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45 #include "thread_mpi/threads.h"
47 #include "gromacs/domdec/domdec.h"
48 #include "gromacs/domdec/domdec_network.h"
49 #include "gromacs/ewald/pme-load-balancing.h"
50 #include "gromacs/ewald/pme.h"
51 #include "gromacs/fileio/filenm.h"
52 #include "gromacs/fileio/mdoutf.h"
53 #include "gromacs/fileio/trajectory_writing.h"
54 #include "gromacs/fileio/trx.h"
55 #include "gromacs/fileio/trxio.h"
56 #include "gromacs/imd/imd.h"
57 #include "gromacs/legacyheaders/constr.h"
58 #include "gromacs/legacyheaders/ebin.h"
59 #include "gromacs/legacyheaders/force.h"
60 #include "gromacs/legacyheaders/md_logging.h"
61 #include "gromacs/legacyheaders/md_support.h"
62 #include "gromacs/legacyheaders/mdatoms.h"
63 #include "gromacs/legacyheaders/mdebin.h"
64 #include "gromacs/legacyheaders/mdrun.h"
65 #include "gromacs/legacyheaders/network.h"
66 #include "gromacs/legacyheaders/nrnb.h"
67 #include "gromacs/legacyheaders/ns.h"
68 #include "gromacs/legacyheaders/shellfc.h"
69 #include "gromacs/legacyheaders/sighandler.h"
70 #include "gromacs/legacyheaders/sim_util.h"
71 #include "gromacs/legacyheaders/tgroup.h"
72 #include "gromacs/legacyheaders/typedefs.h"
73 #include "gromacs/legacyheaders/update.h"
74 #include "gromacs/legacyheaders/vcm.h"
75 #include "gromacs/legacyheaders/vsite.h"
76 #include "gromacs/legacyheaders/types/commrec.h"
77 #include "gromacs/legacyheaders/types/constr.h"
78 #include "gromacs/legacyheaders/types/enums.h"
79 #include "gromacs/legacyheaders/types/fcdata.h"
80 #include "gromacs/legacyheaders/types/force_flags.h"
81 #include "gromacs/legacyheaders/types/forcerec.h"
82 #include "gromacs/legacyheaders/types/group.h"
83 #include "gromacs/legacyheaders/types/inputrec.h"
84 #include "gromacs/legacyheaders/types/interaction_const.h"
85 #include "gromacs/legacyheaders/types/mdatom.h"
86 #include "gromacs/legacyheaders/types/membedt.h"
87 #include "gromacs/legacyheaders/types/nrnb.h"
88 #include "gromacs/legacyheaders/types/oenv.h"
89 #include "gromacs/legacyheaders/types/shellfc.h"
90 #include "gromacs/legacyheaders/types/state.h"
91 #include "gromacs/listed-forces/manage-threading.h"
92 #include "gromacs/math/utilities.h"
93 #include "gromacs/math/vec.h"
94 #include "gromacs/math/vectypes.h"
95 #include "gromacs/mdlib/compute_io.h"
96 #include "gromacs/mdlib/mdrun_signalling.h"
97 #include "gromacs/mdlib/nb_verlet.h"
98 #include "gromacs/mdlib/nbnxn_gpu_data_mgmt.h"
99 #include "gromacs/pbcutil/mshift.h"
100 #include "gromacs/pbcutil/pbc.h"
101 #include "gromacs/pulling/pull.h"
102 #include "gromacs/swap/swapcoords.h"
103 #include "gromacs/timing/wallcycle.h"
104 #include "gromacs/timing/walltime_accounting.h"
105 #include "gromacs/topology/atoms.h"
106 #include "gromacs/topology/idef.h"
107 #include "gromacs/topology/mtop_util.h"
108 #include "gromacs/topology/topology.h"
109 #include "gromacs/utility/basedefinitions.h"
110 #include "gromacs/utility/cstringutil.h"
111 #include "gromacs/utility/fatalerror.h"
112 #include "gromacs/utility/real.h"
113 #include "gromacs/utility/smalloc.h"
120 #include "corewrap.h"
123 static void reset_all_counters(FILE *fplog, t_commrec *cr,
125 gmx_int64_t *step_rel, t_inputrec *ir,
126 gmx_wallcycle_t wcycle, t_nrnb *nrnb,
127 gmx_walltime_accounting_t walltime_accounting,
128 struct nonbonded_verlet_t *nbv)
130 char sbuf[STEPSTRSIZE];
132 /* Reset all the counters related to performance over the run */
133 md_print_warn(cr, fplog, "step %s: resetting all time and cycle counters\n",
134 gmx_step_str(step, sbuf));
138 nbnxn_gpu_reset_timings(nbv);
141 wallcycle_stop(wcycle, ewcRUN);
142 wallcycle_reset_all(wcycle);
143 if (DOMAINDECOMP(cr))
145 reset_dd_statistics_counters(cr->dd);
148 ir->init_step += *step_rel;
149 ir->nsteps -= *step_rel;
151 wallcycle_start(wcycle, ewcRUN);
152 walltime_accounting_start(walltime_accounting);
153 print_date_and_time(fplog, cr->nodeid, "Restarted time", gmx_gettime());
156 double do_md(FILE *fplog, t_commrec *cr, int nfile, const t_filenm fnm[],
157 const output_env_t oenv, gmx_bool bVerbose, gmx_bool bCompact,
159 gmx_vsite_t *vsite, gmx_constr_t constr,
160 int stepout, t_inputrec *ir,
161 gmx_mtop_t *top_global,
163 t_state *state_global,
165 t_nrnb *nrnb, gmx_wallcycle_t wcycle,
166 gmx_edsam_t ed, t_forcerec *fr,
167 int repl_ex_nst, int repl_ex_nex, int repl_ex_seed, gmx_membed_t membed,
168 real cpt_period, real max_hours,
171 gmx_walltime_accounting_t walltime_accounting)
173 gmx_mdoutf_t outf = NULL;
174 gmx_int64_t step, step_rel;
176 double t, t0, lam0[efptNR];
177 gmx_bool bGStatEveryStep, bGStat, bCalcVir, bCalcEner;
178 gmx_bool bNS, bNStList, bSimAnn, bStopCM, bRerunMD, bNotLastFrame = FALSE,
179 bFirstStep, bStateFromCP, bStateFromTPX, bInitStep, bLastStep,
180 bBornRadii, bStartingFromCpt;
181 gmx_bool bDoDHDL = FALSE, bDoFEP = FALSE, bDoExpanded = FALSE;
182 gmx_bool do_ene, do_log, do_verbose, bRerunWarnNoV = TRUE,
183 bForceUpdate = FALSE, bCPT;
184 gmx_bool bMasterState;
185 int force_flags, cglo_flags;
186 tensor force_vir, shake_vir, total_vir, tmp_vir, pres;
193 gmx_repl_ex_t repl_ex = NULL;
196 t_mdebin *mdebin = NULL;
197 t_state *state = NULL;
198 rvec *f_global = NULL;
199 gmx_enerdata_t *enerd;
201 gmx_global_stat_t gstat;
202 gmx_update_t upd = NULL;
203 t_graph *graph = NULL;
205 gmx_groups_t *groups;
206 gmx_ekindata_t *ekind;
207 gmx_shellfc_t shellfc;
208 int count, nconverged = 0;
210 gmx_bool bConverged = TRUE, bSumEkinhOld, bDoReplEx, bExchanged, bNeedRepartition;
211 gmx_bool bResetCountersHalfMaxH = FALSE;
212 gmx_bool bVV, bTemp, bPres, bTrotter;
213 gmx_bool bUpdateDoLR;
222 real saved_conserved_quantity = 0;
226 char sbuf[STEPSTRSIZE], sbuf2[STEPSTRSIZE];
227 int handled_stop_condition = gmx_stop_cond_none; /* compare to get_stop_condition*/
228 gmx_int64_t multisim_nsteps = -1; /* number of steps to do before first multisim
229 simulation stops. If equal to zero, don't
230 communicate any more between multisims.*/
231 /* PME load balancing data for GPU kernels */
232 pme_load_balancing_t *pme_loadbal;
233 gmx_bool bPMETune = FALSE;
234 gmx_bool bPMETunePrinting = FALSE;
237 gmx_bool bIMDstep = FALSE;
240 /* Temporary addition for FAHCORE checkpointing */
244 /* Check for special mdrun options */
245 bRerunMD = (Flags & MD_RERUN);
246 if (Flags & MD_RESETCOUNTERSHALFWAY)
250 /* Signal to reset the counters half the simulation steps. */
251 wcycle_set_reset_counters(wcycle, ir->nsteps/2);
253 /* Signal to reset the counters halfway the simulation time. */
254 bResetCountersHalfMaxH = (max_hours > 0);
257 /* md-vv uses averaged full step velocities for T-control
258 md-vv-avek uses averaged half step velocities for T-control (but full step ekin for P control)
259 md uses averaged half step kinetic energies to determine temperature unless defined otherwise by GMX_EKIN_AVE_VEL; */
261 bTrotter = (bVV && (IR_NPT_TROTTER(ir) || IR_NPH_TROTTER(ir) || IR_NVT_TROTTER(ir)));
265 /* Since we don't know if the frames read are related in any way,
266 * rebuild the neighborlist at every step.
