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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 double do_md_openmm(FILE *fplog,t_commrec *cr,int nfile,const t_filenm fnm[],
102 const output_env_t oenv, gmx_bool bVerbose,gmx_bool bCompact,
104 gmx_vsite_t *vsite,gmx_constr_t constr,
105 int stepout,t_inputrec *ir,
106 gmx_mtop_t *top_global,
108 t_state *state_global,
110 t_nrnb *nrnb,gmx_wallcycle_t wcycle,
111 gmx_edsam_t ed,t_forcerec *fr,
112 int repl_ex_nst,int repl_ex_seed,
113 real cpt_period,real max_hours,
114 const char *deviceOptions,
116 gmx_runtime_t *runtime)
119 gmx_large_int_t step,step_rel;
123 bFirstStep,bStateFromTPX,bLastStep,bStartingFromCpt;
124 gmx_bool bInitStep=TRUE;
125 gmx_bool do_ene,do_log, do_verbose,
127 tensor force_vir,shake_vir,total_vir,pres;
139 gmx_enerdata_t *enerd;
141 gmx_global_stat_t gstat;
142 gmx_update_t upd=NULL;
146 gmx_groups_t *groups;
147 gmx_ekindata_t *ekind, *ekind_save;
151 real reset_counters=0,reset_counters_now=0;
152 char sbuf[STEPSTRSIZE],sbuf2[STEPSTRSIZE];
153 int handled_stop_condition=gmx_stop_cond_none;
155 const char *ommOptions = NULL;
159 /* Checks in cmake should prevent the compilation in double precision
160 * with OpenMM, but just to be sure we check here.
162 gmx_fatal(FARGS,"Compilation was performed in double precision, but OpenMM only supports single precision. If you want to use to OpenMM, compile in single precision.");
165 bAppend = (Flags & MD_APPENDFILES);
166 check_ir_old_tpx_versions(cr,fplog,ir,top_global);
168 groups = &top_global->groups;
171 init_md(fplog,cr,ir,oenv,&t,&t0,&state_global->lambda,&lam0,
172 nrnb,top_global,&upd,
173 nfile,fnm,&outf,&mdebin,
174 force_vir,shake_vir,mu_tot,&bSimAnn,&vcm,state_global,Flags);
176 clear_mat(total_vir);
178 /* Energy terms and groups */
180 init_enerdata(top_global->groups.grps[egcENER].nr,ir->n_flambda,enerd);
181 snew(f,top_global->natoms);
183 /* Kinetic energy data */
185 init_ekindata(fplog,top_global,&(ir->opts),ekind);
186 /* needed for iteration of constraints */
188 init_ekindata(fplog,top_global,&(ir->opts),ekind_save);
189 /* Copy the cos acceleration to the groups struct */
190 ekind->cosacc.cos_accel = ir->cos_accel;
192 gstat = global_stat_init(ir);
196 double io = compute_io(ir,top_global->natoms,groups,mdebin->ebin->nener,1);
197 if ((io > 2000) && MASTER(cr))
199 "\nWARNING: This run will generate roughly %.0f Mb of data\n\n",
203 top = gmx_mtop_generate_local_top(top_global,ir);
206 a1 = top_global->natoms;
208 state = partdec_init_local_state(cr,state_global);
211 atoms2md(top_global,ir,0,NULL,a0,a1-a0,mdatoms);
215 set_vsite_top(vsite,top,mdatoms,cr);
218 if (ir->ePBC != epbcNONE && !ir->bPeriodicMols)
220 graph = mk_graph(fplog,&(top->idef),0,top_global->natoms,FALSE,FALSE);
223 update_mdatoms(mdatoms,state->lambda);
225 if (deviceOptions[0]=='\0')
227 /* empty options, which should default to OpenMM in this build */
228 ommOptions=deviceOptions;
232 if (gmx_strncasecmp(deviceOptions,"OpenMM",6)!=0)
234 gmx_fatal(FARGS, "This Gromacs version currently only works with OpenMM. Use -device \"OpenMM:<options>\"");
238 ommOptions=strchr(deviceOptions,':');
