From eda731d3bd9ed290265194544f07af767fe73f95 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Mon, 20 Jun 2011 15:25:04 +0000 Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@6448 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- doc/Section_howto.html | 4 ++-- doc/pair_adp.html | 17 ++++++++++++----- doc/pair_adp.txt | 3 ++- 3 files changed, 16 insertions(+), 8 deletions(-) diff --git a/doc/Section_howto.html b/doc/Section_howto.html index 69efc7c06b..1bc6d97ec4 100644 --- a/doc/Section_howto.html +++ b/doc/Section_howto.html @@ -1169,7 +1169,7 @@ discussed below, it can be referenced via the following bracket notation, where ID in this case is the ID of a compute. The leading "c_" would be replaced by "f_" for a fix, or "v_" for a variable:

-
+
c_ID entire scalar, vector, or array
c_ID[I] one element of vector, one column of array
c_ID[I][J] one element of array @@ -1368,7 +1368,7 @@ data and scalar/vector/array data. input, that could be an element of a vector or array. Likewise a vector input could be a column of an array.

-
+
diff --git a/doc/pair_adp.html b/doc/pair_adp.html index 77d01a4937..7bbfd6349b 100644 --- a/doc/pair_adp.html +++ b/doc/pair_adp.html @@ -26,8 +26,8 @@ pair_coeff * * ../potentials/AlCu.adp Al Al Cu

Style adp computes pairwise interactions for metals and metal alloys using the angular dependent potential (ADP) of (Mishin), which is a generalization of the embedded atom method (EAM) -potential. The total energy Ei of an atom I is given -by +potential. The LAMMPS implementation is discussed in +(Singh). The total energy Ei of an atom I is given by

@@ -66,7 +66,8 @@ where N is the number of LAMMPS atom types:
  • filename
  • N element names = mapping of extended setfl elements to atom types
-

As an example, the potentials/AlCu.adp file is an extended setfl +

As an example, the potentials/AlCu.adp file, included in the +potentials directory of the LAMMPS distrbution, is an extended setfl file which has tabulated ADP values for w elements and their alloy interactions: Cu and Al. If your LAMMPS simulation has 4 atoms types and you want the 1st 3 to be Al, and the 4th to be Cu, you would use @@ -150,7 +151,13 @@ if LAMMPS was built with that package (which it is by default).

-

:link(Mishin) (Mishin) Mishin, Mehl, and Papaconstantopoulos, Acta -Mater, 53, 4029 (2005). + + +

(Mishin) Mishin, Mehl, and Papaconstantopoulos, Acta Mater, 53, 4029 +(2005). +

+ + +

(Singh) Singh and Warner, Acta Mater, 58, 5797-5805 (2010),

diff --git a/doc/pair_adp.txt b/doc/pair_adp.txt index 5debe67417..f064a89c69 100644 --- a/doc/pair_adp.txt +++ b/doc/pair_adp.txt @@ -63,7 +63,8 @@ where N is the number of LAMMPS atom types: filename N element names = mapping of extended {setfl} elements to atom types :ul -As an example, the potentials/AlCu.adp file is an extended {setfl} +As an example, the potentials/AlCu.adp file, included in the +potentials directory of the LAMMPS distrbution, is an extended {setfl} file which has tabulated ADP values for w elements and their alloy interactions: Cu and Al. If your LAMMPS simulation has 4 atoms types and you want the 1st 3 to be Al, and the 4th to be Cu, you would use
Command Input Output
thermo_style custom global scalars screen, log file
dump custom per-atom vectors dump file