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32 * Gallium Rubidium Oxygen Manganese Argon Carbon Silicon
41 #include "gmx_fatal.h"
55 #include "mtop_util.h"
56 #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 bRequireInit; /* Require 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++)
104 fprintf(fplog, "%5d %8.3f %5d", s[i].shell, 1.0/s[i].k_1, s[i].nucl1);
107 fprintf(fplog, " %5d\n", s[i].nucl2);
109 else if (s[i].nnucl == 3)
111 fprintf(fplog, " %5d %5d\n", s[i].nucl2, s[i].nucl3);
115 fprintf(fplog, "\n");
120 static void predict_shells(FILE *fplog, rvec x[], rvec v[], real dt,
122 real mass[], gmx_mtop_t *mtop, gmx_bool bInit)
124 int i, m, s1, n1, n2, n3;
125 real dt_1, dt_2, dt_3, fudge, tm, m1, m2, m3;
127 gmx_mtop_atomlookup_t alook = NULL;
132 alook = gmx_mtop_atomlookup_init(mtop);
135 /* We introduce a fudge factor for performance reasons: with this choice
136 * the initial force on the shells is about a factor of two lower than
145 fprintf(fplog, "RELAX: Using prediction for initial shell placement\n");
156 for (i = 0; (i < ns); i++)
167 for (m = 0; (m < DIM); m++)
169 x[s1][m] += ptr[n1][m]*dt_1;
182 /* Not the correct masses with FE, but it is just a prediction... */
187 for (m = 0; (m < DIM); m++)
189 x[s1][m] += (m1*ptr[n1][m]+m2*ptr[n2][m])*tm;
204 /* Not the correct masses with FE, but it is just a prediction... */
205 gmx_mtop_atomnr_to_atom(alook, n1, &atom);
207 gmx_mtop_atomnr_to_atom(alook, n2, &atom);
209 gmx_mtop_atomnr_to_atom(alook, n3, &atom);
212 tm = dt_1/(m1+m2+m3);
213 for (m = 0; (m < DIM); m++)
215 x[s1][m] += (m1*ptr[n1][m]+m2*ptr[n2][m]+m3*ptr[n3][m])*tm;
219 gmx_fatal(FARGS, "Shell %d has %d nuclei!", i, s[i].nnucl);
225 gmx_mtop_atomlookup_destroy(alook);
229 gmx_shellfc_t init_shell_flexcon(FILE *fplog,
230 gmx_mtop_t *mtop, int nflexcon,
233 struct gmx_shellfc *shfc;
235 int *shell_index = NULL, *at2cg;
237 int n[eptNR], ns, nshell, nsi;
238 int i, j, nmol, type, mb, mt, a_offset, cg, mol, ftype, nra;
240 int aS, aN = 0; /* Shell and nucleus */
241 int bondtypes[] = { F_BONDS, F_HARMONIC, F_CUBICBONDS, F_POLARIZATION, F_ANHARM_POL, F_WATER_POL };
242 #define NBT asize(bondtypes)
244 gmx_mtop_atomloop_block_t aloopb;
245 gmx_mtop_atomloop_all_t aloop;
246 gmx_ffparams_t *ffparams;
247 gmx_molblock_t *molb;
251 /* Count number of shells, and find their indices */
252 for (i = 0; (i < eptNR); i++)
257 aloopb = gmx_mtop_atomloop_block_init(mtop);
258 while (gmx_mtop_atomloop_block_next(aloopb, &atom, &nmol))
260 n[atom->ptype] += nmol;
265 /* Print the number of each particle type */
266 for (i = 0; (i < eptNR); i++)
270 fprintf(fplog, "There are: %d %ss\n", n[i], ptype_str[i]);
275 nshell = n[eptShell];
277 if (nshell == 0 && nflexcon == 0)
283 shfc->nflexcon = nflexcon;
290 /* We have shells: fill the shell data structure */
292 /* Global system sized array, this should be avoided */
293 snew(shell_index, mtop->natoms);
