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.
45 #include "thread_mpi/threads.h"
47 #include "gromacs/domdec/domdec.h"
48 #include "gromacs/domdec/domdec_network.h"
49 #include "gromacs/ewald/pme-load-balancing.h"
50 #include "gromacs/ewald/pme.h"
51 #include "gromacs/fileio/filenm.h"
52 #include "gromacs/fileio/mdoutf.h"
53 #include "gromacs/fileio/trajectory_writing.h"
54 #include "gromacs/fileio/trx.h"
55 #include "gromacs/fileio/trxio.h"
56 #include "gromacs/imd/imd.h"
57 #include "gromacs/legacyheaders/constr.h"
58 #include "gromacs/legacyheaders/ebin.h"
59 #include "gromacs/legacyheaders/force.h"
60 #include "gromacs/legacyheaders/md_logging.h"
61 #include "gromacs/legacyheaders/md_support.h"
62 #include "gromacs/legacyheaders/mdatoms.h"
63 #include "gromacs/legacyheaders/mdebin.h"
64 #include "gromacs/legacyheaders/mdrun.h"
65 #include "gromacs/legacyheaders/network.h"
66 #include "gromacs/legacyheaders/nrnb.h"
67 #include "gromacs/legacyheaders/ns.h"
68 #include "gromacs/legacyheaders/shellfc.h"
69 #include "gromacs/legacyheaders/sighandler.h"
70 #include "gromacs/legacyheaders/sim_util.h"
71 #include "gromacs/legacyheaders/tgroup.h"
72 #include "gromacs/legacyheaders/typedefs.h"
73 #include "gromacs/legacyheaders/update.h"
74 #include "gromacs/legacyheaders/vcm.h"
75 #include "gromacs/legacyheaders/vsite.h"
76 #include "gromacs/legacyheaders/types/commrec.h"
77 #include "gromacs/legacyheaders/types/constr.h"
78 #include "gromacs/legacyheaders/types/enums.h"
79 #include "gromacs/legacyheaders/types/fcdata.h"
80 #include "gromacs/legacyheaders/types/force_flags.h"
81 #include "gromacs/legacyheaders/types/forcerec.h"
82 #include "gromacs/legacyheaders/types/group.h"
83 #include "gromacs/legacyheaders/types/inputrec.h"
84 #include "gromacs/legacyheaders/types/interaction_const.h"
85 #include "gromacs/legacyheaders/types/mdatom.h"
86 #include "gromacs/legacyheaders/types/membedt.h"
87 #include "gromacs/legacyheaders/types/nrnb.h"
88 #include "gromacs/legacyheaders/types/oenv.h"
89 #include "gromacs/legacyheaders/types/shellfc.h"
90 #include "gromacs/legacyheaders/types/state.h"
91 #include "gromacs/listed-forces/manage-threading.h"
92 #include "gromacs/math/utilities.h"
93 #include "gromacs/math/vec.h"
94 #include "gromacs/math/vectypes.h"
95 #include "gromacs/mdlib/compute_io.h"
96 #include "gromacs/mdlib/mdrun_signalling.h"
97 #include "gromacs/mdlib/nb_verlet.h"
98 #include "gromacs/mdlib/nbnxn_gpu_data_mgmt.h"
99 #include "gromacs/pbcutil/mshift.h"
100 #include "gromacs/pbcutil/pbc.h"
101 #include "gromacs/pulling/pull.h"
102 #include "gromacs/swap/swapcoords.h"
103 #include "gromacs/timing/wallcycle.h"
104 #include "gromacs/timing/walltime_accounting.h"
105 #include "gromacs/topology/atoms.h"
106 #include "gromacs/topology/idef.h"
107 #include "gromacs/topology/mtop_util.h"
108 #include "gromacs/topology/topology.h"
109 #include "gromacs/utility/basedefinitions.h"
110 #include "gromacs/utility/cstringutil.h"
111 #include "gromacs/utility/fatalerror.h"
112 #include "gromacs/utility/real.h"
113 #include "gromacs/utility/smalloc.h"
120 #include "corewrap.h"
123 static void reset_all_counters(FILE *fplog, t_commrec *cr,
125 gmx_int64_t *step_rel, t_inputrec *ir,
126 gmx_wallcycle_t wcycle, t_nrnb *nrnb,
127 gmx_walltime_accounting_t walltime_accounting,
128 struct nonbonded_verlet_t *nbv)
130 char sbuf[STEPSTRSIZE];
132 /* Reset all the counters related to performance over the run */
133 md_print_warn(cr, fplog, "step %s: resetting all time and cycle counters\n",
134 gmx_step_str(step, sbuf));
138 nbnxn_gpu_reset_timings(nbv);
141 wallcycle_stop(wcycle, ewcRUN);
142 wallcycle_reset_all(wcycle);
143 if (DOMAINDECOMP(cr))
145 reset_dd_statistics_counters(cr->dd);
148 ir->init_step += *step_rel;
149 ir->nsteps -= *step_rel;
151 wallcycle_start(wcycle, ewcRUN);
152 walltime_accounting_start(walltime_accounting);
153 print_date_and_time(fplog, cr->nodeid, "Restarted time", gmx_gettime());
156 double do_md(FILE *fplog, t_commrec *cr, int nfile, const t_filenm fnm[],
157 const output_env_t oenv, gmx_bool bVerbose, gmx_bool bCompact,
159 gmx_vsite_t *vsite, gmx_constr_t constr,
160 int stepout, t_inputrec *ir,
161 gmx_mtop_t *top_global,
163 t_state *state_global,
165 t_nrnb *nrnb, gmx_wallcycle_t wcycle,
166 gmx_edsam_t ed, t_forcerec *fr,
167 int repl_ex_nst, int repl_ex_nex, int repl_ex_seed, gmx_membed_t membed,
168 real cpt_period, real max_hours,
171 gmx_walltime_accounting_t walltime_accounting)
173 gmx_mdoutf_t outf = NULL;
174 gmx_int64_t step, step_rel;
176 double t, t0, lam0[efptNR];
177 gmx_bool bGStatEveryStep, bGStat, bCalcVir, bCalcEner;
178 gmx_bool bNS, bNStList, bSimAnn, bStopCM, bRerunMD, bNotLastFrame = FALSE,
179 bFirstStep, bStateFromCP, bStateFromTPX, bInitStep, bLastStep,
180 bBornRadii, bStartingFromCpt;
181 gmx_bool bDoDHDL = FALSE, bDoFEP = FALSE, bDoExpanded = FALSE;
182 gmx_bool do_ene, do_log, do_verbose, bRerunWarnNoV = TRUE,
183 bForceUpdate = FALSE, bCPT;
184 gmx_bool bMasterState;
185 int force_flags, cglo_flags;
186 tensor force_vir, shake_vir, total_vir, tmp_vir, pres;
193 gmx_repl_ex_t repl_ex = NULL;
196 t_mdebin *mdebin = NULL;
197 t_state *state = NULL;
198 rvec *f_global = NULL;
199 gmx_enerdata_t *enerd;
201 gmx_global_stat_t gstat;
202 gmx_update_t upd = NULL;
203 t_graph *graph = NULL;
205 gmx_groups_t *groups;
206 gmx_ekindata_t *ekind;
207 gmx_shellfc_t shellfc;
208 int count, nconverged = 0;
210 gmx_bool bConverged = TRUE, bSumEkinhOld, bDoReplEx, bExchanged, bNeedRepartition;
211 gmx_bool bResetCountersHalfMaxH = FALSE;
212 gmx_bool bVV, bTemp, bPres, bTrotter;
213 gmx_bool bUpdateDoLR;
222 real saved_conserved_quantity = 0;
226 char sbuf[STEPSTRSIZE], sbuf2[STEPSTRSIZE];
227 int handled_stop_condition = gmx_stop_cond_none; /* compare to get_stop_condition*/
228 gmx_int64_t multisim_nsteps = -1; /* number of steps to do before first multisim
229 simulation stops. If equal to zero, don't
230 communicate any more between multisims.*/
231 /* PME load balancing data for GPU kernels */
232 pme_load_balancing_t *pme_loadbal;
233 gmx_bool bPMETune = FALSE;
234 gmx_bool bPMETunePrinting = FALSE;
237 gmx_bool bIMDstep = FALSE;
240 /* Temporary addition for FAHCORE checkpointing */
244 /* Check for special mdrun options */
245 bRerunMD = (Flags & MD_RERUN);
246 if (Flags & MD_RESETCOUNTERSHALFWAY)
250 /* Signal to reset the counters half the simulation steps. */
251 wcycle_set_reset_counters(wcycle, ir->nsteps/2);
253 /* Signal to reset the counters halfway the simulation time. */
254 bResetCountersHalfMaxH = (max_hours > 0);
257 /* md-vv uses averaged full step velocities for T-control
258 md-vv-avek uses averaged half step velocities for T-control (but full step ekin for P control)
259 md uses averaged half step kinetic energies to determine temperature unless defined otherwise by GMX_EKIN_AVE_VEL; */
261 bTrotter = (bVV && (IR_NPT_TROTTER(ir) || IR_NPH_TROTTER(ir) || IR_NVT_TROTTER(ir)));
265 /* Since we don't know if the frames read are related in any way,
266 * rebuild the neighborlist at every step.
