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45 #include "gmx_fatal.h"
60 #include "mtop_util.h"
61 #include "chargegroup.h"
66 atom_id shell; /* The shell id */
67 atom_id nucl1, nucl2, nucl3; /* The nuclei connected to the shell */
68 /* gmx_bool bInterCG; */ /* Coupled to nuclei outside cg? */
69 real k; /* force constant */
70 real k_1; /* 1 over force constant */
76 typedef struct gmx_shellfc {
77 int nshell_gl; /* The number of shells in the system */
78 t_shell *shell_gl; /* All the shells (for DD only) */
79 int *shell_index_gl; /* Global shell index (for DD only) */
80 gmx_bool bInterCG; /* Are there inter charge-group shells? */
81 int nshell; /* The number of local shells */
82 t_shell *shell; /* The local shells */
83 int shell_nalloc; /* The allocation size of shell */
84 gmx_bool bPredict; /* Predict shell positions */
85 gmx_bool bRequireInit; /* Require initialization of shell positions */
86 int nflexcon; /* The number of flexible constraints */
87 rvec *x[2]; /* Array for iterative minimization */
88 rvec *f[2]; /* Array for iterative minimization */
89 int x_nalloc; /* The allocation size of x and f */
90 rvec *acc_dir; /* Acceleration direction for flexcon */
91 rvec *x_old; /* Old coordinates for flexcon */
92 int flex_nalloc; /* The allocation size of acc_dir and x_old */
93 rvec *adir_xnold; /* Work space for init_adir */
94 rvec *adir_xnew; /* Work space for init_adir */
95 int adir_nalloc; /* Work space for init_adir */
99 static void pr_shell(FILE *fplog, int ns, t_shell s[])
103 fprintf(fplog, "SHELL DATA\n");
104 fprintf(fplog, "%5s %8s %5s %5s %5s\n",
105 "Shell", "Force k", "Nucl1", "Nucl2", "Nucl3");
106 for (i = 0; (i < ns); i++)
108 fprintf(fplog, "%5d %8.3f %5d", s[i].shell, 1.0/s[i].k_1, s[i].nucl1);
111 fprintf(fplog, " %5d\n", s[i].nucl2);
113 else if (s[i].nnucl == 3)
115 fprintf(fplog, " %5d %5d\n", s[i].nucl2, s[i].nucl3);
119 fprintf(fplog, "\n");
124 static void predict_shells(FILE *fplog, rvec x[], rvec v[], real dt,
126 real mass[], gmx_mtop_t *mtop, gmx_bool bInit)
128 int i, m, s1, n1, n2, n3;
129 real dt_1, dt_2, dt_3, fudge, tm, m1, m2, m3;
131 gmx_mtop_atomlookup_t alook = NULL;
136 alook = gmx_mtop_atomlookup_init(mtop);
139 /* We introduce a fudge factor for performance reasons: with this choice
140 * the initial force on the shells is about a factor of two lower than
149 fprintf(fplog, "RELAX: Using prediction for initial shell placement\n");
160 for (i = 0; (i < ns); i++)
171 for (m = 0; (m < DIM); m++)
173 x[s1][m] += ptr[n1][m]*dt_1;
186 /* Not the correct masses with FE, but it is just a prediction... */
191 for (m = 0; (m < DIM); m++)
193 x[s1][m] += (m1*ptr[n1][m]+m2*ptr[n2][m])*tm;
208 /* Not the correct masses with FE, but it is just a prediction... */
209 gmx_mtop_atomnr_to_atom(alook, n1, &atom);
211 gmx_mtop_atomnr_to_atom(alook, n2, &atom);
213 gmx_mtop_atomnr_to_atom(alook, n3, &atom);
216 tm = dt_1/(m1+m2+m3);
217 for (m = 0; (m < DIM); m++)
219 x[s1][m] += (m1*ptr[n1][m]+m2*ptr[n2][m]+m3*ptr[n3][m])*tm;
