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33 * GRoups of Organic Molecules in ACtion for Science
44 typedef void* MPI_Comm;
45 typedef void* MPI_Request;
46 typedef void* MPI_Group;
60 typedef struct gmx_domdec_master *gmx_domdec_master_p_t;
63 int j0; /* j-cell start */
64 int j1; /* j-cell end */
65 int cg1; /* i-charge-group end */
66 int jcg0; /* j-charge-group start */
67 int jcg1; /* j-charge-group end */
68 ivec shift0; /* Minimum shifts to consider */
69 ivec shift1; /* Maximum shifts to consider */
70 } gmx_domdec_ns_ranges_t;
73 /* The number of zones including the home zone */
75 /* The shift of the zones with respect to the home zone */
76 ivec shift[DD_MAXZONE];
77 /* The charge group boundaries for the zones */
78 int cg_range[DD_MAXZONE+1];
79 /* The number of neighbor search zones with i-particles */
81 /* The neighbor search charge group ranges for each i-zone */
82 gmx_domdec_ns_ranges_t izone[DD_MAXIZONE];
85 typedef struct gmx_ga2la *gmx_ga2la_t;
87 typedef struct gmx_reverse_top *gmx_reverse_top_p_t;
89 typedef struct gmx_domdec_constraints *gmx_domdec_constraints_p_t;
91 typedef struct gmx_domdec_specat_comm *gmx_domdec_specat_comm_p_t;
93 typedef struct gmx_domdec_comm *gmx_domdec_comm_p_t;
95 typedef struct gmx_pme_comm_n_box *gmx_pme_comm_n_box_p_t;
102 /* Tells if the box is skewed for each of the three cartesian directions */
105 /* Orthogonal vectors for triclinic cells, Cartesian index */
107 /* Normal vectors for the cells walls */
113 /* these buffers are used as destination buffers if MPI_IN_PLACE isn't
115 int *ibuf; /* for ints */
118 gmx_large_int_t *libuf;
121 float *fbuf; /* for floats */
124 double *dbuf; /* for doubles */
126 } mpi_in_place_buf_t;
130 /* The DD particle-particle nodes only */
131 /* The communication setup within the communicator all
132 * defined in dd->comm in domdec.c
135 MPI_Comm mpi_comm_all;
136 /* Use MPI_Sendrecv communication instead of non-blocking calls */
138 /* The local DD cell index and rank */
143 /* Communication with the PME only nodes */
145 gmx_bool pme_receive_vir_ener;
146 gmx_pme_comm_n_box_p_t cnb;
148 MPI_Request req_pme[4];
151 /* The communication setup, identical for each cell, cartesian index */
154 ivec dim; /* indexed by 0 to ndim */
157 /* PBC from dim 0 to npbcdim */
163 /* Forward and backward neighboring cells, indexed by 0 to ndim */
164 int neighbor[DIM][2];
166 /* Only available on the master node */
167 gmx_domdec_master_p_t ma;
169 /* Are there inter charge group constraints */
170 gmx_bool bInterCGcons;
172 /* Global atom number to interaction list */
173 gmx_reverse_top_p_t reverse_top;
177 /* The number of inter charge-group exclusions */
182 gmx_domdec_specat_comm_p_t vsite_comm;
184 /* Constraint stuff */
185 gmx_domdec_constraints_p_t constraints;
186 gmx_domdec_specat_comm_p_t constraint_comm;
188 /* The local to gobal charge group index and local cg to local atom index */
194 /* Local atom to local cg index, only for special cases */
198 /* The number of home atoms */
200 /* The total number of atoms: home and received zones */
202 /* Index from the local atoms to the global atoms */
206 /* Global atom number to local atom number list */
209 /* Communication stuff */
210 gmx_domdec_comm_p_t comm;
212 /* The partioning count, to keep track of the state */
213 gmx_large_int_t ddp_count;
216 /* gmx_pme_recv_f buffer */
217 int pme_recv_f_alloc;
218 rvec *pme_recv_f_buf;
222 typedef struct gmx_partdec *gmx_partdec_p_t;
227 MPI_Group mpi_group_masters;
228 MPI_Comm mpi_comm_masters;
229 /* these buffers are used as destination buffers if MPI_IN_PLACE isn't
231 mpi_in_place_buf_t *mpb;
234 #define DUTY_PP (1<<0)
235 #define DUTY_PME (1<<1)
247 } gmx_commrec_thread_t;
250 /* The nodeids in one sim are numbered sequentially from 0.
251 * All communication within some simulation should happen
252 * in mpi_comm_mysim, or its subset mpi_comm_mygroup.
254 int sim_nodeid,nnodes,npmenodes;
256 /* thread numbers: */
257 /* Not used yet: int threadid, nthreads; */
258 /* The nodeid in the PP/PME, PP or PME group */
260 MPI_Comm mpi_comm_mysim;
261 MPI_Comm mpi_comm_mygroup;
263 #ifdef GMX_THREAD_SHM_FDECOMP
264 gmx_commrec_thread_t thread;
269 /* For domain decomposition */
272 /* For particle decomposition */
275 /* The duties of this node, see the defines above */
280 /* these buffers are used as destination buffers if MPI_IN_PLACE isn't
282 mpi_in_place_buf_t *mpb;
285 #define MASTERNODE(cr) (((cr)->nodeid == 0) || !PAR(cr))
286 /* #define MASTERTHREAD(cr) ((cr)->threadid == 0) */
287 /* #define MASTER(cr) (MASTERNODE(cr) && MASTERTHREAD(cr)) */
288 #define MASTER(cr) MASTERNODE(cr)
289 #define SIMMASTER(cr) ((MASTER(cr) && ((cr)->duty & DUTY_PP)) || !PAR(cr))
290 #define NODEPAR(cr) ((cr)->nnodes > 1)
291 /* #define THREADPAR(cr) ((cr)->nthreads > 1) */
292 /* #define PAR(cr) (NODEPAR(cr) || THREADPAR(cr)) */
293 #define PAR(cr) NODEPAR(cr)
294 #define RANK(cr,nodeid) (nodeid)
295 #define MASTERRANK(cr) (0)
297 #define DOMAINDECOMP(cr) (((cr)->dd != NULL) && PAR(cr))
298 #define DDMASTER(dd) ((dd)->rank == (dd)->masterrank)
300 #define PARTDECOMP(cr) ((cr)->pd != NULL)
302 #define MULTISIM(cr) ((cr)->ms)
303 #define MSRANK(ms,nodeid) (nodeid)
304 #define MASTERSIM(ms) ((ms)->sim == 0)
306 /* The master of all (the node that prints the remaining run time etc.) */
307 #define MULTIMASTER(cr) (SIMMASTER(cr) && (!MULTISIM(cr) || MASTERSIM((cr)->ms)))