269 ir->nstcalcenergy = 1;
273 check_ir_old_tpx_versions(cr, fplog, ir, top_global);
275 nstglobalcomm = check_nstglobalcomm(fplog, cr, nstglobalcomm, ir);
276 bGStatEveryStep = (nstglobalcomm == 1);
280 ir->nstxout_compressed = 0;
282 groups = &top_global->groups;
285 init_md(fplog, cr, ir, oenv, &t, &t0, state_global->lambda,
286 &(state_global->fep_state), lam0,
287 nrnb, top_global, &upd,
288 nfile, fnm, &outf, &mdebin,
289 force_vir, shake_vir, mu_tot, &bSimAnn, &vcm, Flags, wcycle);
291 clear_mat(total_vir);
293 /* Energy terms and groups */
295 init_enerdata(top_global->groups.grps[egcENER].nr, ir->fepvals->n_lambda,
297 if (DOMAINDECOMP(cr))
303 snew(f, top_global->natoms);
306 /* Kinetic energy data */
308 init_ekindata(fplog, top_global, &(ir->opts), ekind);
309 /* Copy the cos acceleration to the groups struct */
310 ekind->cosacc.cos_accel = ir->cos_accel;
312 gstat = global_stat_init(ir);
315 /* Check for polarizable models and flexible constraints */
316 shellfc = init_shell_flexcon(fplog,
317 top_global, n_flexible_constraints(constr),
318 (ir->bContinuation ||
319 (DOMAINDECOMP(cr) && !MASTER(cr))) ?
320 NULL : state_global->x);
321 if (shellfc && ir->nstcalcenergy != 1)
323 gmx_fatal(FARGS, "You have nstcalcenergy set to a value (%d) that is different from 1.\nThis is not supported in combinations with shell particles.\nPlease make a new tpr file.", ir->nstcalcenergy);
325 if (shellfc && DOMAINDECOMP(cr))
327 gmx_fatal(FARGS, "Shell particles are not implemented with domain decomposition, use a single rank");
329 if (shellfc && ir->eI == eiNM)
331 /* Currently shells don't work with Normal Modes */
332 gmx_fatal(FARGS, "Normal Mode analysis is not supported with shells.\nIf you'd like to help with adding support, we have an open discussion at http://redmine.gromacs.org/issues/879\n");
335 if (vsite && ir->eI == eiNM)
337 /* Currently virtual sites don't work with Normal Modes */
338 gmx_fatal(FARGS, "Normal Mode analysis is not supported with virtual sites.\nIf you'd like to help with adding support, we have an open discussion at http://redmine.gromacs.org/issues/879\n");
341 if (bRerunMD && fr->cutoff_scheme == ecutsVERLET && ir->opts.ngener > 1 && usingGpu(fr->nbv))
343 gmx_fatal(FARGS, "The Verlet scheme on GPUs does not support energy groups, so your rerun should probably use a .tpr file without energy groups, or mdrun -nb auto");
348 tMPI_Thread_mutex_lock(&deform_init_box_mutex);
349 set_deform_reference_box(upd,
350 deform_init_init_step_tpx,
351 deform_init_box_tpx);
352 tMPI_Thread_mutex_unlock(&deform_init_box_mutex);
356 double io = compute_io(ir, top_global->natoms, groups, mdebin->ebin->nener, 1);
357 if ((io > 2000) && MASTER(cr))
360 "\nWARNING: This run will generate roughly %.0f Mb of data\n\n",
365 if (DOMAINDECOMP(cr))
367 top = dd_init_local_top(top_global);
370 dd_init_local_state(cr->dd, state_global, state);
372 if (DDMASTER(cr->dd) && ir->nstfout)
374 snew(f_global, state_global->natoms);
379 top = gmx_mtop_generate_local_top(top_global, ir);
381 forcerec_set_excl_load(fr, top);
383 state = serial_init_local_state(state_global);
386 atoms2md(top_global, ir, 0, NULL, top_global->natoms, mdatoms);
390 set_vsite_top(vsite, top, mdatoms, cr);
393 if (ir->ePBC != epbcNONE && !fr->bMolPBC)
395 graph = mk_graph(fplog, &(top->idef), 0, top_global->natoms, FALSE, FALSE);
400 make_local_shells(cr, mdatoms, shellfc);
403 setup_bonded_threading(fr, &top->idef);
406 /* Set up interactive MD (IMD) */
407 init_IMD(ir, cr, top_global, fplog, ir->nstcalcenergy, state_global->x,
408 nfile, fnm, oenv, imdport, Flags);
410 if (DOMAINDECOMP(cr))
412 /* Distribute the charge groups over the nodes from the master node */
413 dd_partition_system(fplog, ir->init_step, cr, TRUE, 1,
414 state_global, top_global, ir,
415 state, &f, mdatoms, top, fr,
416 vsite, shellfc, constr,
421 update_mdatoms(mdatoms, state->lambda[efptMASS]);
423 if (opt2bSet("-cpi", nfile, fnm))
425 bStateFromCP = gmx_fexist_master(opt2fn_master("-cpi", nfile, fnm, cr), cr);
429 bStateFromCP = FALSE;
434 init_expanded_ensemble(bStateFromCP, ir, &state->dfhist);
441 /* Update mdebin with energy history if appending to output files */
442 if (Flags & MD_APPENDFILES)
444 restore_energyhistory_from_state(mdebin, &state_global->enerhist);
448 /* We might have read an energy history from checkpoint,
449 * free the allocated memory and reset the counts.
451 done_energyhistory(&state_global->enerhist);
452 init_energyhistory(&state_global->enerhist);
455 /* Set the initial energy history in state by updating once */
456 update_energyhistory(&state_global->enerhist, mdebin);
459 /* Initialize constraints */
460 if (constr && !DOMAINDECOMP(cr))
462 set_constraints(constr, top, ir, mdatoms, cr);
465 if (repl_ex_nst > 0 && MASTER(cr))
467 repl_ex = init_replica_exchange(fplog, cr->ms, state_global, ir,
468 repl_ex_nst, repl_ex_nex, repl_ex_seed);
471 /* PME tuning is only supported with PME for Coulomb. Is is not supported
472 * with only LJ PME, or for reruns.