223 gmx_fatal(FARGS, "Shell %d has %d nuclei!", i, s[i].nnucl);
229 gmx_mtop_atomlookup_destroy(alook);
233 gmx_shellfc_t init_shell_flexcon(FILE *fplog,
234 gmx_bool bCutoffSchemeIsVerlet,
235 gmx_mtop_t *mtop, int nflexcon,
238 struct gmx_shellfc *shfc;
240 int *shell_index = NULL, *at2cg;
242 int n[eptNR], ns, nshell, nsi;
243 int i, j, nmol, type, mb, mt, a_offset, cg, mol, ftype, nra;
245 int aS, aN = 0; /* Shell and nucleus */
246 int bondtypes[] = { F_BONDS, F_HARMONIC, F_CUBICBONDS, F_POLARIZATION, F_ANHARM_POL, F_WATER_POL };
247 #define NBT asize(bondtypes)
249 gmx_mtop_atomloop_block_t aloopb;
250 gmx_mtop_atomloop_all_t aloop;
251 gmx_ffparams_t *ffparams;
252 gmx_molblock_t *molb;
256 /* Count number of shells, and find their indices */
257 for (i = 0; (i < eptNR); i++)
262 aloopb = gmx_mtop_atomloop_block_init(mtop);
263 while (gmx_mtop_atomloop_block_next(aloopb, &atom, &nmol))
265 n[atom->ptype] += nmol;
270 /* Print the number of each particle type */
271 for (i = 0; (i < eptNR); i++)
275 fprintf(fplog, "There are: %d %ss\n", n[i], ptype_str[i]);
280 nshell = n[eptShell];
282 if (nshell == 0 && nflexcon == 0)
284 /* We're not doing shells or flexible constraints */
288 if (bCutoffSchemeIsVerlet)
290 gmx_fatal(FARGS, "The shell code does not work with the Verlet cut-off scheme.\n");
294 shfc->nflexcon = nflexcon;
301 /* We have shells: fill the shell data structure */
303 /* Global system sized array, this should be avoided */
304 snew(shell_index, mtop->natoms);
306 aloop = gmx_mtop_atomloop_all_init(mtop);
308 while (gmx_mtop_atomloop_all_next(aloop, &i, &atom))
310 if (atom->ptype == eptShell)
312 shell_index[i] = nshell++;
318 /* Initiate the shell structures */
319 for (i = 0; (i < nshell); i++)
321 shell[i].shell = NO_ATID;
323 shell[i].nucl1 = NO_ATID;
324 shell[i].nucl2 = NO_ATID;
325 shell[i].nucl3 = NO_ATID;
326 /* shell[i].bInterCG=FALSE; */
331 ffparams = &mtop->ffparams;
333 /* Now fill the structures */
334 shfc->bInterCG = FALSE;
337 for (mb = 0; mb < mtop->nmolblock; mb++)
339 molb = &mtop->molblock[mb];
340 molt = &mtop->moltype[molb->type];
343 snew(at2cg, molt->atoms.nr);
344 for (cg = 0; cg < cgs->nr; cg++)
346 for (i = cgs->index[cg]; i < cgs->index[cg+1]; i++)
352 atom = molt->atoms.atom;
353 for (mol = 0; mol < molb->nmol; mol++)
355 for (j = 0; (j < NBT); j++)
357 ia = molt->ilist[bondtypes[j]].iatoms;
358 for (i = 0; (i < molt->ilist[bondtypes[j]].nr); )
361 ftype = ffparams->functype[type];
362 nra = interaction_function[ftype].nratoms;
364 /* Check whether we have a bond with a shell */
367 switch (bondtypes[j])
374 if (atom[ia[1]].ptype == eptShell)
379 else if (atom[ia[2]].ptype == eptShell)
386 aN = ia[4]; /* Dummy */
387 aS = ia[5]; /* Shell */
390 gmx_fatal(FARGS, "Death Horror: %s, %d", __FILE__, __LINE__);
397 /* Check whether one of the particles is a shell... */
398 nsi = shell_index[a_offset+aS];
399 if ((nsi < 0) || (nsi >= nshell))
401 gmx_fatal(FARGS, "nsi is %d should be within 0 - %d. aS = %d",
