src/gromacs/legacyheaders/types/commrec.h

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  37 #ifndef _commrec_h
  38 #define _commrec_h
  39
  40 #include <stddef.h>
  41
  42 #include "gromacs/legacyheaders/types/commrec_fwd.h" // IWYU pragma: export
  43 #include "gromacs/math/vectypes.h"
  44 #include "gromacs/utility/basedefinitions.h"
  45 #include "gromacs/utility/gmxmpi.h"
  46 #include "gromacs/utility/real.h"
  47
  48 #ifdef __cplusplus
  49 extern "C" {
  50 #endif
  51
  52
  53 #define DD_MAXZONE  8
  54 #define DD_MAXIZONE 4
  55
  56 typedef struct gmx_domdec_master *gmx_domdec_master_p_t;
  57
  58 typedef struct {
  59     int  j0;     /* j-zone start               */
  60     int  j1;     /* j-zone end                 */
  61     int  cg1;    /* i-charge-group end         */
  62     int  jcg0;   /* j-charge-group start       */
  63     int  jcg1;   /* j-charge-group end         */
  64     ivec shift0; /* Minimum shifts to consider */
  65     ivec shift1; /* Maximum shifts to consider */
  66 } gmx_domdec_ns_ranges_t;
  67
  68 typedef struct {
  69     rvec x0;     /* Zone lower corner in triclinic coordinates         */
  70     rvec x1;     /* Zone upper corner in triclinic coordinates         */
  71     rvec bb_x0;  /* Zone bounding box lower corner in Cartesian coords */
  72     rvec bb_x1;  /* Zone bounding box upper corner in Cartesian coords */
  73 } gmx_domdec_zone_size_t;
  74
  75 struct gmx_domdec_zones_t {
  76     /* The number of zones including the home zone */
  77     int                    n;
  78     /* The shift of the zones with respect to the home zone */
  79     ivec                   shift[DD_MAXZONE];
  80     /* The charge group boundaries for the zones */
  81     int                    cg_range[DD_MAXZONE+1];
  82     /* The number of neighbor search zones with i-particles */
  83     int                    nizone;
  84     /* The neighbor search charge group ranges for each i-zone */
  85     gmx_domdec_ns_ranges_t izone[DD_MAXIZONE];
  86     /* Boundaries of the zones */
  87     gmx_domdec_zone_size_t size[DD_MAXZONE];
  88     /* The cg density of the home zone */
  89     real                   dens_zone0;
  90 };
  91
  92 typedef struct gmx_ga2la *gmx_ga2la_t;
  93
  94 typedef struct gmx_hash *gmx_hash_t;
  95
  96 typedef struct gmx_reverse_top *gmx_reverse_top_p_t;
  97
  98 typedef struct gmx_domdec_constraints *gmx_domdec_constraints_p_t;
  99
 100 typedef struct gmx_domdec_specat_comm *gmx_domdec_specat_comm_p_t;
 101
 102 typedef struct gmx_domdec_comm *gmx_domdec_comm_p_t;
 103
 104 typedef struct gmx_pme_comm_n_box *gmx_pme_comm_n_box_p_t;
 105
 106 struct gmx_ddbox_t {
 107     int  npbcdim;
 108     int  nboundeddim;
 109     rvec box0;
 110     rvec box_size;
 111     /* Tells if the box is skewed for each of the three cartesian directions */
 112     ivec tric_dir;
 113     rvec skew_fac;
 114     /* Orthogonal vectors for triclinic cells, Cartesian index */
 115     rvec v[DIM][DIM];
 116     /* Normal vectors for the cells walls */
 117     rvec normal[DIM];
 118 };
 119
 120
 121 typedef struct {
 122     /* these buffers are used as destination buffers if MPI_IN_PLACE isn't
 123        supported.*/
 124     int             *ibuf; /* for ints */
 125     int              ibuf_alloc;
 126
 127     gmx_int64_t     *libuf;
 128     int              libuf_alloc;
 129
 130     float           *fbuf; /* for floats */
 131     int              fbuf_alloc;
 132
 133     double          *dbuf; /* for doubles */
 134     int              dbuf_alloc;
 135 } mpi_in_place_buf_t;
 136
 137
 138 struct gmx_domdec_t {
