src/gromacs/mdlib/pme_pp.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
   5  * Copyright (c) 2001-2004, The GROMACS development team.
   6  * Copyright (c) 2013,2014, by the GROMACS development team, led by
   7  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   8  * and including many others, as listed in the AUTHORS file in the
   9  * top-level source directory and at http://www.gromacs.org.
  10  *
  11  * GROMACS is free software; you can redistribute it and/or
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  13  * as published by the Free Software Foundation; either version 2.1
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  37
  38 #ifdef HAVE_CONFIG_H
  39 #include <config.h>
  40 #endif
  41
  42
  43 #include <stdio.h>
  44 #include <string.h>
  45 #include <math.h>
  46 #include "typedefs.h"
  47 #include "smalloc.h"
  48 #include "gmx_fatal.h"
  49 #include "vec.h"
  50 #include "pme.h"
  51 #include "network.h"
  52 #include "domdec.h"
  53 #include "sighandler.h"
  54
  55 #include "gromacs/utility/gmxmpi.h"
  56
  57 enum {
  58     eCommType_ChargeA, eCommType_ChargeB, eCommType_SQRTC6A, eCommType_SQRTC6B,
  59     eCommType_SigmaA, eCommType_SigmaB, eCommType_NR, eCommType_COORD,
  60     eCommType_CNB
  61 };
  62
  63 /* Some parts of the code(gmx_pme_send_q, gmx_pme_recv_q_x) assume
  64  * that the six first flags are exactly in this order.
  65  * If more PP_PME_...-flags are to be introduced be aware of some of
  66  * the PME-specific flags in pme.h. Currently, they are also passed
  67  * through here.
  68  */
  69
  70 #define PP_PME_CHARGE         (1<<0)
  71 #define PP_PME_CHARGEB        (1<<1)
  72 #define PP_PME_SQRTC6         (1<<2)
  73 #define PP_PME_SQRTC6B        (1<<3)
  74 #define PP_PME_SIGMA          (1<<4)
  75 #define PP_PME_SIGMAB         (1<<5)
  76 #define PP_PME_COORD          (1<<6)
  77 #define PP_PME_FEP_Q          (1<<7)
  78 #define PP_PME_FEP_LJ         (1<<8)
  79 #define PP_PME_ENER_VIR       (1<<9)
  80 #define PP_PME_FINISH         (1<<10)
  81 #define PP_PME_SWITCHGRID     (1<<11)
  82 #define PP_PME_RESETCOUNTERS  (1<<12)
  83
  84 #define PME_PP_SIGSTOP        (1<<0)
  85 #define PME_PP_SIGSTOPNSS     (1<<1)
  86
  87 typedef struct gmx_pme_pp {
  88 #ifdef GMX_MPI
  89     MPI_Comm     mpi_comm_mysim;
  90 #endif
  91     int          nnode;        /* The number of PP node to communicate with  */
  92     int         *node;         /* The PP node ranks                          */
  93     int          node_peer;    /* The peer PP node rank                      */
  94     int         *nat;          /* The number of atom for each PP node        */
  95     int          flags_charge; /* The flags sent along with the last charges */
  96     real        *chargeA;
  97     real        *chargeB;
  98     real        *sqrt_c6A;
  99     real        *sqrt_c6B;
 100     real        *sigmaA;
 101     real        *sigmaB;
 102     rvec        *x;
 103     rvec        *f;
 104     int          nalloc;
 105 #ifdef GMX_MPI
 106     MPI_Request *req;
 107     MPI_Status  *stat;
 108 #endif
 109 } t_gmx_pme_pp;
 110
 111 typedef struct gmx_pme_comm_n_box {
 112     int             natoms;
 113     matrix          box;
