int dd_make_local_constraints(gmx_domdec_t *dd, int at_start,
const struct gmx_mtop_t *mtop,
const int *cginfo,
gmx_constr_t constr, int nrec,
t_ilist *il_local)
{
gmx_domdec_constraints_t *dc;
t_ilist *ilc_local, *ils_local;
ind_req_t *ireq;
const t_blocka *at2con_mt;
const int **at2settle_mt;
gmx_hash_t *ga2la_specat;
int at_end, i, j;
t_iatom *iap;
// This code should not be called unless this condition is true,
// because that's the only time init_domdec_constraints is
// called...
GMX_RELEASE_ASSERT(dd->bInterCGcons || dd->bInterCGsettles, "dd_make_local_constraints called when there are no local constraints");
// ... and init_domdec_constraints always sets
// dd->constraint_comm...
GMX_RELEASE_ASSERT(dd->constraint_comm, "Invalid use of dd_make_local_constraints before construction of constraint_comm");
// ... which static analysis needs to be reassured about, because
// otherwise, when dd->bInterCGsettles is
// true. dd->constraint_comm is unilaterally dereferenced before
// the call to atoms_to_settles.
dc = dd->constraints;
ilc_local = &il_local[F_CONSTR];
ils_local = &il_local[F_SETTLE];
dc->ncon = 0;
ilc_local->nr = 0;
if (dd->constraint_comm)
{
at2con_mt = atom2constraints_moltype(constr);
ireq = &dd->constraint_comm->ireq[0];
ireq->n = 0;
}
else
{
// Currently unreachable
at2con_mt = NULL;
ireq = NULL;
}
if (dd->bInterCGsettles)
{
at2settle_mt = atom2settle_moltype(constr);
ils_local->nr = 0;
}
else
{
/* Settle works inside charge groups, we assigned them already */
at2settle_mt = NULL;
}
if (at2settle_mt == NULL)
{
atoms_to_constraints(dd, mtop, cginfo, at2con_mt, nrec,
ilc_local, ireq);
}
else
{
int t0_set;
int thread;
/* Do the constraints, if present, on the first thread.
* Do the settles on all other threads.
*/
t0_set = ((at2con_mt != NULL && dc->nthread > 1) ? 1 : 0);
#pragma omp parallel for num_threads(dc->nthread) schedule(static)
for (thread = 0; thread < dc->nthread; thread++)
{
try
{
if (at2con_mt && thread == 0)
{
atoms_to_constraints(dd, mtop, cginfo, at2con_mt, nrec,
ilc_local, ireq);
}
if (thread >= t0_set)
{
int cg0, cg1;
t_ilist *ilst;
ind_req_t *ireqt;
/* Distribute the settle check+assignments over
* dc->nthread or dc->nthread-1 threads.
*/
cg0 = (dd->ncg_home*(thread-t0_set ))/(dc->nthread-t0_set);
cg1 = (dd->ncg_home*(thread-t0_set+1))/(dc->nthread-t0_set);
if (thread == t0_set)
{
ilst = ils_local;
}
else
{
ilst = &dc->ils[thread];
}
ilst->nr = 0;
ireqt = &dd->constraint_comm->ireq[thread];
if (thread > 0)
{
ireqt->n = 0;
}
atoms_to_settles(dd, mtop, cginfo, at2settle_mt,
cg0, cg1,
ilst, ireqt);
}
}
GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR;
}
/* Combine the generate settles and requested indices */
for (thread = 1; thread < dc->nthread; thread++)
{
t_ilist *ilst;
ind_req_t *ireqt;
int ia;
if (thread > t0_set)
{
ilst = &dc->ils[thread];
if (ils_local->nr + ilst->nr > ils_local->nalloc)
{
ils_local->nalloc = over_alloc_large(ils_local->nr + ilst->nr);
srenew(ils_local->iatoms, ils_local->nalloc);
}
for (ia = 0; ia < ilst->nr; ia++)
{
ils_local->iatoms[ils_local->nr+ia] = ilst->iatoms[ia];
}
ils_local->nr += ilst->nr;
}
ireqt = &dd->constraint_comm->ireq[thread];
if (ireq->n+ireqt->n > ireq->nalloc)
{
ireq->nalloc = over_alloc_large(ireq->n+ireqt->n);
srenew(ireq->ind, ireq->nalloc);
}
for (ia = 0; ia < ireqt->n; ia++)
{
ireq->ind[ireq->n+ia] = ireqt->ind[ia];
}
ireq->n += ireqt->n;
}
if (debug)
{
fprintf(debug, "Settles: total %3d\n", ils_local->nr/4);
}
}
if (dd->constraint_comm)
{
int nral1;
at_end =
setup_specat_communication(dd, ireq, dd->constraint_comm,
dd->constraints->ga2la,
at_start, 2,
"constraint", " or lincs-order");
/* Fill in the missing indices */
ga2la_specat = dd->constraints->ga2la;
nral1 = 1 + NRAL(F_CONSTR);
for (i = 0; i < ilc_local->nr; i += nral1)
