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7 * GROningen MAchine for Chemical Simulations
9 * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
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32 * Gallium Rubidium Oxygen Manganese Argon Carbon Silicon
41 #include "gmx_fatal.h"
56 #include "mtop_util.h"
57 #include "chargegroup.h"
62 atom_id shell; /* The shell id */
63 atom_id nucl1,nucl2,nucl3; /* The nuclei connected to the shell */
64 /* gmx_bool bInterCG; */ /* Coupled to nuclei outside cg? */
65 real k; /* force constant */
66 real k_1; /* 1 over force constant */
72 typedef struct gmx_shellfc {
73 int nshell_gl; /* The number of shells in the system */
74 t_shell *shell_gl; /* All the shells (for DD only) */
75 int *shell_index_gl; /* Global shell index (for DD only) */
76 gmx_bool bInterCG; /* Are there inter charge-group shells? */
77 int nshell; /* The number of local shells */
78 t_shell *shell; /* The local shells */
79 int shell_nalloc; /* The allocation size of shell */
80 gmx_bool bPredict; /* Predict shell positions */
81 gmx_bool bForceInit; /* Force initialization of shell positions */
82 int nflexcon; /* The number of flexible constraints */
83 rvec *x[2]; /* Array for iterative minimization */
84 rvec *f[2]; /* Array for iterative minimization */
85 int x_nalloc; /* The allocation size of x and f */
86 rvec *acc_dir; /* Acceleration direction for flexcon */
87 rvec *x_old; /* Old coordinates for flexcon */
88 int flex_nalloc; /* The allocation size of acc_dir and x_old */
89 rvec *adir_xnold; /* Work space for init_adir */
90 rvec *adir_xnew; /* Work space for init_adir */
91 int adir_nalloc; /* Work space for init_adir */
95 static void pr_shell(FILE *fplog,int ns,t_shell s[])
99 fprintf(fplog,"SHELL DATA\n");
100 fprintf(fplog,"%5s %8s %5s %5s %5s\n",
101 "Shell","Force k","Nucl1","Nucl2","Nucl3");
102 for(i=0; (i<ns); i++) {
103 fprintf(fplog,"%5d %8.3f %5d",s[i].shell,1.0/s[i].k_1,s[i].nucl1);
105 fprintf(fplog," %5d\n",s[i].nucl2);
106 else if (s[i].nnucl == 3)
107 fprintf(fplog," %5d %5d\n",s[i].nucl2,s[i].nucl3);
113 static void predict_shells(FILE *fplog,rvec x[],rvec v[],real dt,
115 real mass[],gmx_mtop_t *mtop,gmx_bool bInit)
118 real dt_1,dt_2,dt_3,fudge,tm,m1,m2,m3;
122 /* We introduce a fudge factor for performance reasons: with this choice
123 * the initial force on the shells is about a factor of two lower than
130 fprintf(fplog,"RELAX: Using prediction for initial shell placement\n");
139 for(i=0; (i<ns); i++) {
143 switch (s[i].nnucl) {
146 for(m=0; (m<DIM); m++)
147 x[s1][m]+=ptr[n1][m]*dt_1;
156 /* Not the correct masses with FE, but it is just a prediction... */
161 for(m=0; (m<DIM); m++)
162 x[s1][m]+=(m1*ptr[n1][m]+m2*ptr[n2][m])*tm;
173 /* Not the correct masses with FE, but it is just a prediction... */
174 gmx_mtop_atomnr_to_atom(mtop,n1,&atom);
176 gmx_mtop_atomnr_to_atom(mtop,n2,&atom);