474 bPMETune = ((Flags & MD_TUNEPME) && EEL_PME(fr->eeltype) && !bRerunMD &&
475 !(Flags & MD_REPRODUCIBLE));
478 pme_loadbal_init(&pme_loadbal, ir, state->box, fr->ic, fr->pmedata,
479 use_GPU(fr->nbv), !(cr->duty & DUTY_PME),
483 if (!ir->bContinuation && !bRerunMD)
485 if (mdatoms->cFREEZE && (state->flags & (1<<estV)))
487 /* Set the velocities of frozen particles to zero */
488 for (i = 0; i < mdatoms->homenr; i++)
490 for (m = 0; m < DIM; m++)
492 if (ir->opts.nFreeze[mdatoms->cFREEZE[i]][m])
502 /* Constrain the initial coordinates and velocities */
503 do_constrain_first(fplog, constr, ir, mdatoms, state,
508 /* Construct the virtual sites for the initial configuration */
509 construct_vsites(vsite, state->x, ir->delta_t, NULL,
510 top->idef.iparams, top->idef.il,
511 fr->ePBC, fr->bMolPBC, cr, state->box);
517 /* set free energy calculation frequency as the minimum
518 greatest common denominator of nstdhdl, nstexpanded, and repl_ex_nst*/
519 nstfep = ir->fepvals->nstdhdl;
522 nstfep = gmx_greatest_common_divisor(ir->fepvals->nstdhdl, nstfep);
526 nstfep = gmx_greatest_common_divisor(repl_ex_nst, nstfep);
529 /* Be REALLY careful about what flags you set here. You CANNOT assume
530 * this is the first step, since we might be restarting from a checkpoint,
531 * and in that case we should not do any modifications to the state.
533 bStopCM = (ir->comm_mode != ecmNO && !ir->bContinuation);
535 cglo_flags = (CGLO_TEMPERATURE | CGLO_GSTAT
536 | (bStopCM ? CGLO_STOPCM : 0)
537 | (bVV ? CGLO_PRESSURE : 0)
538 | (bVV ? CGLO_CONSTRAINT : 0)
539 | (bRerunMD ? CGLO_RERUNMD : 0)
540 | ((Flags & MD_READ_EKIN) ? CGLO_READEKIN : 0));
542 bSumEkinhOld = FALSE;
543 compute_globals(fplog, gstat, cr, ir, fr, ekind, state, state_global, mdatoms, nrnb, vcm,
544 NULL, enerd, force_vir, shake_vir, total_vir, pres, mu_tot,
545 constr, NULL, FALSE, state->box,
546 top_global, &bSumEkinhOld, cglo_flags);
547 if (ir->eI == eiVVAK)
549 /* a second call to get the half step temperature initialized as well */
550 /* we do the same call as above, but turn the pressure off -- internally to
551 compute_globals, this is recognized as a velocity verlet half-step
552 kinetic energy calculation. This minimized excess variables, but
553 perhaps loses some logic?*/
555 compute_globals(fplog, gstat, cr, ir, fr, ekind, state, state_global, mdatoms, nrnb, vcm,
556 NULL, enerd, force_vir, shake_vir, total_vir, pres, mu_tot,
557 constr, NULL, FALSE, state->box,
558 top_global, &bSumEkinhOld,
559 cglo_flags &~(CGLO_STOPCM | CGLO_PRESSURE));
562 /* Calculate the initial half step temperature, and save the ekinh_old */
563 if (!(Flags & MD_STARTFROMCPT))
565 for (i = 0; (i < ir->opts.ngtc); i++)
567 copy_mat(ekind->tcstat[i].ekinh, ekind->tcstat[i].ekinh_old);
572 enerd->term[F_TEMP] *= 2; /* result of averages being done over previous and current step,
573 and there is no previous step */
576 /* need to make an initiation call to get the Trotter variables set, as well as other constants for non-trotter
577 temperature control */
578 trotter_seq = init_npt_vars(ir, state, &MassQ, bTrotter);
582 if (constr && !ir->bContinuation && ir->eConstrAlg == econtLINCS)
585 "RMS relative constraint deviation after constraining: %.2e\n",
586 constr_rmsd(constr, FALSE));
588 if (EI_STATE_VELOCITY(ir->eI))
590 fprintf(fplog, "Initial temperature: %g K\n", enerd->term[F_TEMP]);
594 fprintf(stderr, "starting md rerun '%s', reading coordinates from"
595 " input trajectory '%s'\n\n",
596 *(top_global->name), opt2fn("-rerun", nfile, fnm));
599 fprintf(stderr, "Calculated time to finish depends on nsteps from "
600 "run input file,\nwhich may not correspond to the time "
601 "needed to process input trajectory.\n\n");
607 fprintf(stderr, "starting mdrun '%s'\n",
608 *(top_global->name));
611 sprintf(tbuf, "%8.1f", (ir->init_step+ir->nsteps)*ir->delta_t);
615 sprintf(tbuf, "%s", "infinite");
617 if (ir->init_step > 0)
619 fprintf(stderr, "%s steps, %s ps (continuing from step %s, %8.1f ps).\n",
620 gmx_step_str(ir->init_step+ir->nsteps, sbuf), tbuf,
621 gmx_step_str(ir->init_step, sbuf2),
622 ir->init_step*ir->delta_t);
626 fprintf(stderr, "%s steps, %s ps.\n",
627 gmx_step_str(ir->nsteps, sbuf), tbuf);
630 fprintf(fplog, "\n");
633 walltime_accounting_start(walltime_accounting);
634 wallcycle_start(wcycle, ewcRUN);
635 print_start(fplog, cr, walltime_accounting, "mdrun");
637 /* safest point to do file checkpointing is here. More general point would be immediately before integrator call */
639 chkpt_ret = fcCheckPointParallel( cr->nodeid,
643 gmx_fatal( 3, __FILE__, __LINE__, "Checkpoint error on step %d\n", 0 );
648 /***********************************************************
652 ************************************************************/
654 /* if rerunMD then read coordinates and velocities from input trajectory */
657 if (getenv("GMX_FORCE_UPDATE"))
665 bNotLastFrame = read_first_frame(oenv, &status,
666 opt2fn("-rerun", nfile, fnm),
667 &rerun_fr, TRX_NEED_X | TRX_READ_V);
668 if (rerun_fr.natoms != top_global->natoms)
671 "Number of atoms in trajectory (%d) does not match the "
672 "run input file (%d)\n",
673 rerun_fr.natoms, top_global->natoms);
675 if (ir->ePBC != epbcNONE)
679 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);
681 if (max_cutoff2(ir->ePBC, rerun_fr.box) < sqr(fr->rlistlong))
683 gmx_fatal(FARGS, "Rerun trajectory frame step %d time %f has too small box dimensions", rerun_fr.step, rerun_fr.time);
690 rerun_parallel_comm(cr, &rerun_fr, &bNotLastFrame);
693 if (ir->ePBC != epbcNONE)
695 /* Set the shift vectors.
696 * Necessary here when have a static box different from the tpr box.
