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
11 * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
12 * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
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17 * modify it under the terms of the GNU General Public License
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34 * Gallium Rubidium Oxygen Manganese Argon Carbon Silicon
42 #include <sys/syscall.h>
57 #include "pull_rotation.h"
71 #include "checkpoint.h"
72 #include "mtop_util.h"
73 #include "sighandler.h"
76 #include "pull_rotation.h"
92 #include "md_openmm.h"
101 gmx_integrator_t *func;
104 /* The array should match the eI array in include/types/enums.h */
105 #ifdef GMX_OPENMM /* FIXME do_md_openmm needs fixing */
106 const gmx_intp_t integrator[eiNR] = { {do_md_openmm}, {do_md_openmm}, {do_md_openmm}, {do_md_openmm}, {do_md_openmm}, {do_md_openmm}, {do_md_openmm}, {do_md_openmm}, {do_md_openmm}, {do_md_openmm}, {do_md_openmm},{do_md_openmm}};
108 const gmx_intp_t integrator[eiNR] = { {do_md}, {do_steep}, {do_cg}, {do_md}, {do_md}, {do_nm}, {do_lbfgs}, {do_tpi}, {do_tpi}, {do_md}, {do_md},{do_md}};
111 gmx_large_int_t deform_init_init_step_tpx;
112 matrix deform_init_box_tpx;
113 #ifdef GMX_THREAD_MPI
114 tMPI_Thread_mutex_t deform_init_box_mutex=TMPI_THREAD_MUTEX_INITIALIZER;
118 #ifdef GMX_THREAD_MPI
119 struct mdrunner_arglist
133 const char *dddlb_opt;
146 const char *deviceOptions;
148 int ret; /* return value */
152 /* The function used for spawning threads. Extracts the mdrunner()
153 arguments from its one argument and calls mdrunner(), after making
155 static void mdrunner_start_fn(void *arg)
157 struct mdrunner_arglist *mda=(struct mdrunner_arglist*)arg;
158 struct mdrunner_arglist mc=*mda; /* copy the arg list to make sure
159 that it's thread-local. This doesn't
160 copy pointed-to items, of course,
161 but those are all const. */
162 t_commrec *cr; /* we need a local version of this */
166 fnm = dup_tfn(mc.nfile, mc.fnm);
168 cr = init_par_threads(mc.cr);
175 mda->ret=mdrunner(cr->nnodes, fplog, cr, mc.nfile, fnm, mc.oenv,
176 mc.bVerbose, mc.bCompact, mc.nstglobalcomm,
177 mc.ddxyz, mc.dd_node_order, mc.rdd,
178 mc.rconstr, mc.dddlb_opt, mc.dlb_scale,
179 mc.ddcsx, mc.ddcsy, mc.ddcsz, mc.nstepout, mc.resetstep,
180 mc.nmultisim, mc.repl_ex_nst, mc.repl_ex_seed, mc.pforce,
181 mc.cpt_period, mc.max_hours, mc.deviceOptions, mc.Flags);
184 /* called by mdrunner() to start a specific number of threads (including
185 the main thread) for thread-parallel runs. This in turn calls mdrunner()
187 All options besides nthreads are the same as for mdrunner(). */
188 static t_commrec *mdrunner_start_threads(int nthreads,
189 FILE *fplog,t_commrec *cr,int nfile,
190 const t_filenm fnm[], const output_env_t oenv, gmx_bool bVerbose,
191 gmx_bool bCompact, int nstglobalcomm,
192 ivec ddxyz,int dd_node_order,real rdd,real rconstr,
193 const char *dddlb_opt,real dlb_scale,
194 const char *ddcsx,const char *ddcsy,const char *ddcsz,
195 int nstepout,int resetstep,int nmultisim,int repl_ex_nst,
196 int repl_ex_seed, real pforce,real cpt_period, real max_hours,
197 const char *deviceOptions, unsigned long Flags)
200 struct mdrunner_arglist *mda;
201 t_commrec *crn; /* the new commrec */
204 /* first check whether we even need to start tMPI */
208 /* a few small, one-time, almost unavoidable memory leaks: */
210 fnmn=dup_tfn(nfile, fnm);
212 /* fill the data structure to pass as void pointer to thread start fn */
218 mda->bVerbose=bVerbose;
