2 * This file is part of the GROMACS molecular simulation package.
4 * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
5 * Copyright (c) 2001-2004, The GROMACS development team.
6 * Copyright (c) 2011,2012,2013,2014,2015, by the GROMACS development team, led by
7 * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
8 * and including many others, as listed in the AUTHORS file in the
9 * top-level source directory and at http://www.gromacs.org.
11 * GROMACS is free software; you can redistribute it and/or
12 * modify it under the terms of the GNU Lesser General Public License
13 * as published by the Free Software Foundation; either version 2.1
14 * of the License, or (at your option) any later version.
16 * GROMACS is distributed in the hope that it will be useful,
17 * but WITHOUT ANY WARRANTY; without even the implied warranty of
18 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
19 * Lesser General Public License for more details.
21 * You should have received a copy of the GNU Lesser General Public
22 * License along with GROMACS; if not, see
23 * http://www.gnu.org/licenses, or write to the Free Software Foundation,
24 * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
26 * If you want to redistribute modifications to GROMACS, please
27 * consider that scientific software is very special. Version
28 * control is crucial - bugs must be traceable. We will be happy to
29 * consider code for inclusion in the official distribution, but
30 * derived work must not be called official GROMACS. Details are found
31 * in the README & COPYING files - if they are missing, get the
32 * official version at http://www.gromacs.org.
34 * To help us fund GROMACS development, we humbly ask that you cite
35 * the research papers on the package. Check out http://www.gromacs.org.
42 #include "gromacs/utility/smalloc.h"
54 #include "md_support.h"
55 #include "md_logging.h"
69 #include "domdec_network.h"
70 #include "gromacs/gmxlib/topsort.h"
74 #include "gromacs/gmxpreprocess/compute_io.h"
75 #include "checkpoint.h"
76 #include "mtop_util.h"
77 #include "sighandler.h"
79 #include "gromacs/utility/cstringutil.h"
80 #include "pme_loadbal.h"
83 #include "types/nlistheuristics.h"
84 #include "types/iteratedconstraints.h"
85 #include "nbnxn_cuda_data_mgmt.h"
87 #include "gromacs/utility/gmxmpi.h"
88 #include "gromacs/fileio/confio.h"
89 #include "gromacs/fileio/trajectory_writing.h"
90 #include "gromacs/fileio/trnio.h"
91 #include "gromacs/fileio/trxio.h"
92 #include "gromacs/fileio/xtcio.h"
93 #include "gromacs/timing/wallcycle.h"
94 #include "gromacs/timing/walltime_accounting.h"
95 #include "gromacs/pulling/pull.h"
96 #include "gromacs/swap/swapcoords.h"
97 #include "gromacs/imd/imd.h"
100 #include "corewrap.h"
103 static void reset_all_counters(FILE *fplog, t_commrec *cr,
105 gmx_int64_t *step_rel, t_inputrec *ir,
106 gmx_wallcycle_t wcycle, t_nrnb *nrnb,
107 gmx_walltime_accounting_t walltime_accounting,
108 nbnxn_cuda_ptr_t cu_nbv)
110 char sbuf[STEPSTRSIZE];
112 /* Reset all the counters related to performance over the run */
113 md_print_warn(cr, fplog, "step %s: resetting all time and cycle counters\n",
114 gmx_step_str(step, sbuf));
118 nbnxn_cuda_reset_timings(cu_nbv);
121 wallcycle_stop(wcycle, ewcRUN);
122 wallcycle_reset_all(wcycle);
123 if (DOMAINDECOMP(cr))
125 reset_dd_statistics_counters(cr->dd);
128 ir->init_step += *step_rel;
129 ir->nsteps -= *step_rel;
131 wallcycle_start(wcycle, ewcRUN);
132 walltime_accounting_start(walltime_accounting);
133 print_date_and_time(fplog, cr->nodeid, "Restarted time", gmx_gettime());
136 double do_md(FILE *fplog, t_commrec *cr, int nfile, const t_filenm fnm[],
137 const output_env_t oenv, gmx_bool bVerbose, gmx_bool bCompact,
139 gmx_vsite_t *vsite, gmx_constr_t constr,
140 int stepout, t_inputrec *ir,
141 gmx_mtop_t *top_global,
143 t_state *state_global,
145 t_nrnb *nrnb, gmx_wallcycle_t wcycle,
146 gmx_edsam_t ed, t_forcerec *fr,
147 int repl_ex_nst, int repl_ex_nex, int repl_ex_seed, gmx_membed_t membed,
148 real cpt_period, real max_hours,
149 const char gmx_unused *deviceOptions,
152 gmx_walltime_accounting_t walltime_accounting)
154 gmx_mdoutf_t outf = NULL;
155 gmx_int64_t step, step_rel;
157 double t, t0, lam0[efptNR];
158 gmx_bool bGStatEveryStep, bGStat, bCalcVir, bCalcEner;
159 gmx_bool bNS, bNStList, bSimAnn, bStopCM, bRerunMD, bNotLastFrame = FALSE,
160 bFirstStep, bStateFromCP, bStateFromTPX, bInitStep, bLastStep,
161 bBornRadii, bStartingFromCpt;
162 gmx_bool bDoDHDL = FALSE, bDoFEP = FALSE, bDoExpanded = FALSE;
163 gmx_bool do_ene, do_log, do_verbose, bRerunWarnNoV = TRUE,
164 bForceUpdate = FALSE, bCPT;
165 gmx_bool bMasterState;
166 int force_flags, cglo_flags;
167 tensor force_vir, shake_vir, total_vir, tmp_vir, pres;
172 t_state *bufstate = NULL;
173 matrix *scale_tot, pcoupl_mu, M, ebox;
176 gmx_repl_ex_t repl_ex = NULL;
179 t_mdebin *mdebin = NULL;
180 t_state *state = NULL;
181 rvec *f_global = NULL;
182 gmx_enerdata_t *enerd;
184 gmx_global_stat_t gstat;
185 gmx_update_t upd = NULL;
186 t_graph *graph = NULL;
188 gmx_groups_t *groups;
189 gmx_ekindata_t *ekind, *ekind_save;
190 gmx_shellfc_t shellfc;
191 int count, nconverged = 0;
194 gmx_bool bConverged = TRUE, bOK, bSumEkinhOld, bDoReplEx, bExchanged, bNeedRepartition;
196 gmx_bool bResetCountersHalfMaxH = FALSE;
197 gmx_bool bVV, bIterativeCase, bFirstIterate, bTemp, bPres, bTrotter;
198 gmx_bool bUpdateDoLR;
203 real veta_save, scalevir, tracevir;
209 real saved_conserved_quantity = 0;
214 char sbuf[STEPSTRSIZE], sbuf2[STEPSTRSIZE];
215 int handled_stop_condition = gmx_stop_cond_none; /* compare to get_stop_condition*/
216 gmx_iterate_t iterate;
217 gmx_int64_t multisim_nsteps = -1; /* number of steps to do before first multisim
218 simulation stops. If equal to zero, don't
219 communicate any more between multisims.*/
220 /* PME load balancing data for GPU kernels */
221 pme_load_balancing_t pme_loadbal = NULL;
223 gmx_bool bPMETuneTry = FALSE, bPMETuneRunning = FALSE;
226 gmx_bool bIMDstep = FALSE;
229 /* Temporary addition for FAHCORE checkpointing */
233 /* Check for special mdrun options */
234 bRerunMD = (Flags & MD_RERUN);
235 bAppend = (Flags & MD_APPENDFILES);
236 if (Flags & MD_RESETCOUNTERSHALFWAY)
240 /* Signal to reset the counters half the simulation steps. */
241 wcycle_set_reset_counters(wcycle, ir->nsteps/2);
243 /* Signal to reset the counters halfway the simulation time. */
244 bResetCountersHalfMaxH = (max_hours > 0);
247 /* md-vv uses averaged full step velocities for T-control
248 md-vv-avek uses averaged half step velocities for T-control (but full step ekin for P control)
249 md uses averaged half step kinetic energies to determine temperature unless defined otherwise by GMX_EKIN_AVE_VEL; */
251 /* all the iteratative cases - only if there are constraints */
252 bIterativeCase = ((IR_NPH_TROTTER(ir) || IR_NPT_TROTTER(ir)) && (constr) && (!bRerunMD));
253 gmx_iterate_init(&iterate, FALSE); /* The default value of iterate->bIterationActive is set to
254 false in this step. The correct value, true or false,
255 is set at each step, as it depends on the frequency of temperature
256 and pressure control.*/
257 bTrotter = (bVV && (IR_NPT_TROTTER(ir) || IR_NPH_TROTTER(ir) || IR_NVT_TROTTER(ir)));
261 /* Since we don't know if the frames read are related in any way,
262 * rebuild the neighborlist at every step.
