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38 * \brief This file implements functions for domdec to use
39 * while managing inter-atomic constraints.
41 * \author Berk Hess <hess@kth.se>
42 * \ingroup module_domdec
47 #include "domdec_specatomcomm.h"
53 #include "gromacs/domdec/dlb.h"
54 #include "gromacs/domdec/domdec.h"
55 #include "gromacs/domdec/domdec_network.h"
56 #include "gromacs/domdec/domdec_struct.h"
57 #include "gromacs/domdec/ga2la.h"
58 #include "gromacs/domdec/hashedmap.h"
59 #include "gromacs/domdec/partition.h"
60 #include "gromacs/math/vec.h"
61 #include "gromacs/mdtypes/commrec.h"
62 #include "gromacs/pbcutil/ishift.h"
63 #include "gromacs/utility/fatalerror.h"
64 #include "gromacs/utility/gmxassert.h"
66 void dd_move_f_specat(gmx_domdec_t *dd, gmx_domdec_specat_comm_t *spac,
67 rvec *f, rvec *fshift)
69 gmx_specatsend_t *spas;
71 int n, n0, n1, dim, dir;
74 gmx_bool bPBC, bScrew;
77 for (int d = dd->ndim - 1; d >= 0; d--)
82 /* Pulse the grid forward and backward */
87 vbuf = as_rvec_array(spac->vbuf.data());
88 /* Send and receive the coordinates */
89 dd_sendrecv2_rvec(dd, d,
90 f + n + n1, n0, vbuf, spas[0].a.size(),
91 f + n, n1, vbuf + spas[0].a.size(),
93 for (dir = 0; dir < 2; dir++)
95 bPBC = ((dir == 0 && dd->ci[dim] == 0) ||
96 (dir == 1 && dd->ci[dim] == dd->nc[dim]-1));
97 bScrew = (bPBC && dd->unitCellInfo.haveScrewPBC && dim == XX);
99 spas = &spac->spas[d][dir];
100 /* Sum the buffer into the required forces */
101 if (!bPBC || (!bScrew && fshift == nullptr))
103 for (int a : spas->a)
105 rvec_inc(f[a], *vbuf);
112 vis[dim] = (dir == 0 ? 1 : -1);
116 /* Sum and add to shift forces */
117 for (int a : spas->a)
119 rvec_inc(f[a], *vbuf);
120 rvec_inc(fshift[is], *vbuf);
126 /* Rotate the forces */
127 for (int a : spas->a)
129 f[a][XX] += (*vbuf)[XX];
130 f[a][YY] -= (*vbuf)[YY];
131 f[a][ZZ] -= (*vbuf)[ZZ];
134 rvec_inc(fshift[is], *vbuf);
144 /* Two cells, so we only need to communicate one way */
145 spas = &spac->spas[d][0];
147 /* Send and receive the coordinates */
148 ddSendrecv(dd, d, dddirForward,
150 as_rvec_array(spac->vbuf.data()), spas->a.size());
151 /* Sum the buffer into the required forces */
152 if (dd->unitCellInfo.haveScrewPBC && dim == XX &&
154 dd->ci[dim] == dd->nc[dim]-1))
157 for (int a : spas->a)
159 /* Rotate the force */
160 f[a][XX] += spac->vbuf[i][XX];
161 f[a][YY] -= spac->vbuf[i][YY];
162 f[a][ZZ] -= spac->vbuf[i][ZZ];
169 for (int a : spas->a)
171 rvec_inc(f[a], spac->vbuf[i]);