698 calc_shifts(rerun_fr.box, fr->shift_vec);
702 /* loop over MD steps or if rerunMD to end of input trajectory */
704 /* Skip the first Nose-Hoover integration when we get the state from tpx */
705 bStateFromTPX = !bStateFromCP;
706 bInitStep = bFirstStep && (bStateFromTPX || bVV);
707 bStartingFromCpt = (Flags & MD_STARTFROMCPT) && bInitStep;
708 bSumEkinhOld = FALSE;
710 bNeedRepartition = FALSE;
712 init_global_signals(&gs, cr, ir, repl_ex_nst);
714 step = ir->init_step;
717 if (MULTISIM(cr) && (repl_ex_nst <= 0 ))
719 /* check how many steps are left in other sims */
720 multisim_nsteps = get_multisim_nsteps(cr, ir->nsteps);
724 /* and stop now if we should */
725 bLastStep = (bRerunMD || (ir->nsteps >= 0 && step_rel > ir->nsteps) ||
726 ((multisim_nsteps >= 0) && (step_rel >= multisim_nsteps )));
727 while (!bLastStep || (bRerunMD && bNotLastFrame))
730 /* Determine if this is a neighbor search step */
731 bNStList = (ir->nstlist > 0 && step % ir->nstlist == 0);
733 if (bPMETune && bNStList)
735 /* PME grid + cut-off optimization with GPUs or PME nodes */
736 pme_loadbal_do(pme_loadbal, cr,
737 (bVerbose && MASTER(cr)) ? stderr : NULL,
739 ir, fr, state, wcycle,
744 wallcycle_start(wcycle, ewcSTEP);
750 step = rerun_fr.step;
751 step_rel = step - ir->init_step;
764 bLastStep = (step_rel == ir->nsteps);
765 t = t0 + step*ir->delta_t;
768 if (ir->efep != efepNO || ir->bSimTemp)
770 /* find and set the current lambdas. If rerunning, we either read in a state, or a lambda value,
771 requiring different logic. */
773 set_current_lambdas(step, ir->fepvals, bRerunMD, &rerun_fr, state_global, state, lam0);
774 bDoDHDL = do_per_step(step, ir->fepvals->nstdhdl);
775 bDoFEP = (do_per_step(step, nstfep) && (ir->efep != efepNO));
776 bDoExpanded = (do_per_step(step, ir->expandedvals->nstexpanded)
777 && (ir->bExpanded) && (step > 0) && (!bStartingFromCpt));
780 bDoReplEx = ((repl_ex_nst > 0) && (step > 0) && !bLastStep &&
781 do_per_step(step, repl_ex_nst));
785 update_annealing_target_temp(&(ir->opts), t);
790 if (!DOMAINDECOMP(cr) || MASTER(cr))
792 for (i = 0; i < state_global->natoms; i++)
794 copy_rvec(rerun_fr.x[i], state_global->x[i]);
798 for (i = 0; i < state_global->natoms; i++)
800 copy_rvec(rerun_fr.v[i], state_global->v[i]);
805 for (i = 0; i < state_global->natoms; i++)
807 clear_rvec(state_global->v[i]);
811 fprintf(stderr, "\nWARNING: Some frames do not contain velocities.\n"
812 " Ekin, temperature and pressure are incorrect,\n"
813 " the virial will be incorrect when constraints are present.\n"
815 bRerunWarnNoV = FALSE;
819 copy_mat(rerun_fr.box, state_global->box);
820 copy_mat(state_global->box, state->box);
822 if (vsite && (Flags & MD_RERUN_VSITE))
824 if (DOMAINDECOMP(cr))
826 gmx_fatal(FARGS, "Vsite recalculation with -rerun is not implemented with domain decomposition, use a single rank");
830 /* Following is necessary because the graph may get out of sync
831 * with the coordinates if we only have every N'th coordinate set
833 mk_mshift(fplog, graph, fr->ePBC, state->box, state->x);
834 shift_self(graph, state->box, state->x);
836 construct_vsites(vsite, state->x, ir->delta_t, state->v,
837 top->idef.iparams, top->idef.il,
838 fr->ePBC, fr->bMolPBC, cr, state->box);
841 unshift_self(graph, state->box, state->x);
846 /* Stop Center of Mass motion */
847 bStopCM = (ir->comm_mode != ecmNO && do_per_step(step, ir->nstcomm));
851 /* for rerun MD always do Neighbour Searching */
852 bNS = (bFirstStep || ir->nstlist != 0);
857 bNS = (bFirstStep || bExchanged || bNeedRepartition || bNStList || bDoFEP);
860 /* check whether we should stop because another simulation has
864 if ( (multisim_nsteps >= 0) && (step_rel >= multisim_nsteps) &&
865 (multisim_nsteps != ir->nsteps) )
872 "Stopping simulation %d because another one has finished\n",
876 gs.sig[eglsCHKPT] = 1;
881 /* < 0 means stop at next step, > 0 means stop at next NS step */
882 if ( (gs.set[eglsSTOPCOND] < 0) ||
883 ( (gs.set[eglsSTOPCOND] > 0) && (bNStList || ir->nstlist == 0) ) )
888 /* Determine whether or not to update the Born radii if doing GB */
889 bBornRadii = bFirstStep;
890 if (ir->implicit_solvent && (step % ir->nstgbradii == 0))
895 do_log = do_per_step(step, ir->nstlog) || bFirstStep || bLastStep;
896 do_verbose = bVerbose &&
897 (step % stepout == 0 || bFirstStep || bLastStep);
899 if (bNS && !(bFirstStep && ir->bContinuation && !bRerunMD))
907 bMasterState = FALSE;
908 /* Correct the new box if it is too skewed */
909 if (DYNAMIC_BOX(*ir))
911 if (correct_box(fplog, step, state->box, graph))
916 if (DOMAINDECOMP(cr) && bMasterState)
918 dd_collect_state(cr->dd, state, state_global);
922 if (DOMAINDECOMP(cr))
924 /* Repartition the domain decomposition */
925 dd_partition_system(fplog, step, cr,
926 bMasterState, nstglobalcomm,
927 state_global, top_global, ir,
928 state, &f, mdatoms, top, fr,
929 vsite, shellfc, constr,
931 do_verbose && !bPMETunePrinting);
935 if (MASTER(cr) && do_log)
937 print_ebin_header(fplog, step, t, state->lambda[efptFEP]); /* can we improve the information printed here? */
940 if (ir->efep != efepNO)
942 update_mdatoms(mdatoms, state->lambda[efptMASS]);
945 if ((bRerunMD && rerun_fr.bV) || bExchanged)
948 /* We need the kinetic energy at minus the half step for determining
949 * the full step kinetic energy and possibly for T-coupling.*/
950 /* This may not be quite working correctly yet . . . . */
951 compute_globals(fplog, gstat, cr, ir, fr, ekind, state, state_global, mdatoms, nrnb, vcm,
952 wcycle, enerd, NULL, NULL, NULL, NULL, mu_tot,
953 constr, NULL, FALSE, state->box,
954 top_global, &bSumEkinhOld,
955 CGLO_RERUNMD | CGLO_GSTAT | CGLO_TEMPERATURE);
957 clear_mat(force_vir);
959 /* We write a checkpoint at this MD step when:
960 * either at an NS step when we signalled through gs,
961 * or at the last step (but not when we do not want confout),
962 * but never at the first step or with rerun.
964 bCPT = (((gs.set[eglsCHKPT] && (bNS || ir->nstlist == 0)) ||
965 (bLastStep && (Flags & MD_CONFOUT))) &&
966 step > ir->init_step && !bRerunMD);
969 gs.set[eglsCHKPT] = 0;
972 /* Determine the energy and pressure:
973 * at nstcalcenergy steps and at energy output steps (set below).
