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44 #include "gmx_fatal.h"
57 #include "mtop_util.h"
58 #include "chargegroup.h"
64 atom_id shell; /* The shell id */
65 atom_id nucl1, nucl2, nucl3; /* The nuclei connected to the shell */
66 /* gmx_bool bInterCG; */ /* Coupled to nuclei outside cg? */
67 real k; /* force constant */
68 real k_1; /* 1 over force constant */
74 typedef struct gmx_shellfc {
75 int nshell_gl; /* The number of shells in the system */
76 t_shell *shell_gl; /* All the shells (for DD only) */
77 int *shell_index_gl; /* Global shell index (for DD only) */
78 gmx_bool bInterCG; /* Are there inter charge-group shells? */
79 int nshell; /* The number of local shells */
80 t_shell *shell; /* The local shells */
81 int shell_nalloc; /* The allocation size of shell */
82 gmx_bool bPredict; /* Predict shell positions */
83 gmx_bool bRequireInit; /* Require initialization of shell positions */
84 int nflexcon; /* The number of flexible constraints */
85 rvec *x[2]; /* Array for iterative minimization */
86 rvec *f[2]; /* Array for iterative minimization */
87 int x_nalloc; /* The allocation size of x and f */
88 rvec *acc_dir; /* Acceleration direction for flexcon */
89 rvec *x_old; /* Old coordinates for flexcon */
90 int flex_nalloc; /* The allocation size of acc_dir and x_old */
91 rvec *adir_xnold; /* Work space for init_adir */
92 rvec *adir_xnew; /* Work space for init_adir */
93 int adir_nalloc; /* Work space for init_adir */
97 static void pr_shell(FILE *fplog, int ns, t_shell s[])
101 fprintf(fplog, "SHELL DATA\n");
102 fprintf(fplog, "%5s %8s %5s %5s %5s\n",
103 "Shell", "Force k", "Nucl1", "Nucl2", "Nucl3");
104 for (i = 0; (i < ns); i++)
106 fprintf(fplog, "%5d %8.3f %5d", s[i].shell, 1.0/s[i].k_1, s[i].nucl1);
109 fprintf(fplog, " %5d\n", s[i].nucl2);
111 else if (s[i].nnucl == 3)
113 fprintf(fplog, " %5d %5d\n", s[i].nucl2, s[i].nucl3);
117 fprintf(fplog, "\n");
122 static void predict_shells(FILE *fplog, rvec x[], rvec v[], real dt,
124 real mass[], gmx_mtop_t *mtop, gmx_bool bInit)
126 int i, m, s1, n1, n2, n3;
127 real dt_1, dt_2, dt_3, fudge, tm, m1, m2, m3;
129 gmx_mtop_atomlookup_t alook = NULL;
134 alook = gmx_mtop_atomlookup_init(mtop);
137 /* We introduce a fudge factor for performance reasons: with this choice
138 * the initial force on the shells is about a factor of two lower than
147 fprintf(fplog, "RELAX: Using prediction for initial shell placement\n");
158 for (i = 0; (i < ns); i++)
169 for (m = 0; (m < DIM); m++)
171 x[s1][m] += ptr[n1][m]*dt_1;
184 /* Not the correct masses with FE, but it is just a prediction... */
189 for (m = 0; (m < DIM); m++)
191 x[s1][m] += (m1*ptr[n1][m]+m2*ptr[n2][m])*tm;
206 /* Not the correct masses with FE, but it is just a prediction... */
207 gmx_mtop_atomnr_to_atom(alook, n1, &atom);
209 gmx_mtop_atomnr_to_atom(alook, n2, &atom);
211 gmx_mtop_atomnr_to_atom(alook, n3, &atom);
214 tm = dt_1/(m1+m2+m3);
215 for (m = 0; (m < DIM); m++)
217 x[s1][m] += (m1*ptr[n1][m]+m2*ptr[n2][m]+m3*ptr[n3][m])*tm;
