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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,
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, cr, fplog, ir, state->box,
479 fr->ic, fr->pmedata, use_GPU(fr->nbv),
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 if (IR_TWINRANGE(*ir) && repl_ex_nst % ir->nstcalclr != 0)
519 /* We should exchange at nstcalclr steps to get correct integration */
520 gmx_fatal(FARGS, "The replica exchange period (%d) is not divisible by nstcalclr (%d)", repl_ex_nst, ir->nstcalclr);
523 if (ir->efep != efepNO)
525 /* Set free energy calculation frequency as the greatest common
526 * denominator of nstdhdl and repl_ex_nst.
527 * Check for nstcalclr with twin-range, since we need the long-range
528 * contribution to the free-energy at the correct (nstcalclr) steps.
530 nstfep = ir->fepvals->nstdhdl;
533 if (IR_TWINRANGE(*ir) &&
534 ir->expandedvals->nstexpanded % ir->nstcalclr != 0)
536 gmx_fatal(FARGS, "nstexpanded should be divisible by nstcalclr");
541 nstfep = gmx_greatest_common_divisor(repl_ex_nst, nstfep);
543 /* We checked divisibility of repl_ex_nst and nstcalclr above */
544 if (IR_TWINRANGE(*ir) && nstfep % ir->nstcalclr != 0)
546 gmx_incons("nstfep not divisible by nstcalclr");
550 /* Be REALLY careful about what flags you set here. You CANNOT assume
551 * this is the first step, since we might be restarting from a checkpoint,
552 * and in that case we should not do any modifications to the state.
554 bStopCM = (ir->comm_mode != ecmNO && !ir->bContinuation);
556 cglo_flags = (CGLO_TEMPERATURE | CGLO_GSTAT
557 | (bStopCM ? CGLO_STOPCM : 0)
558 | (bVV ? CGLO_PRESSURE : 0)
559 | (bVV ? CGLO_CONSTRAINT : 0)
560 | (bRerunMD ? CGLO_RERUNMD : 0)
561 | ((Flags & MD_READ_EKIN) ? CGLO_READEKIN : 0));
563 bSumEkinhOld = FALSE;
564 compute_globals(fplog, gstat, cr, ir, fr, ekind, state, state_global, mdatoms, nrnb, vcm,
565 NULL, enerd, force_vir, shake_vir, total_vir, pres, mu_tot,
566 constr, NULL, FALSE, state->box,
567 top_global, &bSumEkinhOld, cglo_flags);
568 if (ir->eI == eiVVAK)
570 /* a second call to get the half step temperature initialized as well */
571 /* we do the same call as above, but turn the pressure off -- internally to
572 compute_globals, this is recognized as a velocity verlet half-step
573 kinetic energy calculation. This minimized excess variables, but
574 perhaps loses some logic?*/
576 compute_globals(fplog, gstat, cr, ir, fr, ekind, state, state_global, mdatoms, nrnb, vcm,
577 NULL, enerd, force_vir, shake_vir, total_vir, pres, mu_tot,
578 constr, NULL, FALSE, state->box,
579 top_global, &bSumEkinhOld,
580 cglo_flags &~(CGLO_STOPCM | CGLO_PRESSURE));
583 /* Calculate the initial half step temperature, and save the ekinh_old */
584 if (!(Flags & MD_STARTFROMCPT))
586 for (i = 0; (i < ir->opts.ngtc); i++)
588 copy_mat(ekind->tcstat[i].ekinh, ekind->tcstat[i].ekinh_old);
593 enerd->term[F_TEMP] *= 2; /* result of averages being done over previous and current step,
594 and there is no previous step */
597 /* need to make an initiation call to get the Trotter variables set, as well as other constants for non-trotter
598 temperature control */
599 trotter_seq = init_npt_vars(ir, state, &MassQ, bTrotter);
603 if (constr && !ir->bContinuation && ir->eConstrAlg == econtLINCS)
606 "RMS relative constraint deviation after constraining: %.2e\n",
607 constr_rmsd(constr, FALSE));
609 if (EI_STATE_VELOCITY(ir->eI))
611 fprintf(fplog, "Initial temperature: %g K\n", enerd->term[F_TEMP]);
615 fprintf(stderr, "starting md rerun '%s', reading coordinates from"
616 " input trajectory '%s'\n\n",
617 *(top_global->name), opt2fn("-rerun", nfile, fnm));
620 fprintf(stderr, "Calculated time to finish depends on nsteps from "
621 "run input file,\nwhich may not correspond to the time "
622 "needed to process input trajectory.\n\n");
628 fprintf(stderr, "starting mdrun '%s'\n",
629 *(top_global->name));
632 sprintf(tbuf, "%8.1f", (ir->init_step+ir->nsteps)*ir->delta_t);
636 sprintf(tbuf, "%s", "infinite");
638 if (ir->init_step > 0)
640 fprintf(stderr, "%s steps, %s ps (continuing from step %s, %8.1f ps).\n",
641 gmx_step_str(ir->init_step+ir->nsteps, sbuf), tbuf,
642 gmx_step_str(ir->init_step, sbuf2),
643 ir->init_step*ir->delta_t);
647 fprintf(stderr, "%s steps, %s ps.\n",
648 gmx_step_str(ir->nsteps, sbuf), tbuf);
651 fprintf(fplog, "\n");
654 walltime_accounting_start(walltime_accounting);
655 wallcycle_start(wcycle, ewcRUN);
656 print_start(fplog, cr, walltime_accounting, "mdrun");
658 /* safest point to do file checkpointing is here. More general point would be immediately before integrator call */
660 chkpt_ret = fcCheckPointParallel( cr->nodeid,
664 gmx_fatal( 3, __FILE__, __LINE__, "Checkpoint error on step %d\n", 0 );
669 /***********************************************************
673 ************************************************************/
675 /* if rerunMD then read coordinates and velocities from input trajectory */
678 if (getenv("GMX_FORCE_UPDATE"))
686 bNotLastFrame = read_first_frame(oenv, &status,
687 opt2fn("-rerun", nfile, fnm),
688 &rerun_fr, TRX_NEED_X | TRX_READ_V);
689 if (rerun_fr.natoms != top_global->natoms)
692 "Number of atoms in trajectory (%d) does not match the "
693 "run input file (%d)\n",
694 rerun_fr.natoms, top_global->natoms);
696 if (ir->ePBC != epbcNONE)
700 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);
702 if (max_cutoff2(ir->ePBC, rerun_fr.box) < sqr(fr->rlistlong))
704 gmx_fatal(FARGS, "Rerun trajectory frame step %d time %f has too small box dimensions", rerun_fr.step, rerun_fr.time);
711 rerun_parallel_comm(cr, &rerun_fr, &bNotLastFrame);
714 if (ir->ePBC != epbcNONE)
716 /* Set the shift vectors.