 139     /* The DD particle-particle nodes only */
 140     /* The communication setup within the communicator all
 141      * defined in dd->comm in domdec.c
 142      */
 143     int                    nnodes;
 144     MPI_Comm               mpi_comm_all;
 145     /* Use MPI_Sendrecv communication instead of non-blocking calls */
 146     gmx_bool               bSendRecv2;
 147     /* The local DD cell index and rank */
 148     ivec                   ci;
 149     int                    rank;
 150     ivec                   master_ci;
 151     int                    masterrank;
 152     /* Communication with the PME only nodes */
 153     int                    pme_nodeid;
 154     gmx_bool               pme_receive_vir_ener;
 155     gmx_pme_comm_n_box_p_t cnb;
 156     int                    nreq_pme;
 157     MPI_Request            req_pme[8];
 158
 159
 160     /* The communication setup, identical for each cell, cartesian index */
 161     ivec     nc;
 162     int      ndim;
 163     ivec     dim; /* indexed by 0 to ndim */
 164
 165     /* PBC from dim 0 to npbcdim */
 166     int npbcdim;
 167
 168     /* Screw PBC? */
 169     gmx_bool bScrewPBC;
 170
 171     /* Forward and backward neighboring cells, indexed by 0 to ndim */
 172     int  neighbor[DIM][2];
 173
 174     /* Only available on the master node */
 175     gmx_domdec_master_p_t ma;
 176
 177     /* Are there inter charge group constraints */
 178     gmx_bool bInterCGcons;
 179     gmx_bool bInterCGsettles;
 180
 181     /* Global atom number to interaction list */
 182     gmx_reverse_top_p_t reverse_top;
 183     int                 nbonded_global;
 184     int                 nbonded_local;
 185
 186     /* The number of inter charge-group exclusions */
 187     int  n_intercg_excl;
 188
 189     /* Vsite stuff */
 190     gmx_hash_t                 ga2la_vsite;
 191     gmx_domdec_specat_comm_p_t vsite_comm;
 192
 193     /* Constraint stuff */
 194     gmx_domdec_constraints_p_t constraints;
 195     gmx_domdec_specat_comm_p_t constraint_comm;
 196
 197     /* The local to gobal charge group index and local cg to local atom index */
 198     int   ncg_home;
 199     int   ncg_tot;
 200     int  *index_gl;
 201     int  *cgindex;
 202     int   cg_nalloc;
 203     /* Local atom to local cg index, only for special cases */
 204     int  *la2lc;
 205     int   la2lc_nalloc;
 206
 207     /* The number of home atoms */
 208     int   nat_home;
 209     /* The total number of atoms: home and received zones */
 210     int   nat_tot;
 211     /* Index from the local atoms to the global atoms */
 212     int  *gatindex;
 213     int   gatindex_nalloc;
 214
 215     /* Global atom number to local atom number list */
 216     gmx_ga2la_t ga2la;
 217
 218     /* Communication stuff */
 219     gmx_domdec_comm_p_t comm;
 220
 221     /* The partioning count, to keep track of the state */
 222     gmx_int64_t ddp_count;
 223
 224
 225     /* gmx_pme_recv_f buffer */
 226     int   pme_recv_f_alloc;
 227     rvec *pme_recv_f_buf;
 228
 229 };
 230
 231 struct gmx_multisim_t {
 232     int       nsim;
 233     int       sim;
 234     MPI_Group mpi_group_masters;
 235     MPI_Comm  mpi_comm_masters;
 236     /* these buffers are used as destination buffers if MPI_IN_PLACE isn't
 237        supported.*/
 238     mpi_in_place_buf_t *mpb;
 239 };
 240
 241 #define DUTY_PP  (1<<0)
 242 #define DUTY_PME (1<<1)
 243
 244 typedef struct {
 245     int      bUse;
 246     MPI_Comm comm_intra;
 247     int      rank_intra;
 248     MPI_Comm comm_inter;
 249
 250 } gmx_nodecomm_t;
 251
 252 struct t_commrec {
 253     /* The nodeids in one sim are numbered sequentially from 0.
