include/types/commrec.h

   1 /*
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   9  *                        VERSION 3.2.0
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  12  * Copyright (c) 2001-2004, The GROMACS development team,
  13  * check out http://www.gromacs.org for more information.
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  15  * This program is free software; you can redistribute it and/or
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  35 #ifndef _commrec_h
  36 #define _commrec_h
  37
  38 #ifdef GMX_LIB_MPI
  39 #include <mpi.h>
  40 #else
  41 #ifdef GMX_THREADS
  42 #include "../tmpi.h"
  43 #else
  44 typedef void* MPI_Comm;
  45 typedef void* MPI_Request;
  46 typedef void* MPI_Group;
  47 #endif
  48 #endif
  49
  50 #include "idef.h"
  51
  52 #ifdef __cplusplus
  53 extern "C" {
  54 #endif
  55
  56
  57 #define DD_MAXZONE  8
  58 #define DD_MAXIZONE 4
  59
  60 typedef struct gmx_domdec_master *gmx_domdec_master_p_t;
  61
  62 typedef struct {
  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;
  71
  72 typedef struct {
  73   /* The number of zones including the home zone */
  74   int  n;
  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 */
  80   int  nizone;
  81   /* The neighbor search charge group ranges for each i-zone */
  82   gmx_domdec_ns_ranges_t izone[DD_MAXIZONE];
  83 } gmx_domdec_zones_t;
  84
  85 typedef struct gmx_ga2la *gmx_ga2la_t;
  86
  87 typedef struct gmx_reverse_top *gmx_reverse_top_p_t;
  88
  89 typedef struct gmx_domdec_constraints *gmx_domdec_constraints_p_t;
  90
  91 typedef struct gmx_domdec_specat_comm *gmx_domdec_specat_comm_p_t;
  92
  93 typedef struct gmx_domdec_comm *gmx_domdec_comm_p_t;
  94
  95 typedef struct gmx_pme_comm_n_box *gmx_pme_comm_n_box_p_t;
  96
  97 typedef struct {
  98   int  npbcdim;
  99   int  nboundeddim;
 100   rvec box0;
 101   rvec box_size;
 102   /* Tells if the box is skewed for each of the three cartesian directions */
 103   ivec tric_dir;
 104   rvec skew_fac;
 105   /* Orthogonal vectors for triclinic cells, Cartesian index */
 106   rvec v[DIM][DIM];
 107   /* Normal vectors for the cells walls */
 108   rvec normal[DIM];
 109 } gmx_ddbox_t;
 110
 111
 112 typedef struct {
 113   /* these buffers are used as destination buffers if MPI_IN_PLACE isn't
 114      supported.*/
 115   int *ibuf; /* for ints */
 116   int ibuf_alloc;
 117
 118   float *fbuf; /* for floats */
 119   int fbuf_alloc;
 120
 121   double *dbuf; /* for doubles */
 122   int dbuf_alloc;
 123 } mpi_in_place_buf_t;
 124
 125
 126 typedef struct {
 127   /* The DD particle-particle nodes only */
 128   /* The communication setup within the communicator all
 129    * defined in dd->comm in domdec.c
 130    */
 131   int  nnodes;
 132   MPI_Comm mpi_comm_all;
 133   /* Use MPI_Sendrecv communication instead of non-blocking calls */
 134   gmx_bool bSendRecv2;
 135   /* The local DD cell index and rank */
 136   ivec ci;
 137   int  rank;
 138   ivec master_ci;
 139   int  masterrank;
 140   /* Communication with the PME only nodes */
 141   int  pme_nodeid;
 142   gmx_bool pme_receive_vir_ener;
 143   gmx_pme_comm_n_box_p_t cnb;
 144   int  nreq_pme;
 145   MPI_Request req_pme[4];
 146
 147
 148   /* The communication setup, identical for each cell, cartesian index */
 149   ivec nc;
 150   int  ndim;
 151   ivec dim;  /* indexed by 0 to ndim */
 152   gmx_bool bGridJump;
 153
 154   /* PBC from dim 0 to npbcdim */
 155   int npbcdim;
 156
 157   /* Screw PBC? */
 158   gmx_bool bScrewPBC;
 159
 160   /* Forward and backward neighboring cells, indexed by 0 to ndim */
 161   int  neighbor[DIM][2];
 162
 163   /* Only available on the master node */
 164   gmx_domdec_master_p_t ma;
 165
 166   /* Are there inter charge group constraints */
 167   gmx_bool bInterCGcons;
 168
 169   /* Global atom number to interaction list */
 170   gmx_reverse_top_p_t reverse_top;
 171   int  nbonded_global;
 172   int  nbonded_local;
 173
 174   /* The number of inter charge-group exclusions */
