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36 /* This file is completely threadsafe - keep it that way! */
53 #include "mtop_util.h"
55 #include "gmx_omp_nthreads.h"
59 int b0; /* first constraint for this thread */
60 int b1; /* b1-1 is the last constraint for this thread */
61 int nind; /* number of indices */
62 int *ind; /* constraint index for updating atom data */
63 int nind_r; /* number of indices */
64 int *ind_r; /* constraint index for updating atom data */
65 int ind_nalloc; /* allocation size of ind and ind_r */
66 tensor vir_r_m_dr;/* temporary variable for virial calculation */
69 typedef struct gmx_lincsdata {
70 int ncg; /* the global number of constraints */
71 int ncg_flex; /* the global number of flexible constraints */
72 int ncg_triangle;/* the global number of constraints in triangles */
73 int nIter; /* the number of iterations */
74 int nOrder; /* the order of the matrix expansion */
75 int nc; /* the number of constraints */
76 int nc_alloc; /* the number we allocated memory for */
77 int ncc; /* the number of constraint connections */
78 int ncc_alloc; /* the number we allocated memory for */
79 real matlam; /* the FE lambda value used for filling blc and blmf */
80 real *bllen0; /* the reference distance in topology A */
81 real *ddist; /* the reference distance in top B - the r.d. in top A */
82 int *bla; /* the atom pairs involved in the constraints */
83 real *blc; /* 1/sqrt(invmass1 + invmass2) */
84 real *blc1; /* as blc, but with all masses 1 */
85 int *blnr; /* index into blbnb and blmf */
86 int *blbnb; /* list of constraint connections */
87 int ntriangle; /* the local number of constraints in triangles */
88 int *triangle; /* the list of triangle constraints */
89 int *tri_bits; /* the bits tell if the matrix element should be used */
90 int ncc_triangle;/* the number of constraint connections in triangles */
91 gmx_bool bCommIter; /* communicate before each LINCS interation */
92 real *blmf; /* matrix of mass factors for constraint connections */
93 real *blmf1; /* as blmf, but with all masses 1 */
94 real *bllen; /* the reference bond length */
95 int nth; /* The number of threads doing LINCS */
96 lincs_thread_t *th; /* LINCS thread division */
97 unsigned *atf; /* atom flags for thread parallelization */
98 int atf_nalloc; /* allocation size of atf */
99 /* arrays for temporary storage in the LINCS algorithm */
106 real *mlambda; /* the Lagrange multipliers * -1 */
107 /* storage for the constraint RMS relative deviation output */
111 real *lincs_rmsd_data(struct gmx_lincsdata *lincsd)
113 return lincsd->rmsd_data;
116 real lincs_rmsd(struct gmx_lincsdata *lincsd,gmx_bool bSD2)
118 if (lincsd->rmsd_data[0] > 0)
120 return sqrt(lincsd->rmsd_data[bSD2 ? 2 : 1]/lincsd->rmsd_data[0]);
128 /* Do a set of nrec LINCS matrix multiplications.
129 * This function will return with up to date thread-local
130 * constraint data, without an OpenMP barrier.
132 static void lincs_matrix_expand(const struct gmx_lincsdata *lincsd,
135 real *rhs1,real *rhs2,real *sol)
137 int nrec,rec,b,j,n,nr0,nr1;
139 int ntriangle,tb,bits;
140 const int *blnr=lincsd->blnr,*blbnb=lincsd->blbnb;
141 const int *triangle=lincsd->triangle,*tri_bits=lincsd->tri_bits;
143 ntriangle = lincsd->ntriangle;
144 nrec = lincsd->nOrder;
146 for(rec=0; rec<nrec; rec++)
152 for(n=blnr[b]; n<blnr[b+1]; n++)
155 mvb = mvb + blcc[n]*rhs1[j];
158 sol[b] = sol[b] + mvb;
163 } /* nrec*(ncons+2*nrtot) flops */
167 /* Perform an extra nrec recursions for only the constraints
168 * involved in rigid triangles.
169 * In this way their accuracy should come close to those of the other
170 * constraints, since traingles of constraints can produce eigenvalues
171 * around 0.7, while the effective eigenvalue for bond constraints
172 * is around 0.4 (and 0.7*0.7=0.5).
174 /* We need to copy the temporary array, since only the elements
175 * for constraints involved in triangles are updated and then
176 * the pointers are swapped. This saving copying the whole arrary.
177 * We need barrier as other threads might still be reading from rhs2.
187 for(rec=0; rec<nrec; rec++)
189 for(tb=0; tb<ntriangle; tb++)
196 for(n=nr0; n<nr1; n++)
198 if (bits & (1<<(n-nr0)))
201 mvb = mvb + blcc[n]*rhs1[j];
205 sol[b] = sol[b] + mvb;
211 } /* flops count is missing here */
213 /* We need a barrier here as the calling routine will continue
214 * to operate on the thread-local constraints without barrier.
