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Fix out of bounds access in pair_vashishta_kokkos with skip list

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This commit is contained in:
Stan Gerald Moore
2023-01-27 11:28:17 -07:00
parent 4cb29ce413
commit b6f98244dc
2 changed files with 31 additions and 32 deletions
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2
src/KOKKOS/pair_sw_kokkos.cpp
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@ -47,7 +47,6 @@ PairSWKokkos<DeviceType>::PairSWKokkos(LAMMPS *lmp) : PairSW(lmp)
{
respa_enable = 0;
kokkosable = 1;
atomKK = (AtomKokkos *) atom;
execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
@ -138,6 +137,7 @@ void PairSWKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
}
if ((int)d_numneigh_short.extent(0) < ignum)
d_numneigh_short = Kokkos::View<int*,DeviceType>("SW::numneighs_short",ignum*1.2);
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType,TagPairSWComputeShortNeigh>(0,inum), *this);
// loop over neighbor list of my atoms

61
src/KOKKOS/pair_vashishta_kokkos.cpp
View File

@ -117,24 +117,23 @@ void PairVashishtaKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
EV_FLOAT ev;
EV_FLOAT ev_all;
// build short neighbor list
int max_neighs = d_neighbors.extent(1);
if (((int)d_neighbors_short_2body.extent(1) != max_neighs) ||
((int)d_neighbors_short_2body.extent(0) != ignum)) {
d_neighbors_short_2body = Kokkos::View<int**,DeviceType>("Vashishta::neighbors_short_2body",ignum,max_neighs);
}
if ((int)d_numneigh_short_2body.extent(0)!=ignum) {
d_numneigh_short_2body = Kokkos::View<int*,DeviceType>("Vashishta::numneighs_short_2body",ignum);
if (((int)d_neighbors_short_2body.extent(1) < max_neighs) ||
((int)d_neighbors_short_2body.extent(0) < ignum)) {
d_neighbors_short_2body = Kokkos::View<int**,DeviceType>("Vashishta::neighbors_short_2body",ignum*1.2,max_neighs);
}
if ((int)d_numneigh_short_2body.extent(0) < ignum)
d_numneigh_short_2body = Kokkos::View<int*,DeviceType>("Vashishta::numneighs_short_2body",ignum*1.2);
if (((int)d_neighbors_short_3body.extent(1) != max_neighs) ||
((int)d_neighbors_short_3body.extent(0) != ignum)) {
d_neighbors_short_3body = Kokkos::View<int**,DeviceType>("Vashishta::neighbors_short_3body",ignum,max_neighs);
}
if ((int)d_numneigh_short_3body.extent(0)!=ignum) {
d_numneigh_short_3body = Kokkos::View<int*,DeviceType>("Vashishta::numneighs_short_3body",ignum);
if (((int)d_neighbors_short_3body.extent(1) < max_neighs) ||
((int)d_neighbors_short_3body.extent(0) < ignum)) {
d_neighbors_short_3body = Kokkos::View<int**,DeviceType>("Vashishta::neighbors_short_3body",ignum*1.2,max_neighs);
}
if ((int)d_numneigh_short_3body.extent(0) < ignum)
d_numneigh_short_3body = Kokkos::View<int*,DeviceType>("Vashishta::numneighs_short_3body",ignum*1.2);
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType,TagPairVashishtaComputeShortNeigh>(0,neighflag==FULL?ignum:inum), *this);
@ -217,17 +216,17 @@ void PairVashishtaKokkos<DeviceType>::operator()(TagPairVashishtaComputeShortNei
const F_FLOAT rsq = delx*delx + dely*dely + delz*delz;
if (rsq < d_params[ijparam].cutsq) {
d_neighbors_short_2body(i,inside_2body) = j;
d_neighbors_short_2body(ii,inside_2body) = j;
inside_2body++;
}
if (rsq < d_params[ijparam].cutsq2) {
d_neighbors_short_3body(i,inside_3body) = j;
d_neighbors_short_3body(ii,inside_3body) = j;
inside_3body++;
}
}
d_numneigh_short_2body(i) = inside_2body;
d_numneigh_short_3body(i) = inside_3body;
d_numneigh_short_2body(ii) = inside_2body;
d_numneigh_short_3body(ii) = inside_3body;
