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46 #include "gmx_fatal.h"
69 #include "checkpoint.h"
71 #include "md_support.h"
75 typedef struct gmx_global_stat
82 gmx_global_stat_t global_stat_init(t_inputrec *ir)
89 snew(gs->itc0,ir->opts.ngtc);
90 snew(gs->itc1,ir->opts.ngtc);
95 void global_stat_destroy(gmx_global_stat_t gs)
103 static int filter_enerdterm(real *afrom, gmx_bool bToBuffer, real *ato,
104 gmx_bool bTemp, gmx_bool bPres, gmx_bool bEner) {
109 for (i=0;i<F_NRE;i++)
125 ato[to++] = afrom[from++];
132 ato[to++] = afrom[from++];
138 ato[to++] = afrom[from++];
147 void global_stat(FILE *fplog,gmx_global_stat_t gs,
148 t_commrec *cr,gmx_enerdata_t *enerd,
149 tensor fvir,tensor svir,rvec mu_tot,
150 t_inputrec *inputrec,
151 gmx_ekindata_t *ekind,gmx_constr_t constr,
154 gmx_mtop_t *top_global, t_state *state_local,
155 gmx_bool bSumEkinhOld, int flags)
156 /* instead of current system, gmx_booleans for summing virial, kinetic energy, and other terms */
160 int ie=0,ifv=0,isv=0,irmsd=0,imu=0;
161 int idedl=0,idvdll=0,idvdlnl=0,iepl=0,icm=0,imass=0,ica=0,inb=0;
163 int icj=-1,ici=-1,icx=-1;
165 real copyenerd[F_NRE];
167 real *rmsd_data=NULL;
169 gmx_bool bVV,bTemp,bEner,bPres,bConstrVir,bEkinAveVel,bFirstIterate,bReadEkin;
171 bVV = EI_VV(inputrec->eI);
172 bTemp = flags & CGLO_TEMPERATURE;
173 bEner = flags & CGLO_ENERGY;
174 bPres = (flags & CGLO_PRESSURE);
175 bConstrVir = (flags & CGLO_CONSTRAINT);
176 bFirstIterate = (flags & CGLO_FIRSTITERATE);
177 bEkinAveVel = (inputrec->eI==eiVV || (inputrec->eI==eiVVAK && bPres));
178 bReadEkin = (flags & CGLO_READEKIN);
186 /* This routine copies all the data to be summed to one big buffer
187 * using the t_bin struct.
190 /* First, we neeed to identify which enerd->term should be
191 communicated. Temperature and pressure terms should only be
192 communicated and summed when they need to be, to avoid repeating
193 the sums and overcounting. */
195 nener = filter_enerdterm(enerd->term,TRUE,copyenerd,bTemp,bPres,bEner);
197 /* First, the data that needs to be communicated with velocity verlet every time
198 This is just the constraint virial.*/
200 isv = add_binr(rb,DIM*DIM,svir[0]);
204 /* We need the force virial and the kinetic energy for the first time through with velocity verlet */
209 for(j=0; (j<inputrec->opts.ngtc); j++)
213 itc0[j]=add_binr(rb,DIM*DIM,ekind->tcstat[j].ekinh_old[0]);
215 if (bEkinAveVel && !bReadEkin)
217 itc1[j]=add_binr(rb,DIM*DIM,ekind->tcstat[j].ekinf[0]);
221 itc1[j]=add_binr(rb,DIM*DIM,ekind->tcstat[j].ekinh[0]);
224 /* these probably need to be put into one of these categories */
226 idedl = add_binr(rb,1,&(ekind->dekindl));
228 ica = add_binr(rb,1,&(ekind->cosacc.mvcos));
234 if ((bPres || !bVV) && bFirstIterate)
236 ifv = add_binr(rb,DIM*DIM,fvir[0]);
245 ie = add_binr(rb,nener,copyenerd);
250 rmsd_data = constr_rmsd_data(constr);
