src/math/ParallelRandNumGen.cpp

/*
 * Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
 *
 * The University of Notre Dame grants you ("Licensee") a
 * non-exclusive, royalty free, license to use, modify and
 * redistribute this software in source and binary code form, provided
 * that the following conditions are met:
 *
 * 1. Redistributions of source code must retain the above copyright
 *    notice, this list of conditions and the following disclaimer.
 *
 * 2. Redistributions in binary form must reproduce the above copyright
 *    notice, this list of conditions and the following disclaimer in the
 *    documentation and/or other materials provided with the
 *    distribution.
 *
 * This software is provided "AS IS," without a warranty of any
 * kind. All express or implied conditions, representations and
 * warranties, including any implied warranty of merchantability,
 * fitness for a particular purpose or non-infringement, are hereby
 * excluded.  The University of Notre Dame and its licensors shall not
 * be liable for any damages suffered by licensee as a result of
 * using, modifying or distributing the software or its
 * derivatives. In no event will the University of Notre Dame or its
 * licensors be liable for any lost revenue, profit or data, or for
 * direct, indirect, special, consequential, incidental or punitive
 * damages, however caused and regardless of the theory of liability,
 * arising out of the use of or inability to use software, even if the
 * University of Notre Dame has been advised of the possibility of
 * such damages.
 *
 * SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
 * research, please cite the appropriate papers when you publish your
 * work.  Good starting points are:
 *                                                                      
 * [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).             
 * [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).          
 * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).          
 * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
 * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
 */
#ifdef IS_MPI
#include <mpi.h>
#endif

#include "math/ParallelRandNumGen.hpp"

namespace OpenMD {

  int ParallelRandNumGen::nCreatedRNG_ = 0;

  ParallelRandNumGen::ParallelRandNumGen(const uint32& oneSeed) {

    unsigned long seed = oneSeed;

#ifdef IS_MPI
    const int masterNode = 0;
    MPI_Bcast(&seed, 1, MPI_UNSIGNED_LONG, masterNode, MPI_COMM_WORLD); 
#endif

    if (seed != oneSeed) {
      sprintf(painCave.errMsg,
              "Using different seed to initialize ParallelRandNumGen.\n");
      painCave.isFatal = 1;;
      simError();
    }

    int nProcessors;
#ifdef IS_MPI
    MPI_Comm_size( MPI_COMM_WORLD, &nProcessors);
    MPI_Comm_rank( MPI_COMM_WORLD, &myRank_);

#else
    nProcessors = 1;
    myRank_ = 0;
#endif
    //In order to generate independent random number stream, the
    //actual seed used by random number generator is the seed passed
    //to the constructor plus the number of random number generators
    //which are already created.
    unsigned long newSeed = oneSeed + nCreatedRNG_;
    mtRand_ = new MTRand(newSeed, nProcessors, myRank_);
    
    ++nCreatedRNG_;
  }

  ParallelRandNumGen::ParallelRandNumGen() {

    int nProcessors;
#ifdef IS_MPI
    MPI_Comm_size( MPI_COMM_WORLD, &nProcessors);
    MPI_Comm_rank( MPI_COMM_WORLD, &myRank_);
#else
    nProcessors = 1;
    myRank_ = 0;
#endif
    mtRand_ = new MTRand(nProcessors, myRank_);

    seed();       /** @todo calling virtual function in constructor is
                      not a good design */
  }


  void ParallelRandNumGen::seed( const uint32 oneSeed ) {

    unsigned long seed = oneSeed;
#ifdef IS_MPI
    const int masterNode = 0;
    MPI_Bcast(&seed, 1, MPI_UNSIGNED_LONG, masterNode, MPI_COMM_WORLD); 
#endif
    if (seed != oneSeed) {
      sprintf(painCave.errMsg,
              "Using different seed to initialize ParallelRandNumGen.\n");
      painCave.isFatal = 1;;
      simError();
    }
    
    unsigned long newSeed = oneSeed +nCreatedRNG_;
    mtRand_->seed(newSeed);
    
    ++nCreatedRNG_;
  }
        
  void ParallelRandNumGen::seed() {

    std::vector<uint32> bigSeed;