269 ir->nstcalcenergy = 1;
273 check_ir_old_tpx_versions(cr, fplog, ir, top_global);
275 nstglobalcomm = check_nstglobalcomm(fplog, cr, nstglobalcomm, ir);
276 bGStatEveryStep = (nstglobalcomm == 1);
280 ir->nstxout_compressed = 0;
282 groups = &top_global->groups;
285 init_md(fplog, cr, ir, oenv, &t, &t0, state_global->lambda,
286 &(state_global->fep_state), lam0,
287 nrnb, top_global, &upd,
288 nfile, fnm, &outf, &mdebin,
289 force_vir, shake_vir, mu_tot, &bSimAnn, &vcm, Flags, wcycle);
291 clear_mat(total_vir);
293 /* Energy terms and groups */
295 init_enerdata(top_global->groups.grps[egcENER].nr, ir->fepvals->n_lambda,
297 if (DOMAINDECOMP(cr))
303 snew(f, top_global->natoms);
306 /* Kinetic energy data */
308 init_ekindata(fplog, top_global, &(ir->opts), ekind);
309 /* Copy the cos acceleration to the groups struct */
310 ekind->cosacc.cos_accel = ir->cos_accel;
312 gstat = global_stat_init(ir);
315 /* Check for polarizable models and flexible constraints */
316 shellfc = init_shell_flexcon(fplog,
317 top_global, n_flexible_constraints(constr),
318 (ir->bContinuation ||
319 (DOMAINDECOMP(cr) && !MASTER(cr))) ?
320 NULL : state_global->x);
321 if (shellfc && ir->nstcalcenergy != 1)
323 gmx_fatal(FARGS, "You have nstcalcenergy set to a value (%d) that is different from 1.\nThis is not supported in combinations with shell particles.\nPlease make a new tpr file.", ir->nstcalcenergy);
325 if (shellfc && DOMAINDECOMP(cr))
327 gmx_fatal(FARGS, "Shell particles are not implemented with domain decomposition, use a single rank");
329 if (shellfc && ir->eI == eiNM)
331 /* Currently shells don't work with Normal Modes */
332 gmx_fatal(FARGS, "Normal Mode analysis is not supported with shells.\nIf you'd like to help with adding support, we have an open discussion at http://redmine.gromacs.org/issues/879\n");
335 if (vsite && ir->eI == eiNM)
337 /* Currently virtual sites don't work with Normal Modes */
338 gmx_fatal(FARGS, "Normal Mode analysis is not supported with virtual sites.\nIf you'd like to help with adding support, we have an open discussion at http://redmine.gromacs.org/issues/879\n");
341 if (bRerunMD && fr->cutoff_scheme == ecutsVERLET && ir->opts.ngener > 1 && usingGpu(fr->nbv))
343 gmx_fatal(FARGS, "The Verlet scheme on GPUs does not support energy groups, so your rerun should probably use a .tpr file without energy groups, or mdrun -nb auto");
348 tMPI_Thread_mutex_lock(&deform_init_box_mutex);
349 set_deform_reference_box(upd,
350 deform_init_init_step_tpx,
351 deform_init_box_tpx);
352 tMPI_Thread_mutex_unlock(&deform_init_box_mutex);
356 double io = compute_io(ir, top_global->natoms, groups, mdebin->ebin->nener, 1);
357 if ((io > 2000) && MASTER(cr))
360 "\nWARNING: This run will generate roughly %.0f Mb of data\n\n",
365 if (DOMAINDECOMP(cr))
367 top = dd_init_local_top(top_global);
370 dd_init_local_state(cr->dd, state_global, state);
372 if (DDMASTER(cr->dd) && ir->nstfout)
374 snew(f_global, state_global->natoms);
379 top = gmx_mtop_generate_local_top(top_global, ir);
381 forcerec_set_excl_load(fr, top);
383 state = serial_init_local_state(state_global);
386 atoms2md(top_global, ir, 0, NULL, top_global->natoms, mdatoms);
390 set_vsite_top(vsite, top, mdatoms, cr);
393 if (ir->ePBC != epbcNONE && !fr->bMolPBC)
395 graph = mk_graph(fplog, &(top->idef), 0, top_global->natoms, FALSE, FALSE);
400 make_local_shells(cr, mdatoms, shellfc);
403 setup_bonded_threading(fr, &top->idef);
406 /* Set up interactive MD (IMD) */
407 init_IMD(ir, cr, top_global, fplog, ir->nstcalcenergy, state_global->x,
408 nfile, fnm, oenv, imdport, Flags);
410 if (DOMAINDECOMP(cr))
412 /* Distribute the charge groups over the nodes from the master node */
413 dd_partition_system(fplog, ir->init_step, cr, TRUE, 1,
414 state_global, top_global, ir,
415 state, &f, mdatoms, top, fr,
416 vsite, shellfc, constr,
417 nrnb, wcycle, FALSE);
421 update_mdatoms(mdatoms, state->lambda[efptMASS]);
423 if (opt2bSet("-cpi", nfile, fnm))
425 bStateFromCP = gmx_fexist_master(opt2fn_master("-cpi", nfile, fnm, cr), cr);
429 bStateFromCP = FALSE;
434 init_expanded_ensemble(bStateFromCP, ir, &state->dfhist);
441 /* Update mdebin with energy history if appending to output files */
442 if (Flags & MD_APPENDFILES)
444 restore_energyhistory_from_state(mdebin, &state_global->enerhist);
448 /* We might have read an energy history from checkpoint,
449 * free the allocated memory and reset the counts.
451 done_energyhistory(&state_global->enerhist);
452 init_energyhistory(&state_global->enerhist);
455 /* Set the initial energy history in state by updating once */
456 update_energyhistory(&state_global->enerhist, mdebin);
459 /* Initialize constraints */
460 if (constr && !DOMAINDECOMP(cr))
462 set_constraints(constr, top, ir, mdatoms, cr);
465 if (repl_ex_nst > 0 && MASTER(cr))
467 repl_ex = init_replica_exchange(fplog, cr->ms, state_global, ir,
468 repl_ex_nst, repl_ex_nex, repl_ex_seed);
471 /* PME tuning is only supported with PME for Coulomb. Is is not supported
472 * with only LJ PME, or for reruns.