}
template<class DeviceType>
@ -252,14 +251,14 @@ void PairVashishtaKokkos<DeviceType>::operator()(TagPairVashishtaComputeHalf<NEI
// two-body interactions, skip half of them
const int jnum = d_numneigh_short_2body[i];
const int jnum = d_numneigh_short_2body[ii];
F_FLOAT fxtmpi = 0.0;
F_FLOAT fytmpi = 0.0;
F_FLOAT fztmpi = 0.0;
for (int jj = 0; jj < jnum; jj++) {
int j = d_neighbors_short_2body(i,jj);
int j = d_neighbors_short_2body(ii,jj);
j &= NEIGHMASK;
const tagint jtag = tag[j];
@ -297,10 +296,10 @@ void PairVashishtaKokkos<DeviceType>::operator()(TagPairVashishtaComputeHalf<NEI
}
}
const int jnumm1 = d_numneigh_short_3body[i];
const int jnumm1 = d_numneigh_short_3body[ii];
for (int jj = 0; jj < jnumm1-1; jj++) {
int j = d_neighbors_short_3body(i,jj);
int j = d_neighbors_short_3body(ii,jj);
j &= NEIGHMASK;
const int jtype = d_map[type[j]];
const int ijparam = d_elem3param(itype,jtype,jtype);
@ -314,7 +313,7 @@ void PairVashishtaKokkos<DeviceType>::operator()(TagPairVashishtaComputeHalf<NEI
F_FLOAT fztmpj = 0.0;
for (int kk = jj+1; kk < jnumm1; kk++) {
int k = d_neighbors_short_3body(i,kk);
int k = d_neighbors_short_3body(ii,kk);
k &= NEIGHMASK;
const int ktype = d_map[type[k]];
const int ikparam = d_elem3param(itype,ktype,ktype);
@ -382,14 +381,14 @@ void PairVashishtaKokkos<DeviceType>::operator()(TagPairVashishtaComputeFullA<NE
// two-body interactions
const int jnum = d_numneigh_short_2body[i];
const int jnum = d_numneigh_short_2body[ii];
F_FLOAT fxtmpi = 0.0;
F_FLOAT fytmpi = 0.0;
F_FLOAT fztmpi = 0.0;
for (int jj = 0; jj < jnum; jj++) {
int j = d_neighbors_short_2body(i,jj);
int j = d_neighbors_short_2body(ii,jj);
j &= NEIGHMASK;
const int jtype = d_map[type[j]];
@ -413,10 +412,10 @@ void PairVashishtaKokkos<DeviceType>::operator()(TagPairVashishtaComputeFullA<NE
}
}
const int jnumm1 = d_numneigh_short_3body[i];
const int jnumm1 = d_numneigh_short_3body[ii];
for (int jj = 0; jj < jnumm1-1; jj++) {
int j = d_neighbors_short_3body(i,jj);
int j = d_neighbors_short_3body(ii,jj);
j &= NEIGHMASK;
const int jtype = d_map[type[j]];
const int ijparam = d_elem3param(itype,jtype,jtype);
@ -426,7 +425,7 @@ void PairVashishtaKokkos<DeviceType>::operator()(TagPairVashishtaComputeFullA<NE
const F_FLOAT rsq1 = delr1[0]*delr1[0] + delr1[1]*delr1[1] + delr1[2]*delr1[2];
for (int kk = jj+1; kk < jnumm1; kk++) {
int k = d_neighbors_short_3body(i,kk);
int k = d_neighbors_short_3body(ii,kk);
k &= NEIGHMASK;
const int ktype = d_map[type[k]];
const int ikparam = d_elem3param(itype,ktype,ktype);
@ -481,14 +480,14 @@ void PairVashishtaKokkos<DeviceType>::operator()(TagPairVashishtaComputeFullB<NE
const X_FLOAT ytmpi = x(i,1);
const X_FLOAT ztmpi = x(i,2);
const int jnum = d_numneigh_short_3body[i];
const int jnum = d_numneigh_short_3body[ii];
F_FLOAT fxtmpi = 0.0;
F_FLOAT fytmpi = 0.0;
F_FLOAT fztmpi = 0.0;
for (int jj = 0; jj < jnum; jj++) {
int j = d_neighbors_short_3body(i,jj);
int j = d_neighbors_short_3body(ii,jj);
j &= NEIGHMASK;
if (j >= nlocal) continue;
const int jtype = d_map[type[j]];
@ -502,10 +501,10 @@ void PairVashishtaKokkos<DeviceType>::operator()(TagPairVashishtaComputeFullB<NE
delr1[2] = ztmpi - ztmpj;
const F_FLOAT rsq1 = delr1[0]*delr1[0] + delr1[1]*delr1[1] + delr1[2]*delr1[2];
const int j_jnum = d_numneigh_short_3body[j];
const int j_jnum = d_numneigh_short_3body[jj];
for (int kk = 0; kk < j_jnum; kk++) {
int k = d_neighbors_short_3body(j,kk);
int k = d_neighbors_short_3body(jj,kk);
k &= NEIGHMASK;
if (k == i) continue;
const int ktype = d_map[type[k]];