OpenMD 3.2
Molecular Dynamics in the Open
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RandNumGen.cpp
1/*
2 * Copyright (c) 2004-present, The University of Notre Dame. All rights
3 * reserved.
4 *
5 * Redistribution and use in source and binary forms, with or without
6 * modification, are permitted provided that the following conditions are met:
7 *
8 * 1. Redistributions of source code must retain the above copyright notice,
9 * this list of conditions and the following disclaimer.
10 *
11 * 2. Redistributions in binary form must reproduce the above copyright notice,
12 * this list of conditions and the following disclaimer in the documentation
13 * and/or other materials provided with the distribution.
14 *
15 * 3. Neither the name of the copyright holder nor the names of its
16 * contributors may be used to endorse or promote products derived from
17 * this software without specific prior written permission.
18 *
19 * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS"
20 * AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
21 * IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE
22 * ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE
23 * LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR
24 * CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF
25 * SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS
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27 * CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE)
28 * ARISING IN ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE
29 * POSSIBILITY OF SUCH DAMAGE.
30 *
31 * SUPPORT OPEN SCIENCE! If you use OpenMD or its source code in your
32 * research, please cite the following paper when you publish your work:
33 *
34 * [1] Drisko et al., J. Open Source Softw. 9, 7004 (2024).
35 *
36 * Good starting points for code and simulation methodology are:
37 *
38 * [2] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).
39 * [3] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).
40 * [4] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).
41 * [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
42 * [6] Kuang & Gezelter, Mol. Phys., 110, 691-701 (2012).
43 * [7] Lamichhane, Gezelter & Newman, J. Chem. Phys. 141, 134109 (2014).
44 * [8] Bhattarai, Newman & Gezelter, Phys. Rev. B 99, 094106 (2019).
45 * [9] Drisko & Gezelter, J. Chem. Theory Comput. 20, 4986-4997 (2024).
46 */
47
48#include "utils/RandNumGen.hpp"
49
50#ifdef IS_MPI
51#include <mpi.h>
52#endif
53
54#include <numeric>
55#include <random>
56#include <vector>
57
58namespace OpenMD::Utils {
59
60 RandNumGen::RandNumGen(result_type seed) {
61 int worldRank {};
62 int nProcessors {1};
63
64#ifdef IS_MPI
65 MPI_Comm_rank(MPI_COMM_WORLD, &worldRank);
66 MPI_Comm_size(MPI_COMM_WORLD, &nProcessors);
67#endif
68 result_type result;
69 std::vector<result_type> seeds(nProcessors);
70
71#ifdef IS_MPI
72 if (worldRank == 0) {
73#endif
74 std::vector<result_type> initalSequence(nProcessors);
75 std::iota(initalSequence.begin(), initalSequence.end(), seed);
76
77 // Generate the seed_seq to initialize the RNG on each processor
78 std::seed_seq seq(initalSequence.begin(), initalSequence.end());
79
80 seq.generate(seeds.begin(), seeds.end());
81#ifdef IS_MPI
82 }
83
84 MPI_Bcast(&seeds[0], nProcessors, MPI_UINT32_T, 0, MPI_COMM_WORLD);
85#endif
86 result = seeds[worldRank];
87
88 engine = std::mt19937(result);
89 }
90} // namespace OpenMD::Utils