219 mda->bCompact=bCompact;
220 mda->nstglobalcomm=nstglobalcomm;
221 mda->ddxyz[XX]=ddxyz[XX];
222 mda->ddxyz[YY]=ddxyz[YY];
223 mda->ddxyz[ZZ]=ddxyz[ZZ];
224 mda->dd_node_order=dd_node_order;
226 mda->rconstr=rconstr;
227 mda->dddlb_opt=dddlb_opt;
228 mda->dlb_scale=dlb_scale;
232 mda->nstepout=nstepout;
233 mda->resetstep=resetstep;
234 mda->nmultisim=nmultisim;
235 mda->repl_ex_nst=repl_ex_nst;
236 mda->repl_ex_seed=repl_ex_seed;
238 mda->cpt_period=cpt_period;
239 mda->max_hours=max_hours;
240 mda->deviceOptions=deviceOptions;
243 fprintf(stderr, "Starting %d threads\n",nthreads);
245 /* now spawn new threads that start mdrunner_start_fn(), while
246 the main thread returns */
247 ret=tMPI_Init_fn(TRUE, nthreads, mdrunner_start_fn, (void*)(mda) );
248 if (ret!=TMPI_SUCCESS)
251 /* make a new comm_rec to reflect the new situation */
252 crn=init_par_threads(cr);
257 /* Get the number of threads to use for thread-MPI based on how many
258 * were requested, which algorithms we're using,
259 * and how many particles there are.
261 static int get_nthreads_mpi(int nthreads_requested, t_inputrec *inputrec,
264 int nthreads,nthreads_new;
265 int min_atoms_per_thread;
268 nthreads = nthreads_requested;
270 /* determine # of hardware threads. */
271 if (nthreads_requested < 1)
273 if ((env = getenv("GMX_MAX_THREADS")) != NULL)
276 sscanf(env,"%d",&nthreads);
279 gmx_fatal(FARGS,"GMX_MAX_THREADS (%d) should be larger than 0",
285 nthreads = tMPI_Thread_get_hw_number();
289 if (inputrec->eI == eiNM || EI_TPI(inputrec->eI))
291 /* Steps are divided over the nodes iso splitting the atoms */
292 min_atoms_per_thread = 0;
296 min_atoms_per_thread = MIN_ATOMS_PER_THREAD;
299 /* Check if an algorithm does not support parallel simulation. */
301 ( inputrec->eI == eiLBFGS ||
302 inputrec->coulombtype == eelEWALD ) )
304 fprintf(stderr,"\nThe integration or electrostatics algorithm doesn't support parallel runs. Not starting any threads.\n");
307 else if (nthreads_requested < 1 &&
308 mtop->natoms/nthreads < min_atoms_per_thread)
310 /* the thread number was chosen automatically, but there are too many
311 threads (too few atoms per thread) */
312 nthreads_new = max(1,mtop->natoms/min_atoms_per_thread);
314 if (nthreads_new > 8 || (nthreads == 8 && nthreads_new > 4))
316 /* Use only multiples of 4 above 8 threads
317 * or with an 8-core processor
318 * (to avoid 6 threads on 8 core processors with 4 real cores).
320 nthreads_new = (nthreads_new/4)*4;
322 else if (nthreads_new > 4)
324 /* Avoid 5 or 7 threads */
325 nthreads_new = (nthreads_new/2)*2;
328 nthreads = nthreads_new;
330 fprintf(stderr,"\n");
331 fprintf(stderr,"NOTE: Parallelization is limited by the small number of atoms,\n");
332 fprintf(stderr," only starting %d threads.\n",nthreads);
333 fprintf(stderr," You can use the -nt option to optimize the number of threads.\n\n");
340 int mdrunner(int nthreads_requested, FILE *fplog,t_commrec *cr,int nfile,
341 const t_filenm fnm[], const output_env_t oenv, gmx_bool bVerbose,
342 gmx_bool bCompact, int nstglobalcomm,
343 ivec ddxyz,int dd_node_order,real rdd,real rconstr,
344 const char *dddlb_opt,real dlb_scale,
345 const char *ddcsx,const char *ddcsy,const char *ddcsz,
346 int nstepout,int resetstep,int nmultisim,int repl_ex_nst,
347 int repl_ex_seed, real pforce,real cpt_period,real max_hours,
348 const char *deviceOptions, unsigned long Flags)
350 double nodetime=0,realtime;
351 t_inputrec *inputrec;
354 gmx_ddbox_t ddbox={0};
355 int npme_major,npme_minor;
358 gmx_mtop_t *mtop=NULL;
