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root/OpenMD/trunk/src/io/ZConsWriter.cpp

Comparing trunk/src/io/ZConsWriter.cpp (file contents):
Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC vs.
Revision 1796 by gezelter, Mon Sep 10 18:38:44 2012 UTC

#	Line 36 | Line 36
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).
39	<	* [4]  Vardeman & Gezelter, in progress (2009).
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		#include <algorithm>
#	Line 98 | 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;
102	<	MPI_Comm_size(MPI_COMM_WORLD, &nproc);
102	>	int nproc = MPI::COMM_WORLD.Get_size();
103		const int masterNode = 0;
104		int myNode = worldRank;
105		std::vector<int> tmpNFixedZmols(nproc, 0);
106		std::vector<int> nFixedZmolsInProc(nproc, 0);
107		tmpNFixedZmols[myNode] = fixedZmols.size();
108
109	<	//do MPI_ALLREDUCE to exchange the total number of atoms, rigidbodies and cutoff groups
110	<	MPI_Allreduce(&tmpNFixedZmols[0], &nFixedZmolsInProc[0], nproc, MPI_INT,
111	<	MPI_SUM, MPI_COMM_WORLD);
109	>	//do MPI_ALLREDUCE to exchange the total number of atoms,
110	>	//rigidbodies and cutoff groups
111	>	MPI::COMM_WORLD.Allreduce(&tmpNFixedZmols[0], &nFixedZmolsInProc[0],
112	>	nproc, MPI::INT, MPI::SUM);
113
114	<	MPI_Status ierr;
114	>	MPI::Status ierr;
115		int zmolIndex;
116		RealType data[3];
117
#	Line 131 | Line 132 | namespace OpenMD {
132
133		} else {
134		for(int k =0 ; k < nFixedZmolsInProc[i]; ++k) {
135	<	MPI_Recv(&zmolIndex, 1, MPI_INT, i, 0, MPI_COMM_WORLD,&ierr);
136	<	MPI_Recv(data, 3, MPI_REALTYPE, i, 0, MPI_COMM_WORLD,&ierr);
135	>	MPI::COMM_WORLD.Recv(&zmolIndex, 1, MPI::INT, i, 0, ierr);
136	>	MPI::COMM_WORLD.Recv(data, 3, MPI::REALTYPE, i, 0, ierr);
137		tmpData.zmolIndex = zmolIndex;
138		tmpData.zforce= data[0];
139		tmpData.zpos = data[1];
#	Line 160 | Line 161 | namespace OpenMD {
161		data[0] = j->fz;
162		data[1] = j->zpos;
163		data[2] = j->param.zTargetPos;
164	<	MPI_Send(&zmolIndex, 1, MPI_INT, masterNode, 0, MPI_COMM_WORLD);
165	<	MPI_Send(data, 3, MPI_REALTYPE, masterNode, 0, MPI_COMM_WORLD);
164	>	MPI::COMM_WORLD.Send(&zmolIndex, 1, MPI::INT, masterNode, 0);
165	>	MPI::COMM_WORLD.Send(data, 3, MPI::REALTYPE, masterNode, 0);
166
167		}
168		}

Comparing trunk/src/io/ZConsWriter.cpp (property svn:keywords):
Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC vs.
Revision 1796 by gezelter, Mon Sep 10 18:38:44 2012 UTC

#	Line 0 | Line 1
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