717 * Necessary here when have a static box different from the tpr box.
719 calc_shifts(rerun_fr.box, fr->shift_vec);
723 /* loop over MD steps or if rerunMD to end of input trajectory */
725 /* Skip the first Nose-Hoover integration when we get the state from tpx */
726 bStateFromTPX = !bStateFromCP;
727 bInitStep = bFirstStep && (bStateFromTPX || bVV);
728 bStartingFromCpt = (Flags & MD_STARTFROMCPT) && bInitStep;
729 bSumEkinhOld = FALSE;
731 bNeedRepartition = FALSE;
733 init_global_signals(&gs, cr, ir, repl_ex_nst);
735 step = ir->init_step;
738 if (MULTISIM(cr) && (repl_ex_nst <= 0 ))
740 /* check how many steps are left in other sims */
741 multisim_nsteps = get_multisim_nsteps(cr, ir->nsteps);
745 /* and stop now if we should */
746 bLastStep = (bRerunMD || (ir->nsteps >= 0 && step_rel > ir->nsteps) ||
747 ((multisim_nsteps >= 0) && (step_rel >= multisim_nsteps )));
748 while (!bLastStep || (bRerunMD && bNotLastFrame))
751 /* Determine if this is a neighbor search step */
752 bNStList = (ir->nstlist > 0 && step % ir->nstlist == 0);
754 if (bPMETune && bNStList)
756 /* PME grid + cut-off optimization with GPUs or PME nodes */
757 pme_loadbal_do(pme_loadbal, cr,
758 (bVerbose && MASTER(cr)) ? stderr : NULL,
760 ir, fr, state, wcycle,
765 wallcycle_start(wcycle, ewcSTEP);
771 step = rerun_fr.step;
772 step_rel = step - ir->init_step;
785 bLastStep = (step_rel == ir->nsteps);
786 t = t0 + step*ir->delta_t;
789 if (ir->efep != efepNO || ir->bSimTemp)
791 /* find and set the current lambdas. If rerunning, we either read in a state, or a lambda value,
792 requiring different logic. */
794 set_current_lambdas(step, ir->fepvals, bRerunMD, &rerun_fr, state_global, state, lam0);
795 bDoDHDL = do_per_step(step, ir->fepvals->nstdhdl);
796 bDoFEP = ((ir->efep != efepNO) && do_per_step(step, nstfep));
797 bDoExpanded = (do_per_step(step, ir->expandedvals->nstexpanded)
798 && (ir->bExpanded) && (step > 0) && (!bStartingFromCpt));
801 bDoReplEx = ((repl_ex_nst > 0) && (step > 0) && !bLastStep &&
802 do_per_step(step, repl_ex_nst));
806 update_annealing_target_temp(&(ir->opts), t);
811 if (!DOMAINDECOMP(cr) || MASTER(cr))
813 for (i = 0; i < state_global->natoms; i++)
815 copy_rvec(rerun_fr.x[i], state_global->x[i]);
819 for (i = 0; i < state_global->natoms; i++)
821 copy_rvec(rerun_fr.v[i], state_global->v[i]);
826 for (i = 0; i < state_global->natoms; i++)
828 clear_rvec(state_global->v[i]);
832 fprintf(stderr, "\nWARNING: Some frames do not contain velocities.\n"
833 " Ekin, temperature and pressure are incorrect,\n"
834 " the virial will be incorrect when constraints are present.\n"
836 bRerunWarnNoV = FALSE;
840 copy_mat(rerun_fr.box, state_global->box);
841 copy_mat(state_global->box, state->box);
843 if (vsite && (Flags & MD_RERUN_VSITE))
845 if (DOMAINDECOMP(cr))
847 gmx_fatal(FARGS, "Vsite recalculation with -rerun is not implemented with domain decomposition, use a single rank");
851 /* Following is necessary because the graph may get out of sync
852 * with the coordinates if we only have every N'th coordinate set
854 mk_mshift(fplog, graph, fr->ePBC, state->box, state->x);
855 shift_self(graph, state->box, state->x);
857 construct_vsites(vsite, state->x, ir->delta_t, state->v,
858 top->idef.iparams, top->idef.il,
859 fr->ePBC, fr->bMolPBC, cr, state->box);
862 unshift_self(graph, state->box, state->x);
867 /* Stop Center of Mass motion */
868 bStopCM = (ir->comm_mode != ecmNO && do_per_step(step, ir->nstcomm));
872 /* for rerun MD always do Neighbour Searching */
873 bNS = (bFirstStep || ir->nstlist != 0);
878 /* Determine whether or not to do Neighbour Searching and LR */
879 bNS = (bFirstStep || bNStList || bExchanged || bNeedRepartition);
882 /* check whether we should stop because another simulation has
886 if ( (multisim_nsteps >= 0) && (step_rel >= multisim_nsteps) &&
887 (multisim_nsteps != ir->nsteps) )
894 "Stopping simulation %d because another one has finished\n",
898 gs.sig[eglsCHKPT] = 1;
903 /* < 0 means stop at next step, > 0 means stop at next NS step */
904 if ( (gs.set[eglsSTOPCOND] < 0) ||
905 ( (gs.set[eglsSTOPCOND] > 0) && (bNStList || ir->nstlist == 0) ) )
