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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++];
133 ato[to++] = afrom[from++];
139 ato[to++] = afrom[from++];
148 void global_stat(FILE *fplog,gmx_global_stat_t gs,
149 t_commrec *cr,gmx_enerdata_t *enerd,
150 tensor fvir,tensor svir,rvec mu_tot,
151 t_inputrec *inputrec,
152 gmx_ekindata_t *ekind,gmx_constr_t constr,
155 gmx_mtop_t *top_global, t_state *state_local,
156 gmx_bool bSumEkinhOld, int flags)
157 /* instead of current system, gmx_booleans for summing virial, kinetic energy, and other terms */
161 int ie=0,ifv=0,isv=0,irmsd=0,imu=0;
162 int idedl=0,idvdll=0,idvdlnl=0,iepl=0,icm=0,imass=0,ica=0,inb=0;
164 int icj=-1,ici=-1,icx=-1;
166 real copyenerd[F_NRE];
168 real *rmsd_data=NULL;
170 gmx_bool bVV,bTemp,bEner,bPres,bConstrVir,bEkinAveVel,bFirstIterate,bReadEkin;
172 bVV = EI_VV(inputrec->eI);
173 bTemp = flags & CGLO_TEMPERATURE;
174 bEner = flags & CGLO_ENERGY;
175 bPres = (flags & CGLO_PRESSURE);
176 bConstrVir = (flags & CGLO_CONSTRAINT);
177 bFirstIterate = (flags & CGLO_FIRSTITERATE);
178 bEkinAveVel = (inputrec->eI==eiVV || (inputrec->eI==eiVVAK && bPres));
179 bReadEkin = (flags & CGLO_READEKIN);
187 /* This routine copies all the data to be summed to one big buffer
188 * using the t_bin struct.
191 /* First, we neeed to identify which enerd->term should be
192 communicated. Temperature and pressure terms should only be
193 communicated and summed when they need to be, to avoid repeating
194 the sums and overcounting. */
196 nener = filter_enerdterm(enerd->term,TRUE,copyenerd,bTemp,bPres,bEner);
198 /* First, the data that needs to be communicated with velocity verlet every time
199 This is just the constraint virial.*/
201 isv = add_binr(rb,DIM*DIM,svir[0]);
205 /* We need the force virial and the kinetic energy for the first time through with velocity verlet */
210 for(j=0; (j<inputrec->opts.ngtc); j++)
214 itc0[j]=add_binr(rb,DIM*DIM,ekind->tcstat[j].ekinh_old[0]);
216 if (bEkinAveVel && !bReadEkin)
218 itc1[j]=add_binr(rb,DIM*DIM,ekind->tcstat[j].ekinf[0]);
222 itc1[j]=add_binr(rb,DIM*DIM,ekind->tcstat[j].ekinh[0]);
225 /* these probably need to be put into one of these categories */
227 idedl = add_binr(rb,1,&(ekind->dekindl));
229 ica = add_binr(rb,1,&(ekind->cosacc.mvcos));
235 if ((bPres || !bVV) && bFirstIterate)
237 ifv = add_binr(rb,DIM*DIM,fvir[0]);
246 ie = add_binr(rb,nener,copyenerd);
251 rmsd_data = constr_rmsd_data(constr);
254 irmsd = add_binr(rb,inputrec->eI==eiSD2 ? 3 : 2,rmsd_data);
257 if (!NEED_MUTOT(*inputrec))
259 imu = add_binr(rb,DIM,mu_tot);
265 for(j=0; (j<egNR); j++)
267 inn[j]=add_binr(rb,enerd->grpp.nener,enerd->grpp.ener[j]);
270 if (inputrec->efep != efepNO)
272 idvdll = add_bind(rb,efptNR,enerd->dvdl_lin);
