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34 * Gallium Rubidium Oxygen Manganese Argon Carbon Silicon
40 #if ((defined WIN32 || defined _WIN32 || defined WIN64 || defined _WIN64) && !defined __CYGWIN__ && !defined __CYGWIN32__)
50 #include "mtop_util.h"
51 #include "gmx_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_large_int_t get_multisim_nsteps(const t_commrec *cr,
61 gmx_large_int_t nsteps)
63 gmx_large_int_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_large_int_pfmt);
91 fprintf(stderr, strbuf, cr->ms->sim, steps_out);
94 /* broadcast to non-masters */
95 gmx_bcast(sizeof(gmx_large_int_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, real *pcurr,
289 int natoms, gmx_bool *bSumEkinhOld, int flags)
293 tensor corr_vir,corr_pres,shakeall_vir;
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;
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);
346 /* Calculate center of mass velocity if necessary, also parallellized */
347 if (bStopCM && !bRerunMD && bEner)
349 calc_vcm_grp(fplog,mdatoms->start,mdatoms->homenr,mdatoms,
350 state->x,state->v,vcm);
354 if (bTemp || 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,
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))
421 mdatoms->start,mdatoms->start+mdatoms->homenr,
422 state->v,vcm->group_p[0],
423 mdatoms->massT,mdatoms->tmass,ekind->ekin);
427 /* Do center of mass motion removal */
428 if (bStopCM && !bRerunMD) /* is this correct? Does it get called too often with this logic? */
430 check_cm_grp(fplog,vcm,ir,1);
431 do_stopcm_grp(fplog,mdatoms->start,mdatoms->homenr,mdatoms->cVCM,
432 state->x,state->v,vcm);
433 inc_nrnb(nrnb,eNR_STOPCM,mdatoms->homenr);
436 /* Calculate the amplitude of the cosine velocity profile */
437 ekind->cosacc.vcos = ekind->cosacc.mvcos/mdatoms->tmass;
442 /* Sum the kinetic energies of the groups & calc temp */
443 /* compute full step kinetic energies if vv, or if vv-avek and we are computing the pressure with IR_NPT_TROTTER */
444 /* three maincase: VV with AveVel (md-vv), vv with AveEkin (md-vv-avek), leap with AveEkin (md).
445 Leap with AveVel is not supported; it's not clear that it will actually work.
446 bEkinAveVel: If TRUE, we simply multiply ekin by ekinscale to get a full step kinetic energy.
447 If FALSE, we average ekinh_old and ekinh*ekinscale_nhc to get an averaged half step kinetic energy.
448 bSaveEkinOld: If TRUE (in the case of iteration = bIterate is TRUE), we don't reset the ekinscale_nhc.
449 If FALSE, we go ahead and erase over it.
451 enerd->term[F_TEMP] = sum_ekin(&(ir->opts),ekind,&(enerd->term[F_DKDL]),
452 bEkinAveVel,bIterate,bScaleEkin);
454 enerd->term[F_EKIN] = trace(ekind->ekin);
457 /* ########## Long range energy information ###### */
459 if (bEner || bPres || bConstrain)
461 calc_dispcorr(fplog,ir,fr,0,top_global->natoms,box,state->lambda,
462 corr_pres,corr_vir,&prescorr,&enercorr,&dvdlcorr);
465 if (bEner && bFirstIterate)
467 enerd->term[F_DISPCORR] = enercorr;
468 enerd->term[F_EPOT] += enercorr;
469 enerd->term[F_DVDL] += dvdlcorr;
470 if (fr->efep != efepNO) {
471 enerd->dvdl_lin += dvdlcorr;
475 /* ########## Now pressure ############## */
476 if (bPres || bConstrain)
479 m_add(force_vir,shake_vir,total_vir);
481 /* Calculate pressure and apply LR correction if PPPM is used.
482 * Use the box from last timestep since we already called update().