179 void dd_move_x_specat(gmx_domdec_t *dd, gmx_domdec_specat_comm_t *spac,
182 rvec *x1, gmx_bool bX1IsCoord)
184 gmx_specatsend_t *spas;
185 int nvec, v, n, nn, ns0, ns1, nr0, nr1, nr, d, dim, dir, i;
186 gmx_bool bPBC, bScrew = FALSE;
187 rvec shift = {0, 0, 0};
196 for (d = 0; d < dd->ndim; d++)
201 /* Pulse the grid forward and backward */
202 rvec *vbuf = as_rvec_array(spac->vbuf.data());
203 for (dir = 0; dir < 2; dir++)
205 if (dir == 0 && dd->ci[dim] == 0)
208 bScrew = (dd->unitCellInfo.haveScrewPBC && dim == XX);
209 copy_rvec(box[dim], shift);
211 else if (dir == 1 && dd->ci[dim] == dd->nc[dim]-1)
214 bScrew = (dd->unitCellInfo.haveScrewPBC && dim == XX);
215 for (i = 0; i < DIM; i++)
217 shift[i] = -box[dim][i];
225 spas = &spac->spas[d][dir];
226 for (v = 0; v < nvec; v++)
228 rvec *x = (v == 0 ? x0 : x1);
229 /* Copy the required coordinates to the send buffer */
230 if (!bPBC || (v == 1 && !bX1IsCoord))
233 for (int a : spas->a)
235 copy_rvec(x[a], *vbuf);
241 /* Shift coordinates */
242 for (int a : spas->a)
244 rvec_add(x[a], shift, *vbuf);
250 /* Shift and rotate coordinates */
251 for (int a : spas->a)
253 (*vbuf)[XX] = x[a][XX] + shift[XX];
254 (*vbuf)[YY] = box[YY][YY] - x[a][YY] + shift[YY];
255 (*vbuf)[ZZ] = box[ZZ][ZZ] - x[a][ZZ] + shift[ZZ];
261 /* Send and receive the coordinates */
262 spas = spac->spas[d];
263 ns0 = spas[0].a.size();
265 ns1 = spas[1].a.size();
269 rvec *vbuf = as_rvec_array(spac->vbuf.data());
270 dd_sendrecv2_rvec(dd, d,
271 vbuf + ns0, ns1, x0 + n, nr1,
272 vbuf, ns0, x0 + n + nr1, nr0);
276 rvec *vbuf = as_rvec_array(spac->vbuf.data());
277 /* Communicate both vectors in one buffer */
278 rvec *rbuf = as_rvec_array(spac->vbuf2.data());
279 dd_sendrecv2_rvec(dd, d,
280 vbuf + 2*ns0, 2*ns1, rbuf, 2*nr1,
281 vbuf, 2*ns0, rbuf + 2*nr1, 2*nr0);
282 /* Split the buffer into the two vectors */
284 for (dir = 1; dir >= 0; dir--)
286 nr = spas[dir].nrecv;
287 for (v = 0; v < 2; v++)
289 rvec *x = (v == 0 ? x0 : x1);
290 for (i = 0; i < nr; i++)
292 copy_rvec(*rbuf, x[nn+i]);
303 spas = &spac->spas[d][0];
304 /* Copy the required coordinates to the send buffer */
305 rvec *vbuf = as_rvec_array(spac->vbuf.data());
306 for (v = 0; v < nvec; v++)
308 rvec *x = (v == 0 ? x0 : x1);
309 if (dd->unitCellInfo.haveScrewPBC && dim == XX &&
310 (dd->ci[XX] == 0 || dd->ci[XX] == dd->nc[XX]-1))
312 /* Here we only perform the rotation, the rest of the pbc
313 * is handled in the constraint or viste routines.
