diff --git a/tools/reax/README.txt b/tools/reax/README.txt index 83ae92a2d5..8fbc595ac2 100644 --- a/tools/reax/README.txt +++ b/tools/reax/README.txt @@ -4,10 +4,14 @@ The programs in this folder can be used to analyze the 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 To test, run it with Cutoff.dic and bonds.reax 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 diff --git a/tools/reax/bondConnectCheck.f90 b/tools/reax/bondConnectCheck.f90 index e00836dfc8..feff1ed3ed 100644 --- a/tools/reax/bondConnectCheck.f90 +++ b/tools/reax/bondConnectCheck.f90 @@ -3,7 +3,7 @@ !# NCSU !# !# 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: !# !# (1) Head, 7 Lines; @@ -30,7 +30,7 @@ integer headline, tailline integer id, atype, nb, bd1, bd2, bd3, bd4, mol 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=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') !# Make changes accordingly. -image = 2000 +image = 1 headline = 7 tailline = 1 -natom = 160 +natom = 384 do I = 1, image+1