359 t_mdatoms *mdatoms=NULL;
363 gmx_pme_t *pmedata=NULL;
364 gmx_vsite_t *vsite=NULL;
366 int i,m,nChargePerturbed=-1,status,nalloc;
368 gmx_wallcycle_t wcycle;
369 gmx_bool bReadRNG,bReadEkin;
371 gmx_runtime_t runtime;
373 gmx_large_int_t reset_counters;
375 t_commrec *cr_old=cr;
378 gmx_membed_t membed=NULL;
380 /* CAUTION: threads may be started later on in this function, so
381 cr doesn't reflect the final parallel state right now */
385 if (bVerbose && SIMMASTER(cr))
387 fprintf(stderr,"Getting Loaded...\n");
390 if (Flags & MD_APPENDFILES)
398 /* Read (nearly) all data required for the simulation */
399 read_tpx_state(ftp2fn(efTPX,nfile,fnm),inputrec,state,NULL,mtop);
401 /* NOW the threads will be started: */
402 #ifdef GMX_THREAD_MPI
403 nthreads_mpi = get_nthreads_mpi(nthreads_requested, inputrec, mtop);
405 if (nthreads_mpi > 1)
407 /* now start the threads. */
408 cr=mdrunner_start_threads(nthreads_mpi, fplog, cr_old, nfile, fnm,
409 oenv, bVerbose, bCompact, nstglobalcomm,
410 ddxyz, dd_node_order, rdd, rconstr,
411 dddlb_opt, dlb_scale, ddcsx, ddcsy, ddcsz,
412 nstepout, resetstep, nmultisim,
413 repl_ex_nst, repl_ex_seed, pforce,
414 cpt_period, max_hours, deviceOptions,
416 /* the main thread continues here with a new cr. We don't deallocate
417 the old cr because other threads may still be reading it. */
420 gmx_comm("Failed to spawn threads");
425 /* END OF CAUTION: cr is now reliable */
427 /* g_membed initialisation *
428 * Because we change the mtop, init_membed is called before the init_parallel *
429 * (in case we ever want to make it run in parallel) */
430 if (opt2bSet("-membed",nfile,fnm))
434 fprintf(stderr,"Initializing membed");
436 membed = init_membed(fplog,nfile,fnm,mtop,inputrec,state,cr,&cpt_period);
441 /* now broadcast everything to the non-master nodes/threads: */
442 init_parallel(fplog, cr, inputrec, mtop);
446 pr_inputrec(fplog,0,"Input Parameters",inputrec,FALSE);
449 /* now make sure the state is initialized and propagated */
450 set_state_entries(state,inputrec,cr->nnodes);
452 /* A parallel command line option consistency check that we can
453 only do after any threads have started. */
455 (ddxyz[XX] > 1 || ddxyz[YY] > 1 || ddxyz[ZZ] > 1 || cr->npmenodes > 0))
458 "The -dd or -npme option request a parallel simulation, "
460 "but mdrun was compiled without threads or MPI enabled"
462 #ifdef GMX_THREAD_MPI
463 "but the number of threads (option -nt) is 1"
465 "but mdrun was not started through mpirun/mpiexec or only one process was requested through mpirun/mpiexec"
471 if ((Flags & MD_RERUN) &&
472 (EI_ENERGY_MINIMIZATION(inputrec->eI) || eiNM == inputrec->eI))
474 gmx_fatal(FARGS, "The .mdp file specified an energy mininization or normal mode algorithm, and these are not compatible with mdrun -rerun");
477 if (can_use_allvsall(inputrec,mtop,TRUE,cr,fplog))
479 /* All-vs-all loops do not work with domain decomposition */
483 if (!EEL_PME(inputrec->coulombtype) || (Flags & MD_PARTDEC))
485 if (cr->npmenodes > 0)
487 if (!EEL_PME(inputrec->coulombtype))
489 gmx_fatal_collective(FARGS,cr,NULL,
490 "PME nodes are requested, but the system does not use PME electrostatics");
492 if (Flags & MD_PARTDEC)
494 gmx_fatal_collective(FARGS,cr,NULL,
495 "PME nodes are requested, but particle decomposition does not support separate PME nodes");
503 fcRegisterSteps(inputrec->nsteps,inputrec->init_step);
506 /* NMR restraints must be initialized before load_checkpoint,
507 * since with time averaging the history is added to t_state.
