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33 * GRoups of Organic Molecules in ACtion for Science
38 #include "../../utility/gmxmpi.h"
49 typedef struct gmx_domdec_master *gmx_domdec_master_p_t;
52 int j0; /* j-zone start */
53 int j1; /* j-zone end */
54 int cg1; /* i-charge-group end */
55 int jcg0; /* j-charge-group start */
56 int jcg1; /* j-charge-group end */
57 ivec shift0; /* Minimum shifts to consider */
58 ivec shift1; /* Maximum shifts to consider */
59 } gmx_domdec_ns_ranges_t;
62 rvec x0; /* Zone lower corner in triclinic coordinates */
63 rvec x1; /* Zone upper corner in triclinic coordinates */
64 rvec bb_x0; /* Zone bounding box lower corner in Cartesian coords */
65 rvec bb_x1; /* Zone bounding box upper corner in Cartesian coords */
66 } gmx_domdec_zone_size_t;
69 /* The number of zones including the home zone */
71 /* The shift of the zones with respect to the home zone */
72 ivec shift[DD_MAXZONE];
73 /* The charge group boundaries for the zones */
74 int cg_range[DD_MAXZONE+1];
75 /* The number of neighbor search zones with i-particles */
77 /* The neighbor search charge group ranges for each i-zone */
78 gmx_domdec_ns_ranges_t izone[DD_MAXIZONE];
79 /* Boundaries of the zones */
80 gmx_domdec_zone_size_t size[DD_MAXZONE];
81 /* The cg density of the home zone */
85 typedef struct gmx_ga2la *gmx_ga2la_t;
87 typedef struct gmx_hash *gmx_hash_t;
89 typedef struct gmx_reverse_top *gmx_reverse_top_p_t;
91 typedef struct gmx_domdec_constraints *gmx_domdec_constraints_p_t;
93 typedef struct gmx_domdec_specat_comm *gmx_domdec_specat_comm_p_t;
95 typedef struct gmx_domdec_comm *gmx_domdec_comm_p_t;
97 typedef struct gmx_pme_comm_n_box *gmx_pme_comm_n_box_p_t;
104 /* Tells if the box is skewed for each of the three cartesian directions */
107 /* Orthogonal vectors for triclinic cells, Cartesian index */
109 /* Normal vectors for the cells walls */
115 /* these buffers are used as destination buffers if MPI_IN_PLACE isn't
117 int *ibuf; /* for ints */
120 gmx_large_int_t *libuf;
123 float *fbuf; /* for floats */
126 double *dbuf; /* for doubles */
128 } mpi_in_place_buf_t;
132 /* The DD particle-particle nodes only */
133 /* The communication setup within the communicator all
134 * defined in dd->comm in domdec.c
137 MPI_Comm mpi_comm_all;
138 /* Use MPI_Sendrecv communication instead of non-blocking calls */
140 /* The local DD cell index and rank */
145 /* Communication with the PME only nodes */
147 gmx_bool pme_receive_vir_ener;
148 gmx_pme_comm_n_box_p_t cnb;
150 MPI_Request req_pme[4];
153 /* The communication setup, identical for each cell, cartesian index */
156 ivec dim; /* indexed by 0 to ndim */
159 /* PBC from dim 0 to npbcdim */
165 /* Forward and backward neighboring cells, indexed by 0 to ndim */
166 int neighbor[DIM][2];
168 /* Only available on the master node */
169 gmx_domdec_master_p_t ma;
171 /* Are there inter charge group constraints */
172 gmx_bool bInterCGcons;
173 gmx_bool bInterCGsettles;
175 /* Global atom number to interaction list */
176 gmx_reverse_top_p_t reverse_top;
180 /* The number of inter charge-group exclusions */
184 gmx_hash_t ga2la_vsite;
185 gmx_domdec_specat_comm_p_t vsite_comm;
187 /* Constraint stuff */
188 gmx_domdec_constraints_p_t constraints;
189 gmx_domdec_specat_comm_p_t constraint_comm;
191 /* The local to gobal charge group index and local cg to local atom index */
197 /* Local atom to local cg index, only for special cases */
201 /* The number of home atoms */
203 /* The total number of atoms: home and received zones */
205 /* Index from the local atoms to the global atoms */
209 /* Global atom number to local atom number list */
212 /* Communication stuff */
213 gmx_domdec_comm_p_t comm;
215 /* The partioning count, to keep track of the state */
216 gmx_large_int_t ddp_count;
219 /* gmx_pme_recv_f buffer */
220 int pme_recv_f_alloc;
221 rvec *pme_recv_f_buf;
225 typedef struct gmx_partdec *gmx_partdec_p_t;
230 MPI_Group mpi_group_masters;
231 MPI_Comm mpi_comm_masters;
232 /* these buffers are used as destination buffers if MPI_IN_PLACE isn't
234 mpi_in_place_buf_t *mpb;
237 #define DUTY_PP (1<<0)
238 #define DUTY_PME (1<<1)
249 /* The nodeids in one sim are numbered sequentially from 0.
250 * All communication within some simulation should happen
251 * in mpi_comm_mysim, or its subset mpi_comm_mygroup.
253 int sim_nodeid, nnodes, npmenodes;
255 /* thread numbers: */
256 /* Not used yet: int threadid, nthreads; */
257 /* The nodeid in the PP/PME, PP or PME group */
259 MPI_Comm mpi_comm_mysim;
260 MPI_Comm mpi_comm_mygroup;
262 /* MPI ranks within a physical node for hardware access */
263 int nrank_intranode; /* nr of ranks on this physical node */
264 int rank_intranode; /* our rank on this physical node */
265 int nrank_pp_intranode; /* as nrank_intranode, for particle-particle only */
266 int rank_pp_intranode; /* as rank_intranode, for particle-particle only */
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) || !PAR(cr))
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)) || !PAR(cr))
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) && PAR(cr))
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)))