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38 /* This file is completely threadsafe - keep it that way! */
50 #include "gmx_fatal.h"
57 #define header "Neighborlist:"
59 static void write_nblist(FILE *out,gmx_domdec_t *dd,t_nblist *nblist,int nDNL)
61 int i,nii,ii,j,zi,zj0,zj1,aj,zj,nj;
62 int ca1[DD_MAXZONE],np[DD_MAXZONE];
63 gmx_domdec_zones_t *dd_zones;
65 if (nblist->nri > 0) {
66 fprintf(out,"ielec: %d, ivdw: %d, free_energy: %d, Solvent opt: %s\n",
67 nblist->ielec,nblist->ivdw,nblist->free_energy,
68 gmx_nblist_geometry_names[nblist->igeometry]);
69 fprintf(out,"nri: %d npair: %d\n",nblist->nri,nblist->nrj);
71 dd_zones = domdec_zones(dd);
73 for(zi=0; zi<dd_zones->n; zi++)
74 ca1[zi] = dd->cgindex[dd_zones->cg_range[zi+1]];
76 for(zi=0; zi<dd_zones->nizone; zi++) {
77 zj0 = dd_zones->izone[zi].j0;
78 zj1 = dd_zones->izone[zi].j1;
79 for(zj=zj0; zj<zj1; zj++)
81 while(i < nblist->nri && nblist->iinr[i] < ca1[zi]) {
82 for(j=nblist->jindex[i]; (j<nblist->jindex[i+1]); j++) {
91 fprintf(out,"DD zone %d:",zi);
92 for(zj=zj0; zj<zj1; zj++)
93 fprintf(out," %d %d",zj,np[zj]);
98 for(i=0; i<nblist->nri; i++) {
100 if (nDNL >= 3 && nblist->igeometry != GMX_NBLIST_GEOMETRY_PARTICLE_PARTICLE)
102 nj = nblist->jindex[i+1] - nblist->jindex[i];
103 fprintf(out,"i: %d shift: %d gid: %d nj: %d\n",
104 ddglatnr(dd,nblist->iinr[i]),
105 nblist->shift[i],nblist->gid[i],nj);
106 for(ii=0; ii<nii; ii++) {
107 for(j=nblist->jindex[i]; (j<nblist->jindex[i+1]); j++) {
108 fprintf(out," i: %5d j: %5d\n",
109 ddglatnr(dd,nblist->iinr[i]+ii),
110 ddglatnr(dd,nblist->jjnr[j]));
119 static void set_mat(FILE *fp,int **mat,int i0,int ni,int j0,int nj,
120 gmx_bool bSymm,int shift)
124 for(i=i0; (i<i0+ni); i++) {
125 for(j=j0; (j<j0+nj); j++) {
127 fprintf(fp,"mat[%d][%d] changing from %d to %d\n",
128 i,j,mat[i][j],shift+1);
131 mat[j][i] = 27-shift;
138 void dump_nblist(FILE *out,t_commrec *cr,t_forcerec *fr,int nDNL)
141 static FILE *fp=NULL;
147 sprintf(buf,"nlist_n%d.txt",cr->nodeid);
149 sprintf(buf,"nlist.txt");
151 fp = gmx_fio_fopen(buf,"w");
153 fprintf(fp,"%s\n",header);
155 for(n=0; (n<fr->nnblists); n++)
156 for(i=0; (i<eNL_NR); i++)
157 write_nblist(fp,cr->dd,&fr->nblists[n].nlist_sr[i],nDNL);
162 fprintf(out,"%s\n",header);
164 for(n=0; (n<fr->nnblists); n++)
165 for(i=0; (i<eNL_NR); i++)
166 write_nblist(out,cr->dd,&fr->nblists[n].nlist_sr[i],nDNL);