From 381f4f97b9a4a6eb876fb461a8c433fb7f9a8278 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Thu, 5 Mar 2009 21:21:18 +0000
Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2625
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/fix_box_relax.cpp | 16 +++++++++-------
 src/fix_box_relax.h   |  2 +-
 2 files changed, 10 insertions(+), 8 deletions(-)

diff --git a/src/fix_box_relax.cpp b/src/fix_box_relax.cpp
index 03f84e547a..c329a78bdd 100644
--- a/src/fix_box_relax.cpp
+++ b/src/fix_box_relax.cpp
@@ -93,7 +93,7 @@ FixBoxRelax::FixBoxRelax(LAMMPS *lmp, int narg, char **arg) :
   // process extra keywords
 
   allremap = 0;
-  smax = 0.0001;
+  vmax = 0.0001;
 
   int iarg;
   if (press_couple == XYZ) iarg = 5;
@@ -106,9 +106,9 @@ FixBoxRelax::FixBoxRelax(LAMMPS *lmp, int narg, char **arg) :
       else if (strcmp(arg[iarg+1],"partial") == 0) allremap = 1;
       else error->all("Illegal fix box/relax command");
       iarg += 2;
-    } else if (strcmp(arg[iarg],"smax") == 0) {
+    } else if (strcmp(arg[iarg],"vmax") == 0) {
       if (iarg+2 > narg) error->all("Illegal fix box/relax command");
-      smax = atof(arg[iarg+1]);
+      vmax = atof(arg[iarg+1]);
       iarg += 2;
     } else error->all("Illegal fix box/relax command");
   }
@@ -136,6 +136,8 @@ FixBoxRelax::FixBoxRelax(LAMMPS *lmp, int narg, char **arg) :
   if (p_flag[2] && domain->zperiodic == 0)
     error->all("Cannot use fix box/relax on a non-periodic dimension");
 
+  if (vmax <= 0.0) error->all("Illegal fix box/relax command");
+
   // create a new compute temp style
   // id = fix-ID + temp
   // compute group = all since pressure is always global (group all)
@@ -338,11 +340,11 @@ void FixBoxRelax::min_step(double alpha, double *fextra)
 double FixBoxRelax::max_alpha(double *fextra)
 {
   double alpha = 0.0;
-  if (press_couple == XYZ) alpha = smax/fabs(fextra[0]);
+  if (press_couple == XYZ) alpha = vmax/fabs(fextra[0]);
   else {
-    alpha = smax/fabs(fextra[0]);
-    alpha = MIN(alpha,smax/fabs(fextra[1]));
-    alpha = MIN(alpha,smax/fabs(fextra[2]));
+    alpha = vmax/fabs(fextra[0]);
+    alpha = MIN(alpha,vmax/fabs(fextra[1]));
+    alpha = MIN(alpha,vmax/fabs(fextra[2]));
   }
   return alpha;
 }
diff --git a/src/fix_box_relax.h b/src/fix_box_relax.h
index 9fe9caa2f7..808da2ec52 100644
--- a/src/fix_box_relax.h
+++ b/src/fix_box_relax.h
@@ -37,7 +37,7 @@ class FixBoxRelax : public Fix {
   double p_target[3],p_current[3];
   double dilation[3];
   double volinit,xprdinit,yprdinit,zprdinit;
-  double smax,pv2e,pflagsum;
+  double vmax,pv2e,pflagsum;
 
   double boxlo0[3],boxhi0[3];     // box bounds at start of line search
   double s0[6];	          	  // scale matrix in Voigt notation