From 27553283c30e0bddfb40d30e95117e2593f9021b Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 11 Aug 2017 08:28:37 -0400
Subject: [PATCH] fix bug with pair_modify <style> compute not triggering the
correct global change
---
src/pair.cpp | 2 +-
src/pair_hybrid.cpp | 12 +++++++++---
2 files changed, 10 insertions(+), 4 deletions(-)
diff --git a/src/pair.cpp b/src/pair.cpp
index ce711c4f5d..05319e33f2 100644
--- a/src/pair.cpp
+++ b/src/pair.cpp
@@ -75,7 +75,7 @@ Pair::Pair(LAMMPS *lmp) : Pointers(lmp)
ewaldflag = pppmflag = msmflag = dispersionflag = tip4pflag = dipoleflag = 0;
reinitflag = 1;
- // pair_modify settingsx
+ // pair_modify settings
compute_flag = 1;
manybody_flag = 0;
diff --git a/src/pair_hybrid.cpp b/src/pair_hybrid.cpp
index fa79f1cf97..31360d13ff 100644
--- a/src/pair_hybrid.cpp
+++ b/src/pair_hybrid.cpp
@@ -36,7 +36,7 @@ PairHybrid::PairHybrid(LAMMPS *lmp) : Pair(lmp),
map(NULL), special_lj(NULL), special_coul(NULL), compute_tally(NULL)
{
nstyles = 0;
-
+
outerflag = 0;
respaflag = 0;
@@ -490,7 +490,7 @@ void PairHybrid::init_style()
if (((force->special_lj[i] == 0.0) || (force->special_lj[i] == 1.0))
&& (force->special_lj[i] != special_lj[istyle][i]))
error->all(FLERR,"Pair_modify special setting for pair hybrid "
- "incompatible with global special_bonds setting");
+ "incompatible with global special_bonds setting");
}
}
@@ -500,7 +500,7 @@ void PairHybrid::init_style()
|| (force->special_coul[i] == 1.0))
&& (force->special_coul[i] != special_coul[istyle][i]))
error->all(FLERR,"Pair_modify special setting for pair hybrid "
- "incompatible with global special_bonds setting");
+ "incompatible with global special_bonds setting");
}
}
}
@@ -832,6 +832,12 @@ void PairHybrid::modify_params(int narg, char **arg)
Pair::modify_params(narg,arg);
for (int m = 0; m < nstyles; m++) styles[m]->modify_params(narg,arg);
}
+
+ // reset global compute_flag since there may have been changes
+ // to any of the substyles
+ compute_flag = 0;
+ for (int m = 0; m < nstyles; m++)
+ if (styles[m]->compute_flag) compute_flag = 1;
}
/* ----------------------------------------------------------------------
--
GitLab