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

src/MAKE/Makefile.mac_mpi

@@ -9,9 +9,9 @@ FFTW =	/sw
 CC =		mpic++
 CCFLAGS =	-O -MMD	-MG -DFFT_FFTW  -I${FFTW}/include -DOMPI_SKIP_MPICXX
 LINK =		mpic++
-LINKFLAGS =	-O  -L${FFTW}/lib
+LINKFLAGS =	-O  -L${FFTW}/lib -L../../lib/meam -L/sw/lib/gcc4.2/lib
 
-USRLIB =	-lfftw 
+USRLIB =	-lfftw -lmeam -lgfortran
 SYSLIB = 
 SIZE =		size
 

src/MAKE/Makefile.serial

@@ -8,8 +8,8 @@ CC =		g++
 CCFLAGS =	-g -O -I../STUBS -DFFT_NONE
 DEPFLAGS =	-M
 LINK =		g++
-LINKFLAGS =	-g -O -L../STUBS
-USRLIB =	-lmpi
+LINKFLAGS =	-g -O -L../../lib/meam
+USRLIB =	../STUBS/mpi.o -lmeam
 SYSLIB =
 ARCHIVE =	ar
 ARFLAGS =	-rc

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;
 

src/min_sd.cpp

@@ -63,7 +63,7 @@ int MinSD::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;
 

src/style.h

@@ -148,6 +148,7 @@ DumpStyle(xyz,DumpXYZ)
 #include "fix_com.h"
 #include "fix_coord_original.h"
 #include "fix_deform.h"
+#include "fix_deform_prior.h"
 #include "fix_deposit.h"
 #include "fix_drag.h"
 #include "fix_dt_reset.h"
@@ -207,6 +208,7 @@ FixStyle(ave/time,FixAveTime)
 FixStyle(com,FixCOM)
 FixStyle(coord/original,FixCoordOriginal)
 FixStyle(deform,FixDeform)
+FixStyle(deform_prior,FixDeformPrior)
 FixStyle(deposit,FixDeposit)
 FixStyle(drag,FixDrag)
 FixStyle(dt/reset,FixDtReset)

src/style_meam.h

@@ -0,0 +1,20 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under 
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PairInclude
+#include "pair_meam.h"
+#endif
+
+#ifdef PairClass
+PairStyle(meam,PairMEAM)
+#endif