295 aloop = gmx_mtop_atomloop_all_init(mtop);
297 while (gmx_mtop_atomloop_all_next(aloop, &i, &atom))
299 if (atom->ptype == eptShell)
301 shell_index[i] = nshell++;
307 /* Initiate the shell structures */
308 for (i = 0; (i < nshell); i++)
310 shell[i].shell = NO_ATID;
312 shell[i].nucl1 = NO_ATID;
313 shell[i].nucl2 = NO_ATID;
314 shell[i].nucl3 = NO_ATID;
315 /* shell[i].bInterCG=FALSE; */
320 ffparams = &mtop->ffparams;
322 /* Now fill the structures */
323 shfc->bInterCG = FALSE;
326 for (mb = 0; mb < mtop->nmolblock; mb++)
328 molb = &mtop->molblock[mb];
329 molt = &mtop->moltype[molb->type];
332 snew(at2cg, molt->atoms.nr);
333 for (cg = 0; cg < cgs->nr; cg++)
335 for (i = cgs->index[cg]; i < cgs->index[cg+1]; i++)
341 atom = molt->atoms.atom;
342 for (mol = 0; mol < molb->nmol; mol++)
344 for (j = 0; (j < NBT); j++)
346 ia = molt->ilist[bondtypes[j]].iatoms;
347 for (i = 0; (i < molt->ilist[bondtypes[j]].nr); )
350 ftype = ffparams->functype[type];
351 nra = interaction_function[ftype].nratoms;
353 /* Check whether we have a bond with a shell */
356 switch (bondtypes[j])
363 if (atom[ia[1]].ptype == eptShell)
368 else if (atom[ia[2]].ptype == eptShell)
375 aN = ia[4]; /* Dummy */
376 aS = ia[5]; /* Shell */
379 gmx_fatal(FARGS, "Death Horror: %s, %d", __FILE__, __LINE__);
386 /* Check whether one of the particles is a shell... */
387 nsi = shell_index[a_offset+aS];
388 if ((nsi < 0) || (nsi >= nshell))
390 gmx_fatal(FARGS, "nsi is %d should be within 0 - %d. aS = %d",
393 if (shell[nsi].shell == NO_ATID)
395 shell[nsi].shell = a_offset + aS;
398 else if (shell[nsi].shell != a_offset+aS)
400 gmx_fatal(FARGS, "Weird stuff in %s, %d", __FILE__, __LINE__);
403 if (shell[nsi].nucl1 == NO_ATID)
405 shell[nsi].nucl1 = a_offset + aN;
407 else if (shell[nsi].nucl2 == NO_ATID)
409 shell[nsi].nucl2 = a_offset + aN;
411 else if (shell[nsi].nucl3 == NO_ATID)
413 shell[nsi].nucl3 = a_offset + aN;
419 pr_shell(fplog, ns, shell);
421 gmx_fatal(FARGS, "Can not handle more than three bonds per shell\n");
423 if (at2cg[aS] != at2cg[aN])
425 /* shell[nsi].bInterCG = TRUE; */
426 shfc->bInterCG = TRUE;
429 switch (bondtypes[j])
433 shell[nsi].k += ffparams->iparams[type].harmonic.krA;
436 shell[nsi].k += ffparams->iparams[type].cubic.kb;
440 if (!gmx_within_tol(qS, atom[aS].qB, GMX_REAL_EPS*10))
442 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);
444 shell[nsi].k += sqr(qS)*ONE_4PI_EPS0/
445 ffparams->iparams[type].polarize.alpha;
448 if (!gmx_within_tol(qS, atom[aS].qB, GMX_REAL_EPS*10))
450 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);
452 alpha = (ffparams->iparams[type].wpol.al_x+
453 ffparams->iparams[type].wpol.al_y+
454 ffparams->iparams[type].wpol.al_z)/3.0;
455 shell[nsi].k += sqr(qS)*ONE_4PI_EPS0/alpha;
458 gmx_fatal(FARGS, "Death Horror: %s, %d", __FILE__, __LINE__);
466 a_offset += molt->atoms.nr;
468 /* Done with this molecule type */
