Updated documentation for compiling ReaxFF library.

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2836 f3b2605a-c512-4ea7-a41b-209d697bcdaa

doc/Section_start.txt

@@ -360,13 +360,26 @@ The "meam" library in lib/meam computes the modified embedded atom
 method potential, which is a generalization of EAM potentials that can
 be used to model a wider variety of materials.  This MEAM
 implementation was written by Greg Wagner at Sandia.  It requires a
-F90 compiler to build.
+F90 compiler to build. The C++ to FORTRAN function calls in pair_meam.cpp
+assumes that FORTRAN object names are converted to C object names by 
+appending an underscore character. This is generally the case, but 
+on machines that do not conform to this convention, you will need to 
+modify either the C++ code or your compiler settings.
 
 The "reax" library in lib/reax computes the Reactive Force Field
 (ReaxFF) potential, developed by Adri van Duin in Bill Goddard's group
 at CalTech.  This implementation in LAMMPS uses many of Adri's files
 and was developed by Aidan Thompson at Sandia and Hansohl Cho at MIT.
-It requires a F77 or F90 compiler to build.
+It requires a F77 or F90 compiler to build. 
+The C++ to FORTRAN function calls in pair_reax.cpp
+assume that FORTRAN object names are converted to C object names by 
+appending an underscore character. This is generally the case, but 
+on machines that do not conform to this convention, you will need to 
+modify either the C++ code or your compiler settings. The name conversion
+is handled by the preprocessor macro called FORTRAN in pair_reax_fortran.h.
+Different definitions of this macro can be obtained by adding a 
+machine-specific macro definition to the CCFLAGS variable in your Makefile
+e.g. -D_IBM. See pair_reax_fortran.h for more info.
 
 The "poems" library in lib/poems computes the constrained rigid-body
 motion of articulated (jointed) multibody systems.  POEMS was written

doc/pair_reax.txt

@@ -26,13 +26,12 @@ pair_coeff * * ffield.reax C H O N :pre
 The pair style computes the ReaxFF potential of van Duin, Goddard and
 co-workers.  ReaxFF uses distance-dependent bond-order functions to
 represent the contributions of chemical bonding to the potential
-energy.  There is more than one version of ReaxFF.  The version
+energy. There is more than one version of ReaxFF. The version implemented 
-implemented in LAMMPS uses the functional forms and parameters
+in LAMMPS uses the functional forms documented in the
-documented in the supplemental information of the 2008
+supplemental information of the following paper: "(Chenoweth et al.,
-"(Chenoweth)"_#Chenoweth paper.  This functional form is essentialy
+ 2008)"_#Chenoweth_2008. The parameter values in
-unchanged since the new terms and modifications presented in the 2005
+the file ffield.reax provided with the ReaxFF examples are based on those 
-"(Strachan)"_#Strachan paper, but it is different than the earlier
+used in: "(Strachan et al., 2005)"_#Strachan_2005.
-2003 "(van Duin)"_#vanDuin paper.
 
 LAMMPS provides a ReaxFF potential file in its potentials dir, namely
 potentials/ffield.reax.  Its format is identical to that used by van
@@ -132,14 +131,11 @@ do this.
 
 :line
 
-:link(Chenoweth) 
+:link(Chenoweth_2008) 
-[(Chenoweth)] Chenoweth, van Duin, and Goddard III, 
+[(Chenoweth)] Chenoweth, van Duin and Goddard III, 
 Journal of Physical Chemistry A, 112, 1040-1053 (2008).
 
-:link(Strachan) 
+:link(Strachan_2005) 
-[(Strachan)] Strachan, Kober, van Duin,
+[(Strachan)] Strachan, Kober, van Duin, Oxgaard, and Goddard,
-Journal of Chemical Physics, 122, 054502 (2005).
+Journal of Chemical Physics, 122, 054502 (2005). 
 
-:link(vanDuin) 
-[(van Duin)] van Duin, Strachan, Stweman, et al
-Journal of Physical Chemistry A, 107, 3803-3811 (2003).