508 * For proper consistency check we therefore need to extend
510 * So the PME-only nodes (if present) will also initialize
511 * the distance restraints.
515 /* This needs to be called before read_checkpoint to extend the state */
516 init_disres(fplog,mtop,inputrec,cr,Flags & MD_PARTDEC,fcd,state);
518 if (gmx_mtop_ftype_count(mtop,F_ORIRES) > 0)
520 if (PAR(cr) && !(Flags & MD_PARTDEC))
522 gmx_fatal(FARGS,"Orientation restraints do not work (yet) with domain decomposition, use particle decomposition (mdrun option -pd)");
524 /* Orientation restraints */
527 init_orires(fplog,mtop,state->x,inputrec,cr->ms,&(fcd->orires),
532 if (DEFORM(*inputrec))
534 /* Store the deform reference box before reading the checkpoint */
537 copy_mat(state->box,box);
541 gmx_bcast(sizeof(box),box,cr);
543 /* Because we do not have the update struct available yet
544 * in which the reference values should be stored,
545 * we store them temporarily in static variables.
546 * This should be thread safe, since they are only written once
547 * and with identical values.
549 #ifdef GMX_THREAD_MPI
550 tMPI_Thread_mutex_lock(&deform_init_box_mutex);
552 deform_init_init_step_tpx = inputrec->init_step;
553 copy_mat(box,deform_init_box_tpx);
554 #ifdef GMX_THREAD_MPI
555 tMPI_Thread_mutex_unlock(&deform_init_box_mutex);
559 if (opt2bSet("-cpi",nfile,fnm))
561 /* Check if checkpoint file exists before doing continuation.
562 * This way we can use identical input options for the first and subsequent runs...
564 if( gmx_fexist_master(opt2fn_master("-cpi",nfile,fnm,cr),cr) )
566 load_checkpoint(opt2fn_master("-cpi",nfile,fnm,cr),&fplog,
567 cr,Flags & MD_PARTDEC,ddxyz,
568 inputrec,state,&bReadRNG,&bReadEkin,
569 (Flags & MD_APPENDFILES),
570 (Flags & MD_APPENDFILESSET));
574 Flags |= MD_READ_RNG;
578 Flags |= MD_READ_EKIN;
583 if (((MASTER(cr) || (Flags & MD_SEPPOT)) && (Flags & MD_APPENDFILES))
584 #ifdef GMX_THREAD_MPI
585 /* With thread MPI only the master node/thread exists in mdrun.c,
586 * therefore non-master nodes need to open the "seppot" log file here.
588 || (!MASTER(cr) && (Flags & MD_SEPPOT))
592 gmx_log_open(ftp2fn(efLOG,nfile,fnm),cr,!(Flags & MD_SEPPOT),
598 copy_mat(state->box,box);
603 gmx_bcast(sizeof(box),box,cr);
606 /* Essential dynamics */
607 if (opt2bSet("-ei",nfile,fnm))
609 /* Open input and output files, allocate space for ED data structure */
610 ed = ed_open(nfile,fnm,Flags,cr);
613 if (bVerbose && SIMMASTER(cr))
615 fprintf(stderr,"Loaded with Money\n\n");
618 if (PAR(cr) && !((Flags & MD_PARTDEC) ||
619 EI_TPI(inputrec->eI) ||
620 inputrec->eI == eiNM))
622 cr->dd = init_domain_decomposition(fplog,cr,Flags,ddxyz,rdd,rconstr,
627 &ddbox,&npme_major,&npme_minor);
629 make_dd_communicators(fplog,cr,dd_node_order);
631 /* Set overallocation to avoid frequent reallocation of arrays */
632 set_over_alloc_dd(TRUE);
636 /* PME, if used, is done on all nodes with 1D decomposition */
638 cr->duty = (DUTY_PP | DUTY_PME);
641 if (!EI_TPI(inputrec->eI))
643 npme_major = cr->nnodes;
646 if (inputrec->ePBC == epbcSCREW)
649 "pbc=%s is only implemented with domain decomposition",
650 epbc_names[inputrec->ePBC]);
656 /* After possible communicator splitting in make_dd_communicators.
657 * we can set up the intra/inter node communication.
