1 /* -*- mode: c; tab-width: 4; indent-tabs-mode: nil; c-basic-offset: 4; c-file-style: "stroustrup"; -*-
4 * This source code is part of
8 * GROningen MAchine for Chemical Simulations
10 * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
11 * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
12 * Copyright (c) 2001-2010, The GROMACS development team,
13 * check out http://www.gromacs.org for more information.
15 * This program is free software; you can redistribute it and/or
16 * modify it under the terms of the GNU General Public License
17 * as published by the Free Software Foundation; either version 2
18 * of the License, or (at your option) any later version.
20 * If you want to redistribute modifications, please consider that
21 * scientific software is very special. Version control is crucial -
22 * bugs must be traceable. We will be happy to consider code for
23 * inclusion in the official distribution, but derived work must not
24 * be called official GROMACS. Details are found in the README & COPYING
25 * files - if they are missing, get the official version at www.gromacs.org.
27 * To help us fund GROMACS development, we humbly ask that you cite
28 * the papers on the package - you can find them in the top README file.
30 * For more info, check our website at http://www.gromacs.org
33 * Gallium Rubidium Oxygen Manganese Argon Carbon Silicon
43 #if ((defined WIN32 || defined _WIN32 || defined WIN64 || defined _WIN64) && !defined __CYGWIN__ && !defined __CYGWIN32__)
79 #include "mpelogging.h"
85 #include "compute_io.h"
87 #include "checkpoint.h"
88 #include "mtop_util.h"
89 #include "sighandler.h"
98 /* include even when OpenMM not used to force compilation of do_md_openmm */
99 #include "openmm_wrapper.h"
101 /* simulation conditions to transmit */
102 enum { eglsNABNSB, eglsCHKPT, eglsSTOPCOND, eglsRESETCOUNTERS, eglsNR };
106 int nstms; /* The frequency for intersimulation communication */
107 int sig[eglsNR]; /* The signal set by one process in do_md */
108 int set[eglsNR]; /* The communicated signal, equal for all processes */
112 static int multisim_min(const gmx_multisim_t *ms,int nmin,int n)
115 gmx_bool bPos,bEqual;
120 gmx_sumi_sim(ms->nsim,buf,ms);
123 for (s=0; s<ms->nsim; s++)
125 bPos = bPos && (buf[s] > 0);
126 bEqual = bEqual && (buf[s] == buf[0]);
132 nmin = min(nmin,buf[0]);
136 /* Find the least common multiple */
137 for (d=2; d<nmin; d++)
140 while (s < ms->nsim && d % buf[s] == 0)
146 /* We found the LCM and it is less than nmin */
158 static int multisim_nstsimsync(const t_commrec *cr,
159 const t_inputrec *ir,int repl_ex_nst)
166 nmin = multisim_min(cr->ms,nmin,ir->nstlist);
167 nmin = multisim_min(cr->ms,nmin,ir->nstcalcenergy);
168 nmin = multisim_min(cr->ms,nmin,repl_ex_nst);
171 gmx_fatal(FARGS,"Can not find an appropriate interval for inter-simulation communication, since nstlist, nstcalcenergy and -replex are all <= 0");
173 /* Avoid inter-simulation communication at every (second) step */
180 gmx_bcast(sizeof(int),&nmin,cr);
185 static void init_global_signals(globsig_t *gs,const t_commrec *cr,
186 const t_inputrec *ir,int repl_ex_nst)
192 for (i=0; i<eglsNR; i++)
200 double do_md_openmm(FILE *fplog,t_commrec *cr,int nfile,const t_filenm fnm[],
201 const output_env_t oenv, gmx_bool bVerbose,gmx_bool bCompact,
203 gmx_vsite_t *vsite,gmx_constr_t constr,
204 int stepout,t_inputrec *ir,
