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Made bondConnectCheck.f90 work. 

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5390 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
athomps 2010-12-09 20:30:36 +00:00
parent 9c8393dd3a
commit ad526c6d87
2 changed files with 10 additions and 6 deletions
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8
tools/reax/README.txt
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@ -4,10 +4,14 @@
The programs in this folder can be used to analyze the The programs in this folder can be used to analyze the
output of simulations using the ReaxFF potentials; output of simulations using the ReaxFF potentials;
mol_fra.c: analyzes the output of fix reax/bonds mol_fra.c: reads the output of fix reax/bonds
and identifies fragments
Compile it using a C compiler Compile it using a C compiler
To test, run it with Cutoff.dic and bonds.reax To test, run it with Cutoff.dic and bonds.reax
Contact: Aidan Thompson Contact: Aidan Thompson
bondConnectCheck.f90: analyzes the output of fix reax/bonds. bondConnectCheck.f90: reads the output of fix reax/bonds.
Does not do fragment analysis.
Compile it using FORTRAN compiler
To test, run it with bonds.reax
Contact: Paul Liangliang Huang <lhuang4@ncsu.edu> Contact: Paul Liangliang Huang <lhuang4@ncsu.edu>

8
tools/reax/bondConnectCheck.f90
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@ -3,7 +3,7 @@
!# NCSU !# NCSU
!# !#
!# This is a program to read the output from 'fix reax/bond', TPRD, Lammps !# This is a program to read the output from 'fix reax/bond', TPRD, Lammps
!# The output is saved into file "bonds.connect", where each image is divided !# The output is saved into file "bonds.reax", where each image is divided
!# into three parts: !# into three parts:
!# !#
!# (1) Head, 7 Lines; !# (1) Head, 7 Lines;
@ -30,7 +30,7 @@ integer headline, tailline
integer id, atype, nb, bd1, bd2, bd3, bd4, mol integer id, atype, nb, bd1, bd2, bd3, bd4, mol
double precision bo1, bo2, bo3, bo4, abo, nlp, q double precision bo1, bo2, bo3, bo4, abo, nlp, q
open (unit=10, file='bonds.connect') open (unit=10, file='bonds.reax')
open (unit=20, file='N129.txt', status='unknown') open (unit=20, file='N129.txt', status='unknown')
open (unit=21, file='N133.txt', status='unknown') open (unit=21, file='N133.txt', status='unknown')
@ -44,10 +44,10 @@ open (unit=27, file='N157.txt', status='unknown')
open (unit=30, file='reactionRecord.txt', status='unknown') open (unit=30, file='reactionRecord.txt', status='unknown')
!# Make changes accordingly. !# Make changes accordingly.
image = 2000 image = 1
headline = 7 headline = 7
tailline = 1 tailline = 1
natom = 160 natom = 384
do I = 1, image+1 do I = 1, image+1