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40 #include "md_support.h"
47 #include "gromacs/domdec/domdec.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/logger.h"
73 #include "gromacs/utility/smalloc.h"
74 #include "gromacs/utility/snprintf.h"
76 // TODO move this to multi-sim module
77 bool multisim_int_all_are_equal(const gmx_multisim_t *ms,
80 bool allValuesAreEqual = true;
83 GMX_RELEASE_ASSERT(ms, "Invalid use of multi-simulation pointer");
86 /* send our value to all other master ranks, receive all of theirs */
88 gmx_sumli_sim(ms->nsim, buf, ms);
90 for (int s = 0; s < ms->nsim; s++)
94 allValuesAreEqual = false;
101 return allValuesAreEqual;
104 int multisim_min(const gmx_multisim_t *ms, int nmin, int n)
107 gmx_bool bPos, bEqual;
112 gmx_sumi_sim(ms->nsim, buf, ms);
115 for (s = 0; s < ms->nsim; s++)
117 bPos = bPos && (buf[s] > 0);
118 bEqual = bEqual && (buf[s] == buf[0]);
124 nmin = std::min(nmin, buf[0]);
128 /* Find the least common multiple */
129 for (d = 2; d < nmin; d++)
132 while (s < ms->nsim && d % buf[s] == 0)
138 /* We found the LCM and it is less than nmin */
150 /* TODO Specialize this routine into init-time and loop-time versions?
151 e.g. bReadEkin is only true when restoring from checkpoint */
152 void compute_globals(FILE *fplog, gmx_global_stat *gstat, t_commrec *cr, t_inputrec *ir,
153 t_forcerec *fr, gmx_ekindata_t *ekind,
154 t_state *state, t_mdatoms *mdatoms,
155 t_nrnb *nrnb, t_vcm *vcm, gmx_wallcycle_t wcycle,
156 gmx_enerdata_t *enerd, tensor force_vir, tensor shake_vir, tensor total_vir,
157 tensor pres, rvec mu_tot, gmx::Constraints *constr,
158 gmx::SimulationSignaller *signalCoordinator,
159 matrix box, int *totalNumberOfBondedInteractions,
160 gmx_bool *bSumEkinhOld, int flags)
162 tensor corr_vir, corr_pres;
163 gmx_bool bEner, bPres, bTemp;
164 gmx_bool bStopCM, bGStat,
165 bReadEkin, bEkinAveVel, bScaleEkin, bConstrain;
166 real prescorr, enercorr, dvdlcorr, dvdl_ekin;
168 /* translate CGLO flags to gmx_booleans */
169 bStopCM = flags & CGLO_STOPCM;
170 bGStat = flags & CGLO_GSTAT;
171 bReadEkin = (flags & CGLO_READEKIN);
172 bScaleEkin = (flags & CGLO_SCALEEKIN);
173 bEner = flags & CGLO_ENERGY;
174 bTemp = flags & CGLO_TEMPERATURE;
175 bPres = (flags & CGLO_PRESSURE);
176 bConstrain = (flags & CGLO_CONSTRAINT);
178 /* we calculate a full state kinetic energy either with full-step velocity verlet
179 or half step where we need the pressure */
181 bEkinAveVel = (ir->eI == eiVV || (ir->eI == eiVVAK && bPres) || bReadEkin);
183 /* in initalization, it sums the shake virial in vv, and to
184 sums ekinh_old in leapfrog (or if we are calculating ekinh_old) for other reasons */
186 /* ########## Kinetic energy ############## */
190 /* Non-equilibrium MD: this is parallellized, but only does communication
191 * when there really is NEMD.
194 if (PAR(cr) && (ekind->bNEMD))
196 accumulate_u(cr, &(ir->opts), ekind);
200 calc_ke_part(state, &(ir->opts), mdatoms, ekind, nrnb, bEkinAveVel);
204 /* Calculate center of mass velocity if necessary, also parallellized */
207 calc_vcm_grp(0, mdatoms->homenr, mdatoms,
208 as_rvec_array(state->x.data()), as_rvec_array(state->v.data()), vcm);
211 if (bTemp || bStopCM || bPres || bEner || bConstrain)
215 /* We will not sum ekinh_old,
216 * so signal that we still have to do it.
