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42 #include "gromacs/utility/cstringutil.h"
43 #include "gromacs/utility/smalloc.h"
46 #include "mtop_util.h"
50 #include "md_logging.h"
51 #include "md_support.h"
53 #include "gromacs/timing/wallcycle.h"
55 /* Is the signal in one simulation independent of other simulations? */
56 gmx_bool gs_simlocal[eglsNR] = { TRUE, FALSE, FALSE, TRUE };
58 /* check which of the multisim simulations has the shortest number of
59 steps and return that number of nsteps */
60 gmx_int64_t get_multisim_nsteps(const t_commrec *cr,
63 gmx_int64_t steps_out;
70 snew(buf, cr->ms->nsim);
72 buf[cr->ms->sim] = nsteps;
73 gmx_sumli_sim(cr->ms->nsim, buf, cr->ms);
76 for (s = 0; s < cr->ms->nsim; s++)
78 /* find the smallest positive number */
79 if (buf[s] >= 0 && ((steps_out < 0) || (buf[s] < steps_out)) )
86 /* if we're the limiting simulation, don't do anything */
87 if (steps_out >= 0 && steps_out < nsteps)
90 snprintf(strbuf, 255, "Will stop simulation %%d after %s steps (another simulation will end then).\n", "%"GMX_PRId64);
91 fprintf(stderr, strbuf, cr->ms->sim, steps_out);
94 /* broadcast to non-masters */
95 gmx_bcast(sizeof(gmx_int64_t), &steps_out, cr);
99 int multisim_min(const gmx_multisim_t *ms, int nmin, int n)
102 gmx_bool bPos, bEqual;
107 gmx_sumi_sim(ms->nsim, buf, ms);
110 for (s = 0; s < ms->nsim; s++)
112 bPos = bPos && (buf[s] > 0);
113 bEqual = bEqual && (buf[s] == buf[0]);
119 nmin = min(nmin, buf[0]);
123 /* Find the least common multiple */
124 for (d = 2; d < nmin; d++)
127 while (s < ms->nsim && d % buf[s] == 0)
133 /* We found the LCM and it is less than nmin */
145 int multisim_nstsimsync(const t_commrec *cr,
146 const t_inputrec *ir, int repl_ex_nst)
153 nmin = multisim_min(cr->ms, nmin, ir->nstlist);
154 nmin = multisim_min(cr->ms, nmin, ir->nstcalcenergy);
155 nmin = multisim_min(cr->ms, nmin, repl_ex_nst);
158 gmx_fatal(FARGS, "Can not find an appropriate interval for inter-simulation communication, since nstlist, nstcalcenergy and -replex are all <= 0");
160 /* Avoid inter-simulation communication at every (second) step */
167 gmx_bcast(sizeof(int), &nmin, cr);
172 void init_global_signals(globsig_t *gs, const t_commrec *cr,
173 const t_inputrec *ir, int repl_ex_nst)
179 gs->nstms = multisim_nstsimsync(cr, ir, repl_ex_nst);
182 fprintf(debug, "Syncing simulations for checkpointing and termination every %d steps\n", gs->nstms);
190 for (i = 0; i < eglsNR; i++)
197 void copy_coupling_state(t_state *statea, t_state *stateb,
198 gmx_ekindata_t *ekinda, gmx_ekindata_t *ekindb, t_grpopts* opts)
201 /* MRS note -- might be able to get rid of some of the arguments. Look over it when it's all debugged */
205 /* Make sure we have enough space for x and v */
206 if (statea->nalloc > stateb->nalloc)
208 stateb->nalloc = statea->nalloc;
209 srenew(stateb->x, stateb->nalloc);
210 srenew(stateb->v, stateb->nalloc);
213 stateb->natoms = statea->natoms;
214 stateb->ngtc = statea->ngtc;
215 stateb->nnhpres = statea->nnhpres;
216 stateb->veta = statea->veta;
219 copy_mat(ekinda->ekin, ekindb->ekin);
220 for (i = 0; i < stateb->ngtc; i++)