265 ir->nstcalcenergy = 1;
269 check_ir_old_tpx_versions(cr, fplog, ir, top_global);
271 nstglobalcomm = check_nstglobalcomm(fplog, cr, nstglobalcomm, ir);
272 bGStatEveryStep = (nstglobalcomm == 1);
274 if (!bGStatEveryStep && ir->nstlist == -1 && fplog != NULL)
277 "To reduce the energy communication with nstlist = -1\n"
278 "the neighbor list validity should not be checked at every step,\n"
279 "this means that exact integration is not guaranteed.\n"
280 "The neighbor list validity is checked after:\n"
281 " <n.list life time> - 2*std.dev.(n.list life time) steps.\n"
282 "In most cases this will result in exact integration.\n"
283 "This reduces the energy communication by a factor of 2 to 3.\n"
284 "If you want less energy communication, set nstlist > 3.\n\n");
289 ir->nstxout_compressed = 0;
291 groups = &top_global->groups;
294 init_md(fplog, cr, ir, oenv, &t, &t0, state_global->lambda,
295 &(state_global->fep_state), lam0,
296 nrnb, top_global, &upd,
297 nfile, fnm, &outf, &mdebin,
298 force_vir, shake_vir, mu_tot, &bSimAnn, &vcm, Flags, wcycle);
300 clear_mat(total_vir);
302 /* Energy terms and groups */
304 init_enerdata(top_global->groups.grps[egcENER].nr, ir->fepvals->n_lambda,
306 if (DOMAINDECOMP(cr))
312 snew(f, top_global->natoms);
315 /* Kinetic energy data */
317 init_ekindata(fplog, top_global, &(ir->opts), ekind);
318 /* needed for iteration of constraints */
320 init_ekindata(fplog, top_global, &(ir->opts), ekind_save);
321 /* Copy the cos acceleration to the groups struct */
322 ekind->cosacc.cos_accel = ir->cos_accel;
324 gstat = global_stat_init(ir);
327 /* Check for polarizable models and flexible constraints */
328 shellfc = init_shell_flexcon(fplog,
329 top_global, n_flexible_constraints(constr),
330 (ir->bContinuation ||
331 (DOMAINDECOMP(cr) && !MASTER(cr))) ?
332 NULL : state_global->x);
333 if (shellfc && ir->nstcalcenergy != 1)
335 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);
337 if (shellfc && DOMAINDECOMP(cr))
339 gmx_fatal(FARGS, "Shell particles are not implemented with domain decomposition, use a single rank");
341 if (shellfc && ir->eI == eiNM)
343 /* Currently shells don't work with Normal Modes */
344 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");
347 if (vsite && ir->eI == eiNM)
349 /* Currently virtual sites don't work with Normal Modes */
350 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");
353 if (bRerunMD && fr->cutoff_scheme == ecutsVERLET && ir->opts.ngener > 1 && fr->nbv && fr->nbv->bUseGPU)
355 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");
360 tMPI_Thread_mutex_lock(&deform_init_box_mutex);
361 set_deform_reference_box(upd,
362 deform_init_init_step_tpx,
363 deform_init_box_tpx);
364 tMPI_Thread_mutex_unlock(&deform_init_box_mutex);
368 double io = compute_io(ir, top_global->natoms, groups, mdebin->ebin->nener, 1);
369 if ((io > 2000) && MASTER(cr))
372 "\nWARNING: This run will generate roughly %.0f Mb of data\n\n",
377 if (DOMAINDECOMP(cr))
379 top = dd_init_local_top(top_global);
382 dd_init_local_state(cr->dd, state_global, state);
384 if (DDMASTER(cr->dd) && ir->nstfout)
386 snew(f_global, state_global->natoms);
391 top = gmx_mtop_generate_local_top(top_global, ir);
393 forcerec_set_excl_load(fr, top);
395 state = serial_init_local_state(state_global);
398 atoms2md(top_global, ir, 0, NULL, top_global->natoms, mdatoms);
402 set_vsite_top(vsite, top, mdatoms, cr);
405 if (ir->ePBC != epbcNONE && !fr->bMolPBC)
407 graph = mk_graph(fplog, &(top->idef), 0, top_global->natoms, FALSE, FALSE);
412 make_local_shells(cr, mdatoms, shellfc);
415 setup_bonded_threading(fr, &top->idef);
418 /* Set up interactive MD (IMD) */
419 init_IMD(ir, cr, top_global, fplog, ir->nstcalcenergy, state_global->x,
420 nfile, fnm, oenv, imdport, Flags);
422 if (DOMAINDECOMP(cr))
424 /* Distribute the charge groups over the nodes from the master node */
425 dd_partition_system(fplog, ir->init_step, cr, TRUE, 1,
426 state_global, top_global, ir,
427 state, &f, mdatoms, top, fr,
428 vsite, shellfc, constr,
429 nrnb, wcycle, FALSE);
433 update_mdatoms(mdatoms, state->lambda[efptMASS]);
435 if (opt2bSet("-cpi", nfile, fnm))
437 bStateFromCP = gmx_fexist_master(opt2fn_master("-cpi", nfile, fnm, cr), cr);
441 bStateFromCP = FALSE;
446 init_expanded_ensemble(bStateFromCP, ir, &state->dfhist);
453 /* Update mdebin with energy history if appending to output files */
454 if (Flags & MD_APPENDFILES)
456 restore_energyhistory_from_state(mdebin, &state_global->enerhist);
460 /* We might have read an energy history from checkpoint,
461 * free the allocated memory and reset the counts.
463 done_energyhistory(&state_global->enerhist);
464 init_energyhistory(&state_global->enerhist);
467 /* Set the initial energy history in state by updating once */
468 update_energyhistory(&state_global->enerhist, mdebin);
471 /* Initialize constraints */
472 if (constr && !DOMAINDECOMP(cr))
474 set_constraints(constr, top, ir, mdatoms, cr);
477 if (repl_ex_nst > 0 && MASTER(cr))
479 repl_ex = init_replica_exchange(fplog, cr->ms, state_global, ir,
480 repl_ex_nst, repl_ex_nex, repl_ex_seed);
483 /* PME tuning is only supported with GPUs or PME nodes and not with rerun.
484 * PME tuning is not supported with PME only for LJ and not for Coulomb.
486 if ((Flags & MD_TUNEPME) &&
487 EEL_PME(fr->eeltype) &&
488 ( (fr->cutoff_scheme == ecutsVERLET && fr->nbv->bUseGPU) || !(cr->duty & DUTY_PME)) &&
491 pme_loadbal_init(&pme_loadbal, ir, state->box, fr->ic, fr->pmedata);
493 if (cr->duty & DUTY_PME)
495 /* Start tuning right away, as we can't measure the load */
496 bPMETuneRunning = TRUE;
500 /* Separate PME nodes, we can measure the PP/PME load balance */
505 if (!ir->bContinuation && !bRerunMD)
507 if (mdatoms->cFREEZE && (state->flags & (1<<estV)))
509 /* Set the velocities of frozen particles to zero */
510 for (i = 0; i < mdatoms->homenr; i++)
512 for (m = 0; m < DIM; m++)
514 if (ir->opts.nFreeze[mdatoms->cFREEZE[i]][m])
524 /* Constrain the initial coordinates and velocities */
525 do_constrain_first(fplog, constr, ir, mdatoms, state,
530 /* Construct the virtual sites for the initial configuration */
531 construct_vsites(vsite, state->x, ir->delta_t, NULL,
532 top->idef.iparams, top->idef.il,
533 fr->ePBC, fr->bMolPBC, cr, state->box);
539 /* set free energy calculation frequency as the minimum
540 greatest common denominator of nstdhdl, nstexpanded, and repl_ex_nst*/
541 nstfep = ir->fepvals->nstdhdl;
544 nstfep = gmx_greatest_common_divisor(ir->expandedvals->nstexpanded, nstfep);
548 nstfep = gmx_greatest_common_divisor(repl_ex_nst, nstfep);
551 /* Be REALLY careful about what flags you set here. You CANNOT assume
552 * this is the first step, since we might be restarting from a checkpoint,
553 * and in that case we should not do any modifications to the state.