253 irmsd = add_binr(rb,inputrec->eI==eiSD2 ? 3 : 2,rmsd_data);
256 if (!NEED_MUTOT(*inputrec))
258 imu = add_binr(rb,DIM,mu_tot);
264 for(j=0; (j<egNR); j++)
266 inn[j]=add_binr(rb,enerd->grpp.nener,enerd->grpp.ener[j]);
269 if (inputrec->efep != efepNO)
271 idvdll = add_bind(rb,efptNR,enerd->dvdl_lin);
272 idvdlnl = add_bind(rb,efptNR,enerd->dvdl_nonlin);
273 if (enerd->n_lambda > 0)
275 iepl = add_bind(rb,enerd->n_lambda,enerd->enerpart_lambda);
283 icm = add_binr(rb,DIM*vcm->nr,vcm->group_p[0]);
285 imass = add_binr(rb,vcm->nr,vcm->group_mass);
287 if (vcm->mode == ecmANGULAR)
289 icj = add_binr(rb,DIM*vcm->nr,vcm->group_j[0]);
291 icx = add_binr(rb,DIM*vcm->nr,vcm->group_x[0]);
293 ici = add_binr(rb,DIM*DIM*vcm->nr,vcm->group_i[0][0]);
298 if (DOMAINDECOMP(cr))
300 nb = cr->dd->nbonded_local;
301 inb = add_bind(rb,1,&nb);
306 isig = add_binr(rb,nsig,sig);
309 /* Global sum it all */
312 fprintf(debug,"Summing %d energies\n",rb->maxreal);
317 /* Extract all the data locally */
321 extract_binr(rb,isv ,DIM*DIM,svir[0]);
324 /* We need the force virial and the kinetic energy for the first time through with velocity verlet */
329 for(j=0; (j<inputrec->opts.ngtc); j++)
333 extract_binr(rb,itc0[j],DIM*DIM,ekind->tcstat[j].ekinh_old[0]);
335 if (bEkinAveVel && !bReadEkin) {
336 extract_binr(rb,itc1[j],DIM*DIM,ekind->tcstat[j].ekinf[0]);
340 extract_binr(rb,itc1[j],DIM*DIM,ekind->tcstat[j].ekinh[0]);
343 extract_binr(rb,idedl,1,&(ekind->dekindl));
344 extract_binr(rb,ica,1,&(ekind->cosacc.mvcos));
348 if ((bPres || !bVV) && bFirstIterate)
350 extract_binr(rb,ifv ,DIM*DIM,fvir[0]);
357 extract_binr(rb,ie,nener,copyenerd);
360 extract_binr(rb,irmsd,inputrec->eI==eiSD2 ? 3 : 2,rmsd_data);
362 if (!NEED_MUTOT(*inputrec))
364 extract_binr(rb,imu,DIM,mu_tot);
367 for(j=0; (j<egNR); j++)
369 extract_binr(rb,inn[j],enerd->grpp.nener,enerd->grpp.ener[j]);
371 if (inputrec->efep != efepNO)
373 extract_bind(rb,idvdll ,efptNR,enerd->dvdl_lin);
374 extract_bind(rb,idvdlnl,efptNR,enerd->dvdl_nonlin);
375 if (enerd->n_lambda > 0)
377 extract_bind(rb,iepl,enerd->n_lambda,enerd->enerpart_lambda);
380 if (DOMAINDECOMP(cr))
382 extract_bind(rb,inb,1,&nb);
383 if ((int)(nb + 0.5) != cr->dd->nbonded_global)
385 dd_print_missing_interactions(fplog,cr,(int)(nb + 0.5),top_global,state_local);
390 filter_enerdterm(copyenerd,FALSE,enerd->term,bTemp,bPres,bEner);
396 extract_binr(rb,icm,DIM*vcm->nr,vcm->group_p[0]);
398 extract_binr(rb,imass,vcm->nr,vcm->group_mass);
400 if (vcm->mode == ecmANGULAR)
402 extract_binr(rb,icj,DIM*vcm->nr,vcm->group_j[0]);
404 extract_binr(rb,icx,DIM*vcm->nr,vcm->group_x[0]);
406 extract_binr(rb,ici,DIM*DIM*vcm->nr,vcm->group_i[0][0]);
413 extract_binr(rb,isig,nsig,sig);
418 int do_per_step(gmx_large_int_t step,gmx_large_int_t nstep)
421 return ((step % nstep)==0);
426 static void moveit(t_commrec *cr,
427 int left,int right,const char *s,rvec xx[])