222 ekindb->tcstat[i].T = ekinda->tcstat[i].T;
223 ekindb->tcstat[i].Th = ekinda->tcstat[i].Th;
224 copy_mat(ekinda->tcstat[i].ekinh, ekindb->tcstat[i].ekinh);
225 copy_mat(ekinda->tcstat[i].ekinf, ekindb->tcstat[i].ekinf);
226 ekindb->tcstat[i].ekinscalef_nhc = ekinda->tcstat[i].ekinscalef_nhc;
227 ekindb->tcstat[i].ekinscaleh_nhc = ekinda->tcstat[i].ekinscaleh_nhc;
228 ekindb->tcstat[i].vscale_nhc = ekinda->tcstat[i].vscale_nhc;
231 copy_rvecn(statea->x, stateb->x, 0, stateb->natoms);
232 copy_rvecn(statea->v, stateb->v, 0, stateb->natoms);
233 copy_mat(statea->box, stateb->box);
234 copy_mat(statea->box_rel, stateb->box_rel);
235 copy_mat(statea->boxv, stateb->boxv);
237 for (i = 0; i < stateb->ngtc; i++)
239 nc = i*opts->nhchainlength;
240 for (j = 0; j < opts->nhchainlength; j++)
242 stateb->nosehoover_xi[nc+j] = statea->nosehoover_xi[nc+j];
243 stateb->nosehoover_vxi[nc+j] = statea->nosehoover_vxi[nc+j];
246 if (stateb->nhpres_xi != NULL)
248 for (i = 0; i < stateb->nnhpres; i++)
250 nc = i*opts->nhchainlength;
251 for (j = 0; j < opts->nhchainlength; j++)
253 stateb->nhpres_xi[nc+j] = statea->nhpres_xi[nc+j];
254 stateb->nhpres_vxi[nc+j] = statea->nhpres_vxi[nc+j];
260 real compute_conserved_from_auxiliary(t_inputrec *ir, t_state *state, t_extmass *MassQ)
270 quantity = NPT_energy(ir, state, MassQ);
273 quantity = vrescale_energy(&(ir->opts), state->therm_integral);
281 void compute_globals(FILE *fplog, gmx_global_stat_t gstat, t_commrec *cr, t_inputrec *ir,
282 t_forcerec *fr, gmx_ekindata_t *ekind,
283 t_state *state, t_state *state_global, t_mdatoms *mdatoms,
284 t_nrnb *nrnb, t_vcm *vcm, gmx_wallcycle_t wcycle,
285 gmx_enerdata_t *enerd, tensor force_vir, tensor shake_vir, tensor total_vir,
286 tensor pres, rvec mu_tot, gmx_constr_t constr,
287 globsig_t *gs, gmx_bool bInterSimGS,
288 matrix box, gmx_mtop_t *top_global,
289 gmx_bool *bSumEkinhOld, int flags)
293 tensor corr_vir, corr_pres;
294 gmx_bool bEner, bPres, bTemp, bVV;
295 gmx_bool bRerunMD, bStopCM, bGStat, bIterate,
296 bFirstIterate, bReadEkin, bEkinAveVel, bScaleEkin, bConstrain;
297 real ekin, temp, prescorr, enercorr, dvdlcorr, dvdl_ekin;
299 /* translate CGLO flags to gmx_booleans */
300 bRerunMD = flags & CGLO_RERUNMD;
301 bStopCM = flags & CGLO_STOPCM;
302 bGStat = flags & CGLO_GSTAT;
304 bReadEkin = (flags & CGLO_READEKIN);
305 bScaleEkin = (flags & CGLO_SCALEEKIN);
306 bEner = flags & CGLO_ENERGY;
307 bTemp = flags & CGLO_TEMPERATURE;
308 bPres = (flags & CGLO_PRESSURE);
309 bConstrain = (flags & CGLO_CONSTRAINT);
310 bIterate = (flags & CGLO_ITERATE);
311 bFirstIterate = (flags & CGLO_FIRSTITERATE);
313 /* we calculate a full state kinetic energy either with full-step velocity verlet
314 or half step where we need the pressure */
316 bEkinAveVel = (ir->eI == eiVV || (ir->eI == eiVVAK && bPres) || bReadEkin);
318 /* in initalization, it sums the shake virial in vv, and to
319 sums ekinh_old in leapfrog (or if we are calculating ekinh_old) for other reasons */
321 /* ########## Kinetic energy ############## */
325 /* Non-equilibrium MD: this is parallellized, but only does communication
326 * when there really is NEMD.