404 if (shell[nsi].shell == NO_ATID)
406 shell[nsi].shell = a_offset + aS;
409 else if (shell[nsi].shell != a_offset+aS)
411 gmx_fatal(FARGS, "Weird stuff in %s, %d", __FILE__, __LINE__);
414 if (shell[nsi].nucl1 == NO_ATID)
416 shell[nsi].nucl1 = a_offset + aN;
418 else if (shell[nsi].nucl2 == NO_ATID)
420 shell[nsi].nucl2 = a_offset + aN;
422 else if (shell[nsi].nucl3 == NO_ATID)
424 shell[nsi].nucl3 = a_offset + aN;
430 pr_shell(fplog, ns, shell);
432 gmx_fatal(FARGS, "Can not handle more than three bonds per shell\n");
434 if (at2cg[aS] != at2cg[aN])
436 /* shell[nsi].bInterCG = TRUE; */
437 shfc->bInterCG = TRUE;
440 switch (bondtypes[j])
444 shell[nsi].k += ffparams->iparams[type].harmonic.krA;
447 shell[nsi].k += ffparams->iparams[type].cubic.kb;
451 if (!gmx_within_tol(qS, atom[aS].qB, GMX_REAL_EPS*10))
453 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);
455 shell[nsi].k += sqr(qS)*ONE_4PI_EPS0/
456 ffparams->iparams[type].polarize.alpha;
459 if (!gmx_within_tol(qS, atom[aS].qB, GMX_REAL_EPS*10))
461 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);
463 alpha = (ffparams->iparams[type].wpol.al_x+
464 ffparams->iparams[type].wpol.al_y+
465 ffparams->iparams[type].wpol.al_z)/3.0;
466 shell[nsi].k += sqr(qS)*ONE_4PI_EPS0/alpha;
469 gmx_fatal(FARGS, "Death Horror: %s, %d", __FILE__, __LINE__);
477 a_offset += molt->atoms.nr;
479 /* Done with this molecule type */
483 /* Verify whether it's all correct */
486 gmx_fatal(FARGS, "Something weird with shells. They may not be bonded to something");
489 for (i = 0; (i < ns); i++)
491 shell[i].k_1 = 1.0/shell[i].k;
496 pr_shell(debug, ns, shell);
500 shfc->nshell_gl = ns;
501 shfc->shell_gl = shell;
502 shfc->shell_index_gl = shell_index;
504 shfc->bPredict = (getenv("GMX_NOPREDICT") == NULL);
505 shfc->bRequireInit = FALSE;
510 fprintf(fplog, "\nWill never predict shell positions\n");
515 shfc->bRequireInit = (getenv("GMX_REQUIRE_SHELL_INIT") != NULL);
516 if (shfc->bRequireInit && fplog)
518 fprintf(fplog, "\nWill always initiate shell positions\n");
526 predict_shells(fplog, x, NULL, 0, shfc->nshell_gl, shfc->shell_gl,
534 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");
536 shfc->bPredict = FALSE;
543 void make_local_shells(t_commrec *cr, t_mdatoms *md,
544 struct gmx_shellfc *shfc)
547 int a0, a1, *ind, nshell, i;
548 gmx_domdec_t *dd = NULL;
552 if (DOMAINDECOMP(cr))
560 pd_at_range(cr, &a0, &a1);
565 /* Single node: we need all shells, just copy the pointer */
566 shfc->nshell = shfc->nshell_gl;
567 shfc->shell = shfc->shell_gl;
572 ind = shfc->shell_index_gl;
576 for (i = a0; i < a1; i++)
578 if (md->ptype[i] == eptShell)
580 if (nshell+1 > shfc->shell_nalloc)
582 shfc->shell_nalloc = over_alloc_dd(nshell+1);
583 srenew(shell, shfc->shell_nalloc);
587 shell[nshell] = shfc->shell_gl[ind[dd->gatindex[i]]];
591 shell[nshell] = shfc->shell_gl[ind[i]];
593 /* With inter-cg shells we can no do shell prediction,
594 * so we do not need the nuclei numbers.
