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Gracefully error out if integer overflow in ReaxFF or QEq

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This commit is contained in:
Stan Moore
2024-08-29 14:18:08 -06:00
parent d48ca258fa
commit 571076a5a7
6 changed files with 49 additions and 16 deletions
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9
src/KOKKOS/fix_qeq_reaxff_kokkos.cpp
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@ -301,7 +301,7 @@ void FixQEqReaxFFKokkos<DeviceType>::pre_force(int /*vflag*/)
template<class DeviceType>
KOKKOS_INLINE_FUNCTION
void FixQEqReaxFFKokkos<DeviceType>::num_neigh_item(int ii, int &maxneigh) const
void FixQEqReaxFFKokkos<DeviceType>::num_neigh_item(int ii, bigint &maxneigh) const
{
const int i = d_ilist[ii];
maxneigh += d_numneigh[i];
@ -316,13 +316,16 @@ void FixQEqReaxFFKokkos<DeviceType>::allocate_matrix()
// determine the total space for the H matrix
m_cap = 0;
bigint m_cap_big = 0;
// limit scope of functor to allow deallocation of views
{
FixQEqReaxFFKokkosNumNeighFunctor<DeviceType> neigh_functor(this);
Kokkos::parallel_reduce(nn,neigh_functor,m_cap);
Kokkos::parallel_reduce(nn,neigh_functor,m_cap_big);
}
if (m_cap_big > MAXSMALLINT)
error->one(FLERR,"Number of neighbors too large in fix qeq/reaxff");
m_cap = m_cap_big;
// deallocate first to reduce memory overhead

6
src/KOKKOS/fix_qeq_reaxff_kokkos.h
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@ -70,7 +70,7 @@ class FixQEqReaxFFKokkos : public FixQEqReaxFF, public KokkosBase {
void pre_force(int) override;
KOKKOS_INLINE_FUNCTION
void num_neigh_item(int, int&) const;
void num_neigh_item(int, bigint&) const;
KOKKOS_INLINE_FUNCTION
void operator()(TagQEqZero, const int&) const;
@ -290,13 +290,13 @@ class FixQEqReaxFFKokkos : public FixQEqReaxFF, public KokkosBase {
template <class DeviceType>
struct FixQEqReaxFFKokkosNumNeighFunctor {
typedef DeviceType device_type;
typedef int value_type;
typedef bigint value_type;
FixQEqReaxFFKokkos<DeviceType> c;
FixQEqReaxFFKokkosNumNeighFunctor(FixQEqReaxFFKokkos<DeviceType>* c_ptr):c(*c_ptr) {
c.cleanup_copy();
};
KOKKOS_INLINE_FUNCTION
void operator()(const int ii, int &maxneigh) const {
void operator()(const int ii, bigint &maxneigh) const {
c.num_neigh_item(ii, maxneigh);
}
};

8
src/KOKKOS/pair_reaxff_kokkos.cpp
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@ -1504,10 +1504,18 @@ void PairReaxFFKokkos<DeviceType>::allocate_array()
if (cut_hbsq > 0.0) {
MemKK::realloc_kokkos(d_hb_first,"reaxff/kk:hb_first",nmax);
MemKK::realloc_kokkos(d_hb_num,"reaxff/kk:hb_num",nmax);
if (((bigint) nmax*maxhb) > MAXSMALLINT)
error->one(FLERR,"Too many hydrogen bonds in pair reaxff");
MemKK::realloc_kokkos(d_hb_list,"reaxff/kk:hb_list",nmax*maxhb);
}
MemKK::realloc_kokkos(d_bo_first,"reaxff/kk:bo_first",nmax);
MemKK::realloc_kokkos(d_bo_num,"reaxff/kk:bo_num",nmax);
if (((bigint) nmax*maxbo) > MAXSMALLINT)
error->one(FLERR,"Too many bonds in pair reaxff");
MemKK::realloc_kokkos(d_bo_list,"reaxff/kk:bo_list",nmax*maxbo);
MemKK::realloc_kokkos(d_BO,"reaxff/kk:BO",nmax,maxbo);