555 bStopCM = (ir->comm_mode != ecmNO && !ir->bContinuation);
557 cglo_flags = (CGLO_TEMPERATURE | CGLO_GSTAT
558 | (bStopCM ? CGLO_STOPCM : 0)
559 | (bVV ? CGLO_PRESSURE : 0)
560 | (bVV ? CGLO_CONSTRAINT : 0)
561 | (bRerunMD ? CGLO_RERUNMD : 0)
562 | ((Flags & MD_READ_EKIN) ? CGLO_READEKIN : 0));
564 bSumEkinhOld = FALSE;
565 compute_globals(fplog, gstat, cr, ir, fr, ekind, state, state_global, mdatoms, nrnb, vcm,
566 NULL, enerd, force_vir, shake_vir, total_vir, pres, mu_tot,
567 constr, NULL, FALSE, state->box,
568 top_global, &bSumEkinhOld, cglo_flags);
569 if (ir->eI == eiVVAK)
571 /* a second call to get the half step temperature initialized as well */
572 /* we do the same call as above, but turn the pressure off -- internally to
573 compute_globals, this is recognized as a velocity verlet half-step
574 kinetic energy calculation. This minimized excess variables, but
575 perhaps loses some logic?*/
577 compute_globals(fplog, gstat, cr, ir, fr, ekind, state, state_global, mdatoms, nrnb, vcm,
578 NULL, enerd, force_vir, shake_vir, total_vir, pres, mu_tot,
579 constr, NULL, FALSE, state->box,
580 top_global, &bSumEkinhOld,
581 cglo_flags &~(CGLO_STOPCM | CGLO_PRESSURE));
584 /* Calculate the initial half step temperature, and save the ekinh_old */
585 if (!(Flags & MD_STARTFROMCPT))
587 for (i = 0; (i < ir->opts.ngtc); i++)
589 copy_mat(ekind->tcstat[i].ekinh, ekind->tcstat[i].ekinh_old);
594 enerd->term[F_TEMP] *= 2; /* result of averages being done over previous and current step,
595 and there is no previous step */
598 /* if using an iterative algorithm, we need to create a working directory for the state. */
601 bufstate = init_bufstate(state);
604 /* need to make an initiation call to get the Trotter variables set, as well as other constants for non-trotter
605 temperature control */
606 trotter_seq = init_npt_vars(ir, state, &MassQ, bTrotter);
610 if (constr && !ir->bContinuation && ir->eConstrAlg == econtLINCS)
613 "RMS relative constraint deviation after constraining: %.2e\n",
614 constr_rmsd(constr, FALSE));
616 if (EI_STATE_VELOCITY(ir->eI))
618 fprintf(fplog, "Initial temperature: %g K\n", enerd->term[F_TEMP]);
622 fprintf(stderr, "starting md rerun '%s', reading coordinates from"
623 " input trajectory '%s'\n\n",
624 *(top_global->name), opt2fn("-rerun", nfile, fnm));
627 fprintf(stderr, "Calculated time to finish depends on nsteps from "
628 "run input file,\nwhich may not correspond to the time "
629 "needed to process input trajectory.\n\n");
635 fprintf(stderr, "starting mdrun '%s'\n",
636 *(top_global->name));
639 sprintf(tbuf, "%8.1f", (ir->init_step+ir->nsteps)*ir->delta_t);
643 sprintf(tbuf, "%s", "infinite");
645 if (ir->init_step > 0)
647 fprintf(stderr, "%s steps, %s ps (continuing from step %s, %8.1f ps).\n",
648 gmx_step_str(ir->init_step+ir->nsteps, sbuf), tbuf,
649 gmx_step_str(ir->init_step, sbuf2),
650 ir->init_step*ir->delta_t);
654 fprintf(stderr, "%s steps, %s ps.\n",
655 gmx_step_str(ir->nsteps, sbuf), tbuf);
658 fprintf(fplog, "\n");
661 walltime_accounting_start(walltime_accounting);
662 wallcycle_start(wcycle, ewcRUN);
663 print_start(fplog, cr, walltime_accounting, "mdrun");
665 /* safest point to do file checkpointing is here. More general point would be immediately before integrator call */
667 chkpt_ret = fcCheckPointParallel( cr->nodeid,
671 gmx_fatal( 3, __FILE__, __LINE__, "Checkpoint error on step %d\n", 0 );
676 /***********************************************************
680 ************************************************************/
682 /* if rerunMD then read coordinates and velocities from input trajectory */
685 if (getenv("GMX_FORCE_UPDATE"))
693 bNotLastFrame = read_first_frame(oenv, &status,
694 opt2fn("-rerun", nfile, fnm),
695 &rerun_fr, TRX_NEED_X | TRX_READ_V);
696 if (rerun_fr.natoms != top_global->natoms)
699 "Number of atoms in trajectory (%d) does not match the "
700 "run input file (%d)\n",
701 rerun_fr.natoms, top_global->natoms);
703 if (ir->ePBC != epbcNONE)
707 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);
709 if (max_cutoff2(ir->ePBC, rerun_fr.box) < sqr(fr->rlistlong))
711 gmx_fatal(FARGS, "Rerun trajectory frame step %d time %f has too small box dimensions", rerun_fr.step, rerun_fr.time);
718 rerun_parallel_comm(cr, &rerun_fr, &bNotLastFrame);
721 if (ir->ePBC != epbcNONE)
723 /* Set the shift vectors.
724 * Necessary here when have a static box different from the tpr box.
726 calc_shifts(rerun_fr.box, fr->shift_vec);
730 /* loop over MD steps or if rerunMD to end of input trajectory */
732 /* Skip the first Nose-Hoover integration when we get the state from tpx */
733 bStateFromTPX = !bStateFromCP;
734 bInitStep = bFirstStep && (bStateFromTPX || bVV);
735 bStartingFromCpt = (Flags & MD_STARTFROMCPT) && bInitStep;
737 bSumEkinhOld = FALSE;
740 bNeedRepartition = FALSE;
742 init_global_signals(&gs, cr, ir, repl_ex_nst);
744 step = ir->init_step;
747 if (ir->nstlist == -1)
749 init_nlistheuristics(&nlh, bGStatEveryStep, step);
752 if (MULTISIM(cr) && (repl_ex_nst <= 0 ))
754 /* check how many steps are left in other sims */
755 multisim_nsteps = get_multisim_nsteps(cr, ir->nsteps);
759 /* and stop now if we should */
760 bLastStep = (bRerunMD || (ir->nsteps >= 0 && step_rel > ir->nsteps) ||
761 ((multisim_nsteps >= 0) && (step_rel >= multisim_nsteps )));
762 while (!bLastStep || (bRerunMD && bNotLastFrame))
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 = (do_per_step(step, nstfep) && (ir->efep != efepNO));
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 bNStList = (ir->nstlist > 0 && step % ir->nstlist == 0);
881 bNS = (bFirstStep || bExchanged || bNeedRepartition || bNStList || bDoFEP ||
882 (ir->nstlist == -1 && nlh.nabnsb > 0));
884 if (bNS && ir->nstlist == -1)
886 set_nlistheuristics(&nlh, bFirstStep || bExchanged || bNeedRepartition || bDoFEP, step);
890 /* check whether we should stop because another simulation has
894 if ( (multisim_nsteps >= 0) && (step_rel >= multisim_nsteps) &&
895 (multisim_nsteps != ir->nsteps) )
902 "Stopping simulation %d because another one has finished\n",
906 gs.sig[eglsCHKPT] = 1;
911 /* < 0 means stop at next step, > 0 means stop at next NS step */
912 if ( (gs.set[eglsSTOPCOND] < 0) ||
913 ( (gs.set[eglsSTOPCOND] > 0) && (bNStList || ir->nstlist == 0) ) )
918 /* Determine whether or not to update the Born radii if doing GB */
919 bBornRadii = bFirstStep;
920 if (ir->implicit_solvent && (step % ir->nstgbradii == 0))
925 do_log = do_per_step(step, ir->nstlog) || bFirstStep || bLastStep;
926 do_verbose = bVerbose &&
927 (step % stepout == 0 || bFirstStep || bLastStep);
929 if (bNS && !(bFirstStep && ir->bContinuation && !bRerunMD))
937 bMasterState = FALSE;
938 /* Correct the new box if it is too skewed */
939 if (DYNAMIC_BOX(*ir))
941 if (correct_box(fplog, step, state->box, graph))
946 if (DOMAINDECOMP(cr) && bMasterState)
948 dd_collect_state(cr->dd, state, state_global);
952 if (DOMAINDECOMP(cr))
954 /* Repartition the domain decomposition */
955 wallcycle_start(wcycle, ewcDOMDEC);
956 dd_partition_system(fplog, step, cr,
957 bMasterState, nstglobalcomm,
958 state_global, top_global, ir,
959 state, &f, mdatoms, top, fr,
960 vsite, shellfc, constr,
962 do_verbose && !bPMETuneRunning);
963 wallcycle_stop(wcycle, ewcDOMDEC);
964 /* If using an iterative integrator, reallocate space to match the decomposition */
968 if (MASTER(cr) && do_log)
970 print_ebin_header(fplog, step, t, state->lambda[efptFEP]); /* can we improve the information printed here? */
973 if (ir->efep != efepNO)
975 update_mdatoms(mdatoms, state->lambda[efptMASS]);
978 if ((bRerunMD && rerun_fr.bV) || bExchanged)
981 /* We need the kinetic energy at minus the half step for determining
982 * the full step kinetic energy and possibly for T-coupling.*/
983 /* This may not be quite working correctly yet . . . . */
984 compute_globals(fplog, gstat, cr, ir, fr, ekind, state, state_global, mdatoms, nrnb, vcm,
985 wcycle, enerd, NULL, NULL, NULL, NULL, mu_tot,
986 constr, NULL, FALSE, state->box,
987 top_global, &bSumEkinhOld,
988 CGLO_RERUNMD | CGLO_GSTAT | CGLO_TEMPERATURE);
990 clear_mat(force_vir);
992 /* We write a checkpoint at this MD step when:
993 * either at an NS step when we signalled through gs,
994 * or at the last step (but not when we do not want confout),
995 * but never at the first step or with rerun.