221 gmx_fatal(FARGS, "Shell %d has %d nuclei!", i, s[i].nnucl);
227 gmx_mtop_atomlookup_destroy(alook);
231 gmx_shellfc_t init_shell_flexcon(FILE *fplog,
232 gmx_bool bCutoffSchemeIsVerlet,
233 gmx_mtop_t *mtop, int nflexcon,
236 struct gmx_shellfc *shfc;
238 int *shell_index = NULL, *at2cg;
240 int n[eptNR], ns, nshell, nsi;
241 int i, j, nmol, type, mb, mt, a_offset, cg, mol, ftype, nra;
243 int aS, aN = 0; /* Shell and nucleus */
244 int bondtypes[] = { F_BONDS, F_HARMONIC, F_CUBICBONDS, F_POLARIZATION, F_ANHARM_POL, F_WATER_POL };
245 #define NBT asize(bondtypes)
247 gmx_mtop_atomloop_block_t aloopb;
248 gmx_mtop_atomloop_all_t aloop;
249 gmx_ffparams_t *ffparams;
250 gmx_molblock_t *molb;
254 /* Count number of shells, and find their indices */
255 for (i = 0; (i < eptNR); i++)
260 aloopb = gmx_mtop_atomloop_block_init(mtop);
261 while (gmx_mtop_atomloop_block_next(aloopb, &atom, &nmol))
263 n[atom->ptype] += nmol;
268 /* Print the number of each particle type */
269 for (i = 0; (i < eptNR); i++)
273 fprintf(fplog, "There are: %d %ss\n", n[i], ptype_str[i]);
278 nshell = n[eptShell];
280 if (nshell == 0 && nflexcon == 0)
282 /* We're not doing shells or flexible constraints */
286 if (bCutoffSchemeIsVerlet)
288 gmx_fatal(FARGS, "The shell code does not work with the Verlet cut-off scheme.\n");
292 shfc->nflexcon = nflexcon;
299 /* We have shells: fill the shell data structure */
301 /* Global system sized array, this should be avoided */
302 snew(shell_index, mtop->natoms);
304 aloop = gmx_mtop_atomloop_all_init(mtop);
306 while (gmx_mtop_atomloop_all_next(aloop, &i, &atom))
308 if (atom->ptype == eptShell)
310 shell_index[i] = nshell++;
316 /* Initiate the shell structures */
317 for (i = 0; (i < nshell); i++)
319 shell[i].shell = NO_ATID;
321 shell[i].nucl1 = NO_ATID;
322 shell[i].nucl2 = NO_ATID;
323 shell[i].nucl3 = NO_ATID;
324 /* shell[i].bInterCG=FALSE; */
329 ffparams = &mtop->ffparams;
331 /* Now fill the structures */
332 shfc->bInterCG = FALSE;
335 for (mb = 0; mb < mtop->nmolblock; mb++)
337 molb = &mtop->molblock[mb];
338 molt = &mtop->moltype[molb->type];
341 snew(at2cg, molt->atoms.nr);
342 for (cg = 0; cg < cgs->nr; cg++)
344 for (i = cgs->index[cg]; i < cgs->index[cg+1]; i++)
350 atom = molt->atoms.atom;
351 for (mol = 0; mol < molb->nmol; mol++)
353 for (j = 0; (j < NBT); j++)
355 ia = molt->ilist[bondtypes[j]].iatoms;
356 for (i = 0; (i < molt->ilist[bondtypes[j]].nr); )
359 ftype = ffparams->functype[type];
360 nra = interaction_function[ftype].nratoms;
362 /* Check whether we have a bond with a shell */
365 switch (bondtypes[j])
372 if (atom[ia[1]].ptype == eptShell)
377 else if (atom[ia[2]].ptype == eptShell)
384 aN = ia[4]; /* Dummy */
385 aS = ia[5]; /* Shell */
388 gmx_fatal(FARGS, "Death Horror: %s, %d", __FILE__, __LINE__);
395 /* Check whether one of the particles is a shell... */
396 nsi = shell_index[a_offset+aS];
397 if ((nsi < 0) || (nsi >= nshell))
399 gmx_fatal(FARGS, "nsi is %d should be within 0 - %d. aS = %d",
402 if (shell[nsi].shell == NO_ATID)