 114     int             maxshift_x;
 115     int             maxshift_y;
 116     real            lambda_q;
 117     real            lambda_lj;
 118     int             flags;
 119     gmx_int64_t     step;
 120     ivec            grid_size;    /* For PME grid tuning */
 121     real            ewaldcoeff_q; /* For PME grid tuning */
 122     real            ewaldcoeff_lj;
 123 } gmx_pme_comm_n_box_t;
 124
 125 typedef struct {
 126     matrix          vir_q;
 127     matrix          vir_lj;
 128     real            energy_q;
 129     real            energy_lj;
 130     real            dvdlambda_q;
 131     real            dvdlambda_lj;
 132     float           cycles;
 133     gmx_stop_cond_t stop_cond;
 134 } gmx_pme_comm_vir_ene_t;
 135
 136
 137
 138
 139 gmx_pme_pp_t gmx_pme_pp_init(t_commrec gmx_unused *cr)
 140 {
 141     struct gmx_pme_pp *pme_pp;
 142     int                rank;
 143
 144     snew(pme_pp, 1);
 145
 146 #ifdef GMX_MPI
 147     pme_pp->mpi_comm_mysim = cr->mpi_comm_mysim;
 148     MPI_Comm_rank(cr->mpi_comm_mygroup, &rank);
 149     get_pme_ddnodes(cr, rank, &pme_pp->nnode, &pme_pp->node, &pme_pp->node_peer);
 150     snew(pme_pp->nat, pme_pp->nnode);
 151     snew(pme_pp->req, eCommType_NR*pme_pp->nnode);
 152     snew(pme_pp->stat, eCommType_NR*pme_pp->nnode);
 153     pme_pp->nalloc       = 0;
 154     pme_pp->flags_charge = 0;
 155 #endif
 156
 157     return pme_pp;
 158 }
 159
 160 /* This should be faster with a real non-blocking MPI implementation */
 161 /* #define GMX_PME_DELAYED_WAIT */
 162
 163 static void gmx_pme_send_params_coords_wait(gmx_domdec_t gmx_unused *dd)
 164 {
 165 #ifdef GMX_MPI
 166     if (dd->nreq_pme)
 167     {
 168         MPI_Waitall(dd->nreq_pme, dd->req_pme, MPI_STATUSES_IGNORE);
 169         dd->nreq_pme = 0;
 170     }
 171 #endif
 172 }
 173
 174 static void gmx_pme_send_params_coords(t_commrec *cr, int flags,
 175                                        real gmx_unused *chargeA, real gmx_unused *chargeB,
 176                                        real gmx_unused *c6A, real gmx_unused *c6B,
 177                                        real gmx_unused *sigmaA, real gmx_unused *sigmaB,
 178                                        matrix box, rvec gmx_unused *x,
 179                                        real lambda_q, real lambda_lj,
 180                                        int maxshift_x, int maxshift_y,
 181                                        gmx_int64_t step)
 182 {
 183     gmx_domdec_t         *dd;
 184     gmx_pme_comm_n_box_t *cnb;
 185     int                   n;
 186
 187     dd = cr->dd;
 188     n  = dd->nat_home;
 189
 190     if (debug)
 191     {
 192         fprintf(debug, "PP node %d sending to PME node %d: %d%s%s\n",
 193                 cr->sim_nodeid, dd->pme_nodeid, n,
 194                 flags & PP_PME_CHARGE ? " charges" : "",
 195                 flags & PP_PME_COORD  ? " coordinates" : "");
 196     }
 197
 198 #ifdef GMX_PME_DELAYED_WAIT
 199     /* When can not use cnb until pending communication has finished */
 200     gmx_pme_send_params_coords_wait(dd);
 201 #endif
 202
 203     if (dd->pme_receive_vir_ener)
 204     {
 205         /* Peer PP node: communicate all data */
 206         if (dd->cnb == NULL)
