Merge pull request #1027 from plumed/fix-1025

Removed second build of active atom list to address issue #1025
plumed · Feb 16, 2024 · 5fcdaaa · 5fcdaaa · PlumedBot · Feb 16, 2024
2 parents eb7c7b7 + 724aea2
commit 5fcdaaa
Showing 1 changed file with 2 additions and 1 deletion.
diff --git a/src/core/DomainDecomposition.cpp b/src/core/DomainDecomposition.cpp
@@ -405,7 +405,8 @@ void DomainDecomposition::reset() {
   if( !unique_serial && int(gatindex.size())==getNumberOfAtoms() && shuffledAtoms==0 ) return;
   // This is an optimisation to ensure that we don't call std::fill over the whole forces
   // array if there are a small number of atoms passed between the MD code and PLUMED
-  getAllActiveAtoms( unique ); for(const auto & ip : inputs) (ip->copyOutput(0))->clearInputForce( unique );
+  if( dd && shuffledAtoms>0 ) getAllActiveAtoms( unique );
+  for(const auto & ip : inputs) (ip->copyOutput(0))->clearInputForce( unique );
 }
 
 void DomainDecomposition::writeBinary(std::ostream&o) {