975 if (EI_VV(ir->eI) && (!bInitStep))
977 /* for vv, the first half of the integration actually corresponds
978 to the previous step. bCalcEner is only required to be evaluated on the 'next' step,
979 but the virial needs to be calculated on both the current step and the 'next' step. Future
980 reorganization may be able to get rid of one of the bCalcVir=TRUE steps. */
982 bCalcEner = do_per_step(step-1, ir->nstcalcenergy);
983 bCalcVir = bCalcEner ||
984 (ir->epc != epcNO && (do_per_step(step, ir->nstpcouple) || do_per_step(step-1, ir->nstpcouple)));
988 bCalcEner = do_per_step(step, ir->nstcalcenergy);
989 bCalcVir = bCalcEner ||
990 (ir->epc != epcNO && do_per_step(step, ir->nstpcouple));
993 /* Do we need global communication ? */
994 bGStat = (bCalcVir || bCalcEner || bStopCM ||
995 do_per_step(step, nstglobalcomm) ||
996 (bVV && IR_NVT_TROTTER(ir) && do_per_step(step-1, nstglobalcomm)));
998 do_ene = (do_per_step(step, ir->nstenergy) || bLastStep);
1000 if (do_ene || do_log || bDoReplEx)
1007 /* these CGLO_ options remain the same throughout the iteration */
1008 cglo_flags = ((bRerunMD ? CGLO_RERUNMD : 0) |
1009 (bGStat ? CGLO_GSTAT : 0)
1012 force_flags = (GMX_FORCE_STATECHANGED |
1013 ((DYNAMIC_BOX(*ir) || bRerunMD) ? GMX_FORCE_DYNAMICBOX : 0) |
1014 GMX_FORCE_ALLFORCES |
1016 (bCalcVir ? GMX_FORCE_VIRIAL : 0) |
1017 (bCalcEner ? GMX_FORCE_ENERGY : 0) |
1018 (bDoFEP ? GMX_FORCE_DHDL : 0)
1023 if (do_per_step(step, ir->nstcalclr))
1025 force_flags |= GMX_FORCE_DO_LR;
1031 /* Now is the time to relax the shells */
1032 count = relax_shell_flexcon(fplog, cr, bVerbose, step,
1033 ir, bNS, force_flags,
1036 state, f, force_vir, mdatoms,
1037 nrnb, wcycle, graph, groups,
1038 shellfc, fr, bBornRadii, t, mu_tot,
1040 mdoutf_get_fp_field(outf));
1050 /* The coordinates (x) are shifted (to get whole molecules)
1052 * This is parallellized as well, and does communication too.
1053 * Check comments in sim_util.c
1055 do_force(fplog, cr, ir, step, nrnb, wcycle, top, groups,
1056 state->box, state->x, &state->hist,
1057 f, force_vir, mdatoms, enerd, fcd,
1058 state->lambda, graph,
1059 fr, vsite, mu_tot, t, mdoutf_get_fp_field(outf), ed, bBornRadii,
1060 (bNS ? GMX_FORCE_NS : 0) | force_flags);
1063 if (bVV && !bStartingFromCpt && !bRerunMD)
1064 /* ############### START FIRST UPDATE HALF-STEP FOR VV METHODS############### */
1068 wallcycle_start(wcycle, ewcUPDATE);
1069 if (ir->eI == eiVV && bInitStep)
1071 /* if using velocity verlet with full time step Ekin,
1072 * take the first half step only to compute the
1073 * virial for the first step. From there,
1074 * revert back to the initial coordinates
1075 * so that the input is actually the initial step.
1077 snew(vbuf, state->natoms);
1078 copy_rvecn(state->v, vbuf, 0, state->natoms); /* should make this better for parallelizing? */
1082 /* this is for NHC in the Ekin(t+dt/2) version of vv */
1083 trotter_update(ir, step, ekind, enerd, state, total_vir, mdatoms, &MassQ, trotter_seq, ettTSEQ1);
1086 /* If we are using twin-range interactions where the long-range component
1087 * is only evaluated every nstcalclr>1 steps, we should do a special update
1088 * step to combine the long-range forces on these steps.
1089 * For nstcalclr=1 this is not done, since the forces would have been added
1090 * directly to the short-range forces already.
1092 * TODO Remove various aspects of VV+twin-range in master
1093 * branch, because VV integrators did not ever support
1094 * twin-range multiple time stepping with constraints.
1096 bUpdateDoLR = (fr->bTwinRange && do_per_step(step, ir->nstcalclr));
1098 update_coords(fplog, step, ir, mdatoms, state, fr->bMolPBC,
1099 f, bUpdateDoLR, fr->f_twin, bCalcVir ? &fr->vir_twin_constr : NULL, fcd,
1100 ekind, M, upd, bInitStep, etrtVELOCITY1,
1101 cr, nrnb, constr, &top->idef);
1103 if (!bRerunMD || rerun_fr.bV || bForceUpdate) /* Why is rerun_fr.bV here? Unclear. */
1105 wallcycle_stop(wcycle, ewcUPDATE);
1106 update_constraints(fplog, step, NULL, ir, mdatoms,
1107 state, fr->bMolPBC, graph, f,
1108 &top->idef, shake_vir,
1109 cr, nrnb, wcycle, upd, constr,
1111 wallcycle_start(wcycle, ewcUPDATE);
1112 if (bCalcVir && bUpdateDoLR && ir->nstcalclr > 1)
1114 /* Correct the virial for multiple time stepping */
1115 m_sub(shake_vir, fr->vir_twin_constr, shake_vir);
1120 /* Need to unshift here if a do_force has been
1121 called in the previous step */
1122 unshift_self(graph, state->box, state->x);
1124 /* if VV, compute the pressure and constraints */
1125 /* For VV2, we strictly only need this if using pressure
1126 * control, but we really would like to have accurate pressures
1128 * Think about ways around this in the future?
1129 * For now, keep this choice in comments.
1131 /*bPres = (ir->eI==eiVV || IR_NPT_TROTTER(ir)); */
1132 /*bTemp = ((ir->eI==eiVV &&(!bInitStep)) || (ir->eI==eiVVAK && IR_NPT_TROTTER(ir)));*/
1134 bTemp = ((ir->eI == eiVV && (!bInitStep)) || (ir->eI == eiVVAK));
1135 if (bCalcEner && ir->eI == eiVVAK)
1137 bSumEkinhOld = TRUE;
1139 /* for vv, the first half of the integration actually corresponds to the previous step.
1140 So we need information from the last step in the first half of the integration */
1141 if (bGStat || do_per_step(step-1, nstglobalcomm))
1143 wallcycle_stop(wcycle, ewcUPDATE);
1144 compute_globals(fplog, gstat, cr, ir, fr, ekind, state, state_global, mdatoms, nrnb, vcm,
1145 wcycle, enerd, force_vir, shake_vir, total_vir, pres, mu_tot,
1146 constr, NULL, FALSE, state->box,
1147 top_global, &bSumEkinhOld,
1150 | (bTemp ? CGLO_TEMPERATURE : 0)
1151 | (bPres ? CGLO_PRESSURE : 0)
1152 | (bPres ? CGLO_CONSTRAINT : 0)
1155 /* explanation of above:
1156 a) We compute Ekin at the full time step
1157 if 1) we are using the AveVel Ekin, and it's not the
1158 initial step, or 2) if we are using AveEkin, but need the full
1159 time step kinetic energy for the pressure (always true now, since we want accurate statistics).