997 bCPT = (((gs.set[eglsCHKPT] && (bNS || ir->nstlist == 0)) ||
998 (bLastStep && (Flags & MD_CONFOUT))) &&
999 step > ir->init_step && !bRerunMD);
1002 gs.set[eglsCHKPT] = 0;
1005 /* Determine the energy and pressure:
1006 * at nstcalcenergy steps and at energy output steps (set below).
1008 if (EI_VV(ir->eI) && (!bInitStep))
1010 /* for vv, the first half of the integration actually corresponds
1011 to the previous step. bCalcEner is only required to be evaluated on the 'next' step,
1012 but the virial needs to be calculated on both the current step and the 'next' step. Future
1013 reorganization may be able to get rid of one of the bCalcVir=TRUE steps. */
1015 bCalcEner = do_per_step(step-1, ir->nstcalcenergy);
1016 bCalcVir = bCalcEner ||
1017 (ir->epc != epcNO && (do_per_step(step, ir->nstpcouple) || do_per_step(step-1, ir->nstpcouple)));
1021 bCalcEner = do_per_step(step, ir->nstcalcenergy);
1022 bCalcVir = bCalcEner ||
1023 (ir->epc != epcNO && do_per_step(step, ir->nstpcouple));
1026 /* Do we need global communication ? */
1027 bGStat = (bCalcVir || bCalcEner || bStopCM ||
1028 do_per_step(step, nstglobalcomm) || (bVV && IR_NVT_TROTTER(ir) && do_per_step(step-1, nstglobalcomm)) ||
1029 (ir->nstlist == -1 && !bRerunMD && step >= nlh.step_nscheck));
1031 do_ene = (do_per_step(step, ir->nstenergy) || bLastStep);
1033 if (do_ene || do_log || bDoReplEx)
1040 /* these CGLO_ options remain the same throughout the iteration */
1041 cglo_flags = ((bRerunMD ? CGLO_RERUNMD : 0) |
1042 (bGStat ? CGLO_GSTAT : 0)
1045 force_flags = (GMX_FORCE_STATECHANGED |
1046 ((DYNAMIC_BOX(*ir) || bRerunMD) ? GMX_FORCE_DYNAMICBOX : 0) |
1047 GMX_FORCE_ALLFORCES |
1049 (bCalcVir ? GMX_FORCE_VIRIAL : 0) |
1050 (bCalcEner ? GMX_FORCE_ENERGY : 0) |
1051 (bDoFEP ? GMX_FORCE_DHDL : 0)
1056 if (do_per_step(step, ir->nstcalclr))
1058 force_flags |= GMX_FORCE_DO_LR;
1064 /* Now is the time to relax the shells */
1065 count = relax_shell_flexcon(fplog, cr, bVerbose, step,
1066 ir, bNS, force_flags,
1069 state, f, force_vir, mdatoms,
1070 nrnb, wcycle, graph, groups,
1071 shellfc, fr, bBornRadii, t, mu_tot,
1073 mdoutf_get_fp_field(outf));
1083 /* The coordinates (x) are shifted (to get whole molecules)
1085 * This is parallellized as well, and does communication too.
1086 * Check comments in sim_util.c
1088 do_force(fplog, cr, ir, step, nrnb, wcycle, top, groups,
1089 state->box, state->x, &state->hist,
1090 f, force_vir, mdatoms, enerd, fcd,
1091 state->lambda, graph,
1092 fr, vsite, mu_tot, t, mdoutf_get_fp_field(outf), ed, bBornRadii,
1093 (bNS ? GMX_FORCE_NS : 0) | force_flags);
1096 if (bVV && !bStartingFromCpt && !bRerunMD)
1097 /* ############### START FIRST UPDATE HALF-STEP FOR VV METHODS############### */
1101 wallcycle_start(wcycle, ewcUPDATE);
1102 if (ir->eI == eiVV && bInitStep)
1104 /* if using velocity verlet with full time step Ekin,
1105 * take the first half step only to compute the
1106 * virial for the first step. From there,
1107 * revert back to the initial coordinates
1108 * so that the input is actually the initial step.
1110 snew(vbuf, state->natoms);
1111 copy_rvecn(state->v, vbuf, 0, state->natoms); /* should make this better for parallelizing? */
1115 /* this is for NHC in the Ekin(t+dt/2) version of vv */
1116 trotter_update(ir, step, ekind, enerd, state, total_vir, mdatoms, &MassQ, trotter_seq, ettTSEQ1);
1119 /* If we are using twin-range interactions where the long-range component
1120 * is only evaluated every nstcalclr>1 steps, we should do a special update
1121 * step to combine the long-range forces on these steps.
1122 * For nstcalclr=1 this is not done, since the forces would have been added
1123 * directly to the short-range forces already.
1125 * TODO Remove various aspects of VV+twin-range in master
1126 * branch, because VV integrators did not ever support
1127 * twin-range multiple time stepping with constraints.
1129 bUpdateDoLR = (fr->bTwinRange && do_per_step(step, ir->nstcalclr));
1131 update_coords(fplog, step, ir, mdatoms, state, fr->bMolPBC,
1132 f, bUpdateDoLR, fr->f_twin, bCalcVir ? &fr->vir_twin_constr : NULL, fcd,
1133 ekind, M, upd, bInitStep, etrtVELOCITY1,
1134 cr, nrnb, constr, &top->idef);
1136 if (bIterativeCase && do_per_step(step-1, ir->nstpcouple) && !bInitStep)
1138 gmx_iterate_init(&iterate, TRUE);
1140 /* for iterations, we save these vectors, as we will be self-consistently iterating
1143 /*#### UPDATE EXTENDED VARIABLES IN TROTTER FORMULATION */
1145 /* save the state */
1146 if (iterate.bIterationActive)
1148 copy_coupling_state(state, bufstate, ekind, ekind_save, &(ir->opts));
1151 bFirstIterate = TRUE;
1152 while (bFirstIterate || iterate.bIterationActive)
1154 if (iterate.bIterationActive)
1156 copy_coupling_state(bufstate, state, ekind_save, ekind, &(ir->opts));
1157 if (bFirstIterate && bTrotter)
1159 /* The first time through, we need a decent first estimate
1160 of veta(t+dt) to compute the constraints. Do
1161 this by computing the box volume part of the
1162 trotter integration at this time. Nothing else
1163 should be changed by this routine here. If
1164 !(first time), we start with the previous value
1167 veta_save = state->veta;
1168 trotter_update(ir, step, ekind, enerd, state, total_vir, mdatoms, &MassQ, trotter_seq, ettTSEQ0);
1169 vetanew = state->veta;
1170 state->veta = veta_save;
1175 if (!bRerunMD || rerun_fr.bV || bForceUpdate) /* Why is rerun_fr.bV here? Unclear. */
1177 wallcycle_stop(wcycle, ewcUPDATE);
1178 update_constraints(fplog, step, NULL, ir, ekind, mdatoms,
1179 state, fr->bMolPBC, graph, f,
1180 &top->idef, shake_vir,
1181 cr, nrnb, wcycle, upd, constr,
1182 TRUE, bCalcVir, vetanew);
1183 wallcycle_start(wcycle, ewcUPDATE);
1185 if (bCalcVir && bUpdateDoLR && ir->nstcalclr > 1)
1187 /* Correct the virial for multiple time stepping */
1188 m_sub(shake_vir, fr->vir_twin_constr, shake_vir);
1193 gmx_fatal(FARGS, "Constraint error: Shake, Lincs or Settle could not solve the constrains");
1199 /* Need to unshift here if a do_force has been
1200 called in the previous step */
1201 unshift_self(graph, state->box, state->x);
1204 /* if VV, compute the pressure and constraints */
1205 /* For VV2, we strictly only need this if using pressure
1206 * control, but we really would like to have accurate pressures
1208 * Think about ways around this in the future?