432 move_rvecs(cr,FALSE,FALSE,left,right,
433 xx,NULL,(cr->nnodes-cr->npmenodes)-1,NULL);
436 gmx_mdoutf_t *init_mdoutf(int nfile,const t_filenm fnm[],int mdrun_flags,
437 const t_commrec *cr,const t_inputrec *ir,
438 const output_env_t oenv)
442 gmx_bool bAppendFiles;
452 of->eIntegrator = ir->eI;
453 of->bExpanded = ir->bExpanded;
454 of->elamstats = ir->expandedvals->elamstats;
455 of->simulation_part = ir->simulation_part;
459 bAppendFiles = (mdrun_flags & MD_APPENDFILES);
461 of->bKeepAndNumCPT = (mdrun_flags & MD_KEEPANDNUMCPT);
463 sprintf(filemode, bAppendFiles ? "a+" : "w+");
465 if ((EI_DYNAMICS(ir->eI) || EI_ENERGY_MINIMIZATION(ir->eI))
468 !(EI_DYNAMICS(ir->eI) &&
475 of->fp_trn = open_trn(ftp2fn(efTRN,nfile,fnm), filemode);
477 if (EI_DYNAMICS(ir->eI) &&
480 of->fp_xtc = open_xtc(ftp2fn(efXTC,nfile,fnm), filemode);
481 of->xtc_prec = ir->xtcprec;
483 if (EI_DYNAMICS(ir->eI) || EI_ENERGY_MINIMIZATION(ir->eI))
485 of->fp_ene = open_enx(ftp2fn(efEDR,nfile,fnm), filemode);
487 of->fn_cpt = opt2fn("-cpo",nfile,fnm);
489 if ((ir->efep != efepNO || ir->bSimTemp) && ir->fepvals->nstdhdl > 0 &&
490 (ir->fepvals->separate_dhdl_file == esepdhdlfileYES ) &&
495 of->fp_dhdl = gmx_fio_fopen(opt2fn("-dhdl",nfile,fnm),filemode);
499 of->fp_dhdl = open_dhdl(opt2fn("-dhdl",nfile,fnm),ir,oenv);
503 if (opt2bSet("-field",nfile,fnm) &&
504 (ir->ex[XX].n || ir->ex[YY].n || ir->ex[ZZ].n))
508 of->fp_dhdl = gmx_fio_fopen(opt2fn("-field",nfile,fnm),
513 of->fp_field = xvgropen(opt2fn("-field",nfile,fnm),
514 "Applied electric field","Time (ps)",
523 void done_mdoutf(gmx_mdoutf_t *of)
525 if (of->fp_ene != NULL)
527 close_enx(of->fp_ene);
531 close_xtc(of->fp_xtc);
535 close_trn(of->fp_trn);
537 if (of->fp_dhdl != NULL)
539 gmx_fio_fclose(of->fp_dhdl);
541 if (of->fp_field != NULL)
543 gmx_fio_fclose(of->fp_field);
549 void write_traj(FILE *fplog,t_commrec *cr,
552 gmx_mtop_t *top_global,
553 gmx_large_int_t step,double t,
554 t_state *state_local,t_state *state_global,
555 rvec *f_local,rvec *f_global,
556 int *n_xtc,rvec **x_xtc)
559 gmx_groups_t *groups;
564 #define MX(xvf) moveit(cr,GMX_LEFT,GMX_RIGHT,#xvf,xvf)
566 /* MRS -- defining these variables is to manage the difference
567 * between half step and full step velocities, but there must be a better way . . . */
569 local_v = state_local->v;
570 global_v = state_global->v;
572 if (DOMAINDECOMP(cr))
574 if (mdof_flags & MDOF_CPT)
576 dd_collect_state(cr->dd,state_local,state_global);
580 if (mdof_flags & (MDOF_X | MDOF_XTC))
582 dd_collect_vec(cr->dd,state_local,state_local->x,
585 if (mdof_flags & MDOF_V)
587 dd_collect_vec(cr->dd,state_local,local_v,
591 if (mdof_flags & MDOF_F)
593 dd_collect_vec(cr->dd,state_local,f_local,f_global);
598 if (mdof_flags & MDOF_CPT)
600 /* All pointers in state_local are equal to state_global,
601 * but we need to copy the non-pointer entries.