659 gmx_setup_nodecomm(fplog,cr);
662 /* get number of OpenMP/PME threads
663 * env variable should be read only on one node to make sure it is identical everywhere */
665 if (EEL_PME(inputrec->coulombtype))
670 if ((ptr=getenv("GMX_PME_NTHREADS")) != NULL)
672 sscanf(ptr,"%d",&nthreads_pme);
674 if (fplog != NULL && nthreads_pme > 1)
676 fprintf(fplog,"Using %d threads for PME\n",nthreads_pme);
681 gmx_bcast_sim(sizeof(nthreads_pme),&nthreads_pme,cr);
686 wcycle = wallcycle_init(fplog,resetstep,cr,nthreads_pme);
689 /* Master synchronizes its value of reset_counters with all nodes
690 * including PME only nodes */
691 reset_counters = wcycle_get_reset_counters(wcycle);
692 gmx_bcast_sim(sizeof(reset_counters),&reset_counters,cr);
693 wcycle_set_reset_counters(wcycle, reset_counters);
698 if (cr->duty & DUTY_PP)
700 /* For domain decomposition we allocate dynamically
701 * in dd_partition_system.
703 if (DOMAINDECOMP(cr))
705 bcast_state_setup(cr,state);
711 bcast_state(cr,state,TRUE);
715 /* Dihedral Restraints */
716 if (gmx_mtop_ftype_count(mtop,F_DIHRES) > 0)
718 init_dihres(fplog,mtop,inputrec,fcd);
721 /* Initiate forcerecord */
723 init_forcerec(fplog,oenv,fr,fcd,inputrec,mtop,cr,box,FALSE,
724 opt2fn("-table",nfile,fnm),
725 opt2fn("-tabletf",nfile,fnm),
726 opt2fn("-tablep",nfile,fnm),
727 opt2fn("-tableb",nfile,fnm),FALSE,pforce);
729 /* version for PCA_NOT_READ_NODE (see md.c) */
730 /*init_forcerec(fplog,fr,fcd,inputrec,mtop,cr,box,FALSE,
731 "nofile","nofile","nofile","nofile",FALSE,pforce);
733 fr->bSepDVDL = ((Flags & MD_SEPPOT) == MD_SEPPOT);
735 /* Initialize QM-MM */
738 init_QMMMrec(cr,box,mtop,inputrec,fr);
741 /* Initialize the mdatoms structure.
742 * mdatoms is not filled with atom data,
743 * as this can not be done now with domain decomposition.
745 mdatoms = init_mdatoms(fplog,mtop,inputrec->efep!=efepNO);
747 /* Initialize the virtual site communication */
748 vsite = init_vsite(mtop,cr);
750 calc_shifts(box,fr->shift_vec);
752 /* With periodic molecules the charge groups should be whole at start up
753 * and the virtual sites should not be far from their proper positions.
755 if (!inputrec->bContinuation && MASTER(cr) &&
756 !(inputrec->ePBC != epbcNONE && inputrec->bPeriodicMols))
758 /* Make molecules whole at start of run */
759 if (fr->ePBC != epbcNONE)
761 do_pbc_first_mtop(fplog,inputrec->ePBC,box,mtop,state->x);
765 /* Correct initial vsite positions are required
766 * for the initial distribution in the domain decomposition
767 * and for the initial shell prediction.
769 construct_vsites_mtop(fplog,vsite,mtop,state->x);
773 if (EEL_PME(fr->eeltype))
775 ewaldcoeff = fr->ewaldcoeff;
776 pmedata = &fr->pmedata;
785 /* This is a PME only node */
787 /* We don't need the state */
790 ewaldcoeff = calc_ewaldcoeff(inputrec->rcoulomb, inputrec->ewald_rtol);
794 /* Initiate PME if necessary,
795 * either on all nodes or on dedicated PME nodes only. */
796 if (EEL_PME(inputrec->coulombtype))
800 nChargePerturbed = mdatoms->nChargePerturbed;
802 if (cr->npmenodes > 0)
804 /* The PME only nodes need to know nChargePerturbed */
805 gmx_bcast_sim(sizeof(nChargePerturbed),&nChargePerturbed,cr);
809 /* Set CPU affinity. Can be important for performance.
810 On some systems (e.g. Cray) CPU Affinity is set by default.
811 But default assigning doesn't work (well) with only some ranks
812 having threads. This causes very low performance.
813 External tools have cumbersome syntax for setting affinity
814 in the case that only some ranks have threads.
