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37 /*! \libinternal \file
38 * \brief Declares structures related to domain decomposition.
40 * \author Berk Hess <hess@kth.se>
41 * \author David van der Spoel <david.vanderspoel@icm.uu.se>
43 * \ingroup module_domdec
45 #ifndef GMX_DOMDEC_DOMDEC_STRUCT_H
46 #define GMX_DOMDEC_DOMDEC_STRUCT_H
53 #include "gromacs/math/vectypes.h"
54 #include "gromacs/topology/block.h"
55 #include "gromacs/utility/basedefinitions.h"
56 #include "gromacs/utility/gmxmpi.h"
57 #include "gromacs/utility/real.h"
59 //! Max number of zones in domain decomposition
61 //! Max number of izones in domain decomposition
64 struct AtomDistribution;
65 struct gmx_domdec_comm_t;
66 struct gmx_domdec_constraints_t;
67 struct gmx_domdec_specat_comm_t;
69 struct gmx_pme_comm_n_box_t;
70 struct gmx_reverse_top_t;
74 template <typename T> class HashedMap;
75 class LocalAtomSetManager;
79 int j0; /* j-zone start */
80 int j1; /* j-zone end */
81 int cg1; /* i-charge-group end */
82 int jcg0; /* j-charge-group start */
83 int jcg1; /* j-charge-group end */
84 ivec shift0; /* Minimum shifts to consider */
85 ivec shift1; /* Maximum shifts to consider */
86 } gmx_domdec_ns_ranges_t;
89 rvec x0; /* Zone lower corner in triclinic coordinates */
90 rvec x1; /* Zone upper corner in triclinic coordinates */
91 rvec bb_x0; /* Zone bounding box lower corner in Cartesian coords */
92 rvec bb_x1; /* Zone bounding box upper corner in Cartesian coords */
93 } gmx_domdec_zone_size_t;
95 struct gmx_domdec_zones_t {
96 /* The number of zones including the home zone */
98 /* The shift of the zones with respect to the home zone */
99 ivec shift[DD_MAXZONE];
100 /* The charge group boundaries for the zones */
101 int cg_range[DD_MAXZONE+1];
102 /* The number of neighbor search zones with i-particles */
104 /* The neighbor search charge group ranges for each i-zone */
105 gmx_domdec_ns_ranges_t izone[DD_MAXIZONE];
106 /* Boundaries of the zones */
107 gmx_domdec_zone_size_t size[DD_MAXZONE];
108 /* The cg density of the home zone */
117 /* Tells if the box is skewed for each of the three cartesian directions */
120 /* Orthogonal vectors for triclinic cells, Cartesian index */
122 /* Normal vectors for the cells walls */
127 struct gmx_domdec_t { //NOLINT(clang-analyzer-optin.performance.Padding)
128 /* The DD particle-particle nodes only */
129 /* The communication setup within the communicator all
130 * defined in dd->comm in domdec.c
133 MPI_Comm mpi_comm_all;
134 /* Use MPI_Sendrecv communication instead of non-blocking calls */
136 /* The local DD cell index and rank */
141 /* Communication with the PME only nodes */
143 gmx_bool pme_receive_vir_ener;
144 gmx_pme_comm_n_box_t *cnb = nullptr;
146 MPI_Request req_pme[8];
149 /* The communication setup, identical for each cell, cartesian index */
152 ivec dim; /* indexed by 0 to ndim */
154 /* TODO: Move the next 4, and more from domdec_internal.h, to a simulation system */
156 /* PBC from dim 0 (X) to npbcdim */
158 /* The system is bounded from 0 (X) to numBoundedDimensions */
159 int numBoundedDimensions;
160 /* Does the box size change during the simulaton? */
166 /* Forward and backward neighboring cells, indexed by 0 to ndim */
167 int neighbor[DIM][2];
169 /* Only available on the master node */
170 std::unique_ptr<AtomDistribution> ma;
172 /* Can atoms connected by constraints be assigned to different domains? */
173 bool splitConstraints;
174 /* Can atoms connected by settles be assigned to different domains? */
177 /* Global atom number to interaction list */
178 gmx_reverse_top_t *reverse_top;
182 /* The number of inter charge-group exclusions */
186 gmx::HashedMap<int> *ga2la_vsite = nullptr;
187 gmx_domdec_specat_comm_t *vsite_comm = nullptr;
188 std::vector<int> vsite_requestedGlobalAtomIndices;
190 /* Constraint stuff */
191 gmx_domdec_constraints_t *constraints = nullptr;
192 gmx_domdec_specat_comm_t *constraint_comm = nullptr;
194 /* The number of home atom groups */
196 /* Global atom group indices for the home and all non-home groups */
197 std::vector<int> globalAtomGroupIndices;
199 /* Index from the local atoms to the global atoms, covers home and received zones */
200 std::vector<int> globalAtomIndices;
202 /* Global atom number to local atom number list */
203 gmx_ga2la_t *ga2la = nullptr;
205 /* Communication stuff */
206 gmx_domdec_comm_t *comm;
208 /* The partioning count, to keep track of the state */
211 /* The managed atom sets that are updated in domain decomposition */
212 gmx::LocalAtomSetManager * atomSets;
214 /* gmx_pme_recv_f buffer */
215 int pme_recv_f_alloc = 0;
216 rvec *pme_recv_f_buf = nullptr;
219 //! Are we the master node for domain decomposition
220 static inline bool DDMASTER(const gmx_domdec_t &dd)
222 return dd.rank == dd.masterrank;
225 //! Are we the master node for domain decomposition, deprecated
226 static inline bool DDMASTER(const gmx_domdec_t *dd)
228 return dd->rank == dd->masterrank;