205 gmx_mtop_t *top_global,
207 t_state *state_global,
209 t_nrnb *nrnb,gmx_wallcycle_t wcycle,
210 gmx_edsam_t ed,t_forcerec *fr,
211 int repl_ex_nst,int repl_ex_seed,
212 real cpt_period,real max_hours,
213 const char *deviceOptions,
215 gmx_runtime_t *runtime)
218 gmx_large_int_t step,step_rel;
222 bFirstStep,bStateFromTPX,bLastStep,bStartingFromCpt;
223 gmx_bool bInitStep=TRUE;
224 gmx_bool do_ene,do_log, do_verbose,
226 tensor force_vir,shake_vir,total_vir,pres;
233 t_mdebin *mdebin=NULL;
238 gmx_enerdata_t *enerd;
240 gmx_global_stat_t gstat;
241 gmx_update_t upd=NULL;
245 gmx_groups_t *groups;
246 gmx_ekindata_t *ekind, *ekind_save;
250 real reset_counters=0,reset_counters_now=0;
251 char sbuf[STEPSTRSIZE],sbuf2[STEPSTRSIZE];
252 int handled_stop_condition=gmx_stop_cond_none;
254 const char *ommOptions = NULL;
257 bAppend = (Flags & MD_APPENDFILES);
258 check_ir_old_tpx_versions(cr,fplog,ir,top_global);
260 groups = &top_global->groups;
263 init_md(fplog,cr,ir,oenv,&t,&t0,&state_global->lambda,&lam0,
264 nrnb,top_global,&upd,
265 nfile,fnm,&outf,&mdebin,
266 force_vir,shake_vir,mu_tot,&bSimAnn,&vcm,state_global,Flags);
268 clear_mat(total_vir);
270 /* Energy terms and groups */
272 init_enerdata(top_global->groups.grps[egcENER].nr,ir->n_flambda,enerd);
273 snew(f,top_global->natoms);
275 /* Kinetic energy data */
277 init_ekindata(fplog,top_global,&(ir->opts),ekind);
278 /* needed for iteration of constraints */
280 init_ekindata(fplog,top_global,&(ir->opts),ekind_save);
281 /* Copy the cos acceleration to the groups struct */
282 ekind->cosacc.cos_accel = ir->cos_accel;
284 gstat = global_stat_init(ir);
288 double io = compute_io(ir,top_global->natoms,groups,mdebin->ebin->nener,1);
289 if ((io > 2000) && MASTER(cr))
291 "\nWARNING: This run will generate roughly %.0f Mb of data\n\n",
295 top = gmx_mtop_generate_local_top(top_global,ir);
298 a1 = top_global->natoms;
300 state = partdec_init_local_state(cr,state_global);
303 atoms2md(top_global,ir,0,NULL,a0,a1-a0,mdatoms);
307 set_vsite_top(vsite,top,mdatoms,cr);
310 if (ir->ePBC != epbcNONE && !ir->bPeriodicMols)
312 graph = mk_graph(fplog,&(top->idef),0,top_global->natoms,FALSE,FALSE);
315 update_mdatoms(mdatoms,state->lambda);
317 if (deviceOptions[0]=='\0')
319 /* empty options, which should default to OpenMM in this build */
320 ommOptions=deviceOptions;
324 if (gmx_strncasecmp(deviceOptions,"OpenMM",6)!=0)
326 gmx_fatal(FARGS, "This Gromacs version currently only works with OpenMM. Use -device \"OpenMM:<options>\"");
330 ommOptions=strchr(deviceOptions,':');
331 if (NULL!=ommOptions)
333 /* Increase the pointer to skip the colon */
339 openmmData = openmm_init(fplog, ommOptions, ir, top_global, top, mdatoms, fr, state);
340 please_cite(fplog,"Friedrichs2009");
344 /* Update mdebin with energy history if appending to output files */
345 if ( Flags & MD_APPENDFILES )
347 restore_energyhistory_from_state(mdebin,&state_global->enerhist);
349 /* Set the initial energy history in state to zero by updating once */
350 update_energyhistory(&state_global->enerhist,mdebin);
355 set_constraints(constr,top,ir,mdatoms,cr);
358 if (!ir->bContinuation)
360 if (mdatoms->cFREEZE && (state->flags & (1<<estV)))
362 /* Set the velocities of frozen particles to zero */
363 for (i=mdatoms->start; i<mdatoms->start+mdatoms->homenr; i++)
365 for (m=0; m<DIM; m++)
367 if (ir->opts.nFreeze[mdatoms->cFREEZE[i]][m])
