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40 #include "md_support.h"
46 #include "gromacs/domdec/domdec.h"
47 #include "gromacs/gmxlib/md_logging.h"
48 #include "gromacs/gmxlib/network.h"
49 #include "gromacs/gmxlib/nrnb.h"
50 #include "gromacs/math/vec.h"
51 #include "gromacs/mdlib/mdrun.h"
52 #include "gromacs/mdlib/sim_util.h"
53 #include "gromacs/mdlib/simulationsignal.h"
54 #include "gromacs/mdlib/tgroup.h"
55 #include "gromacs/mdlib/update.h"
56 #include "gromacs/mdlib/vcm.h"
57 #include "gromacs/mdtypes/commrec.h"
58 #include "gromacs/mdtypes/df_history.h"
59 #include "gromacs/mdtypes/energyhistory.h"
60 #include "gromacs/mdtypes/group.h"
61 #include "gromacs/mdtypes/inputrec.h"
62 #include "gromacs/mdtypes/md_enums.h"
63 #include "gromacs/mdtypes/state.h"
64 #include "gromacs/pbcutil/pbc.h"
65 #include "gromacs/timing/wallcycle.h"
66 #include "gromacs/topology/mtop_util.h"
67 #include "gromacs/trajectory/trajectoryframe.h"
68 #include "gromacs/utility/arrayref.h"
69 #include "gromacs/utility/cstringutil.h"
70 #include "gromacs/utility/fatalerror.h"
71 #include "gromacs/utility/gmxassert.h"
72 #include "gromacs/utility/smalloc.h"
73 #include "gromacs/utility/snprintf.h"
75 // TODO move this to multi-sim module
76 bool multisim_int_all_are_equal(const gmx_multisim_t *ms,
79 bool allValuesAreEqual = true;
82 GMX_RELEASE_ASSERT(ms, "Invalid use of multi-simulation pointer");
85 /* send our value to all other master ranks, receive all of theirs */
87 gmx_sumli_sim(ms->nsim, buf, ms);
89 for (int s = 0; s < ms->nsim; s++)
93 allValuesAreEqual = false;
100 return allValuesAreEqual;
103 int multisim_min(const gmx_multisim_t *ms, int nmin, int n)
106 gmx_bool bPos, bEqual;
111 gmx_sumi_sim(ms->nsim, buf, ms);
114 for (s = 0; s < ms->nsim; s++)
116 bPos = bPos && (buf[s] > 0);
117 bEqual = bEqual && (buf[s] == buf[0]);
123 nmin = std::min(nmin, buf[0]);
127 /* Find the least common multiple */
128 for (d = 2; d < nmin; d++)
131 while (s < ms->nsim && d % buf[s] == 0)
137 /* We found the LCM and it is less than nmin */
149 void copy_coupling_state(t_state *statea, t_state *stateb,
150 gmx_ekindata_t *ekinda, gmx_ekindata_t *ekindb, t_grpopts* opts)
153 /* MRS note -- might be able to get rid of some of the arguments. Look over it when it's all debugged */
157 /* Make sure we have enough space for x and v */
158 if (statea->nalloc > stateb->nalloc)
160 stateb->nalloc = statea->nalloc;
161 /* We need to allocate one element extra, since we might use
162 * (unaligned) 4-wide SIMD loads to access rvec entries.
