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34 * Gallium Rubidium Oxygen Manganese Argon Carbon Silicon
45 #include "mtop_util.h"
46 #include "gmx_wallcycle.h"
50 /* Is the signal in one simulation independent of other simulations? */
51 gmx_bool gs_simlocal[eglsNR] = { TRUE, FALSE, FALSE, TRUE };
53 /* check which of the multisim simulations has the shortest number of
54 steps and return that number of nsteps */
55 gmx_large_int_t get_multisim_nsteps(const t_commrec *cr,
56 gmx_large_int_t nsteps)
58 gmx_large_int_t steps_out;
65 snew(buf,cr->ms->nsim);
67 buf[cr->ms->sim] = nsteps;
68 gmx_sumli_sim(cr->ms->nsim, buf, cr->ms);
71 for(s=0; s<cr->ms->nsim; s++)
73 /* find the smallest positive number */
74 if (buf[s]>= 0 && ((steps_out < 0) || (buf[s]<steps_out)) )
81 /* if we're the limiting simulation, don't do anything */
82 if (steps_out>=0 && steps_out<nsteps)
85 snprintf(strbuf, 255, "Will stop simulation %%d after %s steps (another simulation will end then).\n", gmx_large_int_pfmt);
86 fprintf(stderr, strbuf, cr->ms->sim, steps_out);
89 /* broadcast to non-masters */
90 gmx_bcast(sizeof(gmx_large_int_t), &steps_out, cr);
94 int multisim_min(const gmx_multisim_t *ms,int nmin,int n)
102 gmx_sumi_sim(ms->nsim,buf,ms);
105 for(s=0; s<ms->nsim; s++)
107 bPos = bPos && (buf[s] > 0);
108 bEqual = bEqual && (buf[s] == buf[0]);
114 nmin = min(nmin,buf[0]);
118 /* Find the least common multiple */
119 for(d=2; d<nmin; d++)
122 while (s < ms->nsim && d % buf[s] == 0)
128 /* We found the LCM and it is less than nmin */
140 int multisim_nstsimsync(const t_commrec *cr,
141 const t_inputrec *ir,int repl_ex_nst)
148 nmin = multisim_min(cr->ms,nmin,ir->nstlist);
149 nmin = multisim_min(cr->ms,nmin,ir->nstcalcenergy);
150 nmin = multisim_min(cr->ms,nmin,repl_ex_nst);
153 gmx_fatal(FARGS,"Can not find an appropriate interval for inter-simulation communication, since nstlist, nstcalcenergy and -replex are all <= 0");
155 /* Avoid inter-simulation communication at every (second) step */
162 gmx_bcast(sizeof(int),&nmin,cr);
167 void init_global_signals(globsig_t *gs,const t_commrec *cr,
168 const t_inputrec *ir,int repl_ex_nst)
174 gs->nstms = multisim_nstsimsync(cr,ir,repl_ex_nst);
177 fprintf(debug,"Syncing simulations for checkpointing and termination every %d steps\n",gs->nstms);
185 for(i=0; i<eglsNR; i++)
192 void copy_coupling_state(t_state *statea,t_state *stateb,
193 gmx_ekindata_t *ekinda,gmx_ekindata_t *ekindb, t_grpopts* opts)
196 /* MRS note -- might be able to get rid of some of the arguments. Look over it when it's all debugged */
200 /* Make sure we have enough space for x and v */
201 if (statea->nalloc > stateb->nalloc)
203 stateb->nalloc = statea->nalloc;
204 srenew(stateb->x,stateb->nalloc);
205 srenew(stateb->v,stateb->nalloc);
208 stateb->natoms = statea->natoms;
209 stateb->ngtc = statea->ngtc;
210 stateb->nnhpres = statea->nnhpres;
211 stateb->veta = statea->veta;
214 copy_mat(ekinda->ekin,ekindb->ekin);
215 for (i=0; i<stateb->ngtc; i++)
217 ekindb->tcstat[i].T = ekinda->tcstat[i].T;