815 Thus it is important that GROMACS sets the affinity internally at
816 if only PME is using threads.
824 MPI_Comm comm_intra; /* intra communicator (but different to nc.comm_intra includes PME nodes) */
825 MPI_Comm_split(MPI_COMM_WORLD,gmx_hostname_num(),gmx_node_rank(),&comm_intra);
826 int local_omp_nthreads = (cr->duty & DUTY_PME) ? nthreads_pme : 1; /* threads on this node */
827 MPI_Scan(&local_omp_nthreads,&core, 1, MPI_INT, MPI_SUM, comm_intra);
828 core-=local_omp_nthreads; /* make exclusive scan */
829 #pragma omp parallel firstprivate(core) num_threads(local_omp_nthreads)
833 core+=omp_get_thread_num();
835 sched_setaffinity((pid_t) syscall (SYS_gettid),sizeof(cpu_set_t),&mask);
840 #endif /*GMX_OPENMP*/
842 if (cr->duty & DUTY_PME)
844 status = gmx_pme_init(pmedata,cr,npme_major,npme_minor,inputrec,
845 mtop ? mtop->natoms : 0,nChargePerturbed,
846 (Flags & MD_REPRODUCIBLE),nthreads_pme);
849 gmx_fatal(FARGS,"Error %d initializing PME",status);
855 if (integrator[inputrec->eI].func == do_md
858 integrator[inputrec->eI].func == do_md_openmm
862 /* Turn on signal handling on all nodes */
864 * (A user signal from the PME nodes (if any)
865 * is communicated to the PP nodes.
867 signal_handler_install();
870 if (cr->duty & DUTY_PP)
872 if (inputrec->ePull != epullNO)
874 /* Initialize pull code */
875 init_pull(fplog,inputrec,nfile,fnm,mtop,cr,oenv,
876 EI_DYNAMICS(inputrec->eI) && MASTER(cr),Flags);
881 /* Initialize enforced rotation code */
882 init_rot(fplog,inputrec,nfile,fnm,cr,state->x,state->box,mtop,oenv,
886 constr = init_constraints(fplog,mtop,inputrec,ed,state,cr);
888 if (DOMAINDECOMP(cr))
890 dd_init_bondeds(fplog,cr->dd,mtop,vsite,constr,inputrec,
891 Flags & MD_DDBONDCHECK,fr->cginfo_mb);
893 set_dd_parameters(fplog,cr->dd,dlb_scale,inputrec,fr,&ddbox);
895 setup_dd_grid(fplog,cr->dd);
898 /* Now do whatever the user wants us to do (how flexible...) */
899 integrator[inputrec->eI].func(fplog,cr,nfile,fnm,
900 oenv,bVerbose,bCompact,
903 nstepout,inputrec,mtop,
905 mdatoms,nrnb,wcycle,ed,fr,
906 repl_ex_nst,repl_ex_seed,
908 cpt_period,max_hours,
913 if (inputrec->ePull != epullNO)
915 finish_pull(fplog,inputrec->pull);
920 finish_rot(fplog,inputrec->rot);
927 gmx_pmeonly(*pmedata,cr,nrnb,wcycle,ewaldcoeff,FALSE,inputrec);
930 if (EI_DYNAMICS(inputrec->eI) || EI_TPI(inputrec->eI))
932 /* Some timing stats */
935 if (runtime.proc == 0)
937 runtime.proc = runtime.real;
946 wallcycle_stop(wcycle,ewcRUN);
948 /* Finish up, write some stuff
949 * if rerunMD, don't write last frame again
951 finish_run(fplog,cr,ftp2fn(efSTO,nfile,fnm),
952 inputrec,nrnb,wcycle,&runtime,
953 EI_DYNAMICS(inputrec->eI) && !MULTISIM(cr));
955 if (opt2bSet("-membed",nfile,fnm))
960 /* Does what it says */
961 print_date_and_time(fplog,cr->nodeid,"Finished mdrun",&runtime);
963 /* Close logfile already here if we were appending to it */
964 if (MASTER(cr) && (Flags & MD_APPENDFILES))
966 gmx_log_close(fplog);
969 rc=(int)gmx_get_stop_condition();
971 #ifdef GMX_THREAD_MPI
972 /* we need to join all threads. The sub-threads join when they
973 exit this function, but the master thread needs to be told to
975 if (PAR(cr) && MASTER(cr))