diff --git a/src/ves/LinearBasisSetExpansion.cpp b/src/ves/LinearBasisSetExpansion.cpp index 1b4c80a4609ca6703521ab5190f044d96b6d0366..bacb894906c0ecb21d75974da8fa791acd1fe133 100644 --- a/src/ves/LinearBasisSetExpansion.cpp +++ b/src/ves/LinearBasisSetExpansion.cpp @@ -422,6 +422,7 @@ double LinearBasisSetExpansion::getBiasAndForces(const std::vector<double>& args } // if(comm_in!=NULL) { + // coeffsderivs_values is not summed as the mpi Sum is done later on for the averages comm_in->Sum(bias); comm_in->Sum(forces); } @@ -576,6 +577,7 @@ void LinearBasisSetExpansion::calculateTargetDistAveragesFromGrid(const Grid* ta for(Grid::index_t l=rank; l<targetdist_grid_pntr->getSize(); l+=stride) { std::vector<double> args_values = targetdist_grid_pntr->getPoint(l); std::vector<double> basisset_values(ncoeffs_); + // parallelization done over the grid -> should NOT use parallel in getBasisSetValues!! getBasisSetValues(args_values,basisset_values,false); double weight = integration_weights[l]*targetdist_grid_pntr->getValue(l); for(unsigned int i=0; i<ncoeffs_; i++) {