220 static void lincs_update_atoms_noind(int ncons,const int *bla,
222 const real *fac,rvec *r,
227 real mvb,im1,im2,tmp0,tmp1,tmp2;
231 for(b=0; b<ncons; b++)
247 } /* 16 ncons flops */
251 for(b=0; b<ncons; b++)
269 static void lincs_update_atoms_ind(int ncons,const int *ind,const int *bla,
271 const real *fac,rvec *r,
276 real mvb,im1,im2,tmp0,tmp1,tmp2;
280 for(bi=0; bi<ncons; bi++)
297 } /* 16 ncons flops */
301 for(bi=0; bi<ncons; bi++)
316 } /* 16 ncons flops */
320 static void lincs_update_atoms(struct gmx_lincsdata *li,int th,
322 const real *fac,rvec *r,
328 /* Single thread, we simply update for all constraints */
329 lincs_update_atoms_noind(li->nc,li->bla,prefac,fac,r,invmass,x);
333 /* Update the atom vector components for our thread local
334 * constraints that only access our local atom range.
335 * This can be done without a barrier.
337 lincs_update_atoms_ind(li->th[th].nind,li->th[th].ind,
338 li->bla,prefac,fac,r,invmass,x);
340 if (li->th[li->nth].nind > 0)
342 /* Update the constraints that operate on atoms
343 * in multiple thread atom blocks on the master thread.
348 lincs_update_atoms_ind(li->th[li->nth].nind,
350 li->bla,prefac,fac,r,invmass,x);
356 /* LINCS projection, works on derivatives of the coordinates */
357 static void do_lincsp(rvec *x,rvec *f,rvec *fp,t_pbc *pbc,
358 struct gmx_lincsdata *lincsd,int th,
360 int econq,real *dvdlambda,
361 gmx_bool bCalcVir,tensor rmdf)
364 real tmp0,tmp1,tmp2,im1,im2,mvb,rlen,len,wfac,lam;
366 int *bla,*blnr,*blbnb;
368 real *blc,*blmf,*blcc,*rhs1,*rhs2,*sol;
370 b0 = lincsd->th[th].b0;
371 b1 = lincsd->th[th].b1;
376 blbnb = lincsd->blbnb;
377 if (econq != econqForce)
379 /* Use mass-weighted parameters */
385 /* Use non mass-weighted parameters */
387 blmf = lincsd->blmf1;
389 blcc = lincsd->tmpncc;
394 /* Compute normalized i-j vectors */
399 pbc_dx_aiuc(pbc,x[bla[2*b]],x[bla[2*b+1]],dx);
407 rvec_sub(x[bla[2*b]],x[bla[2*b+1]],dx);
409 } /* 16 ncons flops */
420 for(n=blnr[b]; n<blnr[b+1]; n++)
423 blcc[n] = blmf[n]*(tmp0*r[k][0] + tmp1*r[k][1] + tmp2*r[k][2]);
425 mvb = blc[b]*(tmp0*(f[i][0] - f[j][0]) +
426 tmp1*(f[i][1] - f[j][1]) +
427 tmp2*(f[i][2] - f[j][2]));
432 /* Together: 23*ncons + 6*nrtot flops */
434 lincs_matrix_expand(lincsd,b0,b1,blcc,rhs1,rhs2,sol);
435 /* nrec*(ncons+2*nrtot) flops */
437 if (econq == econqDeriv_FlexCon)
439 /* We only want to constraint the flexible constraints,
440 * so we mask out the normal ones by setting sol to 0.
444 if (!(lincsd->bllen0[b] == 0 && lincsd->ddist[b] == 0))
451 /* We multiply sol by blc, so we can use lincs_update_atoms for OpenMP */
457 /* When constraining forces, we should not use mass weighting,
458 * so we pass invmass=NULL, which results in the use of 1 for all atoms.
460 lincs_update_atoms(lincsd,th,1.0,sol,r,
461 (econq != econqForce) ? invmass : NULL,fp);
463 if (dvdlambda != NULL)
468 *dvdlambda -= sol[b]*lincsd->ddist[b];
475 /* Constraint virial,
476 * determines sum r_bond x delta f,
477 * where delta f is the constraint correction
478 * of the quantity that is being constrained.