#ifdef IS_MPI
    int size;
    const int masterNode = 0;
    if (worldRank == masterNode) {
#endif

      bigSeed = mtRand_->generateSeeds();

#ifdef IS_MPI
      size = bigSeed.size();
      MPI_Bcast(&size, 1, MPI_INT, masterNode, MPI_COMM_WORLD);
      MPI_Bcast(&bigSeed[0], size, MPI_UNSIGNED_LONG, masterNode, 
                MPI_COMM_WORLD);
    }else {
      MPI_Bcast(&size, 1, MPI_INT, masterNode, MPI_COMM_WORLD);
      bigSeed.resize(size);
      MPI_Bcast(&bigSeed[0], size, MPI_UNSIGNED_LONG, masterNode, 
                MPI_COMM_WORLD);
    }
#endif
    
    if (bigSeed.size() == 1) {
      mtRand_->seed(bigSeed[0]);
    } else {
      mtRand_->seed(&bigSeed[0], bigSeed.size());
    }

    ++nCreatedRNG_;
  }        
}
Revision:	1969
Committed:	Wed Feb 26 14:14:50 2014 UTC (11 years, 8 months ago) by gezelter
File size:	5018 byte(s)
Log Message:	Fixes to deal with deprecation of MPI C++ bindings. We've reverted back to the C calls.
#	User	Rev	Content
1	gezelter	507	/*
2	tim	388	* Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
3			*
4			* The University of Notre Dame grants you ("Licensee") a
5			* non-exclusive, royalty free, license to use, modify and
6			* redistribute this software in source and binary code form, provided
7			* that the following conditions are met:
8			*
9	gezelter	1390	* 1. Redistributions of source code must retain the above copyright
10	tim	388	* notice, this list of conditions and the following disclaimer.
11			*
12	gezelter	1390	* 2. Redistributions in binary form must reproduce the above copyright
13	tim	388	* notice, this list of conditions and the following disclaimer in the
14			* documentation and/or other materials provided with the
15			* distribution.
16			*
17			* This software is provided "AS IS," without a warranty of any
18			* kind. All express or implied conditions, representations and
19			* warranties, including any implied warranty of merchantability,
20			* fitness for a particular purpose or non-infringement, are hereby
21			* excluded. The University of Notre Dame and its licensors shall not
22			* be liable for any damages suffered by licensee as a result of
23			* using, modifying or distributing the software or its
24			* derivatives. In no event will the University of Notre Dame or its
25			* licensors be liable for any lost revenue, profit or data, or for
26			* direct, indirect, special, consequential, incidental or punitive
27			* damages, however caused and regardless of the theory of liability,
28			* arising out of the use of or inability to use software, even if the
29			* University of Notre Dame has been advised of the possibility of
30			* such damages.
31	gezelter	1390	*
32			* SUPPORT OPEN SCIENCE! If you use OpenMD or its source code in your
33			* research, please cite the appropriate papers when you publish your
34			* work. Good starting points are:
35			*
36			* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).
37			* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).
38	gezelter	1879	* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).
39	gezelter	1782	* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010).
40			* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41	tim	388	*/
42			#ifdef IS_MPI
43			#include <mpi.h>
44	gezelter	1241	#endif
45	tim	388
46	gezelter	1938	#include "math/ParallelRandNumGen.hpp"
47
48	gezelter	1390	namespace OpenMD {
49	tim	388
50	gezelter	507	int ParallelRandNumGen::nCreatedRNG_ = 0;
51	tim	388