218 *bSumEkinhOld = TRUE;
223 gmx::ArrayRef<real> signalBuffer = signalCoordinator->getCommunicationBuffer();
226 wallcycle_start(wcycle, ewcMoveE);
227 global_stat(gstat, cr, enerd, force_vir, shake_vir, mu_tot,
228 ir, ekind, constr, bStopCM ? vcm : nullptr,
229 signalBuffer.size(), signalBuffer.data(),
230 totalNumberOfBondedInteractions,
231 *bSumEkinhOld, flags);
232 wallcycle_stop(wcycle, ewcMoveE);
234 signalCoordinator->finalizeSignals();
235 *bSumEkinhOld = FALSE;
239 /* Do center of mass motion removal */
242 check_cm_grp(fplog, vcm, ir, 1);
243 /* At initialization, do not pass x with acceleration-correction mode
244 * to avoid (incorrect) correction of the initial coordinates.
246 rvec *xPtr = nullptr;
247 if (vcm->mode == ecmANGULAR || (vcm->mode == ecmLINEAR_ACCELERATION_CORRECTION && !(flags & CGLO_INITIALIZATION)))
249 xPtr = as_rvec_array(state->x.data());
251 do_stopcm_grp(mdatoms->homenr, mdatoms->cVCM,
252 xPtr, as_rvec_array(state->v.data()), *vcm);
253 inc_nrnb(nrnb, eNR_STOPCM, mdatoms->homenr);
258 /* Calculate the amplitude of the cosine velocity profile */
259 ekind->cosacc.vcos = ekind->cosacc.mvcos/mdatoms->tmass;
264 /* Sum the kinetic energies of the groups & calc temp */
265 /* compute full step kinetic energies if vv, or if vv-avek and we are computing the pressure with inputrecNptTrotter */
266 /* three maincase: VV with AveVel (md-vv), vv with AveEkin (md-vv-avek), leap with AveEkin (md).
267 Leap with AveVel is not supported; it's not clear that it will actually work.
268 bEkinAveVel: If TRUE, we simply multiply ekin by ekinscale to get a full step kinetic energy.
269 If FALSE, we average ekinh_old and ekinh*ekinscale_nhc to get an averaged half step kinetic energy.
271 enerd->term[F_TEMP] = sum_ekin(&(ir->opts), ekind, &dvdl_ekin,
272 bEkinAveVel, bScaleEkin);
273 enerd->dvdl_lin[efptMASS] = (double) dvdl_ekin;
275 enerd->term[F_EKIN] = trace(ekind->ekin);
278 /* ########## Long range energy information ###### */
280 if (bEner || bPres || bConstrain)
282 calc_dispcorr(ir, fr, box, state->lambda[efptVDW],
283 corr_pres, corr_vir, &prescorr, &enercorr, &dvdlcorr);
288 enerd->term[F_DISPCORR] = enercorr;
289 enerd->term[F_EPOT] += enercorr;
290 enerd->term[F_DVDL_VDW] += dvdlcorr;
293 /* ########## Now pressure ############## */
294 if (bPres || bConstrain)
297 m_add(force_vir, shake_vir, total_vir);
299 /* Calculate pressure and apply LR correction if PPPM is used.
300 * Use the box from last timestep since we already called update().