 207         {
 208             snew(dd->cnb, 1);
 209         }
 210         cnb = dd->cnb;
 211
 212         cnb->flags      = flags;
 213         cnb->natoms     = n;
 214         cnb->maxshift_x = maxshift_x;
 215         cnb->maxshift_y = maxshift_y;
 216         cnb->lambda_q   = lambda_q;
 217         cnb->lambda_lj  = lambda_lj;
 218         cnb->step       = step;
 219         if (flags & PP_PME_COORD)
 220         {
 221             copy_mat(box, cnb->box);
 222         }
 223 #ifdef GMX_MPI
 224         MPI_Isend(cnb, sizeof(*cnb), MPI_BYTE,
 225                   dd->pme_nodeid, eCommType_CNB, cr->mpi_comm_mysim,
 226                   &dd->req_pme[dd->nreq_pme++]);
 227 #endif
 228     }
 229     else if (flags & (PP_PME_CHARGE | PP_PME_SQRTC6 | PP_PME_SIGMA))
 230     {
 231 #ifdef GMX_MPI
 232         /* Communicate only the number of atoms */
 233         MPI_Isend(&n, sizeof(n), MPI_BYTE,
 234                   dd->pme_nodeid, eCommType_CNB, cr->mpi_comm_mysim,
 235                   &dd->req_pme[dd->nreq_pme++]);
 236 #endif
 237     }
 238
 239 #ifdef GMX_MPI
 240     if (n > 0)
 241     {
 242         if (flags & PP_PME_CHARGE)
 243         {
 244             MPI_Isend(chargeA, n*sizeof(real), MPI_BYTE,
 245                       dd->pme_nodeid, eCommType_ChargeA, cr->mpi_comm_mysim,
 246                       &dd->req_pme[dd->nreq_pme++]);
 247         }
 248         if (flags & PP_PME_CHARGEB)
 249         {
 250             MPI_Isend(chargeB, n*sizeof(real), MPI_BYTE,
 251                       dd->pme_nodeid, eCommType_ChargeB, cr->mpi_comm_mysim,
 252                       &dd->req_pme[dd->nreq_pme++]);
 253         }
 254         if (flags & PP_PME_SQRTC6)
 255         {
 256             MPI_Isend(c6A, n*sizeof(real), MPI_BYTE,
 257                       dd->pme_nodeid, eCommType_SQRTC6A, cr->mpi_comm_mysim,
 258                       &dd->req_pme[dd->nreq_pme++]);
 259         }
 260         if (flags & PP_PME_SQRTC6B)
 261         {
 262             MPI_Isend(c6B, n*sizeof(real), MPI_BYTE,
 263                       dd->pme_nodeid, eCommType_SQRTC6B, cr->mpi_comm_mysim,
 264                       &dd->req_pme[dd->nreq_pme++]);
 265         }
 266         if (flags & PP_PME_SIGMA)
 267         {
 268             MPI_Isend(sigmaA, n*sizeof(real), MPI_BYTE,
 269                       dd->pme_nodeid, eCommType_SigmaA, cr->mpi_comm_mysim,
 270                       &dd->req_pme[dd->nreq_pme++]);
 271         }
 272         if (flags & PP_PME_SIGMAB)
 273         {
 274             MPI_Isend(sigmaB, n*sizeof(real), MPI_BYTE,
 275                       dd->pme_nodeid, eCommType_SigmaB, cr->mpi_comm_mysim,
 276                       &dd->req_pme[dd->nreq_pme++]);
 277         }
 278         if (flags & PP_PME_COORD)
 279         {
 280             MPI_Isend(x[0], n*sizeof(rvec), MPI_BYTE,
 281                       dd->pme_nodeid, eCommType_COORD, cr->mpi_comm_mysim,
 282                       &dd->req_pme[dd->nreq_pme++]);
 283         }
 284     }
 285
 286 #ifndef GMX_PME_DELAYED_WAIT
 287     /* Wait for the data to arrive */
 288     /* We can skip this wait as we are sure x and q will not be modified
 289      * before the next call to gmx_pme_send_x_q or gmx_pme_receive_f.