910 /* Determine whether or not to update the Born radii if doing GB */
911 bBornRadii = bFirstStep;
912 if (ir->implicit_solvent && (step % ir->nstgbradii == 0))
917 do_log = do_per_step(step, ir->nstlog) || bFirstStep || bLastStep;
918 do_verbose = bVerbose &&
919 (step % stepout == 0 || bFirstStep || bLastStep);
921 if (bNS && !(bFirstStep && ir->bContinuation && !bRerunMD))
929 bMasterState = FALSE;
930 /* Correct the new box if it is too skewed */
931 if (DYNAMIC_BOX(*ir))
933 if (correct_box(fplog, step, state->box, graph))
938 if (DOMAINDECOMP(cr) && bMasterState)
940 dd_collect_state(cr->dd, state, state_global);
944 if (DOMAINDECOMP(cr))
946 /* Repartition the domain decomposition */
947 dd_partition_system(fplog, step, cr,
948 bMasterState, nstglobalcomm,
949 state_global, top_global, ir,
950 state, &f, mdatoms, top, fr,
951 vsite, shellfc, constr,
953 do_verbose && !bPMETunePrinting);
957 if (MASTER(cr) && do_log)
959 print_ebin_header(fplog, step, t, state->lambda[efptFEP]); /* can we improve the information printed here? */
962 if (ir->efep != efepNO)
964 update_mdatoms(mdatoms, state->lambda[efptMASS]);
967 if ((bRerunMD && rerun_fr.bV) || bExchanged)
970 /* We need the kinetic energy at minus the half step for determining
971 * the full step kinetic energy and possibly for T-coupling.*/
972 /* This may not be quite working correctly yet . . . . */
973 compute_globals(fplog, gstat, cr, ir, fr, ekind, state, state_global, mdatoms, nrnb, vcm,
974 wcycle, enerd, NULL, NULL, NULL, NULL, mu_tot,
975 constr, NULL, FALSE, state->box,
976 top_global, &bSumEkinhOld,
977 CGLO_RERUNMD | CGLO_GSTAT | CGLO_TEMPERATURE);
979 clear_mat(force_vir);
981 /* We write a checkpoint at this MD step when:
982 * either at an NS step when we signalled through gs,
983 * or at the last step (but not when we do not want confout),
984 * but never at the first step or with rerun.
986 bCPT = (((gs.set[eglsCHKPT] && (bNS || ir->nstlist == 0)) ||
987 (bLastStep && (Flags & MD_CONFOUT))) &&
988 step > ir->init_step && !bRerunMD);
991 gs.set[eglsCHKPT] = 0;
994 /* Determine the energy and pressure:
995 * at nstcalcenergy steps and at energy output steps (set below).
997 if (EI_VV(ir->eI) && (!bInitStep))
999 /* for vv, the first half of the integration actually corresponds
1000 to the previous step. bCalcEner is only required to be evaluated on the 'next' step,
1001 but the virial needs to be calculated on both the current step and the 'next' step. Future
1002 reorganization may be able to get rid of one of the bCalcVir=TRUE steps. */
1004 bCalcEner = do_per_step(step-1, ir->nstcalcenergy);
1005 bCalcVir = bCalcEner ||
1006 (ir->epc != epcNO && (do_per_step(step, ir->nstpcouple) || do_per_step(step-1, ir->nstpcouple)));
1010 bCalcEner = do_per_step(step, ir->nstcalcenergy);
1011 bCalcVir = bCalcEner ||
1012 (ir->epc != epcNO && do_per_step(step, ir->nstpcouple));
1015 /* Do we need global communication ? */
1016 bGStat = (bCalcVir || bCalcEner || bStopCM ||
1017 do_per_step(step, nstglobalcomm) ||
1018 (bVV && IR_NVT_TROTTER(ir) && do_per_step(step-1, nstglobalcomm)));
1020 do_ene = (do_per_step(step, ir->nstenergy) || bLastStep);
1022 if (do_ene || do_log || bDoReplEx)
1029 /* these CGLO_ options remain the same throughout the iteration */
1030 cglo_flags = ((bRerunMD ? CGLO_RERUNMD : 0) |
1031 (bGStat ? CGLO_GSTAT : 0)
1034 force_flags = (GMX_FORCE_STATECHANGED |
1035 ((DYNAMIC_BOX(*ir) || bRerunMD) ? GMX_FORCE_DYNAMICBOX : 0) |
1036 GMX_FORCE_ALLFORCES |
1038 (bCalcVir ? GMX_FORCE_VIRIAL : 0) |
1039 (bCalcEner ? GMX_FORCE_ENERGY : 0) |
1040 (bDoFEP ? GMX_FORCE_DHDL : 0)
1045 if (do_per_step(step, ir->nstcalclr))
1047 force_flags |= GMX_FORCE_DO_LR;
1053 /* Now is the time to relax the shells */
1054 count = relax_shell_flexcon(fplog, cr, bVerbose, step,
1055 ir, bNS, force_flags,
1058 state, f, force_vir, mdatoms,
1059 nrnb, wcycle, graph, groups,
1060 shellfc, fr, bBornRadii, t, mu_tot,
1062 mdoutf_get_fp_field(outf));
1072 /* The coordinates (x) are shifted (to get whole molecules)
1074 * This is parallellized as well, and does communication too.