303 enerd->term[F_PRES] = calc_pres(fr->ePBC, ir->nwall, box, ekind->ekin, total_vir, pres);
305 /* Calculate long range corrections to pressure and energy */
306 /* this adds to enerd->term[F_PRES] and enerd->term[F_ETOT],
307 and computes enerd->term[F_DISPCORR]. Also modifies the
308 total_vir and pres tesors */
310 m_add(total_vir, corr_vir, total_vir);
311 m_add(pres, corr_pres, pres);
312 enerd->term[F_PDISPCORR] = prescorr;
313 enerd->term[F_PRES] += prescorr;
317 /* check whether an 'nst'-style parameter p is a multiple of nst, and
318 set it to be one if not, with a warning. */
319 static void check_nst_param(const gmx::MDLogger &mdlog,
320 const char *desc_nst, int nst,
321 const char *desc_p, int *p)
323 if (*p > 0 && *p % nst != 0)
325 /* Round up to the next multiple of nst */
326 *p = ((*p)/nst + 1)*nst;
327 GMX_LOG(mdlog.warning).asParagraph().appendTextFormatted(
328 "NOTE: %s changes %s to %d", desc_nst, desc_p, *p);
332 void setCurrentLambdasRerun(gmx_int64_t step, const t_lambda *fepvals,
333 const t_trxframe *rerun_fr, const double *lam0,
334 t_state *globalState)
336 GMX_RELEASE_ASSERT(globalState != nullptr, "setCurrentLambdasGlobalRerun should be called with a valid state object");
338 if (rerun_fr->bLambda)
340 if (fepvals->delta_lambda == 0)
342 globalState->lambda[efptFEP] = rerun_fr->lambda;
346 /* find out between which two value of lambda we should be */
347 real frac = step*fepvals->delta_lambda;
348 int fep_state = static_cast<int>(std::floor(frac*fepvals->n_lambda));
349 /* interpolate between this state and the next */
350 /* this assumes that the initial lambda corresponds to lambda==0, which is verified in grompp */
351 frac = frac*fepvals->n_lambda - fep_state;
352 for (int i = 0; i < efptNR; i++)
354 globalState->lambda[i] = lam0[i] + (fepvals->all_lambda[i][fep_state]) +
355 frac*(fepvals->all_lambda[i][fep_state+1] - fepvals->all_lambda[i][fep_state]);
359 else if (rerun_fr->bFepState)
361 globalState->fep_state = rerun_fr->fep_state;
362 for (int i = 0; i < efptNR; i++)
364 globalState->lambda[i] = fepvals->all_lambda[i][globalState->fep_state];
369 void setCurrentLambdasLocal(gmx_int64_t step, const t_lambda *fepvals,
370 const double *lam0, t_state *state)
371 /* find the current lambdas. If rerunning, we either read in a state, or a lambda value,
372 requiring different logic. */
374 if (fepvals->delta_lambda != 0)
376 /* find out between which two value of lambda we should be */
377 real frac = step*fepvals->delta_lambda;
378 if (fepvals->n_lambda > 0)
380 int fep_state = static_cast<int>(std::floor(frac*fepvals->n_lambda));
381 /* interpolate between this state and the next */
382 /* this assumes that the initial lambda corresponds to lambda==0, which is verified in grompp */
383 frac = frac*fepvals->n_lambda - fep_state;
384 for (int i = 0; i < efptNR; i++)
386 state->lambda[i] = lam0[i] + (fepvals->all_lambda[i][fep_state]) +
387 frac*(fepvals->all_lambda[i][fep_state + 1] - fepvals->all_lambda[i][fep_state]);
392 for (int i = 0; i < efptNR; i++)
394 state->lambda[i] = lam0[i] + frac;
400 /* if < 0, fep_state was never defined, and we should not set lambda from the state */
401 if (state->fep_state > -1)
403 for (int i = 0; i < efptNR; i++)
405 state->lambda[i] = fepvals->all_lambda[i][state->fep_state];
411 static void min_zero(int *n, int i)
413 if (i > 0 && (*n == 0 || i < *n))
419 static int lcd4(int i1, int i2, int i3, int i4)
430 gmx_incons("All 4 inputs for determining nstglobalcomm are <= 0");
433 while (nst > 1 && ((i1 > 0 && i1 % nst != 0) ||
434 (i2 > 0 && i2 % nst != 0) ||
435 (i3 > 0 && i3 % nst != 0) ||
436 (i4 > 0 && i4 % nst != 0)))
444 int check_nstglobalcomm(const gmx::MDLogger &mdlog, int nstglobalcomm, t_inputrec *ir)
446 if (!EI_DYNAMICS(ir->eI))
451 if (nstglobalcomm == -1)
453 // Set up the default behaviour
454 if (!(ir->nstcalcenergy > 0 ||
459 /* The user didn't choose the period for anything
460 important, so we just make sure we can send signals and
461 write output suitably. */
463 if (ir->nstenergy > 0 && ir->nstenergy < nstglobalcomm)
465 nstglobalcomm = ir->nstenergy;
470 /* The user has made a choice (perhaps implicitly), so we
471 * ensure that we do timely intra-simulation communication
472 * for (possibly) each of the four parts that care.
474 * TODO Does the Verlet scheme (+ DD) need any
475 * communication at nstlist steps? Is the use of nstlist
476 * here a leftover of the twin-range scheme? Can we remove
477 * nstlist when we remove the group scheme?
