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writeData2D in src/Ions.cc uses an undefined variable h5f_file:
template <typename T>
void writeData2d(hid_t file_id, std::string datasetname, std::vector<T>& data,
const int n, T element)
{
#ifdef MGMOL_USE_HDF5P
if (h5f_file.useHdf5p())
{
// fill up data array to dimension common to all tasks
short s = data.size();
short ms;
mgmol_tools::allreduce(&s, &ms, 1, MPI_MAX, h5f_file.comm_active());
for (short i = s; i < ms; i++)
data.push_back(element);
size_t dims[2] = { data.size() / n, n };
mgmol_tools::parallelWrite2d(
file_id, datasetname, data, dims, h5f_file.comm_active());
}
else
#endif
{
size_t dims[2] = { data.size()/n, n };
mgmol_tools::write2d(file_id, datasetname, data, dims);
}
}
This causes a compile-time error when MGMOL_USE_HDF5P is enabled.
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