239 if (NULL!=ommOptions)
241 /* Increase the pointer to skip the colon */
247 openmmData = openmm_init(fplog, ommOptions, ir, top_global, top, mdatoms, fr, state);
248 please_cite(fplog,"Friedrichs2009");
252 /* Update mdebin with energy history if appending to output files */
253 if ( Flags & MD_APPENDFILES )
255 restore_energyhistory_from_state(mdebin,&state_global->enerhist);
257 /* Set the initial energy history in state to zero by updating once */
258 update_energyhistory(&state_global->enerhist,mdebin);
263 set_constraints(constr,top,ir,mdatoms,cr);
266 if (!ir->bContinuation)
268 if (mdatoms->cFREEZE && (state->flags & (1<<estV)))
270 /* Set the velocities of frozen particles to zero */
271 for (i=mdatoms->start; i<mdatoms->start+mdatoms->homenr; i++)
273 for (m=0; m<DIM; m++)
275 if (ir->opts.nFreeze[mdatoms->cFREEZE[i]][m])
285 /* Constrain the initial coordinates and velocities */
286 do_constrain_first(fplog,constr,ir,mdatoms,state,f,
287 graph,cr,nrnb,fr,top,shake_vir);
291 /* Construct the virtual sites for the initial configuration */
292 construct_vsites(fplog,vsite,state->x,nrnb,ir->delta_t,NULL,
293 top->idef.iparams,top->idef.il,
294 fr->ePBC,fr->bMolPBC,graph,cr,state->box);
303 fprintf(stderr,"starting mdrun '%s'\n",
304 *(top_global->name));
307 sprintf(tbuf,"%8.1f",(ir->init_step+ir->nsteps)*ir->delta_t);
311 sprintf(tbuf,"%s","infinite");
313 if (ir->init_step > 0)
315 fprintf(stderr,"%s steps, %s ps (continuing from step %s, %8.1f ps).\n",
316 gmx_step_str(ir->init_step+ir->nsteps,sbuf),tbuf,
317 gmx_step_str(ir->init_step,sbuf2),
318 ir->init_step*ir->delta_t);
322 fprintf(stderr,"%s steps, %s ps.\n",
323 gmx_step_str(ir->nsteps,sbuf),tbuf);
329 /* Set and write start time */
330 runtime_start(runtime);
331 print_date_and_time(fplog,cr->nodeid,"Started mdrun",runtime);
332 wallcycle_start(wcycle,ewcRUN);
336 /* safest point to do file checkpointing is here. More general point would be immediately before integrator call */
339 /***********************************************************
343 ************************************************************/
345 /* loop over MD steps or if rerunMD to end of input trajectory */
347 /* Skip the first Nose-Hoover integration when we get the state from tpx */
348 bStateFromTPX = !opt2bSet("-cpi",nfile,fnm);
349 bInitStep = bFirstStep && bStateFromTPX;
350 bStartingFromCpt = (Flags & MD_STARTFROMCPT) && bInitStep;
353 init_global_signals(&gs,cr,ir,repl_ex_nst);
355 step = ir->init_step;
360 wallcycle_start(wcycle,ewcSTEP);
362 GMX_MPE_LOG(ev_timestep1);
364 bLastStep = (step_rel == ir->nsteps);
365 t = t0 + step*ir->delta_t;
367 if (gs.set[eglsSTOPCOND] != 0)
372 do_log = do_per_step(step,ir->nstlog) || bFirstStep || bLastStep;
373 do_verbose = bVerbose &&
374 (step % stepout == 0 || bFirstStep || bLastStep);
376 if (MASTER(cr) && do_log)
378 print_ebin_header(fplog,step,t,state->lambda);
381 clear_mat(force_vir);
382 GMX_MPE_LOG(ev_timestep2);
384 /* We write a checkpoint at this MD step when:
385 * either when we signalled through gs (in OpenMM NS works different),
386 * or at the last step (but not when we do not want confout),
387 * but never at the first step.