218 ekindb->tcstat[i].Th = ekinda->tcstat[i].Th;
219 copy_mat(ekinda->tcstat[i].ekinh,ekindb->tcstat[i].ekinh);
220 copy_mat(ekinda->tcstat[i].ekinf,ekindb->tcstat[i].ekinf);
221 ekindb->tcstat[i].ekinscalef_nhc = ekinda->tcstat[i].ekinscalef_nhc;
222 ekindb->tcstat[i].ekinscaleh_nhc = ekinda->tcstat[i].ekinscaleh_nhc;
223 ekindb->tcstat[i].vscale_nhc = ekinda->tcstat[i].vscale_nhc;
226 copy_rvecn(statea->x,stateb->x,0,stateb->natoms);
227 copy_rvecn(statea->v,stateb->v,0,stateb->natoms);
228 copy_mat(statea->box,stateb->box);
229 copy_mat(statea->box_rel,stateb->box_rel);
230 copy_mat(statea->boxv,stateb->boxv);
232 for (i = 0; i<stateb->ngtc; i++)
234 nc = i*opts->nhchainlength;
235 for (j=0; j<opts->nhchainlength; j++)
237 stateb->nosehoover_xi[nc+j] = statea->nosehoover_xi[nc+j];
238 stateb->nosehoover_vxi[nc+j] = statea->nosehoover_vxi[nc+j];
241 if (stateb->nhpres_xi != NULL)
243 for (i = 0; i<stateb->nnhpres; i++)
245 nc = i*opts->nhchainlength;
246 for (j=0; j<opts->nhchainlength; j++)
248 stateb->nhpres_xi[nc+j] = statea->nhpres_xi[nc+j];
249 stateb->nhpres_vxi[nc+j] = statea->nhpres_vxi[nc+j];
255 real compute_conserved_from_auxiliary(t_inputrec *ir, t_state *state, t_extmass *MassQ)
265 quantity = NPT_energy(ir,state,MassQ);
268 quantity = vrescale_energy(&(ir->opts),state->therm_integral);
276 void compute_globals(FILE *fplog, gmx_global_stat_t gstat, t_commrec *cr, t_inputrec *ir,
277 t_forcerec *fr, gmx_ekindata_t *ekind,
278 t_state *state, t_state *state_global, t_mdatoms *mdatoms,
279 t_nrnb *nrnb, t_vcm *vcm, gmx_wallcycle_t wcycle,
280 gmx_enerdata_t *enerd,tensor force_vir, tensor shake_vir, tensor total_vir,
281 tensor pres, rvec mu_tot, gmx_constr_t constr,
282 globsig_t *gs,gmx_bool bInterSimGS,
283 matrix box, gmx_mtop_t *top_global, real *pcurr,
284 int natoms, gmx_bool *bSumEkinhOld, int flags)
288 tensor corr_vir,corr_pres,shakeall_vir;
289 gmx_bool bEner,bPres,bTemp, bVV;
290 gmx_bool bRerunMD, bStopCM, bGStat, bIterate,
291 bFirstIterate,bReadEkin,bEkinAveVel,bScaleEkin, bConstrain;
292 real ekin,temp,prescorr,enercorr,dvdlcorr;
294 /* translate CGLO flags to gmx_booleans */
295 bRerunMD = flags & CGLO_RERUNMD;
296 bStopCM = flags & CGLO_STOPCM;
297 bGStat = flags & CGLO_GSTAT;
299 bReadEkin = (flags & CGLO_READEKIN);
300 bScaleEkin = (flags & CGLO_SCALEEKIN);
301 bEner = flags & CGLO_ENERGY;
302 bTemp = flags & CGLO_TEMPERATURE;
303 bPres = (flags & CGLO_PRESSURE);
304 bConstrain = (flags & CGLO_CONSTRAINT);
305 bIterate = (flags & CGLO_ITERATE);
306 bFirstIterate = (flags & CGLO_FIRSTITERATE);
308 /* we calculate a full state kinetic energy either with full-step velocity verlet
309 or half step where we need the pressure */
311 bEkinAveVel = (ir->eI==eiVV || (ir->eI==eiVVAK && bPres) || bReadEkin);
313 /* in initalization, it sums the shake virial in vv, and to
314 sums ekinh_old in leapfrog (or if we are calculating ekinh_old) for other reasons */
316 /* ########## Kinetic energy ############## */
320 /* Non-equilibrium MD: this is parallellized, but only does communication
321 * when there really is NEMD.
