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diff --git a/doc/Manual.html b/doc/Manual.html
index 5c957853e..6a97ddf30 100644
--- a/doc/Manual.html
+++ b/doc/Manual.html
@@ -1,443 +1,443 @@
<HTML>
<HEAD>
<TITLE>LAMMPS-ICMS Users Manual</TITLE>
-<META NAME="docnumber" CONTENT="6 Jul 2015 version">
+<META NAME="docnumber" CONTENT="8 Jul 2015 version">
<META NAME="author" CONTENT="http://lammps.sandia.gov - Sandia National Laboratories">
<META NAME="copyright" CONTENT="Copyright (2003) Sandia Corporation. This software and manual is distributed under the GNU General Public License.">
</HEAD>
<BODY>
<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A>
</CENTER>
<HR>
<H1></H1>
<CENTER><H3>LAMMPS-ICMS Documentation
</H3></CENTER>
-<CENTER><H4>6 Jul 2015 version
+<CENTER><H4>8 Jul 2015 version
</H4></CENTER>
<H4>Version info:
</H4>
<P>The LAMMPS "version" is the date when it was released, such as 1 May
2010. LAMMPS is updated continuously. Whenever we fix a bug or add a
feature, we release it immediately, and post a notice on <A HREF = "http://lammps.sandia.gov/bug.html">this page of
the WWW site</A>. Each dated copy of LAMMPS contains all the
features and bug-fixes up to and including that version date. The
version date is printed to the screen and logfile every time you run
LAMMPS. It is also in the file src/version.h and in the LAMMPS
directory name created when you unpack a tarball, and at the top of
the first page of the manual (this page).
</P>
<P>LAMMPS-ICMS is an experimental variant of LAMMPS with additional
features made available for testing before they will be submitted
for inclusion into the official LAMMPS tree. The source code is
based on the official LAMMPS svn repository mirror at the Institute
for Computational Molecular Science at Temple University and generally
kept up-to-date as much as possible. Sometimes, e.g. when additional
development work is needed to adapt the upstream changes into
LAMMPS-ICMS it can take longer until synchronization; and occasionally,
e.g. in case of the rewrite of the multi-threading support, the
development will be halted except for important bugfixes until
all features of LAMMPS-ICMS fully compatible with the upstream
version or replaced by alternate implementations.
</P>
<UL><LI>If you browse the HTML doc pages on the LAMMPS WWW site, they always
describe the most current version of upstream LAMMPS, but may be
missing some new features in LAMMPS-ICMS.
<LI>If you browse the HTML doc pages included in your tarball, they
describe the version you have, however, not all new features in
LAMMPS-ICMS are documented immediately.
<LI>The <A HREF = "Manual.pdf">PDF file</A> on the WWW site or in the tarball is updated
about once per month. This is because it is large, and we don't want
it to be part of every patch.
<LI>There is also a <A HREF = "Developer.pdf">Developer.pdf</A> file in the doc
directory, which describes the internal structure and algorithms of
LAMMPS.
</UL>
<P>LAMMPS stands for Large-scale Atomic/Molecular Massively Parallel
Simulator.
</P>
<P>LAMMPS is a classical molecular dynamics simulation code designed to
run efficiently on parallel computers. It was developed at Sandia
National Laboratories, a US Department of Energy facility, with
funding from the DOE. It is an open-source code, distributed freely
under the terms of the GNU Public License (GPL).
</P>
<P>The primary developers of LAMMPS are <A HREF = "http://www.sandia.gov/~sjplimp">Steve Plimpton</A>, Aidan
Thompson, and Paul Crozier who can be contacted at
sjplimp,athomps,pscrozi at sandia.gov. The <A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> at
http://lammps.sandia.gov has more information about the code and its
uses.
</P>
<HR>
<P>The LAMMPS documentation is organized into the following sections. If
you find errors or omissions in this manual or have suggestions for
useful information to add, please send an email to the developers so
we can improve the LAMMPS documentation.
</P>
<P>Once you are familiar with LAMMPS, you may want to bookmark <A HREF = "Section_commands.html#comm">this
page</A> at Section_commands.html#comm since
it gives quick access to documentation for all LAMMPS commands.