273 idvdlnl = add_bind(rb,efptNR,enerd->dvdl_nonlin);
274 if (enerd->n_lambda > 0)
276 iepl = add_bind(rb,enerd->n_lambda,enerd->enerpart_lambda);
284 icm = add_binr(rb,DIM*vcm->nr,vcm->group_p[0]);
286 imass = add_binr(rb,vcm->nr,vcm->group_mass);
288 if (vcm->mode == ecmANGULAR)
290 icj = add_binr(rb,DIM*vcm->nr,vcm->group_j[0]);
292 icx = add_binr(rb,DIM*vcm->nr,vcm->group_x[0]);
294 ici = add_binr(rb,DIM*DIM*vcm->nr,vcm->group_i[0][0]);
299 if (DOMAINDECOMP(cr))
301 nb = cr->dd->nbonded_local;
302 inb = add_bind(rb,1,&nb);
307 isig = add_binr(rb,nsig,sig);
310 /* Global sum it all */
313 fprintf(debug,"Summing %d energies\n",rb->maxreal);
318 /* Extract all the data locally */
322 extract_binr(rb,isv ,DIM*DIM,svir[0]);
325 /* We need the force virial and the kinetic energy for the first time through with velocity verlet */
330 for(j=0; (j<inputrec->opts.ngtc); j++)
334 extract_binr(rb,itc0[j],DIM*DIM,ekind->tcstat[j].ekinh_old[0]);
336 if (bEkinAveVel && !bReadEkin) {
337 extract_binr(rb,itc1[j],DIM*DIM,ekind->tcstat[j].ekinf[0]);
341 extract_binr(rb,itc1[j],DIM*DIM,ekind->tcstat[j].ekinh[0]);
344 extract_binr(rb,idedl,1,&(ekind->dekindl));
345 extract_binr(rb,ica,1,&(ekind->cosacc.mvcos));
349 if ((bPres || !bVV) && bFirstIterate)
351 extract_binr(rb,ifv ,DIM*DIM,fvir[0]);
358 extract_binr(rb,ie,nener,copyenerd);
361 extract_binr(rb,irmsd,inputrec->eI==eiSD2 ? 3 : 2,rmsd_data);
363 if (!NEED_MUTOT(*inputrec))
365 extract_binr(rb,imu,DIM,mu_tot);
368 for(j=0; (j<egNR); j++)
370 extract_binr(rb,inn[j],enerd->grpp.nener,enerd->grpp.ener[j]);
372 if (inputrec->efep != efepNO)
374 extract_bind(rb,idvdll ,efptNR,enerd->dvdl_lin);
375 extract_bind(rb,idvdlnl,efptNR,enerd->dvdl_nonlin);
376 if (enerd->n_lambda > 0)
378 extract_bind(rb,iepl,enerd->n_lambda,enerd->enerpart_lambda);
381 if (DOMAINDECOMP(cr))
383 extract_bind(rb,inb,1,&nb);
384 if ((int)(nb + 0.5) != cr->dd->nbonded_global)
386 dd_print_missing_interactions(fplog,cr,(int)(nb + 0.5),top_global,state_local);
391 filter_enerdterm(copyenerd,FALSE,enerd->term,bTemp,bPres,bEner);
397 extract_binr(rb,icm,DIM*vcm->nr,vcm->group_p[0]);
399 extract_binr(rb,imass,vcm->nr,vcm->group_mass);
401 if (vcm->mode == ecmANGULAR)
403 extract_binr(rb,icj,DIM*vcm->nr,vcm->group_j[0]);
405 extract_binr(rb,icx,DIM*vcm->nr,vcm->group_x[0]);
407 extract_binr(rb,ici,DIM*DIM*vcm->nr,vcm->group_i[0][0]);
414 extract_binr(rb,isig,nsig,sig);
419 int do_per_step(gmx_large_int_t step,gmx_large_int_t nstep)
422 return ((step % nstep)==0);
427 static void moveit(t_commrec *cr,
428 int left,int right,const char *s,rvec xx[])
433 move_rvecs(cr,FALSE,FALSE,left,right,
434 xx,NULL,(cr->nnodes-cr->npmenodes)-1,NULL);
