_WORLD.Allreduce(&temp, &usesFluctuatingCharges_, 1, MPI::BOOL,
864 <                              MPI::LOR);
863 >    MPI_Allreduce(MPI_IN_PLACE, &temp, 1, MPI_INT,  MPI_LOR, MPI_COMM_WORLD);
864 >    usesFluctuatingCharges_ = (temp == 0) ? false : true;
865   #else
866  
867      usesDirectionalAtoms_ = usesDirectional;
# Line 1068 | Line 1076 | namespace OpenMD {
1076      IOIndexToIntegrableObject= v;
1077    }
1078  
1079 <  int SimInfo::getNGlobalConstraints() {
1072 <    int nGlobalConstraints;
1079 >  void SimInfo::calcNConstraints() {
1080   #ifdef IS_MPI
1081 <    MPI::COMM_WORLD.Allreduce(&nConstraints_, &nGlobalConstraints, 1,
1082 <                              MPI::INT, MPI::SUM);
1081 >    MPI_Allreduce(&nConstraints_, &nGlobalConstraints_, 1,  
1082 >                  MPI_INT, MPI_SUM, MPI_COMM_WORLD);
1083   #else
1084 <    nGlobalConstraints =  nConstraints_;
1084 >    nGlobalConstraints_ =  nConstraints_;
1085   #endif
1079 –    return nGlobalConstraints;
1086    }
1087  
1088   }//end namespace OpenMD

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