178 gmx_mtop_atomnr_to_atom(mtop,n3,&atom);
181 tm = dt_1/(m1+m2+m3);
182 for(m=0; (m<DIM); m++)
183 x[s1][m]+=(m1*ptr[n1][m]+m2*ptr[n2][m]+m3*ptr[n3][m])*tm;
186 gmx_fatal(FARGS,"Shell %d has %d nuclei!",i,s[i].nnucl);
191 gmx_shellfc_t init_shell_flexcon(FILE *fplog,
192 gmx_mtop_t *mtop,int nflexcon,
195 struct gmx_shellfc *shfc;
197 int *shell_index,*at2cg;
199 int n[eptNR],ns,nshell,nsi;
200 int i,j,nmol,type,mb,mt,a_offset,cg,mol,ftype,nra;
202 int aS,aN=0; /* Shell and nucleus */
203 int bondtypes[] = { F_BONDS, F_HARMONIC, F_CUBICBONDS, F_POLARIZATION, F_WATER_POL };
204 #define NBT asize(bondtypes)
206 gmx_mtop_atomloop_all_t aloop;
207 gmx_ffparams_t *ffparams;
208 gmx_molblock_t *molb;
212 /* Count number of shells, and find their indices */
213 for(i=0; (i<eptNR); i++) {
216 snew(shell_index,mtop->natoms);
218 aloop = gmx_mtop_atomloop_all_init(mtop);
219 while (gmx_mtop_atomloop_all_next(aloop,&i,&atom)) {
220 if (atom->ptype == eptShell) {
221 shell_index[i] = n[atom->ptype];
227 snew(shell_index,end-start);
228 snew(at2cg,end-start);
230 for(cg=cg0; (cg<cg1); cg++) {
231 for(i=cgindex[cg]; i<cgindex[cg+1]; i++) {
233 if (atom[i].ptype == eptShell)
234 shell_index[i-start] = nsi++;
241 /* Print the number of each particle type */
242 for(i=0; (i<eptNR); i++) {
244 fprintf(fplog,"There are: %d %ss\n",n[i],ptype_str[i]);
249 nshell = n[eptShell];
251 if (nshell == 0 && nflexcon == 0) {
258 shfc->nflexcon = nflexcon;
267 shfc->nflexcon = nflexcon;
269 /* Initiate the shell structures */
270 for(i=0; (i<nshell); i++) {
271 shell[i].shell = NO_ATID;
273 shell[i].nucl1 = NO_ATID;
274 shell[i].nucl2 = NO_ATID;
275 shell[i].nucl3 = NO_ATID;
276 /* shell[i].bInterCG=FALSE; */
281 ffparams = &mtop->ffparams;
283 /* Now fill the structures */
284 shfc->bInterCG = FALSE;
287 for(mb=0; mb<mtop->nmolblock; mb++) {
288 molb = &mtop->molblock[mb];
289 molt = &mtop->moltype[molb->type];
292 snew(at2cg,molt->atoms.nr);
293 for(cg=0; cg<cgs->nr; cg++) {
294 for(i=cgs->index[cg]; i<cgs->index[cg+1]; i++) {
299 atom = molt->atoms.atom;
300 for(mol=0; mol<molb->nmol; mol++) {
301 for(j=0; (j<NBT); j++) {
302 ia = molt->ilist[bondtypes[j]].iatoms;
303 for(i=0; (i<molt->ilist[bondtypes[j]].nr); ) {
305 ftype = ffparams->functype[type];
306 nra = interaction_function[ftype].nratoms;
308 /* Check whether we have a bond with a shell */
311 switch (bondtypes[j]) {
316 if (atom[ia[1]].ptype == eptShell) {
320 else if (atom[ia[2]].ptype == eptShell) {
326 aN = ia[4]; /* Dummy */
327 aS = ia[5]; /* Shell */
330 gmx_fatal(FARGS,"Death Horror: %s, %d",__FILE__,__LINE__);
336 /* Check whether one of the particles is a shell... */
337 nsi = shell_index[a_offset+aS];
338 if ((nsi < 0) || (nsi >= nshell))
339 gmx_fatal(FARGS,"nsi is %d should be within 0 - %d. aS = %d",
341 if (shell[nsi].shell == NO_ATID) {
342 shell[nsi].shell = a_offset + aS;
345 else if (shell[nsi].shell != a_offset+aS)