482 mvb = lincsd->bllen[b]*sol[b];
488 rmdf[i][j] += tmp1*r[b][j];
491 } /* 23 ncons flops */
495 static void do_lincs(rvec *x,rvec *xp,matrix box,t_pbc *pbc,
496 struct gmx_lincsdata *lincsd,int th,
499 gmx_bool bCalcLambda,
500 real wangle,int *warn,
502 gmx_bool bCalcVir,tensor vir_r_m_dr)
504 int b0,b1,b,i,j,k,n,iter;
505 real tmp0,tmp1,tmp2,im1,im2,mvb,rlen,len,len2,dlen2,wfac;
507 int *bla,*blnr,*blbnb;
509 real *blc,*blmf,*bllen,*blcc,*rhs1,*rhs2,*sol,*blc_sol,*mlambda;
512 b0 = lincsd->th[th].b0;
513 b1 = lincsd->th[th].b1;
518 blbnb = lincsd->blbnb;
521 bllen = lincsd->bllen;
522 blcc = lincsd->tmpncc;
526 blc_sol= lincsd->tmp4;
527 mlambda= lincsd->mlambda;
529 if (DOMAINDECOMP(cr) && cr->dd->constraints)
531 nlocat = dd_constraints_nlocalatoms(cr->dd);
533 else if (PARTDECOMP(cr))
535 nlocat = pd_constraints_nlocalatoms(cr->pd);
544 /* Compute normalized i-j vectors */
547 pbc_dx_aiuc(pbc,x[bla[2*b]],x[bla[2*b+1]],dx);
553 for(n=blnr[b]; n<blnr[b+1]; n++)
555 blcc[n] = blmf[n]*iprod(r[b],r[blbnb[n]]);
557 pbc_dx_aiuc(pbc,xp[bla[2*b]],xp[bla[2*b+1]],dx);
558 mvb = blc[b]*(iprod(r[b],dx) - bllen[b]);
565 /* Compute normalized i-j vectors */
570 tmp0 = x[i][0] - x[j][0];
571 tmp1 = x[i][1] - x[j][1];
572 tmp2 = x[i][2] - x[j][2];
573 rlen = gmx_invsqrt(tmp0*tmp0+tmp1*tmp1+tmp2*tmp2);
577 } /* 16 ncons flops */
588 for(n=blnr[b]; n<blnr[b+1]; n++)
591 blcc[n] = blmf[n]*(tmp0*r[k][0] + tmp1*r[k][1] + tmp2*r[k][2]);
593 mvb = blc[b]*(tmp0*(xp[i][0] - xp[j][0]) +
594 tmp1*(xp[i][1] - xp[j][1]) +
595 tmp2*(xp[i][2] - xp[j][2]) - len);
600 /* Together: 26*ncons + 6*nrtot flops */
603 lincs_matrix_expand(lincsd,b0,b1,blcc,rhs1,rhs2,sol);
604 /* nrec*(ncons+2*nrtot) flops */
608 mlambda[b] = blc[b]*sol[b];
611 /* Update the coordinates */
612 lincs_update_atoms(lincsd,th,1.0,mlambda,r,invmass,xp);
615 ******** Correction for centripetal effects ********
618 wfac = cos(DEG2RAD*wangle);
621 for(iter=0; iter<lincsd->nIter; iter++)
623 if ((lincsd->bCommIter && DOMAINDECOMP(cr) && cr->dd->constraints) ||
629 /* Communicate the corrected non-local coordinates */
630 if (DOMAINDECOMP(cr))
632 dd_move_x_constraints(cr->dd,box,xp,NULL);
636 pd_move_x_constraints(cr,xp,NULL);
647 pbc_dx_aiuc(pbc,xp[bla[2*b]],xp[bla[2*b+1]],dx);
651 rvec_sub(xp[bla[2*b]],xp[bla[2*b+1]],dx);
654 dlen2 = 2*len2 - norm2(dx);
655 if (dlen2 < wfac*len2 && (nlocat==NULL || nlocat[b]))
661 mvb = blc[b]*(len - dlen2*gmx_invsqrt(dlen2));
669 } /* 20*ncons flops */
671 lincs_matrix_expand(lincsd,b0,b1,blcc,rhs1,rhs2,sol);
672 /* nrec*(ncons+2*nrtot) flops */
681 /* Update the coordinates */
682 lincs_update_atoms(lincsd,th,1.0,blc_sol,r,invmass,xp);
684 /* nit*ncons*(37+9*nrec) flops */
688 /* Update the velocities */
689 lincs_update_atoms(lincsd,th,invdt,mlambda,r,invmass,v);
693 if (nlocat != NULL && bCalcLambda)
695 /* In lincs_update_atoms thread might cross-read mlambda */
698 /* Only account for local atoms */
701 mlambda[b] *= 0.5*nlocat[b];
707 /* Constraint virial */
710 tmp0 = -bllen[b]*mlambda[b];
716 vir_r_m_dr[i][j] -= tmp1*r[b][j];
719 } /* 22 ncons flops */
723 * 26*ncons + 6*nrtot + nrec*(ncons+2*nrtot)
724 * + nit * (20*ncons + nrec*(ncons+2*nrtot) + 17 ncons)
726 * (26+nrec)*ncons + (6+2*nrec)*nrtot
727 * + nit * ((37+nrec)*ncons + 2*nrec*nrtot)
729 * (63+nrec)*ncons + (6+4*nrec)*nrtot
733 void set_lincs_matrix(struct gmx_lincsdata *li,real *invmass,real lambda)
735 int i,a1,a2,n,k,sign,center;
737 const real invsqrt2=0.7071067811865475244;
739 for(i=0; (i<li->nc); i++)
743 li->blc[i] = gmx_invsqrt(invmass[a1] + invmass[a2]);
744 li->blc1[i] = invsqrt2;
747 /* Construct the coupling coefficient matrix blmf */
749 li->ncc_triangle = 0;
750 for(i=0; (i<li->nc); i++)
754 for(n=li->blnr[i]; (n<li->blnr[i+1]); n++)
757 if (a1 == li->bla[2*k] || a2 == li->bla[2*k+1])
765 if (a1 == li->bla[2*k] || a1 == li->bla[2*k+1])
775 li->blmf[n] = sign*invmass[center]*li->blc[i]*li->blc[k];
776 li->blmf1[n] = sign*0.5;
777 if (li->ncg_triangle > 0)
779 /* Look for constraint triangles */
780 for(nk=li->blnr[k]; (nk<li->blnr[k+1]); nk++)
783 if (kk != i && kk != k &&
784 (li->bla[2*kk] == end || li->bla[2*kk+1] == end))
786 if (li->ntriangle == 0 ||
787 li->triangle[li->ntriangle-1] < i)
789 /* Add this constraint to the triangle list */
790 li->triangle[li->ntriangle] = i;
791 li->tri_bits[li->ntriangle] = 0;
793 if (li->blnr[i+1] - li->blnr[i] > sizeof(li->tri_bits[0])*8 - 1)
795 gmx_fatal(FARGS,"A constraint is connected to %d constraints, this is more than the %d allowed for constraints participating in triangles",
796 li->blnr[i+1] - li->blnr[i],
797 sizeof(li->tri_bits[0])*8-1);
800 li->tri_bits[li->ntriangle-1] |= (1<<(n-li->blnr[i]));
810 fprintf(debug,"Of the %d constraints %d participate in triangles\n",
811 li->nc,li->ntriangle);
812 fprintf(debug,"There are %d couplings of which %d in triangles\n",
813 li->ncc,li->ncc_triangle);
817 * so we know with which lambda value the masses have been set.
