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fix memory and output bugs

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This commit is contained in:
Megan J. McCarthy
2023-07-27 03:28:46 -06:00
parent f533d4ff66
commit 2273c5c475
4 changed files with 26 additions and 31 deletions
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38
src/KOKKOS/compute_local_comp_atom_kokkos.cpp
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@ -58,8 +58,9 @@ ComputeLocalCompAtomKokkos<DeviceType>::~ComputeLocalCompAtomKokkos()
{
if (copymode) return;
memoryKK->destroy_kokkos(k_result,result);
// memoryKK->destroy_kokkos(k_lcomp,lcomp);
memoryKK->destroy_kokkos(k_result,result);
}
/* ---------------------------------------------------------------------- */
@ -109,6 +110,7 @@ void ComputeLocalCompAtomKokkos<DeviceType>::compute_peratom()
d_neighbors = k_list->d_neighbors;
d_ilist = k_list->d_ilist;
// compute properties for each atom in group
// use full neighbor list to count atoms less than cutoff
@ -126,8 +128,15 @@ void ComputeLocalCompAtomKokkos<DeviceType>::compute_peratom()
copymode = 0;
k_result.modify<DeviceType>();
// printf("k_result pre-sync: %g ", k_result.view<Host>()(0,0));
// printf("k_result pre-sync: %g \n\n", k_result.view<Host>()(0,1));
k_result.sync_host();
// printf("k_result post-sync: %g ", k_result.view<Host>()(0,0));
// printf("k_result post-sync: %g \n\n", k_result.view<Host>()(0,1));
}
template<class DeviceType>
@ -139,11 +148,6 @@ void ComputeLocalCompAtomKokkos<DeviceType>::operator()(TagComputeLocalCompAtom,
if (mask[i] & groupbit) {
// initialize / reset lcomp
// for (int m = 0; m < ntypes; m++) d_lcomp(m) = 0;
// for (int m = 0; m < size_peratom_cols; m++) d_result(i,m) = 0.0;
const X_FLOAT xtmp = x(i,0);
const X_FLOAT ytmp = x(i,1);
const X_FLOAT ztmp = x(i,2);
@ -151,11 +155,8 @@ void ComputeLocalCompAtomKokkos<DeviceType>::operator()(TagComputeLocalCompAtom,
// i atom contribution
int count = 1;
int count = 1.0;
int itype = type[i];
// d_lcomp(itype-1)++;
// d_result(i,itype-1) = d_result(i,itype-1) + 1;
d_result(i,itype)++;
for (int jj = 0; jj < jnum; jj++) {
@ -171,25 +172,22 @@ void ComputeLocalCompAtomKokkos<DeviceType>::operator()(TagComputeLocalCompAtom,
const F_FLOAT rsq = delx*delx + dely*dely + delz*delz;
if (rsq < cutsq) {
count++;
// d_lcomp(jtype-1)++;
// d_result(i,jtype) = d_result(i,jtype) + 1;
d_result(i,jtype)++;
d_result(i,jtype) += 1.0;
}
}
// total count of atoms found in sampled radius range
d_result(i,0) = count;
// local comp fractions per
// local comp fractions per atom type
double lfac = 1.0 / count;
// for (int n = 1; n < size_peratom_cols; n++) {
// // d_result(i,n+1) = d_lcomp(n+1) * lfac;
// d_result(i,n) = d_result(i,n) * lfac;
// // d_result(i,n+1) = 123.0;
// }
for (int n = 1; n < size_peratom_cols; n++) {
// double item = d_result(i,n);
d_result(i,n) *= lfac;
// d_result(i,n) = 123.0;
}
}
}