472 /* Verify whether it's all correct */
475 gmx_fatal(FARGS, "Something weird with shells. They may not be bonded to something");
478 for (i = 0; (i < ns); i++)
480 shell[i].k_1 = 1.0/shell[i].k;
485 pr_shell(debug, ns, shell);
489 shfc->nshell_gl = ns;
490 shfc->shell_gl = shell;
491 shfc->shell_index_gl = shell_index;
493 shfc->bPredict = (getenv("GMX_NOPREDICT") == NULL);
494 shfc->bRequireInit = FALSE;
499 fprintf(fplog, "\nWill never predict shell positions\n");
504 shfc->bRequireInit = (getenv("GMX_REQUIRE_SHELL_INIT") != NULL);
505 if (shfc->bRequireInit && fplog)
507 fprintf(fplog, "\nWill always initiate shell positions\n");
515 predict_shells(fplog, x, NULL, 0, shfc->nshell_gl, shfc->shell_gl,
523 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");
525 shfc->bPredict = FALSE;
532 void make_local_shells(t_commrec *cr, t_mdatoms *md,
533 struct gmx_shellfc *shfc)
536 int a0, a1, *ind, nshell, i;
537 gmx_domdec_t *dd = NULL;
541 if (DOMAINDECOMP(cr))
549 pd_at_range(cr, &a0, &a1);
554 /* Single node: we need all shells, just copy the pointer */
555 shfc->nshell = shfc->nshell_gl;
556 shfc->shell = shfc->shell_gl;
561 ind = shfc->shell_index_gl;
565 for (i = a0; i < a1; i++)
567 if (md->ptype[i] == eptShell)
569 if (nshell+1 > shfc->shell_nalloc)
571 shfc->shell_nalloc = over_alloc_dd(nshell+1);
572 srenew(shell, shfc->shell_nalloc);
576 shell[nshell] = shfc->shell_gl[ind[dd->gatindex[i]]];
580 shell[nshell] = shfc->shell_gl[ind[i]];
582 /* With inter-cg shells we can no do shell prediction,
583 * so we do not need the nuclei numbers.
587 shell[nshell].nucl1 = i + shell[nshell].nucl1 - shell[nshell].shell;
588 if (shell[nshell].nnucl > 1)
590 shell[nshell].nucl2 = i + shell[nshell].nucl2 - shell[nshell].shell;
592 if (shell[nshell].nnucl > 2)
594 shell[nshell].nucl3 = i + shell[nshell].nucl3 - shell[nshell].shell;
597 shell[nshell].shell = i;
602 shfc->nshell = nshell;
606 static void do_1pos(rvec xnew, rvec xold, rvec f, real step)
624 static void do_1pos3(rvec xnew, rvec xold, rvec f, rvec step)
642 static void directional_sd(FILE *log, rvec xold[], rvec xnew[], rvec acc_dir[],
643 int start, int homenr, real step)
647 for (i = start; i < homenr; i++)
649 do_1pos(xnew[i], xold[i], acc_dir[i], step);
653 static void shell_pos_sd(FILE *log, rvec xcur[], rvec xnew[], rvec f[],
654 int ns, t_shell s[], int count)
656 const real step_scale_min = 0.8,
657 step_scale_increment = 0.2,
658 step_scale_max = 1.2,
659 step_scale_multiple = (step_scale_max - step_scale_min) / step_scale_increment;
663 real step_min, step_max;
668 for (i = 0; (i < ns); i++)
673 for (d = 0; d < DIM; d++)
675 s[i].step[d] = s[i].k_1;
677 step_min = min(step_min, s[i].step[d]);
678 step_max = max(step_max, s[i].step[d]);
684 for (d = 0; d < DIM; d++)
686 dx = xcur[shell][d] - s[i].xold[d];
687 df = f[shell][d] - s[i].fold[d];
688 /* -dx/df gets used to generate an interpolated value, but would