1075 * Check comments in sim_util.c
1077 do_force(fplog, cr, ir, step, nrnb, wcycle, top, groups,
1078 state->box, state->x, &state->hist,
1079 f, force_vir, mdatoms, enerd, fcd,
1080 state->lambda, graph,
1081 fr, vsite, mu_tot, t, mdoutf_get_fp_field(outf), ed, bBornRadii,
1082 (bNS ? GMX_FORCE_NS : 0) | force_flags);
1085 if (bVV && !bStartingFromCpt && !bRerunMD)
1086 /* ############### START FIRST UPDATE HALF-STEP FOR VV METHODS############### */
1090 wallcycle_start(wcycle, ewcUPDATE);
1091 if (ir->eI == eiVV && bInitStep)
1093 /* if using velocity verlet with full time step Ekin,
1094 * take the first half step only to compute the
1095 * virial for the first step. From there,
1096 * revert back to the initial coordinates
1097 * so that the input is actually the initial step.
1099 snew(vbuf, state->natoms);
1100 copy_rvecn(state->v, vbuf, 0, state->natoms); /* should make this better for parallelizing? */
1104 /* this is for NHC in the Ekin(t+dt/2) version of vv */
1105 trotter_update(ir, step, ekind, enerd, state, total_vir, mdatoms, &MassQ, trotter_seq, ettTSEQ1);
1108 /* If we are using twin-range interactions where the long-range component
1109 * is only evaluated every nstcalclr>1 steps, we should do a special update
1110 * step to combine the long-range forces on these steps.
1111 * For nstcalclr=1 this is not done, since the forces would have been added
1112 * directly to the short-range forces already.
1114 * TODO Remove various aspects of VV+twin-range in master
1115 * branch, because VV integrators did not ever support
1116 * twin-range multiple time stepping with constraints.
1118 bUpdateDoLR = (fr->bTwinRange && do_per_step(step, ir->nstcalclr));
1120 update_coords(fplog, step, ir, mdatoms, state, fr->bMolPBC,
1121 f, bUpdateDoLR, fr->f_twin, bCalcVir ? &fr->vir_twin_constr : NULL, fcd,
1122 ekind, M, upd, bInitStep, etrtVELOCITY1,
1123 cr, nrnb, constr, &top->idef);
1125 if (!bRerunMD || rerun_fr.bV || bForceUpdate) /* Why is rerun_fr.bV here? Unclear. */
1127 wallcycle_stop(wcycle, ewcUPDATE);
1128 update_constraints(fplog, step, NULL, ir, mdatoms,
1129 state, fr->bMolPBC, graph, f,
1130 &top->idef, shake_vir,
1131 cr, nrnb, wcycle, upd, constr,
1133 wallcycle_start(wcycle, ewcUPDATE);
1134 if (bCalcVir && bUpdateDoLR && ir->nstcalclr > 1)
1136 /* Correct the virial for multiple time stepping */
1137 m_sub(shake_vir, fr->vir_twin_constr, shake_vir);
1142 /* Need to unshift here if a do_force has been
1143 called in the previous step */
1144 unshift_self(graph, state->box, state->x);
1146 /* if VV, compute the pressure and constraints */
1147 /* For VV2, we strictly only need this if using pressure
1148 * control, but we really would like to have accurate pressures
1150 * Think about ways around this in the future?
1151 * For now, keep this choice in comments.
1153 /*bPres = (ir->eI==eiVV || IR_NPT_TROTTER(ir)); */
1154 /*bTemp = ((ir->eI==eiVV &&(!bInitStep)) || (ir->eI==eiVVAK && IR_NPT_TROTTER(ir)));*/
1156 bTemp = ((ir->eI == eiVV && (!bInitStep)) || (ir->eI == eiVVAK));
1157 if (bCalcEner && ir->eI == eiVVAK)
1159 bSumEkinhOld = TRUE;
1161 /* for vv, the first half of the integration actually corresponds to the previous step.
1162 So we need information from the last step in the first half of the integration */
1163 if (bGStat || do_per_step(step-1, nstglobalcomm))
1165 wallcycle_stop(wcycle, ewcUPDATE);
1166 compute_globals(fplog, gstat, cr, ir, fr, ekind, state, state_global, mdatoms, nrnb, vcm,
1167 wcycle, enerd, force_vir, shake_vir, total_vir, pres, mu_tot,
1168 constr, NULL, FALSE, state->box,
1169 top_global, &bSumEkinhOld,
1172 | (bTemp ? CGLO_TEMPERATURE : 0)
1173 | (bPres ? CGLO_PRESSURE : 0)
1174 | (bPres ? CGLO_CONSTRAINT : 0)
1177 /* explanation of above:
1178 a) We compute Ekin at the full time step
1179 if 1) we are using the AveVel Ekin, and it's not the
1180 initial step, or 2) if we are using AveEkin, but need the full
1181 time step kinetic energy for the pressure (always true now, since we want accurate statistics).
