From e81ae21dbd3a37db1ae8631b34301647ec8210df Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 1 Nov 2016 14:54:16 -0400
Subject: [PATCH] do not access uninitialized data for ewald/disp and pppm/disp
---
src/KSPACE/ewald_disp.cpp | 7 +++++--
src/KSPACE/pppm_disp.cpp | 3 ++-
2 files changed, 7 insertions(+), 3 deletions(-)
diff --git a/src/KSPACE/ewald_disp.cpp b/src/KSPACE/ewald_disp.cpp
index 49b7cde12e..b9af258ab6 100644
--- a/src/KSPACE/ewald_disp.cpp
+++ b/src/KSPACE/ewald_disp.cpp
@@ -489,8 +489,9 @@ void EwaldDisp::init_coeffs()
double **b = (double **) force->pair->extract("B",tmp);
delete [] B;
B = new double[n+1];
+ B[0] = 0.0;
bytes += (n+1)*sizeof(double);
- for (int i=0; i<=n; ++i) B[i] = sqrt(fabs(b[i][i]));
+ for (int i=1; i<=n; ++i) B[i] = sqrt(fabs(b[i][i]));
}
if (function[2]) { // arithmetic 1/r^6
double **epsilon = (double **) force->pair->extract("epsilon",tmp);
@@ -502,7 +503,9 @@ void EwaldDisp::init_coeffs()
if (!(epsilon&&sigma))
error->all(
FLERR,"Epsilon or sigma reference not set by pair style in ewald/n");
- for (int i=0; i<=n; ++i) {
+ for (int j=0; j<7; ++j)
+ *(bi++) = 0.0;
+ for (int i=1; i<=n; ++i) {
eps_i = sqrt(epsilon[i][i]);
sigma_i = sigma[i][i];
sigma_n = 1.0;
diff --git a/src/KSPACE/pppm_disp.cpp b/src/KSPACE/pppm_disp.cpp
index b7ec188150..6bdf8a2d07 100644
--- a/src/KSPACE/pppm_disp.cpp
+++ b/src/KSPACE/pppm_disp.cpp
@@ -1357,7 +1357,8 @@ void PPPMDisp::init_coeffs() // local pair coeffs
if (function[1]) { // geometric 1/r^6
double **b = (double **) force->pair->extract("B",tmp);
B = new double[n+1];
- for (int i=0; i<=n; ++i) B[i] = sqrt(fabs(b[i][i]));
+ B[0] = 0.0;
+ for (int i=1; i<=n; ++i) B[i] = sqrt(fabs(b[i][i]));
}
if (function[2]) { // arithmetic 1/r^6
//cannot use epsilon, because this has not been set yet
--
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