diff --git a/src/HDFrestart.cc b/src/HDFrestart.cc index 87982290..e2bfa1ab 100644 --- a/src/HDFrestart.cc +++ b/src/HDFrestart.cc @@ -1922,10 +1922,12 @@ int HDFrestart::readAtomicData(std::string datasetname, std::vector& data) // send data to inactive PEs if (gather_data_x_) gatherDataXdir(data); +#ifdef MGMOL_USE_HDF5P if (useHdf5p()) { data.erase(std::remove(data.begin(), data.end(), -1), data.end()); } +#endif return 0; } @@ -1974,10 +1976,12 @@ int HDFrestart::readAtomicData( } } +#ifdef MGMOL_USE_HDF5P if (useHdf5p()) { data.erase(std::remove(data.begin(), data.end(), 1e+32), data.end()); } +#endif if (gather_data_x_) gatherDataXdir(data); return 0; @@ -2104,10 +2108,12 @@ int HDFrestart::readAtomicData( data.push_back(t); } +#ifdef MGMOL_USE_HDF5P if (useHdf5p()) { data.erase(std::remove(data.begin(), data.end(), ""), data.end()); } +#endif return 0; } diff --git a/src/Ions.cc b/src/Ions.cc index 9af0a64e..bc30417b 100644 --- a/src/Ions.cc +++ b/src/Ions.cc @@ -947,10 +947,12 @@ void Ions::initFromRestartFile(HDFrestart& h5_file) assert(at_numbers.size() == at_nlprojIds.size()); num_ions_ = at_names.size(); +#ifdef MGMOL_USE_HDF5P if (!h5_file.useHdf5p()) { mmpi.allreduce(&num_ions_, 1, MPI_SUM); } +#endif if (onpe0 && ct.verbose > 0) { (*MPIdata::sout) << "Ions::setFromRestartFile(), read " << num_ions_ diff --git a/src/tools/SymmetricMatrix.h b/src/tools/SymmetricMatrix.h index bd887fb3..b7aece1e 100644 --- a/src/tools/SymmetricMatrix.h +++ b/src/tools/SymmetricMatrix.h @@ -14,6 +14,7 @@ #include #include #include +#include #include // full lower triangular part of symmetric matrix with compact storage