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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));
136 nbnxn_gpu_reset_timings(nbv);
138 wallcycle_stop(wcycle, ewcRUN);
139 wallcycle_reset_all(wcycle);
140 if (DOMAINDECOMP(cr))
142 reset_dd_statistics_counters(cr->dd);
145 ir->init_step += *step_rel;
146 ir->nsteps -= *step_rel;
148 wallcycle_start(wcycle, ewcRUN);
149 walltime_accounting_start(walltime_accounting);
150 print_date_and_time(fplog, cr->nodeid, "Restarted time", gmx_gettime());
153 double do_md(FILE *fplog, t_commrec *cr, int nfile, const t_filenm fnm[],
154 const output_env_t oenv, gmx_bool bVerbose, gmx_bool bCompact,
156 gmx_vsite_t *vsite, gmx_constr_t constr,
157 int stepout, t_inputrec *ir,
158 gmx_mtop_t *top_global,
160 t_state *state_global,
162 t_nrnb *nrnb, gmx_wallcycle_t wcycle,
163 gmx_edsam_t ed, t_forcerec *fr,
164 int repl_ex_nst, int repl_ex_nex, int repl_ex_seed, gmx_membed_t membed,
165 real cpt_period, real max_hours,
168 gmx_walltime_accounting_t walltime_accounting)
170 gmx_mdoutf_t outf = NULL;
171 gmx_int64_t step, step_rel;
173 double t, t0, lam0[efptNR];
174 gmx_bool bGStatEveryStep, bGStat, bCalcVir, bCalcEner;
175 gmx_bool bNS, bNStList, bSimAnn, bStopCM, bRerunMD, bNotLastFrame = FALSE,
176 bFirstStep, bStateFromCP, bStateFromTPX, bInitStep, bLastStep,
177 bBornRadii, bStartingFromCpt;
178 gmx_bool bDoDHDL = FALSE, bDoFEP = FALSE, bDoExpanded = FALSE;
179 gmx_bool do_ene, do_log, do_verbose, bRerunWarnNoV = TRUE,
180 bForceUpdate = FALSE, bCPT;
181 gmx_bool bMasterState;
182 int force_flags, cglo_flags;
183 tensor force_vir, shake_vir, total_vir, tmp_vir, pres;
190 gmx_repl_ex_t repl_ex = NULL;
193 t_mdebin *mdebin = NULL;
194 t_state *state = NULL;
195 rvec *f_global = NULL;
196 gmx_enerdata_t *enerd;
198 gmx_global_stat_t gstat;
199 gmx_update_t upd = NULL;
200 t_graph *graph = NULL;
202 gmx_groups_t *groups;
203 gmx_ekindata_t *ekind;
204 gmx_shellfc_t shellfc;
205 int count, nconverged = 0;
207 gmx_bool bConverged = TRUE, bSumEkinhOld, bDoReplEx, bExchanged, bNeedRepartition;
208 gmx_bool bResetCountersHalfMaxH = FALSE;
209 gmx_bool bVV, bTemp, bPres, bTrotter;
210 gmx_bool bUpdateDoLR;
219 real saved_conserved_quantity = 0;
223 char sbuf[STEPSTRSIZE], sbuf2[STEPSTRSIZE];
224 int handled_stop_condition = gmx_stop_cond_none; /* compare to get_stop_condition*/
225 gmx_int64_t multisim_nsteps = -1; /* number of steps to do before first multisim
226 simulation stops. If equal to zero, don't
227 communicate any more between multisims.*/
228 /* PME load balancing data for GPU kernels */
229 pme_load_balancing_t *pme_loadbal;
230 gmx_bool bPMETune = FALSE;
231 gmx_bool bPMETunePrinting = FALSE;
234 gmx_bool bIMDstep = FALSE;
237 /* Temporary addition for FAHCORE checkpointing */
241 /* Check for special mdrun options */
242 bRerunMD = (Flags & MD_RERUN);
243 if (Flags & MD_RESETCOUNTERSHALFWAY)
247 /* Signal to reset the counters half the simulation steps. */
248 wcycle_set_reset_counters(wcycle, ir->nsteps/2);
250 /* Signal to reset the counters halfway the simulation time. */
251 bResetCountersHalfMaxH = (max_hours > 0);
254 /* md-vv uses averaged full step velocities for T-control
255 md-vv-avek uses averaged half step velocities for T-control (but full step ekin for P control)
256 md uses averaged half step kinetic energies to determine temperature unless defined otherwise by GMX_EKIN_AVE_VEL; */
258 bTrotter = (bVV && (IR_NPT_TROTTER(ir) || IR_NPH_TROTTER(ir) || IR_NVT_TROTTER(ir)));
262 /* Since we don't know if the frames read are related in any way,
263 * rebuild the neighborlist at every step.
266 ir->nstcalcenergy = 1;
270 check_ir_old_tpx_versions(cr, fplog, ir, top_global);
272 nstglobalcomm = check_nstglobalcomm(fplog, cr, nstglobalcomm, ir);
273 bGStatEveryStep = (nstglobalcomm == 1);
277 ir->nstxout_compressed = 0;
279 groups = &top_global->groups;
282 init_md(fplog, cr, ir, oenv, &t, &t0, state_global->lambda,
283 &(state_global->fep_state), lam0,
284 nrnb, top_global, &upd,
285 nfile, fnm, &outf, &mdebin,
286 force_vir, shake_vir, mu_tot, &bSimAnn, &vcm, Flags, wcycle);
288 clear_mat(total_vir);
290 /* Energy terms and groups */
292 init_enerdata(top_global->groups.grps[egcENER].nr, ir->fepvals->n_lambda,
294 if (DOMAINDECOMP(cr))
300 snew(f, top_global->natoms);
303 /* Kinetic energy data */
305 init_ekindata(fplog, top_global, &(ir->opts), ekind);
306 /* Copy the cos acceleration to the groups struct */
307 ekind->cosacc.cos_accel = ir->cos_accel;
309 gstat = global_stat_init(ir);
312 /* Check for polarizable models and flexible constraints */
313 shellfc = init_shell_flexcon(fplog,
314 top_global, n_flexible_constraints(constr),
315 (ir->bContinuation ||
316 (DOMAINDECOMP(cr) && !MASTER(cr))) ?
