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38 #ifndef GMX_MDTYPES_COMMREC_H
39 #define GMX_MDTYPES_COMMREC_H
43 #include "gromacs/utility/gmxassert.h"
44 #include "gromacs/utility/gmxmpi.h"
48 #define DUTY_PP (1U << 0U)
49 #define DUTY_PME (1U << 1U)
51 //! Whether the current DD role is master or slave
58 //! Whether one or more ranks are used
76 /* The nodeids in one sim are numbered sequentially from 0.
77 * All communication within some simulation should happen
78 * in mpi_comm_mysim, or its subset mpi_comm_mygroup.
80 //! The rank-id in mpi_comm_mysim;
82 //! The number of ranks in mpi_comm_mysim
84 //! The number of separate PME ranks, 0 when no separate PME ranks are used
87 //! The rank-id in mpi_comm_mygroup;
90 /* MPI communicators within a single simulation
91 * Note: other parts of the code may further subset these communicators.
93 MPI_Comm mpi_comm_mysim; /* communicator including all ranks of
94 a single simulation */
95 MPI_Comm mpi_comm_mygroup; /* subset of mpi_comm_mysim including only
96 the ranks in the same group (PP or PME) */
97 //! The number of ranks in mpi_comm_mygroup
98 int sizeOfMyGroupCommunicator;
100 //! The communicator used before DD was initialized
101 MPI_Comm mpiDefaultCommunicator;
102 int sizeOfDefaultCommunicator;
103 int rankInDefaultCommunicator;
107 /* For domain decomposition */
110 /* The duties of this node, see the DUTY_ defines above.
111 * This should be read through thisRankHasDuty() or getThisRankDuties().
117 * Returns the rank's duty, and asserts that it has been initialized.
119 inline int getThisRankDuties(const t_commrec* cr)
121 GMX_ASSERT(cr, "Invalid commrec pointer");
122 GMX_ASSERT(cr->duty != 0, "Commrec duty was not initialized!");
127 * A convenience getter for the commrec duty assignment;
128 * asserts that duty is actually valid (have been initialized).
130 * \param[in] cr Communication structure pointer
131 * \param[in] duty A single duty's corresponding DUTY_ flag. Combinations are not supported.
133 * \returns Whether this duty is assigned to this rank.
135 inline bool thisRankHasDuty(const t_commrec* cr, int duty)
137 GMX_ASSERT((duty == DUTY_PME) || (duty == DUTY_PP), "Invalid duty type");
138 return (getThisRankDuties(cr) & duty) != 0;
141 /*! \brief True if this is a simulation with more than 1 rank
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)
148 //! True of this is the master node
149 #define MASTER(cr) (((cr)->rankInDefaultCommunicator == 0) || !PAR(cr))
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))
155 //! The node id for this rank
156 #define RANK(cr, nodeid) (nodeid)
158 //! The node id for the master
159 #define MASTERRANK(cr) (0)
161 /*! \brief Returns whether the domain decomposition machinery is active
163 * Note that when the return value is true, there are not necessarily
164 * multiple domains. The domain decomposition machinery is also active and
165 * reorders the atoms also with a single MPI rank, or 1 PP and 1 PME rank,
166 * with most integrators. Only a few special non-integrator "integrators"
167 * do not (yet) support the domain decomposition machinery and therefore
168 * this macro is still needed.
170 #define DOMAINDECOMP(cr) ((cr)->dd != nullptr)
172 /*! \brief Returns whether we have actual domain decomposition for the particle-particle interactions
174 * Will return false when we use 1 rank for PP and 1 for PME
176 static bool inline havePPDomainDecomposition(const t_commrec* cr)
178 /* NOTE: It would be better to use cr->dd->nnodes, but we do not want
179 * to pull in a dependency on domdec.h into this file.
181 GMX_ASSERT(cr != nullptr, "Invalid call of havePPDomainDecomposition before commrec is made");
182 GMX_ASSERT(cr->npmenodes >= 0,
183 "Invalid call of havePPDomainDecomposition before MPMD automated decomposition was "
185 return (cr->dd != nullptr && cr->nnodes - cr->npmenodes > 1);