822 static int count_triangle_constraints(t_ilist *ilist,t_blocka *at2con)
825 int c0,a00,a01,n1,c1,a10,a11,ac1,n2,c2,a20,a21;
828 t_iatom *ia1,*ia2,*iap;
830 ncon1 = ilist[F_CONSTR].nr/3;
831 ncon_tot = ncon1 + ilist[F_CONSTRNC].nr/3;
833 ia1 = ilist[F_CONSTR].iatoms;
834 ia2 = ilist[F_CONSTRNC].iatoms;
837 for(c0=0; c0<ncon_tot; c0++)
840 iap = constr_iatomptr(ncon1,ia1,ia2,c0);
843 for(n1=at2con->index[a01]; n1<at2con->index[a01+1]; n1++)
848 iap = constr_iatomptr(ncon1,ia1,ia2,c1);
859 for(n2=at2con->index[ac1]; n2<at2con->index[ac1+1]; n2++)
862 if (c2 != c0 && c2 != c1)
864 iap = constr_iatomptr(ncon1,ia1,ia2,c2);
867 if (a20 == a00 || a21 == a00)
881 return ncon_triangle;
884 static gmx_bool more_than_two_sequential_constraints(const t_ilist *ilist,
885 const t_blocka *at2con)
887 t_iatom *ia1,*ia2,*iap;
888 int ncon1,ncon_tot,c;
890 gmx_bool bMoreThanTwoSequentialConstraints;
892 ncon1 = ilist[F_CONSTR].nr/3;
893 ncon_tot = ncon1 + ilist[F_CONSTRNC].nr/3;
895 ia1 = ilist[F_CONSTR].iatoms;
896 ia2 = ilist[F_CONSTRNC].iatoms;
898 bMoreThanTwoSequentialConstraints = FALSE;
899 for(c=0; c<ncon_tot && !bMoreThanTwoSequentialConstraints; c++)
901 iap = constr_iatomptr(ncon1,ia1,ia2,c);
904 /* Check if this constraint has constraints connected at both atoms */
905 if (at2con->index[a1+1] - at2con->index[a1] > 1 &&
906 at2con->index[a2+1] - at2con->index[a2] > 1)
908 bMoreThanTwoSequentialConstraints = TRUE;
912 return bMoreThanTwoSequentialConstraints;
915 static int int_comp(const void *a,const void *b)
917 return (*(int *)a) - (*(int *)b);
920 gmx_lincsdata_t init_lincs(FILE *fplog,gmx_mtop_t *mtop,
921 int nflexcon_global,t_blocka *at2con,
922 gmx_bool bPLINCS,int nIter,int nProjOrder)
924 struct gmx_lincsdata *li;
930 fprintf(fplog,"\nInitializing%s LINear Constraint Solver\n",
931 bPLINCS ? " Parallel" : "");
937 gmx_mtop_ftype_count(mtop,F_CONSTR) +
938 gmx_mtop_ftype_count(mtop,F_CONSTRNC);
939 li->ncg_flex = nflexcon_global;
942 li->nOrder = nProjOrder;
944 li->ncg_triangle = 0;
945 li->bCommIter = FALSE;
946 for(mb=0; mb<mtop->nmolblock; mb++)
948 molt = &mtop->moltype[mtop->molblock[mb].type];
950 mtop->molblock[mb].nmol*
951 count_triangle_constraints(molt->ilist,
952 &at2con[mtop->molblock[mb].type]);
953 if (bPLINCS && li->bCommIter == FALSE)
955 /* Check if we need to communicate not only before LINCS,
956 * but also before each iteration.
957 * The check for only two sequential constraints is only
958 * useful for the common case of H-bond only constraints.
959 * With more effort we could also make it useful for small
960 * molecules with nr. sequential constraints <= nOrder-1.
962 li->bCommIter = (li->nOrder < 1 || more_than_two_sequential_constraints(molt->ilist,&at2con[mtop->molblock[mb].type]));
965 if (debug && bPLINCS)
967 fprintf(debug,"PLINCS communication before each iteration: %d\n",
971 /* LINCS can run on any number of threads.
972 * Currently the number is fixed for the whole simulation,
973 * but it could be set in set_lincs().