164 srenew(stateb->x, stateb->nalloc + 1);
165 srenew(stateb->v, stateb->nalloc + 1);
168 stateb->natoms = statea->natoms;
169 stateb->ngtc = statea->ngtc;
170 stateb->nnhpres = statea->nnhpres;
171 stateb->veta = statea->veta;
174 copy_mat(ekinda->ekin, ekindb->ekin);
175 for (i = 0; i < stateb->ngtc; i++)
177 ekindb->tcstat[i].T = ekinda->tcstat[i].T;
178 ekindb->tcstat[i].Th = ekinda->tcstat[i].Th;
179 copy_mat(ekinda->tcstat[i].ekinh, ekindb->tcstat[i].ekinh);
180 copy_mat(ekinda->tcstat[i].ekinf, ekindb->tcstat[i].ekinf);
181 ekindb->tcstat[i].ekinscalef_nhc = ekinda->tcstat[i].ekinscalef_nhc;
182 ekindb->tcstat[i].ekinscaleh_nhc = ekinda->tcstat[i].ekinscaleh_nhc;
183 ekindb->tcstat[i].vscale_nhc = ekinda->tcstat[i].vscale_nhc;
186 copy_rvecn(statea->x, stateb->x, 0, stateb->natoms);
187 copy_rvecn(statea->v, stateb->v, 0, stateb->natoms);
188 copy_mat(statea->box, stateb->box);
189 copy_mat(statea->box_rel, stateb->box_rel);
190 copy_mat(statea->boxv, stateb->boxv);
192 for (i = 0; i < stateb->ngtc; i++)
194 nc = i*opts->nhchainlength;
195 for (j = 0; j < opts->nhchainlength; j++)
197 stateb->nosehoover_xi[nc+j] = statea->nosehoover_xi[nc+j];
198 stateb->nosehoover_vxi[nc+j] = statea->nosehoover_vxi[nc+j];
201 if (stateb->nhpres_xi != NULL)
203 for (i = 0; i < stateb->nnhpres; i++)
205 nc = i*opts->nhchainlength;
206 for (j = 0; j < opts->nhchainlength; j++)
208 stateb->nhpres_xi[nc+j] = statea->nhpres_xi[nc+j];
209 stateb->nhpres_vxi[nc+j] = statea->nhpres_vxi[nc+j];
215 real compute_conserved_from_auxiliary(t_inputrec *ir, t_state *state, t_extmass *MassQ)
225 quantity = NPT_energy(ir, state, MassQ);
228 quantity = vrescale_energy(&(ir->opts), state->therm_integral);
236 /* TODO Specialize this routine into init-time and loop-time versions?
237 e.g. bReadEkin is only true when restoring from checkpoint */
238 void compute_globals(FILE *fplog, gmx_global_stat *gstat, t_commrec *cr, t_inputrec *ir,
239 t_forcerec *fr, gmx_ekindata_t *ekind,
240 t_state *state, t_mdatoms *mdatoms,
241 t_nrnb *nrnb, t_vcm *vcm, gmx_wallcycle_t wcycle,
242 gmx_enerdata_t *enerd, tensor force_vir, tensor shake_vir, tensor total_vir,
243 tensor pres, rvec mu_tot, gmx_constr_t constr,
244 gmx::SimulationSignaller *signalCoordinator,
245 matrix box, int *totalNumberOfBondedInteractions,
246 gmx_bool *bSumEkinhOld, int flags)
248 tensor corr_vir, corr_pres;
249 gmx_bool bEner, bPres, bTemp;
250 gmx_bool bStopCM, bGStat,
251 bReadEkin, bEkinAveVel, bScaleEkin, bConstrain;
252 real prescorr, enercorr, dvdlcorr, dvdl_ekin;
254 /* translate CGLO flags to gmx_booleans */
255 bStopCM = flags & CGLO_STOPCM;
256 bGStat = flags & CGLO_GSTAT;
257 bReadEkin = (flags & CGLO_READEKIN);
258 bScaleEkin = (flags & CGLO_SCALEEKIN);
259 bEner = flags & CGLO_ENERGY;
260 bTemp = flags & CGLO_TEMPERATURE;
261 bPres = (flags & CGLO_PRESSURE);
262 bConstrain = (flags & CGLO_CONSTRAINT);
264 /* we calculate a full state kinetic energy either with full-step velocity verlet
265 or half step where we need the pressure */
267 bEkinAveVel = (ir->eI == eiVV || (ir->eI == eiVVAK && bPres) || bReadEkin);
269 /* in initalization, it sums the shake virial in vv, and to
270 sums ekinh_old in leapfrog (or if we are calculating ekinh_old) for other reasons */
272 /* ########## Kinetic energy ############## */
276 /* Non-equilibrium MD: this is parallellized, but only does communication
277 * when there really is NEMD.
280 if (PAR(cr) && (ekind->bNEMD))
282 accumulate_u(cr, &(ir->opts), ekind);
286 calc_ke_part(state, &(ir->opts), mdatoms, ekind, nrnb, bEkinAveVel);
290 /* Calculate center of mass velocity if necessary, also parallellized */
293 calc_vcm_grp(0, mdatoms->homenr, mdatoms,
294 state->x, state->v, vcm);
297 if (bTemp || bStopCM || bPres || bEner || bConstrain)
301 /* We will not sum ekinh_old,
302 * so signal that we still have to do it.