317 NULL : state_global->x);
318 if (shellfc && ir->nstcalcenergy != 1)
320 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);
322 if (shellfc && DOMAINDECOMP(cr))
324 gmx_fatal(FARGS, "Shell particles are not implemented with domain decomposition, use a single rank");
326 if (shellfc && ir->eI == eiNM)
328 /* Currently shells don't work with Normal Modes */
329 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");
332 if (vsite && ir->eI == eiNM)
334 /* Currently virtual sites don't work with Normal Modes */
335 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");
338 if (bRerunMD && fr->cutoff_scheme == ecutsVERLET && ir->opts.ngener > 1 && usingGpu(fr->nbv))
340 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");
345 tMPI_Thread_mutex_lock(&deform_init_box_mutex);
346 set_deform_reference_box(upd,
347 deform_init_init_step_tpx,
348 deform_init_box_tpx);
349 tMPI_Thread_mutex_unlock(&deform_init_box_mutex);
353 double io = compute_io(ir, top_global->natoms, groups, mdebin->ebin->nener, 1);
354 if ((io > 2000) && MASTER(cr))
357 "\nWARNING: This run will generate roughly %.0f Mb of data\n\n",
362 if (DOMAINDECOMP(cr))
364 top = dd_init_local_top(top_global);
367 dd_init_local_state(cr->dd, state_global, state);
369 if (DDMASTER(cr->dd) && ir->nstfout)
371 snew(f_global, state_global->natoms);
376 top = gmx_mtop_generate_local_top(top_global, ir);
378 forcerec_set_excl_load(fr, top);
380 state = serial_init_local_state(state_global);
383 atoms2md(top_global, ir, 0, NULL, top_global->natoms, mdatoms);
387 set_vsite_top(vsite, top, mdatoms, cr);
390 if (ir->ePBC != epbcNONE && !fr->bMolPBC)
392 graph = mk_graph(fplog, &(top->idef), 0, top_global->natoms, FALSE, FALSE);
397 make_local_shells(cr, mdatoms, shellfc);
400 setup_bonded_threading(fr, &top->idef);
403 /* Set up interactive MD (IMD) */
404 init_IMD(ir, cr, top_global, fplog, ir->nstcalcenergy, state_global->x,
405 nfile, fnm, oenv, imdport, Flags);
407 if (DOMAINDECOMP(cr))
409 /* Distribute the charge groups over the nodes from the master node */
410 dd_partition_system(fplog, ir->init_step, cr, TRUE, 1,
411 state_global, top_global, ir,
412 state, &f, mdatoms, top, fr,
413 vsite, shellfc, constr,
414 nrnb, wcycle, FALSE);
418 update_mdatoms(mdatoms, state->lambda[efptMASS]);
420 if (opt2bSet("-cpi", nfile, fnm))
422 bStateFromCP = gmx_fexist_master(opt2fn_master("-cpi", nfile, fnm, cr), cr);
426 bStateFromCP = FALSE;
431 init_expanded_ensemble(bStateFromCP, ir, &state->dfhist);
438 /* Update mdebin with energy history if appending to output files */
439 if (Flags & MD_APPENDFILES)
441 restore_energyhistory_from_state(mdebin, &state_global->enerhist);
445 /* We might have read an energy history from checkpoint,
446 * free the allocated memory and reset the counts.
448 done_energyhistory(&state_global->enerhist);
449 init_energyhistory(&state_global->enerhist);
452 /* Set the initial energy history in state by updating once */
453 update_energyhistory(&state_global->enerhist, mdebin);
456 /* Initialize constraints */
457 if (constr && !DOMAINDECOMP(cr))
459 set_constraints(constr, top, ir, mdatoms, cr);
462 if (repl_ex_nst > 0 && MASTER(cr))
464 repl_ex = init_replica_exchange(fplog, cr->ms, state_global, ir,
465 repl_ex_nst, repl_ex_nex, repl_ex_seed);
468 /* PME tuning is only supported with PME for Coulomb. Is is not supported
469 * with only LJ PME, or for reruns.
471 bPMETune = ((Flags & MD_TUNEPME) && EEL_PME(fr->eeltype) && !bRerunMD &&
472 !(Flags & MD_REPRODUCIBLE));
475 pme_loadbal_init(&pme_loadbal, ir, state->box, fr->ic, fr->pmedata,
476 use_GPU(fr->nbv), !(cr->duty & DUTY_PME),
480 if (!ir->bContinuation && !bRerunMD)
482 if (mdatoms->cFREEZE && (state->flags & (1<<estV)))
484 /* Set the velocities of frozen particles to zero */
485 for (i = 0; i < mdatoms->homenr; i++)
487 for (m = 0; m < DIM; m++)
489 if (ir->opts.nFreeze[mdatoms->cFREEZE[i]][m])
499 /* Constrain the initial coordinates and velocities */
500 do_constrain_first(fplog, constr, ir, mdatoms, state,
505 /* Construct the virtual sites for the initial configuration */
506 construct_vsites(vsite, state->x, ir->delta_t, NULL,
507 top->idef.iparams, top->idef.il,
508 fr->ePBC, fr->bMolPBC, cr, state->box);
514 /* set free energy calculation frequency as the minimum
515 greatest common denominator of nstdhdl, nstexpanded, and repl_ex_nst*/
516 nstfep = ir->fepvals->nstdhdl;
519 nstfep = gmx_greatest_common_divisor(ir->fepvals->nstdhdl, nstfep);
523 nstfep = gmx_greatest_common_divisor(repl_ex_nst, nstfep);
526 /* I'm assuming we need global communication the first time! MRS */
527 cglo_flags = (CGLO_TEMPERATURE | CGLO_GSTAT
528 | ((ir->comm_mode != ecmNO) ? CGLO_STOPCM : 0)
529 | (bVV ? CGLO_PRESSURE : 0)
530 | (bVV ? CGLO_CONSTRAINT : 0)
531 | (bRerunMD ? CGLO_RERUNMD : 0)
532 | ((Flags & MD_READ_EKIN) ? CGLO_READEKIN : 0));
534 bSumEkinhOld = FALSE;
535 compute_globals(fplog, gstat, cr, ir, fr, ekind, state, state_global, mdatoms, nrnb, vcm,
536 NULL, enerd, force_vir, shake_vir, total_vir, pres, mu_tot,
537 constr, NULL, FALSE, state->box,
538 top_global, &bSumEkinhOld, cglo_flags);
539 if (ir->eI == eiVVAK)
541 /* a second call to get the half step temperature initialized as well */
542 /* we do the same call as above, but turn the pressure off -- internally to
543 compute_globals, this is recognized as a velocity verlet half-step
544 kinetic energy calculation. This minimized excess variables, but
545 perhaps loses some logic?*/
547 compute_globals(fplog, gstat, cr, ir, fr, ekind, state, state_global, mdatoms, nrnb, vcm,
548 NULL, enerd, force_vir, shake_vir, total_vir, pres, mu_tot,
549 constr, NULL, FALSE, state->box,
550 top_global, &bSumEkinhOld,
551 cglo_flags &~(CGLO_STOPCM | CGLO_PRESSURE));
554 /* Calculate the initial half step temperature, and save the ekinh_old */
555 if (!(Flags & MD_STARTFROMCPT))
557 for (i = 0; (i < ir->opts.ngtc); i++)
559 copy_mat(ekind->tcstat[i].ekinh, ekind->tcstat[i].ekinh_old);