975 li->nth = gmx_omp_nthreads_get(emntLINCS);
982 /* Allocate an extra elements for "thread-overlap" constraints */
983 snew(li->th,li->nth+1);
987 fprintf(debug,"LINCS: using %d threads\n",li->nth);
990 if (bPLINCS || li->ncg_triangle > 0)
992 please_cite(fplog,"Hess2008a");
996 please_cite(fplog,"Hess97a");
1001 fprintf(fplog,"The number of constraints is %d\n",li->ncg);
1004 fprintf(fplog,"There are inter charge-group constraints,\n"
1005 "will communicate selected coordinates each lincs iteration\n");
1007 if (li->ncg_triangle > 0)
1010 "%d constraints are involved in constraint triangles,\n"
1011 "will apply an additional matrix expansion of order %d for couplings\n"
1012 "between constraints inside triangles\n",
1013 li->ncg_triangle,li->nOrder);
1020 /* Sets up the work division over the threads */
1021 static void lincs_thread_setup(struct gmx_lincsdata *li,int natoms)
1023 lincs_thread_t *li_m;
1028 if (natoms > li->atf_nalloc)
1030 li->atf_nalloc = over_alloc_large(natoms);
1031 srenew(li->atf,li->atf_nalloc);
1035 /* Clear the atom flags */
1036 for(a=0; a<natoms; a++)
1041 for(th=0; th<li->nth; th++)
1043 lincs_thread_t *li_th;
1046 li_th = &li->th[th];
1048 /* The constraints are divided equally over the threads */
1049 li_th->b0 = (li->nc* th )/li->nth;
1050 li_th->b1 = (li->nc*(th+1))/li->nth;
1052 if (th < sizeof(*atf)*8)
1054 /* For each atom set a flag for constraints from each */
1055 for(b=li_th->b0; b<li_th->b1; b++)
1057 atf[li->bla[b*2] ] |= (1U<<th);
1058 atf[li->bla[b*2+1]] |= (1U<<th);
1063 #pragma omp parallel for num_threads(li->nth) schedule(static)
1064 for(th=0; th<li->nth; th++)
1066 lincs_thread_t *li_th;
1070 li_th = &li->th[th];
1072 if (li_th->b1 - li_th->b0 > li_th->ind_nalloc)
1074 li_th->ind_nalloc = over_alloc_large(li_th->b1-li_th->b0);
1075 srenew(li_th->ind,li_th->ind_nalloc);
1076 srenew(li_th->ind_r,li_th->ind_nalloc);
1079 if (th < sizeof(*atf)*8)
1081 mask = (1U<<th) - 1U;
1085 for(b=li_th->b0; b<li_th->b1; b++)
1087 /* We let the constraint with the lowest thread index
1088 * operate on atoms with constraints from multiple threads.
1090 if (((atf[li->bla[b*2]] & mask) == 0) &&
1091 ((atf[li->bla[b*2+1]] & mask) == 0))
1093 /* Add the constraint to the local atom update index */
1094 li_th->ind[li_th->nind++] = b;
1098 /* Add the constraint to the rest block */
1099 li_th->ind_r[li_th->nind_r++] = b;
1105 /* We are out of bits, assign all constraints to rest */
1106 for(b=li_th->b0; b<li_th->b1; b++)
1108 li_th->ind_r[li_th->nind_r++] = b;
1113 /* We need to copy all constraints which have not be assigned
1114 * to a thread to a separate list which will be handled by one thread.
1116 li_m = &li->th[li->nth];
1119 for(th=0; th<li->nth; th++)
1121 lincs_thread_t *li_th;
1124 li_th = &li->th[th];
1126 if (li_m->nind + li_th->nind_r > li_m->ind_nalloc)
1128 li_m->ind_nalloc = over_alloc_large(li_m->nind+li_th->nind_r);
1129 srenew(li_m->ind,li_m->ind_nalloc);
1132 for(b=0; b<li_th->nind_r; b++)
1134 li_m->ind[li_m->nind++] = li_th->ind_r[b];
1139 fprintf(debug,"LINCS thread %d: %d constraints\n",
1146 fprintf(debug,"LINCS thread r: %d constraints\n",
1152 void set_lincs(t_idef *idef,t_mdatoms *md,
1153 gmx_bool bDynamics,t_commrec *cr,
1154 struct gmx_lincsdata *li)
1156 int start,natoms,nflexcon;
1159 int i,k,ncc_alloc,ni,con,nconnect,concon;
1166 /* Zero the thread index ranges.
1167 * Otherwise without local constraints we could return with old ranges.
1169 for(i=0; i<li->nth; i++)
1177 li->th[li->nth].nind = 0;
1180 /* This is the local topology, so there are only F_CONSTR constraints */
1181 if (idef->il[F_CONSTR].nr == 0)
1183 /* There are no constraints,
1184 * we do not need to fill any data structures.