377 /* Constrain the initial coordinates and velocities */
378 do_constrain_first(fplog,constr,ir,mdatoms,state,f,
379 graph,cr,nrnb,fr,top,shake_vir);
383 /* Construct the virtual sites for the initial configuration */
384 construct_vsites(fplog,vsite,state->x,nrnb,ir->delta_t,NULL,
385 top->idef.iparams,top->idef.il,
386 fr->ePBC,fr->bMolPBC,graph,cr,state->box);
395 fprintf(fplog,"Initial temperature: %g K\n",enerd->term[F_TEMP]);
396 fprintf(stderr,"starting mdrun '%s'\n",
397 *(top_global->name));
400 sprintf(tbuf,"%8.1f",(ir->init_step+ir->nsteps)*ir->delta_t);
404 sprintf(tbuf,"%s","infinite");
406 if (ir->init_step > 0)
408 fprintf(stderr,"%s steps, %s ps (continuing from step %s, %8.1f ps).\n",
409 gmx_step_str(ir->init_step+ir->nsteps,sbuf),tbuf,
410 gmx_step_str(ir->init_step,sbuf2),
411 ir->init_step*ir->delta_t);
415 fprintf(stderr,"%s steps, %s ps.\n",
416 gmx_step_str(ir->nsteps,sbuf),tbuf);
422 /* Set and write start time */
423 runtime_start(runtime);
424 print_date_and_time(fplog,cr->nodeid,"Started mdrun",runtime);
425 wallcycle_start(wcycle,ewcRUN);
429 /* safest point to do file checkpointing is here. More general point would be immediately before integrator call */
432 /***********************************************************
436 ************************************************************/
438 /* loop over MD steps or if rerunMD to end of input trajectory */
440 /* Skip the first Nose-Hoover integration when we get the state from tpx */
441 bStateFromTPX = !opt2bSet("-cpi",nfile,fnm);
442 bInitStep = bFirstStep && bStateFromTPX;
443 bStartingFromCpt = (Flags & MD_STARTFROMCPT) && bInitStep;
446 init_global_signals(&gs,cr,ir,repl_ex_nst);
448 step = ir->init_step;
453 wallcycle_start(wcycle,ewcSTEP);
455 GMX_MPE_LOG(ev_timestep1);
457 bLastStep = (step_rel == ir->nsteps);
458 t = t0 + step*ir->delta_t;
460 if (gs.set[eglsSTOPCOND] != 0)
465 do_log = do_per_step(step,ir->nstlog) || bFirstStep || bLastStep;
466 do_verbose = bVerbose &&
467 (step % stepout == 0 || bFirstStep || bLastStep);
469 if (MASTER(cr) && do_log)
471 print_ebin_header(fplog,step,t,state->lambda);
474 clear_mat(force_vir);
475 GMX_MPE_LOG(ev_timestep2);
477 /* We write a checkpoint at this MD step when:
478 * either when we signalled through gs (in OpenMM NS works different),
479 * or at the last step (but not when we do not want confout),
480 * but never at the first step.
482 bCPT = ((gs.set[eglsCHKPT] ||
483 (bLastStep && (Flags & MD_CONFOUT))) &&
484 step > ir->init_step );
487 gs.set[eglsCHKPT] = 0;
490 /* Now we have the energies and forces corresponding to the
491 * coordinates at time t. We must output all of this before
493 * for RerunMD t is read from input trajectory
495 GMX_MPE_LOG(ev_output_start);
498 if (do_per_step(step,ir->nstxout))
500 mdof_flags |= MDOF_X;
502 if (do_per_step(step,ir->nstvout))
504 mdof_flags |= MDOF_V;
506 if (do_per_step(step,ir->nstfout))
508 mdof_flags |= MDOF_F;
510 if (do_per_step(step,ir->nstxtcout))
512 mdof_flags |= MDOF_XTC;
516 mdof_flags |= MDOF_CPT;
518 do_ene = (do_per_step(step,ir->nstenergy) || bLastStep);
520 if (mdof_flags != 0 || do_ene || do_log)
522 wallcycle_start(wcycle,ewcTRAJ);
523 bF = (mdof_flags & MDOF_F);
524 bX = (mdof_flags & (MDOF_X | MDOF_XTC | MDOF_CPT));
525 bV = (mdof_flags & (MDOF_V | MDOF_CPT));
527 openmm_copy_state(openmmData, state, &t, f, enerd, bX, bV, bF, do_ene);
