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Updated documentation for compiling ReaxFF library. 

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2836 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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athomps 2009-06-02 17:52:25 +00:00
parent 06110955d2
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2 changed files with 26 additions and 17 deletions
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17
doc/Section_start.txt
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@ -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

26
doc/pair_reax.txt
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@ -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
implemented in LAMMPS uses the functional forms and parameters
documented in the supplemental information of the 2008
"(Chenoweth)"_#Chenoweth paper. This functional form is essentialy
unchanged since the new terms and modifications presented in the 2005
"(Strachan)"_#Strachan paper, but it is different than the earlier
2003 "(van Duin)"_#vanDuin paper.
energy. There is more than one version of ReaxFF. The version implemented
in LAMMPS uses the functional forms documented in the
supplemental information of the following paper: "(Chenoweth et al.,
2008)"_#Chenoweth_2008. The parameter values in
the file ffield.reax provided with the ReaxFF examples are based on those
used in: "(Strachan et al., 2005)"_#Strachan_2005.
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)
[(Chenoweth)] Chenoweth, van Duin, and Goddard III,
:link(Chenoweth_2008)
[(Chenoweth)] Chenoweth, van Duin and Goddard III,
Journal of Physical Chemistry A, 112, 1040-1053 (2008).
:link(Strachan)
[(Strachan)] Strachan, Kober, van Duin,
Journal of Chemical Physics, 122, 054502 (2005).
:link(Strachan_2005)
[(Strachan)] Strachan, Kober, van Duin, Oxgaard, and Goddard,
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).