474 bPMETune = ((Flags & MD_TUNEPME) && EEL_PME(fr->eeltype) && !bRerunMD &&
475 !(Flags & MD_REPRODUCIBLE));
478 pme_loadbal_init(&pme_loadbal, ir, state->box, fr->ic, fr->pmedata,
479 use_GPU(fr->nbv), !(cr->duty & DUTY_PME),
483 if (!ir->bContinuation && !bRerunMD)
485 if (mdatoms->cFREEZE && (state->flags & (1<<estV)))
487 /* Set the velocities of frozen particles to zero */
488 for (i = 0; i < mdatoms->homenr; i++)
490 for (m = 0; m < DIM; m++)
492 if (ir->opts.nFreeze[mdatoms->cFREEZE[i]][m])
502 /* Constrain the initial coordinates and velocities */
503 do_constrain_first(fplog, constr, ir, mdatoms, state,
508 /* Construct the virtual sites for the initial configuration */
509 construct_vsites(vsite, state->x, ir->delta_t, NULL,
510 top->idef.iparams, top->idef.il,
511 fr->ePBC, fr->bMolPBC, cr, state->box);
517 /* set free energy calculation frequency as the minimum
518 greatest common denominator of nstdhdl, nstexpanded, and repl_ex_nst*/
519 nstfep = ir->fepvals->nstdhdl;
522 nstfep = gmx_greatest_common_divisor(ir->fepvals->nstdhdl, nstfep);
526 nstfep = gmx_greatest_common_divisor(repl_ex_nst, nstfep);
529 /* I'm assuming we need global communication the first time! MRS */
530 cglo_flags = (CGLO_TEMPERATURE | CGLO_GSTAT
531 | ((ir->comm_mode != ecmNO) ? CGLO_STOPCM : 0)
532 | (bVV ? CGLO_PRESSURE : 0)
533 | (bVV ? CGLO_CONSTRAINT : 0)
534 | (bRerunMD ? CGLO_RERUNMD : 0)
535 | ((Flags & MD_READ_EKIN) ? CGLO_READEKIN : 0));
537 bSumEkinhOld = FALSE;
538 compute_globals(fplog, gstat, cr, ir, fr, ekind, state, state_global, mdatoms, nrnb, vcm,
539 NULL, enerd, force_vir, shake_vir, total_vir, pres, mu_tot,
540 constr, NULL, FALSE, state->box,
541 top_global, &bSumEkinhOld, cglo_flags);
542 if (ir->eI == eiVVAK)
544 /* a second call to get the half step temperature initialized as well */
545 /* we do the same call as above, but turn the pressure off -- internally to
546 compute_globals, this is recognized as a velocity verlet half-step
547 kinetic energy calculation. This minimized excess variables, but
548 perhaps loses some logic?*/
550 compute_globals(fplog, gstat, cr, ir, fr, ekind, state, state_global, mdatoms, nrnb, vcm,
551 NULL, enerd, force_vir, shake_vir, total_vir, pres, mu_tot,
552 constr, NULL, FALSE, state->box,
553 top_global, &bSumEkinhOld,
554 cglo_flags &~(CGLO_STOPCM | CGLO_PRESSURE));
557 /* Calculate the initial half step temperature, and save the ekinh_old */
558 if (!(Flags & MD_STARTFROMCPT))
560 for (i = 0; (i < ir->opts.ngtc); i++)
562 copy_mat(ekind->tcstat[i].ekinh, ekind->tcstat[i].ekinh_old);
567 enerd->term[F_TEMP] *= 2; /* result of averages being done over previous and current step,
568 and there is no previous step */
571 /* need to make an initiation call to get the Trotter variables set, as well as other constants for non-trotter
572 temperature control */
573 trotter_seq = init_npt_vars(ir, state, &MassQ, bTrotter);
577 if (constr && !ir->bContinuation && ir->eConstrAlg == econtLINCS)
580 "RMS relative constraint deviation after constraining: %.2e\n",
581 constr_rmsd(constr, FALSE));
583 if (EI_STATE_VELOCITY(ir->eI))
585 fprintf(fplog, "Initial temperature: %g K\n", enerd->term[F_TEMP]);
589 fprintf(stderr, "starting md rerun '%s', reading coordinates from"
590 " input trajectory '%s'\n\n",
591 *(top_global->name), opt2fn("-rerun", nfile, fnm));
594 fprintf(stderr, "Calculated time to finish depends on nsteps from "
595 "run input file,\nwhich may not correspond to the time "
596 "needed to process input trajectory.\n\n");
602 fprintf(stderr, "starting mdrun '%s'\n",
603 *(top_global->name));
606 sprintf(tbuf, "%8.1f", (ir->init_step+ir->nsteps)*ir->delta_t);
610 sprintf(tbuf, "%s", "infinite");
612 if (ir->init_step > 0)
614 fprintf(stderr, "%s steps, %s ps (continuing from step %s, %8.1f ps).\n",
615 gmx_step_str(ir->init_step+ir->nsteps, sbuf), tbuf,
616 gmx_step_str(ir->init_step, sbuf2),
617 ir->init_step*ir->delta_t);
621 fprintf(stderr, "%s steps, %s ps.\n",
622 gmx_step_str(ir->nsteps, sbuf), tbuf);
625 fprintf(fplog, "\n");
628 walltime_accounting_start(walltime_accounting);
629 wallcycle_start(wcycle, ewcRUN);
630 print_start(fplog, cr, walltime_accounting, "mdrun");
632 /* safest point to do file checkpointing is here. More general point would be immediately before integrator call */
634 chkpt_ret = fcCheckPointParallel( cr->nodeid,
638 gmx_fatal( 3, __FILE__, __LINE__, "Checkpoint error on step %d\n", 0 );
643 /***********************************************************
647 ************************************************************/
649 /* if rerunMD then read coordinates and velocities from input trajectory */
652 if (getenv("GMX_FORCE_UPDATE"))
660 bNotLastFrame = read_first_frame(oenv, &status,
661 opt2fn("-rerun", nfile, fnm),
662 &rerun_fr, TRX_NEED_X | TRX_READ_V);
663 if (rerun_fr.natoms != top_global->natoms)
666 "Number of atoms in trajectory (%d) does not match the "
667 "run input file (%d)\n",
668 rerun_fr.natoms, top_global->natoms);
670 if (ir->ePBC != epbcNONE)
674 gmx_fatal(FARGS, "Rerun trajectory frame step %d time %f does not contain a box, while pbc is used", rerun_fr.step, rerun_fr.time);
676 if (max_cutoff2(ir->ePBC, rerun_fr.box) < sqr(fr->rlistlong))
678 gmx_fatal(FARGS, "Rerun trajectory frame step %d time %f has too small box dimensions", rerun_fr.step, rerun_fr.time);
685 rerun_parallel_comm(cr, &rerun_fr, &bNotLastFrame);
688 if (ir->ePBC != epbcNONE)
690 /* Set the shift vectors.
691 * Necessary here when have a static box different from the tpr box.