 290      */
 291     gmx_pme_send_params_coords_wait(dd);
 292 #endif
 293 #endif
 294 }
 295
 296 void gmx_pme_send_parameters(t_commrec *cr,
 297                              gmx_bool bFreeEnergy_q, gmx_bool bFreeEnergy_lj,
 298                              real *chargeA, real *chargeB,
 299                              real *sqrt_c6A, real *sqrt_c6B,
 300                              real *sigmaA, real *sigmaB,
 301                              int maxshift_x, int maxshift_y)
 302 {
 303     int flags;
 304
 305     /* We always send the charges, even with only LJ- and no Coulomb-PME */
 306     flags = PP_PME_CHARGE;
 307     if (sqrt_c6A != NULL)
 308     {
 309         flags |= PP_PME_SQRTC6;
 310     }
 311     if (sigmaA != NULL)
 312     {
 313         flags |= PP_PME_SIGMA;
 314     }
 315     if (bFreeEnergy_q || bFreeEnergy_lj)
 316     {
 317         /* Assumes that the B state flags are in the bits just above
 318          * the ones for the A state. */
 319         flags |= (flags << 1);
 320     }
 321
 322     gmx_pme_send_params_coords(cr, flags,
 323                                chargeA, chargeB,
 324                                sqrt_c6A, sqrt_c6B, sigmaA, sigmaB,
 325                                NULL, NULL, 0, 0, maxshift_x, maxshift_y, -1);
 326 }
 327
 328 void gmx_pme_send_coordinates(t_commrec *cr, matrix box, rvec *x,
 329                               gmx_bool bFreeEnergy_q, gmx_bool bFreeEnergy_lj,
 330                               real lambda_q, real lambda_lj,
 331                               gmx_bool bEnerVir, int pme_flags,
 332                               gmx_int64_t step)
 333 {
 334     int flags;
 335
 336     flags = pme_flags | PP_PME_COORD;
 337     if (bFreeEnergy_q)
 338     {
 339         flags |= PP_PME_FEP_Q;
 340     }
 341     if (bFreeEnergy_lj)
 342     {
 343         flags |= PP_PME_FEP_LJ;
 344     }
 345     if (bEnerVir)
 346     {
 347         flags |= PP_PME_ENER_VIR;
 348     }
 349     gmx_pme_send_params_coords(cr, flags, NULL, NULL, NULL, NULL, NULL, NULL,
 350                                box, x, lambda_q, lambda_lj, 0, 0, step);
 351 }
 352
 353 void gmx_pme_send_finish(t_commrec *cr)
 354 {
 355     int flags;
 356
 357     flags = PP_PME_FINISH;
 358
 359     gmx_pme_send_params_coords(cr, flags, NULL, NULL, NULL, NULL, NULL, NULL, NULL, NULL, 0, 0, 0, 0, -1);
 360 }
 361
 362 void gmx_pme_send_switchgrid(t_commrec gmx_unused *cr,
 363                              ivec gmx_unused       grid_size,
 364                              real gmx_unused       ewaldcoeff_q,
 365                              real gmx_unused       ewaldcoeff_lj)
 366 {
 367 #ifdef GMX_MPI
 368     gmx_pme_comm_n_box_t cnb;
 369
 370     /* Only let one PP node signal each PME node */
 371     if (cr->dd->pme_receive_vir_ener)
 372     {
 373         cnb.flags = PP_PME_SWITCHGRID;
 374         copy_ivec(grid_size, cnb.grid_size);
 375         cnb.ewaldcoeff_q  = ewaldcoeff_q;
 376         cnb.ewaldcoeff_lj = ewaldcoeff_lj;
 377
 378         /* We send this, uncommon, message blocking to simplify the code */
 379         MPI_Send(&cnb, sizeof(cnb), MPI_BYTE,
 380                  cr->dd->pme_nodeid, eCommType_CNB, cr->mpi_comm_mysim);
 381     }
 382 #endif
 383 }
 384
 385 void gmx_pme_send_resetcounters(t_commrec gmx_unused *cr, gmx_int64_t gmx_unused step)
 386 {
 387 #ifdef GMX_MPI
 388     gmx_pme_comm_n_box_t cnb;
 389
 390     /* Only let one PP node signal each PME node */
 391     if (cr->dd->pme_receive_vir_ener)
 392     {
 393         cnb.flags = PP_PME_RESETCOUNTERS;
 394         cnb.step  = step;
 395
 396         /* We send this, uncommon, message blocking to simplify the code */
 397         MPI_Send(&cnb, sizeof(cnb), MPI_BYTE,
 398                  cr->dd->pme_nodeid, eCommType_CNB, cr->mpi_comm_mysim);
 399     }
 400 #endif
 401 }
 402
 403 int gmx_pme_recv_params_coords(struct gmx_pme_pp          *pme_pp,