{
iap = ilc_local->iatoms + i;
for (j = 1; j < nral1; j++)
{
if (iap[j] < 0)
{
iap[j] = gmx_hash_get_minone(ga2la_specat, -iap[j]-1);
}
}
}
nral1 = 1 + NRAL(F_SETTLE);
for (i = 0; i < ils_local->nr; i += nral1)
{
iap = ils_local->iatoms + i;
for (j = 1; j < nral1; j++)
{
if (iap[j] < 0)
{
iap[j] = gmx_hash_get_minone(ga2la_specat, -iap[j]-1);
}
}
}
}
else
{
// Currently unreachable
at_end = at_start;
}
return at_end;
}
int dd_make_local_constraints(gmx_domdec_t *dd,int at_start,
const gmx_mtop_t *mtop,
const int *cginfo,
gmx_constr_t constr,int nrec,
t_ilist *il_local)
{
gmx_domdec_constraints_t *dc;
t_ilist *ilc_local,*ils_local;
ind_req_t *ireq;
const t_blocka *at2con_mt;
const int **at2settle_mt;
gmx_hash_t ga2la_specat;
int at_end,i,j;
t_iatom *iap;
dc = dd->constraints;
ilc_local = &il_local[F_CONSTR];
ils_local = &il_local[F_SETTLE];
dc->ncon = 0;
ilc_local->nr = 0;
if (dd->constraint_comm)
{
at2con_mt = atom2constraints_moltype(constr);
ireq = &dd->constraint_comm->ireq[0];
ireq->n = 0;
}
else
{
at2con_mt = NULL;
ireq = NULL;
}
if (dd->bInterCGsettles)
{
at2settle_mt = atom2settle_moltype(constr);
ils_local->nr = 0;
}
else
{
/* Settle works inside charge groups, we assigned them already */
at2settle_mt = NULL;
}
if (at2settle_mt == NULL)
{
atoms_to_constraints(dd,mtop,cginfo,at2con_mt,nrec,
ilc_local,ireq);
}
else
{
int t0_set;
int thread;
/* Do the constraints, if present, on the first thread.
* Do the settles on all other threads.
*/
t0_set = ((at2con_mt != NULL && dc->nthread > 1) ? 1 : 0);
#pragma omp parallel for num_threads(dc->nthread) schedule(static)
for(thread=0; thread<dc->nthread; thread++)
{
if (at2con_mt && thread == 0)
{
atoms_to_constraints(dd,mtop,cginfo,at2con_mt,nrec,
ilc_local,ireq);
}
if (thread >= t0_set)
{
int cg0,cg1;
t_ilist *ilst;
ind_req_t *ireqt;
/* Distribute the settle check+assignments over
* dc->nthread or dc->nthread-1 threads.
*/
cg0 = (dd->ncg_home*(thread-t0_set ))/(dc->nthread-t0_set);
cg1 = (dd->ncg_home*(thread-t0_set+1))/(dc->nthread-t0_set);
if (thread == t0_set)
{
ilst = ils_local;
}
else
{
ilst = &dc->ils[thread];
}
ilst->nr = 0;
ireqt = &dd->constraint_comm->ireq[thread];
if (thread > 0)
{
ireqt->n = 0;
}
atoms_to_settles(dd,mtop,cginfo,at2settle_mt,
cg0,cg1,
ilst,ireqt);
}
}
/* Combine the generate settles and requested indices */
for(thread=1; thread<dc->nthread; thread++)
{
t_ilist *ilst;
ind_req_t *ireqt;
int ia;
if (thread > t0_set)
{
ilst = &dc->ils[thread];
if (ils_local->nr + ilst->nr > ils_local->nalloc)
{
ils_local->nalloc = over_alloc_large(ils_local->nr + ilst->nr);
srenew(ils_local->iatoms,ils_local->nalloc);
}
for(ia=0; ia<ilst->nr; ia++)
{
ils_local->iatoms[ils_local->nr+ia] = ilst->iatoms[ia];
}
ils_local->nr += ilst->nr;
}
ireqt = &dd->constraint_comm->ireq[thread];
if (ireq->n+ireqt->n > ireq->nalloc)
{
ireq->nalloc = over_alloc_large(ireq->n+ireqt->n);
srenew(ireq->ind,ireq->nalloc);
}
for(ia=0; ia<ireqt->n; ia++)
{
ireq->ind[ireq->n+ia] = ireqt->ind[ia];
}
ireq->n += ireqt->n;
}
if (debug)
{
fprintf(debug,"Settles: total %3d\n",ils_local->nr/4);
}
}
if (dd->constraint_comm) {
int nral1;
at_end =
setup_specat_communication(dd,ireq,dd->constraint_comm,
dd->constraints->ga2la,
at_start,2,
"constraint"," or lincs-order");
/* Fill in the missing indices */
ga2la_specat = dd->constraints->ga2la;
nral1 = 1 + NRAL(F_CONSTR);
for(i=0; i<ilc_local->nr; i+=nral1)
{
iap = ilc_local->iatoms + i;
for(j=1; j<nral1; j++)
{
if (iap[j] < 0)
{
iap[j] = gmx_hash_get_minone(ga2la_specat,-iap[j]-1);
}
}
}
nral1 = 1 + NRAL(F_SETTLE);
for(i=0; i<ils_local->nr; i+=nral1)
{
iap = ils_local->iatoms + i;
for(j=1; j<nral1; j++)
{
if (iap[j] < 0)
{
iap[j] = gmx_hash_get_minone(ga2la_specat,-iap[j]-1);
}
}
}
}
else
{
at_end = at_start;
}
return at_end;
}