1160 b) If we are using EkinAveEkin for the kinetic energy for the temperature control, we still feed in
1161 EkinAveVel because it's needed for the pressure */
1162 wallcycle_start(wcycle, ewcUPDATE);
1164 /* temperature scaling and pressure scaling to produce the extended variables at t+dt */
1169 m_add(force_vir, shake_vir, total_vir); /* we need the un-dispersion corrected total vir here */
1170 trotter_update(ir, step, ekind, enerd, state, total_vir, mdatoms, &MassQ, trotter_seq, ettTSEQ2);
1176 wallcycle_stop(wcycle, ewcUPDATE);
1177 /* We need the kinetic energy at minus the half step for determining
1178 * the full step kinetic energy and possibly for T-coupling.*/
1179 /* This may not be quite working correctly yet . . . . */
1180 compute_globals(fplog, gstat, cr, ir, fr, ekind, state, state_global, mdatoms, nrnb, vcm,
1181 wcycle, enerd, NULL, NULL, NULL, NULL, mu_tot,
1182 constr, NULL, FALSE, state->box,
1183 top_global, &bSumEkinhOld,
1184 CGLO_RERUNMD | CGLO_GSTAT | CGLO_TEMPERATURE);
1185 wallcycle_start(wcycle, ewcUPDATE);
1189 if (bTrotter && !bInitStep)
1191 copy_mat(shake_vir, state->svir_prev);
1192 copy_mat(force_vir, state->fvir_prev);
1193 if (IR_NVT_TROTTER(ir) && ir->eI == eiVV)
1195 /* update temperature and kinetic energy now that step is over - this is the v(t+dt) point */
1196 enerd->term[F_TEMP] = sum_ekin(&(ir->opts), ekind, NULL, (ir->eI == eiVV), FALSE);
1197 enerd->term[F_EKIN] = trace(ekind->ekin);
1200 /* if it's the initial step, we performed this first step just to get the constraint virial */
1201 if (ir->eI == eiVV && bInitStep)
1203 copy_rvecn(vbuf, state->v, 0, state->natoms);
1206 wallcycle_stop(wcycle, ewcUPDATE);
1209 /* compute the conserved quantity */
1212 saved_conserved_quantity = compute_conserved_from_auxiliary(ir, state, &MassQ);
1215 last_ekin = enerd->term[F_EKIN];
1217 if ((ir->eDispCorr != edispcEnerPres) && (ir->eDispCorr != edispcAllEnerPres))
1219 saved_conserved_quantity -= enerd->term[F_DISPCORR];
1221 /* sum up the foreign energy and dhdl terms for vv. currently done every step so that dhdl is correct in the .edr */
1222 if (ir->efep != efepNO && !bRerunMD)
1224 sum_dhdl(enerd, state->lambda, ir->fepvals);
1228 /* ######## END FIRST UPDATE STEP ############## */
1229 /* ######## If doing VV, we now have v(dt) ###### */
1232 /* perform extended ensemble sampling in lambda - we don't
1233 actually move to the new state before outputting
1234 statistics, but if performing simulated tempering, we
1235 do update the velocities and the tau_t. */
1237 lamnew = ExpandedEnsembleDynamics(fplog, ir, enerd, state, &MassQ, state->fep_state, &state->dfhist, step, state->v, mdatoms);
1238 /* history is maintained in state->dfhist, but state_global is what is sent to trajectory and log output */
1239 copy_df_history(&state_global->dfhist, &state->dfhist);
1242 /* Now we have the energies and forces corresponding to the
1243 * coordinates at time t. We must output all of this before
1246 do_md_trajectory_writing(fplog, cr, nfile, fnm, step, step_rel, t,
1247 ir, state, state_global, top_global, fr,
1248 outf, mdebin, ekind, f, f_global,
1250 bCPT, bRerunMD, bLastStep, (Flags & MD_CONFOUT),
1252 /* Check if IMD step and do IMD communication, if bIMD is TRUE. */
1253 bIMDstep = do_IMD(ir->bIMD, step, cr, bNS, state->box, state->x, ir, t, wcycle);
1255 /* kludge -- virial is lost with restart for NPT control. Must restart */
1256 if (bStartingFromCpt && bVV)
1258 copy_mat(state->svir_prev, shake_vir);
1259 copy_mat(state->fvir_prev, force_vir);
1262 elapsed_time = walltime_accounting_get_current_elapsed_time(walltime_accounting);
1264 /* Check whether everything is still allright */
1265 if (((int)gmx_get_stop_condition() > handled_stop_condition)
1266 #ifdef GMX_THREAD_MPI
1271 /* this is just make gs.sig compatible with the hack
1272 of sending signals around by MPI_Reduce with together with
1274 if (gmx_get_stop_condition() == gmx_stop_cond_next_ns)
1276 gs.sig[eglsSTOPCOND] = 1;
1278 if (gmx_get_stop_condition() == gmx_stop_cond_next)
1280 gs.sig[eglsSTOPCOND] = -1;
1282 /* < 0 means stop at next step, > 0 means stop at next NS step */
1286 "\n\nReceived the %s signal, stopping at the next %sstep\n\n",
1287 gmx_get_signal_name(),
1288 gs.sig[eglsSTOPCOND] == 1 ? "NS " : "");
1292 "\n\nReceived the %s signal, stopping at the next %sstep\n\n",
1293 gmx_get_signal_name(),
1294 gs.sig[eglsSTOPCOND] == 1 ? "NS " : "");
1296 handled_stop_condition = (int)gmx_get_stop_condition();
1298 else if (MASTER(cr) && (bNS || ir->nstlist <= 0) &&
1299 (max_hours > 0 && elapsed_time > max_hours*60.0*60.0*0.99) &&
1300 gs.sig[eglsSTOPCOND] == 0 && gs.set[eglsSTOPCOND] == 0)
1302 /* Signal to terminate the run */
1303 gs.sig[eglsSTOPCOND] = 1;
1306 fprintf(fplog, "\nStep %s: Run time exceeded %.3f hours, will terminate the run\n", gmx_step_str(step, sbuf), max_hours*0.99);
1308 fprintf(stderr, "\nStep %s: Run time exceeded %.3f hours, will terminate the run\n", gmx_step_str(step, sbuf), max_hours*0.99);
1311 if (bResetCountersHalfMaxH && MASTER(cr) &&
1312 elapsed_time > max_hours*60.0*60.0*0.495)
1314 gs.sig[eglsRESETCOUNTERS] = 1;
1317 /* In parallel we only have to check for checkpointing in steps
1318 * where we do global communication,
1319 * otherwise the other nodes don't know.
1321 if (MASTER(cr) && ((bGStat || !PAR(cr)) &&
1324 elapsed_time >= nchkpt*cpt_period*60.0)) &&
1325 gs.set[eglsCHKPT] == 0)
1327 gs.sig[eglsCHKPT] = 1;
1330 /* at the start of step, randomize or scale the velocities (trotter done elsewhere) */
1335 update_tcouple(step, ir, state, ekind, &MassQ, mdatoms);
1337 if (ETC_ANDERSEN(ir->etc)) /* keep this outside of update_tcouple because of the extra info required to pass */
1339 gmx_bool bIfRandomize;
1340 bIfRandomize = update_randomize_velocities(ir, step, cr, mdatoms, state, upd, constr);
1341 /* if we have constraints, we have to remove the kinetic energy parallel to the bonds */
1342 if (constr && bIfRandomize)
1344 update_constraints(fplog, step, NULL, ir, mdatoms,
1345 state, fr->bMolPBC, graph, f,
1346 &top->idef, tmp_vir,
1347 cr, nrnb, wcycle, upd, constr,
1352 /* ######### START SECOND UPDATE STEP ################# */
1353 /* Box is changed in update() when we do pressure coupling,
1354 * but we should still use the old box for energy corrections and when
1355 * writing it to the energy file, so it matches the trajectory files for
1356 * the same timestep above. Make a copy in a separate array.
1358 copy_mat(state->box, lastbox);
1362 if (!bRerunMD || rerun_fr.bV || bForceUpdate)
1364 wallcycle_start(wcycle, ewcUPDATE);
1365 /* UPDATE PRESSURE VARIABLES IN TROTTER FORMULATION WITH CONSTRAINTS */
1368 trotter_update(ir, step, ekind, enerd, state, total_vir, mdatoms, &MassQ, trotter_seq, ettTSEQ3);
1369 /* We can only do Berendsen coupling after we have summed
1370 * the kinetic energy or virial. Since the happens
1371 * in global_state after update, we should only do it at
1372 * step % nstlist = 1 with bGStatEveryStep=FALSE.