564 enerd->term[F_TEMP] *= 2; /* result of averages being done over previous and current step,
565 and there is no previous step */
568 /* need to make an initiation call to get the Trotter variables set, as well as other constants for non-trotter
569 temperature control */
570 trotter_seq = init_npt_vars(ir, state, &MassQ, bTrotter);
574 if (constr && !ir->bContinuation && ir->eConstrAlg == econtLINCS)
577 "RMS relative constraint deviation after constraining: %.2e\n",
578 constr_rmsd(constr, FALSE));
580 if (EI_STATE_VELOCITY(ir->eI))
582 fprintf(fplog, "Initial temperature: %g K\n", enerd->term[F_TEMP]);
586 fprintf(stderr, "starting md rerun '%s', reading coordinates from"
587 " input trajectory '%s'\n\n",
588 *(top_global->name), opt2fn("-rerun", nfile, fnm));
591 fprintf(stderr, "Calculated time to finish depends on nsteps from "
592 "run input file,\nwhich may not correspond to the time "
593 "needed to process input trajectory.\n\n");
599 fprintf(stderr, "starting mdrun '%s'\n",
600 *(top_global->name));
603 sprintf(tbuf, "%8.1f", (ir->init_step+ir->nsteps)*ir->delta_t);
607 sprintf(tbuf, "%s", "infinite");
609 if (ir->init_step > 0)
611 fprintf(stderr, "%s steps, %s ps (continuing from step %s, %8.1f ps).\n",
612 gmx_step_str(ir->init_step+ir->nsteps, sbuf), tbuf,
613 gmx_step_str(ir->init_step, sbuf2),
614 ir->init_step*ir->delta_t);
618 fprintf(stderr, "%s steps, %s ps.\n",
619 gmx_step_str(ir->nsteps, sbuf), tbuf);
622 fprintf(fplog, "\n");
625 walltime_accounting_start(walltime_accounting);
626 wallcycle_start(wcycle, ewcRUN);
627 print_start(fplog, cr, walltime_accounting, "mdrun");
629 /* safest point to do file checkpointing is here. More general point would be immediately before integrator call */
631 chkpt_ret = fcCheckPointParallel( cr->nodeid,
635 gmx_fatal( 3, __FILE__, __LINE__, "Checkpoint error on step %d\n", 0 );
640 /***********************************************************
644 ************************************************************/
646 /* if rerunMD then read coordinates and velocities from input trajectory */
649 if (getenv("GMX_FORCE_UPDATE"))
657 bNotLastFrame = read_first_frame(oenv, &status,
658 opt2fn("-rerun", nfile, fnm),
659 &rerun_fr, TRX_NEED_X | TRX_READ_V);
660 if (rerun_fr.natoms != top_global->natoms)
663 "Number of atoms in trajectory (%d) does not match the "
664 "run input file (%d)\n",
665 rerun_fr.natoms, top_global->natoms);
667 if (ir->ePBC != epbcNONE)
671 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);
673 if (max_cutoff2(ir->ePBC, rerun_fr.box) < sqr(fr->rlistlong))
675 gmx_fatal(FARGS, "Rerun trajectory frame step %d time %f has too small box dimensions", rerun_fr.step, rerun_fr.time);
682 rerun_parallel_comm(cr, &rerun_fr, &bNotLastFrame);
685 if (ir->ePBC != epbcNONE)
687 /* Set the shift vectors.
688 * Necessary here when have a static box different from the tpr box.
690 calc_shifts(rerun_fr.box, fr->shift_vec);
694 /* loop over MD steps or if rerunMD to end of input trajectory */
696 /* Skip the first Nose-Hoover integration when we get the state from tpx */
697 bStateFromTPX = !bStateFromCP;
698 bInitStep = bFirstStep && (bStateFromTPX || bVV);
699 bStartingFromCpt = (Flags & MD_STARTFROMCPT) && bInitStep;
700 bSumEkinhOld = FALSE;
702 bNeedRepartition = FALSE;
704 init_global_signals(&gs, cr, ir, repl_ex_nst);
706 step = ir->init_step;
709 if (MULTISIM(cr) && (repl_ex_nst <= 0 ))
711 /* check how many steps are left in other sims */
712 multisim_nsteps = get_multisim_nsteps(cr, ir->nsteps);
716 /* and stop now if we should */
717 bLastStep = (bRerunMD || (ir->nsteps >= 0 && step_rel > ir->nsteps) ||
718 ((multisim_nsteps >= 0) && (step_rel >= multisim_nsteps )));
719 while (!bLastStep || (bRerunMD && bNotLastFrame))
722 /* Determine if this is a neighbor search step */
723 bNStList = (ir->nstlist > 0 && step % ir->nstlist == 0);
725 if (bPMETune && bNStList)
727 /* PME grid + cut-off optimization with GPUs or PME nodes */
728 pme_loadbal_do(pme_loadbal, cr,
729 (bVerbose && MASTER(cr)) ? stderr : NULL,
731 ir, fr, state, wcycle,
736 wallcycle_start(wcycle, ewcSTEP);
742 step = rerun_fr.step;
743 step_rel = step - ir->init_step;
756 bLastStep = (step_rel == ir->nsteps);
757 t = t0 + step*ir->delta_t;
760 if (ir->efep != efepNO || ir->bSimTemp)
762 /* find and set the current lambdas. If rerunning, we either read in a state, or a lambda value,
763 requiring different logic. */
765 set_current_lambdas(step, ir->fepvals, bRerunMD, &rerun_fr, state_global, state, lam0);
766 bDoDHDL = do_per_step(step, ir->fepvals->nstdhdl);
767 bDoFEP = (do_per_step(step, nstfep) && (ir->efep != efepNO));
768 bDoExpanded = (do_per_step(step, ir->expandedvals->nstexpanded)
769 && (ir->bExpanded) && (step > 0) && (!bStartingFromCpt));
772 bDoReplEx = ((repl_ex_nst > 0) && (step > 0) && !bLastStep &&
773 do_per_step(step, repl_ex_nst));
777 update_annealing_target_temp(&(ir->opts), t);
782 if (!DOMAINDECOMP(cr) || MASTER(cr))
784 for (i = 0; i < state_global->natoms; i++)
786 copy_rvec(rerun_fr.x[i], state_global->x[i]);
790 for (i = 0; i < state_global->natoms; i++)
792 copy_rvec(rerun_fr.v[i], state_global->v[i]);
797 for (i = 0; i < state_global->natoms; i++)
799 clear_rvec(state_global->v[i]);
803 fprintf(stderr, "\nWARNING: Some frames do not contain velocities.\n"
804 " Ekin, temperature and pressure are incorrect,\n"
805 " the virial will be incorrect when constraints are present.\n"
807 bRerunWarnNoV = FALSE;
811 copy_mat(rerun_fr.box, state_global->box);
812 copy_mat(state_global->box, state->box);
814 if (vsite && (Flags & MD_RERUN_VSITE))
816 if (DOMAINDECOMP(cr))
818 gmx_fatal(FARGS, "Vsite recalculation with -rerun is not implemented with domain decomposition, use a single rank");
822 /* Following is necessary because the graph may get out of sync
823 * with the coordinates if we only have every N'th coordinate set
825 mk_mshift(fplog, graph, fr->ePBC, state->box, state->x);