</P>
<P><A HREF = "Manual.pdf">PDF file</A> of the entire manual, generated by
<A HREF = "http://freecode.com/projects/htmldoc">htmldoc</A>
</P>
<OL><LI><A HREF = "Section_intro.html">Introduction</A>
<UL> 1.1 <A HREF = "Section_intro.html#intro_1">What is LAMMPS</A>
<BR>
1.2 <A HREF = "Section_intro.html#intro_2">LAMMPS features</A>
<BR>
1.3 <A HREF = "Section_intro.html#intro_3">LAMMPS non-features</A>
<BR>
1.4 <A HREF = "Section_intro.html#intro_4">Open source distribution</A>
<BR>
1.5 <A HREF = "Section_intro.html#intro_5">Acknowledgments and citations</A>
<BR></UL>
<LI><A HREF = "Section_start.html">Getting started</A>
<UL> 2.1 <A HREF = "Section_start.html#start_1">What's in the LAMMPS distribution</A>
<BR>
2.2 <A HREF = "Section_start.html#start_2">Making LAMMPS</A>
<BR>
2.3 <A HREF = "Section_start.html#start_3">Making LAMMPS with optional packages</A>
<BR>
2.4 <A HREF = "Section_start.html#start_4">Building LAMMPS via the Make.py script</A>
<BR>
2.5 <A HREF = "Section_start.html#start_5">Building LAMMPS as a library</A>
<BR>
2.6 <A HREF = "Section_start.html#start_6">Running LAMMPS</A>
<BR>
2.7 <A HREF = "Section_start.html#start_7">Command-line options</A>
<BR>
2.8 <A HREF = "Section_start.html#start_8">Screen output</A>
<BR>
2.9 <A HREF = "Section_start.html#start_9">Tips for users of previous versions</A>
<BR></UL>
<LI><A HREF = "Section_commands.html">Commands</A>
<UL> 3.1 <A HREF = "Section_commands.html#cmd_1">LAMMPS input script</A>
<BR>
3.2 <A HREF = "Section_commands.html#cmd_2">Parsing rules</A>
<BR>
3.3 <A HREF = "Section_commands.html#cmd_3">Input script structure</A>
<BR>
3.4 <A HREF = "Section_commands.html#cmd_4">Commands listed by category</A>
<BR>
3.5 <A HREF = "Section_commands.html#cmd_5">Commands listed alphabetically</A>
<BR></UL>
<LI><A HREF = "Section_packages.html">Packages</A>
<UL> 4.1 <A HREF = "Section_packages.html#pkg_1">Standard packages</A>
<BR>
4.2 <A HREF = "Section_packages.html#pkg_2">User packages</A>
<BR></UL>
<LI><A HREF = "Section_accelerate.html">Accelerating LAMMPS performance</A>
<UL> 5.1 <A HREF = "Section_accelerate.html#acc_1">Measuring performance</A>
<BR>
5.2 <A HREF = "Section_accelerate.html#acc_2">Algorithms and code options to boost performace</A>
<BR>
5.3 <A HREF = "Section_accelerate.html#acc_3">Accelerator packages with optimized styles</A>
<BR>
<UL> 5.3.1 <A HREF = "accelerate_cuda.html">USER-CUDA package</A>
<BR>
5.3.2 <A HREF = "accelerate_gpu.html">GPU package</A>
<BR>
5.3.3 <A HREF = "accelerate_intel.html">USER-INTEL package</A>
<BR>
5.3.4 <A HREF = "accelerate_kokkos.html">KOKKOS package</A>
<BR>
5.3.5 <A HREF = "accelerate_omp.html">USER-OMP package</A>
<BR>
5.3.6 <A HREF = "accelerate_opt.html">OPT package</A>
<BR></UL>
5.4 <A HREF = "Section_accelerate.html#acc_4">Comparison of various accelerator packages</A>
<BR></UL>
<LI><A HREF = "Section_howto.html">How-to discussions</A>
<UL> 6.1 <A HREF = "Section_howto.html#howto_1">Restarting a simulation</A>
<BR>
6.2 <A HREF = "Section_howto.html#howto_2">2d simulations</A>
<BR>
6.3 <A HREF = "Section_howto.html#howto_3">CHARMM and AMBER force fields</A>
<BR>
6.4 <A HREF = "Section_howto.html#howto_4">Running multiple simulations from one input script</A>
<BR>
6.5 <A HREF = "Section_howto.html#howto_5">Multi-replica simulations</A>
<BR>
6.6 <A HREF = "Section_howto.html#howto_6">Granular models</A>
<BR>
6.7 <A HREF = "Section_howto.html#howto_7">TIP3P water model</A>
<BR>