329 if (PAR(cr) && (ekind->bNEMD))
331 accumulate_u(cr, &(ir->opts), ekind);
336 restore_ekinstate_from_state(cr, ekind, &state_global->ekinstate);
341 calc_ke_part(state, &(ir->opts), mdatoms, ekind, nrnb, bEkinAveVel, bIterate);
347 /* Calculate center of mass velocity if necessary, also parallellized */
350 calc_vcm_grp(0, mdatoms->homenr, mdatoms,
351 state->x, state->v, vcm);
354 if (bTemp || bStopCM || bPres || bEner || bConstrain)
358 /* We will not sum ekinh_old,
359 * so signal that we still have to do it.
361 *bSumEkinhOld = TRUE;
368 for (i = 0; i < eglsNR; i++)
370 gs_buf[i] = gs->sig[i];
375 wallcycle_start(wcycle, ewcMoveE);
376 global_stat(fplog, gstat, cr, enerd, force_vir, shake_vir, mu_tot,
377 ir, ekind, constr, bStopCM ? vcm : NULL,
378 gs != NULL ? eglsNR : 0, gs_buf,
380 *bSumEkinhOld, flags);
381 wallcycle_stop(wcycle, ewcMoveE);
385 if (MULTISIM(cr) && bInterSimGS)
389 /* Communicate the signals between the simulations */
390 gmx_sum_sim(eglsNR, gs_buf, cr->ms);
392 /* Communicate the signals form the master to the others */
393 gmx_bcast(eglsNR*sizeof(gs_buf[0]), gs_buf, cr);
395 for (i = 0; i < eglsNR; i++)
397 if (bInterSimGS || gs_simlocal[i])
399 /* Set the communicated signal only when it is non-zero,
400 * since signals might not be processed at each MD step.
402 gsi = (gs_buf[i] >= 0 ?
403 (int)(gs_buf[i] + 0.5) :
404 (int)(gs_buf[i] - 0.5));
409 /* Turn off the local signal */
414 *bSumEkinhOld = FALSE;
418 if (!ekind->bNEMD && debug && bTemp && (vcm->nr > 0))
422 state->v, vcm->group_p[0],
423 mdatoms->massT, mdatoms->tmass, ekind->ekin);
426 /* Do center of mass motion removal */
429 check_cm_grp(fplog, vcm, ir, 1);
430 do_stopcm_grp(0, mdatoms->homenr, mdatoms->cVCM,
431 state->x, state->v, vcm);
432 inc_nrnb(nrnb, eNR_STOPCM, mdatoms->homenr);
437 /* Calculate the amplitude of the cosine velocity profile */
438 ekind->cosacc.vcos = ekind->cosacc.mvcos/mdatoms->tmass;
443 /* Sum the kinetic energies of the groups & calc temp */
444 /* compute full step kinetic energies if vv, or if vv-avek and we are computing the pressure with IR_NPT_TROTTER */
445 /* three maincase: VV with AveVel (md-vv), vv with AveEkin (md-vv-avek), leap with AveEkin (md).
446 Leap with AveVel is not supported; it's not clear that it will actually work.
447 bEkinAveVel: If TRUE, we simply multiply ekin by ekinscale to get a full step kinetic energy.
448 If FALSE, we average ekinh_old and ekinh*ekinscale_nhc to get an averaged half step kinetic energy.
449 bSaveEkinOld: If TRUE (in the case of iteration = bIterate is TRUE), we don't reset the ekinscale_nhc.
450 If FALSE, we go ahead and erase over it.
452 enerd->term[F_TEMP] = sum_ekin(&(ir->opts), ekind, &dvdl_ekin,
453 bEkinAveVel, bScaleEkin);
454 enerd->dvdl_lin[efptMASS] = (double) dvdl_ekin;
456 enerd->term[F_EKIN] = trace(ekind->ekin);
459 /* ########## Long range energy information ###### */
461 if (bEner || bPres || bConstrain)
463 calc_dispcorr(fplog, ir, fr, 0, top_global->natoms, box, state->lambda[efptVDW],
464 corr_pres, corr_vir, &prescorr, &enercorr, &dvdlcorr);
467 if (bEner && bFirstIterate)
469 enerd->term[F_DISPCORR] = enercorr;
470 enerd->term[F_EPOT] += enercorr;
471 enerd->term[F_DVDL_VDW] += dvdlcorr;
474 /* ########## Now pressure ############## */
475 if (bPres || bConstrain)
478 m_add(force_vir, shake_vir, total_vir);
480 /* Calculate pressure and apply LR correction if PPPM is used.
481 * Use the box from last timestep since we already called update().
