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Update fix_cmap_kokkos.cpp

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alphataubio
2024-10-28 18:37:21 -04:00
parent e4a9b06320
commit 7ffe6aefce
1 changed files with 5 additions and 3 deletions
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8
src/KOKKOS/fix_cmap_kokkos.cpp
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@ -705,7 +705,7 @@ int FixCMAPKokkos<DeviceType>::pack_exchange_kokkos(
const int k = d_copylist(mysend); const int k = d_copylist(mysend);
if (k > -1) { if (k > -1) {
Kokkos::printf(" *** ok 2 ... i %i k %i\n", i, k); // Kokkos::printf(" *** ok 2 ... i %i k %i\n", i, k);
l_num_crossterm(i) = l_num_crossterm(k); l_num_crossterm(i) = l_num_crossterm(k);
for (int m = 0; m < l_num_crossterm(k); m++) { for (int m = 0; m < l_num_crossterm(k); m++) {
@ -720,6 +720,8 @@ int FixCMAPKokkos<DeviceType>::pack_exchange_kokkos(
} }
},n); },n);
Kokkos::printf(" *** ok 3 ... n %i \n", n);
copymode = 0; copymode = 0;
k_buf.modify<DeviceType>(); k_buf.modify<DeviceType>();
@ -776,7 +778,7 @@ void FixCMAPKokkos<DeviceType>::unpack_exchange_kokkos(
auto l_crossterm_atom4 = d_crossterm_atom4; auto l_crossterm_atom4 = d_crossterm_atom4;
auto l_crossterm_atom5 = d_crossterm_atom5; auto l_crossterm_atom5 = d_crossterm_atom5;
Kokkos::parallel_for(nrecv, KOKKOS_LAMBDA(const int &i) { Kokkos::parallel_for(nextrarecv1, KOKKOS_LAMBDA(const int &i) {
int index = d_indices(i); int index = d_indices(i);
if (index > -1) { if (index > -1) {
@ -789,7 +791,7 @@ void FixCMAPKokkos<DeviceType>::unpack_exchange_kokkos(
Kokkos::printf(" *** unpack_exchange_kokkos() ... nrecv %i nrecv1 %i nextrarecv1 %i i %i index %i m %i l_num_crossterm(index) %i\n", nrecv, nrecv1, nextrarecv1, i, index, m, l_num_crossterm(index)); Kokkos::printf(" *** unpack_exchange_kokkos() ... nrecv %i nrecv1 %i nextrarecv1 %i i %i index %i m %i l_num_crossterm(index) %i\n", nrecv, nrecv1, nextrarecv1, i, index, m, l_num_crossterm(index));
l_crossterm_type(index,m) = static_cast<int>(d_buf(i+1)); l_crossterm_type(index,m) = static_cast<int> (d_buf(i+1));
l_crossterm_atom1(index,m) = static_cast<tagint> (d_buf(i+2)); l_crossterm_atom1(index,m) = static_cast<tagint> (d_buf(i+2));
l_crossterm_atom2(index,m) = static_cast<tagint> (d_buf(i+3)); l_crossterm_atom2(index,m) = static_cast<tagint> (d_buf(i+3));
l_crossterm_atom3(index,m) = static_cast<tagint> (d_buf(i+4)); l_crossterm_atom3(index,m) = static_cast<tagint> (d_buf(i+4));