693 calc_shifts(rerun_fr.box, fr->shift_vec);
697 /* loop over MD steps or if rerunMD to end of input trajectory */
699 /* Skip the first Nose-Hoover integration when we get the state from tpx */
700 bStateFromTPX = !bStateFromCP;
701 bInitStep = bFirstStep && (bStateFromTPX || bVV);
702 bStartingFromCpt = (Flags & MD_STARTFROMCPT) && bInitStep;
703 bSumEkinhOld = FALSE;
705 bNeedRepartition = FALSE;
707 init_global_signals(&gs, cr, ir, repl_ex_nst);
709 step = ir->init_step;
712 if (MULTISIM(cr) && (repl_ex_nst <= 0 ))
714 /* check how many steps are left in other sims */
715 multisim_nsteps = get_multisim_nsteps(cr, ir->nsteps);
719 /* and stop now if we should */
720 bLastStep = (bRerunMD || (ir->nsteps >= 0 && step_rel > ir->nsteps) ||
721 ((multisim_nsteps >= 0) && (step_rel >= multisim_nsteps )));
722 while (!bLastStep || (bRerunMD && bNotLastFrame))
725 /* Determine if this is a neighbor search step */
726 bNStList = (ir->nstlist > 0 && step % ir->nstlist == 0);
728 if (bPMETune && bNStList)
730 /* PME grid + cut-off optimization with GPUs or PME nodes */
731 pme_loadbal_do(pme_loadbal, cr,
732 (bVerbose && MASTER(cr)) ? stderr : NULL,
734 ir, fr, state, wcycle,
739 wallcycle_start(wcycle, ewcSTEP);
745 step = rerun_fr.step;
746 step_rel = step - ir->init_step;
759 bLastStep = (step_rel == ir->nsteps);
760 t = t0 + step*ir->delta_t;
763 if (ir->efep != efepNO || ir->bSimTemp)
765 /* find and set the current lambdas. If rerunning, we either read in a state, or a lambda value,
766 requiring different logic. */
768 set_current_lambdas(step, ir->fepvals, bRerunMD, &rerun_fr, state_global, state, lam0);
769 bDoDHDL = do_per_step(step, ir->fepvals->nstdhdl);
770 bDoFEP = (do_per_step(step, nstfep) && (ir->efep != efepNO));
771 bDoExpanded = (do_per_step(step, ir->expandedvals->nstexpanded)
772 && (ir->bExpanded) && (step > 0) && (!bStartingFromCpt));
775 bDoReplEx = ((repl_ex_nst > 0) && (step > 0) && !bLastStep &&
776 do_per_step(step, repl_ex_nst));
780 update_annealing_target_temp(&(ir->opts), t);
785 if (!DOMAINDECOMP(cr) || MASTER(cr))
787 for (i = 0; i < state_global->natoms; i++)
789 copy_rvec(rerun_fr.x[i], state_global->x[i]);
793 for (i = 0; i < state_global->natoms; i++)
795 copy_rvec(rerun_fr.v[i], state_global->v[i]);
800 for (i = 0; i < state_global->natoms; i++)
802 clear_rvec(state_global->v[i]);
806 fprintf(stderr, "\nWARNING: Some frames do not contain velocities.\n"
807 " Ekin, temperature and pressure are incorrect,\n"
808 " the virial will be incorrect when constraints are present.\n"
810 bRerunWarnNoV = FALSE;
814 copy_mat(rerun_fr.box, state_global->box);
815 copy_mat(state_global->box, state->box);
817 if (vsite && (Flags & MD_RERUN_VSITE))
819 if (DOMAINDECOMP(cr))
821 gmx_fatal(FARGS, "Vsite recalculation with -rerun is not implemented with domain decomposition, use a single rank");
825 /* Following is necessary because the graph may get out of sync
826 * with the coordinates if we only have every N'th coordinate set
828 mk_mshift(fplog, graph, fr->ePBC, state->box, state->x);
829 shift_self(graph, state->box, state->x);
831 construct_vsites(vsite, state->x, ir->delta_t, state->v,
832 top->idef.iparams, top->idef.il,
833 fr->ePBC, fr->bMolPBC, cr, state->box);
836 unshift_self(graph, state->box, state->x);
841 /* Stop Center of Mass motion */
842 bStopCM = (ir->comm_mode != ecmNO && do_per_step(step, ir->nstcomm));
846 /* for rerun MD always do Neighbour Searching */
847 bNS = (bFirstStep || ir->nstlist != 0);
852 bNS = (bFirstStep || bExchanged || bNeedRepartition || bNStList || bDoFEP);
855 /* check whether we should stop because another simulation has
859 if ( (multisim_nsteps >= 0) && (step_rel >= multisim_nsteps) &&
860 (multisim_nsteps != ir->nsteps) )
867 "Stopping simulation %d because another one has finished\n",
871 gs.sig[eglsCHKPT] = 1;
876 /* < 0 means stop at next step, > 0 means stop at next NS step */
877 if ( (gs.set[eglsSTOPCOND] < 0) ||
878 ( (gs.set[eglsSTOPCOND] > 0) && (bNStList || ir->nstlist == 0) ) )
883 /* Determine whether or not to update the Born radii if doing GB */
884 bBornRadii = bFirstStep;
885 if (ir->implicit_solvent && (step % ir->nstgbradii == 0))
890 do_log = do_per_step(step, ir->nstlog) || bFirstStep || bLastStep;
891 do_verbose = bVerbose &&
892 (step % stepout == 0 || bFirstStep || bLastStep);
894 if (bNS && !(bFirstStep && ir->bContinuation && !bRerunMD))
902 bMasterState = FALSE;
903 /* Correct the new box if it is too skewed */
904 if (DYNAMIC_BOX(*ir))
906 if (correct_box(fplog, step, state->box, graph))
911 if (DOMAINDECOMP(cr) && bMasterState)
913 dd_collect_state(cr->dd, state, state_global);
917 if (DOMAINDECOMP(cr))
919 /* Repartition the domain decomposition */
920 wallcycle_start(wcycle, ewcDOMDEC);
921 dd_partition_system(fplog, step, cr,
922 bMasterState, nstglobalcomm,
923 state_global, top_global, ir,
924 state, &f, mdatoms, top, fr,
925 vsite, shellfc, constr,
927 do_verbose && !bPMETunePrinting);
928 wallcycle_stop(wcycle, ewcDOMDEC);
932 if (MASTER(cr) && do_log)
934 print_ebin_header(fplog, step, t, state->lambda[efptFEP]); /* can we improve the information printed here? */
937 if (ir->efep != efepNO)
939 update_mdatoms(mdatoms, state->lambda[efptMASS]);
942 if ((bRerunMD && rerun_fr.bV) || bExchanged)
945 /* We need the kinetic energy at minus the half step for determining
946 * the full step kinetic energy and possibly for T-coupling.*/
947 /* This may not be quite working correctly yet . . . . */
948 compute_globals(fplog, gstat, cr, ir, fr, ekind, state, state_global, mdatoms, nrnb, vcm,
949 wcycle, enerd, NULL, NULL, NULL, NULL, mu_tot,
950 constr, NULL, FALSE, state->box,
951 top_global, &bSumEkinhOld,
952 CGLO_RERUNMD | CGLO_GSTAT | CGLO_TEMPERATURE);
954 clear_mat(force_vir);
956 /* We write a checkpoint at this MD step when:
957 * either at an NS step when we signalled through gs,
958 * or at the last step (but not when we do not want confout),
959 * but never at the first step or with rerun.
961 bCPT = (((gs.set[eglsCHKPT] && (bNS || ir->nstlist == 0)) ||
962 (bLastStep && (Flags & MD_CONFOUT))) &&
963 step > ir->init_step && !bRerunMD);
966 gs.set[eglsCHKPT] = 0;
969 /* Determine the energy and pressure:
970 * at nstcalcenergy steps and at energy output steps (set below).
