From 33d546544ab26f75c51c6164bd80f746a2c21d81 Mon Sep 17 00:00:00 2001
From: Omar Valsson <omar.valsson@gmail.com>
Date: Wed, 3 Jan 2018 10:52:22 +0100
Subject: [PATCH] added some notes on parallel stuff
---
src/ves/LinearBasisSetExpansion.cpp | 2 ++
1 file changed, 2 insertions(+)
diff --git a/src/ves/LinearBasisSetExpansion.cpp b/src/ves/LinearBasisSetExpansion.cpp
index 1b4c80a46..bacb89490 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++) {
--
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