 404                                int                        *natoms,
 405                                real                      **chargeA,
 406                                real                      **chargeB,
 407                                real                      **sqrt_c6A,
 408                                real                      **sqrt_c6B,
 409                                real                      **sigmaA,
 410                                real                      **sigmaB,
 411                                matrix gmx_unused           box,
 412                                rvec                      **x,
 413                                rvec                      **f,
 414                                int gmx_unused             *maxshift_x,
 415                                int gmx_unused             *maxshift_y,
 416                                gmx_bool gmx_unused        *bFreeEnergy_q,
 417                                gmx_bool gmx_unused        *bFreeEnergy_lj,
 418                                real gmx_unused            *lambda_q,
 419                                real gmx_unused            *lambda_lj,
 420                                gmx_bool gmx_unused        *bEnerVir,
 421                                int                        *pme_flags,
 422                                gmx_int64_t gmx_unused     *step,
 423                                ivec gmx_unused             grid_size,
 424                                real gmx_unused            *ewaldcoeff_q,
 425                                real gmx_unused            *ewaldcoeff_lj)
 426 {
 427     gmx_pme_comm_n_box_t cnb;
 428     int                  nat = 0, q, messages, sender;
 429     real                *charge_pp;
 430
 431     messages = 0;
 432
 433     /* avoid compiler warning about unused variable without MPI support */
 434     cnb.flags  = 0;
 435     *pme_flags = 0;
 436 #ifdef GMX_MPI
 437     do
 438     {
 439         /* Receive the send count, box and time step from the peer PP node */
 440         MPI_Recv(&cnb, sizeof(cnb), MPI_BYTE,
 441                  pme_pp->node_peer, eCommType_CNB,
 442                  pme_pp->mpi_comm_mysim, MPI_STATUS_IGNORE);
 443
 444         if (debug)
 445         {
 446             fprintf(debug, "PME only node receiving:%s%s%s%s%s\n",
 447                     (cnb.flags & PP_PME_CHARGE)        ? " charges" : "",
 448                     (cnb.flags & PP_PME_COORD )        ? " coordinates" : "",
 449                     (cnb.flags & PP_PME_FINISH)        ? " finish" : "",
 450                     (cnb.flags & PP_PME_SWITCHGRID)    ? " switch grid" : "",
 451                     (cnb.flags & PP_PME_RESETCOUNTERS) ? " reset counters" : "");
 452         }
 453
 454         if (cnb.flags & PP_PME_SWITCHGRID)
 455         {
 456             /* Special case, receive the new parameters and return */
 457             copy_ivec(cnb.grid_size, grid_size);
 458             *ewaldcoeff_q  = cnb.ewaldcoeff_q;
 459             *ewaldcoeff_lj = cnb.ewaldcoeff_lj;
 460             return pmerecvqxSWITCHGRID;
 461         }
 462
 463         if (cnb.flags & PP_PME_RESETCOUNTERS)
 464         {
 465             /* Special case, receive the step and return */
 466             *step = cnb.step;
 467
 468             return pmerecvqxRESETCOUNTERS;
 469         }
 470
 471         if (cnb.flags & (PP_PME_CHARGE | PP_PME_SQRTC6 | PP_PME_SIGMA))
 472         {
 473             /* Receive the send counts from the other PP nodes */
 474             for (sender = 0; sender < pme_pp->nnode; sender++)
 475             {
 476                 if (pme_pp->node[sender] == pme_pp->node_peer)
 477                 {
 478                     pme_pp->nat[sender] = cnb.natoms;
 479                 }
 480                 else
 481                 {
 482                     MPI_Irecv(&(pme_pp->nat[sender]), sizeof(pme_pp->nat[0]),
 483                               MPI_BYTE,