404 shell[nsi].shell = a_offset + aS;
407 else if (shell[nsi].shell != a_offset+aS)
409 gmx_fatal(FARGS, "Weird stuff in %s, %d", __FILE__, __LINE__);
412 if (shell[nsi].nucl1 == NO_ATID)
414 shell[nsi].nucl1 = a_offset + aN;
416 else if (shell[nsi].nucl2 == NO_ATID)
418 shell[nsi].nucl2 = a_offset + aN;
420 else if (shell[nsi].nucl3 == NO_ATID)
422 shell[nsi].nucl3 = a_offset + aN;
428 pr_shell(fplog, ns, shell);
430 gmx_fatal(FARGS, "Can not handle more than three bonds per shell\n");
432 if (at2cg[aS] != at2cg[aN])
434 /* shell[nsi].bInterCG = TRUE; */
435 shfc->bInterCG = TRUE;
438 switch (bondtypes[j])
442 shell[nsi].k += ffparams->iparams[type].harmonic.krA;
445 shell[nsi].k += ffparams->iparams[type].cubic.kb;
449 if (!gmx_within_tol(qS, atom[aS].qB, GMX_REAL_EPS*10))
451 gmx_fatal(FARGS, "polarize can not be used with qA(%e) != qB(%e) for atom %d of molecule block %d", qS, atom[aS].qB, aS+1, mb+1);
453 shell[nsi].k += sqr(qS)*ONE_4PI_EPS0/
454 ffparams->iparams[type].polarize.alpha;
457 if (!gmx_within_tol(qS, atom[aS].qB, GMX_REAL_EPS*10))
459 gmx_fatal(FARGS, "water_pol can not be used with qA(%e) != qB(%e) for atom %d of molecule block %d", qS, atom[aS].qB, aS+1, mb+1);
461 alpha = (ffparams->iparams[type].wpol.al_x+
462 ffparams->iparams[type].wpol.al_y+
463 ffparams->iparams[type].wpol.al_z)/3.0;
464 shell[nsi].k += sqr(qS)*ONE_4PI_EPS0/alpha;
467 gmx_fatal(FARGS, "Death Horror: %s, %d", __FILE__, __LINE__);
475 a_offset += molt->atoms.nr;
477 /* Done with this molecule type */
481 /* Verify whether it's all correct */
484 gmx_fatal(FARGS, "Something weird with shells. They may not be bonded to something");
487 for (i = 0; (i < ns); i++)
489 shell[i].k_1 = 1.0/shell[i].k;
494 pr_shell(debug, ns, shell);
498 shfc->nshell_gl = ns;
499 shfc->shell_gl = shell;
500 shfc->shell_index_gl = shell_index;
502 shfc->bPredict = (getenv("GMX_NOPREDICT") == NULL);
503 shfc->bRequireInit = FALSE;
508 fprintf(fplog, "\nWill never predict shell positions\n");
513 shfc->bRequireInit = (getenv("GMX_REQUIRE_SHELL_INIT") != NULL);
514 if (shfc->bRequireInit && fplog)
516 fprintf(fplog, "\nWill always initiate shell positions\n");
524 predict_shells(fplog, x, NULL, 0, shfc->nshell_gl, shfc->shell_gl,
532 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");
534 shfc->bPredict = FALSE;
541 void make_local_shells(t_commrec *cr, t_mdatoms *md,
542 struct gmx_shellfc *shfc)
545 int a0, a1, *ind, nshell, i;
546 gmx_domdec_t *dd = NULL;
548 if (DOMAINDECOMP(cr))
556 /* Single node: we need all shells, just copy the pointer */
557 shfc->nshell = shfc->nshell_gl;
558 shfc->shell = shfc->shell_gl;
563 ind = shfc->shell_index_gl;
567 for (i = a0; i < a1; i++)
569 if (md->ptype[i] == eptShell)
571 if (nshell+1 > shfc->shell_nalloc)
573 shfc->shell_nalloc = over_alloc_dd(nshell+1);
574 srenew(shell, shfc->shell_nalloc);
578 shell[nshell] = shfc->shell_gl[ind[dd->gatindex[i]]];
582 shell[nshell] = shfc->shell_gl[ind[i]];
585 /* With inter-cg shells we can no do shell prediction,
586 * so we do not need the nuclei numbers.