315 for (int a : spas->a)
317 (*vbuf)[XX] = x[a][XX];
318 (*vbuf)[YY] = box[YY][YY] - x[a][YY];
319 (*vbuf)[ZZ] = box[ZZ][ZZ] - x[a][ZZ];
325 for (int a : spas->a)
327 copy_rvec(x[a], *vbuf);
332 /* Send and receive the coordinates */
335 rvec *vbuf = as_rvec_array(spac->vbuf.data());
336 ddSendrecv(dd, d, dddirBackward,
337 vbuf, spas->a.size(), x0 + n, spas->nrecv);
341 rvec *vbuf = as_rvec_array(spac->vbuf.data());
342 /* Communicate both vectors in one buffer */
343 rvec *rbuf = as_rvec_array(spac->vbuf2.data());
344 ddSendrecv(dd, d, dddirBackward,
345 vbuf, 2*spas->a.size(), rbuf, 2*spas->nrecv);
346 /* Split the buffer into the two vectors */
348 for (v = 0; v < 2; v++)
350 rvec *x = (v == 0 ? x0 : x1);
351 for (i = 0; i < nr; i++)
353 copy_rvec(*rbuf, x[n+i]);
363 int setup_specat_communication(gmx_domdec_t *dd,
364 std::vector<int> *ireq,
365 gmx_domdec_specat_comm_t *spac,
366 gmx::HashedMap<int> *ga2la_specat,
369 const char *specat_type,
372 int nsend[2], nlast, nsend_zero[2] = {0, 0}, *nsend_ptr;
373 int dim, ndir, nr, ns, nrecv_local, n0, start, buf[2];
374 int nat_tot_specat, nat_tot_prev;
376 gmx_specatsend_t *spas;
380 fprintf(debug, "Begin setup_specat_communication for %s\n", specat_type);
383 /* nsend[0]: the number of atoms requested by this node only,
384 * we communicate this for more efficients checks
385 * nsend[1]: the total number of requested atoms
387 const int numRequested = ireq->size();
388 nsend[0] = ireq->size();
391 for (int d = dd->ndim-1; d >= 0; d--)
393 /* Pulse the grid forward and backward */
395 bPBC = (dim < dd->unitCellInfo.npbcdim);
396 if (dd->nc[dim] == 2)
398 /* Only 2 cells, so we only need to communicate once */
405 for (int dir = 0; dir < ndir; dir++)
409 ((dir == 0 && dd->ci[dim] == dd->nc[dim] - 1) ||
410 (dir == 1 && dd->ci[dim] == 0)))
412 /* No pbc: the fist/last cell should not request atoms */
413 nsend_ptr = nsend_zero;
419 /* Communicate the number of indices */
420 ddSendrecv(dd, d, dir == 0 ? dddirForward : dddirBackward,
421 nsend_ptr, 2, spac->nreq[d][dir], 2);
422 nr = spac->nreq[d][dir][1];
423 ireq->resize(nlast + nr);
424 /* Communicate the indices */
425 ddSendrecv(dd, d, dir == 0 ? dddirForward : dddirBackward,
426 ireq->data(), nsend_ptr[1], ireq->data() + nlast, nr);
433 fprintf(debug, "Communicated the counts\n");
436 /* Search for the requested atoms and communicate the indices we have */
437 nat_tot_specat = at_start;
439 for (int d = 0; d < dd->ndim; d++)
441 /* Pulse the grid forward and backward */
442 if (dd->dim[d] >= dd->unitCellInfo.npbcdim || dd->nc[dd->dim[d]] > 2)
450 nat_tot_prev = nat_tot_specat;
451 for (int dir = ndir - 1; dir >= 0; dir--)
453 /* To avoid cost of clearing by resize(), we only increase size */
454 if (static_cast<size_t>(nat_tot_specat) > spac->sendAtom.size())
456 /* Note: resize initializes new elements to false, which is actually needed here */
457 spac->sendAtom.resize(nat_tot_specat);
459 spas = &spac->spas[d][dir];
460 n0 = spac->nreq[d][dir][0];
461 nr = spac->nreq[d][dir][1];
464 fprintf(debug, "dim=%d, dir=%d, searching for %d atoms\n",
471 for (int i = 0; i < nr; i++)
473 const int indr = (*ireq)[start + i];