 484                               pme_pp->node[sender], eCommType_CNB,
 485                               pme_pp->mpi_comm_mysim, &pme_pp->req[messages++]);
 486                 }
 487             }
 488             MPI_Waitall(messages, pme_pp->req, pme_pp->stat);
 489             messages = 0;
 490
 491             nat = 0;
 492             for (sender = 0; sender < pme_pp->nnode; sender++)
 493             {
 494                 nat += pme_pp->nat[sender];
 495             }
 496
 497             if (nat > pme_pp->nalloc)
 498             {
 499                 pme_pp->nalloc = over_alloc_dd(nat);
 500                 if (cnb.flags & PP_PME_CHARGE)
 501                 {
 502                     srenew(pme_pp->chargeA, pme_pp->nalloc);
 503                 }
 504                 if (cnb.flags & PP_PME_CHARGEB)
 505                 {
 506                     srenew(pme_pp->chargeB, pme_pp->nalloc);
 507                 }
 508                 if (cnb.flags & PP_PME_SQRTC6)
 509                 {
 510                     srenew(pme_pp->sqrt_c6A, pme_pp->nalloc);
 511                 }
 512                 if (cnb.flags & PP_PME_SQRTC6B)
 513                 {
 514                     srenew(pme_pp->sqrt_c6B, pme_pp->nalloc);
 515                 }
 516                 if (cnb.flags & PP_PME_SIGMA)
 517                 {
 518                     srenew(pme_pp->sigmaA, pme_pp->nalloc);
 519                 }
 520                 if (cnb.flags & PP_PME_SIGMAB)
 521                 {
 522                     srenew(pme_pp->sigmaB, pme_pp->nalloc);
 523                 }
 524                 srenew(pme_pp->x, pme_pp->nalloc);
 525                 srenew(pme_pp->f, pme_pp->nalloc);
 526             }
 527
 528             /* maxshift is sent when the charges are sent */
 529             *maxshift_x = cnb.maxshift_x;
 530             *maxshift_y = cnb.maxshift_y;
 531
 532             /* Receive the charges in place */
 533             for (q = 0; q < eCommType_NR; q++)
 534             {
 535                 if (!(cnb.flags & (PP_PME_CHARGE<<q)))
 536                 {
 537                     continue;
 538                 }
 539                 switch (q)
 540                 {
 541                     case eCommType_ChargeA: charge_pp = pme_pp->chargeA;  break;
 542                     case eCommType_ChargeB: charge_pp = pme_pp->chargeB;  break;
 543                     case eCommType_SQRTC6A: charge_pp = pme_pp->sqrt_c6A; break;
 544                     case eCommType_SQRTC6B: charge_pp = pme_pp->sqrt_c6B; break;
 545                     case eCommType_SigmaA:  charge_pp = pme_pp->sigmaA;   break;
 546                     case eCommType_SigmaB:  charge_pp = pme_pp->sigmaB;   break;
 547                     default: gmx_incons("Wrong eCommType");
 548                 }
 549                 nat = 0;
 550                 for (sender = 0; sender < pme_pp->nnode; sender++)
 551                 {
 552                     if (pme_pp->nat[sender] > 0)
 553                     {
 554                         MPI_Irecv(charge_pp+nat,
 555                                   pme_pp->nat[sender]*sizeof(real),
 556                                   MPI_BYTE,
 557                                   pme_pp->node[sender], q,
 558                                   pme_pp->mpi_comm_mysim,
 559                                   &pme_pp->req[messages++]);
 560                         nat += pme_pp->nat[sender];
 561                         if (debug)
 562                         {
 563                             fprintf(debug, "Received from PP node %d: %d "
 564                                     "charges\n",
 565                                     pme_pp->node[sender], pme_pp->nat[sender]);
 566                         }
 567                     }
 568                 }
 569             }
 570
 571             pme_pp->flags_charge = cnb.flags;
 572         }
 573
 574         if (cnb.flags & PP_PME_COORD)