826 shift_self(graph, state->box, state->x);
828 construct_vsites(vsite, state->x, ir->delta_t, state->v,
829 top->idef.iparams, top->idef.il,
830 fr->ePBC, fr->bMolPBC, cr, state->box);
833 unshift_self(graph, state->box, state->x);
838 /* Stop Center of Mass motion */
839 bStopCM = (ir->comm_mode != ecmNO && do_per_step(step, ir->nstcomm));
843 /* for rerun MD always do Neighbour Searching */
844 bNS = (bFirstStep || ir->nstlist != 0);
849 bNS = (bFirstStep || bExchanged || bNeedRepartition || bNStList || bDoFEP);
852 /* check whether we should stop because another simulation has
856 if ( (multisim_nsteps >= 0) && (step_rel >= multisim_nsteps) &&
857 (multisim_nsteps != ir->nsteps) )
864 "Stopping simulation %d because another one has finished\n",
868 gs.sig[eglsCHKPT] = 1;
873 /* < 0 means stop at next step, > 0 means stop at next NS step */
874 if ( (gs.set[eglsSTOPCOND] < 0) ||
875 ( (gs.set[eglsSTOPCOND] > 0) && (bNStList || ir->nstlist == 0) ) )
880 /* Determine whether or not to update the Born radii if doing GB */
881 bBornRadii = bFirstStep;
882 if (ir->implicit_solvent && (step % ir->nstgbradii == 0))
887 do_log = do_per_step(step, ir->nstlog) || bFirstStep || bLastStep;
888 do_verbose = bVerbose &&
889 (step % stepout == 0 || bFirstStep || bLastStep);
891 if (bNS && !(bFirstStep && ir->bContinuation && !bRerunMD))
899 bMasterState = FALSE;
900 /* Correct the new box if it is too skewed */
901 if (DYNAMIC_BOX(*ir))
903 if (correct_box(fplog, step, state->box, graph))
908 if (DOMAINDECOMP(cr) && bMasterState)
910 dd_collect_state(cr->dd, state, state_global);
914 if (DOMAINDECOMP(cr))
916 /* Repartition the domain decomposition */
917 wallcycle_start(wcycle, ewcDOMDEC);
918 dd_partition_system(fplog, step, cr,
919 bMasterState, nstglobalcomm,
920 state_global, top_global, ir,
921 state, &f, mdatoms, top, fr,
922 vsite, shellfc, constr,
924 do_verbose && !bPMETunePrinting);
925 wallcycle_stop(wcycle, ewcDOMDEC);
929 if (MASTER(cr) && do_log)
931 print_ebin_header(fplog, step, t, state->lambda[efptFEP]); /* can we improve the information printed here? */
934 if (ir->efep != efepNO)
936 update_mdatoms(mdatoms, state->lambda[efptMASS]);
939 if ((bRerunMD && rerun_fr.bV) || bExchanged)
942 /* We need the kinetic energy at minus the half step for determining
943 * the full step kinetic energy and possibly for T-coupling.*/
944 /* This may not be quite working correctly yet . . . . */
945 compute_globals(fplog, gstat, cr, ir, fr, ekind, state, state_global, mdatoms, nrnb, vcm,
946 wcycle, enerd, NULL, NULL, NULL, NULL, mu_tot,
947 constr, NULL, FALSE, state->box,
948 top_global, &bSumEkinhOld,
949 CGLO_RERUNMD | CGLO_GSTAT | CGLO_TEMPERATURE);
951 clear_mat(force_vir);
953 /* We write a checkpoint at this MD step when:
954 * either at an NS step when we signalled through gs,
955 * or at the last step (but not when we do not want confout),
956 * but never at the first step or with rerun.
958 bCPT = (((gs.set[eglsCHKPT] && (bNS || ir->nstlist == 0)) ||
959 (bLastStep && (Flags & MD_CONFOUT))) &&
960 step > ir->init_step && !bRerunMD);
963 gs.set[eglsCHKPT] = 0;
966 /* Determine the energy and pressure:
967 * at nstcalcenergy steps and at energy output steps (set below).
969 if (EI_VV(ir->eI) && (!bInitStep))
971 /* for vv, the first half of the integration actually corresponds
972 to the previous step. bCalcEner is only required to be evaluated on the 'next' step,
973 but the virial needs to be calculated on both the current step and the 'next' step. Future
974 reorganization may be able to get rid of one of the bCalcVir=TRUE steps. */
976 bCalcEner = do_per_step(step-1, ir->nstcalcenergy);
977 bCalcVir = bCalcEner ||
978 (ir->epc != epcNO && (do_per_step(step, ir->nstpcouple) || do_per_step(step-1, ir->nstpcouple)));
982 bCalcEner = do_per_step(step, ir->nstcalcenergy);
983 bCalcVir = bCalcEner ||
984 (ir->epc != epcNO && do_per_step(step, ir->nstpcouple));
987 /* Do we need global communication ? */
988 bGStat = (bCalcVir || bCalcEner || bStopCM ||
989 do_per_step(step, nstglobalcomm) ||
990 (bVV && IR_NVT_TROTTER(ir) && do_per_step(step-1, nstglobalcomm)));
992 do_ene = (do_per_step(step, ir->nstenergy) || bLastStep);
994 if (do_ene || do_log || bDoReplEx)
1001 /* these CGLO_ options remain the same throughout the iteration */
1002 cglo_flags = ((bRerunMD ? CGLO_RERUNMD : 0) |
1003 (bGStat ? CGLO_GSTAT : 0)
1006 force_flags = (GMX_FORCE_STATECHANGED |
1007 ((DYNAMIC_BOX(*ir) || bRerunMD) ? GMX_FORCE_DYNAMICBOX : 0) |
1008 GMX_FORCE_ALLFORCES |
1010 (bCalcVir ? GMX_FORCE_VIRIAL : 0) |
1011 (bCalcEner ? GMX_FORCE_ENERGY : 0) |
1012 (bDoFEP ? GMX_FORCE_DHDL : 0)
1017 if (do_per_step(step, ir->nstcalclr))
1019 force_flags |= GMX_FORCE_DO_LR;
1025 /* Now is the time to relax the shells */
1026 count = relax_shell_flexcon(fplog, cr, bVerbose, step,
1027 ir, bNS, force_flags,
1030 state, f, force_vir, mdatoms,
1031 nrnb, wcycle, graph, groups,
1032 shellfc, fr, bBornRadii, t, mu_tot,
1034 mdoutf_get_fp_field(outf));
1044 /* The coordinates (x) are shifted (to get whole molecules)
1046 * This is parallellized as well, and does communication too.
1047 * Check comments in sim_util.c
1049 do_force(fplog, cr, ir, step, nrnb, wcycle, top, groups,
1050 state->box, state->x, &state->hist,
1051 f, force_vir, mdatoms, enerd, fcd,
1052 state->lambda, graph,
1053 fr, vsite, mu_tot, t, mdoutf_get_fp_field(outf), ed, bBornRadii,
1054 (bNS ? GMX_FORCE_NS : 0) | force_flags);
1057 if (bVV && !bStartingFromCpt && !bRerunMD)
1058 /* ############### START FIRST UPDATE HALF-STEP FOR VV METHODS############### */
1062 wallcycle_start(wcycle, ewcUPDATE);
1063 if (ir->eI == eiVV && bInitStep)
1065 /* if using velocity verlet with full time step Ekin,
1066 * take the first half step only to compute the
1067 * virial for the first step. From there,
1068 * revert back to the initial coordinates
1069 * so that the input is actually the initial step.