437 gmx_mdoutf_t *init_mdoutf(int nfile,const t_filenm fnm[],int mdrun_flags,
438 const t_commrec *cr,const t_inputrec *ir,
439 const output_env_t oenv)
443 gmx_bool bAppendFiles;
453 of->eIntegrator = ir->eI;
454 of->bExpanded = ir->bExpanded;
455 of->elamstats = ir->expandedvals->elamstats;
456 of->simulation_part = ir->simulation_part;
460 bAppendFiles = (mdrun_flags & MD_APPENDFILES);
462 of->bKeepAndNumCPT = (mdrun_flags & MD_KEEPANDNUMCPT);
464 sprintf(filemode, bAppendFiles ? "a+" : "w+");
466 if ((EI_DYNAMICS(ir->eI) || EI_ENERGY_MINIMIZATION(ir->eI))
469 !(EI_DYNAMICS(ir->eI) &&
476 of->fp_trn = open_trn(ftp2fn(efTRN,nfile,fnm), filemode);
478 if (EI_DYNAMICS(ir->eI) &&
481 of->fp_xtc = open_xtc(ftp2fn(efXTC,nfile,fnm), filemode);
482 of->xtc_prec = ir->xtcprec;
484 if (EI_DYNAMICS(ir->eI) || EI_ENERGY_MINIMIZATION(ir->eI))
486 of->fp_ene = open_enx(ftp2fn(efEDR,nfile,fnm), filemode);
488 of->fn_cpt = opt2fn("-cpo",nfile,fnm);
490 if ((ir->efep != efepNO || ir->bSimTemp) && ir->fepvals->nstdhdl > 0 &&
491 (ir->fepvals->separate_dhdl_file == esepdhdlfileYES ) &&
496 of->fp_dhdl = gmx_fio_fopen(opt2fn("-dhdl",nfile,fnm),filemode);
500 of->fp_dhdl = open_dhdl(opt2fn("-dhdl",nfile,fnm),ir,oenv);
504 if (opt2bSet("-field",nfile,fnm) &&
505 (ir->ex[XX].n || ir->ex[YY].n || ir->ex[ZZ].n))
509 of->fp_dhdl = gmx_fio_fopen(opt2fn("-field",nfile,fnm),
514 of->fp_field = xvgropen(opt2fn("-field",nfile,fnm),
515 "Applied electric field","Time (ps)",
524 void done_mdoutf(gmx_mdoutf_t *of)
526 if (of->fp_ene != NULL)
528 close_enx(of->fp_ene);
532 close_xtc(of->fp_xtc);
536 close_trn(of->fp_trn);
538 if (of->fp_dhdl != NULL)
540 gmx_fio_fclose(of->fp_dhdl);
542 if (of->fp_field != NULL)
544 gmx_fio_fclose(of->fp_field);
550 void write_traj(FILE *fplog,t_commrec *cr,
553 gmx_mtop_t *top_global,
554 gmx_large_int_t step,double t,
555 t_state *state_local,t_state *state_global,
556 rvec *f_local,rvec *f_global,
557 int *n_xtc,rvec **x_xtc)
560 gmx_groups_t *groups;
565 #define MX(xvf) moveit(cr,GMX_LEFT,GMX_RIGHT,#xvf,xvf)
567 /* MRS -- defining these variables is to manage the difference
568 * between half step and full step velocities, but there must be a better way . . . */
570 local_v = state_local->v;
571 global_v = state_global->v;
573 if (DOMAINDECOMP(cr))
575 if (mdof_flags & MDOF_CPT)
577 dd_collect_state(cr->dd,state_local,state_global);
581 if (mdof_flags & (MDOF_X | MDOF_XTC))
583 dd_collect_vec(cr->dd,state_local,state_local->x,
586 if (mdof_flags & MDOF_V)
588 dd_collect_vec(cr->dd,state_local,local_v,
592 if (mdof_flags & MDOF_F)
594 dd_collect_vec(cr->dd,state_local,f_local,f_global);
599 if (mdof_flags & MDOF_CPT)
601 /* All pointers in state_local are equal to state_global,
602 * but we need to copy the non-pointer entries.
