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root/OpenMD/trunk/src/io/ZConsWriter.cpp
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Comparing trunk/src/io/ZConsWriter.cpp (file contents):
Revision 1796 by gezelter, Mon Sep 10 18:38:44 2012 UTC vs.
Revision 1981 by gezelter, Mon Apr 14 18:32:51 2014 UTC

# Line 35 | Line 35
35   *                                                                      
36   * [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).            
37   * [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).          
38 < * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).          
38 > * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).          
39   * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
40   * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41   */
42  
43 + #ifdef IS_MPI
44 + #include <mpi.h>
45 + #endif
46 +
47   #include <algorithm>
48   #include <iostream>
49   #include <vector>
50  
47 –
51   #include "io/ZConsWriter.hpp"
52   #include "utils/simError.h"
50 – #ifdef IS_MPI
51 – #include <mpi.h>
52 – #endif
53  
54   namespace OpenMD {
55    ZConsWriter::ZConsWriter(SimInfo* info, const std::string& filename) : info_(info) {
# Line 99 | Line 99 | namespace OpenMD {
99        output_ << i->mol->getGlobalIndex() <<"\t" << i->fz << "\t" << i->zpos << "\t" << i->param.zTargetPos <<std::endl;
100      }
101   #else
102 <    int nproc = MPI::COMM_WORLD.Get_size();
102 >  
103      const int masterNode = 0;
104 <    int myNode = worldRank;
104 >    int nproc;
105 >    int myNode;      
106 >    MPI_Comm_size( MPI_COMM_WORLD, &nproc);
107 >    MPI_Comm_rank( MPI_COMM_WORLD, &myNode);
108 >
109      std::vector<int> tmpNFixedZmols(nproc, 0);
110      std::vector<int> nFixedZmolsInProc(nproc, 0);
111      tmpNFixedZmols[myNode] = fixedZmols.size();
112      
113      //do MPI_ALLREDUCE to exchange the total number of atoms,
114      //rigidbodies and cutoff groups
115 <    MPI::COMM_WORLD.Allreduce(&tmpNFixedZmols[0], &nFixedZmolsInProc[0],
116 <                              nproc, MPI::INT, MPI::SUM);
115 >    MPI_Allreduce(&tmpNFixedZmols[0], &nFixedZmolsInProc[0],
116 >                  nproc, MPI_INT, MPI_SUM, MPI_COMM_WORLD);
117  
118 <    MPI::Status ierr;
118 >    MPI_Status* ierr;
119      int zmolIndex;
120      RealType data[3];
121      
122 <    if (masterNode == 0) {
122 >    if (myNode == masterNode) {
123  
124        std::vector<ZconsData> zconsData;
125        ZconsData tmpData;      
# Line 132 | Line 136 | namespace OpenMD {
136  
137          } else {
138            for(int k =0 ; k < nFixedZmolsInProc[i]; ++k) {
139 <            MPI::COMM_WORLD.Recv(&zmolIndex, 1, MPI::INT, i, 0, ierr);
140 <            MPI::COMM_WORLD.Recv(data, 3, MPI::REALTYPE, i, 0, ierr);
139 >            MPI_Recv(&zmolIndex, 1, MPI_INT, i, 0, MPI_COMM_WORLD, ierr);
140 >            MPI_Recv(data, 3, MPI_REALTYPE, i, 0, MPI_COMM_WORLD, ierr);
141              tmpData.zmolIndex = zmolIndex;
142              tmpData.zforce= data[0];
143              tmpData.zpos = data[1];
# Line 161 | Line 165 | namespace OpenMD {
165          data[0] = j->fz;
166          data[1] = j->zpos;
167          data[2] = j->param.zTargetPos;
168 <        MPI::COMM_WORLD.Send(&zmolIndex, 1, MPI::INT, masterNode, 0);
169 <        MPI::COMM_WORLD.Send(data, 3, MPI::REALTYPE, masterNode, 0);
168 >        MPI_Send(&zmolIndex, 1, MPI_INT, masterNode, 0, MPI_COMM_WORLD);
169 >        MPI_Send(data, 3, MPI_REALTYPE, masterNode, 0, MPI_COMM_WORLD);
170              
171        }
172      }

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