590 shell[nshell].nucl1 = i + shell[nshell].nucl1 - shell[nshell].shell;
591 if (shell[nshell].nnucl > 1)
593 shell[nshell].nucl2 = i + shell[nshell].nucl2 - shell[nshell].shell;
595 if (shell[nshell].nnucl > 2)
597 shell[nshell].nucl3 = i + shell[nshell].nucl3 - shell[nshell].shell;
600 shell[nshell].shell = i;
605 shfc->nshell = nshell;
609 static void do_1pos(rvec xnew, rvec xold, rvec f, real step)
627 static void do_1pos3(rvec xnew, rvec xold, rvec f, rvec step)
645 static void directional_sd(rvec xold[], rvec xnew[], rvec acc_dir[],
646 int start, int homenr, real step)
650 for (i = start; i < homenr; i++)
652 do_1pos(xnew[i], xold[i], acc_dir[i], step);
656 static void shell_pos_sd(rvec xcur[], rvec xnew[], rvec f[],
657 int ns, t_shell s[], int count)
659 const real step_scale_min = 0.8,
660 step_scale_increment = 0.2,
661 step_scale_max = 1.2,
662 step_scale_multiple = (step_scale_max - step_scale_min) / step_scale_increment;
666 real step_min, step_max;
671 for (i = 0; (i < ns); i++)
676 for (d = 0; d < DIM; d++)
678 s[i].step[d] = s[i].k_1;
680 step_min = min(step_min, s[i].step[d]);
681 step_max = max(step_max, s[i].step[d]);
687 for (d = 0; d < DIM; d++)
689 dx = xcur[shell][d] - s[i].xold[d];
690 df = f[shell][d] - s[i].fold[d];
691 /* -dx/df gets used to generate an interpolated value, but would
692 * cause a NaN if df were binary-equal to zero. Values close to
693 * zero won't cause problems (because of the min() and max()), so
694 * just testing for binary inequality is OK. */
698 /* Scale the step size by a factor interpolated from
699 * step_scale_min to step_scale_max, as k_est goes from 0 to
700 * step_scale_multiple * s[i].step[d] */
702 step_scale_min * s[i].step[d] +
703 step_scale_increment * min(step_scale_multiple * s[i].step[d], max(k_est, 0));
708 if (gmx_numzero(dx)) /* 0 == dx */
710 /* Likely this will never happen, but if it does just
711 * don't scale the step. */
715 s[i].step[d] *= step_scale_max;
719 step_min = min(step_min, s[i].step[d]);
720 step_max = max(step_max, s[i].step[d]);
724 copy_rvec(xcur[shell], s[i].xold);
725 copy_rvec(f[shell], s[i].fold);
727 do_1pos3(xnew[shell], xcur[shell], f[shell], s[i].step);
731 fprintf(debug, "shell[%d] = %d\n", i, shell);
732 pr_rvec(debug, 0, "fshell", f[shell], DIM, TRUE);
733 pr_rvec(debug, 0, "xold", xcur[shell], DIM, TRUE);
734 pr_rvec(debug, 0, "step", s[i].step, DIM, TRUE);
735 pr_rvec(debug, 0, "xnew", xnew[shell], DIM, TRUE);
739 printf("step %.3e %.3e\n", step_min, step_max);
743 static void decrease_step_size(int nshell, t_shell s[])
747 for (i = 0; i < nshell; i++)
749 svmul(0.8, s[i].step, s[i].step);
753 static void print_epot(FILE *fp, gmx_int64_t mdstep, int count, real epot, real df,
754 int ndir, real sf_dir)
758 fprintf(fp, "MDStep=%5s/%2d EPot: %12.8e, rmsF: %6.2e",
759 gmx_step_str(mdstep, buf), count, epot, df);
762 fprintf(fp, ", dir. rmsF: %6.2e\n", sqrt(sf_dir/ndir));
771 static real rms_force(t_commrec *cr, rvec f[], int ns, t_shell s[],
772 int ndir, real *sf_dir, real *Epot)
778 for (i = 0; i < ns; i++)
781 buf[0] += norm2(f[shell]);
790 gmx_sumd(4, buf, cr);
791 ntot = (int)(buf[1] + 0.5);
797 return (ntot ? sqrt(buf[0]/ntot) : 0);
800 static void check_pbc(FILE *fp, rvec x[], int shell)
805 for (m = 0; (m < DIM); m++)
807 if (fabs(x[shell][m]-x[now][m]) > 0.3)
809 pr_rvecs(fp, 0, "SHELL-X", x+now, 5);
815 static void dump_shells(FILE *fp, rvec x[], rvec f[], real ftol, int ns, t_shell s[])
822 for (i = 0; (i < ns); i++)
825 ff2 = iprod(f[shell], f[shell]);
828 fprintf(fp, "SHELL %5d, force %10.5f %10.5f %10.5f, |f| %10.5f\n",
829 shell, f[shell][XX], f[shell][YY], f[shell][ZZ], sqrt(ff2));
831 check_pbc(fp, x, shell);