346 gmx_fatal(FARGS,"Weird stuff in %s, %d",__FILE__,__LINE__);
348 if (shell[nsi].nucl1 == NO_ATID) {
349 shell[nsi].nucl1 = a_offset + aN;
350 } else if (shell[nsi].nucl2 == NO_ATID) {
351 shell[nsi].nucl2 = a_offset + aN;
352 } else if (shell[nsi].nucl3 == NO_ATID) {
353 shell[nsi].nucl3 = a_offset + aN;
356 pr_shell(fplog,ns,shell);
357 gmx_fatal(FARGS,"Can not handle more than three bonds per shell\n");
359 if (at2cg[aS] != at2cg[aN]) {
360 /* shell[nsi].bInterCG = TRUE; */
361 shfc->bInterCG = TRUE;
364 switch (bondtypes[j]) {
367 shell[nsi].k += ffparams->iparams[type].harmonic.krA;
370 shell[nsi].k += ffparams->iparams[type].cubic.kb;
373 if (qS != atom[aS].qB)
374 gmx_fatal(FARGS,"polarize can not be used with qA != qB");
375 shell[nsi].k += sqr(qS)*ONE_4PI_EPS0/
376 ffparams->iparams[type].polarize.alpha;
379 if (qS != atom[aS].qB)
380 gmx_fatal(FARGS,"water_pol can not be used with qA != qB");
381 alpha = (ffparams->iparams[type].wpol.al_x+
382 ffparams->iparams[type].wpol.al_y+
383 ffparams->iparams[type].wpol.al_z)/3.0;
384 shell[nsi].k += sqr(qS)*ONE_4PI_EPS0/alpha;
387 gmx_fatal(FARGS,"Death Horror: %s, %d",__FILE__,__LINE__);
395 a_offset += molt->atoms.nr;
397 /* Done with this molecule type */
401 /* Verify whether it's all correct */
403 gmx_fatal(FARGS,"Something weird with shells. They may not be bonded to something");
405 for(i=0; (i<ns); i++)
406 shell[i].k_1 = 1.0/shell[i].k;
409 pr_shell(debug,ns,shell);
412 shfc->nshell_gl = ns;
413 shfc->shell_gl = shell;
414 shfc->shell_index_gl = shell_index;
416 shfc->bPredict = (getenv("GMX_NOPREDICT") == NULL);
417 shfc->bForceInit = FALSE;
418 if (!shfc->bPredict) {
420 fprintf(fplog,"\nWill never predict shell positions\n");
422 shfc->bForceInit = (getenv("GMX_FORCEINIT") != NULL);
423 if (shfc->bForceInit && fplog)
424 fprintf(fplog,"\nWill always initiate shell positions\n");
427 if (shfc->bPredict) {
429 predict_shells(fplog,x,NULL,0,shfc->nshell_gl,shfc->shell_gl,
433 if (shfc->bInterCG) {
435 fprintf(fplog,"\nNOTE: there all shells that are connected to particles outside thier own charge group, will not predict shells positions during the run\n\n");
436 shfc->bPredict = FALSE;
443 void make_local_shells(t_commrec *cr,t_mdatoms *md,
444 struct gmx_shellfc *shfc)
447 int a0,a1,*ind,nshell,i;
448 gmx_domdec_t *dd=NULL;
451 if (DOMAINDECOMP(cr)) {
456 pd_at_range(cr,&a0,&a1);
459 /* Single node: we need all shells, just copy the pointer */
460 shfc->nshell = shfc->nshell_gl;
461 shfc->shell = shfc->shell_gl;
466 ind = shfc->shell_index_gl;
470 for(i=a0; i<a1; i++) {
471 if (md->ptype[i] == eptShell) {
472 if (nshell+1 > shfc->shell_nalloc) {
473 shfc->shell_nalloc = over_alloc_dd(nshell+1);
474 srenew(shell,shfc->shell_nalloc);
477 shell[nshell] = shfc->shell_gl[ind[dd->gatindex[i]]];
479 shell[nshell] = shfc->shell_gl[ind[i]];
481 /* With inter-cg shells we can no do shell prediction,
482 * so we do not need the nuclei numbers.
