From 5abd6e5122508132f20a3445f83d15b4b4f065a8 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 16 Jan 2017 11:08:48 -0500
Subject: [PATCH] reordering operations in Pair::init_style() to avoid
segfaults w/o a kspace style
---
src/KSPACE/pair_buck_long_coul_long.cpp | 43 +++++++++++----------
src/KSPACE/pair_lj_long_coul_long.cpp | 50 +++++++++++++------------
2 files changed, 50 insertions(+), 43 deletions(-)
diff --git a/src/KSPACE/pair_buck_long_coul_long.cpp b/src/KSPACE/pair_buck_long_coul_long.cpp
index 6504af57d9..86c9926710 100644
--- a/src/KSPACE/pair_buck_long_coul_long.cpp
+++ b/src/KSPACE/pair_buck_long_coul_long.cpp
@@ -51,6 +51,9 @@ PairBuckLongCoulLong::PairBuckLongCoulLong(LAMMPS *lmp) : Pair(lmp)
dispersionflag = ewaldflag = pppmflag = 1;
respa_enable = 1;
writedata = 1;
+ ftable = NULL;
+ fdisptable = NULL;
+ qdist = 0.0;
}
/* ----------------------------------------------------------------------
@@ -230,7 +233,27 @@ void PairBuckLongCoulLong::init_style()
// require an atom style with charge defined
if (!atom->q_flag && (ewald_order&(1<<1)))
- error->all(FLERR,"Pair style buck/long/coul/long requires atom attribute q");
+ error->all(FLERR,
+ "Invoking coulombic in pair style buck/long/coul/long requires atom attribute q");
+
+ // ensure use of KSpace long-range solver, set two g_ewalds
+
+ if (force->kspace == NULL)
+ error->all(FLERR,"Pair style requires a KSpace style");
+ if (ewald_order&(1<<1)) g_ewald = force->kspace->g_ewald;
+ if (ewald_order&(1<<6)) g_ewald_6 = force->kspace->g_ewald_6;
+
+ // set rRESPA cutoffs
+
+ if (strstr(update->integrate_style,"respa") &&
+ ((Respa *) update->integrate)->level_inner >= 0)
+ cut_respa = ((Respa *) update->integrate)->cutoff;
+ else cut_respa = NULL;
+
+ // setup force tables
+
+ if (ncoultablebits && (ewald_order&(1<<1))) init_tables(cut_coul,cut_respa);
+ if (ndisptablebits && (ewald_order&(1<<6))) init_tables_disp(cut_buck_global);
// request regular or rRESPA neighbor lists if neighrequest_flag != 0
@@ -271,24 +294,6 @@ void PairBuckLongCoulLong::init_style()
}
cut_coulsq = cut_coul * cut_coul;
-
- // set rRESPA cutoffs
-
- if (strstr(update->integrate_style,"respa") &&
- ((Respa *) update->integrate)->level_inner >= 0)
- cut_respa = ((Respa *) update->integrate)->cutoff;
- else cut_respa = NULL;
-
- // ensure use of KSpace long-range solver, set two g_ewalds
-
- if (force->kspace == NULL)
- error->all(FLERR,"Pair style requires a KSpace style");
- if (ewald_order&(1<<1)) g_ewald = force->kspace->g_ewald;
- if (ewald_order&(1<<6)) g_ewald_6 = force->kspace->g_ewald_6;
- // setup force tables
-
- if (ncoultablebits && (ewald_order&(1<<1))) init_tables(cut_coul,cut_respa);
- if (ndisptablebits && (ewald_order&(1<<6))) init_tables_disp(cut_buck_global);
}
/* ----------------------------------------------------------------------
diff --git a/src/KSPACE/pair_lj_long_coul_long.cpp b/src/KSPACE/pair_lj_long_coul_long.cpp
index 5ae607a2f0..f4c48a5bfe 100644
--- a/src/KSPACE/pair_lj_long_coul_long.cpp
+++ b/src/KSPACE/pair_lj_long_coul_long.cpp
@@ -81,10 +81,12 @@ void PairLJLongCoulLong::settings(int narg, char **arg)
{
if (narg != 3 && narg != 4) error->all(FLERR,"Illegal pair_style command");
- ewald_off = 0;
ewald_order = 0;
- options(arg, 6);
- options(++arg, 1);
+ ewald_off = 0;
+
+ options(arg,6);
+ options(++arg,1);
+
if (!comm->me && ewald_order == ((1<<1) | (1<<6)))
error->warning(FLERR,"Using largest cutoff for lj/long/coul/long");
if (!*(++arg))
@@ -226,7 +228,26 @@ void PairLJLongCoulLong::init_style()
if (!atom->q_flag && (ewald_order&(1<<1)))
error->all(FLERR,
- "Invoking coulombic in pair style lj/coul requires atom attribute q");
+ "Invoking coulombic in pair style lj/long/coul/long requires atom attribute q");
+
+ // ensure use of KSpace long-range solver, set two g_ewalds
+
+ if (force->kspace == NULL)
+ error->all(FLERR,"Pair style requires a KSpace style");
+ if (ewald_order&(1<<1)) g_ewald = force->kspace->g_ewald;
+ if (ewald_order&(1<<6)) g_ewald_6 = force->kspace->g_ewald_6;
+
+ // set rRESPA cutoffs
+
+ if (strstr(update->integrate_style,"respa") &&
+ ((Respa *) update->integrate)->level_inner >= 0)
+ cut_respa = ((Respa *) update->integrate)->cutoff;
+ else cut_respa = NULL;
+
+ // setup force tables
+
+ if (ncoultablebits && (ewald_order&(1<<1))) init_tables(cut_coul,cut_respa);
+ if (ndisptablebits && (ewald_order&(1<<6))) init_tables_disp(cut_buck_global);
// request regular or rRESPA neighbor lists if neighrequest_flag != 0
@@ -265,27 +286,8 @@ void PairLJLongCoulLong::init_style()
} else irequest = neighbor->request(this,instance_me);
}
- cut_coulsq = cut_coul * cut_coul;
-
- // set rRESPA cutoffs
-
- if (strstr(update->integrate_style,"respa") &&
- ((Respa *) update->integrate)->level_inner >= 0)
- cut_respa = ((Respa *) update->integrate)->cutoff;
- else cut_respa = NULL;
-
- // ensure use of KSpace long-range solver, set g_ewald
-
- if (force->kspace == NULL)
- error->all(FLERR,"Pair style requires a KSpace style");
- if (force->kspace) g_ewald = force->kspace->g_ewald;
- if (force->kspace) g_ewald_6 = force->kspace->g_ewald_6;
-
- // setup force tables
-
- if (ncoultablebits && (ewald_order&(1<<1))) init_tables(cut_coul,cut_respa);
- if (ndisptablebits && (ewald_order&(1<<6))) init_tables_disp(cut_lj_global);
+ cut_coulsq = cut_coul * cut_coul;
}
/* ----------------------------------------------------------------------
--
GitLab