1191 fprintf(debug,"Building the LINCS connectivity\n");
1194 if (DOMAINDECOMP(cr))
1196 if (cr->dd->constraints)
1198 dd_get_constraint_range(cr->dd,&start,&natoms);
1202 natoms = cr->dd->nat_home;
1206 else if(PARTDECOMP(cr))
1208 pd_get_constraint_range(cr->pd,&start,&natoms);
1213 natoms = md->homenr;
1215 at2con = make_at2con(start,natoms,idef->il,idef->iparams,bDynamics,
1219 if (idef->il[F_CONSTR].nr/3 > li->nc_alloc || li->nc_alloc == 0)
1221 li->nc_alloc = over_alloc_dd(idef->il[F_CONSTR].nr/3);
1222 srenew(li->bllen0,li->nc_alloc);
1223 srenew(li->ddist,li->nc_alloc);
1224 srenew(li->bla,2*li->nc_alloc);
1225 srenew(li->blc,li->nc_alloc);
1226 srenew(li->blc1,li->nc_alloc);
1227 srenew(li->blnr,li->nc_alloc+1);
1228 srenew(li->bllen,li->nc_alloc);
1229 srenew(li->tmpv,li->nc_alloc);
1230 srenew(li->tmp1,li->nc_alloc);
1231 srenew(li->tmp2,li->nc_alloc);
1232 srenew(li->tmp3,li->nc_alloc);
1233 srenew(li->tmp4,li->nc_alloc);
1234 srenew(li->mlambda,li->nc_alloc);
1235 if (li->ncg_triangle > 0)
1237 /* This is allocating too much, but it is difficult to improve */
1238 srenew(li->triangle,li->nc_alloc);
1239 srenew(li->tri_bits,li->nc_alloc);
1243 iatom = idef->il[F_CONSTR].iatoms;
1245 ncc_alloc = li->ncc_alloc;
1248 ni = idef->il[F_CONSTR].nr/3;
1252 li->blnr[con] = nconnect;
1259 lenA = idef->iparams[type].constr.dA;
1260 lenB = idef->iparams[type].constr.dB;
1261 /* Skip the flexible constraints when not doing dynamics */
1262 if (bDynamics || lenA!=0 || lenB!=0)
1264 li->bllen0[con] = lenA;
1265 li->ddist[con] = lenB - lenA;
1266 /* Set the length to the topology A length */
1267 li->bllen[con] = li->bllen0[con];
1268 li->bla[2*con] = a1;
1269 li->bla[2*con+1] = a2;
1270 /* Construct the constraint connection matrix blbnb */
1271 for(k=at2con.index[a1-start]; k<at2con.index[a1-start+1]; k++)
1273 concon = at2con.a[k];
1276 if (nconnect >= ncc_alloc)
1278 ncc_alloc = over_alloc_small(nconnect+1);
1279 srenew(li->blbnb,ncc_alloc);
1281 li->blbnb[nconnect++] = concon;
1284 for(k=at2con.index[a2-start]; k<at2con.index[a2-start+1]; k++)
1286 concon = at2con.a[k];
1289 if (nconnect+1 > ncc_alloc)
1291 ncc_alloc = over_alloc_small(nconnect+1);
1292 srenew(li->blbnb,ncc_alloc);
1294 li->blbnb[nconnect++] = concon;
1297 li->blnr[con+1] = nconnect;
1301 /* Order the blbnb matrix to optimize memory access */
1302 qsort(&(li->blbnb[li->blnr[con]]),li->blnr[con+1]-li->blnr[con],
1303 sizeof(li->blbnb[0]),int_comp);
1305 /* Increase the constraint count */
1310 done_blocka(&at2con);
1312 /* This is the real number of constraints,
1313 * without dynamics the flexible constraints are not present.
1317 li->ncc = li->blnr[con];
1320 /* Since the matrix is static, we can free some memory */
1321 ncc_alloc = li->ncc;
1322 srenew(li->blbnb,ncc_alloc);
1325 if (ncc_alloc > li->ncc_alloc)
1327 li->ncc_alloc = ncc_alloc;
1328 srenew(li->blmf,li->ncc_alloc);
1329 srenew(li->blmf1,li->ncc_alloc);
1330 srenew(li->tmpncc,li->ncc_alloc);
1335 fprintf(debug,"Number of constraints is %d, couplings %d\n",
1342 li->th[0].b1 = li->nc;
1346 lincs_thread_setup(li,md->nr);
1349 set_lincs_matrix(li,md->invmass,md->lambda);
1352 static void lincs_warning(FILE *fplog,
1353 gmx_domdec_t *dd,rvec *x,rvec *xprime,t_pbc *pbc,
1354 int ncons,int *bla,real *bllen,real wangle,
1355 int maxwarn,int *warncount)
1359 real wfac,d0,d1,cosine;
1362 wfac=cos(DEG2RAD*wangle);
1364 sprintf(buf,"bonds that rotated more than %g degrees:\n"
1365 " atom 1 atom 2 angle previous, current, constraint length\n",
1367 fprintf(stderr,"%s",buf);