6.8 <A HREF = "Section_howto.html#howto_8">TIP4P water model</A>
<BR>
6.9 <A HREF = "Section_howto.html#howto_9">SPC water model</A>
<BR>
6.10 <A HREF = "Section_howto.html#howto_10">Coupling LAMMPS to other codes</A>
<BR>
6.11 <A HREF = "Section_howto.html#howto_11">Visualizing LAMMPS snapshots</A>
<BR>
6.12 <A HREF = "Section_howto.html#howto_12">Triclinic (non-orthogonal) simulation boxes</A>
<BR>
6.13 <A HREF = "Section_howto.html#howto_13">NEMD simulations</A>
<BR>
6.14 <A HREF = "Section_howto.html#howto_14">Finite-size spherical and aspherical particles</A>
<BR>
6.15 <A HREF = "Section_howto.html#howto_15">Output from LAMMPS (thermo, dumps, computes, fixes, variables)</A>
<BR>
6.16 <A HREF = "Section_howto.html#howto_16">Thermostatting, barostatting, and compute temperature</A>
<BR>
6.17 <A HREF = "Section_howto.html#howto_17">Walls</A>
<BR>
6.18 <A HREF = "Section_howto.html#howto_18">Elastic constants</A>
<BR>
6.19 <A HREF = "Section_howto.html#howto_19">Library interface to LAMMPS</A>
<BR>
6.20 <A HREF = "Section_howto.html#howto_20">Calculating thermal conductivity</A>
<BR>
6.21 <A HREF = "Section_howto.html#howto_21">Calculating viscosity</A>
<BR>
6.22 <A HREF = "howto_22">Calculating a diffusion coefficient</A>
<BR>
6.23 <A HREF = "howto_23">Using chunks to calculate system properties</A>
<BR>
6.24 <A HREF = "howto_24">Setting parameters for pppm/disp</A>
<BR>
6.25 <A HREF = "howto_25">Adiabatic core/shell model</A>
<BR></UL>
<LI><A HREF = "Section_example.html">Example problems</A>
<LI><A HREF = "Section_perf.html">Performance & scalability</A>
<LI><A HREF = "Section_tools.html">Additional tools</A>
<LI><A HREF = "Section_modify.html">Modifying & extending LAMMPS</A>
<UL> 10.1 <A HREF = "Section_modify.html#mod_1">Atom styles</A>
<BR>
10.2 <A HREF = "Section_modify.html#mod_2">Bond, angle, dihedral, improper potentials</A>
<BR>
10.3 <A HREF = "Section_modify.html#mod_3">Compute styles</A>
<BR>
10.4 <A HREF = "Section_modify.html#mod_4">Dump styles</A>
<BR>
10.5 <A HREF = "Section_modify.html#mod_5">Dump custom output options</A>
<BR>
10.6 <A HREF = "Section_modify.html#mod_6">Fix styles</A>
<BR>
10.7 <A HREF = "Section_modify.html#mod_7">Input script commands</A>
<BR>
10.8 <A HREF = "Section_modify.html#mod_8">Kspace computations</A>
<BR>
10.9 <A HREF = "Section_modify.html#mod_9">Minimization styles</A>
<BR>
10.10 <A HREF = "Section_modify.html#mod_10">Pairwise potentials</A>
<BR>
10.11 <A HREF = "Section_modify.html#mod_11">Region styles</A>
<BR>
10.12 <A HREF = "Section_modify.html#mod_12">Body styles</A>
<BR>
10.13 <A HREF = "Section_modify.html#mod_13">Thermodynamic output options</A>
<BR>
10.14 <A HREF = "Section_modify.html#mod_14">Variable options</A>
<BR>
10.15 <A HREF = "Section_modify.html#mod_15">Submitting new features for inclusion in LAMMPS</A>
<BR></UL>
<LI><A HREF = "Section_python.html">Python interface</A>
<UL> 11.1 <A HREF = "Section_python.html#py_1">Overview of running LAMMPS from Python</A>
<BR>
11.2 <A HREF = "Section_python.html#py_2">Overview of using Python from a LAMMPS script</A>
<BR>
11.3 <A HREF = "Section_python.html#py_3">Building LAMMPS as a shared library</A>
<BR>
11.4 <A HREF = "Section_python.html#py_4">Installing the Python wrapper into Python</A>
<BR>
11.5 <A HREF = "Section_python.html#py_5">Extending Python with MPI to run in parallel</A>
<BR>
11.6 <A HREF = "Section_python.html#py_6">Testing the Python-LAMMPS interface</A>
<BR>