324 if (PAR(cr) && (ekind->bNEMD))
326 accumulate_u(cr,&(ir->opts),ekind);
331 restore_ekinstate_from_state(cr,ekind,&state_global->ekinstate);
336 calc_ke_part(state,&(ir->opts),mdatoms,ekind,nrnb,bEkinAveVel,bIterate);
342 /* Calculate center of mass velocity if necessary, also parallellized */
345 calc_vcm_grp(fplog,mdatoms->start,mdatoms->homenr,mdatoms,
346 state->x,state->v,vcm);
349 if (bTemp || bStopCM || bPres || bEner || bConstrain)
353 /* We will not sum ekinh_old,
354 * so signal that we still have to do it.
356 *bSumEkinhOld = TRUE;
363 for(i=0; i<eglsNR; i++)
365 gs_buf[i] = gs->sig[i];
370 wallcycle_start(wcycle,ewcMoveE);
371 GMX_MPE_LOG(ev_global_stat_start);
372 global_stat(fplog,gstat,cr,enerd,force_vir,shake_vir,mu_tot,
373 ir,ekind,constr,bStopCM ? vcm : NULL,
374 gs != NULL ? eglsNR : 0,gs_buf,
376 *bSumEkinhOld,flags);
377 GMX_MPE_LOG(ev_global_stat_finish);
378 wallcycle_stop(wcycle,ewcMoveE);
382 if (MULTISIM(cr) && bInterSimGS)
386 /* Communicate the signals between the simulations */
387 gmx_sum_sim(eglsNR,gs_buf,cr->ms);
389 /* Communicate the signals form the master to the others */
390 gmx_bcast(eglsNR*sizeof(gs_buf[0]),gs_buf,cr);
392 for(i=0; i<eglsNR; i++)
394 if (bInterSimGS || gs_simlocal[i])
396 /* Set the communicated signal only when it is non-zero,
397 * since signals might not be processed at each MD step.
399 gsi = (gs_buf[i] >= 0 ?
400 (int)(gs_buf[i] + 0.5) :
401 (int)(gs_buf[i] - 0.5));
406 /* Turn off the local signal */
411 *bSumEkinhOld = FALSE;
415 if (!ekind->bNEMD && debug && bTemp && (vcm->nr > 0))
418 mdatoms->start,mdatoms->start+mdatoms->homenr,
419 state->v,vcm->group_p[0],
420 mdatoms->massT,mdatoms->tmass,ekind->ekin);
423 /* Do center of mass motion removal */
426 check_cm_grp(fplog,vcm,ir,1);
427 do_stopcm_grp(fplog,mdatoms->start,mdatoms->homenr,mdatoms->cVCM,
428 state->x,state->v,vcm);
429 inc_nrnb(nrnb,eNR_STOPCM,mdatoms->homenr);
434 /* Calculate the amplitude of the cosine velocity profile */
435 ekind->cosacc.vcos = ekind->cosacc.mvcos/mdatoms->tmass;
440 /* Sum the kinetic energies of the groups & calc temp */
441 /* compute full step kinetic energies if vv, or if vv-avek and we are computing the pressure with IR_NPT_TROTTER */
442 /* three maincase: VV with AveVel (md-vv), vv with AveEkin (md-vv-avek), leap with AveEkin (md).
443 Leap with AveVel is not supported; it's not clear that it will actually work.
444 bEkinAveVel: If TRUE, we simply multiply ekin by ekinscale to get a full step kinetic energy.
445 If FALSE, we average ekinh_old and ekinh*ekinscale_nhc to get an averaged half step kinetic energy.
446 bSaveEkinOld: If TRUE (in the case of iteration = bIterate is TRUE), we don't reset the ekinscale_nhc.
447 If FALSE, we go ahead and erase over it.
449 enerd->term[F_TEMP] = sum_ekin(&(ir->opts),ekind,&(enerd->term[F_DKDL]),
450 bEkinAveVel,bIterate,bScaleEkin);
452 enerd->term[F_EKIN] = trace(ekind->ekin);
455 /* ########## Long range energy information ###### */
457 if (bEner || bPres || bConstrain)
459 calc_dispcorr(fplog,ir,fr,0,top_global->natoms,box,state->lambda,
460 corr_pres,corr_vir,&prescorr,&enercorr,&dvdlcorr);
463 if (bEner && bFirstIterate)
465 enerd->term[F_DISPCORR] = enercorr;
466 enerd->term[F_EPOT] += enercorr;
467 enerd->term[F_DVDL] += dvdlcorr;
468 if (fr->efep != efepNO) {
469 enerd->dvdl_lin += dvdlcorr;
473 /* ########## Now pressure ############## */
474 if (bPres || bConstrain)
477 m_add(force_vir,shake_vir,total_vir);
479 /* Calculate pressure and apply LR correction if PPPM is used.