689 * cause a NaN if df were binary-equal to zero. Values close to
690 * zero won't cause problems (because of the min() and max()), so
691 * just testing for binary inequality is OK. */
695 /* Scale the step size by a factor interpolated from
696 * step_scale_min to step_scale_max, as k_est goes from 0 to
697 * step_scale_multiple * s[i].step[d] */
699 step_scale_min * s[i].step[d] +
700 step_scale_increment * min(step_scale_multiple * s[i].step[d], max(k_est, 0));
705 if (gmx_numzero(dx)) /* 0 == dx */
707 /* Likely this will never happen, but if it does just
708 * don't scale the step. */
712 s[i].step[d] *= step_scale_max;
716 step_min = min(step_min, s[i].step[d]);
717 step_max = max(step_max, s[i].step[d]);
721 copy_rvec(xcur[shell], s[i].xold);
722 copy_rvec(f[shell], s[i].fold);
724 do_1pos3(xnew[shell], xcur[shell], f[shell], s[i].step);
728 fprintf(debug, "shell[%d] = %d\n", i, shell);
729 pr_rvec(debug, 0, "fshell", f[shell], DIM, TRUE);
730 pr_rvec(debug, 0, "xold", xcur[shell], DIM, TRUE);
731 pr_rvec(debug, 0, "step", s[i].step, DIM, TRUE);
732 pr_rvec(debug, 0, "xnew", xnew[shell], DIM, TRUE);
736 printf("step %.3e %.3e\n", step_min, step_max);
740 static void decrease_step_size(int nshell, t_shell s[])
744 for (i = 0; i < nshell; i++)
746 svmul(0.8, s[i].step, s[i].step);
750 static void print_epot(FILE *fp, gmx_large_int_t mdstep, int count, real epot, real df,
751 int ndir, real sf_dir)
755 fprintf(fp, "MDStep=%5s/%2d EPot: %12.8e, rmsF: %6.2e",
756 gmx_step_str(mdstep, buf), count, epot, df);
759 fprintf(fp, ", dir. rmsF: %6.2e\n", sqrt(sf_dir/ndir));
768 static real rms_force(t_commrec *cr, rvec f[], int ns, t_shell s[],
769 int ndir, real *sf_dir, real *Epot)
775 for (i = 0; i < ns; i++)
778 buf[0] += norm2(f[shell]);
787 gmx_sumd(4, buf, cr);
788 ntot = (int)(buf[1] + 0.5);
794 return (ntot ? sqrt(buf[0]/ntot) : 0);
797 static void check_pbc(FILE *fp, rvec x[], int shell)
802 for (m = 0; (m < DIM); m++)
804 if (fabs(x[shell][m]-x[now][m]) > 0.3)
806 pr_rvecs(fp, 0, "SHELL-X", x+now, 5);
812 static void dump_shells(FILE *fp, rvec x[], rvec f[], real ftol, int ns, t_shell s[])
819 for (i = 0; (i < ns); i++)
822 ff2 = iprod(f[shell], f[shell]);
825 fprintf(fp, "SHELL %5d, force %10.5f %10.5f %10.5f, |f| %10.5f\n",
826 shell, f[shell][XX], f[shell][YY], f[shell][ZZ], sqrt(ff2));
828 check_pbc(fp, x, shell);
832 static void init_adir(FILE *log, gmx_shellfc_t shfc,
833 gmx_constr_t constr, t_idef *idef, t_inputrec *ir,
834 t_commrec *cr, int dd_ac1,
835 gmx_large_int_t step, t_mdatoms *md, int start, int end,
836 rvec *x_old, rvec *x_init, rvec *x,
837 rvec *f, rvec *acc_dir,
838 gmx_bool bMolPBC, matrix box,
839 real *lambda, real *dvdlambda, t_nrnb *nrnb)
846 unsigned short *ptype;
849 if (DOMAINDECOMP(cr))
857 if (n > shfc->adir_nalloc)
859 shfc->adir_nalloc = over_alloc_dd(n);
860 srenew(shfc->adir_xnold, shfc->adir_nalloc);
861 srenew(shfc->adir_xnew, shfc->adir_nalloc);
