Change etol criterion to be strictly less than

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2255 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2008-11-25 03:33:32 +00:00
parent 0558f0c7f0
commit cb7168f9d3
6 changed files with 28 additions and 6 deletions
--- a/src/min_cg.cpp
+++ b/src/min_cg.cpp
@ -308,7 +308,7 @@ int MinCG::iterate(int n)

    // energy tolerance criterion

-    if (fabs(ecurrent-eprevious) <= 
+    if (fabs(ecurrent-eprevious) < 
 	update->etol * 0.5*(fabs(ecurrent) + fabs(eprevious) + EPS_ENERGY))
      return ETOL;