484 if (!shfc->bInterCG) {
485 shell[nshell].nucl1 = i + shell[nshell].nucl1 - shell[nshell].shell;
486 if (shell[nshell].nnucl > 1)
487 shell[nshell].nucl2 = i + shell[nshell].nucl2 - shell[nshell].shell;
488 if (shell[nshell].nnucl > 2)
489 shell[nshell].nucl3 = i + shell[nshell].nucl3 - shell[nshell].shell;
491 shell[nshell].shell = i;
496 shfc->nshell = nshell;
500 static void do_1pos(rvec xnew,rvec xold,rvec f,real step)
518 static void do_1pos3(rvec xnew,rvec xold,rvec f,rvec step)
536 static void directional_sd(FILE *log,rvec xold[],rvec xnew[],rvec acc_dir[],
537 int start,int homenr,real step)
541 for(i=start; i<homenr; i++)
542 do_1pos(xnew[i],xold[i],acc_dir[i],step);
545 static void shell_pos_sd(FILE *log,rvec xcur[],rvec xnew[],rvec f[],
546 int ns,t_shell s[],int count)
551 real step_min,step_max;
556 for(i=0; (i<ns); i++) {
559 for(d=0; d<DIM; d++) {
560 s[i].step[d] = s[i].k_1;
562 step_min = min(step_min,s[i].step[d]);
563 step_max = max(step_max,s[i].step[d]);
567 for(d=0; d<DIM; d++) {
568 dx = xcur[shell][d] - s[i].xold[d];
569 df = f[shell][d] - s[i].fold[d];
570 if (dx != 0 && df != 0) {
572 if (k_est >= 2*s[i].step[d]) {
574 } else if (k_est <= 0) {
577 s[i].step[d] = 0.8*s[i].step[d] + 0.2*k_est;
579 } else if (dx != 0) {
583 step_min = min(step_min,s[i].step[d]);
584 step_max = max(step_max,s[i].step[d]);
588 copy_rvec(xcur[shell],s[i].xold);
589 copy_rvec(f[shell], s[i].fold);
591 do_1pos3(xnew[shell],xcur[shell],f[shell],s[i].step);
594 fprintf(debug,"shell[%d] = %d\n",i,shell);
595 pr_rvec(debug,0,"fshell",f[shell],DIM,TRUE);
596 pr_rvec(debug,0,"xold",xcur[shell],DIM,TRUE);
597 pr_rvec(debug,0,"step",s[i].step,DIM,TRUE);
598 pr_rvec(debug,0,"xnew",xnew[shell],DIM,TRUE);
602 printf("step %.3e %.3e\n",step_min,step_max);
606 static void decrease_step_size(int nshell,t_shell s[])
610 for(i=0; i<nshell; i++)
611 svmul(0.8,s[i].step,s[i].step);
614 static void print_epot(FILE *fp,gmx_large_int_t mdstep,int count,real epot,real df,
615 int ndir,real sf_dir)
619 fprintf(fp,"MDStep=%5s/%2d EPot: %12.8e, rmsF: %6.2e",
620 gmx_step_str(mdstep,buf),count,epot,df);
622 fprintf(fp,", dir. rmsF: %6.2e\n",sqrt(sf_dir/ndir));
628 static real rms_force(t_commrec *cr,rvec f[],int ns,t_shell s[],
629 int ndir,real *sf_dir,real *Epot)
635 for(i=0; i<ns; i++) {
637 buf[0] += norm2(f[shell]);
646 ntot = (int)(buf[1] + 0.5);
652 return (ntot ? sqrt(buf[0]/ntot) : 0);
655 static void check_pbc(FILE *fp,rvec x[],int shell)
660 for(m=0; (m<DIM); m++)
661 if (fabs(x[shell][m]-x[now][m]) > 0.3) {
662 pr_rvecs(fp,0,"SHELL-X",x+now,5);
667 static void dump_shells(FILE *fp,rvec x[],rvec f[],real ftol,int ns,t_shell s[])
674 for(i=0; (i<ns); i++) {
676 ff2 = iprod(f[shell],f[shell]);
678 fprintf(fp,"SHELL %5d, force %10.5f %10.5f %10.5f, |f| %10.5f\n",
679 shell,f[shell][XX],f[shell][YY],f[shell][ZZ],sqrt(ff2));
680 check_pbc(fp,x,shell);
684 static void init_adir(FILE *log,gmx_shellfc_t shfc,
685 gmx_constr_t constr,t_idef *idef,t_inputrec *ir,
686 t_commrec *cr,int dd_ac1,