389 bCPT = ((gs.set[eglsCHKPT] ||
390 (bLastStep && (Flags & MD_CONFOUT))) &&
391 step > ir->init_step );
394 gs.set[eglsCHKPT] = 0;
397 /* Now we have the energies and forces corresponding to the
398 * coordinates at time t. We must output all of this before
400 * for RerunMD t is read from input trajectory
402 GMX_MPE_LOG(ev_output_start);
405 if (do_per_step(step,ir->nstxout))
407 mdof_flags |= MDOF_X;
409 if (do_per_step(step,ir->nstvout))
411 mdof_flags |= MDOF_V;
413 if (do_per_step(step,ir->nstfout))
415 mdof_flags |= MDOF_F;
417 if (do_per_step(step,ir->nstxtcout))
419 mdof_flags |= MDOF_XTC;
423 mdof_flags |= MDOF_CPT;
425 do_ene = (do_per_step(step,ir->nstenergy) || bLastStep);
427 if (mdof_flags != 0 || do_ene || do_log)
429 wallcycle_start(wcycle,ewcTRAJ);
430 bF = (mdof_flags & MDOF_F);
431 bX = (mdof_flags & (MDOF_X | MDOF_XTC | MDOF_CPT));
432 bV = (mdof_flags & (MDOF_V | MDOF_CPT));
434 openmm_copy_state(openmmData, state, &t, f, enerd, bX, bV, bF, do_ene);
436 upd_mdebin(mdebin,FALSE,TRUE,
437 t,mdatoms->tmass,enerd,state,lastbox,
438 shake_vir,force_vir,total_vir,pres,
439 ekind,mu_tot,constr);
440 print_ebin(outf->fp_ene,do_ene,FALSE,FALSE,do_log?fplog:NULL,
442 eprNORMAL,bCompact,mdebin,fcd,groups,&(ir->opts));
443 write_traj(fplog,cr,outf,mdof_flags,top_global,
444 step,t,state,state_global,f,f_global,&n_xtc,&x_xtc);
451 if (bLastStep && step_rel == ir->nsteps &&
452 (Flags & MD_CONFOUT) && MASTER(cr))
454 /* x and v have been collected in write_traj,
455 * because a checkpoint file will always be written
458 fprintf(stderr,"\nWriting final coordinates.\n");
459 if (ir->ePBC != epbcNONE && !ir->bPeriodicMols)
461 /* Make molecules whole only for confout writing */
462 do_pbc_mtop(fplog,ir->ePBC,state->box,top_global,state_global->x);
464 write_sto_conf_mtop(ftp2fn(efSTO,nfile,fnm),
465 *top_global->name,top_global,
466 state_global->x,state_global->v,
467 ir->ePBC,state->box);
470 wallcycle_stop(wcycle,ewcTRAJ);
472 GMX_MPE_LOG(ev_output_finish);
475 /* Determine the wallclock run time up till now */
476 run_time = gmx_gettime() - (double)runtime->real;
478 /* Check whether everything is still allright */
479 if (((int)gmx_get_stop_condition() > handled_stop_condition)
480 #ifdef GMX_THREAD_MPI
485 /* this is just make gs.sig compatible with the hack
486 of sending signals around by MPI_Reduce with together with
488 /* NOTE: this only works for serial code. For code that allows
489 MPI nodes to propagate their condition, see kernel/md.c*/
490 if ( gmx_get_stop_condition() == gmx_stop_cond_next_ns )
491 gs.set[eglsSTOPCOND]=1;
492 if ( gmx_get_stop_condition() == gmx_stop_cond_next )
493 gs.set[eglsSTOPCOND]=1;
494 /* < 0 means stop at next step, > 0 means stop at next NS step */
498 "\n\nReceived the %s signal, stopping at the next %sstep\n\n",
499 gmx_get_signal_name(),
500 gs.sig[eglsSTOPCOND]==1 ? "NS " : "");
504 "\n\nReceived the %s signal, stopping at the next %sstep\n\n",
505 gmx_get_signal_name(),
506 gs.sig[eglsSTOPCOND]==1 ? "NS " : "");
508 handled_stop_condition=(int)gmx_get_stop_condition();
510 else if (MASTER(cr) &&
511 (max_hours > 0 && run_time > max_hours*60.0*60.0*0.99) &&
512 gs.set[eglsSTOPCOND] == 0)
514 /* Signal to terminate the run */
515 gs.set[eglsSTOPCOND] = 1;
518 fprintf(fplog,"\nStep %s: Run time exceeded %.3f hours, will terminate the run\n",gmx_step_str(step,sbuf),max_hours*0.99);
520 fprintf(stderr, "\nStep %s: Run time exceeded %.3f hours, will terminate the run\n",gmx_step_str(step,sbuf),max_hours*0.99);
524 if (MASTER(cr) && (cpt_period >= 0 &&
526 run_time >= nchkpt*cpt_period*60.0)) &&
527 gs.set[eglsCHKPT] == 0)
529 gs.set[eglsCHKPT] = 1;
532 /* Time for performance */
533 if (((step % stepout) == 0) || bLastStep)
535 runtime_upd_proc(runtime);
538 if (do_per_step(step,ir->nstlog))
540 if (fflush(fplog) != 0)
542 gmx_fatal(FARGS,"Cannot flush logfile - maybe you are out of disk space?");
546 /* Remaining runtime */
547 if (MULTIMASTER(cr) && (do_verbose || gmx_got_usr_signal() ))
549 print_time(stderr,runtime,step,ir,cr);
554 bStartingFromCpt = FALSE;
558 openmm_take_one_step(openmmData);
560 /* End of main MD loop */
564 runtime_end(runtime);
568 if (ir->nstcalcenergy > 0)
570 print_ebin(outf->fp_ene,FALSE,FALSE,FALSE,fplog,step,t,
571 eprAVER,FALSE,mdebin,fcd,groups,&(ir->opts));
575 openmm_cleanup(fplog, openmmData);
581 runtime->nsteps_done = step_rel;