1071 snew(vbuf, state->natoms);
1072 copy_rvecn(state->v, vbuf, 0, state->natoms); /* should make this better for parallelizing? */
1076 /* this is for NHC in the Ekin(t+dt/2) version of vv */
1077 trotter_update(ir, step, ekind, enerd, state, total_vir, mdatoms, &MassQ, trotter_seq, ettTSEQ1);
1080 /* If we are using twin-range interactions where the long-range component
1081 * is only evaluated every nstcalclr>1 steps, we should do a special update
1082 * step to combine the long-range forces on these steps.
1083 * For nstcalclr=1 this is not done, since the forces would have been added
1084 * directly to the short-range forces already.
1086 * TODO Remove various aspects of VV+twin-range in master
1087 * branch, because VV integrators did not ever support
1088 * twin-range multiple time stepping with constraints.
1090 bUpdateDoLR = (fr->bTwinRange && do_per_step(step, ir->nstcalclr));
1092 update_coords(fplog, step, ir, mdatoms, state, fr->bMolPBC,
1093 f, bUpdateDoLR, fr->f_twin, bCalcVir ? &fr->vir_twin_constr : NULL, fcd,
1094 ekind, M, upd, bInitStep, etrtVELOCITY1,
1095 cr, nrnb, constr, &top->idef);
1097 if (!bRerunMD || rerun_fr.bV || bForceUpdate) /* Why is rerun_fr.bV here? Unclear. */
1099 wallcycle_stop(wcycle, ewcUPDATE);
1100 update_constraints(fplog, step, NULL, ir, mdatoms,
1101 state, fr->bMolPBC, graph, f,
1102 &top->idef, shake_vir,
1103 cr, nrnb, wcycle, upd, constr,
1105 wallcycle_start(wcycle, ewcUPDATE);
1106 if (bCalcVir && bUpdateDoLR && ir->nstcalclr > 1)
1108 /* Correct the virial for multiple time stepping */
1109 m_sub(shake_vir, fr->vir_twin_constr, shake_vir);
1114 /* Need to unshift here if a do_force has been
1115 called in the previous step */
1116 unshift_self(graph, state->box, state->x);
1118 /* if VV, compute the pressure and constraints */
1119 /* For VV2, we strictly only need this if using pressure
1120 * control, but we really would like to have accurate pressures
1122 * Think about ways around this in the future?
1123 * For now, keep this choice in comments.
1125 /*bPres = (ir->eI==eiVV || IR_NPT_TROTTER(ir)); */
1126 /*bTemp = ((ir->eI==eiVV &&(!bInitStep)) || (ir->eI==eiVVAK && IR_NPT_TROTTER(ir)));*/
1128 bTemp = ((ir->eI == eiVV && (!bInitStep)) || (ir->eI == eiVVAK));
1129 if (bCalcEner && ir->eI == eiVVAK)
1131 bSumEkinhOld = TRUE;
1133 /* for vv, the first half of the integration actually corresponds to the previous step.
1134 So we need information from the last step in the first half of the integration */
1135 if (bGStat || do_per_step(step-1, nstglobalcomm))
1137 wallcycle_stop(wcycle, ewcUPDATE);
1138 compute_globals(fplog, gstat, cr, ir, fr, ekind, state, state_global, mdatoms, nrnb, vcm,
1139 wcycle, enerd, force_vir, shake_vir, total_vir, pres, mu_tot,
1140 constr, NULL, FALSE, state->box,
1141 top_global, &bSumEkinhOld,
1144 | (bTemp ? CGLO_TEMPERATURE : 0)
1145 | (bPres ? CGLO_PRESSURE : 0)
1146 | (bPres ? CGLO_CONSTRAINT : 0)
1149 /* explanation of above:
1150 a) We compute Ekin at the full time step
1151 if 1) we are using the AveVel Ekin, and it's not the
1152 initial step, or 2) if we are using AveEkin, but need the full
1153 time step kinetic energy for the pressure (always true now, since we want accurate statistics).
1154 b) If we are using EkinAveEkin for the kinetic energy for the temperature control, we still feed in
1155 EkinAveVel because it's needed for the pressure */
1156 wallcycle_start(wcycle, ewcUPDATE);
1158 /* temperature scaling and pressure scaling to produce the extended variables at t+dt */
1163 m_add(force_vir, shake_vir, total_vir); /* we need the un-dispersion corrected total vir here */
1164 trotter_update(ir, step, ekind, enerd, state, total_vir, mdatoms, &MassQ, trotter_seq, ettTSEQ2);
1170 wallcycle_stop(wcycle, ewcUPDATE);
1171 /* We need the kinetic energy at minus the half step for determining
1172 * the full step kinetic energy and possibly for T-coupling.*/
1173 /* This may not be quite working correctly yet . . . . */
1174 compute_globals(fplog, gstat, cr, ir, fr, ekind, state, state_global, mdatoms, nrnb, vcm,
1175 wcycle, enerd, NULL, NULL, NULL, NULL, mu_tot,
1176 constr, NULL, FALSE, state->box,
1177 top_global, &bSumEkinhOld,
1178 CGLO_RERUNMD | CGLO_GSTAT | CGLO_TEMPERATURE);
1179 wallcycle_start(wcycle, ewcUPDATE);
1183 if (bTrotter && !bInitStep)
1185 copy_mat(shake_vir, state->svir_prev);
1186 copy_mat(force_vir, state->fvir_prev);
1187 if (IR_NVT_TROTTER(ir) && ir->eI == eiVV)
1189 /* update temperature and kinetic energy now that step is over - this is the v(t+dt) point */
1190 enerd->term[F_TEMP] = sum_ekin(&(ir->opts), ekind, NULL, (ir->eI == eiVV), FALSE);
1191 enerd->term[F_EKIN] = trace(ekind->ekin);
1194 /* if it's the initial step, we performed this first step just to get the constraint virial */
1195 if (ir->eI == eiVV && bInitStep)
1197 copy_rvecn(vbuf, state->v, 0, state->natoms);
1200 wallcycle_stop(wcycle, ewcUPDATE);
1203 /* compute the conserved quantity */
1206 saved_conserved_quantity = compute_conserved_from_auxiliary(ir, state, &MassQ);
1209 last_ekin = enerd->term[F_EKIN];
1211 if ((ir->eDispCorr != edispcEnerPres) && (ir->eDispCorr != edispcAllEnerPres))
1213 saved_conserved_quantity -= enerd->term[F_DISPCORR];
1215 /* sum up the foreign energy and dhdl terms for vv. currently done every step so that dhdl is correct in the .edr */
1216 if (ir->efep != efepNO && !bRerunMD)
1218 sum_dhdl(enerd, state->lambda, ir->fepvals);