1182 b) If we are using EkinAveEkin for the kinetic energy for the temperature control, we still feed in
1183 EkinAveVel because it's needed for the pressure */
1184 wallcycle_start(wcycle, ewcUPDATE);
1186 /* temperature scaling and pressure scaling to produce the extended variables at t+dt */
1191 m_add(force_vir, shake_vir, total_vir); /* we need the un-dispersion corrected total vir here */
1192 trotter_update(ir, step, ekind, enerd, state, total_vir, mdatoms, &MassQ, trotter_seq, ettTSEQ2);
1198 wallcycle_stop(wcycle, ewcUPDATE);
1199 /* We need the kinetic energy at minus the half step for determining
1200 * the full step kinetic energy and possibly for T-coupling.*/
1201 /* This may not be quite working correctly yet . . . . */
1202 compute_globals(fplog, gstat, cr, ir, fr, ekind, state, state_global, mdatoms, nrnb, vcm,
1203 wcycle, enerd, NULL, NULL, NULL, NULL, mu_tot,
1204 constr, NULL, FALSE, state->box,
1205 top_global, &bSumEkinhOld,
1206 CGLO_RERUNMD | CGLO_GSTAT | CGLO_TEMPERATURE);
1207 wallcycle_start(wcycle, ewcUPDATE);
1211 if (bTrotter && !bInitStep)
1213 copy_mat(shake_vir, state->svir_prev);
1214 copy_mat(force_vir, state->fvir_prev);
1215 if (IR_NVT_TROTTER(ir) && ir->eI == eiVV)
1217 /* update temperature and kinetic energy now that step is over - this is the v(t+dt) point */
1218 enerd->term[F_TEMP] = sum_ekin(&(ir->opts), ekind, NULL, (ir->eI == eiVV), FALSE);
1219 enerd->term[F_EKIN] = trace(ekind->ekin);
1222 /* if it's the initial step, we performed this first step just to get the constraint virial */
1223 if (ir->eI == eiVV && bInitStep)
1225 copy_rvecn(vbuf, state->v, 0, state->natoms);
1228 wallcycle_stop(wcycle, ewcUPDATE);
1231 /* compute the conserved quantity */
1234 saved_conserved_quantity = compute_conserved_from_auxiliary(ir, state, &MassQ);
1237 last_ekin = enerd->term[F_EKIN];
1239 if ((ir->eDispCorr != edispcEnerPres) && (ir->eDispCorr != edispcAllEnerPres))
1241 saved_conserved_quantity -= enerd->term[F_DISPCORR];
1243 /* sum up the foreign energy and dhdl terms for vv. currently done every step so that dhdl is correct in the .edr */
1244 if (ir->efep != efepNO && !bRerunMD)
1246 sum_dhdl(enerd, state->lambda, ir->fepvals);
1250 /* ######## END FIRST UPDATE STEP ############## */
1251 /* ######## If doing VV, we now have v(dt) ###### */
1254 /* perform extended ensemble sampling in lambda - we don't
1255 actually move to the new state before outputting
1256 statistics, but if performing simulated tempering, we
1257 do update the velocities and the tau_t. */
1259 lamnew = ExpandedEnsembleDynamics(fplog, ir, enerd, state, &MassQ, state->fep_state, &state->dfhist, step, state->v, mdatoms);
1260 /* history is maintained in state->dfhist, but state_global is what is sent to trajectory and log output */
1261 copy_df_history(&state_global->dfhist, &state->dfhist);
1264 /* Now we have the energies and forces corresponding to the
1265 * coordinates at time t. We must output all of this before
1268 do_md_trajectory_writing(fplog, cr, nfile, fnm, step, step_rel, t,
1269 ir, state, state_global, top_global, fr,
1270 outf, mdebin, ekind, f, f_global,
1272 bCPT, bRerunMD, bLastStep, (Flags & MD_CONFOUT),
1274 /* Check if IMD step and do IMD communication, if bIMD is TRUE. */
1275 bIMDstep = do_IMD(ir->bIMD, step, cr, bNS, state->box, state->x, ir, t, wcycle);
1277 /* kludge -- virial is lost with restart for NPT control. Must restart */
1278 if (bStartingFromCpt && bVV)
1280 copy_mat(state->svir_prev, shake_vir);
1281 copy_mat(state->fvir_prev, force_vir);
1284 elapsed_time = walltime_accounting_get_current_elapsed_time(walltime_accounting);
1286 /* Check whether everything is still allright */
1287 if (((int)gmx_get_stop_condition() > handled_stop_condition)
1288 #ifdef GMX_THREAD_MPI
1293 /* this is just make gs.sig compatible with the hack
1294 of sending signals around by MPI_Reduce with together with
1296 if (gmx_get_stop_condition() == gmx_stop_cond_next_ns)
1298 gs.sig[eglsSTOPCOND] = 1;
1300 if (gmx_get_stop_condition() == gmx_stop_cond_next)
1302 gs.sig[eglsSTOPCOND] = -1;
1304 /* < 0 means stop at next step, > 0 means stop at next NS step */
1308 "\n\nReceived the %s signal, stopping at the next %sstep\n\n",
1309 gmx_get_signal_name(),
1310 gs.sig[eglsSTOPCOND] == 1 ? "NS " : "");
1314 "\n\nReceived the %s signal, stopping at the next %sstep\n\n",
1315 gmx_get_signal_name(),
1316 gs.sig[eglsSTOPCOND] == 1 ? "NS " : "");
1318 handled_stop_condition = (int)gmx_get_stop_condition();
1320 else if (MASTER(cr) && (bNS || ir->nstlist <= 0) &&
1321 (max_hours > 0 && elapsed_time > max_hours*60.0*60.0*0.99) &&
1322 gs.sig[eglsSTOPCOND] == 0 && gs.set[eglsSTOPCOND] == 0)
1324 /* Signal to terminate the run */
1325 gs.sig[eglsSTOPCOND] = 1;
1328 fprintf(fplog, "\nStep %s: Run time exceeded %.3f hours, will terminate the run\n", gmx_step_str(step, sbuf), max_hours*0.99);
1330 fprintf(stderr, "\nStep %s: Run time exceeded %.3f hours, will terminate the run\n", gmx_step_str(step, sbuf), max_hours*0.99);
1333 if (bResetCountersHalfMaxH && MASTER(cr) &&
1334 elapsed_time > max_hours*60.0*60.0*0.495)
1336 gs.sig[eglsRESETCOUNTERS] = 1;
1339 /* In parallel we only have to check for checkpointing in steps
1340 * where we do global communication,
1341 * otherwise the other nodes don't know.