484 enerd->term[F_PRES] = calc_pres(fr->ePBC, ir->nwall, box, ekind->ekin, total_vir, pres);
486 /* Calculate long range corrections to pressure and energy */
487 /* this adds to enerd->term[F_PRES] and enerd->term[F_ETOT],
488 and computes enerd->term[F_DISPCORR]. Also modifies the
489 total_vir and pres tesors */
491 m_add(total_vir, corr_vir, total_vir);
492 m_add(pres, corr_pres, pres);
493 enerd->term[F_PDISPCORR] = prescorr;
494 enerd->term[F_PRES] += prescorr;
498 void check_nst_param(FILE *fplog, t_commrec *cr,
499 const char *desc_nst, int nst,
500 const char *desc_p, int *p)
502 if (*p > 0 && *p % nst != 0)
504 /* Round up to the next multiple of nst */
505 *p = ((*p)/nst + 1)*nst;
506 md_print_warn(cr, fplog,
507 "NOTE: %s changes %s to %d\n", desc_nst, desc_p, *p);
511 void set_current_lambdas(gmx_int64_t step, t_lambda *fepvals, gmx_bool bRerunMD,
512 t_trxframe *rerun_fr, t_state *state_global, t_state *state, double lam0[])
513 /* find the current lambdas. If rerunning, we either read in a state, or a lambda value,
514 requiring different logic. */
517 int i, fep_state = 0;
520 if (rerun_fr->bLambda)
522 if (fepvals->delta_lambda == 0)
524 state_global->lambda[efptFEP] = rerun_fr->lambda;
525 for (i = 0; i < efptNR; i++)
529 state->lambda[i] = state_global->lambda[i];
535 /* find out between which two value of lambda we should be */
536 frac = (step*fepvals->delta_lambda);
537 fep_state = floor(frac*fepvals->n_lambda);
538 /* interpolate between this state and the next */
539 /* this assumes that the initial lambda corresponds to lambda==0, which is verified in grompp */
540 frac = (frac*fepvals->n_lambda)-fep_state;
541 for (i = 0; i < efptNR; i++)
543 state_global->lambda[i] = lam0[i] + (fepvals->all_lambda[i][fep_state]) +
544 frac*(fepvals->all_lambda[i][fep_state+1]-fepvals->all_lambda[i][fep_state]);
548 else if (rerun_fr->bFepState)
550 state_global->fep_state = rerun_fr->fep_state;
551 for (i = 0; i < efptNR; i++)
553 state_global->lambda[i] = fepvals->all_lambda[i][fep_state];
559 if (fepvals->delta_lambda != 0)
561 /* find out between which two value of lambda we should be */
562 frac = (step*fepvals->delta_lambda);
563 if (fepvals->n_lambda > 0)
565 fep_state = floor(frac*fepvals->n_lambda);
566 /* interpolate between this state and the next */
567 /* this assumes that the initial lambda corresponds to lambda==0, which is verified in grompp */
568 frac = (frac*fepvals->n_lambda)-fep_state;
569 for (i = 0; i < efptNR; i++)
571 state_global->lambda[i] = lam0[i] + (fepvals->all_lambda[i][fep_state]) +
572 frac*(fepvals->all_lambda[i][fep_state+1]-fepvals->all_lambda[i][fep_state]);
577 for (i = 0; i < efptNR; i++)
579 state_global->lambda[i] = lam0[i] + frac;
585 if (state->fep_state > 0)
587 state_global->fep_state = state->fep_state; /* state->fep is the one updated by bExpanded */
588 for (i = 0; i < efptNR; i++)
590 state_global->lambda[i] = fepvals->all_lambda[i][state_global->fep_state];
595 for (i = 0; i < efptNR; i++)
597 state->lambda[i] = state_global->lambda[i];
601 static void min_zero(int *n, int i)
603 if (i > 0 && (*n == 0 || i < *n))
609 static int lcd4(int i1, int i2, int i3, int i4)
620 gmx_incons("All 4 inputs for determininig nstglobalcomm are <= 0");
623 while (nst > 1 && ((i1 > 0 && i1 % nst != 0) ||
624 (i2 > 0 && i2 % nst != 0) ||
625 (i3 > 0 && i3 % nst != 0) ||
626 (i4 > 0 && i4 % nst != 0)))
634 int check_nstglobalcomm(FILE *fplog, t_commrec *cr,
635 int nstglobalcomm, t_inputrec *ir)
637 if (!EI_DYNAMICS(ir->eI))
642 if (nstglobalcomm == -1)
644 if (!(ir->nstcalcenergy > 0 ||
650 if (ir->nstenergy > 0 && ir->nstenergy < nstglobalcomm)
652 nstglobalcomm = ir->nstenergy;
657 /* Ensure that we do timely global communication for
658 * (possibly) each of the four following options.
