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37 #ifndef GMX_MDTYPES_COMMREC_H
38 #define GMX_MDTYPES_COMMREC_H
42 #include "gromacs/math/vectypes.h"
43 #include "gromacs/utility/basedefinitions.h"
44 #include "gromacs/utility/gmxassert.h"
45 #include "gromacs/utility/gmxmpi.h"
46 #include "gromacs/utility/real.h"
51 /* these buffers are used as destination buffers if MPI_IN_PLACE isn't
53 int *ibuf; /* for ints */
59 float *fbuf; /* for floats */
62 double *dbuf; /* for doubles */
66 void done_mpi_in_place_buf(mpi_in_place_buf_t *buf);
72 MPI_Group mpi_group_masters = MPI_GROUP_NULL;
73 MPI_Comm mpi_comm_masters = MPI_COMM_NULL;
74 /* these buffers are used as destination buffers if MPI_IN_PLACE isn't
76 mpi_in_place_buf_t *mpb = nullptr;
79 #define DUTY_PP (1<<0)
80 #define DUTY_PME (1<<1)
91 /* The nodeids in one sim are numbered sequentially from 0.
92 * All communication within some simulation should happen
93 * in mpi_comm_mysim, or its subset mpi_comm_mygroup.
95 int sim_nodeid, nnodes, npmenodes;
98 /* Not used yet: int threadid, nthreads; */
99 /* The nodeid in the PP/PME, PP or PME group */
102 /* MPI communicators within a single simulation
103 * Note: other parts of the code may further subset these communicators.
105 MPI_Comm mpi_comm_mysim; /* communicator including all ranks of
106 a single simulation */
107 MPI_Comm mpi_comm_mygroup; /* subset of mpi_comm_mysim including only
108 the ranks in the same group (PP or PME) */
112 /* For domain decomposition */
115 /* The duties of this node, see the DUTY_ defines above.
116 * This should be read through thisRankHasDuty() or getThisRankDuties().
120 /* these buffers are used as destination buffers if MPI_IN_PLACE isn't
122 mpi_in_place_buf_t *mpb;
126 * Returns the rank's duty, and asserts that it has been initialized.
128 inline int getThisRankDuties(const t_commrec *cr)
130 GMX_ASSERT(cr, "Invalid commrec pointer");
131 GMX_ASSERT(cr->duty != 0, "Commrec duty was not initialized!");
136 * A convenience getter for the commrec duty assignment;
137 * asserts that duty is actually valid (have been initialized).
139 * \param[in] cr Communication structure pointer
140 * \param[in] duty A single duty's corresponding DUTY_ flag. Combinations are not supported.
142 * \returns Whether this duty is assigned to this rank.
144 inline bool thisRankHasDuty(const t_commrec *cr, int duty)
146 GMX_ASSERT((duty == DUTY_PME) || (duty == DUTY_PP), "Invalid duty type");
147 return (getThisRankDuties(cr) & duty) != 0;
150 //! True if this is a simulation with more than 1 node
151 #define PAR(cr) ((cr)->nnodes > 1)
153 //! True of this is the master node
154 #define MASTER(cr) (((cr)->nodeid == 0) || !PAR(cr))
156 //! True if this is the particle-particle master
157 #define SIMMASTER(cr) ((MASTER(cr) && thisRankHasDuty((cr), DUTY_PP)) || !PAR(cr))
159 //! The node id for this rank
160 #define RANK(cr, nodeid) (nodeid)
162 //! The node id for the master
163 #define MASTERRANK(cr) (0)
165 /*! \brief Do we use domain decomposition
167 * Note that even with particle decomposition removed, the use of
168 * non-DD parallelization in TPI, NM and multi-simulations means that
169 * PAR(cr) and DOMAINDECOMP(cr) are not universally synonymous. In
170 * particular, DOMAINDECOMP(cr) == true indicates that there is more
171 * than one domain, not just that the dd algorithm is active. */
172 #define DOMAINDECOMP(cr) (((cr)->dd != nullptr) && PAR(cr))
174 /*! \brief Returns whether we have actual domain decomposition for the particle-particle interactions
176 * Will return false when we use 1 rank for PP and 1 for PME
178 static bool inline havePPDomainDecomposition(const t_commrec *cr)
180 /* NOTE: It would be better to use cr->dd->nnodes, but we do not want
181 * to pull in a dependency on domdec.h into this file.
183 return (cr != nullptr &&
185 cr->nnodes - cr->npmenodes > 1);