598 shell[nshell].nucl1 = i + shell[nshell].nucl1 - shell[nshell].shell;
599 if (shell[nshell].nnucl > 1)
601 shell[nshell].nucl2 = i + shell[nshell].nucl2 - shell[nshell].shell;
603 if (shell[nshell].nnucl > 2)
605 shell[nshell].nucl3 = i + shell[nshell].nucl3 - shell[nshell].shell;
608 shell[nshell].shell = i;
613 shfc->nshell = nshell;
617 static void do_1pos(rvec xnew, rvec xold, rvec f, real step)
635 static void do_1pos3(rvec xnew, rvec xold, rvec f, rvec step)
653 static void directional_sd(FILE *log, rvec xold[], rvec xnew[], rvec acc_dir[],
654 int start, int homenr, real step)
658 for (i = start; i < homenr; i++)
660 do_1pos(xnew[i], xold[i], acc_dir[i], step);
664 static void shell_pos_sd(FILE *log, rvec xcur[], rvec xnew[], rvec f[],
665 int ns, t_shell s[], int count)
667 const real step_scale_min = 0.8,
668 step_scale_increment = 0.2,
669 step_scale_max = 1.2,
670 step_scale_multiple = (step_scale_max - step_scale_min) / step_scale_increment;
674 real step_min, step_max;
679 for (i = 0; (i < ns); i++)
684 for (d = 0; d < DIM; d++)
686 s[i].step[d] = s[i].k_1;
688 step_min = min(step_min, s[i].step[d]);
689 step_max = max(step_max, s[i].step[d]);
695 for (d = 0; d < DIM; d++)
697 dx = xcur[shell][d] - s[i].xold[d];
698 df = f[shell][d] - s[i].fold[d];
699 /* -dx/df gets used to generate an interpolated value, but would
700 * cause a NaN if df were binary-equal to zero. Values close to
701 * zero won't cause problems (because of the min() and max()), so
702 * just testing for binary inequality is OK. */
706 /* Scale the step size by a factor interpolated from
707 * step_scale_min to step_scale_max, as k_est goes from 0 to
708 * step_scale_multiple * s[i].step[d] */
710 step_scale_min * s[i].step[d] +
711 step_scale_increment * min(step_scale_multiple * s[i].step[d], max(k_est, 0));
716 if (gmx_numzero(dx)) /* 0 == dx */
718 /* Likely this will never happen, but if it does just
719 * don't scale the step. */
723 s[i].step[d] *= step_scale_max;
727 step_min = min(step_min, s[i].step[d]);
728 step_max = max(step_max, s[i].step[d]);
732 copy_rvec(xcur[shell], s[i].xold);
733 copy_rvec(f[shell], s[i].fold);
735 do_1pos3(xnew[shell], xcur[shell], f[shell], s[i].step);
739 fprintf(debug, "shell[%d] = %d\n", i, shell);
740 pr_rvec(debug, 0, "fshell", f[shell], DIM, TRUE);
741 pr_rvec(debug, 0, "xold", xcur[shell], DIM, TRUE);
742 pr_rvec(debug, 0, "step", s[i].step, DIM, TRUE);
743 pr_rvec(debug, 0, "xnew", xnew[shell], DIM, TRUE);
747 printf("step %.3e %.3e\n", step_min, step_max);
751 static void decrease_step_size(int nshell, t_shell s[])
755 for (i = 0; i < nshell; i++)
757 svmul(0.8, s[i].step, s[i].step);
761 static void print_epot(FILE *fp, gmx_large_int_t mdstep, int count, real epot, real df,
762 int ndir, real sf_dir)
766 fprintf(fp, "MDStep=%5s/%2d EPot: %12.8e, rmsF: %6.2e",
767 gmx_step_str(mdstep, buf), count, epot, df);
770 fprintf(fp, ", dir. rmsF: %6.2e\n", sqrt(sf_dir/ndir));
779 static real rms_force(t_commrec *cr, rvec f[], int ns, t_shell s[],
780 int ndir, real *sf_dir, real *Epot)
786 for (i = 0; i < ns; i++)
789 buf[0] += norm2(f[shell]);
798 gmx_sumd(4, buf, cr);
799 ntot = (int)(buf[1] + 0.5);
805 return (ntot ? sqrt(buf[0]/ntot) : 0);
808 static void check_pbc(FILE *fp, rvec x[], int shell)
813 for (m = 0; (m < DIM); m++)
815 if (fabs(x[shell][m]-x[now][m]) > 0.3)
817 pr_rvecs(fp, 0, "SHELL-X", x+now, 5);
823 static void dump_shells(FILE *fp, rvec x[], rvec f[], real ftol, int ns, t_shell s[])
830 for (i = 0; (i < ns); i++)
833 ff2 = iprod(f[shell], f[shell]);
836 fprintf(fp, "SHELL %5d, force %10.5f %10.5f %10.5f, |f| %10.5f\n",