479 nstglobalcomm = lcd4(ir->nstcalcenergy,
481 ir->etc != etcNO ? ir->nsttcouple : 0,
482 ir->epc != epcNO ? ir->nstpcouple : 0);
487 // Check that the user's choice of mdrun -gcom will work
488 if (ir->nstlist > 0 &&
489 nstglobalcomm > ir->nstlist && nstglobalcomm % ir->nstlist != 0)
491 nstglobalcomm = (nstglobalcomm / ir->nstlist)*ir->nstlist;
492 GMX_LOG(mdlog.warning).asParagraph().appendTextFormatted(
493 "WARNING: nstglobalcomm is larger than nstlist, but not a multiple, setting it to %d",
496 if (ir->nstcalcenergy > 0)
498 check_nst_param(mdlog, "-gcom", nstglobalcomm,
499 "nstcalcenergy", &ir->nstcalcenergy);
501 if (ir->etc != etcNO && ir->nsttcouple > 0)
503 check_nst_param(mdlog, "-gcom", nstglobalcomm,
504 "nsttcouple", &ir->nsttcouple);
506 if (ir->epc != epcNO && ir->nstpcouple > 0)
508 check_nst_param(mdlog, "-gcom", nstglobalcomm,
509 "nstpcouple", &ir->nstpcouple);
512 check_nst_param(mdlog, "-gcom", nstglobalcomm,
513 "nstenergy", &ir->nstenergy);
515 check_nst_param(mdlog, "-gcom", nstglobalcomm,
516 "nstlog", &ir->nstlog);
519 if (ir->comm_mode != ecmNO && ir->nstcomm < nstglobalcomm)
521 GMX_LOG(mdlog.warning).asParagraph().appendTextFormatted(
522 "WARNING: Changing nstcomm from %d to %d",
523 ir->nstcomm, nstglobalcomm);
524 ir->nstcomm = nstglobalcomm;
527 GMX_LOG(mdlog.info).appendTextFormatted(
528 "Intra-simulation communication will occur every %d steps.\n", nstglobalcomm);
529 return nstglobalcomm;
532 void rerun_parallel_comm(t_commrec *cr, t_trxframe *fr,
537 if (MASTER(cr) && *bLastStep)
543 gmx_bcast(sizeof(*fr), fr, cr);
547 *bLastStep = (fr->natoms < 0);
551 // TODO Most of this logic seems to belong in the respective modules
552 void set_state_entries(t_state *state, const t_inputrec *ir)
554 /* The entries in the state in the tpx file might not correspond
555 * with what is needed, so we correct this here.
558 if (ir->efep != efepNO || ir->bExpanded)
560 state->flags |= (1<<estLAMBDA);
561 state->flags |= (1<<estFEPSTATE);
563 state->flags |= (1<<estX);
564 GMX_RELEASE_ASSERT(state->x.size() >= static_cast<unsigned int>(state->natoms), "We should start a run with an initialized state->x");
565 if (EI_DYNAMICS(ir->eI))
567 state->flags |= (1<<estV);
571 if (ir->ePBC != epbcNONE)
573 state->flags |= (1<<estBOX);
574 if (inputrecPreserveShape(ir))
576 state->flags |= (1<<estBOX_REL);
578 if ((ir->epc == epcPARRINELLORAHMAN) || (ir->epc == epcMTTK))
580 state->flags |= (1<<estBOXV);
581 state->flags |= (1<<estPRES_PREV);
583 if (inputrecNptTrotter(ir) || (inputrecNphTrotter(ir)))
586 state->flags |= (1<<estNHPRES_XI);
587 state->flags |= (1<<estNHPRES_VXI);
588 state->flags |= (1<<estSVIR_PREV);
589 state->flags |= (1<<estFVIR_PREV);
590 state->flags |= (1<<estVETA);
591 state->flags |= (1<<estVOL0);
593 if (ir->epc == epcBERENDSEN)
595 state->flags |= (1<<estBAROS_INT);
599 if (ir->etc == etcNOSEHOOVER)
601 state->flags |= (1<<estNH_XI);
602 state->flags |= (1<<estNH_VXI);
605 if (ir->etc == etcVRESCALE || ir->etc == etcBERENDSEN)
607 state->flags |= (1<<estTHERM_INT);
610 init_gtc_state(state, state->ngtc, state->nnhpres, ir->opts.nhchainlength); /* allocate the space for nose-hoover chains */
611 init_ekinstate(&state->ekinstate, ir);
615 snew(state->dfhist, 1);
616 init_df_history(state->dfhist, ir->fepvals->n_lambda);