1209 * For now, keep this choice in comments.
1211 /*bPres = (ir->eI==eiVV || IR_NPT_TROTTER(ir)); */
1212 /*bTemp = ((ir->eI==eiVV &&(!bInitStep)) || (ir->eI==eiVVAK && IR_NPT_TROTTER(ir)));*/
1214 bTemp = ((ir->eI == eiVV && (!bInitStep)) || (ir->eI == eiVVAK));
1215 if (bCalcEner && ir->eI == eiVVAK) /*MRS: 7/9/2010 -- this still doesn't fix it?*/
1217 bSumEkinhOld = TRUE;
1219 /* for vv, the first half of the integration actually corresponds to the previous step.
1220 So we need information from the last step in the first half of the integration */
1221 if (bGStat || do_per_step(step-1, nstglobalcomm))
1223 wallcycle_stop(wcycle, ewcUPDATE);
1224 compute_globals(fplog, gstat, cr, ir, fr, ekind, state, state_global, mdatoms, nrnb, vcm,
1225 wcycle, enerd, force_vir, shake_vir, total_vir, pres, mu_tot,
1226 constr, NULL, FALSE, state->box,
1227 top_global, &bSumEkinhOld,
1230 | (bTemp ? CGLO_TEMPERATURE : 0)
1231 | (bPres ? CGLO_PRESSURE : 0)
1232 | (bPres ? CGLO_CONSTRAINT : 0)
1233 | (bStopCM ? CGLO_STOPCM : 0)
1234 | ((iterate.bIterationActive) ? CGLO_ITERATE : 0)
1235 | (bFirstIterate ? CGLO_FIRSTITERATE : 0)
1238 /* explanation of above:
1239 a) We compute Ekin at the full time step
1240 if 1) we are using the AveVel Ekin, and it's not the
1241 initial step, or 2) if we are using AveEkin, but need the full
1242 time step kinetic energy for the pressure (always true now, since we want accurate statistics).
1243 b) If we are using EkinAveEkin for the kinetic energy for the temperature control, we still feed in
1244 EkinAveVel because it's needed for the pressure */
1245 wallcycle_start(wcycle, ewcUPDATE);
1247 /* temperature scaling and pressure scaling to produce the extended variables at t+dt */
1252 m_add(force_vir, shake_vir, total_vir); /* we need the un-dispersion corrected total vir here */
1253 trotter_update(ir, step, ekind, enerd, state, total_vir, mdatoms, &MassQ, trotter_seq, ettTSEQ2);
1259 wallcycle_stop(wcycle, ewcUPDATE);
1260 /* We need the kinetic energy at minus the half step for determining
1261 * the full step kinetic energy and possibly for T-coupling.*/
1262 /* This may not be quite working correctly yet . . . . */
1263 compute_globals(fplog, gstat, cr, ir, fr, ekind, state, state_global, mdatoms, nrnb, vcm,
1264 wcycle, enerd, NULL, NULL, NULL, NULL, mu_tot,
1265 constr, NULL, FALSE, state->box,
1266 top_global, &bSumEkinhOld,
1267 CGLO_RERUNMD | CGLO_GSTAT | CGLO_TEMPERATURE);
1268 wallcycle_start(wcycle, ewcUPDATE);
1273 if (iterate.bIterationActive &&
1274 done_iterating(cr, fplog, step, &iterate, bFirstIterate,
1275 state->veta, &vetanew))
1279 bFirstIterate = FALSE;
1282 if (bTrotter && !bInitStep)
1284 copy_mat(shake_vir, state->svir_prev);
1285 copy_mat(force_vir, state->fvir_prev);
1286 if (IR_NVT_TROTTER(ir) && ir->eI == eiVV)
1288 /* update temperature and kinetic energy now that step is over - this is the v(t+dt) point */
1289 enerd->term[F_TEMP] = sum_ekin(&(ir->opts), ekind, NULL, (ir->eI == eiVV), FALSE);
1290 enerd->term[F_EKIN] = trace(ekind->ekin);
1293 /* if it's the initial step, we performed this first step just to get the constraint virial */
1294 if (ir->eI == eiVV && bInitStep)
1296 copy_rvecn(vbuf, state->v, 0, state->natoms);
1299 wallcycle_stop(wcycle, ewcUPDATE);
1302 /* MRS -- now done iterating -- compute the conserved quantity */
1305 saved_conserved_quantity = compute_conserved_from_auxiliary(ir, state, &MassQ);
1308 last_ekin = enerd->term[F_EKIN];
1310 if ((ir->eDispCorr != edispcEnerPres) && (ir->eDispCorr != edispcAllEnerPres))
1312 saved_conserved_quantity -= enerd->term[F_DISPCORR];
1314 /* sum up the foreign energy and dhdl terms for vv. currently done every step so that dhdl is correct in the .edr */
1317 sum_dhdl(enerd, state->lambda, ir->fepvals);
1321 /* ######## END FIRST UPDATE STEP ############## */
1322 /* ######## If doing VV, we now have v(dt) ###### */
1325 /* perform extended ensemble sampling in lambda - we don't
1326 actually move to the new state before outputting
1327 statistics, but if performing simulated tempering, we
1328 do update the velocities and the tau_t. */
1330 lamnew = ExpandedEnsembleDynamics(fplog, ir, enerd, state, &MassQ, state->fep_state, &state->dfhist, step, state->v, mdatoms);
1331 /* history is maintained in state->dfhist, but state_global is what is sent to trajectory and log output */
1332 copy_df_history(&state_global->dfhist, &state->dfhist);
1335 /* Now we have the energies and forces corresponding to the
1336 * coordinates at time t. We must output all of this before
1339 do_md_trajectory_writing(fplog, cr, nfile, fnm, step, step_rel, t,
1340 ir, state, state_global, top_global, fr,
1341 outf, mdebin, ekind, f, f_global,
1343 bCPT, bRerunMD, bLastStep, (Flags & MD_CONFOUT),
1345 /* Check if IMD step and do IMD communication, if bIMD is TRUE. */
1346 bIMDstep = do_IMD(ir->bIMD, step, cr, bNS, state->box, state->x, ir, t, wcycle);
1348 /* kludge -- virial is lost with restart for NPT control. Must restart */
1349 if (bStartingFromCpt && bVV)
1351 copy_mat(state->svir_prev, shake_vir);
1352 copy_mat(state->fvir_prev, force_vir);
1355 elapsed_time = walltime_accounting_get_current_elapsed_time(walltime_accounting);
1357 /* Check whether everything is still allright */
1358 if (((int)gmx_get_stop_condition() > handled_stop_condition)
1359 #ifdef GMX_THREAD_MPI
1364 /* this is just make gs.sig compatible with the hack
1365 of sending signals around by MPI_Reduce with together with
1367 if (gmx_get_stop_condition() == gmx_stop_cond_next_ns)
1369 gs.sig[eglsSTOPCOND] = 1;
1371 if (gmx_get_stop_condition() == gmx_stop_cond_next)
1373 gs.sig[eglsSTOPCOND] = -1;
1375 /* < 0 means stop at next step, > 0 means stop at next NS step */
1379 "\n\nReceived the %s signal, stopping at the next %sstep\n\n",
1380 gmx_get_signal_name(),
1381 gs.sig[eglsSTOPCOND] == 1 ? "NS " : "");
1385 "\n\nReceived the %s signal, stopping at the next %sstep\n\n",
1386 gmx_get_signal_name(),
1387 gs.sig[eglsSTOPCOND] == 1 ? "NS " : "");
1389 handled_stop_condition = (int)gmx_get_stop_condition();
1391 else if (MASTER(cr) && (bNS || ir->nstlist <= 0) &&
1392 (max_hours > 0 && elapsed_time > max_hours*60.0*60.0*0.99) &&
1393 gs.sig[eglsSTOPCOND] == 0 && gs.set[eglsSTOPCOND] == 0)
1395 /* Signal to terminate the run */
1396 gs.sig[eglsSTOPCOND] = 1;
1399 fprintf(fplog, "\nStep %s: Run time exceeded %.3f hours, will terminate the run\n", gmx_step_str(step, sbuf), max_hours*0.99);
1401 fprintf(stderr, "\nStep %s: Run time exceeded %.3f hours, will terminate the run\n", gmx_step_str(step, sbuf), max_hours*0.99);
1404 if (bResetCountersHalfMaxH && MASTER(cr) &&
1405 elapsed_time > max_hours*60.0*60.0*0.495)
1407 gs.sig[eglsRESETCOUNTERS] = 1;
1410 if (ir->nstlist == -1 && !bRerunMD)
1412 /* When bGStatEveryStep=FALSE, global_stat is only called
1413 * when we check the atom displacements, not at NS steps.
