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33 * GROwing Monsters And Cloning Shrimps
35 /* This file is completely threadsafe - keep it that way! */
47 #include "gmx_fatal.h"
54 #define header "Neighborlist:"
56 static void write_nblist(FILE *out,gmx_domdec_t *dd,t_nblist *nblist,int nDNL)
58 int i,nii,ii,j,zi,zj0,zj1,aj,zj,nj;
59 int ca1[DD_MAXZONE],np[DD_MAXZONE];
60 gmx_domdec_zones_t *dd_zones;
62 if (nblist->nri > 0) {
63 fprintf(out,"ielec: %d, ivdw: %d, type: %d, Solvent opt: %s\n",
64 nblist->ielec,nblist->ivdw,nblist->type,
65 gmx_nblist_geometry_names[nblist->igeometry]);
66 fprintf(out,"nri: %d npair: %d\n",nblist->nri,nblist->nrj);
68 dd_zones = domdec_zones(dd);
70 for(zi=0; zi<dd_zones->n; zi++)
71 ca1[zi] = dd->cgindex[dd_zones->cg_range[zi+1]];
73 for(zi=0; zi<dd_zones->nizone; zi++) {
74 zj0 = dd_zones->izone[zi].j0;
75 zj1 = dd_zones->izone[zi].j1;
76 for(zj=zj0; zj<zj1; zj++)
78 while(i < nblist->nri && nblist->iinr[i] < ca1[zi]) {
79 for(j=nblist->jindex[i]; (j<nblist->jindex[i+1]); j++) {
88 fprintf(out,"DD zone %d:",zi);
89 for(zj=zj0; zj<zj1; zj++)
90 fprintf(out," %d %d",zj,np[zj]);
95 for(i=0; i<nblist->nri; i++) {
97 if (nDNL >= 3 && nblist->igeometry != GMX_NBLIST_GEOMETRY_PARTICLE_PARTICLE)
99 nj = nblist->jindex[i+1] - nblist->jindex[i];
100 fprintf(out,"i: %d shift: %d gid: %d nj: %d\n",
101 ddglatnr(dd,nblist->iinr[i]),
102 nblist->shift[i],nblist->gid[i],nj);
103 for(ii=0; ii<nii; ii++) {
104 for(j=nblist->jindex[i]; (j<nblist->jindex[i+1]); j++) {
105 fprintf(out," i: %5d j: %5d\n",
106 ddglatnr(dd,nblist->iinr[i]+ii),
107 ddglatnr(dd,nblist->jjnr[j]));
116 static void set_mat(FILE *fp,int **mat,int i0,int ni,int j0,int nj,
117 gmx_bool bSymm,int shift)
121 for(i=i0; (i<i0+ni); i++) {
122 for(j=j0; (j<j0+nj); j++) {
124 fprintf(fp,"mat[%d][%d] changing from %d to %d\n",
125 i,j,mat[i][j],shift+1);
128 mat[j][i] = 27-shift;
135 void dump_nblist(FILE *out,t_commrec *cr,t_forcerec *fr,int nDNL)
138 static FILE *fp=NULL;
144 sprintf(buf,"nlist_n%d.txt",cr->nodeid);
146 sprintf(buf,"nlist.txt");
148 fp = gmx_fio_fopen(buf,"w");
150 fprintf(fp,"%s\n",header);
152 for(n=0; (n<fr->nnblists); n++)
153 for(i=0; (i<eNL_NR); i++)
154 write_nblist(fp,cr->dd,&fr->nblists[n].nlist_sr[i],nDNL);
159 fprintf(out,"%s\n",header);
161 for(n=0; (n<fr->nnblists); n++)
162 for(i=0; (i<eNL_NR); i++)
163 write_nblist(out,cr->dd,&fr->nblists[n].nlist_sr[i],nDNL);