304 *bSumEkinhOld = TRUE;
309 gmx::ArrayRef<real> signalBuffer = signalCoordinator->getCommunicationBuffer();
312 wallcycle_start(wcycle, ewcMoveE);
313 global_stat(gstat, cr, enerd, force_vir, shake_vir, mu_tot,
314 ir, ekind, constr, bStopCM ? vcm : NULL,
315 signalBuffer.size(), signalBuffer.data(),
316 totalNumberOfBondedInteractions,
317 *bSumEkinhOld, flags);
318 wallcycle_stop(wcycle, ewcMoveE);
320 signalCoordinator->finalizeSignals();
321 *bSumEkinhOld = FALSE;
325 if (!ekind->bNEMD && debug && bTemp && (vcm->nr > 0))
329 state->v, vcm->group_p[0],
330 mdatoms->massT, mdatoms->tmass, ekind->ekin);
333 /* Do center of mass motion removal */
336 check_cm_grp(fplog, vcm, ir, 1);
337 do_stopcm_grp(0, mdatoms->homenr, mdatoms->cVCM,
338 state->x, state->v, vcm);
339 inc_nrnb(nrnb, eNR_STOPCM, mdatoms->homenr);
344 /* Calculate the amplitude of the cosine velocity profile */
345 ekind->cosacc.vcos = ekind->cosacc.mvcos/mdatoms->tmass;
350 /* Sum the kinetic energies of the groups & calc temp */
351 /* compute full step kinetic energies if vv, or if vv-avek and we are computing the pressure with inputrecNptTrotter */
352 /* three maincase: VV with AveVel (md-vv), vv with AveEkin (md-vv-avek), leap with AveEkin (md).
353 Leap with AveVel is not supported; it's not clear that it will actually work.
354 bEkinAveVel: If TRUE, we simply multiply ekin by ekinscale to get a full step kinetic energy.
355 If FALSE, we average ekinh_old and ekinh*ekinscale_nhc to get an averaged half step kinetic energy.
357 enerd->term[F_TEMP] = sum_ekin(&(ir->opts), ekind, &dvdl_ekin,
358 bEkinAveVel, bScaleEkin);
359 enerd->dvdl_lin[efptMASS] = (double) dvdl_ekin;
361 enerd->term[F_EKIN] = trace(ekind->ekin);
364 /* ########## Long range energy information ###### */
366 if (bEner || bPres || bConstrain)
368 calc_dispcorr(ir, fr, box, state->lambda[efptVDW],
369 corr_pres, corr_vir, &prescorr, &enercorr, &dvdlcorr);
374 enerd->term[F_DISPCORR] = enercorr;
375 enerd->term[F_EPOT] += enercorr;
376 enerd->term[F_DVDL_VDW] += dvdlcorr;
379 /* ########## Now pressure ############## */
380 if (bPres || bConstrain)
383 m_add(force_vir, shake_vir, total_vir);
385 /* Calculate pressure and apply LR correction if PPPM is used.
386 * Use the box from last timestep since we already called update().
389 enerd->term[F_PRES] = calc_pres(fr->ePBC, ir->nwall, box, ekind->ekin, total_vir, pres);
391 /* Calculate long range corrections to pressure and energy */
392 /* this adds to enerd->term[F_PRES] and enerd->term[F_ETOT],
393 and computes enerd->term[F_DISPCORR]. Also modifies the
394 total_vir and pres tesors */
396 m_add(total_vir, corr_vir, total_vir);
397 m_add(pres, corr_pres, pres);
398 enerd->term[F_PDISPCORR] = prescorr;
399 enerd->term[F_PRES] += prescorr;
403 void check_nst_param(FILE *fplog, t_commrec *cr,
404 const char *desc_nst, int nst,
405 const char *desc_p, int *p)
407 if (*p > 0 && *p % nst != 0)
409 /* Round up to the next multiple of nst */
410 *p = ((*p)/nst + 1)*nst;
411 md_print_warn(cr, fplog,
412 "NOTE: %s changes %s to %d\n", desc_nst, desc_p, *p);
416 void set_current_lambdas(gmx_int64_t step, t_lambda *fepvals, gmx_bool bRerunMD,
417 t_trxframe *rerun_fr, t_state *state_global, t_state *state, double lam0[])
418 /* find the current lambdas. If rerunning, we either read in a state, or a lambda value,