972 if (EI_VV(ir->eI) && (!bInitStep))
974 /* for vv, the first half of the integration actually corresponds
975 to the previous step. bCalcEner is only required to be evaluated on the 'next' step,
976 but the virial needs to be calculated on both the current step and the 'next' step. Future
977 reorganization may be able to get rid of one of the bCalcVir=TRUE steps. */
979 bCalcEner = do_per_step(step-1, ir->nstcalcenergy);
980 bCalcVir = bCalcEner ||
981 (ir->epc != epcNO && (do_per_step(step, ir->nstpcouple) || do_per_step(step-1, ir->nstpcouple)));
985 bCalcEner = do_per_step(step, ir->nstcalcenergy);
986 bCalcVir = bCalcEner ||
987 (ir->epc != epcNO && do_per_step(step, ir->nstpcouple));
990 /* Do we need global communication ? */
991 bGStat = (bCalcVir || bCalcEner || bStopCM ||
992 do_per_step(step, nstglobalcomm) ||
993 (bVV && IR_NVT_TROTTER(ir) && do_per_step(step-1, nstglobalcomm)));
995 do_ene = (do_per_step(step, ir->nstenergy) || bLastStep);
997 if (do_ene || do_log || bDoReplEx)
1004 /* these CGLO_ options remain the same throughout the iteration */
1005 cglo_flags = ((bRerunMD ? CGLO_RERUNMD : 0) |
1006 (bGStat ? CGLO_GSTAT : 0)
1009 force_flags = (GMX_FORCE_STATECHANGED |
1010 ((DYNAMIC_BOX(*ir) || bRerunMD) ? GMX_FORCE_DYNAMICBOX : 0) |
1011 GMX_FORCE_ALLFORCES |
1013 (bCalcVir ? GMX_FORCE_VIRIAL : 0) |
1014 (bCalcEner ? GMX_FORCE_ENERGY : 0) |
1015 (bDoFEP ? GMX_FORCE_DHDL : 0)
1020 if (do_per_step(step, ir->nstcalclr))
1022 force_flags |= GMX_FORCE_DO_LR;
1028 /* Now is the time to relax the shells */
1029 count = relax_shell_flexcon(fplog, cr, bVerbose, step,
1030 ir, bNS, force_flags,
1033 state, f, force_vir, mdatoms,
1034 nrnb, wcycle, graph, groups,
1035 shellfc, fr, bBornRadii, t, mu_tot,
1037 mdoutf_get_fp_field(outf));
1047 /* The coordinates (x) are shifted (to get whole molecules)
1049 * This is parallellized as well, and does communication too.
1050 * Check comments in sim_util.c
1052 do_force(fplog, cr, ir, step, nrnb, wcycle, top, groups,
1053 state->box, state->x, &state->hist,
1054 f, force_vir, mdatoms, enerd, fcd,
1055 state->lambda, graph,
1056 fr, vsite, mu_tot, t, mdoutf_get_fp_field(outf), ed, bBornRadii,
1057 (bNS ? GMX_FORCE_NS : 0) | force_flags);
1060 if (bVV && !bStartingFromCpt && !bRerunMD)
1061 /* ############### START FIRST UPDATE HALF-STEP FOR VV METHODS############### */
1065 wallcycle_start(wcycle, ewcUPDATE);
1066 if (ir->eI == eiVV && bInitStep)
1068 /* if using velocity verlet with full time step Ekin,
1069 * take the first half step only to compute the
1070 * virial for the first step. From there,
1071 * revert back to the initial coordinates
1072 * so that the input is actually the initial step.
1074 snew(vbuf, state->natoms);
1075 copy_rvecn(state->v, vbuf, 0, state->natoms); /* should make this better for parallelizing? */
1079 /* this is for NHC in the Ekin(t+dt/2) version of vv */
1080 trotter_update(ir, step, ekind, enerd, state, total_vir, mdatoms, &MassQ, trotter_seq, ettTSEQ1);
1083 /* If we are using twin-range interactions where the long-range component
1084 * is only evaluated every nstcalclr>1 steps, we should do a special update
1085 * step to combine the long-range forces on these steps.
1086 * For nstcalclr=1 this is not done, since the forces would have been added
1087 * directly to the short-range forces already.
1089 * TODO Remove various aspects of VV+twin-range in master
1090 * branch, because VV integrators did not ever support
1091 * twin-range multiple time stepping with constraints.
1093 bUpdateDoLR = (fr->bTwinRange && do_per_step(step, ir->nstcalclr));
1095 update_coords(fplog, step, ir, mdatoms, state, fr->bMolPBC,
1096 f, bUpdateDoLR, fr->f_twin, bCalcVir ? &fr->vir_twin_constr : NULL, fcd,
1097 ekind, M, upd, bInitStep, etrtVELOCITY1,
1098 cr, nrnb, constr, &top->idef);
1100 if (!bRerunMD || rerun_fr.bV || bForceUpdate) /* Why is rerun_fr.bV here? Unclear. */
1102 wallcycle_stop(wcycle, ewcUPDATE);
1103 update_constraints(fplog, step, NULL, ir, mdatoms,
1104 state, fr->bMolPBC, graph, f,
1105 &top->idef, shake_vir,
1106 cr, nrnb, wcycle, upd, constr,
1108 wallcycle_start(wcycle, ewcUPDATE);
1109 if (bCalcVir && bUpdateDoLR && ir->nstcalclr > 1)
1111 /* Correct the virial for multiple time stepping */
1112 m_sub(shake_vir, fr->vir_twin_constr, shake_vir);
1117 /* Need to unshift here if a do_force has been
1118 called in the previous step */
1119 unshift_self(graph, state->box, state->x);
1121 /* if VV, compute the pressure and constraints */
1122 /* For VV2, we strictly only need this if using pressure
1123 * control, but we really would like to have accurate pressures
1125 * Think about ways around this in the future?
1126 * For now, keep this choice in comments.
1128 /*bPres = (ir->eI==eiVV || IR_NPT_TROTTER(ir)); */
1129 /*bTemp = ((ir->eI==eiVV &&(!bInitStep)) || (ir->eI==eiVVAK && IR_NPT_TROTTER(ir)));*/
1131 bTemp = ((ir->eI == eiVV && (!bInitStep)) || (ir->eI == eiVVAK));
1132 if (bCalcEner && ir->eI == eiVVAK)
1134 bSumEkinhOld = TRUE;
1136 /* for vv, the first half of the integration actually corresponds to the previous step.
1137 So we need information from the last step in the first half of the integration */
1138 if (bGStat || do_per_step(step-1, nstglobalcomm))
1140 wallcycle_stop(wcycle, ewcUPDATE);
1141 compute_globals(fplog, gstat, cr, ir, fr, ekind, state, state_global, mdatoms, nrnb, vcm,
1142 wcycle, enerd, force_vir, shake_vir, total_vir, pres, mu_tot,
1143 constr, NULL, FALSE, state->box,
1144 top_global, &bSumEkinhOld,
1147 | (bTemp ? CGLO_TEMPERATURE : 0)
1148 | (bPres ? CGLO_PRESSURE : 0)
1149 | (bPres ? CGLO_CONSTRAINT : 0)
1152 /* explanation of above:
1153 a) We compute Ekin at the full time step
1154 if 1) we are using the AveVel Ekin, and it's not the
1155 initial step, or 2) if we are using AveEkin, but need the full
1156 time step kinetic energy for the pressure (always true now, since we want accurate statistics).
