1 /*
2 * This file is part of the GROMACS molecular simulation package.
3 *
4 * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
5 * Copyright (c) 2001-2004, The GROMACS development team.
6 * Copyright (c) 2013,2014,2015,2017,2018 by the GROMACS development team.
7 * Copyright (c) 2019,2020, by the GROMACS development team, led by
8 * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
9 * and including many others, as listed in the AUTHORS file in the
10 * top-level source directory and at http://www.gromacs.org.
11 *
12 * GROMACS is free software; you can redistribute it and/or
13 * modify it under the terms of the GNU Lesser General Public License
14 * as published by the Free Software Foundation; either version 2.1
15 * of the License, or (at your option) any later version.
16 *
17 * GROMACS is distributed in the hope that it will be useful,
18 * but WITHOUT ANY WARRANTY; without even the implied warranty of
19 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
20 * Lesser General Public License for more details.
21 *
22 * You should have received a copy of the GNU Lesser General Public
23 * License along with GROMACS; if not, see
24 * http://www.gnu.org/licenses, or write to the Free Software Foundation,
25 * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
26 *
27 * If you want to redistribute modifications to GROMACS, please
28 * consider that scientific software is very special. Version
29 * control is crucial - bugs must be traceable. We will be happy to
30 * consider code for inclusion in the official distribution, but
31 * derived work must not be called official GROMACS. Details are found
32 * in the README & COPYING files - if they are missing, get the
33 * official version at http://www.gromacs.org.
34 *
35 * To help us fund GROMACS development, we humbly ask that you cite
36 * the research papers on the package. Check out http://www.gromacs.org.
37 */
38 #ifndef GMX_MDTYPES_COMMREC_H
39 #define GMX_MDTYPES_COMMREC_H
40
41 #include <stddef.h>
42
43 #include "gromacs/utility/basedefinitions.h"
44 #include "gromacs/utility/gmxassert.h"
45 #include "gromacs/utility/gmxmpi.h"
46
47 struct mpi_in_place_buf_t;
48 struct gmx_domdec_t;
49
50 #define DUTY_PP (1U << 0U)
51 #define DUTY_PME (1U << 1U)
52
53 //! Whether the current DD role is master or slave
54 enum class DDRole
55 {
56 Master,
57 Agent
58 };
59
60 //! Whether one or more ranks are used
61 enum class NumRanks
62 {
63 Single,
64 Multiple
65 };
66
67 typedef struct
68 {
69 int bUse;
70 MPI_Comm comm_intra;
71 int rank_intra;
72 MPI_Comm comm_inter;
73
74 } gmx_nodecomm_t;
75
76 struct t_commrec
77 {
78 /* The nodeids in one sim are numbered sequentially from 0.
79 * All communication within some simulation should happen
80 * in mpi_comm_mysim, or its subset mpi_comm_mygroup.
81 */
82 int sim_nodeid, nnodes, npmenodes;
83
84 /* thread numbers: */
85 /* Not used yet: int threadid, nthreads; */
86 /* The nodeid in the PP/PME, PP or PME group */
87 int nodeid;
88
89 /* MPI communicators within a single simulation
90 * Note: other parts of the code may further subset these communicators.
91 */
92 MPI_Comm mpi_comm_mysim; /* communicator including all ranks of
93 a single simulation */
94 MPI_Comm mpi_comm_mygroup; /* subset of mpi_comm_mysim including only
95 the ranks in the same group (PP or PME) */
96 //! The communicator used before DD was initialized
97 MPI_Comm mpiDefaultCommunicator;
98 int sizeOfDefaultCommunicator;
99 int rankInDefaultCommunicator;
100
101 gmx_nodecomm_t nc;
102
103 /* For domain decomposition */
104 gmx_domdec_t* dd;
105
106 /* The duties of this node, see the DUTY_ defines above.
107 * This should be read through thisRankHasDuty() or getThisRankDuties().
