diff options
| -rw-r--r-- | gcc/ChangeLog | 6 | ||||
| -rw-r--r-- | gcc/lra-constraints.c | 28 | ||||
| -rw-r--r-- | gcc/testsuite/ChangeLog | 5 | ||||
| -rw-r--r-- | gcc/testsuite/gcc.target/aarch64/pr60697.c | 638 |
4 files changed, 676 insertions, 1 deletions
diff --git a/gcc/ChangeLog b/gcc/ChangeLog index 78b3e5c89a3..d68adcf338e 100644 --- a/gcc/ChangeLog +++ b/gcc/ChangeLog @@ -1,3 +1,9 @@ +2014-03-28 Vladimir Makarov <vmakarov@redhat.com> + + PR target/60697 + * lra-constraints.c (index_part_to_reg): New. + (process_address): Use it. + 2014-03-27 Jeff Law <law@redhat.com> Jakub Jelinek <jakub@redhat.com> diff --git a/gcc/lra-constraints.c b/gcc/lra-constraints.c index ba4d489e9e5..cfc3d7eaaee 100644 --- a/gcc/lra-constraints.c +++ b/gcc/lra-constraints.c @@ -2631,6 +2631,20 @@ base_plus_disp_to_reg (struct address_info *ad) return new_reg; } +/* Make reload of index part of address AD. Return the new + pseudo. */ +static rtx +index_part_to_reg (struct address_info *ad) +{ + rtx new_reg; + + new_reg = lra_create_new_reg (GET_MODE (*ad->index), NULL_RTX, + INDEX_REG_CLASS, "index term"); + expand_mult (GET_MODE (*ad->index), *ad->index_term, + GEN_INT (get_index_scale (ad)), new_reg, 1); + return new_reg; +} + /* Return true if we can add a displacement to address AD, even if that makes the address invalid. The fix-up code requires any new address to be the sum of the BASE_TERM, INDEX and DISP_TERM fields. */ @@ -2935,7 +2949,7 @@ process_address (int nop, rtx *before, rtx *after) emit_insn (insns); *ad.inner = new_reg; } - else + else if (ad.disp_term != NULL) { /* base + scale * index + disp => new base + scale * index, case (1) above. */ @@ -2943,6 +2957,18 @@ process_address (int nop, rtx *before, rtx *after) *ad.inner = simplify_gen_binary (PLUS, GET_MODE (new_reg), new_reg, *ad.index); } + else + { + /* base + scale * index => base + new_reg, + case (1) above. + Index part of address may become invalid. For example, we + changed pseudo on the equivalent memory and a subreg of the + pseudo onto the memory of different mode for which the scale is + prohibitted. */ + new_reg = index_part_to_reg (&ad); + *ad.inner = simplify_gen_binary (PLUS, GET_MODE (new_reg), + *ad.base_term, new_reg); + } *before = get_insns (); end_sequence (); return true; diff --git a/gcc/testsuite/ChangeLog b/gcc/testsuite/ChangeLog index 7601833bd11..fa427966cf8 100644 --- a/gcc/testsuite/ChangeLog +++ b/gcc/testsuite/ChangeLog @@ -1,3 +1,8 @@ +2014-03-28 Vladimir Makarov <vmakarov@redhat.com> + + PR target/60697 + * gcc.target/aarch64/pr60697.c: New. + 2014-03-27 Jeff Law <law@redhat.com> PR target/60648 diff --git a/gcc/testsuite/gcc.target/aarch64/pr60697.c b/gcc/testsuite/gcc.target/aarch64/pr60697.c new file mode 100644 index 00000000000..57ccecb1dad --- /dev/null +++ b/gcc/testsuite/gcc.target/aarch64/pr60697.c @@ -0,0 +1,638 @@ +/* { dg-do compile } */ +/* { dg-options "-w -O3 -mcpu=cortex-a53" } */ +typedef struct __sFILE __FILE; +typedef __FILE FILE; +typedef int atom_id; +typedef float real; +typedef real rvec[3]; +typedef real matrix[3][3]; +enum { + ebCGS,ebMOLS,ebSBLOCKS,ebNR +}; +enum { + efepNO, efepYES, efepNR +}; +enum { + esolNO, esolMNO, esolWATER, esolWATERWATER, esolNR +}; +typedef struct { + int nr; + atom_id *index; + atom_id *a; +} t_block; +enum { + F_LJ, + F_LJLR, + F_SR, + F_LR, + F_DVDL, +}; +typedef struct { + t_block excl; +} t_atoms; +typedef struct { + t_atoms atoms; + t_block blocks[ebNR]; +} t_topology; +typedef struct { +} t_nsborder; +extern FILE *debug; +typedef struct { +} t_nrnb; +typedef struct { + int nri,maxnri; + int nrj,maxnrj; + int maxlen; + int solvent; + int *gid; + int *jindex; + atom_id *jjnr; + int *nsatoms; +} t_nblist; +typedef struct { + int nrx,nry,nrz; +} t_grid; +typedef struct { +} t_commrec; +enum { eNL_VDWQQ, eNL_VDW, eNL_QQ, + eNL_VDWQQ_FREE, eNL_VDW_FREE, eNL_QQ_FREE, + eNL_VDWQQ_SOLMNO, eNL_VDW_SOLMNO, eNL_QQ_SOLMNO, + eNL_VDWQQ_WATER, eNL_QQ_WATER, + eNL_VDWQQ_WATERWATER, eNL_QQ_WATERWATER, + eNL_NR }; +typedef struct { + real rlist,rlistlong; + real rcoulomb_switch,rcoulomb; + real rvdw_switch,rvdw; + int efep; + int cg0,hcg; + int *solvent_type; + int *mno_index; + rvec *cg_cm; + t_nblist nlist_sr[eNL_NR]; + t_nblist nlist_lr[eNL_NR]; + int bTwinRange; + rvec *f_twin; + int *eg_excl; +} t_forcerec; +typedef struct { + real *chargeA,*chargeB,*chargeT; + int *bPerturbed; + int *typeA,*typeB; + unsigned short *cTC,*cENER,*cACC,*cFREEZE,*cXTC,*cVCM; +} t_mdatoms; +enum { egCOUL, egLJ, egBHAM, egLR, egLJLR, egCOUL14, egLJ14, egNR }; +typedef struct { + real *ee[egNR]; +} t_grp_ener; +typedef struct { + t_grp_ener estat; +} t_groups; +typedef unsigned long t_excl; +static void reset_nblist(t_nblist *nl) +{ + nl->nri = 0; + nl->nrj = 0; + nl->maxlen = 0; + if (nl->maxnri > 0) { + nl->gid[0] = -1; + if (nl->maxnrj > 1) { + nl->jindex[0] = 0; + nl->jindex[1] = 0; + } + } +} +static void reset_neighbor_list(t_forcerec *fr,int bLR,int eNL) +{ + reset_nblist(&(fr->nlist_lr[eNL])); +} +static void close_i_nblist(t_nblist *nlist) +{ + int nri = nlist->nri; + int len; + nlist->jindex[nri+1] = nlist->nrj; + len=nlist->nrj - nlist->jindex[nri]; + if (nlist->solvent==esolMNO) + len *= nlist->nsatoms[3*nri]; + if(len > nlist->maxlen) + nlist->maxlen = len; +} +static void close_nblist(t_nblist *nlist) +{ + if (nlist->maxnri > 0) { + int nri = nlist->nri; + if ((nlist->jindex[nri+1] > nlist->jindex[nri]) && + (nlist->gid[nri] != -1)) { + nlist->nri++; + nlist->jindex[nri+2] = nlist->nrj; + } + } +} +static void close_neighbor_list(t_forcerec *fr,int bLR,int eNL) +{ + close_nblist(&(fr->nlist_lr[eNL])); +} +static void add_j_to_nblist(t_nblist *nlist,atom_id j_atom) +{ + int nrj=nlist->nrj; + nlist->jjnr[nrj] = j_atom; + nlist->nrj ++; +} +static void put_in_list(int bHaveLJ[], + int ngid,t_mdatoms *md, + int icg,int jgid,int nj,atom_id jjcg[], + atom_id index[], + t_excl bExcl[],int shift, + t_forcerec *fr,int bLR, + int bVDWOnly,int bCoulOnly) +{ + t_nblist *vdwc,*vdw,*coul; + t_nblist *vdwc_ww=((void *)0),*coul_ww=((void *)0); + t_nblist *vdwc_free=((void *)0),*vdw_free=((void *)0),*coul_free=((void *)0); + int i,j,jcg,igid,gid,ind_ij; + atom_id jj,jj0,jj1,i_atom; + int i0,nicg,len; + int *type,*typeB; + unsigned short *cENER; + real *charge,*chargeB; + real qi,qiB,qq,rlj; + int bWater,bMNO,bFree,bFreeJ,bNotEx,*bPert; + charge = md->chargeA; + chargeB = md->chargeB; + type = md->typeA; + typeB = md->typeB; + cENER = md->cENER; + bPert = md->bPerturbed; + i0 = index[icg]; + nicg = index[icg+1]-i0; + bMNO = (fr->solvent_type[icg] == esolMNO); + if (bLR) { + if (bWater) { + vdw = &fr->nlist_lr[eNL_VDW]; + coul = &fr->nlist_lr[eNL_QQ_WATER]; + vdwc_ww = &fr->nlist_lr[eNL_VDWQQ_WATERWATER]; + } else if(bMNO) { + vdwc = &fr->nlist_lr[eNL_VDWQQ_SOLMNO]; + } + if (fr->efep != efepNO) { + vdw_free = &fr->nlist_lr[eNL_VDW_FREE]; + coul_free = &fr->nlist_lr[eNL_QQ_FREE]; + } + } + else { + if (bWater) { + } else if(bMNO) { + vdwc = &fr->nlist_sr[eNL_VDWQQ_SOLMNO]; + } + if (fr->efep != efepNO) { + vdwc_free = &fr->nlist_sr[eNL_VDWQQ_FREE]; + } + } + if (fr->efep==efepNO) { + if (bWater) { + igid = cENER[i_atom]; + gid = ((igid < jgid) ? (igid*ngid+jgid) : (jgid*ngid+igid)); + if (!bCoulOnly && !bVDWOnly) { + new_i_nblist(vdwc,bLR ? F_LJLR : F_LJ,i_atom,shift,gid,((void *)0)); + new_i_nblist(vdwc_ww,bLR ? F_LJLR : F_LJ,i_atom,shift,gid,((void *)0)); + } + if (!bCoulOnly) + new_i_nblist(vdw,bLR ? F_LJLR : F_LJ,i_atom,shift,gid,((void *)0)); + if (!bVDWOnly) { + new_i_nblist(coul,bLR ? F_LR : F_SR,i_atom,shift,gid,((void *)0)); + new_i_nblist(coul_ww,bLR ? F_LR : F_SR,i_atom,shift,gid,((void *)0)); + } + for(j=0; (j<nj); j++) { + jcg=jjcg[j]; + if (jcg==icg) + jj0 = index[jcg]; + if (bWater && (fr->solvent_type[jcg] == esolWATER)) { + if (bVDWOnly) + add_j_to_nblist(vdw,jj0); + else { + add_j_to_nblist(coul_ww,jj0); + add_j_to_nblist(vdwc_ww,jj0); + } + } else { + jj1 = index[jcg+1]; + if (bCoulOnly) { + for(jj=jj0; (jj<jj1); jj++) { + if (fabs(charge[jj]) > 1.2e-38) + add_j_to_nblist(coul,jj); + } + } else if (bVDWOnly) { + for(jj=jj0; (jj<jj1); jj++) + if (bHaveLJ[type[jj]]) + add_j_to_nblist(vdw,jj); + } else { + for(jj=jj0; (jj<jj1); jj++) { + if (bHaveLJ[type[jj]]) { + if (fabs(charge[jj]) > 1.2e-38) + add_j_to_nblist(vdwc,jj); + add_j_to_nblist(vdw,jj); + } else if (fabs(charge[jj]) > 