687 gmx_large_int_t step,t_mdatoms *md,int start,int end,
688 rvec *x_old,rvec *x_init,rvec *x,
689 rvec *f,rvec *acc_dir,matrix box,
690 real lambda,real *dvdlambda,t_nrnb *nrnb)
697 unsigned short *ptype;
700 if (DOMAINDECOMP(cr))
704 if (n > shfc->adir_nalloc) {
705 shfc->adir_nalloc = over_alloc_dd(n);
706 srenew(shfc->adir_xnold,shfc->adir_nalloc);
707 srenew(shfc->adir_xnew ,shfc->adir_nalloc);
709 xnold = shfc->adir_xnold;
710 xnew = shfc->adir_xnew;
716 /* Does NOT work with freeze or acceleration groups (yet) */
717 for (n=start; n<end; n++) {
718 w_dt = md->invmass[n]*dt;
720 for (d=0; d<DIM; d++) {
721 if ((ptype[n] != eptVSite) && (ptype[n] != eptShell)) {
722 xnold[n-start][d] = x[n][d] - (x_init[n][d] - x_old[n][d]);
723 xnew[n-start][d] = 2*x[n][d] - x_old[n][d] + f[n][d]*w_dt*dt;
725 xnold[n-start][d] = x[n][d];
726 xnew[n-start][d] = x[n][d];
730 constrain(log,FALSE,FALSE,constr,idef,ir,NULL,cr,step,0,md,
731 x,xnold-start,NULL,box,
732 lambda,dvdlambda,NULL,NULL,nrnb,econqCoord,FALSE,0,0);
733 constrain(log,FALSE,FALSE,constr,idef,ir,NULL,cr,step,0,md,
734 x,xnew-start,NULL,box,
735 lambda,dvdlambda,NULL,NULL,nrnb,econqCoord,FALSE,0,0);
737 /* Set xnew to minus the acceleration */
738 for (n=start; n<end; n++) {
741 -(2*x[n][d]-xnold[n-start][d]-xnew[n-start][d])/sqr(dt)
742 - f[n][d]*md->invmass[n];
743 clear_rvec(acc_dir[n]);
746 /* Project the acceleration on the old bond directions */
747 constrain(log,FALSE,FALSE,constr,idef,ir,NULL,cr,step,0,md,
748 x_old,xnew-start,acc_dir,box,
749 lambda,dvdlambda,NULL,NULL,nrnb,econqDeriv_FlexCon,FALSE,0,0);
752 int relax_shell_flexcon(FILE *fplog,t_commrec *cr,gmx_bool bVerbose,
753 gmx_large_int_t mdstep,t_inputrec *inputrec,
754 gmx_bool bDoNS,int force_flags,
759 gmx_enerdata_t *enerd,t_fcdata *fcd,
760 t_state *state,rvec f[],
763 t_nrnb *nrnb,gmx_wallcycle_t wcycle,
765 gmx_groups_t *groups,
766 struct gmx_shellfc *shfc,
769 double t,rvec mu_tot,
770 int natoms,gmx_bool *bConverged,
777 rvec *pos[2],*force[2],*acc_dir=NULL,*x_old=NULL;
781 real ftol,xiH,xiS,dum=0;
783 gmx_bool bCont,bInit;
784 int nat,dd_ac0,dd_ac1=0,i;
785 int start=md->start,homenr=md->homenr,end=start+homenr,cg0,cg1;
786 int nflexcon,g,number_steps,d,Min=0,count=0;
787 #define Try (1-Min) /* At start Try = 1 */
789 bCont = (mdstep == inputrec->init_step) && inputrec->bContinuation;
790 bInit = (mdstep == inputrec->init_step) || shfc->bForceInit;
791 ftol = inputrec->em_tol;
792 number_steps = inputrec->niter;
793 nshell = shfc->nshell;
795 nflexcon = shfc->nflexcon;
799 if (DOMAINDECOMP(cr)) {
800 nat = dd_natoms_vsite(cr->dd);
802 dd_get_constraint_range(cr->dd,&dd_ac0,&dd_ac1);
803 nat = max(nat,dd_ac1);
809 if (nat > shfc->x_nalloc) {
810 /* Allocate local arrays */
811 shfc->x_nalloc = over_alloc_dd(nat);
812 for(i=0; (i<2); i++) {
813 srenew(shfc->x[i],shfc->x_nalloc);
814 srenew(shfc->f[i],shfc->x_nalloc);
817 for(i=0; (i<2); i++) {
819 force[i] = shfc->f[i];
822 /* With particle decomposition this code only works
823 * when all particles involved with each shell are in the same cg.