 175   int  n_intercg_excl;
 176
 177   /* Vsite stuff */
 178   int  *ga2la_vsite;
 179   gmx_domdec_specat_comm_p_t vsite_comm;
 180
 181   /* Constraint stuff */
 182   gmx_domdec_constraints_p_t constraints;
 183   gmx_domdec_specat_comm_p_t constraint_comm;
 184
 185   /* The local to gobal charge group index and local cg to local atom index */
 186   int  ncg_home;
 187   int  ncg_tot;
 188   int  *index_gl;
 189   int  *cgindex;
 190   int  cg_nalloc;
 191   /* Local atom to local cg index, only for special cases */
 192   int  *la2lc;
 193   int  la2lc_nalloc;
 194
 195   /* The number of home atoms */
 196   int  nat_home;
 197   /* The total number of atoms: home and received zones */
 198   int  nat_tot;
 199   /* Index from the local atoms to the global atoms */
 200   int  *gatindex;
 201   int  gatindex_nalloc;
 202
 203   /* Global atom number to local atom number list */
 204   gmx_ga2la_t ga2la;
 205
 206   /* Communication stuff */
 207   gmx_domdec_comm_p_t comm;
 208
 209   /* The partioning count, to keep track of the state */
 210   gmx_large_int_t ddp_count;
 211
 212
 213   /* gmx_pme_recv_f buffer */
 214   int pme_recv_f_alloc;
 215   rvec *pme_recv_f_buf;
 216
 217 } gmx_domdec_t;
 218
 219 typedef struct gmx_partdec *gmx_partdec_p_t;
 220
 221 typedef struct {
 222   int nsim;
 223   int sim;
 224   MPI_Group mpi_group_masters;
 225   MPI_Comm mpi_comm_masters;
 226   /* these buffers are used as destination buffers if MPI_IN_PLACE isn't
 227      supported.*/
 228   mpi_in_place_buf_t *mpb;
 229 } gmx_multisim_t;
 230
 231 #define DUTY_PP  (1<<0)
 232 #define DUTY_PME (1<<1)
 233
 234 typedef struct {
 235   int      bUse;
 236   MPI_Comm comm_intra;
 237   int      rank_intra;
 238   MPI_Comm comm_inter;
 239
 240 } gmx_nodecomm_t;
 241
 242 typedef struct {
 243         int dummy;
 244 } gmx_commrec_thread_t;
 245
 246 typedef struct {
 247   /* The nodeids in one sim are numbered sequentially from 0.
 248    * All communication within some simulation should happen
 249    * in mpi_comm_mysim, or its subset mpi_comm_mygroup.
 250    */
 251   int sim_nodeid,nnodes,npmenodes;
 252
 253   /* thread numbers: */
 254   /* Not used yet: int threadid, nthreads; */
 255   /* The nodeid in the PP/PME, PP or PME group */
 256   int nodeid;
 257   MPI_Comm mpi_comm_mysim;
 258   MPI_Comm mpi_comm_mygroup;
 259
 260 #ifdef GMX_THREAD_SHM_FDECOMP
 261   gmx_commrec_thread_t thread;
 262 #endif
 263
 264   gmx_nodecomm_t nc;
 265
 266   /* For domain decomposition */
 267   gmx_domdec_t *dd;
 268
 269   /* For particle decomposition */
 270   gmx_partdec_p_t pd;
 271
 272   /* The duties of this node, see the defines above */
 273   int duty;
 274
 275   gmx_multisim_t *ms;
 276
 277   /* these buffers are used as destination buffers if MPI_IN_PLACE isn't
 278      supported.*/
 279   mpi_in_place_buf_t *mpb;
 280 } t_commrec;
 281
 282 #define MASTERNODE(cr)     ((cr)->nodeid == 0)
 283   /* #define MASTERTHREAD(cr)   ((cr)->threadid == 0) */
 284   /* #define MASTER(cr)         (MASTERNODE(cr) && MASTERTHREAD(cr)) */
 285 #define MASTER(cr)         MASTERNODE(cr)
 286 #define SIMMASTER(cr)      (MASTER(cr) && ((cr)->duty & DUTY_PP))
 287 #define NODEPAR(cr)        ((cr)->nnodes > 1)
 288   /* #define THREADPAR(cr)      ((cr)->nthreads > 1) */
 289   /* #define PAR(cr)            (NODEPAR(cr) || THREADPAR(cr)) */
 290 #define PAR(cr)            NODEPAR(cr)
 291 #define RANK(cr,nodeid)    (nodeid)
 292 #define MASTERRANK(cr)     (0)
 293
 294 #define DOMAINDECOMP(cr)   ((cr)->dd != NULL)
 295 #define DDMASTER(dd)       ((dd)->rank == (dd)->masterrank)
 296
 297 #define PARTDECOMP(cr)     ((cr)->pd != NULL)
 298
 299 #define MULTISIM(cr)       ((cr)->ms)
 300 #define MSRANK(ms,nodeid)  (nodeid)
 301 #define MASTERSIM(ms)      ((ms)->sim == 0)
 302
 303 /* The master of all (the node that prints the remaining run time etc.) */
 304 #define MULTIMASTER(cr)    (SIMMASTER(cr) && (!MULTISIM(cr) || MASTERSIM((cr)->ms)))
 305
 306 #ifdef __cplusplus
 307 }
 308 #endif
 309 #endif