1377 update_tcouple(step, ir, state, ekind, &MassQ, mdatoms);
1378 update_pcouple(fplog, step, ir, state, pcoupl_mu, M, bInitStep);
1383 bUpdateDoLR = (fr->bTwinRange && do_per_step(step, ir->nstcalclr));
1385 /* velocity half-step update */
1386 update_coords(fplog, step, ir, mdatoms, state, fr->bMolPBC, f,
1387 bUpdateDoLR, fr->f_twin, bCalcVir ? &fr->vir_twin_constr : NULL, fcd,
1388 ekind, M, upd, FALSE, etrtVELOCITY2,
1389 cr, nrnb, constr, &top->idef);
1392 /* Above, initialize just copies ekinh into ekin,
1393 * it doesn't copy position (for VV),
1394 * and entire integrator for MD.
1397 if (ir->eI == eiVVAK)
1399 /* We probably only need md->homenr, not state->natoms */
1400 if (state->natoms > cbuf_nalloc)
1402 cbuf_nalloc = state->natoms;
1403 srenew(cbuf, cbuf_nalloc);
1405 copy_rvecn(state->x, cbuf, 0, state->natoms);
1407 bUpdateDoLR = (fr->bTwinRange && do_per_step(step, ir->nstcalclr));
1409 update_coords(fplog, step, ir, mdatoms, state, fr->bMolPBC, f,
1410 bUpdateDoLR, fr->f_twin, bCalcVir ? &fr->vir_twin_constr : NULL, fcd,
1411 ekind, M, upd, bInitStep, etrtPOSITION, cr, nrnb, constr, &top->idef);
1412 wallcycle_stop(wcycle, ewcUPDATE);
1414 update_constraints(fplog, step, &dvdl_constr, ir, mdatoms, state,
1415 fr->bMolPBC, graph, f,
1416 &top->idef, shake_vir,
1417 cr, nrnb, wcycle, upd, constr,
1420 if (bCalcVir && bUpdateDoLR && ir->nstcalclr > 1)
1422 /* Correct the virial for multiple time stepping */
1423 m_sub(shake_vir, fr->vir_twin_constr, shake_vir);
1426 if (ir->eI == eiVVAK)
1428 /* erase F_EKIN and F_TEMP here? */
1429 /* just compute the kinetic energy at the half step to perform a trotter step */
1430 compute_globals(fplog, gstat, cr, ir, fr, ekind, state, state_global, mdatoms, nrnb, vcm,
1431 wcycle, enerd, force_vir, shake_vir, total_vir, pres, mu_tot,
1432 constr, NULL, FALSE, lastbox,
1433 top_global, &bSumEkinhOld,
1434 cglo_flags | CGLO_TEMPERATURE
1436 wallcycle_start(wcycle, ewcUPDATE);
1437 trotter_update(ir, step, ekind, enerd, state, total_vir, mdatoms, &MassQ, trotter_seq, ettTSEQ4);
1438 /* now we know the scaling, we can compute the positions again again */
1439 copy_rvecn(cbuf, state->x, 0, state->natoms);
1441 bUpdateDoLR = (fr->bTwinRange && do_per_step(step, ir->nstcalclr));
1443 update_coords(fplog, step, ir, mdatoms, state, fr->bMolPBC, f,
1444 bUpdateDoLR, fr->f_twin, bCalcVir ? &fr->vir_twin_constr : NULL, fcd,
1445 ekind, M, upd, bInitStep, etrtPOSITION, cr, nrnb, constr, &top->idef);
1446 wallcycle_stop(wcycle, ewcUPDATE);
1448 /* do we need an extra constraint here? just need to copy out of state->v to upd->xp? */
1449 /* are the small terms in the shake_vir here due
1450 * to numerical errors, or are they important
1451 * physically? I'm thinking they are just errors, but not completely sure.
1452 * For now, will call without actually constraining, constr=NULL*/
1453 update_constraints(fplog, step, NULL, ir, mdatoms,
1454 state, fr->bMolPBC, graph, f,
1455 &top->idef, tmp_vir,
1456 cr, nrnb, wcycle, upd, NULL,
1461 /* this factor or 2 correction is necessary
1462 because half of the constraint force is removed
1463 in the vv step, so we have to double it. See
1464 the Redmine issue #1255. It is not yet clear
1465 if the factor of 2 is exact, or just a very
1466 good approximation, and this will be
1467 investigated. The next step is to see if this
1468 can be done adding a dhdl contribution from the
1469 rattle step, but this is somewhat more
1470 complicated with the current code. Will be
1471 investigated, hopefully for 4.6.3. However,
1472 this current solution is much better than
1473 having it completely wrong.
1475 enerd->term[F_DVDL_CONSTR] += 2*dvdl_constr;
1479 enerd->term[F_DVDL_CONSTR] += dvdl_constr;
1484 /* Need to unshift here */
1485 unshift_self(graph, state->box, state->x);
1490 wallcycle_start(wcycle, ewcVSITECONSTR);
1493 shift_self(graph, state->box, state->x);
1495 construct_vsites(vsite, state->x, ir->delta_t, state->v,
1496 top->idef.iparams, top->idef.il,
1497 fr->ePBC, fr->bMolPBC, cr, state->box);
1501 unshift_self(graph, state->box, state->x);
1503 wallcycle_stop(wcycle, ewcVSITECONSTR);
1506 /* ############## IF NOT VV, Calculate globals HERE ############ */
1507 /* With Leap-Frog we can skip compute_globals at
1508 * non-communication steps, but we need to calculate
1509 * the kinetic energy one step before communication.
1511 if (bGStat || (!EI_VV(ir->eI) && do_per_step(step+1, nstglobalcomm)))
1513 compute_globals(fplog, gstat, cr, ir, fr, ekind, state, state_global, mdatoms, nrnb, vcm,
1514 wcycle, enerd, force_vir, shake_vir, total_vir, pres, mu_tot,
1516 (step_rel % gs.nstms == 0) &&
1517 (multisim_nsteps < 0 || (step_rel < multisim_nsteps)),
1519 top_global, &bSumEkinhOld,
1521 | (!EI_VV(ir->eI) || bRerunMD ? CGLO_ENERGY : 0)
1522 | (!EI_VV(ir->eI) && bStopCM ? CGLO_STOPCM : 0)
1523 | (!EI_VV(ir->eI) ? CGLO_TEMPERATURE : 0)
1524 | (!EI_VV(ir->eI) || bRerunMD ? CGLO_PRESSURE : 0)
1529 /* ############# END CALC EKIN AND PRESSURE ################# */
1531 /* Note: this is OK, but there are some numerical precision issues with using the convergence of
1532 the virial that should probably be addressed eventually. state->veta has better properies,
1533 but what we actually need entering the new cycle is the new shake_vir value. Ideally, we could
1534 generate the new shake_vir, but test the veta value for convergence. This will take some thought. */
1536 if (ir->efep != efepNO && (!bVV || bRerunMD))
1538 /* Sum up the foreign energy and dhdl terms for md and sd.
1539 Currently done every step so that dhdl is correct in the .edr */
1540 sum_dhdl(enerd, state->lambda, ir->fepvals);
1542 update_box(fplog, step, ir, mdatoms, state, f,
1543 pcoupl_mu, nrnb, upd);
1545 /* ################# END UPDATE STEP 2 ################# */
1546 /* #### We now have r(t+dt) and v(t+dt/2) ############# */
1548 /* The coordinates (x) were unshifted in update */
1551 /* We will not sum ekinh_old,
1552 * so signal that we still have to do it.