1157 b) If we are using EkinAveEkin for the kinetic energy for the temperature control, we still feed in
1158 EkinAveVel because it's needed for the pressure */
1159 wallcycle_start(wcycle, ewcUPDATE);
1161 /* temperature scaling and pressure scaling to produce the extended variables at t+dt */
1166 m_add(force_vir, shake_vir, total_vir); /* we need the un-dispersion corrected total vir here */
1167 trotter_update(ir, step, ekind, enerd, state, total_vir, mdatoms, &MassQ, trotter_seq, ettTSEQ2);
1173 wallcycle_stop(wcycle, ewcUPDATE);
1174 /* We need the kinetic energy at minus the half step for determining
1175 * the full step kinetic energy and possibly for T-coupling.*/
1176 /* This may not be quite working correctly yet . . . . */
1177 compute_globals(fplog, gstat, cr, ir, fr, ekind, state, state_global, mdatoms, nrnb, vcm,
1178 wcycle, enerd, NULL, NULL, NULL, NULL, mu_tot,
1179 constr, NULL, FALSE, state->box,
1180 top_global, &bSumEkinhOld,
1181 CGLO_RERUNMD | CGLO_GSTAT | CGLO_TEMPERATURE);
1182 wallcycle_start(wcycle, ewcUPDATE);
1186 if (bTrotter && !bInitStep)
1188 copy_mat(shake_vir, state->svir_prev);
1189 copy_mat(force_vir, state->fvir_prev);
1190 if (IR_NVT_TROTTER(ir) && ir->eI == eiVV)
1192 /* update temperature and kinetic energy now that step is over - this is the v(t+dt) point */
1193 enerd->term[F_TEMP] = sum_ekin(&(ir->opts), ekind, NULL, (ir->eI == eiVV), FALSE);
1194 enerd->term[F_EKIN] = trace(ekind->ekin);
1197 /* if it's the initial step, we performed this first step just to get the constraint virial */
1198 if (ir->eI == eiVV && bInitStep)
1200 copy_rvecn(vbuf, state->v, 0, state->natoms);
1203 wallcycle_stop(wcycle, ewcUPDATE);
1206 /* compute the conserved quantity */
1209 saved_conserved_quantity = compute_conserved_from_auxiliary(ir, state, &MassQ);
1212 last_ekin = enerd->term[F_EKIN];
1214 if ((ir->eDispCorr != edispcEnerPres) && (ir->eDispCorr != edispcAllEnerPres))
1216 saved_conserved_quantity -= enerd->term[F_DISPCORR];
1218 /* sum up the foreign energy and dhdl terms for vv. currently done every step so that dhdl is correct in the .edr */
1219 if (ir->efep != efepNO && !bRerunMD)
1221 sum_dhdl(enerd, state->lambda, ir->fepvals);
1225 /* ######## END FIRST UPDATE STEP ############## */
1226 /* ######## If doing VV, we now have v(dt) ###### */
1229 /* perform extended ensemble sampling in lambda - we don't
1230 actually move to the new state before outputting
1231 statistics, but if performing simulated tempering, we
1232 do update the velocities and the tau_t. */
1234 lamnew = ExpandedEnsembleDynamics(fplog, ir, enerd, state, &MassQ, state->fep_state, &state->dfhist, step, state->v, mdatoms);
1235 /* history is maintained in state->dfhist, but state_global is what is sent to trajectory and log output */
1236 copy_df_history(&state_global->dfhist, &state->dfhist);
1239 /* Now we have the energies and forces corresponding to the
1240 * coordinates at time t. We must output all of this before
1243 do_md_trajectory_writing(fplog, cr, nfile, fnm, step, step_rel, t,
1244 ir, state, state_global, top_global, fr,
1245 outf, mdebin, ekind, f, f_global,
1247 bCPT, bRerunMD, bLastStep, (Flags & MD_CONFOUT),
1249 /* Check if IMD step and do IMD communication, if bIMD is TRUE. */
1250 bIMDstep = do_IMD(ir->bIMD, step, cr, bNS, state->box, state->x, ir, t, wcycle);
1252 /* kludge -- virial is lost with restart for NPT control. Must restart */
1253 if (bStartingFromCpt && bVV)
1255 copy_mat(state->svir_prev, shake_vir);
1256 copy_mat(state->fvir_prev, force_vir);
1259 elapsed_time = walltime_accounting_get_current_elapsed_time(walltime_accounting);
1261 /* Check whether everything is still allright */
1262 if (((int)gmx_get_stop_condition() > handled_stop_condition)
1263 #ifdef GMX_THREAD_MPI
1268 /* this is just make gs.sig compatible with the hack
1269 of sending signals around by MPI_Reduce with together with
1271 if (gmx_get_stop_condition() == gmx_stop_cond_next_ns)
1273 gs.sig[eglsSTOPCOND] = 1;
1275 if (gmx_get_stop_condition() == gmx_stop_cond_next)
1277 gs.sig[eglsSTOPCOND] = -1;
1279 /* < 0 means stop at next step, > 0 means stop at next NS step */
1283 "\n\nReceived the %s signal, stopping at the next %sstep\n\n",
1284 gmx_get_signal_name(),
1285 gs.sig[eglsSTOPCOND] == 1 ? "NS " : "");
1289 "\n\nReceived the %s signal, stopping at the next %sstep\n\n",
1290 gmx_get_signal_name(),
1291 gs.sig[eglsSTOPCOND] == 1 ? "NS " : "");
1293 handled_stop_condition = (int)gmx_get_stop_condition();
1295 else if (MASTER(cr) && (bNS || ir->nstlist <= 0) &&
1296 (max_hours > 0 && elapsed_time > max_hours*60.0*60.0*0.99) &&
1297 gs.sig[eglsSTOPCOND] == 0 && gs.set[eglsSTOPCOND] == 0)
1299 /* Signal to terminate the run */
1300 gs.sig[eglsSTOPCOND] = 1;
1303 fprintf(fplog, "\nStep %s: Run time exceeded %.3f hours, will terminate the run\n", gmx_step_str(step, sbuf), max_hours*0.99);
1305 fprintf(stderr, "\nStep %s: Run time exceeded %.3f hours, will terminate the run\n", gmx_step_str(step, sbuf), max_hours*0.99);
1308 if (bResetCountersHalfMaxH && MASTER(cr) &&
1309 elapsed_time > max_hours*60.0*60.0*0.495)
1311 gs.sig[eglsRESETCOUNTERS] = 1;
1314 /* In parallel we only have to check for checkpointing in steps
1315 * where we do global communication,
1316 * otherwise the other nodes don't know.
1318 if (MASTER(cr) && ((bGStat || !PAR(cr)) &&
1321 elapsed_time >= nchkpt*cpt_period*60.0)) &&
1322 gs.set[eglsCHKPT] == 0)
1324 gs.sig[eglsCHKPT] = 1;
1327 /* at the start of step, randomize or scale the velocities (trotter done elsewhere) */
1332 update_tcouple(step, ir, state, ekind, &MassQ, mdatoms);
1334 if (ETC_ANDERSEN(ir->etc)) /* keep this outside of update_tcouple because of the extra info required to pass */
1336 gmx_bool bIfRandomize;
1337 bIfRandomize = update_randomize_velocities(ir, step, cr, mdatoms, state, upd, constr);
1338 /* if we have constraints, we have to remove the kinetic energy parallel to the bonds */
1339 if (constr && bIfRandomize)
1341 update_constraints(fplog, step, NULL, ir, mdatoms,
1342 state, fr->bMolPBC, graph, f,
1343 &top->idef, tmp_vir,
1344 cr, nrnb, wcycle, upd, constr,
1349 /* ######### START SECOND UPDATE STEP ################# */
1350 /* Box is changed in update() when we do pressure coupling,
1351 * but we should still use the old box for energy corrections and when
1352 * writing it to the energy file, so it matches the trajectory files for
1353 * the same timestep above. Make a copy in a separate array.
1355 copy_mat(state->box, lastbox);
1359 if (!bRerunMD || rerun_fr.bV || bForceUpdate)
1361 wallcycle_start(wcycle, ewcUPDATE);
1362 /* UPDATE PRESSURE VARIABLES IN TROTTER FORMULATION WITH CONSTRAINTS */
1365 trotter_update(ir, step, ekind, enerd, state, total_vir, mdatoms, &MassQ, trotter_seq, ettTSEQ3);
1366 /* We can only do Berendsen coupling after we have summed
1367 * the kinetic energy or virial. Since the happens
1368 * in global_state after update, we should only do it at
1369 * step % nstlist = 1 with bGStatEveryStep=FALSE.
