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correct access to raw vector data and use resize() instead of reserve() for better compatibility

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This commit is contained in:
Axel Kohlmeyer
2024-10-05 01:56:19 -04:00
parent 01e9fb04b6
commit c468537030
1 changed files with 4 additions and 4 deletions
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8
src/ELECTRODE/fix_electrode_conp.cpp
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@ -1546,16 +1546,16 @@ void FixElectrodeConp::gather_list_iele()
void FixElectrodeConp::gather_elevec(double *elevec)
{
assert(matrix_algo);
MPI_Allgatherv(&buf_iele[0], nlocalele, MPI_DOUBLE, buf_gathered, recvcounts, displs, MPI_DOUBLE,
world);
MPI_Allgatherv(buf_iele.data(), nlocalele, MPI_DOUBLE, buf_gathered, recvcounts, displs,
MPI_DOUBLE, world);
for (int i = 0; i < ngroup; i++) { elevec[iele_gathered[i]] = buf_gathered[i]; }
for (int i = 0; i < ngroup; i++) elevec[iele_gathered[i]] = buf_gathered[i];
}
void FixElectrodeConp::buffer_and_gather(double *ivec, double *elevec)
{
assert(matrix_algo);
buf_iele.reserve(nlocalele); // avoid unexpected reallocs
buf_iele.resize(nlocalele);
for (int i_iele = 0; i_iele < nlocalele; i_iele++) {
buf_iele[i_iele] = ivec[atom->map(taglist[list_iele[i_iele]])];
}