835 static void init_adir(FILE *log, gmx_shellfc_t shfc,
836 gmx_constr_t constr, t_idef *idef, t_inputrec *ir,
837 t_commrec *cr, int dd_ac1,
838 gmx_int64_t step, t_mdatoms *md, int start, int end,
839 rvec *x_old, rvec *x_init, rvec *x,
840 rvec *f, rvec *acc_dir,
841 gmx_bool bMolPBC, matrix box,
842 real *lambda, real *dvdlambda, t_nrnb *nrnb)
849 unsigned short *ptype;
852 if (DOMAINDECOMP(cr))
860 if (n > shfc->adir_nalloc)
862 shfc->adir_nalloc = over_alloc_dd(n);
863 srenew(shfc->adir_xnold, shfc->adir_nalloc);
864 srenew(shfc->adir_xnew, shfc->adir_nalloc);
866 xnold = shfc->adir_xnold;
867 xnew = shfc->adir_xnew;
873 /* Does NOT work with freeze or acceleration groups (yet) */
874 for (n = start; n < end; n++)
876 w_dt = md->invmass[n]*dt;
878 for (d = 0; d < DIM; d++)
880 if ((ptype[n] != eptVSite) && (ptype[n] != eptShell))
882 xnold[n-start][d] = x[n][d] - (x_init[n][d] - x_old[n][d]);
883 xnew[n-start][d] = 2*x[n][d] - x_old[n][d] + f[n][d]*w_dt*dt;
887 xnold[n-start][d] = x[n][d];
888 xnew[n-start][d] = x[n][d];
892 constrain(log, FALSE, FALSE, constr, idef, ir, NULL, cr, step, 0, md,
893 x, xnold-start, NULL, bMolPBC, box,
894 lambda[efptBONDED], &(dvdlambda[efptBONDED]),
895 NULL, NULL, nrnb, econqCoord, FALSE, 0, 0);
896 constrain(log, FALSE, FALSE, constr, idef, ir, NULL, cr, step, 0, md,
897 x, xnew-start, NULL, bMolPBC, box,
898 lambda[efptBONDED], &(dvdlambda[efptBONDED]),
899 NULL, NULL, nrnb, econqCoord, FALSE, 0, 0);
901 for (n = start; n < end; n++)
903 for (d = 0; d < DIM; d++)
906 -(2*x[n][d]-xnold[n-start][d]-xnew[n-start][d])/sqr(dt)
907 - f[n][d]*md->invmass[n];
909 clear_rvec(acc_dir[n]);
912 /* Project the acceleration on the old bond directions */
913 constrain(log, FALSE, FALSE, constr, idef, ir, NULL, cr, step, 0, md,
914 x_old, xnew-start, acc_dir, bMolPBC, box,
915 lambda[efptBONDED], &(dvdlambda[efptBONDED]),
916 NULL, NULL, nrnb, econqDeriv_FlexCon, FALSE, 0, 0);
919 int relax_shell_flexcon(FILE *fplog, t_commrec *cr, gmx_bool bVerbose,
920 gmx_int64_t mdstep, t_inputrec *inputrec,
921 gmx_bool bDoNS, int force_flags,
924 gmx_enerdata_t *enerd, t_fcdata *fcd,
925 t_state *state, rvec f[],
928 t_nrnb *nrnb, gmx_wallcycle_t wcycle,
930 gmx_groups_t *groups,
931 struct gmx_shellfc *shfc,
934 double t, rvec mu_tot,
935 gmx_bool *bConverged,
942 rvec *pos[2], *force[2], *acc_dir = NULL, *x_old = NULL;
946 real ftol, xiH, xiS, dum = 0;
948 gmx_bool bCont, bInit;
949 int nat, dd_ac0, dd_ac1 = 0, i;
950 int start = 0, homenr = md->homenr, end = start+homenr, cg0, cg1;
951 int nflexcon, g, number_steps, d, Min = 0, count = 0;
952 #define Try (1-Min) /* At start Try = 1 */
954 bCont = (mdstep == inputrec->init_step) && inputrec->bContinuation;
955 bInit = (mdstep == inputrec->init_step) || shfc->bRequireInit;
956 ftol = inputrec->em_tol;
957 number_steps = inputrec->niter;
958 nshell = shfc->nshell;
960 nflexcon = shfc->nflexcon;
964 if (DOMAINDECOMP(cr))
966 nat = dd_natoms_vsite(cr->dd);
969 dd_get_constraint_range(cr->dd, &dd_ac0, &dd_ac1);
970 nat = max(nat, dd_ac1);
978 if (nat > shfc->x_nalloc)
980 /* Allocate local arrays */
981 shfc->x_nalloc = over_alloc_dd(nat);
982 for (i = 0; (i < 2); i++)
984 srenew(shfc->x[i], shfc->x_nalloc);
985 srenew(shfc->f[i], shfc->x_nalloc);
988 for (i = 0; (i < 2); i++)
991 force[i] = shfc->f[i];
994 /* When we had particle decomposition, this code only worked with
995 * PD when all particles involved with each shell were in the same
996 * charge group. Not sure if this is still relevant. */
997 if (bDoNS && inputrec->ePBC != epbcNONE && !DOMAINDECOMP(cr))
999 /* This is the only time where the coordinates are used
1000 * before do_force is called, which normally puts all
1001 * charge groups in the box.