1414 * This means that also the bonded interaction count check is not
1415 * performed immediately after NS. Therefore a few MD steps could
1416 * be performed with missing interactions.
1417 * But wrong energies are never written to file,
1418 * since energies are only written after global_stat
1421 if (step >= nlh.step_nscheck)
1423 nlh.nabnsb = natoms_beyond_ns_buffer(ir, fr, &top->cgs,
1424 nlh.scale_tot, state->x);
1428 /* This is not necessarily true,
1429 * but step_nscheck is determined quite conservatively.
1435 /* In parallel we only have to check for checkpointing in steps
1436 * where we do global communication,
1437 * otherwise the other nodes don't know.
1439 if (MASTER(cr) && ((bGStat || !PAR(cr)) &&
1442 elapsed_time >= nchkpt*cpt_period*60.0)) &&
1443 gs.set[eglsCHKPT] == 0)
1445 gs.sig[eglsCHKPT] = 1;
1448 /* at the start of step, randomize or scale the velocities (trotter done elsewhere) */
1453 update_tcouple(step, ir, state, ekind, &MassQ, mdatoms);
1455 if (ETC_ANDERSEN(ir->etc)) /* keep this outside of update_tcouple because of the extra info required to pass */
1457 gmx_bool bIfRandomize;
1458 bIfRandomize = update_randomize_velocities(ir, step, cr, mdatoms, state, upd, constr);
1459 /* if we have constraints, we have to remove the kinetic energy parallel to the bonds */
1460 if (constr && bIfRandomize)
1462 update_constraints(fplog, step, NULL, ir, ekind, mdatoms,
1463 state, fr->bMolPBC, graph, f,
1464 &top->idef, tmp_vir,
1465 cr, nrnb, wcycle, upd, constr,
1466 TRUE, bCalcVir, vetanew);
1471 if (bIterativeCase && do_per_step(step, ir->nstpcouple))
1473 gmx_iterate_init(&iterate, TRUE);
1474 /* for iterations, we save these vectors, as we will be redoing the calculations */
1475 copy_coupling_state(state, bufstate, ekind, ekind_save, &(ir->opts));
1478 bFirstIterate = TRUE;
1479 while (bFirstIterate || iterate.bIterationActive)
1481 /* We now restore these vectors to redo the calculation with improved extended variables */
1482 if (iterate.bIterationActive)
1484 copy_coupling_state(bufstate, state, ekind_save, ekind, &(ir->opts));
1487 /* We make the decision to break or not -after- the calculation of Ekin and Pressure,
1488 so scroll down for that logic */
1490 /* ######### START SECOND UPDATE STEP ################# */
1491 /* Box is changed in update() when we do pressure coupling,
1492 * but we should still use the old box for energy corrections and when
1493 * writing it to the energy file, so it matches the trajectory files for
1494 * the same timestep above. Make a copy in a separate array.
1496 copy_mat(state->box, lastbox);
1501 if (!(bRerunMD && !rerun_fr.bV && !bForceUpdate))
1503 wallcycle_start(wcycle, ewcUPDATE);
1504 /* UPDATE PRESSURE VARIABLES IN TROTTER FORMULATION WITH CONSTRAINTS */
1507 if (iterate.bIterationActive)
1515 /* we use a new value of scalevir to converge the iterations faster */
1516 scalevir = tracevir/trace(shake_vir);
1518 msmul(shake_vir, scalevir, shake_vir);
1519 m_add(force_vir, shake_vir, total_vir);
1520 clear_mat(shake_vir);
1522 trotter_update(ir, step, ekind, enerd, state, total_vir, mdatoms, &MassQ, trotter_seq, ettTSEQ3);
1523 /* We can only do Berendsen coupling after we have summed
1524 * the kinetic energy or virial. Since the happens
1525 * in global_state after update, we should only do it at
1526 * step % nstlist = 1 with bGStatEveryStep=FALSE.
1531 update_tcouple(step, ir, state, ekind, &MassQ, mdatoms);
1532 update_pcouple(fplog, step, ir, state, pcoupl_mu, M, bInitStep);
1537 bUpdateDoLR = (fr->bTwinRange && do_per_step(step, ir->nstcalclr));
1539 /* velocity half-step update */
1540 update_coords(fplog, step, ir, mdatoms, state, fr->bMolPBC, f,
1541 bUpdateDoLR, fr->f_twin, bCalcVir ? &fr->vir_twin_constr : NULL, fcd,
1542 ekind, M, upd, FALSE, etrtVELOCITY2,
1543 cr, nrnb, constr, &top->idef);
1546 /* Above, initialize just copies ekinh into ekin,
1547 * it doesn't copy position (for VV),
1548 * and entire integrator for MD.
1551 if (ir->eI == eiVVAK)
1553 /* We probably only need md->homenr, not state->natoms */
1554 if (state->natoms > cbuf_nalloc)
1556 cbuf_nalloc = state->natoms;
1557 srenew(cbuf, cbuf_nalloc);
1559 copy_rvecn(state->x, cbuf, 0, state->natoms);
1561 bUpdateDoLR = (fr->bTwinRange && do_per_step(step, ir->nstcalclr));
1563 update_coords(fplog, step, ir, mdatoms, state, fr->bMolPBC, f,
1564 bUpdateDoLR, fr->f_twin, bCalcVir ? &fr->vir_twin_constr : NULL, fcd,
1565 ekind, M, upd, bInitStep, etrtPOSITION, cr, nrnb, constr, &top->idef);
1566 wallcycle_stop(wcycle, ewcUPDATE);
1568 update_constraints(fplog, step, &dvdl_constr, ir, ekind, mdatoms, state,
1569 fr->bMolPBC, graph, f,
1570 &top->idef, shake_vir,
1571 cr, nrnb, wcycle, upd, constr,
1572 FALSE, bCalcVir, state->veta);
1574 if (bCalcVir && bUpdateDoLR && ir->nstcalclr > 1)
1576 /* Correct the virial for multiple time stepping */
1577 m_sub(shake_vir, fr->vir_twin_constr, shake_vir);
1580 if (ir->eI == eiVVAK)
1582 /* erase F_EKIN and F_TEMP here? */
1583 /* just compute the kinetic energy at the half step to perform a trotter step */
1584 compute_globals(fplog, gstat, cr, ir, fr, ekind, state, state_global, mdatoms, nrnb, vcm,
1585 wcycle, enerd, force_vir, shake_vir, total_vir, pres, mu_tot,
1586 constr, NULL, FALSE, lastbox,
1587 top_global, &bSumEkinhOld,
1588 cglo_flags | CGLO_TEMPERATURE
1590 wallcycle_start(wcycle, ewcUPDATE);
1591 trotter_update(ir, step, ekind, enerd, state, total_vir, mdatoms, &MassQ, trotter_seq, ettTSEQ4);
1592 /* now we know the scaling, we can compute the positions again again */
1593 copy_rvecn(cbuf, state->x, 0, state->natoms);
1595 bUpdateDoLR = (fr->bTwinRange && do_per_step(step, ir->nstcalclr));
1597 update_coords(fplog, step, ir, mdatoms, state, fr->bMolPBC, f,
1598 bUpdateDoLR, fr->f_twin, bCalcVir ? &fr->vir_twin_constr : NULL, fcd,
1599 ekind, M, upd, bInitStep, etrtPOSITION, cr, nrnb, constr, &top->idef);
1600 wallcycle_stop(wcycle, ewcUPDATE);
1602 /* do we need an extra constraint here? just need to copy out of state->v to upd->xp? */
1603 /* are the small terms in the shake_vir here due
1604 * to numerical errors, or are they important
1605 * physically? I'm thinking they are just errors, but not completely sure.