 575         {
 576             if (!(pme_pp->flags_charge & (PP_PME_CHARGE | PP_PME_SQRTC6)))
 577             {
 578                 gmx_incons("PME-only node received coordinates before charges and/or C6-values"
 579                            );
 580             }
 581
 582             /* The box, FE flag and lambda are sent along with the coordinates
 583              *  */
 584             copy_mat(cnb.box, box);
 585             *bFreeEnergy_q  = ((cnb.flags & GMX_PME_DO_COULOMB) &&
 586                                (cnb.flags & PP_PME_FEP_Q));
 587             *bFreeEnergy_lj = ((cnb.flags & GMX_PME_DO_LJ) &&
 588                                (cnb.flags & PP_PME_FEP_LJ));
 589             *lambda_q       = cnb.lambda_q;
 590             *lambda_lj      = cnb.lambda_lj;
 591             *bEnerVir       = (cnb.flags & PP_PME_ENER_VIR);
 592             *pme_flags      = cnb.flags;
 593
 594             if (*bFreeEnergy_q && !(pme_pp->flags_charge & PP_PME_CHARGEB))
 595             {
 596                 gmx_incons("PME-only node received free energy request, but "
 597                            "did not receive B-state charges");
 598             }
 599
 600             if (*bFreeEnergy_lj && !(pme_pp->flags_charge & PP_PME_SQRTC6B))
 601             {
 602                 gmx_incons("PME-only node received free energy request, but "
 603                            "did not receive B-state C6-values");
 604             }
 605
 606             /* Receive the coordinates in place */
 607             nat = 0;
 608             for (sender = 0; sender < pme_pp->nnode; sender++)
 609             {
 610                 if (pme_pp->nat[sender] > 0)
 611                 {
 612                     MPI_Irecv(pme_pp->x[nat], pme_pp->nat[sender]*sizeof(rvec),
 613                               MPI_BYTE,
 614                               pme_pp->node[sender], eCommType_COORD,
 615                               pme_pp->mpi_comm_mysim, &pme_pp->req[messages++]);
 616                     nat += pme_pp->nat[sender];
 617                     if (debug)
 618                     {
 619                         fprintf(debug, "Received from PP node %d: %d "
 620                                 "coordinates\n",
 621                                 pme_pp->node[sender], pme_pp->nat[sender]);
 622                     }
 623                 }
 624             }
 625         }
 626
 627         /* Wait for the coordinates and/or charges to arrive */
 628         MPI_Waitall(messages, pme_pp->req, pme_pp->stat);
 629         messages = 0;
 630     }
 631     while (!(cnb.flags & (PP_PME_COORD | PP_PME_FINISH)));
 632
 633     *step = cnb.step;
 634 #endif
 635
 636     *natoms   = nat;
 637     *chargeA  = pme_pp->chargeA;
 638     *chargeB  = pme_pp->chargeB;
 639     *sqrt_c6A = pme_pp->sqrt_c6A;
 640     *sqrt_c6B = pme_pp->sqrt_c6B;
 641     *sigmaA   = pme_pp->sigmaA;
 642     *sigmaB   = pme_pp->sigmaB;
 643     *x        = pme_pp->x;
 644     *f        = pme_pp->f;
 645
 646     return ((cnb.flags & PP_PME_FINISH) ? pmerecvqxFINISH : pmerecvqxX);
 647 }
 648
 649 static void receive_virial_energy(t_commrec *cr,
 650                                   matrix vir_q, real *energy_q,
 651                                   matrix vir_lj, real *energy_lj,
 652                                   real *dvdlambda_q, real *dvdlambda_lj,
 653                                   float *pme_cycles)
 654 {
 655     gmx_pme_comm_vir_ene_t cve;
 656
 657     if (cr->dd->pme_receive_vir_ener)
 658     {
 659         if (debug)
 660         {
 661             fprintf(debug,
 662                     "PP node %d receiving from PME node %d: virial and energy\n",
 663                     cr->sim_nodeid, cr->dd->pme_nodeid);
 664         }
 665 #ifdef GMX_MPI
 666         MPI_Recv(&cve, sizeof(cve), MPI_BYTE, cr->dd->pme_nodeid, 1, cr->mpi_comm_mysim,
 667                  MPI_STATUS_IGNORE);
 668 #else
 669         memset(&cve, 0, sizeof(cve));