837 shell, f[shell][XX], f[shell][YY], f[shell][ZZ], sqrt(ff2));
839 check_pbc(fp, x, shell);
843 static void init_adir(FILE *log, gmx_shellfc_t shfc,
844 gmx_constr_t constr, t_idef *idef, t_inputrec *ir,
845 t_commrec *cr, int dd_ac1,
846 gmx_large_int_t step, t_mdatoms *md, int start, int end,
847 rvec *x_old, rvec *x_init, rvec *x,
848 rvec *f, rvec *acc_dir,
849 gmx_bool bMolPBC, matrix box,
850 real *lambda, real *dvdlambda, t_nrnb *nrnb)
857 unsigned short *ptype;
860 if (DOMAINDECOMP(cr))
868 if (n > shfc->adir_nalloc)
870 shfc->adir_nalloc = over_alloc_dd(n);
871 srenew(shfc->adir_xnold, shfc->adir_nalloc);
872 srenew(shfc->adir_xnew, shfc->adir_nalloc);
874 xnold = shfc->adir_xnold;
875 xnew = shfc->adir_xnew;
881 /* Does NOT work with freeze or acceleration groups (yet) */
882 for (n = start; n < end; n++)
884 w_dt = md->invmass[n]*dt;
886 for (d = 0; d < DIM; d++)
888 if ((ptype[n] != eptVSite) && (ptype[n] != eptShell))
890 xnold[n-start][d] = x[n][d] - (x_init[n][d] - x_old[n][d]);
891 xnew[n-start][d] = 2*x[n][d] - x_old[n][d] + f[n][d]*w_dt*dt;
895 xnold[n-start][d] = x[n][d];
896 xnew[n-start][d] = x[n][d];
900 constrain(log, FALSE, FALSE, constr, idef, ir, NULL, cr, step, 0, md,
901 x, xnold-start, NULL, bMolPBC, box,
902 lambda[efptBONDED], &(dvdlambda[efptBONDED]),
903 NULL, NULL, nrnb, econqCoord, FALSE, 0, 0);
904 constrain(log, FALSE, FALSE, constr, idef, ir, NULL, cr, step, 0, md,
905 x, xnew-start, NULL, bMolPBC, box,
906 lambda[efptBONDED], &(dvdlambda[efptBONDED]),
907 NULL, NULL, nrnb, econqCoord, FALSE, 0, 0);
909 for (n = start; n < end; n++)
911 for (d = 0; d < DIM; d++)
914 -(2*x[n][d]-xnold[n-start][d]-xnew[n-start][d])/sqr(dt)
915 - f[n][d]*md->invmass[n];
917 clear_rvec(acc_dir[n]);
920 /* Project the acceleration on the old bond directions */
921 constrain(log, FALSE, FALSE, constr, idef, ir, NULL, cr, step, 0, md,
922 x_old, xnew-start, acc_dir, bMolPBC, box,
923 lambda[efptBONDED], &(dvdlambda[efptBONDED]),
924 NULL, NULL, nrnb, econqDeriv_FlexCon, FALSE, 0, 0);
927 int relax_shell_flexcon(FILE *fplog, t_commrec *cr, gmx_bool bVerbose,
928 gmx_large_int_t mdstep, t_inputrec *inputrec,
929 gmx_bool bDoNS, int force_flags,
934 gmx_enerdata_t *enerd, t_fcdata *fcd,
935 t_state *state, rvec f[],
938 t_nrnb *nrnb, gmx_wallcycle_t wcycle,
940 gmx_groups_t *groups,
941 struct gmx_shellfc *shfc,
944 double t, rvec mu_tot,
945 int natoms, gmx_bool *bConverged,
952 rvec *pos[2], *force[2], *acc_dir = NULL, *x_old = NULL;
956 real ftol, xiH, xiS, dum = 0;
958 gmx_bool bCont, bInit;
959 int nat, dd_ac0, dd_ac1 = 0, i;
960 int start = md->start, homenr = md->homenr, end = start+homenr, cg0, cg1;
961 int nflexcon, g, number_steps, d, Min = 0, count = 0;
962 #define Try (1-Min) /* At start Try = 1 */
964 bCont = (mdstep == inputrec->init_step) && inputrec->bContinuation;
965 bInit = (mdstep == inputrec->init_step) || shfc->bRequireInit;
966 ftol = inputrec->em_tol;
967 number_steps = inputrec->niter;
968 nshell = shfc->nshell;
970 nflexcon = shfc->nflexcon;
974 if (DOMAINDECOMP(cr))
976 nat = dd_natoms_vsite(cr->dd);
979 dd_get_constraint_range(cr->dd, &dd_ac0, &dd_ac1);
980 nat = max(nat, dd_ac1);
988 if (nat > shfc->x_nalloc)
990 /* Allocate local arrays */
991 shfc->x_nalloc = over_alloc_dd(nat);
992 for (i = 0; (i < 2); i++)
994 srenew(shfc->x[i], shfc->x_nalloc);
995 srenew(shfc->f[i], shfc->x_nalloc);
998 for (i = 0; (i < 2); i++)
1000 pos[i] = shfc->x[i];
1001 force[i] = shfc->f[i];
1004 /* With particle decomposition this code only works
1005 * when all particles involved with each shell are in the same cg.