1005 put_charge_groups_in_box(fplog, cg0, cg1, fr->ePBC, state->box,
1006 &(top->cgs), state->x, fr->cg_cm);
1009 mk_mshift(fplog, graph, fr->ePBC, state->box, state->x);
1013 /* After this all coordinate arrays will contain whole molecules */
1016 shift_self(graph, state->box, state->x);
1021 if (nat > shfc->flex_nalloc)
1023 shfc->flex_nalloc = over_alloc_dd(nat);
1024 srenew(shfc->acc_dir, shfc->flex_nalloc);
1025 srenew(shfc->x_old, shfc->flex_nalloc);
1027 acc_dir = shfc->acc_dir;
1028 x_old = shfc->x_old;
1029 for (i = 0; i < homenr; i++)
1031 for (d = 0; d < DIM; d++)
1034 state->x[start+i][d] - state->v[start+i][d]*inputrec->delta_t;
1039 /* Do a prediction of the shell positions */
1040 if (shfc->bPredict && !bCont)
1042 predict_shells(fplog, state->x, state->v, inputrec->delta_t, nshell, shell,
1043 md->massT, NULL, bInit);
1046 /* do_force expected the charge groups to be in the box */
1049 unshift_self(graph, state->box, state->x);
1052 /* Calculate the forces first time around */
1055 pr_rvecs(debug, 0, "x b4 do_force", state->x + start, homenr);
1057 do_force(fplog, cr, inputrec, mdstep, nrnb, wcycle, top, groups,
1058 state->box, state->x, &state->hist,
1059 force[Min], force_vir, md, enerd, fcd,
1060 state->lambda, graph,
1061 fr, vsite, mu_tot, t, fp_field, NULL, bBornRadii,
1062 (bDoNS ? GMX_FORCE_NS : 0) | force_flags);
1067 init_adir(fplog, shfc,
1068 constr, idef, inputrec, cr, dd_ac1, mdstep, md, start, end,
1069 shfc->x_old-start, state->x, state->x, force[Min],
1070 shfc->acc_dir-start,
1071 fr->bMolPBC, state->box, state->lambda, &dum, nrnb);
1073 for (i = start; i < end; i++)
1075 sf_dir += md->massT[i]*norm2(shfc->acc_dir[i-start]);
1079 Epot[Min] = enerd->term[F_EPOT];
1081 df[Min] = rms_force(cr, shfc->f[Min], nshell, shell, nflexcon, &sf_dir, &Epot[Min]);
1085 fprintf(debug, "df = %g %g\n", df[Min], df[Try]);
1090 pr_rvecs(debug, 0, "force0", force[Min], md->nr);
1093 if (nshell+nflexcon > 0)
1095 /* Copy x to pos[Min] & pos[Try]: during minimization only the
1096 * shell positions are updated, therefore the other particles must
1099 memcpy(pos[Min], state->x, nat*sizeof(state->x[0]));
1100 memcpy(pos[Try], state->x, nat*sizeof(state->x[0]));
1103 if (bVerbose && MASTER(cr))
1105 print_epot(stdout, mdstep, 0, Epot[Min], df[Min], nflexcon, sf_dir);
1110 fprintf(debug, "%17s: %14.10e\n",
1111 interaction_function[F_EKIN].longname, enerd->term[F_EKIN]);
1112 fprintf(debug, "%17s: %14.10e\n",
1113 interaction_function[F_EPOT].longname, enerd->term[F_EPOT]);
1114 fprintf(debug, "%17s: %14.10e\n",
1115 interaction_function[F_ETOT].longname, enerd->term[F_ETOT]);
1116 fprintf(debug, "SHELLSTEP %s\n", gmx_step_str(mdstep, sbuf));
1119 /* First check whether we should do shells, or whether the force is
1120 * low enough even without minimization.