1.2e-38) + add_j_to_nblist(coul,jj); + } + } + } + } + close_i_nblist(vdw); + close_i_nblist(coul); + close_i_nblist(vdwc); + close_i_nblist(coul_ww); + close_i_nblist(vdwc_ww); + } else if (bMNO) { + igid = cENER[i_atom]; + gid = ((igid < jgid) ? (igid*ngid+jgid) : (jgid*ngid+igid)); + if (!bCoulOnly && !bVDWOnly) + new_i_nblist(vdwc,bLR ? F_LJLR : F_LJ,i_atom,shift,gid, + &(fr->mno_index[icg*3])); + if (!bCoulOnly) + new_i_nblist(vdw,bLR ? F_LR : F_SR,i_atom,shift,gid, + &(fr->mno_index[icg*3])); + if (!bVDWOnly) + new_i_nblist(coul,bLR ? F_LR : F_SR,i_atom,shift,gid, + &(fr->mno_index[icg*3])); + for(j=0; (j<nj); j++) { + jcg=jjcg[j]; + if (jcg == icg) + jj0 = index[jcg]; + jj1=index[jcg+1]; + for(jj=jj0; (jj<jj1); jj++) { + if (bCoulOnly) { + if (fabs(charge[jj]) > 1.2e-38) + add_j_to_nblist(coul,jj); + } else if (bVDWOnly) { + if (bHaveLJ[type[jj]]) + add_j_to_nblist(vdw,jj); + } else { + if (bHaveLJ[type[jj]]) { + if (fabs(charge[jj]) > 1.2e-38) + add_j_to_nblist(vdwc,jj); + add_j_to_nblist(vdw,jj); + } else if (fabs(charge[jj]) > 1.2e-38) + add_j_to_nblist(coul,jj); + } + } + close_i_nblist(vdw); + close_i_nblist(coul); + close_i_nblist(vdwc); + } + } else { + for(i=0; i<nicg; i++) { + igid = cENER[i_atom]; + gid = ((igid < jgid) ? (igid*ngid+jgid) : (jgid*ngid+igid)); + qi = charge[i_atom]; + if (!bCoulOnly && !bVDWOnly) + new_i_nblist(vdwc,bLR ? F_LJLR : F_LJ,i_atom,shift,gid,((void *)0)); + if (!bCoulOnly) + new_i_nblist(vdw,bLR ? F_LR : F_SR,i_atom,shift,gid,((void *)0)); + if (!bVDWOnly) + new_i_nblist(coul,bLR ? F_LR : F_SR,i_atom,shift,gid,((void *)0)); + if (!(bVDWOnly || fabs(qi)<1.2e-38) || !(bCoulOnly || !bHaveLJ[type[i_atom]])) { + for(j=0; (j<nj); j++) { + jcg=jjcg[j]; + if (jcg == icg) + jj0 = i0 + i + 1; + else + jj0 = index[jcg]; + jj1=index[jcg+1]; + for(jj=jj0; jj<jj1; jj++) { + bNotEx = !((int) ((bExcl)[((atom_id) (jj))] & (1<<((atom_id) (i))))); + if (bNotEx) { + if (bCoulOnly) { + if (fabs(charge[jj]) > 1.2e-38) + add_j_to_nblist(coul,jj); + } else if (bVDWOnly) { + if (bHaveLJ[type[jj]]) + add_j_to_nblist(vdw,jj); + } else { + if (bHaveLJ[type[jj]]) { + if (fabs(qi) > 1.2e-38 && (fabs(charge[jj]) > 1.2e-38)) + add_j_to_nblist(vdwc,jj); + add_j_to_nblist(vdw,jj); + } else if (fabs(qi) > 1.2e-38 && (fabs(charge[jj]) > 1.2e-38)) + add_j_to_nblist(coul,jj); + } + } + } + } + } + close_i_nblist(vdw); + close_i_nblist(coul); + close_i_nblist(vdwc); + } + } + } else { + for(i=0; i<nicg; i++) { + igid = cENER[i_atom]; + gid = ((igid < jgid) ? (igid*ngid+jgid) : (jgid*ngid+igid)); + qi = charge[i_atom]; + qiB = chargeB[i_atom]; + if (!bCoulOnly && !bVDWOnly) + new_i_nblist(vdwc,bLR ? F_LJLR : F_LJ,i_atom,shift,gid, + bMNO ? &(fr->mno_index[icg*3]) : ((void *)0)); + if (!bCoulOnly) + new_i_nblist(vdw,bLR ? F_LR : F_SR,i_atom,shift,gid, + bMNO ? &(fr->mno_index[icg*3]) : ((void *)0)); + new_i_nblist(coul,bLR ? F_LR : F_SR,i_atom,shift,gid, + bMNO ? &(fr->mno_index[icg*3]) : ((void *)0)); + new_i_nblist(vdw_free,F_DVDL,i_atom,shift,gid,((void *)0)); + new_i_nblist(coul_free,F_DVDL,i_atom,shift,gid,((void *)0)); + new_i_nblist(vdwc_free,F_DVDL,i_atom,shift,gid,((void *)0)); + if (!