1343 if (MASTER(cr) && ((bGStat || !PAR(cr)) &&
1346 elapsed_time >= nchkpt*cpt_period*60.0)) &&
1347 gs.set[eglsCHKPT] == 0)
1349 gs.sig[eglsCHKPT] = 1;
1352 /* at the start of step, randomize or scale the velocities (trotter done elsewhere) */
1357 update_tcouple(step, ir, state, ekind, &MassQ, mdatoms);
1359 if (ETC_ANDERSEN(ir->etc)) /* keep this outside of update_tcouple because of the extra info required to pass */
1361 gmx_bool bIfRandomize;
1362 bIfRandomize = update_randomize_velocities(ir, step, cr, mdatoms, state, upd, constr);
1363 /* if we have constraints, we have to remove the kinetic energy parallel to the bonds */
1364 if (constr && bIfRandomize)
1366 update_constraints(fplog, step, NULL, ir, mdatoms,
1367 state, fr->bMolPBC, graph, f,
1368 &top->idef, tmp_vir,
1369 cr, nrnb, wcycle, upd, constr,
1374 /* ######### START SECOND UPDATE STEP ################# */
1375 /* Box is changed in update() when we do pressure coupling,
1376 * but we should still use the old box for energy corrections and when
1377 * writing it to the energy file, so it matches the trajectory files for
1378 * the same timestep above. Make a copy in a separate array.
1380 copy_mat(state->box, lastbox);
1384 if (!bRerunMD || rerun_fr.bV || bForceUpdate)
1386 wallcycle_start(wcycle, ewcUPDATE);
1387 /* UPDATE PRESSURE VARIABLES IN TROTTER FORMULATION WITH CONSTRAINTS */
1390 trotter_update(ir, step, ekind, enerd, state, total_vir, mdatoms, &MassQ, trotter_seq, ettTSEQ3);
1391 /* We can only do Berendsen coupling after we have summed
1392 * the kinetic energy or virial. Since the happens
1393 * in global_state after update, we should only do it at
1394 * step % nstlist = 1 with bGStatEveryStep=FALSE.
1399 update_tcouple(step, ir, state, ekind, &MassQ, mdatoms);
1400 update_pcouple(fplog, step, ir, state, pcoupl_mu, M, bInitStep);
1405 bUpdateDoLR = (fr->bTwinRange && do_per_step(step, ir->nstcalclr));
1407 /* velocity half-step update */
1408 update_coords(fplog, step, ir, mdatoms, state, fr->bMolPBC, f,
1409 bUpdateDoLR, fr->f_twin, bCalcVir ? &fr->vir_twin_constr : NULL, fcd,
1410 ekind, M, upd, FALSE, etrtVELOCITY2,
1411 cr, nrnb, constr, &top->idef);
1414 /* Above, initialize just copies ekinh into ekin,
1415 * it doesn't copy position (for VV),
1416 * and entire integrator for MD.
1419 if (ir->eI == eiVVAK)
1421 /* We probably only need md->homenr, not state->natoms */
1422 if (state->natoms > cbuf_nalloc)
1424 cbuf_nalloc = state->natoms;
1425 srenew(cbuf, cbuf_nalloc);
1427 copy_rvecn(state->x, cbuf, 0, state->natoms);
1429 bUpdateDoLR = (fr->bTwinRange && do_per_step(step, ir->nstcalclr));
1431 update_coords(fplog, step, ir, mdatoms, state, fr->bMolPBC, f,
1432 bUpdateDoLR, fr->f_twin, bCalcVir ? &fr->vir_twin_constr : NULL, fcd,
1433 ekind, M, upd, bInitStep, etrtPOSITION, cr, nrnb, constr, &top->idef);
1434 wallcycle_stop(wcycle, ewcUPDATE);
1436 update_constraints(fplog, step, &dvdl_constr, ir, mdatoms, state,
1437 fr->bMolPBC, graph, f,
1438 &top->idef, shake_vir,
1439 cr, nrnb, wcycle, upd, constr,
1442 if (bCalcVir && bUpdateDoLR && ir->nstcalclr > 1)
1444 /* Correct the virial for multiple time stepping */
1445 m_sub(shake_vir, fr->vir_twin_constr, shake_vir);
1448 if (ir->eI == eiVVAK)
1450 /* erase F_EKIN and F_TEMP here? */
1451 /* just compute the kinetic energy at the half step to perform a trotter step */
1452 compute_globals(fplog, gstat, cr, ir, fr, ekind, state, state_global, mdatoms, nrnb, vcm,
1453 wcycle, enerd, force_vir, shake_vir, total_vir, pres, mu_tot,
1454 constr, NULL, FALSE, lastbox,
1455 top_global, &bSumEkinhOld,
1456 cglo_flags | CGLO_TEMPERATURE
1458 wallcycle_start(wcycle, ewcUPDATE);
1459 trotter_update(ir, step, ekind, enerd, state, total_vir, mdatoms, &MassQ, trotter_seq, ettTSEQ4);
1460 /* now we know the scaling, we can compute the positions again again */
1461 copy_rvecn(cbuf, state->x, 0, state->natoms);
1463 bUpdateDoLR = (fr->bTwinRange && do_per_step(step, ir->nstcalclr));
1465 update_coords(fplog, step, ir, mdatoms, state, fr->bMolPBC, f,
1466 bUpdateDoLR, fr->f_twin, bCalcVir ? &fr->vir_twin_constr : NULL, fcd,
1467 ekind, M, upd, bInitStep, etrtPOSITION, cr, nrnb, constr, &top->idef);
1468 wallcycle_stop(wcycle, ewcUPDATE);
1470 /* do we need an extra constraint here? just need to copy out of state->v to upd->xp? */
1471 /* are the small terms in the shake_vir here due
1472 * to numerical errors, or are they important
1473 * physically? I'm thinking they are just errors, but not completely sure.