529 upd_mdebin(mdebin, FALSE,TRUE,
530 t,mdatoms->tmass,enerd,state,lastbox,
531 shake_vir,force_vir,total_vir,pres,
532 ekind,mu_tot,constr);
533 print_ebin(outf->fp_ene,do_ene,FALSE,FALSE,do_log?fplog:NULL,
535 eprNORMAL,bCompact,mdebin,fcd,groups,&(ir->opts));
536 write_traj(fplog,cr,outf,mdof_flags,top_global,
537 step,t,state,state_global,f,f_global,&n_xtc,&x_xtc);
544 if (bLastStep && step_rel == ir->nsteps &&
545 (Flags & MD_CONFOUT) && MASTER(cr))
547 /* x and v have been collected in write_traj,
548 * because a checkpoint file will always be written
551 fprintf(stderr,"\nWriting final coordinates.\n");
552 if (ir->ePBC != epbcNONE && !ir->bPeriodicMols)
554 /* Make molecules whole only for confout writing */
555 do_pbc_mtop(fplog,ir->ePBC,state->box,top_global,state_global->x);
557 write_sto_conf_mtop(ftp2fn(efSTO,nfile,fnm),
558 *top_global->name,top_global,
559 state_global->x,state_global->v,
560 ir->ePBC,state->box);
563 wallcycle_stop(wcycle,ewcTRAJ);
565 GMX_MPE_LOG(ev_output_finish);
568 /* Determine the wallclock run time up till now */
569 run_time = gmx_gettime() - (double)runtime->real;
571 /* Check whether everything is still allright */
572 if (((int)gmx_get_stop_condition() > handled_stop_condition)
578 /* this is just make gs.sig compatible with the hack
579 of sending signals around by MPI_Reduce with together with
581 /* NOTE: this only works for serial code. For code that allows
582 MPI nodes to propagate their condition, see kernel/md.c*/
583 if ( gmx_get_stop_condition() == gmx_stop_cond_next_ns )
584 gs.set[eglsSTOPCOND]=1;
585 if ( gmx_get_stop_condition() == gmx_stop_cond_next )
586 gs.set[eglsSTOPCOND]=1;
587 /* < 0 means stop at next step, > 0 means stop at next NS step */
591 "\n\nReceived the %s signal, stopping at the next %sstep\n\n",
592 gmx_get_signal_name(),
593 gs.sig[eglsSTOPCOND]==1 ? "NS " : "");
597 "\n\nReceived the %s signal, stopping at the next %sstep\n\n",
598 gmx_get_signal_name(),
599 gs.sig[eglsSTOPCOND]==1 ? "NS " : "");
601 handled_stop_condition=(int)gmx_get_stop_condition();
603 else if (MASTER(cr) &&
604 (max_hours > 0 && run_time > max_hours*60.0*60.0*0.99) &&
605 gs.set[eglsSTOPCOND] == 0)
607 /* Signal to terminate the run */
608 gs.set[eglsSTOPCOND] = 1;
611 fprintf(fplog,"\nStep %s: Run time exceeded %.3f hours, will terminate the run\n",gmx_step_str(step,sbuf),max_hours*0.99);
613 fprintf(stderr, "\nStep %s: Run time exceeded %.3f hours, will terminate the run\n",gmx_step_str(step,sbuf),max_hours*0.99);
617 if (MASTER(cr) && (cpt_period >= 0 &&
619 run_time >= nchkpt*cpt_period*60.0)) &&
620 gs.set[eglsCHKPT] == 0)
622 gs.set[eglsCHKPT] = 1;
625 /* Time for performance */
626 if (((step % stepout) == 0) || bLastStep)
628 runtime_upd_proc(runtime);
631 if (do_per_step(step,ir->nstlog))
633 if (fflush(fplog) != 0)
635 gmx_fatal(FARGS,"Cannot flush logfile - maybe you are out of quota?");
639 /* Remaining runtime */
640 if (MULTIMASTER(cr) && (do_verbose || gmx_got_usr_signal() ))
642 print_time(stderr,runtime,step,ir,cr);
647 bStartingFromCpt = FALSE;
651 openmm_take_one_step(openmmData);
653 /* End of main MD loop */
657 runtime_end(runtime);
661 if (ir->nstcalcenergy > 0)
663 print_ebin(outf->fp_ene,FALSE,FALSE,FALSE,fplog,step,t,
664 eprAVER,FALSE,mdebin,fcd,groups,&(ir->opts));
668 openmm_cleanup(fplog, openmmData);
674 runtime->nsteps_done = step_rel;