1222 /* ######## END FIRST UPDATE STEP ############## */
1223 /* ######## If doing VV, we now have v(dt) ###### */
1226 /* perform extended ensemble sampling in lambda - we don't
1227 actually move to the new state before outputting
1228 statistics, but if performing simulated tempering, we
1229 do update the velocities and the tau_t. */
1231 lamnew = ExpandedEnsembleDynamics(fplog, ir, enerd, state, &MassQ, state->fep_state, &state->dfhist, step, state->v, mdatoms);
1232 /* history is maintained in state->dfhist, but state_global is what is sent to trajectory and log output */
1233 copy_df_history(&state_global->dfhist, &state->dfhist);
1236 /* Now we have the energies and forces corresponding to the
1237 * coordinates at time t. We must output all of this before
1240 do_md_trajectory_writing(fplog, cr, nfile, fnm, step, step_rel, t,
1241 ir, state, state_global, top_global, fr,
1242 outf, mdebin, ekind, f, f_global,
1244 bCPT, bRerunMD, bLastStep, (Flags & MD_CONFOUT),
1246 /* Check if IMD step and do IMD communication, if bIMD is TRUE. */
1247 bIMDstep = do_IMD(ir->bIMD, step, cr, bNS, state->box, state->x, ir, t, wcycle);
1249 /* kludge -- virial is lost with restart for NPT control. Must restart */
1250 if (bStartingFromCpt && bVV)
1252 copy_mat(state->svir_prev, shake_vir);
1253 copy_mat(state->fvir_prev, force_vir);
1256 elapsed_time = walltime_accounting_get_current_elapsed_time(walltime_accounting);
1258 /* Check whether everything is still allright */
1259 if (((int)gmx_get_stop_condition() > handled_stop_condition)
1260 #ifdef GMX_THREAD_MPI
1265 /* this is just make gs.sig compatible with the hack
1266 of sending signals around by MPI_Reduce with together with
1268 if (gmx_get_stop_condition() == gmx_stop_cond_next_ns)
1270 gs.sig[eglsSTOPCOND] = 1;
1272 if (gmx_get_stop_condition() == gmx_stop_cond_next)
1274 gs.sig[eglsSTOPCOND] = -1;
1276 /* < 0 means stop at next step, > 0 means stop at next NS step */
1280 "\n\nReceived the %s signal, stopping at the next %sstep\n\n",
1281 gmx_get_signal_name(),
1282 gs.sig[eglsSTOPCOND] == 1 ? "NS " : "");
1286 "\n\nReceived the %s signal, stopping at the next %sstep\n\n",
1287 gmx_get_signal_name(),
1288 gs.sig[eglsSTOPCOND] == 1 ? "NS " : "");
1290 handled_stop_condition = (int)gmx_get_stop_condition();
1292 else if (MASTER(cr) && (bNS || ir->nstlist <= 0) &&
1293 (max_hours > 0 && elapsed_time > max_hours*60.0*60.0*0.99) &&
1294 gs.sig[eglsSTOPCOND] == 0 && gs.set[eglsSTOPCOND] == 0)
1296 /* Signal to terminate the run */
1297 gs.sig[eglsSTOPCOND] = 1;
1300 fprintf(fplog, "\nStep %s: Run time exceeded %.3f hours, will terminate the run\n", gmx_step_str(step, sbuf), max_hours*0.99);
1302 fprintf(stderr, "\nStep %s: Run time exceeded %.3f hours, will terminate the run\n", gmx_step_str(step, sbuf), max_hours*0.99);
1305 if (bResetCountersHalfMaxH && MASTER(cr) &&
1306 elapsed_time > max_hours*60.0*60.0*0.495)
1308 gs.sig[eglsRESETCOUNTERS] = 1;
1311 /* In parallel we only have to check for checkpointing in steps
1312 * where we do global communication,
1313 * otherwise the other nodes don't know.
1315 if (MASTER(cr) && ((bGStat || !PAR(cr)) &&
1318 elapsed_time >= nchkpt*cpt_period*60.0)) &&
1319 gs.set[eglsCHKPT] == 0)
1321 gs.sig[eglsCHKPT] = 1;
1324 /* at the start of step, randomize or scale the velocities (trotter done elsewhere) */
1329 update_tcouple(step, ir, state, ekind, &MassQ, mdatoms);
1331 if (ETC_ANDERSEN(ir->etc)) /* keep this outside of update_tcouple because of the extra info required to pass */
1333 gmx_bool bIfRandomize;
1334 bIfRandomize = update_randomize_velocities(ir, step, cr, mdatoms, state, upd, constr);
1335 /* if we have constraints, we have to remove the kinetic energy parallel to the bonds */
1336 if (constr && bIfRandomize)
1338 update_constraints(fplog, step, NULL, ir, mdatoms,
1339 state, fr->bMolPBC, graph, f,
1340 &top->idef, tmp_vir,
1341 cr, nrnb, wcycle, upd, constr,
1346 /* ######### START SECOND UPDATE STEP ################# */
1347 /* Box is changed in update() when we do pressure coupling,
1348 * but we should still use the old box for energy corrections and when
1349 * writing it to the energy file, so it matches the trajectory files for
1350 * the same timestep above. Make a copy in a separate array.
1352 copy_mat(state->box, lastbox);
1356 if (!bRerunMD || rerun_fr.bV || bForceUpdate)
1358 wallcycle_start(wcycle, ewcUPDATE);
1359 /* UPDATE PRESSURE VARIABLES IN TROTTER FORMULATION WITH CONSTRAINTS */
1362 trotter_update(ir, step, ekind, enerd, state, total_vir, mdatoms, &MassQ, trotter_seq, ettTSEQ3);
1363 /* We can only do Berendsen coupling after we have summed
1364 * the kinetic energy or virial. Since the happens
1365 * in global_state after update, we should only do it at
1366 * step % nstlist = 1 with bGStatEveryStep=FALSE.
1371 update_tcouple(step, ir, state, ekind, &MassQ, mdatoms);
1372 update_pcouple(fplog, step, ir, state, pcoupl_mu, M, bInitStep);
1377 bUpdateDoLR = (fr->bTwinRange && do_per_step(step, ir->nstcalclr));
1379 /* velocity half-step update */
1380 update_coords(fplog, step, ir, mdatoms, state, fr->bMolPBC, f,
1381 bUpdateDoLR, fr->f_twin, bCalcVir ? &fr->vir_twin_constr : NULL, fcd,
1382 ekind, M, upd, FALSE, etrtVELOCITY2,
1383 cr, nrnb, constr, &top->idef);
1386 /* Above, initialize just copies ekinh into ekin,
1387 * it doesn't copy position (for VV),
1388 * and entire integrator for MD.