1606 * For now, will call without actually constraining, constr=NULL*/
1607 update_constraints(fplog, step, NULL, ir, ekind, mdatoms,
1608 state, fr->bMolPBC, graph, f,
1609 &top->idef, tmp_vir,
1610 cr, nrnb, wcycle, upd, NULL,
1616 gmx_fatal(FARGS, "Constraint error: Shake, Lincs or Settle could not solve the constrains");
1619 if (fr->bSepDVDL && fplog && do_log)
1621 gmx_print_sepdvdl(fplog, "Constraint dV/dl", 0.0, dvdl_constr);
1625 /* this factor or 2 correction is necessary
1626 because half of the constraint force is removed
1627 in the vv step, so we have to double it. See
1628 the Redmine issue #1255. It is not yet clear
1629 if the factor of 2 is exact, or just a very
1630 good approximation, and this will be
1631 investigated. The next step is to see if this
1632 can be done adding a dhdl contribution from the
1633 rattle step, but this is somewhat more
1634 complicated with the current code. Will be
1635 investigated, hopefully for 4.6.3. However,
1636 this current solution is much better than
1637 having it completely wrong.
1639 enerd->term[F_DVDL_CONSTR] += 2*dvdl_constr;
1643 enerd->term[F_DVDL_CONSTR] += dvdl_constr;
1648 /* Need to unshift here */
1649 unshift_self(graph, state->box, state->x);
1654 wallcycle_start(wcycle, ewcVSITECONSTR);
1657 shift_self(graph, state->box, state->x);
1659 construct_vsites(vsite, state->x, ir->delta_t, state->v,
1660 top->idef.iparams, top->idef.il,
1661 fr->ePBC, fr->bMolPBC, cr, state->box);
1665 unshift_self(graph, state->box, state->x);
1667 wallcycle_stop(wcycle, ewcVSITECONSTR);
1670 /* ############## IF NOT VV, Calculate globals HERE, also iterate constraints ############ */
1671 /* With Leap-Frog we can skip compute_globals at
1672 * non-communication steps, but we need to calculate
1673 * the kinetic energy one step before communication.
1675 if (bGStat || (!EI_VV(ir->eI) && do_per_step(step+1, nstglobalcomm)))
1677 if (ir->nstlist == -1 && bFirstIterate)
1679 gs.sig[eglsNABNSB] = nlh.nabnsb;
1681 compute_globals(fplog, gstat, cr, ir, fr, ekind, state, state_global, mdatoms, nrnb, vcm,
1682 wcycle, enerd, force_vir, shake_vir, total_vir, pres, mu_tot,
1684 bFirstIterate ? &gs : NULL,
1685 (step_rel % gs.nstms == 0) &&
1686 (multisim_nsteps < 0 || (step_rel < multisim_nsteps)),
1688 top_global, &bSumEkinhOld,
1690 | (!EI_VV(ir->eI) || bRerunMD ? CGLO_ENERGY : 0)
1691 | (!EI_VV(ir->eI) && bStopCM ? CGLO_STOPCM : 0)
1692 | (!EI_VV(ir->eI) ? CGLO_TEMPERATURE : 0)
1693 | (!EI_VV(ir->eI) || bRerunMD ? CGLO_PRESSURE : 0)
1694 | (iterate.bIterationActive ? CGLO_ITERATE : 0)
1695 | (bFirstIterate ? CGLO_FIRSTITERATE : 0)
1698 if (ir->nstlist == -1 && bFirstIterate)
1700 nlh.nabnsb = gs.set[eglsNABNSB];
1701 gs.set[eglsNABNSB] = 0;
1704 /* bIterate is set to keep it from eliminating the old ekin kinetic energy terms */
1705 /* ############# END CALC EKIN AND PRESSURE ################# */
1707 /* Note: this is OK, but there are some numerical precision issues with using the convergence of
1708 the virial that should probably be addressed eventually. state->veta has better properies,
1709 but what we actually need entering the new cycle is the new shake_vir value. Ideally, we could
1710 generate the new shake_vir, but test the veta value for convergence. This will take some thought. */
1712 if (iterate.bIterationActive &&
1713 done_iterating(cr, fplog, step, &iterate, bFirstIterate,
1714 trace(shake_vir), &tracevir))
1718 bFirstIterate = FALSE;
1721 if (!bVV || bRerunMD)
1723 /* sum up the foreign energy and dhdl terms for md and sd. currently done every step so that dhdl is correct in the .edr */
1724 sum_dhdl(enerd, state->lambda, ir->fepvals);
1726 update_box(fplog, step, ir, mdatoms, state, f,
1727 ir->nstlist == -1 ? &nlh.scale_tot : NULL, pcoupl_mu, nrnb, upd);
1729 /* ################# END UPDATE STEP 2 ################# */
1730 /* #### We now have r(t+dt) and v(t+dt/2) ############# */
1732 /* The coordinates (x) were unshifted in update */
1735 /* We will not sum ekinh_old,
1736 * so signal that we still have to do it.
1738 bSumEkinhOld = TRUE;
1741 /* ######### BEGIN PREPARING EDR OUTPUT ########### */
1743 /* use the directly determined last velocity, not actually the averaged half steps */
1744 if (bTrotter && ir->eI == eiVV)
1746 enerd->term[F_EKIN] = last_ekin;
1748 enerd->term[F_ETOT] = enerd->term[F_EPOT] + enerd->term[F_EKIN];
1752 enerd->term[F_ECONSERVED] = enerd->term[F_ETOT] + saved_conserved_quantity;
1756 enerd->term[F_ECONSERVED] = enerd->term[F_ETOT] + compute_conserved_from_auxiliary(ir, state, &MassQ);
1758 /* ######### END PREPARING EDR OUTPUT ########### */
1763 gmx_bool do_dr, do_or;
1765 if (fplog && do_log && bDoExpanded)
1767 /* only needed if doing expanded ensemble */
1768 PrintFreeEnergyInfoToFile(fplog, ir->fepvals, ir->expandedvals, ir->bSimTemp ? ir->simtempvals : NULL,
1769 &state_global->dfhist, state->fep_state, ir->nstlog, step);
1771 if (!(bStartingFromCpt && (EI_VV(ir->eI))))
1775 upd_mdebin(mdebin, bDoDHDL, TRUE,
1776 t, mdatoms->tmass, enerd, state,
1777 ir->fepvals, ir->expandedvals, lastbox,
1778 shake_vir, force_vir, total_vir, pres,
1779 ekind, mu_tot, constr);
1783 upd_mdebin_step(mdebin);
1786 do_dr = do_per_step(step, ir->nstdisreout);
1787 do_or = do_per_step(step, ir->nstorireout);
1789 print_ebin(mdoutf_get_fp_ene(outf), do_ene, do_dr, do_or, do_log ? fplog : NULL,
1791 eprNORMAL, bCompact, mdebin, fcd, groups, &(ir->opts));
1793 if (ir->ePull != epullNO)
1795 pull_print_output(ir->pull, step, t);
1798 if (do_per_step(step, ir->nstlog))
1800 if (fflush(fplog) != 0)
1802 gmx_fatal(FARGS, "Cannot flush logfile - maybe you are out of disk space?");
1808 /* Have to do this part _after_ outputting the logfile and the edr file */
1809 /* Gets written into the state at the beginning of next loop*/
1810 state->fep_state = lamnew;
1812 /* Print the remaining wall clock time for the run */
1813 if (MULTIMASTER(cr) && (do_verbose || gmx_got_usr_signal()) && !bPMETuneRunning)
1817 fprintf(stderr, "\n");
1819 print_time(stderr, walltime_accounting, step, ir, cr);
1822 /* Ion/water position swapping.
