35 |
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* |
36 |
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* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). |
37 |
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* [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). |
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 |
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*/ |
41 |
– |
|
42 |
– |
#include "math/ParallelRandNumGen.hpp" |
42 |
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#ifdef IS_MPI |
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#include <mpi.h> |
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#endif |
45 |
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|
46 |
+ |
#include "math/ParallelRandNumGen.hpp" |
47 |
+ |
|
48 |
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namespace OpenMD { |
49 |
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|
50 |
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int ParallelRandNumGen::nCreatedRNG_ = 0; |
51 |
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|
52 |
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ParallelRandNumGen::ParallelRandNumGen(const uint32& oneSeed) { |
53 |
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|
53 |
– |
const int masterNode = 0; |
54 |
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unsigned long seed = oneSeed; |
55 |
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|
56 |
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#ifdef IS_MPI |
57 |
< |
MPI_Bcast(&seed, 1, MPI_UNSIGNED_LONG, masterNode, MPI_COMM_WORLD); |
57 |
> |
const int masterNode = 0; |
58 |
> |
MPI::COMM_WORLD.Bcast(&seed, 1, MPI::UNSIGNED_LONG, masterNode); |
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#endif |
60 |
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|
61 |
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if (seed != oneSeed) { |
67 |
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|
68 |
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int nProcessors; |
69 |
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#ifdef IS_MPI |
70 |
< |
MPI_Comm_size( MPI_COMM_WORLD, &nProcessors); |
71 |
< |
MPI_Comm_rank( MPI_COMM_WORLD, &myRank_); |
70 |
> |
nProcessors = MPI::COMM_WORLD.Get_size(); |
71 |
> |
myRank_ = MPI::COMM_WORLD.Get_rank(); |
72 |
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#else |
73 |
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nProcessors = 1; |
74 |
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myRank_ = 0; |
85 |
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|
86 |
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ParallelRandNumGen::ParallelRandNumGen() { |
87 |
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|
87 |
– |
std::vector<uint32> bigSeed; |
88 |
– |
const int masterNode = 0; |
88 |
|
int nProcessors; |
89 |
|
#ifdef IS_MPI |
90 |
< |
MPI_Comm_size( MPI_COMM_WORLD, &nProcessors); |
91 |
< |
MPI_Comm_rank( MPI_COMM_WORLD, &myRank_); |
90 |
> |
nProcessors = MPI::COMM_WORLD.Get_size(); |
91 |
> |
myRank_ = MPI::COMM_WORLD.Get_rank(); |
92 |
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#else |
93 |
|
nProcessors = 1; |
94 |
|
myRank_ = 0; |
102 |
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|
103 |
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void ParallelRandNumGen::seed( const uint32 oneSeed ) { |
104 |
|
|
106 |
– |
const int masterNode = 0; |
105 |
|
unsigned long seed = oneSeed; |
106 |
|
#ifdef IS_MPI |
107 |
< |
MPI_Bcast(&seed, 1, MPI_UNSIGNED_LONG, masterNode, MPI_COMM_WORLD); |
107 |
> |
const int masterNode = 0; |
108 |
> |
MPI::COMM_WORLD.Bcast(&seed, 1, MPI::UNSIGNED_LONG, masterNode); |
109 |
|
#endif |
110 |
|
if (seed != oneSeed) { |
111 |
|
sprintf(painCave.errMsg, |
123 |
|
void ParallelRandNumGen::seed() { |
124 |
|
|
125 |
|
std::vector<uint32> bigSeed; |
126 |
+ |
|
127 |
+ |
#ifdef IS_MPI |
128 |
|
int size; |
129 |
|
const int masterNode = 0; |
129 |
– |
#ifdef IS_MPI |
130 |
|
if (worldRank == masterNode) { |
131 |
|
#endif |
132 |
|
|
133 |
|
bigSeed = mtRand_->generateSeeds(); |
134 |
– |
size = bigSeed.size(); |
134 |
|
|
135 |
|
#ifdef IS_MPI |
136 |
< |
MPI_Bcast(&size, 1, MPI_INT, masterNode, MPI_COMM_WORLD); |
137 |
< |
MPI_Bcast(&bigSeed[0], size, MPI_UNSIGNED_LONG, masterNode, MPI_COMM_WORLD); |
136 |
> |
size = bigSeed.size(); |
137 |
> |
MPI::COMM_WORLD.Bcast(&size, 1, MPI::INT, masterNode); |
138 |
> |
MPI::COMM_WORLD.Bcast(&bigSeed[0], size, MPI::UNSIGNED_LONG, masterNode); |
139 |
|
}else { |
140 |
< |
MPI_Bcast(&size, 1, MPI_INT, masterNode, MPI_COMM_WORLD); |
140 |
> |
MPI::COMM_WORLD.Bcast(&size, 1, MPI::INT, masterNode); |
141 |
|
bigSeed.resize(size); |
142 |
< |
MPI_Bcast(&bigSeed[0], size, MPI_UNSIGNED_LONG, masterNode, MPI_COMM_WORLD); |
142 |
> |
MPI::COMM_WORLD.Bcast(&bigSeed[0], size, MPI::UNSIGNED_LONG, masterNode); |
143 |
|
} |
144 |
|
#endif |
145 |
|
|