1370 fprintf(fplog,"%s",buf);
1373 for(b=0;b<ncons;b++)
1379 pbc_dx_aiuc(pbc,x[i],x[j],v0);
1380 pbc_dx_aiuc(pbc,xprime[i],xprime[j],v1);
1384 rvec_sub(x[i],x[j],v0);
1385 rvec_sub(xprime[i],xprime[j],v1);
1389 cosine = iprod(v0,v1)/(d0*d1);
1392 sprintf(buf," %6d %6d %5.1f %8.4f %8.4f %8.4f\n",
1393 ddglatnr(dd,i),ddglatnr(dd,j),
1394 RAD2DEG*acos(cosine),d0,d1,bllen[b]);
1395 fprintf(stderr,"%s",buf);
1398 fprintf(fplog,"%s",buf);
1400 if (!gmx_isfinite(d1))
1402 gmx_fatal(FARGS,"Bond length not finite.");
1408 if (*warncount > maxwarn)
1410 too_many_constraint_warnings(econtLINCS,*warncount);
1414 static void cconerr(gmx_domdec_t *dd,
1415 int ncons,int *bla,real *bllen,rvec *x,t_pbc *pbc,
1416 real *ncons_loc,real *ssd,real *max,int *imax)
1418 real len,d,ma,ssd2,r2;
1419 int *nlocat,count,b,im;
1422 if (dd && dd->constraints)
1424 nlocat = dd_constraints_nlocalatoms(dd);
1435 for(b=0;b<ncons;b++)
1439 pbc_dx_aiuc(pbc,x[bla[2*b]],x[bla[2*b+1]],dx);
1442 rvec_sub(x[bla[2*b]],x[bla[2*b+1]],dx);
1445 len = r2*gmx_invsqrt(r2);
1446 d = fabs(len/bllen[b]-1);
1447 if (d > ma && (nlocat==NULL || nlocat[b]))
1459 ssd2 += nlocat[b]*d*d;
1464 *ncons_loc = (nlocat ? 0.5 : 1)*count;
1465 *ssd = (nlocat ? 0.5 : 1)*ssd2;
1470 static void dump_conf(gmx_domdec_t *dd,struct gmx_lincsdata *li,
1472 char *name,gmx_bool bAll,rvec *x,matrix box)
1478 dd_get_constraint_range(dd,&ac0,&ac1);
1480 sprintf(str,"%s_%d_%d_%d.pdb",name,dd->ci[XX],dd->ci[YY],dd->ci[ZZ]);
1481 fp = gmx_fio_fopen(str,"w");
1482 fprintf(fp,"CRYST1%9.3f%9.3f%9.3f%7.2f%7.2f%7.2f P 1 1\n",
1483 10*norm(box[XX]),10*norm(box[YY]),10*norm(box[ZZ]),
1485 for(i=0; i<ac1; i++)
1487 if (i < dd->nat_home || (bAll && i >= ac0 && i < ac1))
1489 fprintf(fp,"%-6s%5u %-4.4s%3.3s %c%4d %8.3f%8.3f%8.3f%6.2f%6.2f\n",
1490 "ATOM",ddglatnr(dd,i),"C","ALA",' ',i+1,
1491 10*x[i][XX],10*x[i][YY],10*x[i][ZZ],
1492 1.0,i<dd->nat_tot ? 0.0 : 1.0);
1497 for(i=0; i<li->nc; i++)
1499 fprintf(fp,"CONECT%5d%5d\n",
1500 ddglatnr(dd,li->bla[2*i]),
1501 ddglatnr(dd,li->bla[2*i+1]));
1507 gmx_bool constrain_lincs(FILE *fplog,gmx_bool bLog,gmx_bool bEner,
1509 gmx_large_int_t step,
1510 struct gmx_lincsdata *lincsd,t_mdatoms *md,
1512 rvec *x,rvec *xprime,rvec *min_proj,
1513 matrix box,t_pbc *pbc,
1514 real lambda,real *dvdlambda,
1516 gmx_bool bCalcVir,tensor vir_r_m_dr,
1519 int maxwarn,int *warncount)
1521 char buf[STRLEN],buf2[22],buf3[STRLEN];
1522 int i,warn,p_imax,error;
1523 real ncons_loc,p_ssd,p_max=0;
1529 if (lincsd->nc == 0 && cr->dd == NULL)
1533 lincsd->rmsd_data[0] = 0;
1534 if (ir->eI == eiSD2 && v == NULL)
1542 lincsd->rmsd_data[i] = 0;
1548 if (econq == econqCoord)
1550 if (ir->efep != efepNO)
1552 if (md->nMassPerturbed && lincsd->matlam != md->lambda)
1554 set_lincs_matrix(lincsd,md->invmass,md->lambda);
1557 for(i=0; i<lincsd->nc; i++)
1559 lincsd->bllen[i] = lincsd->bllen0[i] + lambda*lincsd->ddist[i];
1563 if (lincsd->ncg_flex)
1565 /* Set the flexible constraint lengths to the old lengths */
1568 for(i=0; i<lincsd->nc; i++)
1570 if (lincsd->bllen[i] == 0) {
1571 pbc_dx_aiuc(pbc,x[lincsd->bla[2*i]],x[lincsd->bla[2*i+1]],dx);
1572 lincsd->bllen[i] = norm(dx);
1578 for(i=0; i<lincsd->nc; i++)
1580 if (lincsd->bllen[i] == 0)
1583 sqrt(distance2(x[lincsd->bla[2*i]],
1584 x[lincsd->bla[2*i+1]]));
1592 cconerr(cr->dd,lincsd->nc,lincsd->bla,lincsd->bllen,xprime,pbc,
1593 &ncons_loc,&p_ssd,&p_max,&p_imax);
1596 /* This warn var can be updated by multiple threads
1597 * at the same time. But as we only need to detect
1598 * if a warning occured or not, this is not an issue.