863 xnold = shfc->adir_xnold;
864 xnew = shfc->adir_xnew;
870 /* Does NOT work with freeze or acceleration groups (yet) */
871 for (n = start; n < end; n++)
873 w_dt = md->invmass[n]*dt;
875 for (d = 0; d < DIM; d++)
877 if ((ptype[n] != eptVSite) && (ptype[n] != eptShell))
879 xnold[n-start][d] = x[n][d] - (x_init[n][d] - x_old[n][d]);
880 xnew[n-start][d] = 2*x[n][d] - x_old[n][d] + f[n][d]*w_dt*dt;
884 xnold[n-start][d] = x[n][d];
885 xnew[n-start][d] = x[n][d];
889 constrain(log, FALSE, FALSE, constr, idef, ir, NULL, cr, step, 0, md,
890 x, xnold-start, NULL, bMolPBC, box,
891 lambda[efptBONDED], &(dvdlambda[efptBONDED]),
892 NULL, NULL, nrnb, econqCoord, FALSE, 0, 0);
893 constrain(log, FALSE, FALSE, constr, idef, ir, NULL, cr, step, 0, md,
894 x, xnew-start, NULL, bMolPBC, box,
895 lambda[efptBONDED], &(dvdlambda[efptBONDED]),
896 NULL, NULL, nrnb, econqCoord, FALSE, 0, 0);
898 for (n = start; n < end; n++)
900 for (d = 0; d < DIM; d++)
903 -(2*x[n][d]-xnold[n-start][d]-xnew[n-start][d])/sqr(dt)
904 - f[n][d]*md->invmass[n];
906 clear_rvec(acc_dir[n]);
909 /* Project the acceleration on the old bond directions */
910 constrain(log, FALSE, FALSE, constr, idef, ir, NULL, cr, step, 0, md,
911 x_old, xnew-start, acc_dir, bMolPBC, box,
912 lambda[efptBONDED], &(dvdlambda[efptBONDED]),
913 NULL, NULL, nrnb, econqDeriv_FlexCon, FALSE, 0, 0);
916 int relax_shell_flexcon(FILE *fplog, t_commrec *cr, gmx_bool bVerbose,
917 gmx_large_int_t mdstep, t_inputrec *inputrec,
918 gmx_bool bDoNS, int force_flags,
923 gmx_enerdata_t *enerd, t_fcdata *fcd,
924 t_state *state, rvec f[],
927 t_nrnb *nrnb, gmx_wallcycle_t wcycle,
929 gmx_groups_t *groups,
930 struct gmx_shellfc *shfc,
933 double t, rvec mu_tot,
934 int natoms, gmx_bool *bConverged,
941 rvec *pos[2], *force[2], *acc_dir = NULL, *x_old = NULL;
945 real ftol, xiH, xiS, dum = 0;
947 gmx_bool bCont, bInit;
948 int nat, dd_ac0, dd_ac1 = 0, i;
949 int start = md->start, homenr = md->homenr, end = start+homenr, cg0, cg1;
950 int nflexcon, g, number_steps, d, Min = 0, count = 0;
951 #define Try (1-Min) /* At start Try = 1 */
953 bCont = (mdstep == inputrec->init_step) && inputrec->bContinuation;
954 bInit = (mdstep == inputrec->init_step) || shfc->bRequireInit;
955 ftol = inputrec->em_tol;
956 number_steps = inputrec->niter;
957 nshell = shfc->nshell;
959 nflexcon = shfc->nflexcon;
963 if (DOMAINDECOMP(cr))
965 nat = dd_natoms_vsite(cr->dd);
968 dd_get_constraint_range(cr->dd, &dd_ac0, &dd_ac1);
969 nat = max(nat, dd_ac1);
977 if (nat > shfc->x_nalloc)
979 /* Allocate local arrays */
980 shfc->x_nalloc = over_alloc_dd(nat);
981 for (i = 0; (i < 2); i++)
983 srenew(shfc->x[i], shfc->x_nalloc);
984 srenew(shfc->f[i], shfc->x_nalloc);
987 for (i = 0; (i < 2); i++)
990 force[i] = shfc->f[i];
993 /* With particle decomposition this code only works
994 * when all particles involved with each shell are in the same cg.