1823 * Not done in last step since trajectory writing happens before this call
1824 * in the MD loop and exchanges would be lost anyway. */
1825 bNeedRepartition = FALSE;
1826 if ((ir->eSwapCoords != eswapNO) && (step > 0) && !bLastStep &&
1827 do_per_step(step, ir->swap->nstswap))
1829 bNeedRepartition = do_swapcoords(cr, step, t, ir, wcycle,
1830 bRerunMD ? rerun_fr.x : state->x,
1831 bRerunMD ? rerun_fr.box : state->box,
1832 top_global, MASTER(cr) && bVerbose, bRerunMD);
1834 if (bNeedRepartition && DOMAINDECOMP(cr))
1836 dd_collect_state(cr->dd, state, state_global);
1840 /* Replica exchange */
1844 bExchanged = replica_exchange(fplog, cr, repl_ex,
1845 state_global, enerd,
1849 if ( (bExchanged || bNeedRepartition) && DOMAINDECOMP(cr) )
1851 dd_partition_system(fplog, step, cr, TRUE, 1,
1852 state_global, top_global, ir,
1853 state, &f, mdatoms, top, fr,
1854 vsite, shellfc, constr,
1855 nrnb, wcycle, FALSE);
1860 bStartingFromCpt = FALSE;
1862 /* ####### SET VARIABLES FOR NEXT ITERATION IF THEY STILL NEED IT ###### */
1863 /* With all integrators, except VV, we need to retain the pressure
1864 * at the current step for coupling at the next step.
1866 if ((state->flags & (1<<estPRES_PREV)) &&
1868 (ir->nstpcouple > 0 && step % ir->nstpcouple == 0)))
1870 /* Store the pressure in t_state for pressure coupling
1871 * at the next MD step.
1873 copy_mat(pres, state->pres_prev);
1876 /* ####### END SET VARIABLES FOR NEXT ITERATION ###### */
1878 if ( (membed != NULL) && (!bLastStep) )
1880 rescale_membed(step_rel, membed, state_global->x);
1887 /* read next frame from input trajectory */
1888 bNotLastFrame = read_next_frame(oenv, status, &rerun_fr);
1893 rerun_parallel_comm(cr, &rerun_fr, &bNotLastFrame);
1897 if (!bRerunMD || !rerun_fr.bStep)
1899 /* increase the MD step number */
1904 cycles = wallcycle_stop(wcycle, ewcSTEP);
1905 if (DOMAINDECOMP(cr) && wcycle)
1907 dd_cycles_add(cr->dd, cycles, ddCyclStep);
1910 if (bPMETuneRunning || bPMETuneTry)
1912 /* PME grid + cut-off optimization with GPUs or PME nodes */
1914 /* Count the total cycles over the last steps */
1915 cycles_pmes += cycles;
1917 /* We can only switch cut-off at NS steps */
1918 if (step % ir->nstlist == 0)
1920 /* PME grid + cut-off optimization with GPUs or PME nodes */
1923 if (DDMASTER(cr->dd))
1925 /* PME node load is too high, start tuning */
1926 bPMETuneRunning = (dd_pme_f_ratio(cr->dd) >= 1.05);
1928 dd_bcast(cr->dd, sizeof(gmx_bool), &bPMETuneRunning);
1930 if (bPMETuneRunning &&
1931 fr->nbv->bUseGPU && DOMAINDECOMP(cr) &&
1932 !(cr->duty & DUTY_PME))
1934 /* Lock DLB=auto to off (does nothing when DLB=yes/no).
1935 * With GPUs + separate PME ranks, we don't want DLB.
1936 * This could happen when we scan coarse grids and
1937 * it would then never be turned off again.
1938 * This would hurt performance at the final, optimal
1939 * grid spacing, where DLB almost never helps.
1940 * Also, DLB can limit the cut-off for PME tuning.
1942 dd_dlb_set_lock(cr->dd, TRUE);
1945 if (bPMETuneRunning || step_rel > ir->nstlist*50)
1947 bPMETuneTry = FALSE;
1950 if (bPMETuneRunning)
1952 /* init_step might not be a multiple of nstlist,
1953 * but the first cycle is always skipped anyhow.
1956 pme_load_balance(pme_loadbal, cr,
1957 (bVerbose && MASTER(cr)) ? stderr : NULL,
1959 ir, state, cycles_pmes,
1960 fr->ic, fr->nbv, &fr->pmedata,
1963 /* Update constants in forcerec/inputrec to keep them in sync with fr->ic */
1964 fr->ewaldcoeff_q = fr->ic->ewaldcoeff_q;
1965 fr->ewaldcoeff_lj = fr->ic->ewaldcoeff_lj;
1966 fr->rlist = fr->ic->rlist;
1967 fr->rlistlong = fr->ic->rlistlong;
1968 fr->rcoulomb = fr->ic->rcoulomb;
1969 fr->rvdw = fr->ic->rvdw;
1971 if (ir->eDispCorr != edispcNO)
1973 calc_enervirdiff(NULL, ir->eDispCorr, fr);
1976 if (!bPMETuneRunning &&
1978 dd_dlb_is_locked(cr->dd))
1980 /* Unlock the DLB=auto, DLB is allowed to activate
1981 * (but we don't expect it to activate in most cases).
1983 dd_dlb_set_lock(cr->dd, FALSE);
1990 if (step_rel == wcycle_get_reset_counters(wcycle) ||
1991 gs.set[eglsRESETCOUNTERS] != 0)
1993 /* Reset all the counters related to performance over the run */
1994 reset_all_counters(fplog, cr, step, &step_rel, ir, wcycle, nrnb, walltime_accounting,
1995 fr->nbv != NULL && fr->nbv->bUseGPU ? fr->nbv->cu_nbv : NULL);
1996 wcycle_set_reset_counters(wcycle, -1);
1997 if (!(cr->duty & DUTY_PME))
1999 /* Tell our PME node to reset its counters */
2000 gmx_pme_send_resetcounters(cr, step);
2002 /* Correct max_hours for the elapsed time */
2003 max_hours -= elapsed_time/(60.0*60.0);
2004 bResetCountersHalfMaxH = FALSE;
2005 gs.set[eglsRESETCOUNTERS] = 0;
2008 /* If bIMD is TRUE, the master updates the IMD energy record and sends positions to VMD client */
2009 IMD_prep_energies_send_positions(ir->bIMD && MASTER(cr), bIMDstep, ir->imd, enerd, step, bCalcEner, wcycle);
2012 /* End of main MD loop */
2015 /* Closing TNG files can include compressing data. Therefore it is good to do that
2016 * before stopping the time measurements. */
2017 mdoutf_tng_close(outf);
2019 /* Stop measuring walltime */
2020 walltime_accounting_end(walltime_accounting);
2022 if (bRerunMD && MASTER(cr))
2027 if (!(cr->duty & DUTY_PME))
2029 /* Tell the PME only node to finish */
2030 gmx_pme_send_finish(cr);
2035 if (ir->nstcalcenergy > 0 && !bRerunMD)
2037 print_ebin(mdoutf_get_fp_ene(outf), FALSE, FALSE, FALSE, fplog, step, t,
2038 eprAVER, FALSE, mdebin, fcd, groups, &(ir->opts));
2045 if (ir->nstlist == -1 && nlh.nns > 0 && fplog)
2047 fprintf(fplog, "Average neighborlist lifetime: %.1f steps, std.dev.: %.1f steps\n", nlh.s1/nlh.nns, sqrt(nlh.s2/nlh.nns - sqr(nlh.s1/nlh.nns)));
2048 fprintf(fplog, "Average number of atoms that crossed the half buffer length: %.1f\n\n", nlh.ab/nlh.nns);
2051 if (pme_loadbal != NULL)
2053 pme_loadbal_done(pme_loadbal, cr, fplog,
2054 fr->nbv != NULL && fr->nbv->bUseGPU);
2057 if (shellfc && fplog)
2059 fprintf(fplog, "Fraction of iterations that converged: %.2f %%\n",
2060 (nconverged*100.0)/step_rel);
2061 fprintf(fplog, "Average number of force evaluations per MD step: %.2f\n\n",
2065 if (repl_ex_nst > 0 && MASTER(cr))
2067 print_replica_exchange_statistics(fplog, repl_ex);
2070 /* IMD cleanup, if bIMD is TRUE. */
2071 IMD_finalize(ir->bIMD, ir->imd);
2073 walltime_accounting_set_nsteps_done(walltime_accounting, step_rel);