From 3c613c4cf4db6e4129c23322a0cf3376e668fbc4 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Wed, 29 Feb 2012 16:03:23 +0000
Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7865
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/KSPACE/pair_lj_cut_coul_long.cpp |  1 +
 src/min_linesearch.cpp               | 26 +++++++++++++-------------
 2 files changed, 14 insertions(+), 13 deletions(-)

diff --git a/src/KSPACE/pair_lj_cut_coul_long.cpp b/src/KSPACE/pair_lj_cut_coul_long.cpp
index 4f78f99f46..927b00340f 100644
--- a/src/KSPACE/pair_lj_cut_coul_long.cpp
+++ b/src/KSPACE/pair_lj_cut_coul_long.cpp
@@ -51,6 +51,7 @@ PairLJCutCoulLong::PairLJCutCoulLong(LAMMPS *lmp) : Pair(lmp)
 {
   respa_enable = 1;
   ftable = NULL;
+  qdist = 0.0;
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/min_linesearch.cpp b/src/min_linesearch.cpp
index 668c0ad662..73d9ef83f0 100644
--- a/src/min_linesearch.cpp
+++ b/src/min_linesearch.cpp
@@ -245,7 +245,7 @@ int MinLineSearch::linemin_backtrack(double eoriginal, double &alpha)
     }
   if (nextra_global) modify->min_store();
 
-  // Important diagnostic: test the gradient against energy
+  // important diagnostic: test the gradient against energy
   // double etmp;
   // double alphatmp = alphamax*1.0e-4;
   // etmp = alpha_step(alphatmp,1);
@@ -846,13 +846,13 @@ double MinLineSearch::alpha_step(double alpha, int resetflag)
   if (nextra_global) modify->min_step(0.0,hextra);
   for (i = 0; i < nvec; i++) xvec[i] = x0[i];
   if (nextra_atom)
-      for (m = 0; m < nextra_atom; m++) {
- xatom = xextra_atom[m];
- x0atom = x0extra_atom[m];
- n = extra_nlen[m];
- for (i = 0; i < n; i++) xatom[i] = x0atom[i];
- requestor[m]->min_x_set(m);
-      }
+    for (m = 0; m < nextra_atom; m++) {
+      xatom = xextra_atom[m];
+      x0atom = x0extra_atom[m];
+      n = extra_nlen[m];
+      for (i = 0; i < n; i++) xatom[i] = x0atom[i];
+      requestor[m]->min_x_set(m);
+    }
   
   // step forward along h
 
@@ -861,11 +861,11 @@ double MinLineSearch::alpha_step(double alpha, int resetflag)
     for (i = 0; i < nvec; i++) xvec[i] += alpha*h[i];
     if (nextra_atom)
       for (m = 0; m < nextra_atom; m++) {
- xatom = xextra_atom[m];
- hatom = hextra_atom[m];
- n = extra_nlen[m];
- for (i = 0; i < n; i++) xatom[i] += alpha*hatom[i];
- requestor[m]->min_x_set(m);
+	xatom = xextra_atom[m];
+	hatom = hextra_atom[m];
+	n = extra_nlen[m];
+	for (i = 0; i < n; i++) xatom[i] += alpha*hatom[i];
+	requestor[m]->min_x_set(m);
       }
   }