(bVDWOnly || (fabs(qi)<1.2e-38 && fabs(qiB)<1.2e-38)) || + !(bCoulOnly || (!bHaveLJ[type[i_atom]] && !bHaveLJ[typeB[i_atom]]))) { + for(j=0; (j<nj); j++) { + jcg=jjcg[j]; + if (jcg == icg) + jj0 = i0 + i + 1; + else + jj0 = index[jcg]; + jj1=index[jcg+1]; + bFree = bPert[i_atom]; + for(jj=jj0; (jj<jj1); jj++) { + bFreeJ = bFree || bPert[jj]; + if ((!bWater && !bMNO) || i==0 || bFreeJ) { + bNotEx = !((int) ((bExcl)[((atom_id) (jj))] & (1<<((atom_id) (i))))); + if (bNotEx) { + if (bFreeJ) { + if (bCoulOnly) + add_j_to_nblist(coul_free,jj); + else if (bVDWOnly) + add_j_to_nblist(vdw_free,jj); + add_j_to_nblist(vdwc_free,jj); + } else if (bCoulOnly) { + add_j_to_nblist(coul,jj); + } else if (bVDWOnly) { + if (bHaveLJ[type[jj]]) + add_j_to_nblist(vdw,jj); + } else { + if (bHaveLJ[type[jj]]) { + if (fabs(qi) > 1.2e-38 && (fabs(charge[jj]) > 1.2e-38)) + add_j_to_nblist(vdwc,jj); + add_j_to_nblist(vdw,jj); + } else if (fabs(qi) > 1.2e-38 && (fabs(charge[jj]) > 1.2e-38)) + add_j_to_nblist(coul,jj); + } + } + } + } + } + } + close_i_nblist(vdw); + close_i_nblist(coul); + close_i_nblist(vdwc); + if (bWater && (i==0)) { + close_i_nblist(coul_ww); + close_i_nblist(vdwc_ww); + } + close_i_nblist(vdw_free); + close_i_nblist(coul_free); + close_i_nblist(vdwc_free); + } + } +} +static void setexcl(atom_id start,atom_id end,t_block *excl,int b, + t_excl bexcl[]) +{ + atom_id i,k; + if (b) { + for(i=start; i<end; i++) { + for(k=excl->index[i]; k<excl->index[i+1]; k++) { + (bexcl)[((atom_id) (excl->a[k]))] |= (1<<((atom_id) (i-start))); + } + } + } +} +int calc_naaj(int icg,int cgtot) +{ + int naaj; + if ((cgtot % 2) == 1) { + naaj = 1+(cgtot/2); + } + else if ((cgtot % 4) == 0) { + if (icg < cgtot/2) { + if ((icg % 2) == 0) + naaj=1+(cgtot/2); + } + else { + if ((icg % 2) == 1) + naaj=1+(cgtot/2); + } + } + else { + if ((icg % 2) == 0) + naaj=1+(cgtot/2); + else + naaj=cgtot/2; + } + return naaj; +} +static void get_dx(int Nx,real gridx,real grid_x,real rc2,real x, + int *dx0,int *dx1,real *dcx2) +{ + real dcx,tmp; + int xgi,xgi0,xgi1,i; + xgi = (int)(Nx+x*grid_x)-Nx; + if (xgi < 0) { + *dx0 = 0; + *dx1 = -1; + } else if (xgi >= Nx) { + *dx0 = Nx; + *dx1 = Nx-1; + } else { + dcx2[xgi] = 0; + *dx0 = xgi; + xgi0 = xgi-1; + *dx1 = xgi; + xgi1 = xgi+1; + } + for(i=xgi0; i>=0; i--) { + dcx = (i+1)*gridx-x; + tmp = dcx*dcx; + if (tmp >= rc2) + *dx0 = i; + dcx2[i] = tmp; + } + for(i=xgi1; i<Nx; i++) { + dcx = i*gridx-x; + tmp = dcx*dcx; + if (tmp >= rc2) + *dx1 = i; + dcx2[i] = tmp; + } +} +static void do_longrange(FILE *log,t_commrec *cr,t_topology *top,t_forcerec *fr, + int ngid,t_mdatoms *md,int icg, + int jgid,int nlr, + atom_id lr[],t_excl bexcl[],int shift, + rvec x[],rvec box_size,t_nrnb *nrnb, + real lambda,real *dvdlambda, + t_groups *grps,int bVDWOnly,int bCoulOnly, + int bDoForces,int bHaveLJ[]) +{ + int i; + for(i=0; (i<eNL_NR); i++) { + if ((fr->nlist_lr[i].nri > fr->nlist_lr[i].maxnri-32) || bDoForces) { + close_neighbor_list(fr,1,i); + do_fnbf(log,cr,fr,x,fr->f_twin,md, + grps->estat.ee[egLJLR],grps->estat.ee[egLR],box_size, + nrnb,lambda,dvdlambda,1,i); + reset_neighbor_list(fr,1,i); + } + } + if (!bDoForces) { + put_in_list(bHaveLJ,ngid,md,icg,jgid,nlr,lr,top->blocks[ebCGS].index, + bexcl,shift,fr, + 1,bVDWOnly,bCoulOnly); + } +} +static int ns5_core(FILE *log,t_commrec *cr,t_forcerec *fr,int cg_index[], + matrix box,rvec box_size,int ngid, + t_topology *top,t_groups *grps, + t_grid *grid,rvec x[],t_excl bexcl[],int *bExcludeAlleg, + t_nrnb *nrnb,t_mdatoms *md, + real lambda,real *dvdlambda, + int bHaveLJ[]) +{ + static atom_id **nl_lr_ljc,**nl_lr_one,**nl_sr=((void *)0); + static int *nlr_ljc,*nlr_one,*nsr; + static real *dcx2=((void *)0),*dcy2=((void *)0),*dcz2=((void *)0); + t_block *cgs=&(top->blocks[ebCGS]); + unsigned short *gid=md->cENER; + int tx,ty,tz,dx,dy,dz,cj; + int dx0,dx1,dy0,dy1,dz0,dz1; + int Nx,Ny,Nz,shift=-1,j,nrj,nns,nn=-1; + real gridx,gridy,gridz,grid_x,grid_y,grid_z; + int icg=-1,iicg,cgsnr,i0,nri,naaj,min_icg,icg_naaj,jjcg,cgj0,jgid; + int bVDWOnly,bCoulOnly; + rvec xi,*cgcm; + real r2,rs2,rvdw2,rcoul2,rm2,rl2,XI,YI,ZI,dcx,dcy,dcz,tmp1,tmp2; + int *i_eg_excl; + int use_twinrange,use_two_cutoffs; + cgsnr = cgs->nr; + rs2 = ((fr->rlist)*(fr->rlist)); + if (fr->bTwinRange) { + rvdw2 = ((fr->rvdw)*(fr->rvdw)); + rcoul2 = ((fr->rcoulomb)*(fr->rcoulomb)); + } else { + } + rm2 = (((rvdw2) < (rcoul2)) ? (rvdw2) : (rcoul2) ); + rl2 = (((rvdw2) > (rcoul2)) ? (rvdw2) : (rcoul2) ); + use_twinrange = (rs2 < rm2); + use_two_cutoffs = (rm2 < rl2); + bVDWOnly = (rvdw2 > rcoul2); + bCoulOnly = !bVDWOnly; + if (nl_sr == ((void *)0)) { + (nl_sr)=save_calloc("nl_sr","ns.c",1341, (ngid),sizeof(*(nl_sr))); + (nsr)=save_calloc("nsr","ns.c",1343, (ngid),sizeof(*(nsr))); + (nlr_ljc)=save_calloc("nlr_ljc","ns.c",1344, (ngid),sizeof(*(nlr_ljc))); + (nlr_one)=save_calloc("nlr_one","ns.c",1345, (ngid),sizeof(*(nlr_one))); + if (use_twinrange) + (nl_lr_ljc)=save_calloc("nl_lr_ljc","ns.c",1349, (ngid),sizeof(*(nl_lr_ljc))); + if (use_two_cutoffs) + (nl_lr_one)=save_calloc("nl_lr_one","ns.c",1353, (ngid),sizeof(*(nl_lr_one))); + for(j=0; (j<ngid); j++) { + (nl_sr[j])=save_calloc("nl_sr[j]","ns.c",1356, (1024),sizeof(*(nl_sr[j]))); + if (use_twinrange) + (nl_lr_ljc[j])=save_calloc("nl_lr_ljc[j]","ns.c",1358, (1024),sizeof(*(nl_lr_ljc[j]))); + if (use_two_cutoffs) + (nl_lr_one[j])=save_calloc("nl_lr_one[j]","ns.c",1360, (1024),sizeof(*(nl_lr_one[j]))); + } + if (debug) + fprintf(debug,"ns5_core: rs2 = %g, rvdw2 = %g, rcoul2 = %g (nm^2)\n", + rs2,rvdw2,rcoul2); + } + cgcm = fr->cg_cm; + Nx = grid->nrx; + Ny = grid->nry; + if (dcx2 == ((void *)0)) { + (dcx2)=save_calloc("dcx2","ns.c",1379, (Nx*2),sizeof(*(dcx2))); + (dcy2)=save_calloc("dcy2","ns.c",1380, (Ny*2),sizeof(*(dcy2))); + (dcz2)=save_calloc("dcz2","ns.c",1381, (Nz*2),sizeof(*(dcz2))); + } + gridx = box[0][0]/grid->nrx; + gridy = box[1][1]/grid->nry; + gridz = box[2][2]/grid->nrz; + grid_x = 1/gridx; + grid_y = 1/gridy; + grid_z = 1/gridz; + for(iicg=fr->cg0; (iicg < fr->hcg); iicg++) { + icg = cg_index[iicg]; + if (icg != iicg) + fatal_error(0,"icg = %d, iicg = %d, file %s, line %d",icg,iicg,"ns.c", + 1408); + if(bExcludeAlleg[icg]) + i_eg_excl = fr->eg_excl + ngid*gid[cgs->index[icg]]; + setexcl(cgs->index[icg],cgs->index[icg+1],&top->atoms.excl,1,bexcl); + naaj = calc_naaj(icg,cgsnr); + icg_naaj = icg+naaj; + for (tz=-1; tz<=1; tz++) { + ZI = cgcm[icg][2]+tz*box[2][2]; + get_dx(Nz,gridz,grid_z,rcoul2,ZI,&dz0,&dz1,dcz2); + if (dz0 > dz1) + for (ty=-1; ty<=1; ty++) { + YI = cgcm[icg][1]+ty*box[1][1]+tz*box[2][1]; + get_dx(Ny,gridy,grid_y,rcoul2,YI,&dy0,&dy1,dcy2); + for (tx=-1; tx<=1; tx++) { + get_dx(Nx,gridx,grid_x,rcoul2,XI,&dx0,&dx1,dcx2); + shift=((2*1 +1)*((2*1 +1)*((tz)+1)+(ty)+1)+(tx)+1); + for (dx=dx0; (dx<=dx1); dx++) { + for (dy=dy0; (dy<=dy1); dy++) { + for (dz=dz0; (dz<=dz1); dz++) { + if (tmp2 > dcz2[dz]) { + for (j=0; (j<nrj); j++) { + if (((jjcg >= icg) && (jjcg < icg_naaj)) || + ((jjcg < min_icg))) { + if (r2 < rl2) { + if (!i_eg_excl[jgid]) { + if (r2 < rs2) { + if (nsr[jgid] >= 1024) { + put_in_list(bHaveLJ,ngid,md,icg,jgid, + nsr[jgid],nl_sr[jgid], + cgs->index, bexcl, + shift,fr,0,0,0); + } + } else if (r2 < rm2) { + } else if (use_two_cutoffs) { + if (nlr_one[jgid] >= 1024) { + do_longrange(log,cr,top,fr,ngid,md,icg,jgid, + nlr_one[jgid], + nl_lr_one[jgid],bexcl,shift,x, + box_size,nrnb, + lambda,dvdlambda,grps, + bVDWOnly,bCoulOnly,0, + bHaveLJ); + } + } + } + } + } + } + } + } + } + } + } + } + } + } +} +int search_neighbours(FILE *log,t_forcerec *fr, + rvec x[],matrix box, + t_topology *top,t_groups *grps, + t_commrec *cr,t_nsborder *nsb, + t_nrnb *nrnb,t_mdatoms *md, + real lambda,real *dvdlambda) +{ + static t_grid *grid=((void *)0); + static t_excl *bexcl; + static int *bHaveLJ; + static int *cg_index=((void *)0),*slab_index=((void *)0); + static int *bExcludeAlleg; + rvec box_size; + int i,j,m,ngid; + int nsearch; + nsearch = ns5_core(log,cr,fr,cg_index,box,box_size,ngid,top,grps, + grid,x,bexcl,bExcludeAlleg,nrnb,md,lambda,dvdlambda,bHaveLJ); +} |