480 * Use the box from last timestep since we already called update().
483 enerd->term[F_PRES] = calc_pres(fr->ePBC,ir->nwall,box,ekind->ekin,total_vir,pres);
485 /* Calculate long range corrections to pressure and energy */
486 /* this adds to enerd->term[F_PRES] and enerd->term[F_ETOT],
487 and computes enerd->term[F_DISPCORR]. Also modifies the
488 total_vir and pres tesors */
490 m_add(total_vir,corr_vir,total_vir);
491 m_add(pres,corr_pres,pres);
492 enerd->term[F_PDISPCORR] = prescorr;
493 enerd->term[F_PRES] += prescorr;
494 *pcurr = enerd->term[F_PRES];
495 /* calculate temperature using virial */
496 enerd->term[F_VTEMP] = calc_temp(trace(total_vir),ir->opts.nrdf[0]);
501 void check_nst_param(FILE *fplog,t_commrec *cr,
502 const char *desc_nst,int nst,
503 const char *desc_p,int *p)
507 if (*p > 0 && *p % nst != 0)
509 /* Round up to the next multiple of nst */
510 *p = ((*p)/nst + 1)*nst;
511 sprintf(buf,"NOTE: %s changes %s to %d\n",desc_nst,desc_p,*p);
512 md_print_warning(cr,fplog,buf);
516 void reset_all_counters(FILE *fplog,t_commrec *cr,
517 gmx_large_int_t step,
518 gmx_large_int_t *step_rel,t_inputrec *ir,
519 gmx_wallcycle_t wcycle,t_nrnb *nrnb,
520 gmx_runtime_t *runtime)
522 char buf[STRLEN],sbuf[STEPSTRSIZE];
524 /* Reset all the counters related to performance over the run */
525 sprintf(buf,"Step %s: resetting all time and cycle counters\n",
526 gmx_step_str(step,sbuf));
527 md_print_warning(cr,fplog,buf);
529 wallcycle_stop(wcycle,ewcRUN);
530 wallcycle_reset_all(wcycle);
531 if (DOMAINDECOMP(cr))
533 reset_dd_statistics_counters(cr->dd);
536 ir->init_step += *step_rel;
537 ir->nsteps -= *step_rel;
539 wallcycle_start(wcycle,ewcRUN);
540 runtime_start(runtime);
541 print_date_and_time(fplog,cr->nodeid,"Restarted time",runtime);
544 void min_zero(int *n,int i)
546 if (i > 0 && (*n == 0 || i < *n))
552 int lcd4(int i1,int i2,int i3,int i4)
563 gmx_incons("All 4 inputs for determininig nstglobalcomm are <= 0");
566 while (nst > 1 && ((i1 > 0 && i1 % nst != 0) ||
567 (i2 > 0 && i2 % nst != 0) ||
568 (i3 > 0 && i3 % nst != 0) ||
569 (i4 > 0 && i4 % nst != 0)))
577 int check_nstglobalcomm(FILE *fplog,t_commrec *cr,
578 int nstglobalcomm,t_inputrec *ir)
582 if (!EI_DYNAMICS(ir->eI))
587 if (nstglobalcomm == -1)
589 if (!(ir->nstcalcenergy > 0 ||
595 if (ir->nstenergy > 0 && ir->nstenergy < nstglobalcomm)
597 nstglobalcomm = ir->nstenergy;
602 /* Ensure that we do timely global communication for
603 * (possibly) each of the four following options.