660 nstglobalcomm = lcd4(ir->nstcalcenergy,
662 ir->etc != etcNO ? ir->nsttcouple : 0,
663 ir->epc != epcNO ? ir->nstpcouple : 0);
668 if (ir->nstlist > 0 &&
669 nstglobalcomm > ir->nstlist && nstglobalcomm % ir->nstlist != 0)
671 nstglobalcomm = (nstglobalcomm / ir->nstlist)*ir->nstlist;
672 md_print_warn(cr, fplog, "WARNING: nstglobalcomm is larger than nstlist, but not a multiple, setting it to %d\n", nstglobalcomm);
674 if (ir->nstcalcenergy > 0)
676 check_nst_param(fplog, cr, "-gcom", nstglobalcomm,
677 "nstcalcenergy", &ir->nstcalcenergy);
679 if (ir->etc != etcNO && ir->nsttcouple > 0)
681 check_nst_param(fplog, cr, "-gcom", nstglobalcomm,
682 "nsttcouple", &ir->nsttcouple);
684 if (ir->epc != epcNO && ir->nstpcouple > 0)
686 check_nst_param(fplog, cr, "-gcom", nstglobalcomm,
687 "nstpcouple", &ir->nstpcouple);
690 check_nst_param(fplog, cr, "-gcom", nstglobalcomm,
691 "nstenergy", &ir->nstenergy);
693 check_nst_param(fplog, cr, "-gcom", nstglobalcomm,
694 "nstlog", &ir->nstlog);
697 if (ir->comm_mode != ecmNO && ir->nstcomm < nstglobalcomm)
699 md_print_warn(cr, fplog, "WARNING: Changing nstcomm from %d to %d\n",
700 ir->nstcomm, nstglobalcomm);
701 ir->nstcomm = nstglobalcomm;
704 return nstglobalcomm;
707 void check_ir_old_tpx_versions(t_commrec *cr, FILE *fplog,
708 t_inputrec *ir, gmx_mtop_t *mtop)
710 /* Check required for old tpx files */
711 if (IR_TWINRANGE(*ir) && ir->nstlist > 1 &&
712 ir->nstcalcenergy % ir->nstlist != 0)
714 md_print_warn(cr, fplog, "Old tpr file with twin-range settings: modifying energy calculation and/or T/P-coupling frequencies\n");
716 if (gmx_mtop_ftype_count(mtop, F_CONSTR) +
717 gmx_mtop_ftype_count(mtop, F_CONSTRNC) > 0 &&
718 ir->eConstrAlg == econtSHAKE)
720 md_print_warn(cr, fplog, "With twin-range cut-off's and SHAKE the virial and pressure are incorrect\n");
721 if (ir->epc != epcNO)
723 gmx_fatal(FARGS, "Can not do pressure coupling with twin-range cut-off's and SHAKE");
726 check_nst_param(fplog, cr, "nstlist", ir->nstlist,
727 "nstcalcenergy", &ir->nstcalcenergy);
728 if (ir->epc != epcNO)
730 check_nst_param(fplog, cr, "nstlist", ir->nstlist,
731 "nstpcouple", &ir->nstpcouple);
733 check_nst_param(fplog, cr, "nstcalcenergy", ir->nstcalcenergy,
734 "nstenergy", &ir->nstenergy);
735 check_nst_param(fplog, cr, "nstcalcenergy", ir->nstcalcenergy,
736 "nstlog", &ir->nstlog);
737 if (ir->efep != efepNO)
739 check_nst_param(fplog, cr, "nstcalcenergy", ir->nstcalcenergy,
740 "nstdhdl", &ir->fepvals->nstdhdl);
745 void rerun_parallel_comm(t_commrec *cr, t_trxframe *fr,
746 gmx_bool *bNotLastFrame)
751 bAlloc = (fr->natoms == 0);
753 if (MASTER(cr) && !*bNotLastFrame)
759 gmx_bcast(sizeof(*fr), fr, cr);
763 *bNotLastFrame = (fr->natoms >= 0);