 254      * All communication within some simulation should happen
 255      * in mpi_comm_mysim, or its subset mpi_comm_mygroup.
 256      */
 257     int sim_nodeid, nnodes, npmenodes;
 258
 259     /* thread numbers: */
 260     /* Not used yet: int threadid, nthreads; */
 261     /* The nodeid in the PP/PME, PP or PME group */
 262     int      nodeid;
 263     MPI_Comm mpi_comm_mysim;
 264     MPI_Comm mpi_comm_mygroup;
 265
 266     /* MPI ranks within a physical node for hardware access */
 267     int            nrank_intranode;    /* nr of ranks on this physical node */
 268     int            rank_intranode;     /* our rank on this physical node */
 269     int            nrank_pp_intranode; /* as nrank_intranode, for particle-particle only */
 270     int            rank_pp_intranode;  /* as rank_intranode, for particle-particle only */
 271
 272     gmx_nodecomm_t nc;
 273
 274     /* For domain decomposition */
 275     struct gmx_domdec_t *dd;
 276
 277     /* The duties of this node, see the defines above */
 278     int                    duty;
 279
 280     struct gmx_multisim_t *ms;
 281
 282     /* these buffers are used as destination buffers if MPI_IN_PLACE isn't
 283        supported.*/
 284     mpi_in_place_buf_t *mpb;
 285 };
 286
 287 #define MASTERNODE(cr)     (((cr)->nodeid == 0) || !PAR(cr))
 288 /* #define MASTERTHREAD(cr)   ((cr)->threadid == 0) */
 289 /* #define MASTER(cr)         (MASTERNODE(cr) && MASTERTHREAD(cr)) */
 290 #define MASTER(cr)         MASTERNODE(cr)
 291 #define SIMMASTER(cr)      ((MASTER(cr) && ((cr)->duty & DUTY_PP)) || !PAR(cr))
 292 #define NODEPAR(cr)        ((cr)->nnodes > 1)
 293 /* #define THREADPAR(cr)      ((cr)->nthreads > 1) */
 294 /* #define PAR(cr)            (NODEPAR(cr) || THREADPAR(cr)) */
 295 #define PAR(cr)            NODEPAR(cr)
 296 #define RANK(cr, nodeid)    (nodeid)
 297 #define MASTERRANK(cr)     (0)
 298
 299 /* Note that even with particle decomposition removed, the use of
 300  * non-DD parallelization in TPI, NM and multi-simulations means that
 301  * PAR(cr) and DOMAINDECOMP(cr) are not universally synonymous. In
 302  * particular, DOMAINDECOMP(cr) == true indicates that there is more
 303  * than one domain, not just that the dd algorithm is active. */
 304 #define DOMAINDECOMP(cr)   (((cr)->dd != NULL) && PAR(cr))
 305 #define DDMASTER(dd)       ((dd)->rank == (dd)->masterrank)
 306
 307 #define MULTISIM(cr)       ((cr)->ms)
 308 #define MSRANK(ms, nodeid)  (nodeid)
 309 #define MASTERSIM(ms)      ((ms)->sim == 0)
 310
 311 /* The master of all (the node that prints the remaining run time etc.) */
 312 #define MULTIMASTER(cr)    (SIMMASTER(cr) && (!MULTISIM(cr) || MASTERSIM((cr)->ms)))
 313
 314 #ifdef __cplusplus
 315 }
 316 #endif
 317 #endif