1374 update_tcouple(step, ir, state, ekind, &MassQ, mdatoms);
1375 update_pcouple(fplog, step, ir, state, pcoupl_mu, M, bInitStep);
1380 bUpdateDoLR = (fr->bTwinRange && do_per_step(step, ir->nstcalclr));
1382 /* velocity half-step update */
1383 update_coords(fplog, step, ir, mdatoms, state, fr->bMolPBC, f,
1384 bUpdateDoLR, fr->f_twin, bCalcVir ? &fr->vir_twin_constr : NULL, fcd,
1385 ekind, M, upd, FALSE, etrtVELOCITY2,
1386 cr, nrnb, constr, &top->idef);
1389 /* Above, initialize just copies ekinh into ekin,
1390 * it doesn't copy position (for VV),
1391 * and entire integrator for MD.
1394 if (ir->eI == eiVVAK)
1396 /* We probably only need md->homenr, not state->natoms */
1397 if (state->natoms > cbuf_nalloc)
1399 cbuf_nalloc = state->natoms;
1400 srenew(cbuf, cbuf_nalloc);
1402 copy_rvecn(state->x, cbuf, 0, state->natoms);
1404 bUpdateDoLR = (fr->bTwinRange && do_per_step(step, ir->nstcalclr));
1406 update_coords(fplog, step, ir, mdatoms, state, fr->bMolPBC, f,
1407 bUpdateDoLR, fr->f_twin, bCalcVir ? &fr->vir_twin_constr : NULL, fcd,
1408 ekind, M, upd, bInitStep, etrtPOSITION, cr, nrnb, constr, &top->idef);
1409 wallcycle_stop(wcycle, ewcUPDATE);
1411 update_constraints(fplog, step, &dvdl_constr, ir, mdatoms, state,
1412 fr->bMolPBC, graph, f,
1413 &top->idef, shake_vir,
1414 cr, nrnb, wcycle, upd, constr,
1417 if (bCalcVir && bUpdateDoLR && ir->nstcalclr > 1)
1419 /* Correct the virial for multiple time stepping */
1420 m_sub(shake_vir, fr->vir_twin_constr, shake_vir);
1423 if (ir->eI == eiVVAK)
1425 /* erase F_EKIN and F_TEMP here? */
1426 /* just compute the kinetic energy at the half step to perform a trotter step */
1427 compute_globals(fplog, gstat, cr, ir, fr, ekind, state, state_global, mdatoms, nrnb, vcm,
1428 wcycle, enerd, force_vir, shake_vir, total_vir, pres, mu_tot,
1429 constr, NULL, FALSE, lastbox,
1430 top_global, &bSumEkinhOld,
1431 cglo_flags | CGLO_TEMPERATURE
1433 wallcycle_start(wcycle, ewcUPDATE);
1434 trotter_update(ir, step, ekind, enerd, state, total_vir, mdatoms, &MassQ, trotter_seq, ettTSEQ4);
1435 /* now we know the scaling, we can compute the positions again again */
1436 copy_rvecn(cbuf, state->x, 0, state->natoms);
1438 bUpdateDoLR = (fr->bTwinRange && do_per_step(step, ir->nstcalclr));
1440 update_coords(fplog, step, ir, mdatoms, state, fr->bMolPBC, f,
1441 bUpdateDoLR, fr->f_twin, bCalcVir ? &fr->vir_twin_constr : NULL, fcd,
1442 ekind, M, upd, bInitStep, etrtPOSITION, cr, nrnb, constr, &top->idef);
1443 wallcycle_stop(wcycle, ewcUPDATE);
1445 /* do we need an extra constraint here? just need to copy out of state->v to upd->xp? */
1446 /* are the small terms in the shake_vir here due
1447 * to numerical errors, or are they important
1448 * physically? I'm thinking they are just errors, but not completely sure.
1449 * For now, will call without actually constraining, constr=NULL*/
1450 update_constraints(fplog, step, NULL, ir, mdatoms,
1451 state, fr->bMolPBC, graph, f,
1452 &top->idef, tmp_vir,
1453 cr, nrnb, wcycle, upd, NULL,
1458 /* this factor or 2 correction is necessary
1459 because half of the constraint force is removed
1460 in the vv step, so we have to double it. See
1461 the Redmine issue #1255. It is not yet clear
1462 if the factor of 2 is exact, or just a very
1463 good approximation, and this will be
1464 investigated. The next step is to see if this
1465 can be done adding a dhdl contribution from the
1466 rattle step, but this is somewhat more
1467 complicated with the current code. Will be
1468 investigated, hopefully for 4.6.3. However,
1469 this current solution is much better than
1470 having it completely wrong.
1472 enerd->term[F_DVDL_CONSTR] += 2*dvdl_constr;
1476 enerd->term[F_DVDL_CONSTR] += dvdl_constr;
1481 /* Need to unshift here */
1482 unshift_self(graph, state->box, state->x);
1487 wallcycle_start(wcycle, ewcVSITECONSTR);
1490 shift_self(graph, state->box, state->x);
1492 construct_vsites(vsite, state->x, ir->delta_t, state->v,
1493 top->idef.iparams, top->idef.il,
1494 fr->ePBC, fr->bMolPBC, cr, state->box);
1498 unshift_self(graph, state->box, state->x);
1500 wallcycle_stop(wcycle, ewcVSITECONSTR);
1503 /* ############## IF NOT VV, Calculate globals HERE ############ */
1504 /* With Leap-Frog we can skip compute_globals at
1505 * non-communication steps, but we need to calculate
1506 * the kinetic energy one step before communication.
1508 if (bGStat || (!EI_VV(ir->eI) && do_per_step(step+1, nstglobalcomm)))
1510 compute_globals(fplog, gstat, cr, ir, fr, ekind, state, state_global, mdatoms, nrnb, vcm,
1511 wcycle, enerd, force_vir, shake_vir, total_vir, pres, mu_tot,
1513 (step_rel % gs.nstms == 0) &&
1514 (multisim_nsteps < 0 || (step_rel < multisim_nsteps)),
1516 top_global, &bSumEkinhOld,
1518 | (!EI_VV(ir->eI) || bRerunMD ? CGLO_ENERGY : 0)
1519 | (!EI_VV(ir->eI) && bStopCM ? CGLO_STOPCM : 0)
1520 | (!EI_VV(ir->eI) ? CGLO_TEMPERATURE : 0)
1521 | (!EI_VV(ir->eI) || bRerunMD ? CGLO_PRESSURE : 0)
1526 /* ############# END CALC EKIN AND PRESSURE ################# */
1528 /* Note: this is OK, but there are some numerical precision issues with using the convergence of
1529 the virial that should probably be addressed eventually. state->veta has better properies,
1530 but what we actually need entering the new cycle is the new shake_vir value. Ideally, we could
1531 generate the new shake_vir, but test the veta value for convergence. This will take some thought. */
1533 if (ir->efep != efepNO && (!bVV || bRerunMD))
1535 /* Sum up the foreign energy and dhdl terms for md and sd.
1536 Currently done every step so that dhdl is correct in the .edr */
1537 sum_dhdl(enerd, state->lambda, ir->fepvals);
1539 update_box(fplog, step, ir, mdatoms, state, f,
1540 pcoupl_mu, nrnb, upd);
1542 /* ################# END UPDATE STEP 2 ################# */
1543 /* #### We now have r(t+dt) and v(t+dt/2) ############# */
1545 /* The coordinates (x) were unshifted in update */
1548 /* We will not sum ekinh_old,
1549 * so signal that we still have to do it.