 670 #endif
 671
 672         m_add(vir_q, cve.vir_q, vir_q);
 673         m_add(vir_lj, cve.vir_lj, vir_lj);
 674         *energy_q      = cve.energy_q;
 675         *energy_lj     = cve.energy_lj;
 676         *dvdlambda_q  += cve.dvdlambda_q;
 677         *dvdlambda_lj += cve.dvdlambda_lj;
 678         *pme_cycles    = cve.cycles;
 679
 680         if (cve.stop_cond != gmx_stop_cond_none)
 681         {
 682             gmx_set_stop_condition(cve.stop_cond);
 683         }
 684     }
 685     else
 686     {
 687         *energy_q   = 0;
 688         *energy_lj  = 0;
 689         *pme_cycles = 0;
 690     }
 691 }
 692
 693 void gmx_pme_receive_f(t_commrec *cr,
 694                        rvec f[], matrix vir_q, real *energy_q,
 695                        matrix vir_lj, real *energy_lj,
 696                        real *dvdlambda_q, real *dvdlambda_lj,
 697                        float *pme_cycles)
 698 {
 699     int natoms, i;
 700
 701 #ifdef GMX_PME_DELAYED_WAIT
 702     /* Wait for the x request to finish */
 703     gmx_pme_send_params_coords_wait(cr->dd);
 704 #endif
 705
 706     natoms = cr->dd->nat_home;
 707
 708     if (natoms > cr->dd->pme_recv_f_alloc)
 709     {
 710         cr->dd->pme_recv_f_alloc = over_alloc_dd(natoms);
 711         srenew(cr->dd->pme_recv_f_buf, cr->dd->pme_recv_f_alloc);
 712     }
 713
 714 #ifdef GMX_MPI
 715     MPI_Recv(cr->dd->pme_recv_f_buf[0],
 716              natoms*sizeof(rvec), MPI_BYTE,
 717              cr->dd->pme_nodeid, 0, cr->mpi_comm_mysim,
 718              MPI_STATUS_IGNORE);
 719 #endif
 720
 721     for (i = 0; i < natoms; i++)
 722     {
 723         rvec_inc(f[i], cr->dd->pme_recv_f_buf[i]);
 724     }
 725
 726
 727     receive_virial_energy(cr, vir_q, energy_q, vir_lj, energy_lj, dvdlambda_q, dvdlambda_lj, pme_cycles);
 728 }
 729
 730 void gmx_pme_send_force_vir_ener(struct gmx_pme_pp *pme_pp,
 731                                  rvec gmx_unused *f,
 732                                  matrix vir_q, real energy_q,
 733                                  matrix vir_lj, real energy_lj,
 734                                  real dvdlambda_q, real dvdlambda_lj,
 735                                  float cycles)
 736 {
 737     gmx_pme_comm_vir_ene_t cve;
 738     int                    messages, ind_start, ind_end, receiver;
 739
 740     cve.cycles = cycles;
 741
 742     /* Now the evaluated forces have to be transferred to the PP nodes */
 743     messages = 0;
 744     ind_end  = 0;
 745     for (receiver = 0; receiver < pme_pp->nnode; receiver++)
 746     {
 747         ind_start = ind_end;
 748         ind_end   = ind_start + pme_pp->nat[receiver];
 749 #ifdef GMX_MPI
 750         if (MPI_Isend(f[ind_start], (ind_end-ind_start)*sizeof(rvec), MPI_BYTE,
 751                       pme_pp->node[receiver], 0,
 752                       pme_pp->mpi_comm_mysim, &pme_pp->req[messages++]) != 0)
 753         {
 754             gmx_comm("MPI_Isend failed in do_pmeonly");
 755         }
 756 #endif
 757     }
 758
 759     /* send virial and energy to our last PP node */
 760     copy_mat(vir_q, cve.vir_q);
 761     copy_mat(vir_lj, cve.vir_lj);
 762     cve.energy_q     = energy_q;
 763     cve.energy_lj    = energy_lj;
 764     cve.dvdlambda_q  = dvdlambda_q;
 765     cve.dvdlambda_lj = dvdlambda_lj;
 766     /* check for the signals to send back to a PP node */
 767     cve.stop_cond = gmx_get_stop_condition();
 768
 769     cve.cycles = cycles;
 770
 771     if (debug)
 772     {
 773         fprintf(debug, "PME node sending to PP node %d: virial and energy\n",
 774                 pme_pp->node_peer);
 775     }
 776 #ifdef GMX_MPI
 777     MPI_Isend(&cve, sizeof(cve), MPI_BYTE,
 778               pme_pp->node_peer, 1,
 779               pme_pp->mpi_comm_mysim, &pme_pp->req[messages++]);
 780
 781     /* Wait for the forces to arrive */
 782     MPI_Waitall(messages, pme_pp->req, pme_pp->stat);
 783 #endif
 784 }