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re PR target/60697 ([aarch64] LRA ICE (Segfault) while building 435.gromacs)

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2014-03-28  Vladimir Makarov  <vmakarov@redhat.com>

	PR target/60697
	* lra-constraints.c (index_part_to_reg): New.
	(process_address): Use it.

2014-03-28  Vladimir Makarov  <vmakarov@redhat.com>

	PR target/60697
	* gcc.target/aarch64/pr60697.c: New.

From-SVN: r208926
This commit is contained in:
Vladimir Makarov 2014-03-28 22:14:36 +00:00 committed by Vladimir Makarov
parent 4bb66ef337
commit 6e071b1e8f
4 changed files with 676 additions and 1 deletions
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6
gcc/ChangeLog
View File

@ -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>

28
gcc/lra-constraints.c
View File

@ -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;

5
gcc/testsuite/ChangeLog
View File

@ -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

638
gcc/testsuite/gcc.target/aarch64/pr60697.c Normal file
View File

@ -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);
}