419 requiring different logic. */
422 int i, fep_state = 0;
425 if (rerun_fr->bLambda)
427 if (fepvals->delta_lambda == 0)
429 state_global->lambda[efptFEP] = rerun_fr->lambda;
430 for (i = 0; i < efptNR; i++)
434 state->lambda[i] = state_global->lambda[i];
440 /* find out between which two value of lambda we should be */
441 frac = (step*fepvals->delta_lambda);
442 fep_state = static_cast<int>(floor(frac*fepvals->n_lambda));
443 /* interpolate between this state and the next */
444 /* this assumes that the initial lambda corresponds to lambda==0, which is verified in grompp */
445 frac = (frac*fepvals->n_lambda)-fep_state;
446 for (i = 0; i < efptNR; i++)
448 state_global->lambda[i] = lam0[i] + (fepvals->all_lambda[i][fep_state]) +
449 frac*(fepvals->all_lambda[i][fep_state+1]-fepvals->all_lambda[i][fep_state]);
453 else if (rerun_fr->bFepState)
455 state_global->fep_state = rerun_fr->fep_state;
456 for (i = 0; i < efptNR; i++)
458 state_global->lambda[i] = fepvals->all_lambda[i][fep_state];
464 if (fepvals->delta_lambda != 0)
466 /* find out between which two value of lambda we should be */
467 frac = (step*fepvals->delta_lambda);
468 if (fepvals->n_lambda > 0)
470 fep_state = static_cast<int>(floor(frac*fepvals->n_lambda));
471 /* interpolate between this state and the next */
472 /* this assumes that the initial lambda corresponds to lambda==0, which is verified in grompp */
473 frac = (frac*fepvals->n_lambda)-fep_state;
474 for (i = 0; i < efptNR; i++)
476 state_global->lambda[i] = lam0[i] + (fepvals->all_lambda[i][fep_state]) +
477 frac*(fepvals->all_lambda[i][fep_state+1]-fepvals->all_lambda[i][fep_state]);
482 for (i = 0; i < efptNR; i++)
484 state_global->lambda[i] = lam0[i] + frac;
490 /* if < 0, fep_state was never defined, and we should not set lambda from the state */
491 if (state_global->fep_state > -1)
493 state_global->fep_state = state->fep_state; /* state->fep_state is the one updated by bExpanded */
494 for (i = 0; i < efptNR; i++)
496 state_global->lambda[i] = fepvals->all_lambda[i][state_global->fep_state];
501 for (i = 0; i < efptNR; i++)
503 state->lambda[i] = state_global->lambda[i];
507 static void min_zero(int *n, int i)
509 if (i > 0 && (*n == 0 || i < *n))
515 static int lcd4(int i1, int i2, int i3, int i4)
526 gmx_incons("All 4 inputs for determining nstglobalcomm are <= 0");
529 while (nst > 1 && ((i1 > 0 && i1 % nst != 0) ||
530 (i2 > 0 && i2 % nst != 0) ||
531 (i3 > 0 && i3 % nst != 0) ||
532 (i4 > 0 && i4 % nst != 0)))
540 int check_nstglobalcomm(FILE *fplog, t_commrec *cr,
541 int nstglobalcomm, t_inputrec *ir)
543 if (!EI_DYNAMICS(ir->eI))
548 if (nstglobalcomm == -1)
550 // Set up the default behaviour
551 if (!(ir->nstcalcenergy > 0 ||
556 /* The user didn't choose the period for anything
557 important, so we just make sure we can send signals and
558 write output suitably. */
560 if (ir->nstenergy > 0 && ir->nstenergy < nstglobalcomm)
562 nstglobalcomm = ir->nstenergy;
567 /* The user has made a choice (perhaps implicitly), so we
568 * ensure that we do timely intra-simulation communication
569 * for (possibly) each of the four parts that care.
571 * TODO Does the Verlet scheme (+ DD) need any
572 * communication at nstlist steps? Is the use of nstlist
573 * here a leftover of the twin-range scheme? Can we remove
574 * nstlist when we remove the group scheme?