1474 * For now, will call without actually constraining, constr=NULL*/
1475 update_constraints(fplog, step, NULL, ir, mdatoms,
1476 state, fr->bMolPBC, graph, f,
1477 &top->idef, tmp_vir,
1478 cr, nrnb, wcycle, upd, NULL,
1483 /* this factor or 2 correction is necessary
1484 because half of the constraint force is removed
1485 in the vv step, so we have to double it. See
1486 the Redmine issue #1255. It is not yet clear
1487 if the factor of 2 is exact, or just a very
1488 good approximation, and this will be
1489 investigated. The next step is to see if this
1490 can be done adding a dhdl contribution from the
1491 rattle step, but this is somewhat more
1492 complicated with the current code. Will be
1493 investigated, hopefully for 4.6.3. However,
1494 this current solution is much better than
1495 having it completely wrong.
1497 enerd->term[F_DVDL_CONSTR] += 2*dvdl_constr;
1501 enerd->term[F_DVDL_CONSTR] += dvdl_constr;
1506 /* Need to unshift here */
1507 unshift_self(graph, state->box, state->x);
1512 wallcycle_start(wcycle, ewcVSITECONSTR);
1515 shift_self(graph, state->box, state->x);
1517 construct_vsites(vsite, state->x, ir->delta_t, state->v,
1518 top->idef.iparams, top->idef.il,
1519 fr->ePBC, fr->bMolPBC, cr, state->box);
1523 unshift_self(graph, state->box, state->x);
1525 wallcycle_stop(wcycle, ewcVSITECONSTR);
1528 /* ############## IF NOT VV, Calculate globals HERE ############ */
1529 /* With Leap-Frog we can skip compute_globals at
1530 * non-communication steps, but we need to calculate
1531 * the kinetic energy one step before communication.
1533 if (bGStat || (!EI_VV(ir->eI) && do_per_step(step+1, nstglobalcomm)))
1535 compute_globals(fplog, gstat, cr, ir, fr, ekind, state, state_global, mdatoms, nrnb, vcm,
1536 wcycle, enerd, force_vir, shake_vir, total_vir, pres, mu_tot,
1538 (step_rel % gs.nstms == 0) &&
1539 (multisim_nsteps < 0 || (step_rel < multisim_nsteps)),
1541 top_global, &bSumEkinhOld,
1543 | (!EI_VV(ir->eI) || bRerunMD ? CGLO_ENERGY : 0)
1544 | (!EI_VV(ir->eI) && bStopCM ? CGLO_STOPCM : 0)
1545 | (!EI_VV(ir->eI) ? CGLO_TEMPERATURE : 0)
1546 | (!EI_VV(ir->eI) || bRerunMD ? CGLO_PRESSURE : 0)
1551 /* ############# END CALC EKIN AND PRESSURE ################# */
1553 /* Note: this is OK, but there are some numerical precision issues with using the convergence of
1554 the virial that should probably be addressed eventually. state->veta has better properies,
1555 but what we actually need entering the new cycle is the new shake_vir value. Ideally, we could
1556 generate the new shake_vir, but test the veta value for convergence. This will take some thought. */
1558 if (ir->efep != efepNO && (!bVV || bRerunMD))
1560 /* Sum up the foreign energy and dhdl terms for md and sd.
1561 Currently done every step so that dhdl is correct in the .edr */
1562 sum_dhdl(enerd, state->lambda, ir->fepvals);
1564 update_box(fplog, step, ir, mdatoms, state, f,
1565 pcoupl_mu, nrnb, upd);
1567 /* ################# END UPDATE STEP 2 ################# */
1568 /* #### We now have r(t+dt) and v(t+dt/2) ############# */
1570 /* The coordinates (x) were unshifted in update */
1573 /* We will not sum ekinh_old,
1574 * so signal that we still have to do it.
1576 bSumEkinhOld = TRUE;
1579 /* ######### BEGIN PREPARING EDR OUTPUT ########### */
1581 /* use the directly determined last velocity, not actually the averaged half steps */
1582 if (bTrotter && ir->eI == eiVV)
1584 enerd->term[F_EKIN] = last_ekin;
1586 enerd->term[F_ETOT] = enerd->term[F_EPOT] + enerd->term[F_EKIN];
1590 enerd->term[F_ECONSERVED] = enerd->term[F_ETOT] + saved_conserved_quantity;
1594 enerd->term[F_ECONSERVED] = enerd->term[F_ETOT] + compute_conserved_from_auxiliary(ir, state, &MassQ);
1596 /* ######### END PREPARING EDR OUTPUT ########### */
1601 gmx_bool do_dr, do_or;
1603 if (fplog && do_log && bDoExpanded)
1605 /* only needed if doing expanded ensemble */
1606 PrintFreeEnergyInfoToFile(fplog, ir->fepvals, ir->expandedvals, ir->bSimTemp ? ir->simtempvals : NULL,
1607 &state_global->dfhist, state->fep_state, ir->nstlog, step);
1609 if (!(bStartingFromCpt && (EI_VV(ir->eI))))
1613 upd_mdebin(mdebin, bDoDHDL, TRUE,
1614 t, mdatoms->tmass, enerd, state,
1615 ir->fepvals, ir->expandedvals, lastbox,
1616 shake_vir, force_vir, total_vir, pres,
1617 ekind, mu_tot, constr);
1621 upd_mdebin_step(mdebin);
1624 do_dr = do_per_step(step, ir->nstdisreout);
1625 do_or = do_per_step(step, ir->nstorireout);
1627 print_ebin(mdoutf_get_fp_ene(outf), do_ene, do_dr, do_or, do_log ? fplog : NULL,
1629 eprNORMAL, bCompact, mdebin, fcd, groups, &(ir->opts));
1633 pull_print_output(ir->pull_work, step, t);
1636 if (do_per_step(step, ir->nstlog))
1638 if (fflush(fplog) != 0)
1640 gmx_fatal(FARGS, "Cannot flush logfile - maybe you are out of disk space?");
1646 /* Have to do this part _after_ outputting the logfile and the edr file */
1647 /* Gets written into the state at the beginning of next loop*/
1648 state->fep_state = lamnew;
1650 /* Print the remaining wall clock time for the run */
1651 if (MULTIMASTER(cr) &&
1652 (do_verbose || gmx_got_usr_signal()) &&
1657 fprintf(stderr, "\n");
1659 print_time(stderr, walltime_accounting, step, ir, cr);
1662 /* Ion/water position swapping.
