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Fixing memory seg fault w/ multi occasional nlist

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This commit is contained in:
jtclemm
2024-11-04 13:16:07 -07:00
parent d2f761f8ed
commit bf888045d6
1 changed files with 35 additions and 33 deletions
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68
src/nstencil.cpp
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@ -223,15 +223,15 @@ void NStencil::create_setup()
// smax = max possible size of entire 3d stencil
// stencil will be empty if cutneighmax = 0.0
sx = static_cast<int>(cutneighmax*bininvx);
if (sx*binsizex < cutneighmax) sx++;
sy = static_cast<int>(cutneighmax*bininvy);
if (sy*binsizey < cutneighmax) sy++;
sz = static_cast<int>(cutneighmax*bininvz);
if (sz*binsizez < cutneighmax) sz++;
sx = static_cast<int>(cutneighmax * bininvx);
if (sx * binsizex < cutneighmax) sx++;
sy = static_cast<int>(cutneighmax * bininvy);
if (sy * binsizey < cutneighmax) sy++;
sz = static_cast<int>(cutneighmax * bininvz);
if (sz * binsizez < cutneighmax) sz++;
if (dimension == 2) sz = 0;
int smax = (2*sx+1) * (2*sy+1) * (2*sz+1);
int smax = (2 * sx + 1) * (2 * sy + 1) * (2 * sz + 1);
// reallocate stencil structs if necessary
// for BIN and MULTI_OLD styles
@ -240,10 +240,10 @@ void NStencil::create_setup()
if (smax > maxstencil) {
maxstencil = smax;
memory->destroy(stencil);
memory->create(stencil,maxstencil,"neighstencil:stencil");
memory->create(stencil, maxstencil, "neighstencil:stencil");
if (xyzflag) {
memory->destroy(stencilxyz);
memory->create(stencilxyz,maxstencil,3,"neighstencil:stencilxyz");
memory->create(stencilxyz, maxstencil, 3, "neighstencil:stencilxyz");
}
}
@ -251,9 +251,9 @@ void NStencil::create_setup()
int i;
int n = atom->ntypes;
if (maxstencil_multi_old == 0) {
nstencil_multi_old = new int[n+1];
stencil_multi_old = new int*[n+1];
distsq_multi_old = new double*[n+1];
nstencil_multi_old = new int[n + 1];
stencil_multi_old = new int*[n + 1];
distsq_multi_old = new double*[n + 1];
for (i = 1; i <= n; i++) {
nstencil_multi_old[i] = 0;
stencil_multi_old[i] = nullptr;
@ -265,9 +265,9 @@ void NStencil::create_setup()
for (i = 1; i <= n; i++) {
memory->destroy(stencil_multi_old[i]);
memory->destroy(distsq_multi_old[i]);
memory->create(stencil_multi_old[i],maxstencil_multi_old,
memory->create(stencil_multi_old[i], maxstencil_multi_old,
"neighstencil:stencil_multi_old");
memory->create(distsq_multi_old[i],maxstencil_multi_old,
memory->create(distsq_multi_old[i], maxstencil_multi_old,
"neighstencil:distsq_multi_old");
}
}
@ -280,7 +280,7 @@ void NStencil::create_setup()
if (nb) copy_bin_info_multi();
// Deallocate arrays if previously allocated
if((n > maxcollections) && stencil_multi){
if ((n > maxcollections) && stencil_multi){
memory->destroy(nstencil_multi);
for (i = 0; i < maxcollections; i++) {
for (j = 0; j < maxcollections; j++)
@ -339,10 +339,10 @@ void NStencil::create_setup()
memory->create(maxstencil_multi, n, n, "neighstencil::maxstencil_multi");
memory->create(nstencil_multi, n, n, "neighstencil::nstencil_multi");
stencil_multi = new int**[n]();
for (i = 0; i < n; ++i) {
for (i = 0; i < n; i++) {
stencil_multi[i] = new int*[n]();
for (j = 0; j < n; ++j) {
maxstencil_multi[i][j] = 0;
for (j = 0; j < n; j++) {
maxstencil_multi[i][j] = 0;
nstencil_multi[i][j] = 0;
stencil_multi[i][j] = nullptr;
}
@ -378,23 +378,23 @@ void NStencil::create_setup()
stencil_range = sqrt(cutcollectionsq[i][j]);
sx = static_cast<int> (stencil_range*bininvx_multi[bin_collection]);
if (sx*binsizex_multi[bin_collection] < stencil_range) sx++;
sy = static_cast<int> (stencil_range*bininvy_multi[bin_collection]);
if (sy*binsizey_multi[bin_collection] < stencil_range) sy++;
sz = static_cast<int> (stencil_range*bininvz_multi[bin_collection]);
if (sz*binsizez_multi[bin_collection] < stencil_range) sz++;
sx = static_cast<int> (stencil_range * bininvx_multi[bin_collection]);
if (sx * binsizex_multi[bin_collection] < stencil_range) sx++;
sy = static_cast<int> (stencil_range * bininvy_multi[bin_collection]);
if (sy * binsizey_multi[bin_collection] < stencil_range) sy++;
sz = static_cast<int> (stencil_range * bininvz_multi[bin_collection]);
if (sz * binsizez_multi[bin_collection] < stencil_range) sz++;
if (dimension == 2) sz = 0;
stencil_sx_multi[i][j] = sx;
stencil_sy_multi[i][j] = sy;
stencil_sz_multi[i][j] = sz;
smax = ((2*sx+1) * (2*sy+1) * (2*sz+1));
smax = ((2 * sx + 1) * (2 * sy + 1) * (2 * sz + 1));
if (smax > maxstencil_multi[i][j]) {
maxstencil_multi[i][j] = smax;
if(stencil_multi[i][j])
if (stencil_multi[i][j])
memory->destroy(stencil_multi[i][j]);
memory->create(stencil_multi[i][j], smax,
"neighstencil::stencil_multi");
@ -457,16 +457,18 @@ double NStencil::memory_usage()
{
double bytes = 0;
if (neighstyle == Neighbor::BIN) {
bytes += memory->usage(stencil,maxstencil);
bytes += memory->usage(stencilxyz,maxstencil,3);
bytes += memory->usage(stencil, maxstencil);
bytes += memory->usage(stencilxyz, maxstencil, 3);
} else if (neighstyle == Neighbor::MULTI_OLD) {
bytes += (double)atom->ntypes*maxstencil_multi_old * sizeof(int);
bytes += (double)atom->ntypes*maxstencil_multi_old * sizeof(double);
bytes += (double)atom->ntypes * maxstencil_multi_old * sizeof(int);
bytes += (double)atom->ntypes * maxstencil_multi_old * sizeof(double);
} else if (neighstyle == Neighbor::MULTI) {
int n = ncollections;
for (int i = 0; i < n; i++) {
for (int j = 0; j < n; j++) {
bytes += (double)maxstencil_multi[i][j] * sizeof(int);
if (maxstencil_multi) {
for (int i = 0; i < n; i++) {
for (int j = 0; j < n; j++) {
bytes += (double)maxstencil_multi[i][j] * sizeof(int);
}
}
}
}