1391 if (ir->eI == eiVVAK)
1393 /* We probably only need md->homenr, not state->natoms */
1394 if (state->natoms > cbuf_nalloc)
1396 cbuf_nalloc = state->natoms;
1397 srenew(cbuf, cbuf_nalloc);
1399 copy_rvecn(state->x, cbuf, 0, state->natoms);
1401 bUpdateDoLR = (fr->bTwinRange && do_per_step(step, ir->nstcalclr));
1403 update_coords(fplog, step, ir, mdatoms, state, fr->bMolPBC, f,
1404 bUpdateDoLR, fr->f_twin, bCalcVir ? &fr->vir_twin_constr : NULL, fcd,
1405 ekind, M, upd, bInitStep, etrtPOSITION, cr, nrnb, constr, &top->idef);
1406 wallcycle_stop(wcycle, ewcUPDATE);
1408 update_constraints(fplog, step, &dvdl_constr, ir, mdatoms, state,
1409 fr->bMolPBC, graph, f,
1410 &top->idef, shake_vir,
1411 cr, nrnb, wcycle, upd, constr,
1414 if (bCalcVir && bUpdateDoLR && ir->nstcalclr > 1)
1416 /* Correct the virial for multiple time stepping */
1417 m_sub(shake_vir, fr->vir_twin_constr, shake_vir);
1420 if (ir->eI == eiVVAK)
1422 /* erase F_EKIN and F_TEMP here? */
1423 /* just compute the kinetic energy at the half step to perform a trotter step */
1424 compute_globals(fplog, gstat, cr, ir, fr, ekind, state, state_global, mdatoms, nrnb, vcm,
1425 wcycle, enerd, force_vir, shake_vir, total_vir, pres, mu_tot,
1426 constr, NULL, FALSE, lastbox,
1427 top_global, &bSumEkinhOld,
1428 cglo_flags | CGLO_TEMPERATURE
1430 wallcycle_start(wcycle, ewcUPDATE);
1431 trotter_update(ir, step, ekind, enerd, state, total_vir, mdatoms, &MassQ, trotter_seq, ettTSEQ4);
1432 /* now we know the scaling, we can compute the positions again again */
1433 copy_rvecn(cbuf, state->x, 0, state->natoms);
1435 bUpdateDoLR = (fr->bTwinRange && do_per_step(step, ir->nstcalclr));
1437 update_coords(fplog, step, ir, mdatoms, state, fr->bMolPBC, f,
1438 bUpdateDoLR, fr->f_twin, bCalcVir ? &fr->vir_twin_constr : NULL, fcd,
1439 ekind, M, upd, bInitStep, etrtPOSITION, cr, nrnb, constr, &top->idef);
1440 wallcycle_stop(wcycle, ewcUPDATE);
1442 /* do we need an extra constraint here? just need to copy out of state->v to upd->xp? */
1443 /* are the small terms in the shake_vir here due
1444 * to numerical errors, or are they important
1445 * physically? I'm thinking they are just errors, but not completely sure.
1446 * For now, will call without actually constraining, constr=NULL*/
1447 update_constraints(fplog, step, NULL, ir, mdatoms,
1448 state, fr->bMolPBC, graph, f,
1449 &top->idef, tmp_vir,
1450 cr, nrnb, wcycle, upd, NULL,
1455 /* this factor or 2 correction is necessary
1456 because half of the constraint force is removed
1457 in the vv step, so we have to double it. See
1458 the Redmine issue #1255. It is not yet clear
1459 if the factor of 2 is exact, or just a very
1460 good approximation, and this will be
1461 investigated. The next step is to see if this
1462 can be done adding a dhdl contribution from the
1463 rattle step, but this is somewhat more
1464 complicated with the current code. Will be
1465 investigated, hopefully for 4.6.3. However,
1466 this current solution is much better than
1467 having it completely wrong.
1469 enerd->term[F_DVDL_CONSTR] += 2*dvdl_constr;
1473 enerd->term[F_DVDL_CONSTR] += dvdl_constr;
1478 /* Need to unshift here */
1479 unshift_self(graph, state->box, state->x);
1484 wallcycle_start(wcycle, ewcVSITECONSTR);
1487 shift_self(graph, state->box, state->x);
1489 construct_vsites(vsite, state->x, ir->delta_t, state->v,
1490 top->idef.iparams, top->idef.il,
1491 fr->ePBC, fr->bMolPBC, cr, state->box);
1495 unshift_self(graph, state->box, state->x);
1497 wallcycle_stop(wcycle, ewcVSITECONSTR);
1500 /* ############## IF NOT VV, Calculate globals HERE ############ */
1501 /* With Leap-Frog we can skip compute_globals at
1502 * non-communication steps, but we need to calculate
1503 * the kinetic energy one step before communication.
1505 if (bGStat || (!EI_VV(ir->eI) && do_per_step(step+1, nstglobalcomm)))
1507 compute_globals(fplog, gstat, cr, ir, fr, ekind, state, state_global, mdatoms, nrnb, vcm,
1508 wcycle, enerd, force_vir, shake_vir, total_vir, pres, mu_tot,
1510 (step_rel % gs.nstms == 0) &&
1511 (multisim_nsteps < 0 || (step_rel < multisim_nsteps)),
1513 top_global, &bSumEkinhOld,
1515 | (!EI_VV(ir->eI) || bRerunMD ? CGLO_ENERGY : 0)
1516 | (!EI_VV(ir->eI) && bStopCM ? CGLO_STOPCM : 0)
1517 | (!EI_VV(ir->eI) ? CGLO_TEMPERATURE : 0)
1518 | (!EI_VV(ir->eI) || bRerunMD ? CGLO_PRESSURE : 0)
1523 /* ############# END CALC EKIN AND PRESSURE ################# */
1525 /* Note: this is OK, but there are some numerical precision issues with using the convergence of
1526 the virial that should probably be addressed eventually. state->veta has better properies,
1527 but what we actually need entering the new cycle is the new shake_vir value. Ideally, we could
1528 generate the new shake_vir, but test the veta value for convergence. This will take some thought. */
1530 if (ir->efep != efepNO && (!bVV || bRerunMD))
1532 /* Sum up the foreign energy and dhdl terms for md and sd.
1533 Currently done every step so that dhdl is correct in the .edr */
1534 sum_dhdl(enerd, state->lambda, ir->fepvals);
1536 update_box(fplog, step, ir, mdatoms, state, f,
1537 pcoupl_mu, nrnb, upd);
1539 /* ################# END UPDATE STEP 2 ################# */
1540 /* #### We now have r(t+dt) and v(t+dt/2) ############# */
1542 /* The coordinates (x) were unshifted in update */
1545 /* We will not sum ekinh_old,
1546 * so signal that we still have to do it.