1602 /* The OpenMP parallel region of constrain_lincs for coords */
1603 #pragma omp parallel num_threads(lincsd->nth)
1605 int th=gmx_omp_get_thread_num();
1607 clear_mat(lincsd->th[th].vir_r_m_dr);
1609 do_lincs(x,xprime,box,pbc,lincsd,th,
1611 bCalcVir || (ir->efep != efepNO),
1612 ir->LincsWarnAngle,&warn,
1614 th==0 ? vir_r_m_dr : lincsd->th[th].vir_r_m_dr);
1617 if (ir->efep != efepNO)
1621 dt_2 = 1.0/(ir->delta_t*ir->delta_t);
1622 for(i=0; (i<lincsd->nc); i++)
1624 dvdl -= lincsd->mlambda[i]*dt_2*lincsd->ddist[i];
1629 if (bLog && fplog && lincsd->nc > 0)
1631 fprintf(fplog," Rel. Constraint Deviation: RMS MAX between atoms\n");
1632 fprintf(fplog," Before LINCS %.6f %.6f %6d %6d\n",
1633 sqrt(p_ssd/ncons_loc),p_max,
1634 ddglatnr(cr->dd,lincsd->bla[2*p_imax]),
1635 ddglatnr(cr->dd,lincsd->bla[2*p_imax+1]));
1639 cconerr(cr->dd,lincsd->nc,lincsd->bla,lincsd->bllen,xprime,pbc,
1640 &ncons_loc,&p_ssd,&p_max,&p_imax);
1641 /* Check if we are doing the second part of SD */
1642 if (ir->eI == eiSD2 && v == NULL)
1650 lincsd->rmsd_data[0] = ncons_loc;
1651 lincsd->rmsd_data[i] = p_ssd;
1655 lincsd->rmsd_data[0] = 0;
1656 lincsd->rmsd_data[1] = 0;
1657 lincsd->rmsd_data[2] = 0;
1659 if (bLog && fplog && lincsd->nc > 0)
1662 " After LINCS %.6f %.6f %6d %6d\n\n",
1663 sqrt(p_ssd/ncons_loc),p_max,
1664 ddglatnr(cr->dd,lincsd->bla[2*p_imax]),
1665 ddglatnr(cr->dd,lincsd->bla[2*p_imax+1]));
1672 cconerr(cr->dd,lincsd->nc,lincsd->bla,lincsd->bllen,xprime,pbc,
1673 &ncons_loc,&p_ssd,&p_max,&p_imax);
1676 sprintf(buf3," in simulation %d", cr->ms->sim);
1682 sprintf(buf,"\nStep %s, time %g (ps) LINCS WARNING%s\n"
1683 "relative constraint deviation after LINCS:\n"
1684 "rms %.6f, max %.6f (between atoms %d and %d)\n",
1685 gmx_step_str(step,buf2),ir->init_t+step*ir->delta_t,
1687 sqrt(p_ssd/ncons_loc),p_max,
1688 ddglatnr(cr->dd,lincsd->bla[2*p_imax]),
1689 ddglatnr(cr->dd,lincsd->bla[2*p_imax+1]));
1692 fprintf(fplog,"%s",buf);
1694 fprintf(stderr,"%s",buf);
1695 lincs_warning(fplog,cr->dd,x,xprime,pbc,
1696 lincsd->nc,lincsd->bla,lincsd->bllen,
1697 ir->LincsWarnAngle,maxwarn,warncount);
1699 bOK = (p_max < 0.5);
1702 if (lincsd->ncg_flex) {
1703 for(i=0; (i<lincsd->nc); i++)
1704 if (lincsd->bllen0[i] == 0 && lincsd->ddist[i] == 0)
1705 lincsd->bllen[i] = 0;
1710 /* The OpenMP parallel region of constrain_lincs for derivatives */
1711 #pragma omp parallel num_threads(lincsd->nth)
1713 int th=gmx_omp_get_thread_num();
1715 do_lincsp(x,xprime,min_proj,pbc,lincsd,th,
1716 md->invmass,econq,ir->efep != efepNO ? dvdlambda : NULL,
1717 bCalcVir,th==0 ? vir_r_m_dr : lincsd->th[th].vir_r_m_dr);
1721 if (bCalcVir && lincsd->nth > 1)
1723 for(i=1; i<lincsd->nth; i++)
1725 m_add(vir_r_m_dr,lincsd->th[i].vir_r_m_dr,vir_r_m_dr);
1729 /* count assuming nit=1 */
1730 inc_nrnb(nrnb,eNR_LINCS,lincsd->nc);
1731 inc_nrnb(nrnb,eNR_LINCSMAT,(2+lincsd->nOrder)*lincsd->ncc);
1732 if (lincsd->ntriangle > 0)
1734 inc_nrnb(nrnb,eNR_LINCSMAT,lincsd->nOrder*lincsd->ncc_triangle);
1738 inc_nrnb(nrnb,eNR_CONSTR_V,lincsd->nc*2);
1742 inc_nrnb(nrnb,eNR_CONSTR_VIR,lincsd->nc);