826 if (bDoNS && inputrec->ePBC != epbcNONE && !DOMAINDECOMP(cr)) {
827 /* This is the only time where the coordinates are used
828 * before do_force is called, which normally puts all
829 * charge groups in the box.
831 if (PARTDECOMP(cr)) {
832 pd_cg_range(cr,&cg0,&cg1);
837 put_charge_groups_in_box(fplog,cg0,cg1,fr->ePBC,state->box,
838 &(top->cgs),state->x,fr->cg_cm);
840 mk_mshift(fplog,graph,fr->ePBC,state->box,state->x);
843 /* After this all coordinate arrays will contain whole molecules */
845 shift_self(graph,state->box,state->x);
848 if (nat > shfc->flex_nalloc) {
849 shfc->flex_nalloc = over_alloc_dd(nat);
850 srenew(shfc->acc_dir,shfc->flex_nalloc);
851 srenew(shfc->x_old,shfc->flex_nalloc);
853 acc_dir = shfc->acc_dir;
855 for(i=0; i<homenr; i++) {
858 state->x[start+i][d] - state->v[start+i][d]*inputrec->delta_t;
862 /* Do a prediction of the shell positions */
863 if (shfc->bPredict && !bCont) {
864 predict_shells(fplog,state->x,state->v,inputrec->delta_t,nshell,shell,
865 md->massT,NULL,bInit);
868 /* do_force expected the charge groups to be in the box */
870 unshift_self(graph,state->box,state->x);
872 /* Calculate the forces first time around */
874 pr_rvecs(debug,0,"x b4 do_force",state->x + start,homenr);
876 do_force(fplog,cr,inputrec,mdstep,nrnb,wcycle,top,mtop,groups,
877 state->box,state->x,&state->hist,
878 force[Min],force_vir,md,enerd,fcd,
880 fr,vsite,mu_tot,t,fp_field,NULL,bBornRadii,
881 (bDoNS ? GMX_FORCE_NS : 0) | force_flags);
885 init_adir(fplog,shfc,
886 constr,idef,inputrec,cr,dd_ac1,mdstep,md,start,end,
887 shfc->x_old-start,state->x,state->x,force[Min],
888 shfc->acc_dir-start,state->box,state->lambda,&dum,nrnb);
890 for(i=start; i<end; i++)
891 sf_dir += md->massT[i]*norm2(shfc->acc_dir[i-start]);
894 Epot[Min] = enerd->term[F_EPOT];
896 df[Min]=rms_force(cr,shfc->f[Min],nshell,shell,nflexcon,&sf_dir,&Epot[Min]);
899 fprintf(debug,"df = %g %g\n",df[Min],df[Try]);
903 pr_rvecs(debug,0,"force0",force[Min],md->nr);
906 if (nshell+nflexcon > 0) {
907 /* Copy x to pos[Min] & pos[Try]: during minimization only the
908 * shell positions are updated, therefore the other particles must
911 memcpy(pos[Min],state->x,nat*sizeof(state->x[0]));
912 memcpy(pos[Try],state->x,nat*sizeof(state->x[0]));
915 if (bVerbose && MASTER(cr))
916 print_epot(stdout,mdstep,0,Epot[Min],df[Min],nflexcon,sf_dir);
919 fprintf(debug,"%17s: %14.10e\n",
920 interaction_function[F_EKIN].longname,enerd->term[F_EKIN]);
921 fprintf(debug,"%17s: %14.10e\n",
922 interaction_function[F_EPOT].longname,enerd->term[F_EPOT]);
923 fprintf(debug,"%17s: %14.10e\n",
924 interaction_function[F_ETOT].longname,enerd->term[F_ETOT]);
925 fprintf(debug,"SHELLSTEP %s\n",gmx_step_str(mdstep,sbuf));
928 /* First check whether we should do shells, or whether the force is
929 * low enough even without minimization.