52	gezelter	1241	ParallelRandNumGen::ParallelRandNumGen(const uint32& oneSeed) {
53	tim	388
54	gezelter	1313	unsigned long seed = oneSeed;
55
56	gezelter	1241	#ifdef IS_MPI
57	gezelter	1793	const int masterNode = 0;
58	gezelter	1969	MPI_Bcast(&seed, 1, MPI_UNSIGNED_LONG, masterNode, MPI_COMM_WORLD);
59	gezelter	1241	#endif
60	gezelter	1313
61	tim	392	if (seed != oneSeed) {
62	gezelter	507	sprintf(painCave.errMsg,
63			"Using different seed to initialize ParallelRandNumGen.\n");
64			painCave.isFatal = 1;;
65			simError();
66	tim	392	}
67
68	tim	388	int nProcessors;
69	gezelter	1241	#ifdef IS_MPI
70	gezelter	1969	MPI_Comm_size( MPI_COMM_WORLD, &nProcessors);
71			MPI_Comm_rank( MPI_COMM_WORLD, &myRank_);
72
73	gezelter	1241	#else
74			nProcessors = 1;
75			myRank_ = 0;
76			#endif
77			//In order to generate independent random number stream, the
78			//actual seed used by random number generator is the seed passed
79			//to the constructor plus the number of random number generators
80			//which are already created.
81	gezelter	1313	unsigned long newSeed = oneSeed + nCreatedRNG_;
82	tim	398	mtRand_ = new MTRand(newSeed, nProcessors, myRank_);
83	gezelter	1241
84	tim	388	++nCreatedRNG_;
85	gezelter	507	}
86	tim	388
87	gezelter	507	ParallelRandNumGen::ParallelRandNumGen() {
88	tim	388
89			int nProcessors;
90	gezelter	1241	#ifdef IS_MPI
91	gezelter	1969	MPI_Comm_size( MPI_COMM_WORLD, &nProcessors);
92			MPI_Comm_rank( MPI_COMM_WORLD, &myRank_);
93	gezelter	1241	#else
94			nProcessors = 1;
95			myRank_ = 0;
96			#endif
97	tim	398	mtRand_ = new MTRand(nProcessors, myRank_);
98	tim	388
99	gezelter	1241	seed(); /** @todo calling virtual function in constructor is
100			not a good design */
101	gezelter	507	}
102	tim	388
103
104	gezelter	507	void ParallelRandNumGen::seed( const uint32 oneSeed ) {
105	tim	388
106	gezelter	1313	unsigned long seed = oneSeed;
107	gezelter	1241	#ifdef IS_MPI
108	gezelter	1793	const int masterNode = 0;
109	gezelter	1969	MPI_Bcast(&seed, 1, MPI_UNSIGNED_LONG, masterNode, MPI_COMM_WORLD);
110	gezelter	1241	#endif
111	tim	388	if (seed != oneSeed) {
112	gezelter	507	sprintf(painCave.errMsg,
113			"Using different seed to initialize ParallelRandNumGen.\n");
114			painCave.isFatal = 1;;
115			simError();
116	tim	388	}
117	gezelter	1241
118	gezelter	1313	unsigned long newSeed = oneSeed +nCreatedRNG_;
119	tim	388	mtRand_->seed(newSeed);
120	gezelter	1241
121	tim	388	++nCreatedRNG_;
122	gezelter	507	}
123	tim	388
124	gezelter	507	void ParallelRandNumGen::seed() {
125	tim	388
126			std::vector<uint32> bigSeed;
127	gezelter	1793
128			#ifdef IS_MPI
129	gezelter	1797	int size;
130	tim	388	const int masterNode = 0;
131			if (worldRank == masterNode) {
132	gezelter	1241	#endif
133
134	gezelter	507	bigSeed = mtRand_->generateSeeds();
135	gezelter	1241
136			#ifdef IS_MPI
137	gezelter	1797	size = bigSeed.size();
138	gezelter	1969	MPI_Bcast(&size, 1, MPI_INT, masterNode, MPI_COMM_WORLD);
139			MPI_Bcast(&bigSeed[0], size, MPI_UNSIGNED_LONG, masterNode,
140			MPI_COMM_WORLD);
141	tim	388	}else {
142	gezelter	1969	MPI_Bcast(&size, 1, MPI_INT, masterNode, MPI_COMM_WORLD);
143	gezelter	507	bigSeed.resize(size);
144	gezelter	1969	MPI_Bcast(&bigSeed[0], size, MPI_UNSIGNED_LONG, masterNode,
145			MPI_COMM_WORLD);
146	tim	388	}
147	gezelter	1241	#endif
148	tim	388
149			if (bigSeed.size() == 1) {
150	gezelter	507	mtRand_->seed(bigSeed[0]);
151	tim	388	} else {
152	gezelter	507	mtRand_->seed(&bigSeed[0], bigSeed.size());
153	tim	388	}
154
155			++nCreatedRNG_;
156	gezelter	1241	}
157	tim	388	}