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 pd_cg_range(cr, &cg0, &cg1);
1012 put_charge_groups_in_box(fplog, cg0, cg1, fr->ePBC, state->box,
1013 &(top->cgs), state->x, fr->cg_cm);
1016 mk_mshift(fplog, graph, fr->ePBC, state->box, state->x);
1020 /* After this all coordinate arrays will contain whole molecules */
1023 shift_self(graph, state->box, state->x);
1028 if (nat > shfc->flex_nalloc)
1030 shfc->flex_nalloc = over_alloc_dd(nat);
1031 srenew(shfc->acc_dir, shfc->flex_nalloc);
1032 srenew(shfc->x_old, shfc->flex_nalloc);
1034 acc_dir = shfc->acc_dir;
1035 x_old = shfc->x_old;
1036 for (i = 0; i < homenr; i++)
1038 for (d = 0; d < DIM; d++)
1041 state->x[start+i][d] - state->v[start+i][d]*inputrec->delta_t;
1046 /* Do a prediction of the shell positions */
1047 if (shfc->bPredict && !bCont)
1049 predict_shells(fplog, state->x, state->v, inputrec->delta_t, nshell, shell,
1050 md->massT, NULL, bInit);
1053 /* do_force expected the charge groups to be in the box */
1056 unshift_self(graph, state->box, state->x);
1059 /* Calculate the forces first time around */
1062 pr_rvecs(debug, 0, "x b4 do_force", state->x + start, homenr);
1064 do_force(fplog, cr, inputrec, mdstep, nrnb, wcycle, top, mtop, groups,
1065 state->box, state->x, &state->hist,
1066 force[Min], force_vir, md, enerd, fcd,
1067 state->lambda, graph,
1068 fr, vsite, mu_tot, t, fp_field, NULL, bBornRadii,
1069 (bDoNS ? GMX_FORCE_NS : 0) | force_flags);
1074 init_adir(fplog, shfc,
1075 constr, idef, inputrec, cr, dd_ac1, mdstep, md, start, end,
1076 shfc->x_old-start, state->x, state->x, force[Min],
1077 shfc->acc_dir-start,
1078 fr->bMolPBC, state->box, state->lambda, &dum, nrnb);
1080 for (i = start; i < end; i++)
1082 sf_dir += md->massT[i]*norm2(shfc->acc_dir[i-start]);
1086 Epot[Min] = enerd->term[F_EPOT];
1088 df[Min] = rms_force(cr, shfc->f[Min], nshell, shell, nflexcon, &sf_dir, &Epot[Min]);
1092 fprintf(debug, "df = %g %g\n", df[Min], df[Try]);
1097 pr_rvecs(debug, 0, "force0", force[Min], md->nr);
1100 if (nshell+nflexcon > 0)
1102 /* Copy x to pos[Min] & pos[Try]: during minimization only the
1103 * shell positions are updated, therefore the other particles must
1106 memcpy(pos[Min], state->x, nat*sizeof(state->x[0]));
1107 memcpy(pos[Try], state->x, nat*sizeof(state->x[0]));
1110 if (bVerbose && MASTER(cr))
1112 print_epot(stdout, mdstep, 0, Epot[Min], df[Min], nflexcon, sf_dir);
1117 fprintf(debug, "%17s: %14.10e\n",
1118 interaction_function[F_EKIN].longname, enerd->term[F_EKIN]);
1119 fprintf(debug, "%17s: %14.10e\n",
1120 interaction_function[F_EPOT].longname, enerd->term[F_EPOT]);
1121 fprintf(debug, "%17s: %14.10e\n",
1122 interaction_function[F_ETOT].longname, enerd->term[F_ETOT]);
1123 fprintf(debug, "SHELLSTEP %s\n", gmx_step_str(mdstep, sbuf));
1126 /* First check whether we should do shells, or whether the force is
1127 * low enough even without minimization.