931 *bConverged = (df[Min] < ftol);
933 for(count=1; (!(*bConverged) && (count < number_steps)); count++) {
935 construct_vsites(fplog,vsite,pos[Min],nrnb,inputrec->delta_t,state->v,
936 idef->iparams,idef->il,
937 fr->ePBC,fr->bMolPBC,graph,cr,state->box);
940 init_adir(fplog,shfc,
941 constr,idef,inputrec,cr,dd_ac1,mdstep,md,start,end,
942 x_old-start,state->x,pos[Min],force[Min],acc_dir-start,
943 state->box,state->lambda,&dum,nrnb);
945 directional_sd(fplog,pos[Min],pos[Try],acc_dir-start,start,end,
949 /* New positions, Steepest descent */
950 shell_pos_sd(fplog,pos[Min],pos[Try],force[Min],nshell,shell,count);
952 /* do_force expected the charge groups to be in the box */
954 unshift_self(graph,state->box,pos[Try]);
957 pr_rvecs(debug,0,"RELAX: pos[Min] ",pos[Min] + start,homenr);
958 pr_rvecs(debug,0,"RELAX: pos[Try] ",pos[Try] + start,homenr);
960 /* Try the new positions */
961 do_force(fplog,cr,inputrec,1,nrnb,wcycle,
962 top,mtop,groups,state->box,pos[Try],&state->hist,
963 force[Try],force_vir,
964 md,enerd,fcd,state->lambda,graph,
965 fr,vsite,mu_tot,t,fp_field,NULL,bBornRadii,
969 pr_rvecs(debug,0,"RELAX: force[Min]",force[Min] + start,homenr);
970 pr_rvecs(debug,0,"RELAX: force[Try]",force[Try] + start,homenr);
974 init_adir(fplog,shfc,
975 constr,idef,inputrec,cr,dd_ac1,mdstep,md,start,end,
976 x_old-start,state->x,pos[Try],force[Try],acc_dir-start,
977 state->box,state->lambda,&dum,nrnb);
979 for(i=start; i<end; i++)
980 sf_dir += md->massT[i]*norm2(acc_dir[i-start]);
983 Epot[Try] = enerd->term[F_EPOT];
985 df[Try]=rms_force(cr,force[Try],nshell,shell,nflexcon,&sf_dir,&Epot[Try]);
988 fprintf(debug,"df = %g %g\n",df[Min],df[Try]);
992 pr_rvecs(debug,0,"F na do_force",force[Try] + start,homenr);
994 fprintf(debug,"SHELL ITER %d\n",count);
995 dump_shells(debug,pos[Try],force[Try],ftol,nshell,shell);
999 if (bVerbose && MASTER(cr))
1000 print_epot(stdout,mdstep,count,Epot[Try],df[Try],nflexcon,sf_dir);
1002 *bConverged = (df[Try] < ftol);
1004 if ((df[Try] < df[Min])) {
1006 fprintf(debug,"Swapping Min and Try\n");
1008 /* Correct the velocities for the flexible constraints */
1009 invdt = 1/inputrec->delta_t;
1010 for(i=start; i<end; i++) {
1011 for(d=0; d<DIM; d++)
1012 state->v[i][d] += (pos[Try][i][d] - pos[Min][i][d])*invdt;
1017 decrease_step_size(nshell,shell);
1020 if (MASTER(cr) && !(*bConverged)) {
1021 /* Note that the energies and virial are incorrect when not converged */
1024 "step %s: EM did not converge in %d iterations, RMS force %.3f\n",
1025 gmx_step_str(mdstep,sbuf),number_steps,df[Min]);
1027 "step %s: EM did not converge in %d iterations, RMS force %.3f\n",
1028 gmx_step_str(mdstep,sbuf),number_steps,df[Min]);
1031 /* Copy back the coordinates and the forces */
1032 memcpy(state->x,pos[Min],nat*sizeof(state->x[0]));
1033 memcpy(f,force[Min],nat*sizeof(f[0]));