485 enerd->term[F_PRES] = calc_pres(fr->ePBC,ir->nwall,box,ekind->ekin,total_vir,pres,
486 (fr->eeltype==eelPPPM)?enerd->term[F_COUL_RECIP]:0.0);
488 /* Calculate long range corrections to pressure and energy */
489 /* this adds to enerd->term[F_PRES] and enerd->term[F_ETOT],
490 and computes enerd->term[F_DISPCORR]. Also modifies the
491 total_vir and pres tesors */
493 m_add(total_vir,corr_vir,total_vir);
494 m_add(pres,corr_pres,pres);
495 enerd->term[F_PDISPCORR] = prescorr;
496 enerd->term[F_PRES] += prescorr;
497 *pcurr = enerd->term[F_PRES];
498 /* calculate temperature using virial */
499 enerd->term[F_VTEMP] = calc_temp(trace(total_vir),ir->opts.nrdf[0]);
504 void check_nst_param(FILE *fplog,t_commrec *cr,
505 const char *desc_nst,int nst,
506 const char *desc_p,int *p)
510 if (*p > 0 && *p % nst != 0)
512 /* Round up to the next multiple of nst */
513 *p = ((*p)/nst + 1)*nst;
514 sprintf(buf,"NOTE: %s changes %s to %d\n",desc_nst,desc_p,*p);
515 md_print_warning(cr,fplog,buf);
519 void reset_all_counters(FILE *fplog,t_commrec *cr,
520 gmx_large_int_t step,
521 gmx_large_int_t *step_rel,t_inputrec *ir,
522 gmx_wallcycle_t wcycle,t_nrnb *nrnb,
523 gmx_runtime_t *runtime)
525 char buf[STRLEN],sbuf[STEPSTRSIZE];
527 /* Reset all the counters related to performance over the run */
528 sprintf(buf,"Step %s: resetting all time and cycle counters\n",
529 gmx_step_str(step,sbuf));
530 md_print_warning(cr,fplog,buf);
532 wallcycle_stop(wcycle,ewcRUN);
533 wallcycle_reset_all(wcycle);
534 if (DOMAINDECOMP(cr))
536 reset_dd_statistics_counters(cr->dd);
539 ir->init_step += *step_rel;
540 ir->nsteps -= *step_rel;
542 wallcycle_start(wcycle,ewcRUN);
543 runtime_start(runtime);
544 print_date_and_time(fplog,cr->nodeid,"Restarted time",runtime);
547 void min_zero(int *n,int i)
549 if (i > 0 && (*n == 0 || i < *n))
555 int lcd4(int i1,int i2,int i3,int i4)
566 gmx_incons("All 4 inputs for determininig nstglobalcomm are <= 0");
569 while (nst > 1 && ((i1 > 0 && i1 % nst != 0) ||
570 (i2 > 0 && i2 % nst != 0) ||
571 (i3 > 0 && i3 % nst != 0) ||
572 (i4 > 0 && i4 % nst != 0)))
580 int check_nstglobalcomm(FILE *fplog,t_commrec *cr,
581 int nstglobalcomm,t_inputrec *ir)
585 if (!EI_DYNAMICS(ir->eI))
590 if (nstglobalcomm == -1)
592 if (!(ir->nstcalcenergy > 0 ||
598 if (ir->nstenergy > 0 && ir->nstenergy < nstglobalcomm)
600 nstglobalcomm = ir->nstenergy;
605 /* Ensure that we do timely global communication for
606 * (possibly) each of the four following options.