108 */
109 int duty;
110
111 /* these buffers are used as destination buffers if MPI_IN_PLACE isn't
112 supported.*/
113 mpi_in_place_buf_t* mpb;
114 };
115
116 /*! \brief
117 * Returns the rank's duty, and asserts that it has been initialized.
118 */
getThisRankDuties(const t_commrec * cr)119 inline int getThisRankDuties(const t_commrec* cr)
120 {
121 GMX_ASSERT(cr, "Invalid commrec pointer");
122 GMX_ASSERT(cr->duty != 0, "Commrec duty was not initialized!");
123 return cr->duty;
124 }
125
126 /*! \brief
127 * A convenience getter for the commrec duty assignment;
128 * asserts that duty is actually valid (have been initialized).
129 *
130 * \param[in] cr Communication structure pointer
131 * \param[in] duty A single duty's corresponding DUTY_ flag. Combinations are not supported.
132 *
133 * \returns Whether this duty is assigned to this rank.
134 */
thisRankHasDuty(const t_commrec * cr,int duty)135 inline bool thisRankHasDuty(const t_commrec* cr, int duty)
136 {
137 GMX_ASSERT((duty == DUTY_PME) || (duty == DUTY_PP), "Invalid duty type");
138 return (getThisRankDuties(cr) & duty) != 0;
139 }
140
141 /*! \brief True if this is a simulation with more than 1 rank
142 *
143 * In particular, this is true for multi-rank runs with TPI and NM, because
144 * they use a decomposition that is not the domain decomposition used by
145 * other simulation types. */
146 #define PAR(cr) ((cr)->sizeOfDefaultCommunicator > 1)
147
148 //! True of this is the master node
149 #define MASTER(cr) (((cr)->rankInDefaultCommunicator == 0) || !PAR(cr))
150
151 // Note that currently, master is always PP master, so this is equivalent to MASTER(cr)
152 //! True if this is the particle-particle master
153 #define SIMMASTER(cr) ((MASTER(cr) && thisRankHasDuty((cr), DUTY_PP)) || !PAR(cr))
154
155 //! The node id for this rank
156 #define RANK(cr, nodeid) (nodeid)
157
158 //! The node id for the master
159 #define MASTERRANK(cr) (0)
160
161 /*! \brief Do we decompose the work of this simulation?
162 *
163 * True if this simulation uses more than one PP rank, or if this simulation
164 * uses at least one PME-only rank.
165 *
166 * PAR(cr) is true if this is true, but the converse does not apply (see docs
167 * of PAR(cr)).
168 *
169 * This is true if havePPDomainDecomposition is true, but the converse does not
170 * apply (see docs of havePpDomainDecomposition()).
171 *
172 * \todo As part of Issue #2395, replace calls to this with
173 * havePPDomainDecomposition or a call of some other/new function, as
174 * appropriate to each case. Then eliminate this macro. */
175 #define DOMAINDECOMP(cr) (((cr)->dd != nullptr) && PAR(cr))
176
177 /*! \brief Returns whether we have actual domain decomposition for the particle-particle interactions
178 *
179 * Will return false when we use 1 rank for PP and 1 for PME
180 */
havePPDomainDecomposition(const t_commrec * cr)181 static bool inline havePPDomainDecomposition(const t_commrec* cr)
182 {
183 /* NOTE: It would be better to use cr->dd->nnodes, but we do not want
184 * to pull in a dependency on domdec.h into this file.
185 */
186 GMX_ASSERT(cr != nullptr, "Invalid call of havePPDomainDecomposition before commrec is made");
187 GMX_ASSERT(cr->npmenodes >= 0,
188 "Invalid call of havePPDomainDecomposition before MPMD automated decomposition was "
189 "chosen.");
190 return (cr->dd != nullptr && cr->nnodes - cr->npmenodes > 1);
191 }
192
193 #endif
194