Commit 0c6bb1e2 authored by Mark Abraham's avatar Mark Abraham Committed by Andrey Alekseenko
Browse files

Optimize grompp VDW parameter-generation allocations

parent 086ebc88
......@@ -95,6 +95,7 @@ void generate_nbparams(CombinationRule comb,
cPrefetch.emplace_back(*atypes->atomNonBondedParamFromAtomType(i, 0),
*atypes->atomNonBondedParamFromAtomType(i, 1));
}
interactions->interactionTypes.reserve(nr * nr);
switch (ftype)
{
case F_LJ:
......
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