1129 *bConverged = (df[Min] < ftol);
1131 for (count = 1; (!(*bConverged) && (count < number_steps)); count++)
1135 construct_vsites(fplog, vsite, pos[Min], nrnb, inputrec->delta_t, state->v,
1136 idef->iparams, idef->il,
1137 fr->ePBC, fr->bMolPBC, graph, cr, state->box);
1142 init_adir(fplog, shfc,
1143 constr, idef, inputrec, cr, dd_ac1, mdstep, md, start, end,
1144 x_old-start, state->x, pos[Min], force[Min], acc_dir-start,
1145 fr->bMolPBC, state->box, state->lambda, &dum, nrnb);
1147 directional_sd(fplog, pos[Min], pos[Try], acc_dir-start, start, end,
1151 /* New positions, Steepest descent */
1152 shell_pos_sd(fplog, pos[Min], pos[Try], force[Min], nshell, shell, count);
1154 /* do_force expected the charge groups to be in the box */
1157 unshift_self(graph, state->box, pos[Try]);
1162 pr_rvecs(debug, 0, "RELAX: pos[Min] ", pos[Min] + start, homenr);
1163 pr_rvecs(debug, 0, "RELAX: pos[Try] ", pos[Try] + start, homenr);
1165 /* Try the new positions */
1166 do_force(fplog, cr, inputrec, 1, nrnb, wcycle,
1167 top, mtop, groups, state->box, pos[Try], &state->hist,
1168 force[Try], force_vir,
1169 md, enerd, fcd, state->lambda, graph,
1170 fr, vsite, mu_tot, t, fp_field, NULL, bBornRadii,
1175 pr_rvecs(debug, 0, "RELAX: force[Min]", force[Min] + start, homenr);
1176 pr_rvecs(debug, 0, "RELAX: force[Try]", force[Try] + start, homenr);
1181 init_adir(fplog, shfc,
1182 constr, idef, inputrec, cr, dd_ac1, mdstep, md, start, end,
1183 x_old-start, state->x, pos[Try], force[Try], acc_dir-start,
1184 fr->bMolPBC, state->box, state->lambda, &dum, nrnb);
1186 for (i = start; i < end; i++)
1188 sf_dir += md->massT[i]*norm2(acc_dir[i-start]);
1192 Epot[Try] = enerd->term[F_EPOT];
1194 df[Try] = rms_force(cr, force[Try], nshell, shell, nflexcon, &sf_dir, &Epot[Try]);
1198 fprintf(debug, "df = %g %g\n", df[Min], df[Try]);
1205 pr_rvecs(debug, 0, "F na do_force", force[Try] + start, homenr);
1209 fprintf(debug, "SHELL ITER %d\n", count);
1210 dump_shells(debug, pos[Try], force[Try], ftol, nshell, shell);
1214 if (bVerbose && MASTER(cr))
1216 print_epot(stdout, mdstep, count, Epot[Try], df[Try], nflexcon, sf_dir);
1219 *bConverged = (df[Try] < ftol);
1221 if ((df[Try] < df[Min]))
1225 fprintf(debug, "Swapping Min and Try\n");
1229 /* Correct the velocities for the flexible constraints */
1230 invdt = 1/inputrec->delta_t;
1231 for (i = start; i < end; i++)
1233 for (d = 0; d < DIM; d++)
1235 state->v[i][d] += (pos[Try][i][d] - pos[Min][i][d])*invdt;
1243 decrease_step_size(nshell, shell);
1246 if (MASTER(cr) && !(*bConverged))
1248 /* Note that the energies and virial are incorrect when not converged */
1252 "step %s: EM did not converge in %d iterations, RMS force %.3f\n",
1253 gmx_step_str(mdstep, sbuf), number_steps, df[Min]);
1256 "step %s: EM did not converge in %d iterations, RMS force %.3f\n",
1257 gmx_step_str(mdstep, sbuf), number_steps, df[Min]);
1260 /* Copy back the coordinates and the forces */
1261 memcpy(state->x, pos[Min], nat*sizeof(state->x[0]));
1262 memcpy(f, force[Min], nat*sizeof(f[0]));