605 nstglobalcomm = lcd4(ir->nstcalcenergy,
607 ir->etc != etcNO ? ir->nsttcouple : 0,
608 ir->epc != epcNO ? ir->nstpcouple : 0);
613 if (ir->nstlist > 0 &&
614 nstglobalcomm > ir->nstlist && nstglobalcomm % ir->nstlist != 0)
616 nstglobalcomm = (nstglobalcomm / ir->nstlist)*ir->nstlist;
617 sprintf(buf,"WARNING: nstglobalcomm is larger than nstlist, but not a multiple, setting it to %d\n",nstglobalcomm);
618 md_print_warning(cr,fplog,buf);
620 if (ir->nstcalcenergy > 0)
622 check_nst_param(fplog,cr,"-gcom",nstglobalcomm,
623 "nstcalcenergy",&ir->nstcalcenergy);
625 if (ir->etc != etcNO && ir->nsttcouple > 0)
627 check_nst_param(fplog,cr,"-gcom",nstglobalcomm,
628 "nsttcouple",&ir->nsttcouple);
630 if (ir->epc != epcNO && ir->nstpcouple > 0)
632 check_nst_param(fplog,cr,"-gcom",nstglobalcomm,
633 "nstpcouple",&ir->nstpcouple);
636 check_nst_param(fplog,cr,"-gcom",nstglobalcomm,
637 "nstenergy",&ir->nstenergy);
639 check_nst_param(fplog,cr,"-gcom",nstglobalcomm,
640 "nstlog",&ir->nstlog);
643 if (ir->comm_mode != ecmNO && ir->nstcomm < nstglobalcomm)
645 sprintf(buf,"WARNING: Changing nstcomm from %d to %d\n",
646 ir->nstcomm,nstglobalcomm);
647 md_print_warning(cr,fplog,buf);
648 ir->nstcomm = nstglobalcomm;
651 return nstglobalcomm;
654 void check_ir_old_tpx_versions(t_commrec *cr,FILE *fplog,
655 t_inputrec *ir,gmx_mtop_t *mtop)
657 /* Check required for old tpx files */
658 if (IR_TWINRANGE(*ir) && ir->nstlist > 1 &&
659 ir->nstcalcenergy % ir->nstlist != 0)
661 md_print_warning(cr,fplog,"Old tpr file with twin-range settings: modifying energy calculation and/or T/P-coupling frequencies");
663 if (gmx_mtop_ftype_count(mtop,F_CONSTR) +
664 gmx_mtop_ftype_count(mtop,F_CONSTRNC) > 0 &&
665 ir->eConstrAlg == econtSHAKE)
667 md_print_warning(cr,fplog,"With twin-range cut-off's and SHAKE the virial and pressure are incorrect");
668 if (ir->epc != epcNO)
670 gmx_fatal(FARGS,"Can not do pressure coupling with twin-range cut-off's and SHAKE");
673 check_nst_param(fplog,cr,"nstlist",ir->nstlist,
674 "nstcalcenergy",&ir->nstcalcenergy);
675 if (ir->epc != epcNO)
677 check_nst_param(fplog,cr,"nstlist",ir->nstlist,
678 "nstpcouple",&ir->nstpcouple);
680 check_nst_param(fplog,cr,"nstcalcenergy",ir->nstcalcenergy,
681 "nstenergy",&ir->nstenergy);
682 check_nst_param(fplog,cr,"nstcalcenergy",ir->nstcalcenergy,
683 "nstlog",&ir->nstlog);
684 if (ir->efep != efepNO)
686 check_nst_param(fplog,cr,"nstcalcenergy",ir->nstcalcenergy,
687 "nstdhdl",&ir->nstdhdl);
692 void rerun_parallel_comm(t_commrec *cr,t_trxframe *fr,
693 gmx_bool *bNotLastFrame)
698 bAlloc = (fr->natoms == 0);
700 if (MASTER(cr) && !*bNotLastFrame)
706 gmx_bcast(sizeof(*fr),fr,cr);
710 *bNotLastFrame = (fr->natoms >= 0);
712 if (*bNotLastFrame && PARTDECOMP(cr))
714 /* x and v are the only variable size quantities stored in trr
715 * that are required for rerun (f is not needed).
719 snew(fr->x,fr->natoms);
720 snew(fr->v,fr->natoms);
724 gmx_bcast(fr->natoms*sizeof(fr->x[0]),fr->x[0],cr);
728 gmx_bcast(fr->natoms*sizeof(fr->v[0]),fr->v[0],cr);
733 void md_print_warning(const t_commrec *cr,FILE *fplog,const char *buf)
737 fprintf(stderr,"\n%s\n",buf);
741 fprintf(fplog,"\n%s\n",buf);