8
src/QEQ/fix_qeq.cpp
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@ -237,8 +237,9 @@ void FixQEq::reallocate_storage()
void FixQEq::allocate_matrix()
{
int i,ii,inum,m;
int i,ii,inum;
int *ilist, *numneigh;
bigint m;
int mincap;
double safezone;
@ -261,7 +262,10 @@ void FixQEq::allocate_matrix()
i = ilist[ii];
m += numneigh[i];
}
m_cap = MAX((int)(m * safezone), mincap * MIN_NBRS);
bigint m_cap_big = MAX((int)(m * safezone), mincap * MIN_NBRS);
if (m_cap_big > MAXSMALLINT)
error->one(FLERR,"Number of neighbors too large in fix qeq/reaxff");
m_cap = m_cap_big;
H.n = n_cap;
H.m = m_cap;

8
src/REAXFF/fix_qeq_reaxff.cpp
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@ -338,7 +338,8 @@ void FixQEqReaxFF::reallocate_storage()
void FixQEqReaxFF::allocate_matrix()
{
int i,ii,m;
int i,ii;
bigint m;
int mincap;
double safezone;
@ -360,7 +361,10 @@ void FixQEqReaxFF::allocate_matrix()
i = ilist[ii];
m += numneigh[i];
}
m_cap = MAX((int)(m * safezone), mincap * REAX_MIN_NBRS);
bigint m_cap_big = MAX((int)(m * safezone), mincap * REAX_MIN_NBRS);
if (m_cap_big > MAXSMALLINT)
error->one(FLERR,"Number of neighbors too large in fix qeq/reaxff");
m_cap = m_cap_big;
H.n = n_cap;
H.m = m_cap;

26
src/REAXFF/reaxff_allocate.cpp
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@ -169,16 +169,23 @@ namespace ReaxFF {
static int Reallocate_HBonds_List(reax_system *system, reax_list *hbonds)
{
int i, total_hbonds;
LAMMPS_NS::bigint total_hbonds_big;
int mincap = system->mincap;
double saferzone = system->saferzone;
total_hbonds = 0;
total_hbonds_big = 0;
for (i = 0; i < system->n; ++i)
if ((system->my_atoms[i].Hindex) >= 0) {
total_hbonds += system->my_atoms[i].num_hbonds;
total_hbonds_big += system->my_atoms[i].num_hbonds;
}
total_hbonds = (int)(MAX(total_hbonds*saferzone, mincap*system->minhbonds));
total_hbonds_big = (int)(MAX(total_hbonds_big*saferzone, mincap*system->minhbonds));
auto error = system->error_ptr;
if (total_hbonds_big > MAXSMALLINT)
error->one(FLERR,"Too many hydrogen bonds in pair reaxff");
total_hbonds = total_hbonds_big;
Delete_List(hbonds);
Make_List(system->Hcap, total_hbonds, TYP_HBOND, hbonds);
@ -190,17 +197,24 @@ namespace ReaxFF {
reax_list *bonds, int *total_bonds, int *est_3body)
{
int i;
LAMMPS_NS::bigint total_bonds_big;
int mincap = system->mincap;
double safezone = system->safezone;
*total_bonds = 0;
total_bonds_big = 0;
*est_3body = 0;
for (i = 0; i < system->N; ++i) {
*est_3body += SQR(system->my_atoms[i].num_bonds);
*total_bonds += system->my_atoms[i].num_bonds;
total_bonds_big += system->my_atoms[i].num_bonds;
}
*total_bonds = (int)(MAX(*total_bonds * safezone, mincap*MIN_BONDS));
total_bonds_big = (int)(MAX(total_bonds_big * safezone, mincap*MIN_BONDS));
auto error = system->error_ptr;
if (total_bonds_big > MAXSMALLINT)
error->one(FLERR,"Too many bonds in pair reaxff");
*total_bonds = total_bonds_big;
if (system->omp_active)
for (i = 0; i < bonds->num_intrs; ++i)