From 0c6bb1e2d2dcc49b508c56f46786eace045d4159 Mon Sep 17 00:00:00 2001
From: Mark Abraham <mark.j.abraham@gmail.com>
Date: Mon, 26 Jul 2021 04:50:13 +0200
Subject: [PATCH] Optimize grompp VDW parameter-generation allocations

---
 src/gromacs/gmxpreprocess/toppush.cpp | 1 +
 1 file changed, 1 insertion(+)

diff --git a/src/gromacs/gmxpreprocess/toppush.cpp b/src/gromacs/gmxpreprocess/toppush.cpp
index 32ed0111a1..dd9dcead98 100644
--- a/src/gromacs/gmxpreprocess/toppush.cpp
+++ b/src/gromacs/gmxpreprocess/toppush.cpp
@@ -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:
-- 
2.22.0