576 nstglobalcomm = lcd4(ir->nstcalcenergy,
578 ir->etc != etcNO ? ir->nsttcouple : 0,
579 ir->epc != epcNO ? ir->nstpcouple : 0);
584 // Check that the user's choice of mdrun -gcom will work
585 if (ir->nstlist > 0 &&
586 nstglobalcomm > ir->nstlist && nstglobalcomm % ir->nstlist != 0)
588 nstglobalcomm = (nstglobalcomm / ir->nstlist)*ir->nstlist;
589 md_print_warn(cr, fplog, "WARNING: nstglobalcomm is larger than nstlist, but not a multiple, setting it to %d\n", nstglobalcomm);
591 if (ir->nstcalcenergy > 0)
593 check_nst_param(fplog, cr, "-gcom", nstglobalcomm,
594 "nstcalcenergy", &ir->nstcalcenergy);
596 if (ir->etc != etcNO && ir->nsttcouple > 0)
598 check_nst_param(fplog, cr, "-gcom", nstglobalcomm,
599 "nsttcouple", &ir->nsttcouple);
601 if (ir->epc != epcNO && ir->nstpcouple > 0)
603 check_nst_param(fplog, cr, "-gcom", nstglobalcomm,
604 "nstpcouple", &ir->nstpcouple);
607 check_nst_param(fplog, cr, "-gcom", nstglobalcomm,
608 "nstenergy", &ir->nstenergy);
610 check_nst_param(fplog, cr, "-gcom", nstglobalcomm,
611 "nstlog", &ir->nstlog);
614 if (ir->comm_mode != ecmNO && ir->nstcomm < nstglobalcomm)
616 md_print_warn(cr, fplog, "WARNING: Changing nstcomm from %d to %d\n",
617 ir->nstcomm, nstglobalcomm);
618 ir->nstcomm = nstglobalcomm;
623 fprintf(fplog, "Intra-simulation communication will occur every %d steps.\n", nstglobalcomm);
625 return nstglobalcomm;
628 void rerun_parallel_comm(t_commrec *cr, t_trxframe *fr,
629 gmx_bool *bNotLastFrame)
633 if (MASTER(cr) && !*bNotLastFrame)
639 gmx_bcast(sizeof(*fr), fr, cr);
643 *bNotLastFrame = (fr->natoms >= 0);
647 void set_state_entries(t_state *state, const t_inputrec *ir)
649 /* The entries in the state in the tpx file might not correspond
650 * with what is needed, so we correct this here.
653 if (ir->efep != efepNO || ir->bExpanded)
655 state->flags |= (1<<estLAMBDA);
656 state->flags |= (1<<estFEPSTATE);
658 state->flags |= (1<<estX);
659 if (state->lambda == NULL)
661 snew(state->lambda, efptNR);
663 if (state->x == NULL)
665 /* We need to allocate one element extra, since we might use
666 * (unaligned) 4-wide SIMD loads to access rvec entries.
668 snew(state->x, state->nalloc + 1);
670 if (EI_DYNAMICS(ir->eI))
672 state->flags |= (1<<estV);
673 if (state->v == NULL)
675 snew(state->v, state->nalloc + 1);
680 state->flags |= (1<<estCGP);
681 if (state->cg_p == NULL)
683 /* cg_p is not stored in the tpx file, so we need to allocate it */
684 snew(state->cg_p, state->nalloc + 1);
689 if (ir->ePBC != epbcNONE)
691 state->flags |= (1<<estBOX);
692 if (inputrecPreserveShape(ir))
694 state->flags |= (1<<estBOX_REL);
696 if ((ir->epc == epcPARRINELLORAHMAN) || (ir->epc == epcMTTK))
698 state->flags |= (1<<estBOXV);
700 if (ir->epc != epcNO)
702 if (inputrecNptTrotter(ir) || (inputrecNphTrotter(ir)))
705 state->flags |= (1<<estNHPRES_XI);
706 state->flags |= (1<<estNHPRES_VXI);
707 state->flags |= (1<<estSVIR_PREV);
708 state->flags |= (1<<estFVIR_PREV);
709 state->flags |= (1<<estVETA);
710 state->flags |= (1<<estVOL0);
714 state->flags |= (1<<estPRES_PREV);
719 if (ir->etc == etcNOSEHOOVER)
721 state->flags |= (1<<estNH_XI);
722 state->flags |= (1<<estNH_VXI);
725 if (ir->etc == etcVRESCALE)
727 state->flags |= (1<<estTC_INT);
730 init_gtc_state(state, state->ngtc, state->nnhpres, ir->opts.nhchainlength); /* allocate the space for nose-hoover chains */
731 init_ekinstate(&state->ekinstate, ir);
732 snew(state->enerhist, 1);
733 init_energyhistory(state->enerhist);
734 init_df_history(&state->dfhist, ir->fepvals->n_lambda);
735 state->swapstate.eSwapCoords = ir->eSwapCoords;