1554 bSumEkinhOld = TRUE;
1557 /* ######### BEGIN PREPARING EDR OUTPUT ########### */
1559 /* use the directly determined last velocity, not actually the averaged half steps */
1560 if (bTrotter && ir->eI == eiVV)
1562 enerd->term[F_EKIN] = last_ekin;
1564 enerd->term[F_ETOT] = enerd->term[F_EPOT] + enerd->term[F_EKIN];
1568 enerd->term[F_ECONSERVED] = enerd->term[F_ETOT] + saved_conserved_quantity;
1572 enerd->term[F_ECONSERVED] = enerd->term[F_ETOT] + compute_conserved_from_auxiliary(ir, state, &MassQ);
1574 /* ######### END PREPARING EDR OUTPUT ########### */
1579 gmx_bool do_dr, do_or;
1581 if (fplog && do_log && bDoExpanded)
1583 /* only needed if doing expanded ensemble */
1584 PrintFreeEnergyInfoToFile(fplog, ir->fepvals, ir->expandedvals, ir->bSimTemp ? ir->simtempvals : NULL,
1585 &state_global->dfhist, state->fep_state, ir->nstlog, step);
1587 if (!(bStartingFromCpt && (EI_VV(ir->eI))))
1591 upd_mdebin(mdebin, bDoDHDL, TRUE,
1592 t, mdatoms->tmass, enerd, state,
1593 ir->fepvals, ir->expandedvals, lastbox,
1594 shake_vir, force_vir, total_vir, pres,
1595 ekind, mu_tot, constr);
1599 upd_mdebin_step(mdebin);
1602 do_dr = do_per_step(step, ir->nstdisreout);
1603 do_or = do_per_step(step, ir->nstorireout);
1605 print_ebin(mdoutf_get_fp_ene(outf), do_ene, do_dr, do_or, do_log ? fplog : NULL,
1607 eprNORMAL, bCompact, mdebin, fcd, groups, &(ir->opts));
1611 pull_print_output(ir->pull_work, step, t);
1614 if (do_per_step(step, ir->nstlog))
1616 if (fflush(fplog) != 0)
1618 gmx_fatal(FARGS, "Cannot flush logfile - maybe you are out of disk space?");
1624 /* Have to do this part _after_ outputting the logfile and the edr file */
1625 /* Gets written into the state at the beginning of next loop*/
1626 state->fep_state = lamnew;
1628 /* Print the remaining wall clock time for the run */
1629 if (MULTIMASTER(cr) &&
1630 (do_verbose || gmx_got_usr_signal()) &&
1635 fprintf(stderr, "\n");
1637 print_time(stderr, walltime_accounting, step, ir, cr);
1640 /* Ion/water position swapping.
1641 * Not done in last step since trajectory writing happens before this call
1642 * in the MD loop and exchanges would be lost anyway. */
1643 bNeedRepartition = FALSE;
1644 if ((ir->eSwapCoords != eswapNO) && (step > 0) && !bLastStep &&
1645 do_per_step(step, ir->swap->nstswap))
1647 bNeedRepartition = do_swapcoords(cr, step, t, ir, wcycle,
1648 bRerunMD ? rerun_fr.x : state->x,
1649 bRerunMD ? rerun_fr.box : state->box,
1650 top_global, MASTER(cr) && bVerbose, bRerunMD);
1652 if (bNeedRepartition && DOMAINDECOMP(cr))
1654 dd_collect_state(cr->dd, state, state_global);
1658 /* Replica exchange */
1662 bExchanged = replica_exchange(fplog, cr, repl_ex,
1663 state_global, enerd,
1667 if ( (bExchanged || bNeedRepartition) && DOMAINDECOMP(cr) )
1669 dd_partition_system(fplog, step, cr, TRUE, 1,
1670 state_global, top_global, ir,
1671 state, &f, mdatoms, top, fr,
1672 vsite, shellfc, constr,
1673 nrnb, wcycle, FALSE);
1678 bStartingFromCpt = FALSE;
1680 /* ####### SET VARIABLES FOR NEXT ITERATION IF THEY STILL NEED IT ###### */
1681 /* With all integrators, except VV, we need to retain the pressure
1682 * at the current step for coupling at the next step.
1684 if ((state->flags & (1<<estPRES_PREV)) &&
1686 (ir->nstpcouple > 0 && step % ir->nstpcouple == 0)))
1688 /* Store the pressure in t_state for pressure coupling
1689 * at the next MD step.
1691 copy_mat(pres, state->pres_prev);
1694 /* ####### END SET VARIABLES FOR NEXT ITERATION ###### */
1696 if ( (membed != NULL) && (!bLastStep) )
1698 rescale_membed(step_rel, membed, state_global->x);
1705 /* read next frame from input trajectory */
1706 bNotLastFrame = read_next_frame(oenv, status, &rerun_fr);
1711 rerun_parallel_comm(cr, &rerun_fr, &bNotLastFrame);
1715 cycles = wallcycle_stop(wcycle, ewcSTEP);
1716 if (DOMAINDECOMP(cr) && wcycle)
1718 dd_cycles_add(cr->dd, cycles, ddCyclStep);
1721 if (!bRerunMD || !rerun_fr.bStep)
1723 /* increase the MD step number */
1728 if (step_rel == wcycle_get_reset_counters(wcycle) ||
1729 gs.set[eglsRESETCOUNTERS] != 0)
1731 /* Reset all the counters related to performance over the run */
1732 reset_all_counters(fplog, cr, step, &step_rel, ir, wcycle, nrnb, walltime_accounting,
1733 use_GPU(fr->nbv) ? fr->nbv : NULL);
1734 wcycle_set_reset_counters(wcycle, -1);
1735 if (!(cr->duty & DUTY_PME))
1737 /* Tell our PME node to reset its counters */
1738 gmx_pme_send_resetcounters(cr, step);
1740 /* Correct max_hours for the elapsed time */
1741 max_hours -= elapsed_time/(60.0*60.0);
1742 bResetCountersHalfMaxH = FALSE;
1743 gs.set[eglsRESETCOUNTERS] = 0;
1746 /* If bIMD is TRUE, the master updates the IMD energy record and sends positions to VMD client */
1747 IMD_prep_energies_send_positions(ir->bIMD && MASTER(cr), bIMDstep, ir->imd, enerd, step, bCalcEner, wcycle);
1750 /* End of main MD loop */
1753 /* Closing TNG files can include compressing data. Therefore it is good to do that
1754 * before stopping the time measurements. */
1755 mdoutf_tng_close(outf);
1757 /* Stop measuring walltime */
1758 walltime_accounting_end(walltime_accounting);
1760 if (bRerunMD && MASTER(cr))
1765 if (!(cr->duty & DUTY_PME))
1767 /* Tell the PME only node to finish */
1768 gmx_pme_send_finish(cr);
1773 if (ir->nstcalcenergy > 0 && !bRerunMD)
1775 print_ebin(mdoutf_get_fp_ene(outf), FALSE, FALSE, FALSE, fplog, step, t,
1776 eprAVER, FALSE, mdebin, fcd, groups, &(ir->opts));
1785 pme_loadbal_done(pme_loadbal, cr, fplog, use_GPU(fr->nbv));
1788 if (shellfc && fplog)
1790 fprintf(fplog, "Fraction of iterations that converged: %.2f %%\n",
1791 (nconverged*100.0)/step_rel);
1792 fprintf(fplog, "Average number of force evaluations per MD step: %.2f\n\n",
1796 if (repl_ex_nst > 0 && MASTER(cr))
1798 print_replica_exchange_statistics(fplog, repl_ex);
1801 /* IMD cleanup, if bIMD is TRUE. */
1802 IMD_finalize(ir->bIMD, ir->imd);
1804 walltime_accounting_set_nsteps_done(walltime_accounting, step_rel);