From: Berk Hess <hess@kth.se>
Date: Tue, 15 Sep 2020 09:40:23 +0000 (+0200)
Subject: Only extend Ewald table when necessary
X-Git-Url: http://biod.pnpi.spb.ru/gitweb/?a=commitdiff_plain;h=5ee2801eb14932496a74bb058c9a1db5f4b1267b;p=alexxy%2Fgromacs.git

Only extend Ewald table when necessary

The Ewald correction table for non-bonded interactions was always
extended by change 24595dbb. No this is limited to free-energy
runs only.
---

diff --git a/src/gromacs/mdlib/forcerec.cpp b/src/gromacs/mdlib/forcerec.cpp
index e2ce454bd2..1bd9658392 100644
--- a/src/gromacs/mdlib/forcerec.cpp
+++ b/src/gromacs/mdlib/forcerec.cpp
@@ -732,8 +732,10 @@ static void init_ewald_f_table(const interaction_const_t& ic,
      */
     const real tableScale = ewald_spline3_table_scale(ic, useCoulombTable, useVdwTable);
 
+    const bool havePerturbedNonbondeds = (ic.softCoreParameters != nullptr);
+
     real tableLen = ic.rcoulomb;
-    if (useCoulombTable && tableExtensionLength > 0.0)
+    if (useCoulombTable && havePerturbedNonbondeds && tableExtensionLength > 0.0)
     {
         /* TODO: Ideally this should also check if couple-intramol == no, but that isn't
          * stored in ir. Grompp puts that info into an opts structure that doesn't make it into the tpr.