608 nstglobalcomm = lcd4(ir->nstcalcenergy,
610 ir->etc != etcNO ? ir->nsttcouple : 0,
611 ir->epc != epcNO ? ir->nstpcouple : 0);
616 if (ir->nstlist > 0 &&
617 nstglobalcomm > ir->nstlist && nstglobalcomm % ir->nstlist != 0)
619 nstglobalcomm = (nstglobalcomm / ir->nstlist)*ir->nstlist;
620 sprintf(buf,"WARNING: nstglobalcomm is larger than nstlist, but not a multiple, setting it to %d\n",nstglobalcomm);
621 md_print_warning(cr,fplog,buf);
623 if (ir->nstcalcenergy > 0)
625 check_nst_param(fplog,cr,"-gcom",nstglobalcomm,
626 "nstcalcenergy",&ir->nstcalcenergy);
628 if (ir->etc != etcNO && ir->nsttcouple > 0)
630 check_nst_param(fplog,cr,"-gcom",nstglobalcomm,
631 "nsttcouple",&ir->nsttcouple);
633 if (ir->epc != epcNO && ir->nstpcouple > 0)
635 check_nst_param(fplog,cr,"-gcom",nstglobalcomm,
636 "nstpcouple",&ir->nstpcouple);
639 check_nst_param(fplog,cr,"-gcom",nstglobalcomm,
640 "nstenergy",&ir->nstenergy);
642 check_nst_param(fplog,cr,"-gcom",nstglobalcomm,
643 "nstlog",&ir->nstlog);
646 if (ir->comm_mode != ecmNO && ir->nstcomm < nstglobalcomm)
648 sprintf(buf,"WARNING: Changing nstcomm from %d to %d\n",
649 ir->nstcomm,nstglobalcomm);
650 md_print_warning(cr,fplog,buf);
651 ir->nstcomm = nstglobalcomm;
654 return nstglobalcomm;
657 void check_ir_old_tpx_versions(t_commrec *cr,FILE *fplog,
658 t_inputrec *ir,gmx_mtop_t *mtop)
660 /* Check required for old tpx files */
661 if (IR_TWINRANGE(*ir) && ir->nstlist > 1 &&
662 ir->nstcalcenergy % ir->nstlist != 0)
664 md_print_warning(cr,fplog,"Old tpr file with twin-range settings: modifying energy calculation and/or T/P-coupling frequencies");
666 if (gmx_mtop_ftype_count(mtop,F_CONSTR) +
667 gmx_mtop_ftype_count(mtop,F_CONSTRNC) > 0 &&
668 ir->eConstrAlg == econtSHAKE)
670 md_print_warning(cr,fplog,"With twin-range cut-off's and SHAKE the virial and pressure are incorrect");
671 if (ir->epc != epcNO)
673 gmx_fatal(FARGS,"Can not do pressure coupling with twin-range cut-off's and SHAKE");
676 check_nst_param(fplog,cr,"nstlist",ir->nstlist,
677 "nstcalcenergy",&ir->nstcalcenergy);
678 if (ir->epc != epcNO)
680 check_nst_param(fplog,cr,"nstlist",ir->nstlist,
681 "nstpcouple",&ir->nstpcouple);
683 check_nst_param(fplog,cr,"nstcalcenergy",ir->nstcalcenergy,
684 "nstenergy",&ir->nstenergy);
685 check_nst_param(fplog,cr,"nstcalcenergy",ir->nstcalcenergy,
686 "nstlog",&ir->nstlog);
687 if (ir->efep != efepNO)
689 check_nst_param(fplog,cr,"nstcalcenergy",ir->nstcalcenergy,
690 "nstdhdl",&ir->nstdhdl);
695 void rerun_parallel_comm(t_commrec *cr,t_trxframe *fr,
696 gmx_bool *bNotLastFrame)
701 bAlloc = (fr->natoms == 0);
703 if (MASTER(cr) && !*bNotLastFrame)
709 gmx_bcast(sizeof(*fr),fr,cr);
713 *bNotLastFrame = (fr->natoms >= 0);
715 if (*bNotLastFrame && PARTDECOMP(cr))
717 /* x and v are the only variable size quantities stored in trr
718 * that are required for rerun (f is not needed).
722 snew(fr->x,fr->natoms);
723 snew(fr->v,fr->natoms);
727 gmx_bcast(fr->natoms*sizeof(fr->x[0]),fr->x[0],cr);
731 gmx_bcast(fr->natoms*sizeof(fr->v[0]),fr->v[0],cr);
736 void md_print_warning(const t_commrec *cr,FILE *fplog,const char *buf)
740 fprintf(stderr,"\n%s\n",buf);
744 fprintf(fplog,"\n%s\n",buf);