1663 * Not done in last step since trajectory writing happens before this call
1664 * in the MD loop and exchanges would be lost anyway. */
1665 bNeedRepartition = FALSE;
1666 if ((ir->eSwapCoords != eswapNO) && (step > 0) && !bLastStep &&
1667 do_per_step(step, ir->swap->nstswap))
1669 bNeedRepartition = do_swapcoords(cr, step, t, ir, wcycle,
1670 bRerunMD ? rerun_fr.x : state->x,
1671 bRerunMD ? rerun_fr.box : state->box,
1672 top_global, MASTER(cr) && bVerbose, bRerunMD);
1674 if (bNeedRepartition && DOMAINDECOMP(cr))
1676 dd_collect_state(cr->dd, state, state_global);
1680 /* Replica exchange */
1684 bExchanged = replica_exchange(fplog, cr, repl_ex,
1685 state_global, enerd,
1689 if ( (bExchanged || bNeedRepartition) && DOMAINDECOMP(cr) )
1691 dd_partition_system(fplog, step, cr, TRUE, 1,
1692 state_global, top_global, ir,
1693 state, &f, mdatoms, top, fr,
1694 vsite, shellfc, constr,
1695 nrnb, wcycle, FALSE);
1700 bStartingFromCpt = FALSE;
1702 /* ####### SET VARIABLES FOR NEXT ITERATION IF THEY STILL NEED IT ###### */
1703 /* With all integrators, except VV, we need to retain the pressure
1704 * at the current step for coupling at the next step.
1706 if ((state->flags & (1<<estPRES_PREV)) &&
1708 (ir->nstpcouple > 0 && step % ir->nstpcouple == 0)))
1710 /* Store the pressure in t_state for pressure coupling
1711 * at the next MD step.
1713 copy_mat(pres, state->pres_prev);
1716 /* ####### END SET VARIABLES FOR NEXT ITERATION ###### */
1718 if ( (membed != NULL) && (!bLastStep) )
1720 rescale_membed(step_rel, membed, state_global->x);
1727 /* read next frame from input trajectory */
1728 bNotLastFrame = read_next_frame(oenv, status, &rerun_fr);
1733 rerun_parallel_comm(cr, &rerun_fr, &bNotLastFrame);
1737 cycles = wallcycle_stop(wcycle, ewcSTEP);
1738 if (DOMAINDECOMP(cr) && wcycle)
1740 dd_cycles_add(cr->dd, cycles, ddCyclStep);
1743 if (!bRerunMD || !rerun_fr.bStep)
1745 /* increase the MD step number */
1750 if (step_rel == wcycle_get_reset_counters(wcycle) ||
1751 gs.set[eglsRESETCOUNTERS] != 0)
1753 /* Reset all the counters related to performance over the run */
1754 reset_all_counters(fplog, cr, step, &step_rel, ir, wcycle, nrnb, walltime_accounting,
1755 use_GPU(fr->nbv) ? fr->nbv : NULL);
1756 wcycle_set_reset_counters(wcycle, -1);
1757 if (!(cr->duty & DUTY_PME))
1759 /* Tell our PME node to reset its counters */
1760 gmx_pme_send_resetcounters(cr, step);
1762 /* Correct max_hours for the elapsed time */
1763 max_hours -= elapsed_time/(60.0*60.0);
1764 bResetCountersHalfMaxH = FALSE;
1765 gs.set[eglsRESETCOUNTERS] = 0;
1768 /* If bIMD is TRUE, the master updates the IMD energy record and sends positions to VMD client */
1769 IMD_prep_energies_send_positions(ir->bIMD && MASTER(cr), bIMDstep, ir->imd, enerd, step, bCalcEner, wcycle);
1772 /* End of main MD loop */
1775 /* Closing TNG files can include compressing data. Therefore it is good to do that
1776 * before stopping the time measurements. */
1777 mdoutf_tng_close(outf);
1779 /* Stop measuring walltime */
1780 walltime_accounting_end(walltime_accounting);
1782 if (bRerunMD && MASTER(cr))
1787 if (!(cr->duty & DUTY_PME))
1789 /* Tell the PME only node to finish */
1790 gmx_pme_send_finish(cr);
1795 if (ir->nstcalcenergy > 0 && !bRerunMD)
1797 print_ebin(mdoutf_get_fp_ene(outf), FALSE, FALSE, FALSE, fplog, step, t,
1798 eprAVER, FALSE, mdebin, fcd, groups, &(ir->opts));
1807 pme_loadbal_done(pme_loadbal, cr, fplog, use_GPU(fr->nbv));
1810 if (shellfc && fplog)
1812 fprintf(fplog, "Fraction of iterations that converged: %.2f %%\n",
1813 (nconverged*100.0)/step_rel);
1814 fprintf(fplog, "Average number of force evaluations per MD step: %.2f\n\n",
1818 if (repl_ex_nst > 0 && MASTER(cr))
1820 print_replica_exchange_statistics(fplog, repl_ex);
1823 /* IMD cleanup, if bIMD is TRUE. */
1824 IMD_finalize(ir->bIMD, ir->imd);
1826 walltime_accounting_set_nsteps_done(walltime_accounting, step_rel);