1548 bSumEkinhOld = TRUE;
1551 /* ######### BEGIN PREPARING EDR OUTPUT ########### */
1553 /* use the directly determined last velocity, not actually the averaged half steps */
1554 if (bTrotter && ir->eI == eiVV)
1556 enerd->term[F_EKIN] = last_ekin;
1558 enerd->term[F_ETOT] = enerd->term[F_EPOT] + enerd->term[F_EKIN];
1562 enerd->term[F_ECONSERVED] = enerd->term[F_ETOT] + saved_conserved_quantity;
1566 enerd->term[F_ECONSERVED] = enerd->term[F_ETOT] + compute_conserved_from_auxiliary(ir, state, &MassQ);
1568 /* ######### END PREPARING EDR OUTPUT ########### */
1573 gmx_bool do_dr, do_or;
1575 if (fplog && do_log && bDoExpanded)
1577 /* only needed if doing expanded ensemble */
1578 PrintFreeEnergyInfoToFile(fplog, ir->fepvals, ir->expandedvals, ir->bSimTemp ? ir->simtempvals : NULL,
1579 &state_global->dfhist, state->fep_state, ir->nstlog, step);
1581 if (!(bStartingFromCpt && (EI_VV(ir->eI))))
1585 upd_mdebin(mdebin, bDoDHDL, TRUE,
1586 t, mdatoms->tmass, enerd, state,
1587 ir->fepvals, ir->expandedvals, lastbox,
1588 shake_vir, force_vir, total_vir, pres,
1589 ekind, mu_tot, constr);
1593 upd_mdebin_step(mdebin);
1596 do_dr = do_per_step(step, ir->nstdisreout);
1597 do_or = do_per_step(step, ir->nstorireout);
1599 print_ebin(mdoutf_get_fp_ene(outf), do_ene, do_dr, do_or, do_log ? fplog : NULL,
1601 eprNORMAL, bCompact, mdebin, fcd, groups, &(ir->opts));
1605 pull_print_output(ir->pull, step, t);
1608 if (do_per_step(step, ir->nstlog))
1610 if (fflush(fplog) != 0)
1612 gmx_fatal(FARGS, "Cannot flush logfile - maybe you are out of disk space?");
1618 /* Have to do this part _after_ outputting the logfile and the edr file */
1619 /* Gets written into the state at the beginning of next loop*/
1620 state->fep_state = lamnew;
1622 /* Print the remaining wall clock time for the run */
1623 if (MULTIMASTER(cr) &&
1624 (do_verbose || gmx_got_usr_signal()) &&
1629 fprintf(stderr, "\n");
1631 print_time(stderr, walltime_accounting, step, ir, cr);
1634 /* Ion/water position swapping.
1635 * Not done in last step since trajectory writing happens before this call
1636 * in the MD loop and exchanges would be lost anyway. */
1637 bNeedRepartition = FALSE;
1638 if ((ir->eSwapCoords != eswapNO) && (step > 0) && !bLastStep &&
1639 do_per_step(step, ir->swap->nstswap))
1641 bNeedRepartition = do_swapcoords(cr, step, t, ir, wcycle,
1642 bRerunMD ? rerun_fr.x : state->x,
1643 bRerunMD ? rerun_fr.box : state->box,
1644 top_global, MASTER(cr) && bVerbose, bRerunMD);
1646 if (bNeedRepartition && DOMAINDECOMP(cr))
1648 dd_collect_state(cr->dd, state, state_global);
1652 /* Replica exchange */
1656 bExchanged = replica_exchange(fplog, cr, repl_ex,
1657 state_global, enerd,
1661 if ( (bExchanged || bNeedRepartition) && DOMAINDECOMP(cr) )
1663 dd_partition_system(fplog, step, cr, TRUE, 1,
1664 state_global, top_global, ir,
1665 state, &f, mdatoms, top, fr,
1666 vsite, shellfc, constr,
1667 nrnb, wcycle, FALSE);
1672 bStartingFromCpt = FALSE;
1674 /* ####### SET VARIABLES FOR NEXT ITERATION IF THEY STILL NEED IT ###### */
1675 /* With all integrators, except VV, we need to retain the pressure
1676 * at the current step for coupling at the next step.
1678 if ((state->flags & (1<<estPRES_PREV)) &&
1680 (ir->nstpcouple > 0 && step % ir->nstpcouple == 0)))
1682 /* Store the pressure in t_state for pressure coupling
1683 * at the next MD step.
1685 copy_mat(pres, state->pres_prev);
1688 /* ####### END SET VARIABLES FOR NEXT ITERATION ###### */
1690 if ( (membed != NULL) && (!bLastStep) )
1692 rescale_membed(step_rel, membed, state_global->x);
1699 /* read next frame from input trajectory */
1700 bNotLastFrame = read_next_frame(oenv, status, &rerun_fr);
1705 rerun_parallel_comm(cr, &rerun_fr, &bNotLastFrame);
1709 cycles = wallcycle_stop(wcycle, ewcSTEP);
1710 if (DOMAINDECOMP(cr) && wcycle)
1712 dd_cycles_add(cr->dd, cycles, ddCyclStep);
1715 if (!bRerunMD || !rerun_fr.bStep)
1717 /* increase the MD step number */
1722 if (step_rel == wcycle_get_reset_counters(wcycle) ||
1723 gs.set[eglsRESETCOUNTERS] != 0)
1725 /* Reset all the counters related to performance over the run */
1726 reset_all_counters(fplog, cr, step, &step_rel, ir, wcycle, nrnb, walltime_accounting,
1727 use_GPU(fr->nbv) ? fr->nbv : NULL);
1728 wcycle_set_reset_counters(wcycle, -1);
1729 if (!(cr->duty & DUTY_PME))
1731 /* Tell our PME node to reset its counters */
1732 gmx_pme_send_resetcounters(cr, step);
1734 /* Correct max_hours for the elapsed time */
1735 max_hours -= elapsed_time/(60.0*60.0);
1736 bResetCountersHalfMaxH = FALSE;
1737 gs.set[eglsRESETCOUNTERS] = 0;
1740 /* If bIMD is TRUE, the master updates the IMD energy record and sends positions to VMD client */
1741 IMD_prep_energies_send_positions(ir->bIMD && MASTER(cr), bIMDstep, ir->imd, enerd, step, bCalcEner, wcycle);
1744 /* End of main MD loop */
1747 /* Closing TNG files can include compressing data. Therefore it is good to do that
1748 * before stopping the time measurements. */
1749 mdoutf_tng_close(outf);
1751 /* Stop measuring walltime */
1752 walltime_accounting_end(walltime_accounting);
1754 if (bRerunMD && MASTER(cr))
1759 if (!(cr->duty & DUTY_PME))
1761 /* Tell the PME only node to finish */
1762 gmx_pme_send_finish(cr);
1767 if (ir->nstcalcenergy > 0 && !bRerunMD)
1769 print_ebin(mdoutf_get_fp_ene(outf), FALSE, FALSE, FALSE, fplog, step, t,
1770 eprAVER, FALSE, mdebin, fcd, groups, &(ir->opts));
1779 pme_loadbal_done(pme_loadbal, cr, fplog, use_GPU(fr->nbv));
1782 if (shellfc && fplog)
1784 fprintf(fplog, "Fraction of iterations that converged: %.2f %%\n",
1785 (nconverged*100.0)/step_rel);
1786 fprintf(fplog, "Average number of force evaluations per MD step: %.2f\n\n",
1790 if (repl_ex_nst > 0 && MASTER(cr))
1792 print_replica_exchange_statistics(fplog, repl_ex);
1795 /* IMD cleanup, if bIMD is TRUE. */
1796 IMD_finalize(ir->bIMD, ir->imd);
1798 walltime_accounting_set_nsteps_done(walltime_accounting, step_rel);