1551 bSumEkinhOld = TRUE;
1554 /* ######### BEGIN PREPARING EDR OUTPUT ########### */
1556 /* use the directly determined last velocity, not actually the averaged half steps */
1557 if (bTrotter && ir->eI == eiVV)
1559 enerd->term[F_EKIN] = last_ekin;
1561 enerd->term[F_ETOT] = enerd->term[F_EPOT] + enerd->term[F_EKIN];
1565 enerd->term[F_ECONSERVED] = enerd->term[F_ETOT] + saved_conserved_quantity;
1569 enerd->term[F_ECONSERVED] = enerd->term[F_ETOT] + compute_conserved_from_auxiliary(ir, state, &MassQ);
1571 /* ######### END PREPARING EDR OUTPUT ########### */
1576 gmx_bool do_dr, do_or;
1578 if (fplog && do_log && bDoExpanded)
1580 /* only needed if doing expanded ensemble */
1581 PrintFreeEnergyInfoToFile(fplog, ir->fepvals, ir->expandedvals, ir->bSimTemp ? ir->simtempvals : NULL,
1582 &state_global->dfhist, state->fep_state, ir->nstlog, step);
1584 if (!(bStartingFromCpt && (EI_VV(ir->eI))))
1588 upd_mdebin(mdebin, bDoDHDL, TRUE,
1589 t, mdatoms->tmass, enerd, state,
1590 ir->fepvals, ir->expandedvals, lastbox,
1591 shake_vir, force_vir, total_vir, pres,
1592 ekind, mu_tot, constr);
1596 upd_mdebin_step(mdebin);
1599 do_dr = do_per_step(step, ir->nstdisreout);
1600 do_or = do_per_step(step, ir->nstorireout);
1602 print_ebin(mdoutf_get_fp_ene(outf), do_ene, do_dr, do_or, do_log ? fplog : NULL,
1604 eprNORMAL, bCompact, mdebin, fcd, groups, &(ir->opts));
1608 pull_print_output(ir->pull, step, t);
1611 if (do_per_step(step, ir->nstlog))
1613 if (fflush(fplog) != 0)
1615 gmx_fatal(FARGS, "Cannot flush logfile - maybe you are out of disk space?");
1621 /* Have to do this part _after_ outputting the logfile and the edr file */
1622 /* Gets written into the state at the beginning of next loop*/
1623 state->fep_state = lamnew;
1625 /* Print the remaining wall clock time for the run */
1626 if (MULTIMASTER(cr) &&
1627 (do_verbose || gmx_got_usr_signal()) &&
1632 fprintf(stderr, "\n");
1634 print_time(stderr, walltime_accounting, step, ir, cr);
1637 /* Ion/water position swapping.
1638 * Not done in last step since trajectory writing happens before this call
1639 * in the MD loop and exchanges would be lost anyway. */
1640 bNeedRepartition = FALSE;
1641 if ((ir->eSwapCoords != eswapNO) && (step > 0) && !bLastStep &&
1642 do_per_step(step, ir->swap->nstswap))
1644 bNeedRepartition = do_swapcoords(cr, step, t, ir, wcycle,
1645 bRerunMD ? rerun_fr.x : state->x,
1646 bRerunMD ? rerun_fr.box : state->box,
1647 top_global, MASTER(cr) && bVerbose, bRerunMD);
1649 if (bNeedRepartition && DOMAINDECOMP(cr))
1651 dd_collect_state(cr->dd, state, state_global);
1655 /* Replica exchange */
1659 bExchanged = replica_exchange(fplog, cr, repl_ex,
1660 state_global, enerd,
1664 if ( (bExchanged || bNeedRepartition) && DOMAINDECOMP(cr) )
1666 dd_partition_system(fplog, step, cr, TRUE, 1,
1667 state_global, top_global, ir,
1668 state, &f, mdatoms, top, fr,
1669 vsite, shellfc, constr,
1670 nrnb, wcycle, FALSE);
1675 bStartingFromCpt = FALSE;
1677 /* ####### SET VARIABLES FOR NEXT ITERATION IF THEY STILL NEED IT ###### */
1678 /* With all integrators, except VV, we need to retain the pressure
1679 * at the current step for coupling at the next step.
1681 if ((state->flags & (1<<estPRES_PREV)) &&
1683 (ir->nstpcouple > 0 && step % ir->nstpcouple == 0)))
1685 /* Store the pressure in t_state for pressure coupling
1686 * at the next MD step.
1688 copy_mat(pres, state->pres_prev);
1691 /* ####### END SET VARIABLES FOR NEXT ITERATION ###### */
1693 if ( (membed != NULL) && (!bLastStep) )
1695 rescale_membed(step_rel, membed, state_global->x);
1702 /* read next frame from input trajectory */
1703 bNotLastFrame = read_next_frame(oenv, status, &rerun_fr);
1708 rerun_parallel_comm(cr, &rerun_fr, &bNotLastFrame);
1712 cycles = wallcycle_stop(wcycle, ewcSTEP);
1713 if (DOMAINDECOMP(cr) && wcycle)
1715 dd_cycles_add(cr->dd, cycles, ddCyclStep);
1718 if (!bRerunMD || !rerun_fr.bStep)
1720 /* increase the MD step number */
1725 if (step_rel == wcycle_get_reset_counters(wcycle) ||
1726 gs.set[eglsRESETCOUNTERS] != 0)
1728 /* Reset all the counters related to performance over the run */
1729 reset_all_counters(fplog, cr, step, &step_rel, ir, wcycle, nrnb, walltime_accounting,
1730 use_GPU(fr->nbv) ? fr->nbv : NULL);
1731 wcycle_set_reset_counters(wcycle, -1);
1732 if (!(cr->duty & DUTY_PME))
1734 /* Tell our PME node to reset its counters */
1735 gmx_pme_send_resetcounters(cr, step);
1737 /* Correct max_hours for the elapsed time */
1738 max_hours -= elapsed_time/(60.0*60.0);
1739 bResetCountersHalfMaxH = FALSE;
1740 gs.set[eglsRESETCOUNTERS] = 0;
1743 /* If bIMD is TRUE, the master updates the IMD energy record and sends positions to VMD client */
1744 IMD_prep_energies_send_positions(ir->bIMD && MASTER(cr), bIMDstep, ir->imd, enerd, step, bCalcEner, wcycle);
1747 /* End of main MD loop */
1750 /* Closing TNG files can include compressing data. Therefore it is good to do that
1751 * before stopping the time measurements. */
1752 mdoutf_tng_close(outf);
1754 /* Stop measuring walltime */
1755 walltime_accounting_end(walltime_accounting);
1757 if (bRerunMD && MASTER(cr))
1762 if (!(cr->duty & DUTY_PME))
1764 /* Tell the PME only node to finish */
1765 gmx_pme_send_finish(cr);
1770 if (ir->nstcalcenergy > 0 && !bRerunMD)
1772 print_ebin(mdoutf_get_fp_ene(outf), FALSE, FALSE, FALSE, fplog, step, t,
1773 eprAVER, FALSE, mdebin, fcd, groups, &(ir->opts));
1782 pme_loadbal_done(pme_loadbal, cr, fplog, use_GPU(fr->nbv));
1785 if (shellfc && fplog)
1787 fprintf(fplog, "Fraction of iterations that converged: %.2f %%\n",
1788 (nconverged*100.0)/step_rel);
1789 fprintf(fplog, "Average number of force evaluations per MD step: %.2f\n\n",
1793 if (repl_ex_nst > 0 && MASTER(cr))
1795 print_replica_exchange_statistics(fplog, repl_ex);
1798 /* IMD cleanup, if bIMD is TRUE. */
1799 IMD_finalize(ir->bIMD, ir->imd);
1801 walltime_accounting_set_nsteps_done(walltime_accounting, step_rel);