1008 if (bDoNS && inputrec->ePBC != epbcNONE && !DOMAINDECOMP(cr))
1010 /* This is the only time where the coordinates are used
1011 * before do_force is called, which normally puts all
1012 * charge groups in the box.
1016 pd_cg_range(cr, &cg0, &cg1);
1023 put_charge_groups_in_box(fplog, cg0, cg1, fr->ePBC, state->box,
1024 &(top->cgs), state->x, fr->cg_cm);
1027 mk_mshift(fplog, graph, fr->ePBC, state->box, state->x);
1031 /* After this all coordinate arrays will contain whole molecules */
1034 shift_self(graph, state->box, state->x);
1039 if (nat > shfc->flex_nalloc)
1041 shfc->flex_nalloc = over_alloc_dd(nat);
1042 srenew(shfc->acc_dir, shfc->flex_nalloc);
1043 srenew(shfc->x_old, shfc->flex_nalloc);
1045 acc_dir = shfc->acc_dir;
1046 x_old = shfc->x_old;
1047 for (i = 0; i < homenr; i++)
1049 for (d = 0; d < DIM; d++)
1052 state->x[start+i][d] - state->v[start+i][d]*inputrec->delta_t;
1057 /* Do a prediction of the shell positions */
1058 if (shfc->bPredict && !bCont)
1060 predict_shells(fplog, state->x, state->v, inputrec->delta_t, nshell, shell,
1061 md->massT, NULL, bInit);
1064 /* do_force expected the charge groups to be in the box */
1067 unshift_self(graph, state->box, state->x);
1070 /* Calculate the forces first time around */
1073 pr_rvecs(debug, 0, "x b4 do_force", state->x + start, homenr);
1075 do_force(fplog, cr, inputrec, mdstep, nrnb, wcycle, top, mtop, groups,
1076 state->box, state->x, &state->hist,
1077 force[Min], force_vir, md, enerd, fcd,
1078 state->lambda, graph,
1079 fr, vsite, mu_tot, t, fp_field, NULL, bBornRadii,
1080 (bDoNS ? GMX_FORCE_NS : 0) | force_flags);
1085 init_adir(fplog, shfc,
1086 constr, idef, inputrec, cr, dd_ac1, mdstep, md, start, end,
1087 shfc->x_old-start, state->x, state->x, force[Min],
1088 shfc->acc_dir-start,
1089 fr->bMolPBC, state->box, state->lambda, &dum, nrnb);
1091 for (i = start; i < end; i++)
1093 sf_dir += md->massT[i]*norm2(shfc->acc_dir[i-start]);
1097 Epot[Min] = enerd->term[F_EPOT];
1099 df[Min] = rms_force(cr, shfc->f[Min], nshell, shell, nflexcon, &sf_dir, &Epot[Min]);
1103 fprintf(debug, "df = %g %g\n", df[Min], df[Try]);
1108 pr_rvecs(debug, 0, "force0", force[Min], md->nr);
1111 if (nshell+nflexcon > 0)
1113 /* Copy x to pos[Min] & pos[Try]: during minimization only the
1114 * shell positions are updated, therefore the other particles must
1117 memcpy(pos[Min], state->x, nat*sizeof(state->x[0]));
1118 memcpy(pos[Try], state->x, nat*sizeof(state->x[0]));
1121 if (bVerbose && MASTER(cr))
1123 print_epot(stdout, mdstep, 0, Epot[Min], df[Min], nflexcon, sf_dir);
1128 fprintf(debug, "%17s: %14.10e\n",
1129 interaction_function[F_EKIN].longname, enerd->term[F_EKIN]);
1130 fprintf(debug, "%17s: %14.10e\n",
1131 interaction_function[F_EPOT].longname, enerd->term[F_EPOT]);
1132 fprintf(debug, "%17s: %14.10e\n",
1133 interaction_function[F_ETOT].longname, enerd->term[F_ETOT]);
1134 fprintf(debug, "SHELLSTEP %s\n", gmx_step_str(mdstep, sbuf));
1137 /* First check whether we should do shells, or whether the force is
1138 * low enough even without minimization.
