From 482c0912d683bf11f5826cdc681db2665375c7be Mon Sep 17 00:00:00 2001 From: sjplimp Date: Wed, 3 Jun 2009 19:59:51 +0000 Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2842 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- doc/Section_start.html | 17 +++++++++++++++-- doc/pair_reax.html | 28 +++++++++++----------------- 2 files changed, 26 insertions(+), 19 deletions(-) diff --git a/doc/Section_start.html b/doc/Section_start.html index ff70d30e1e..7b61368be7 100644 --- a/doc/Section_start.html +++ b/doc/Section_start.html @@ -367,13 +367,26 @@ on how to build the libraries themselves. 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 diff --git a/doc/pair_reax.html b/doc/pair_reax.html index 489f3f5660..be503609ab 100644 --- a/doc/pair_reax.html +++ b/doc/pair_reax.html @@ -29,13 +29,12 @@ pair_coeff * * ffield.reax C H O N

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) paper. This functional form is essentialy -unchanged since the new terms and modifications presented in the 2005 -(Strachan) paper, but it is different than the earlier -2003 (van Duin) 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). The parameter values in +the file ffield.reax provided with the ReaxFF examples are based on those +used in: (Strachan et al., 2005).

LAMMPS provides a ReaxFF potential file in its potentials dir, namely potentials/ffield.reax. Its format is identical to that used by van @@ -135,19 +134,14 @@ do this.

- + -

(Chenoweth) Chenoweth, van Duin, and Goddard III, +

(Chenoweth) Chenoweth, van Duin and Goddard III, Journal of Physical Chemistry A, 112, 1040-1053 (2008).

- + -

(Strachan) Strachan, Kober, van Duin, -Journal of Chemical Physics, 122, 054502 (2005). -

- - -

(van Duin) van Duin, Strachan, Stweman, et al -Journal of Physical Chemistry A, 107, 3803-3811 (2003). +

(Strachan) Strachan, Kober, van Duin, Oxgaard, and Goddard, +Journal of Chemical Physics, 122, 054502 (2005).