1122 *bConverged = (df[Min] < ftol);
1124 for (count = 1; (!(*bConverged) && (count < number_steps)); count++)
1128 construct_vsites(vsite, pos[Min], inputrec->delta_t, state->v,
1129 idef->iparams, idef->il,
1130 fr->ePBC, fr->bMolPBC, cr, state->box);
1135 init_adir(fplog, shfc,
1136 constr, idef, inputrec, cr, dd_ac1, mdstep, md, start, end,
1137 x_old-start, state->x, pos[Min], force[Min], acc_dir-start,
1138 fr->bMolPBC, state->box, state->lambda, &dum, nrnb);
1140 directional_sd(pos[Min], pos[Try], acc_dir-start, start, end,
1144 /* New positions, Steepest descent */
1145 shell_pos_sd(pos[Min], pos[Try], force[Min], nshell, shell, count);
1147 /* do_force expected the charge groups to be in the box */
1150 unshift_self(graph, state->box, pos[Try]);
1155 pr_rvecs(debug, 0, "RELAX: pos[Min] ", pos[Min] + start, homenr);
1156 pr_rvecs(debug, 0, "RELAX: pos[Try] ", pos[Try] + start, homenr);
1158 /* Try the new positions */
1159 do_force(fplog, cr, inputrec, 1, nrnb, wcycle,
1160 top, groups, state->box, pos[Try], &state->hist,
1161 force[Try], force_vir,
1162 md, enerd, fcd, state->lambda, graph,
1163 fr, vsite, mu_tot, t, fp_field, NULL, bBornRadii,
1168 pr_rvecs(debug, 0, "RELAX: force[Min]", force[Min] + start, homenr);
1169 pr_rvecs(debug, 0, "RELAX: force[Try]", force[Try] + start, homenr);
1174 init_adir(fplog, shfc,
1175 constr, idef, inputrec, cr, dd_ac1, mdstep, md, start, end,
1176 x_old-start, state->x, pos[Try], force[Try], acc_dir-start,
1177 fr->bMolPBC, state->box, state->lambda, &dum, nrnb);
1179 for (i = start; i < end; i++)
1181 sf_dir += md->massT[i]*norm2(acc_dir[i-start]);
1185 Epot[Try] = enerd->term[F_EPOT];
1187 df[Try] = rms_force(cr, force[Try], nshell, shell, nflexcon, &sf_dir, &Epot[Try]);
1191 fprintf(debug, "df = %g %g\n", df[Min], df[Try]);
1198 pr_rvecs(debug, 0, "F na do_force", force[Try] + start, homenr);
1202 fprintf(debug, "SHELL ITER %d\n", count);
1203 dump_shells(debug, pos[Try], force[Try], ftol, nshell, shell);
1207 if (bVerbose && MASTER(cr))
1209 print_epot(stdout, mdstep, count, Epot[Try], df[Try], nflexcon, sf_dir);
1212 *bConverged = (df[Try] < ftol);
1214 if ((df[Try] < df[Min]))
1218 fprintf(debug, "Swapping Min and Try\n");
1222 /* Correct the velocities for the flexible constraints */
1223 invdt = 1/inputrec->delta_t;
1224 for (i = start; i < end; i++)
1226 for (d = 0; d < DIM; d++)
1228 state->v[i][d] += (pos[Try][i][d] - pos[Min][i][d])*invdt;
1236 decrease_step_size(nshell, shell);
1239 if (MASTER(cr) && !(*bConverged))
1241 /* Note that the energies and virial are incorrect when not converged */
1245 "step %s: EM did not converge in %d iterations, RMS force %.3f\n",
1246 gmx_step_str(mdstep, sbuf), number_steps, df[Min]);
1249 "step %s: EM did not converge in %d iterations, RMS force %.3f\n",
1250 gmx_step_str(mdstep, sbuf), number_steps, df[Min]);
1253 /* Copy back the coordinates and the forces */
1254 memcpy(state->x, pos[Min], nat*sizeof(state->x[0]));
1255 memcpy(f, force[Min], nat*sizeof(f[0]));