1140 *bConverged = (df[Min] < ftol);
1142 for (count = 1; (!(*bConverged) && (count < number_steps)); count++)
1146 construct_vsites(fplog, vsite, pos[Min], nrnb, inputrec->delta_t, state->v,
1147 idef->iparams, idef->il,
1148 fr->ePBC, fr->bMolPBC, graph, cr, state->box);
1153 init_adir(fplog, shfc,
1154 constr, idef, inputrec, cr, dd_ac1, mdstep, md, start, end,
1155 x_old-start, state->x, pos[Min], force[Min], acc_dir-start,
1156 fr->bMolPBC, state->box, state->lambda, &dum, nrnb);
1158 directional_sd(fplog, pos[Min], pos[Try], acc_dir-start, start, end,
1162 /* New positions, Steepest descent */
1163 shell_pos_sd(fplog, pos[Min], pos[Try], force[Min], nshell, shell, count);
1165 /* do_force expected the charge groups to be in the box */
1168 unshift_self(graph, state->box, pos[Try]);
1173 pr_rvecs(debug, 0, "RELAX: pos[Min] ", pos[Min] + start, homenr);
1174 pr_rvecs(debug, 0, "RELAX: pos[Try] ", pos[Try] + start, homenr);
1176 /* Try the new positions */
1177 do_force(fplog, cr, inputrec, 1, nrnb, wcycle,
1178 top, mtop, groups, state->box, pos[Try], &state->hist,
1179 force[Try], force_vir,
1180 md, enerd, fcd, state->lambda, graph,
1181 fr, vsite, mu_tot, t, fp_field, NULL, bBornRadii,
1186 pr_rvecs(debug, 0, "RELAX: force[Min]", force[Min] + start, homenr);
1187 pr_rvecs(debug, 0, "RELAX: force[Try]", force[Try] + start, homenr);
1192 init_adir(fplog, shfc,
1193 constr, idef, inputrec, cr, dd_ac1, mdstep, md, start, end,
1194 x_old-start, state->x, pos[Try], force[Try], acc_dir-start,
1195 fr->bMolPBC, state->box, state->lambda, &dum, nrnb);
1197 for (i = start; i < end; i++)
1199 sf_dir += md->massT[i]*norm2(acc_dir[i-start]);
1203 Epot[Try] = enerd->term[F_EPOT];
1205 df[Try] = rms_force(cr, force[Try], nshell, shell, nflexcon, &sf_dir, &Epot[Try]);
1209 fprintf(debug, "df = %g %g\n", df[Min], df[Try]);
1216 pr_rvecs(debug, 0, "F na do_force", force[Try] + start, homenr);
1220 fprintf(debug, "SHELL ITER %d\n", count);
1221 dump_shells(debug, pos[Try], force[Try], ftol, nshell, shell);
1225 if (bVerbose && MASTER(cr))
1227 print_epot(stdout, mdstep, count, Epot[Try], df[Try], nflexcon, sf_dir);
1230 *bConverged = (df[Try] < ftol);
1232 if ((df[Try] < df[Min]))
1236 fprintf(debug, "Swapping Min and Try\n");
1240 /* Correct the velocities for the flexible constraints */
1241 invdt = 1/inputrec->delta_t;
1242 for (i = start; i < end; i++)
1244 for (d = 0; d < DIM; d++)
1246 state->v[i][d] += (pos[Try][i][d] - pos[Min][i][d])*invdt;
1254 decrease_step_size(nshell, shell);
1257 if (MASTER(cr) && !(*bConverged))
1259 /* Note that the energies and virial are incorrect when not converged */
1263 "step %s: EM did not converge in %d iterations, RMS force %.3f\n",
1264 gmx_step_str(mdstep, sbuf), number_steps, df[Min]);
1267 "step %s: EM did not converge in %d iterations, RMS force %.3f\n",
1268 gmx_step_str(mdstep, sbuf), number_steps, df[Min]);
1271 /* Copy back the coordinates and the forces */
1272 memcpy(state->x, pos[Min], nat*sizeof(state->x[0]));
1273 memcpy(f, force[Min], nat*sizeof(f[0]));