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#include "utils/simError.h" |
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|
| 54 |
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namespace OpenMD { |
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< |
ZConsWriter::ZConsWriter(SimInfo* info, const std::string& filename) : info_(info) { |
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< |
//use master - slave mode, only master node writes to disk |
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> |
ZConsWriter::ZConsWriter(SimInfo* info, const std::string& filename) : |
| 56 |
> |
info_(info) { |
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> |
// use master - slave mode, only master node writes to disk |
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#ifdef IS_MPI |
| 59 |
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if(worldRank == 0){ |
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#endif |
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– |
|
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output_.open(filename.c_str()); |
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|
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if(!output_){ |
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sprintf( painCave.errMsg, |
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< |
"Could not open %s for z constrain output_ \n", filename.c_str()); |
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> |
"Could not open %s for z constrain output_ \n", |
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> |
filename.c_str()); |
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painCave.isFatal = 1; |
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simError(); |
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} |
| 70 |
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|
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output_ << "//time(fs)" << std::endl; |
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output_ << "//number of fixed z-constrain molecules" << std::endl; |
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< |
output_ << "//global Index of molecule\tzconstrain force\tcurrentZPos" << std::endl; |
| 74 |
< |
|
| 73 |
> |
output_ << "//global Index of molecule\tzconstrain force\tcurrentZPos" |
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> |
<< std::endl; |
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#ifdef IS_MPI |
| 76 |
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} |
| 77 |
< |
#endif |
| 77 |
< |
|
| 77 |
> |
#endif |
| 78 |
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} |
| 79 |
< |
|
| 79 |
> |
|
| 80 |
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ZConsWriter::~ZConsWriter() |
| 81 |
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{ |
| 82 |
< |
|
| 82 |
> |
|
| 83 |
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#ifdef IS_MPI |
| 84 |
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if(worldRank == 0 ){ |
| 85 |
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#endif |
| 91 |
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|
| 92 |
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void ZConsWriter::writeFZ(const std::list<ZconstraintMol>& fixedZmols){ |
| 93 |
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#ifndef IS_MPI |
| 94 |
< |
output_ << info_->getSnapshotManager()->getCurrentSnapshot()->getTime() << std::endl; |
| 94 |
> |
output_ << info_->getSnapshotManager()->getCurrentSnapshot()->getTime() |
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> |
<< std::endl; |
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output_ << fixedZmols.size() << std::endl; |
| 97 |
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|
| 98 |
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std::list<ZconstraintMol>::const_iterator i; |
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for ( i = fixedZmols.begin(); i != fixedZmols.end(); ++i) { |
| 100 |
< |
output_ << i->mol->getGlobalIndex() <<"\t" << i->fz << "\t" << i->zpos << "\t" << i->param.zTargetPos <<std::endl; |
| 100 |
> |
output_ << i->mol->getGlobalIndex() <<"\t" << i->fz << "\t" << i->zpos |
| 101 |
> |
<< "\t" << i->param.zTargetPos <<std::endl; |
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} |
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#else |
| 104 |
< |
|
| 104 |
> |
|
| 105 |
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const int masterNode = 0; |
| 106 |
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int nproc; |
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int myNode; |
| 108 |
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MPI_Comm_size( MPI_COMM_WORLD, &nproc); |
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MPI_Comm_rank( MPI_COMM_WORLD, &myNode); |
| 110 |
< |
|
| 110 |
> |
|
| 111 |
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std::vector<int> tmpNFixedZmols(nproc, 0); |
| 112 |
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std::vector<int> nFixedZmolsInProc(nproc, 0); |
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tmpNFixedZmols[myNode] = fixedZmols.size(); |
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//rigidbodies and cutoff groups |
| 117 |
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MPI_Allreduce(&tmpNFixedZmols[0], &nFixedZmolsInProc[0], |
| 118 |
|
nproc, MPI_INT, MPI_SUM, MPI_COMM_WORLD); |
| 119 |
< |
|
| 120 |
< |
MPI_Status* ierr; |
| 119 |
> |
|
| 120 |
> |
MPI_Status* ierr = NULL; |
| 121 |
|
int zmolIndex; |
| 122 |
|
RealType data[3]; |
| 123 |
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|
| 124 |
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if (myNode == masterNode) { |
| 125 |
< |
|
| 125 |
> |
|
| 126 |
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std::vector<ZconsData> zconsData; |
| 127 |
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ZconsData tmpData; |
| 128 |
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for(int i =0 ; i < nproc; ++i) { |
| 135 |
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tmpData.zconsPos = j->param.zTargetPos; |
| 136 |
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zconsData.push_back(tmpData); |
| 137 |
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} |
| 138 |
< |
|
| 138 |
> |
|
| 139 |
|
} else { |
| 140 |
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for(int k =0 ; k < nFixedZmolsInProc[i]; ++k) { |
| 141 |
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MPI_Recv(&zmolIndex, 1, MPI_INT, i, 0, MPI_COMM_WORLD, ierr); |
| 144 |
|
tmpData.zforce= data[0]; |
| 145 |
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tmpData.zpos = data[1]; |
| 146 |
|
tmpData.zconsPos = data[2]; |
| 147 |
< |
zconsData.push_back(tmpData); |
| 147 |
> |
zconsData.push_back(tmpData); |
| 148 |
|
} |
| 149 |
< |
} |
| 148 |
< |
|
| 149 |
> |
} |
| 150 |
|
} |
| 151 |
|
|
| 152 |
< |
|
| 153 |
< |
output_ << info_->getSnapshotManager()->getCurrentSnapshot()->getTime() << std::endl; |
| 152 |
> |
output_ << info_->getSnapshotManager()->getCurrentSnapshot()->getTime() |
| 153 |
> |
<< std::endl; |
| 154 |
|
output_ << zconsData.size() << std::endl; |
| 155 |
|
|
| 156 |
|
std::vector<ZconsData>::iterator l; |
| 157 |
|
for (l = zconsData.begin(); l != zconsData.end(); ++l) { |
| 158 |
< |
output_ << l->zmolIndex << "\t" << l->zforce << "\t" << l->zpos << "\t" << l->zconsPos << std::endl; |
| 158 |
> |
output_ << l->zmolIndex << "\t" << l->zforce << "\t" << l->zpos |
| 159 |
> |
<< "\t" << l->zconsPos << std::endl; |
| 160 |
|
} |
| 161 |
< |
|
| 161 |
> |
|
| 162 |
|
} else { |
| 163 |
< |
|
| 163 |
> |
|
| 164 |
|
std::list<ZconstraintMol>::const_iterator j; |
| 165 |
|
for (j = fixedZmols.begin(); j != fixedZmols.end(); ++j) { |
| 166 |
|
zmolIndex = j->mol->getGlobalIndex(); |
| 169 |
|
data[2] = j->param.zTargetPos; |
| 170 |
|
MPI_Send(&zmolIndex, 1, MPI_INT, masterNode, 0, MPI_COMM_WORLD); |
| 171 |
|
MPI_Send(data, 3, MPI_REALTYPE, masterNode, 0, MPI_COMM_WORLD); |
| 170 |
– |
|
| 172 |
|
} |
| 173 |
|
} |
| 174 |
|
#endif |
| 175 |
|
} |
| 175 |
– |
|
| 176 |
|
} |