603 state_global->lambda = state_local->lambda;
604 state_global->veta = state_local->veta;
605 state_global->vol0 = state_local->vol0;
606 copy_mat(state_local->box,state_global->box);
607 copy_mat(state_local->boxv,state_global->boxv);
608 copy_mat(state_local->svir_prev,state_global->svir_prev);
609 copy_mat(state_local->fvir_prev,state_global->fvir_prev);
610 copy_mat(state_local->pres_prev,state_global->pres_prev);
614 /* Particle decomposition, collect the data on the master node */
615 if (mdof_flags & MDOF_CPT)
617 if (state_local->flags & (1<<estX)) MX(state_global->x);
618 if (state_local->flags & (1<<estV)) MX(state_global->v);
619 if (state_local->flags & (1<<estSDX)) MX(state_global->sd_X);
620 if (state_global->nrngi > 1) {
621 if (state_local->flags & (1<<estLD_RNG)) {
623 MPI_Gather(state_local->ld_rng ,
624 state_local->nrng*sizeof(state_local->ld_rng[0]),MPI_BYTE,
625 state_global->ld_rng,
626 state_local->nrng*sizeof(state_local->ld_rng[0]),MPI_BYTE,
627 MASTERRANK(cr),cr->mpi_comm_mygroup);
630 if (state_local->flags & (1<<estLD_RNGI))
633 MPI_Gather(state_local->ld_rngi,
634 sizeof(state_local->ld_rngi[0]),MPI_BYTE,
635 state_global->ld_rngi,
636 sizeof(state_local->ld_rngi[0]),MPI_BYTE,
637 MASTERRANK(cr),cr->mpi_comm_mygroup);
644 if (mdof_flags & (MDOF_X | MDOF_XTC)) MX(state_global->x);
645 if (mdof_flags & MDOF_V) MX(global_v);
647 if (mdof_flags & MDOF_F) MX(f_global);
653 if (mdof_flags & MDOF_CPT)
655 write_checkpoint(of->fn_cpt,of->bKeepAndNumCPT,
656 fplog,cr,of->eIntegrator,of->simulation_part,
657 of->bExpanded,of->elamstats,step,t,state_global);
660 if (mdof_flags & (MDOF_X | MDOF_V | MDOF_F))
662 fwrite_trn(of->fp_trn,step,t,state_local->lambda[efptFEP],
663 state_local->box,top_global->natoms,
664 (mdof_flags & MDOF_X) ? state_global->x : NULL,
665 (mdof_flags & MDOF_V) ? global_v : NULL,
666 (mdof_flags & MDOF_F) ? f_global : NULL);
667 if (gmx_fio_flush(of->fp_trn) != 0)
669 gmx_file("Cannot write trajectory; maybe you are out of disk space?");
671 gmx_fio_check_file_position(of->fp_trn);
673 if (mdof_flags & MDOF_XTC) {
674 groups = &top_global->groups;
678 for(i=0; (i<top_global->natoms); i++)
680 if (ggrpnr(groups,egcXTC,i) == 0)
685 if (*n_xtc != top_global->natoms)
690 if (*n_xtc == top_global->natoms)
692 xxtc = state_global->x;
698 for(i=0; (i<top_global->natoms); i++)
700 if (ggrpnr(groups,egcXTC,i) == 0)
702 copy_rvec(state_global->x[i],xxtc[j++]);
706 if (write_xtc(of->fp_xtc,*n_xtc,step,t,
707 state_local->box,xxtc,of->xtc_prec) == 0)
709 gmx_fatal(FARGS,"XTC error - maybe you are out of disk space?");
711 gmx_fio_check_file_position(of->fp_xtc);