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33 * GRoups of Organic Molecules in ACtion for Science
42 #include "../thread_mpi/tmpi.h"
43 #include "../thread_mpi/mpi_bindings.h"
45 typedef void* MPI_Comm;
46 typedef void* MPI_Request;
47 typedef void* MPI_Group;
61 typedef struct gmx_domdec_master *gmx_domdec_master_p_t;
64 int j0; /* j-cell start */
65 int j1; /* j-cell end */
66 int cg1; /* i-charge-group end */
67 int jcg0; /* j-charge-group start */
68 int jcg1; /* j-charge-group end */
69 ivec shift0; /* Minimum shifts to consider */
70 ivec shift1; /* Maximum shifts to consider */
71 } gmx_domdec_ns_ranges_t;
74 /* The number of zones including the home zone */
76 /* The shift of the zones with respect to the home zone */
77 ivec shift[DD_MAXZONE];
78 /* The charge group boundaries for the zones */
79 int cg_range[DD_MAXZONE+1];
80 /* The number of neighbor search zones with i-particles */
82 /* The neighbor search charge group ranges for each i-zone */
83 gmx_domdec_ns_ranges_t izone[DD_MAXIZONE];
86 typedef struct gmx_ga2la *gmx_ga2la_t;
88 typedef struct gmx_reverse_top *gmx_reverse_top_p_t;
90 typedef struct gmx_domdec_constraints *gmx_domdec_constraints_p_t;
92 typedef struct gmx_domdec_specat_comm *gmx_domdec_specat_comm_p_t;
94 typedef struct gmx_domdec_comm *gmx_domdec_comm_p_t;
96 typedef struct gmx_pme_comm_n_box *gmx_pme_comm_n_box_p_t;
103 /* Tells if the box is skewed for each of the three cartesian directions */
106 /* Orthogonal vectors for triclinic cells, Cartesian index */
108 /* Normal vectors for the cells walls */
114 /* these buffers are used as destination buffers if MPI_IN_PLACE isn't
116 int *ibuf; /* for ints */
119 gmx_large_int_t *libuf;
122 float *fbuf; /* for floats */
125 double *dbuf; /* for doubles */
127 } mpi_in_place_buf_t;
131 /* The DD particle-particle nodes only */
132 /* The communication setup within the communicator all
133 * defined in dd->comm in domdec.c
136 MPI_Comm mpi_comm_all;
137 /* Use MPI_Sendrecv communication instead of non-blocking calls */
139 /* The local DD cell index and rank */
144 /* Communication with the PME only nodes */
146 gmx_bool pme_receive_vir_ener;
147 gmx_pme_comm_n_box_p_t cnb;
149 MPI_Request req_pme[4];
152 /* The communication setup, identical for each cell, cartesian index */
155 ivec dim; /* indexed by 0 to ndim */
158 /* PBC from dim 0 to npbcdim */
164 /* Forward and backward neighboring cells, indexed by 0 to ndim */
165 int neighbor[DIM][2];
167 /* Only available on the master node */
168 gmx_domdec_master_p_t ma;
170 /* Are there inter charge group constraints */
171 gmx_bool bInterCGcons;
173 /* Global atom number to interaction list */
174 gmx_reverse_top_p_t reverse_top;
178 /* The number of inter charge-group exclusions */
183 gmx_domdec_specat_comm_p_t vsite_comm;
185 /* Constraint stuff */
186 gmx_domdec_constraints_p_t constraints;
187 gmx_domdec_specat_comm_p_t constraint_comm;
189 /* The local to gobal charge group index and local cg to local atom index */
195 /* Local atom to local cg index, only for special cases */
199 /* The number of home atoms */
201 /* The total number of atoms: home and received zones */
203 /* Index from the local atoms to the global atoms */
207 /* Global atom number to local atom number list */
210 /* Communication stuff */
211 gmx_domdec_comm_p_t comm;
213 /* The partioning count, to keep track of the state */
214 gmx_large_int_t ddp_count;
217 /* gmx_pme_recv_f buffer */
218 int pme_recv_f_alloc;
219 rvec *pme_recv_f_buf;
223 typedef struct gmx_partdec *gmx_partdec_p_t;
228 MPI_Group mpi_group_masters;
229 MPI_Comm mpi_comm_masters;
230 /* these buffers are used as destination buffers if MPI_IN_PLACE isn't
232 mpi_in_place_buf_t *mpb;
235 #define DUTY_PP (1<<0)
236 #define DUTY_PME (1<<1)
248 } gmx_commrec_thread_t;
251 /* The nodeids in one sim are numbered sequentially from 0.
252 * All communication within some simulation should happen
253 * in mpi_comm_mysim, or its subset mpi_comm_mygroup.
255 int sim_nodeid,nnodes,npmenodes;
257 /* thread numbers: */
258 /* Not used yet: int threadid, nthreads; */
259 /* The nodeid in the PP/PME, PP or PME group */
261 MPI_Comm mpi_comm_mysim;
262 MPI_Comm mpi_comm_mygroup;
264 #ifdef GMX_THREAD_SHM_FDECOMP
265 gmx_commrec_thread_t thread;
270 /* For domain decomposition */
273 /* For particle decomposition */
276 /* The duties of this node, see the defines above */
281 /* these buffers are used as destination buffers if MPI_IN_PLACE isn't
283 mpi_in_place_buf_t *mpb;
286 #define MASTERNODE(cr) ((cr)->nodeid == 0)
287 /* #define MASTERTHREAD(cr) ((cr)->threadid == 0) */
288 /* #define MASTER(cr) (MASTERNODE(cr) && MASTERTHREAD(cr)) */
289 #define MASTER(cr) MASTERNODE(cr)
290 #define SIMMASTER(cr) (MASTER(cr) && ((cr)->duty & DUTY_PP))
291 #define NODEPAR(cr) ((cr)->nnodes > 1)
292 /* #define THREADPAR(cr) ((cr)->nthreads > 1) */
293 /* #define PAR(cr) (NODEPAR(cr) || THREADPAR(cr)) */
294 #define PAR(cr) NODEPAR(cr)
295 #define RANK(cr,nodeid) (nodeid)
296 #define MASTERRANK(cr) (0)
298 #define DOMAINDECOMP(cr) ((cr)->dd != NULL)
299 #define DDMASTER(dd) ((dd)->rank == (dd)->masterrank)
301 #define PARTDECOMP(cr) ((cr)->pd != NULL)
303 #define MULTISIM(cr) ((cr)->ms)
304 #define MSRANK(ms,nodeid) (nodeid)
305 #define MASTERSIM(ms) ((ms)->sim == 0)
307 /* The master of all (the node that prints the remaining run time etc.) */
308 #define MULTIMASTER(cr) (SIMMASTER(cr) && (!MULTISIM(cr) || MASTERSIM((cr)->ms)))