604 state_global->lambda = state_local->lambda;
605 state_global->veta = state_local->veta;
606 state_global->vol0 = state_local->vol0;
607 copy_mat(state_local->box,state_global->box);
608 copy_mat(state_local->boxv,state_global->boxv);
609 copy_mat(state_local->svir_prev,state_global->svir_prev);
610 copy_mat(state_local->fvir_prev,state_global->fvir_prev);
611 copy_mat(state_local->pres_prev,state_global->pres_prev);
615 /* Particle decomposition, collect the data on the master node */
616 if (mdof_flags & MDOF_CPT)
618 if (state_local->flags & (1<<estX)) MX(state_global->x);
619 if (state_local->flags & (1<<estV)) MX(state_global->v);
620 if (state_local->flags & (1<<estSDX)) MX(state_global->sd_X);
621 if (state_global->nrngi > 1) {
622 if (state_local->flags & (1<<estLD_RNG)) {
624 MPI_Gather(state_local->ld_rng ,
625 state_local->nrng*sizeof(state_local->ld_rng[0]),MPI_BYTE,
626 state_global->ld_rng,
627 state_local->nrng*sizeof(state_local->ld_rng[0]),MPI_BYTE,
628 MASTERRANK(cr),cr->mpi_comm_mygroup);
631 if (state_local->flags & (1<<estLD_RNGI))
634 MPI_Gather(state_local->ld_rngi,
635 sizeof(state_local->ld_rngi[0]),MPI_BYTE,
636 state_global->ld_rngi,
637 sizeof(state_local->ld_rngi[0]),MPI_BYTE,
638 MASTERRANK(cr),cr->mpi_comm_mygroup);
645 if (mdof_flags & (MDOF_X | MDOF_XTC)) MX(state_global->x);
646 if (mdof_flags & MDOF_V) MX(global_v);
648 if (mdof_flags & MDOF_F) MX(f_global);
654 if (mdof_flags & MDOF_CPT)
656 write_checkpoint(of->fn_cpt,of->bKeepAndNumCPT,
657 fplog,cr,of->eIntegrator,of->simulation_part,
658 of->bExpanded,of->elamstats,step,t,state_global);
661 if (mdof_flags & (MDOF_X | MDOF_V | MDOF_F))
663 fwrite_trn(of->fp_trn,step,t,state_local->lambda[efptFEP],
664 state_local->box,top_global->natoms,
665 (mdof_flags & MDOF_X) ? state_global->x : NULL,
666 (mdof_flags & MDOF_V) ? global_v : NULL,
667 (mdof_flags & MDOF_F) ? f_global : NULL);
668 if (gmx_fio_flush(of->fp_trn) != 0)
670 gmx_file("Cannot write trajectory; maybe you are out of disk space?");
672 gmx_fio_check_file_position(of->fp_trn);
674 if (mdof_flags & MDOF_XTC) {
675 groups = &top_global->groups;
679 for(i=0; (i<top_global->natoms); i++)
681 if (ggrpnr(groups,egcXTC,i) == 0)
686 if (*n_xtc != top_global->natoms)
691 if (*n_xtc == top_global->natoms)
693 xxtc = state_global->x;
699 for(i=0; (i<top_global->natoms); i++)
701 if (ggrpnr(groups,egcXTC,i) == 0)
703 copy_rvec(state_global->x[i],xxtc[j++]);
707 if (write_xtc(of->fp_xtc,*n_xtc,step,t,
708 state_local->box,xxtc,of->xtc_prec) == 0)
710 gmx_fatal(FARGS,"XTC error - maybe you are out of disk space?");
712 gmx_fio_check_file_position(of->fp_xtc);