475 /* Check if this is a home atom and if so ind will be set */
476 if (const int *homeIndex = dd->ga2la->findHome(indr))
482 /* Search in the communicated atoms */
483 if (const int *a = ga2la_specat->find(indr))
494 if (i < n0 || !spac->sendAtom[ind])
496 /* Store the local index so we know which coordinates
499 spas->a.push_back(ind);
500 spac->sendAtom[ind] = true;
501 /* Store the global index so we can send it now */
502 spac->ibuf.push_back(indr);
511 /* Clear the local flags */
512 for (int a : spas->a)
514 spac->sendAtom[a] = false;
516 /* Send and receive the number of indices to communicate */
517 nsend[1] = spas->a.size();
518 ddSendrecv(dd, d, dir == 0 ? dddirBackward : dddirForward,
522 fprintf(debug, "Send to rank %d, %d (%d) indices, "
523 "receive from rank %d, %d (%d) indices\n",
524 dd->neighbor[d][1-dir], nsend[1], nsend[0],
525 dd->neighbor[d][dir], buf[1], buf[0]);
528 for (int i : spac->ibuf)
530 fprintf(debug, " %d", i + 1);
532 fprintf(debug, "\n");
535 nrecv_local += buf[0];
536 spas->nrecv = buf[1];
537 dd->globalAtomIndices.resize(nat_tot_specat + spas->nrecv);
538 /* Send and receive the indices */
539 ddSendrecv(dd, d, dir == 0 ? dddirBackward : dddirForward,
540 spac->ibuf.data(), spac->ibuf.size(),
541 dd->globalAtomIndices.data() + nat_tot_specat, spas->nrecv);
542 nat_tot_specat += spas->nrecv;
545 /* Increase the x/f communication buffer sizes, when necessary */
546 ns = spac->spas[d][0].a.size();
547 nr = spac->spas[d][0].nrecv;
550 ns += spac->spas[d][1].a.size();
551 nr += spac->spas[d][1].nrecv;
553 if (vbuf_fac*ns > gmx::index(spac->vbuf.size()))
555 spac->vbuf.resize(vbuf_fac*ns);
557 if (vbuf_fac == 2 && vbuf_fac*nr > gmx::index(spac->vbuf2.size()))
559 spac->vbuf2.resize(vbuf_fac*nr);
562 /* Make a global to local index for the communication atoms */
563 for (int i = nat_tot_prev; i < nat_tot_specat; i++)
565 ga2la_specat->insert_or_assign(dd->globalAtomIndices[i], i);
569 /* Check that in the end we got the number of atoms we asked for */
570 if (nrecv_local != numRequested)
574 fprintf(debug, "Requested %d, received %d (tot recv %d)\n",
575 numRequested, nrecv_local, nat_tot_specat - at_start);
578 for (int i = 0; i < numRequested; i++)
580 const int *ind = ga2la_specat->find((*ireq)[i]);
581 fprintf(debug, " %s%d",
585 fprintf(debug, "\n");
588 fprintf(stderr, "\nDD cell %d %d %d: Neighboring cells do not have atoms:",
589 dd->ci[XX], dd->ci[YY], dd->ci[ZZ]);
590 for (int i = 0; i < numRequested; i++)
592 if (!ga2la_specat->find((*ireq)[i]))
594 fprintf(stderr, " %d", (*ireq)[i] + 1);
597 fprintf(stderr, "\n");
598 gmx_fatal(FARGS, "DD cell %d %d %d could only obtain %d of the %d atoms that are connected via %ss from the neighboring cells. This probably means your %s lengths are too long compared to the domain decomposition cell size. Decrease the number of domain decomposition grid cells%s%s.",
599 dd->ci[XX], dd->ci[YY], dd->ci[ZZ],
600 nrecv_local, numRequested, specat_type,
601 specat_type, add_err,
602 dd_dlb_is_on(dd) ? " or use the -rcon option of mdrun" : "");
605 spac->at_start = at_start;
606 spac->at_end = nat_tot_specat;
610 fprintf(debug, "Done setup_specat_communication\n");
613 return nat_tot_specat;