11.7 <A HREF = "py_7">Using LAMMPS from Python</A>
<BR>
11.8 <A HREF = "py_8">Example Python scripts that use LAMMPS</A>
<BR></UL>
<LI><A HREF = "Section_errors.html">Errors</A>
<UL> 12.1 <A HREF = "Section_errors.html#err_1">Common problems</A>
<BR>
12.2 <A HREF = "Section_errors.html#err_2">Reporting bugs</A>
<BR>
12.3 <A HREF = "Section_errors.html#err_3">Error & warning messages</A>
<BR></UL>
<LI><A HREF = "Section_history.html">Future and history</A>
<UL> 13.1 <A HREF = "Section_history.html#hist_1">Coming attractions</A>
<BR>
13.2 <A HREF = "Section_history.html#hist_2">Past versions</A>
<BR></UL>
</OL>
</BODY>
</HTML>
diff --git a/doc/Manual.txt b/doc/Manual.txt
index a877071f6..209e9d7ee 100644
--- a/doc/Manual.txt
+++ b/doc/Manual.txt
@@ -1,277 +1,277 @@
<HEAD>
<TITLE>LAMMPS-ICMS Users Manual</TITLE>
-<META NAME="docnumber" CONTENT="6 Jul 2015 version">
+<META NAME="docnumber" CONTENT="8 Jul 2015 version">
<META NAME="author" CONTENT="http://lammps.sandia.gov - Sandia National Laboratories">
<META NAME="copyright" CONTENT="Copyright (2003) Sandia Corporation. This software and manual is distributed under the GNU General Public License.">
</HEAD>
<BODY>
"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
:link(lws,http://lammps.sandia.gov)
:link(ld,Manual.html)
:link(lc,Section_commands.html#comm)
:line
<H1></H1>
LAMMPS-ICMS Documentation :c,h3
-6 Jul 2015 version :c,h4
+8 Jul 2015 version :c,h4
Version info: :h4
The LAMMPS "version" is the date when it was released, such as 1 May
2010. LAMMPS is updated continuously. Whenever we fix a bug or add a
feature, we release it immediately, and post a notice on "this page of
the WWW site"_bug. Each dated copy of LAMMPS contains all the
features and bug-fixes up to and including that version date. The
version date is printed to the screen and logfile every time you run
LAMMPS. It is also in the file src/version.h and in the LAMMPS
directory name created when you unpack a tarball, and at the top of
the first page of the manual (this page).
LAMMPS-ICMS is an experimental variant of LAMMPS with additional
features made available for testing before they will be submitted
for inclusion into the official LAMMPS tree. The source code is
based on the official LAMMPS svn repository mirror at the Institute
for Computational Molecular Science at Temple University and generally
kept up-to-date as much as possible. Sometimes, e.g. when additional
development work is needed to adapt the upstream changes into
LAMMPS-ICMS it can take longer until synchronization; and occasionally,
e.g. in case of the rewrite of the multi-threading support, the
development will be halted except for important bugfixes until
all features of LAMMPS-ICMS fully compatible with the upstream
version or replaced by alternate implementations.
If you browse the HTML doc pages on the LAMMPS WWW site, they always
describe the most current version of upstream LAMMPS, but may be
missing some new features in LAMMPS-ICMS. :ulb,l
If you browse the HTML doc pages included in your tarball, they
describe the version you have, however, not all new features in
LAMMPS-ICMS are documented immediately. :l
The "PDF file"_Manual.pdf on the WWW site or in the tarball is updated
about once per month. This is because it is large, and we don't want
it to be part of every patch. :l
There is also a "Developer.pdf"_Developer.pdf file in the doc
directory, which describes the internal structure and algorithms of
LAMMPS. :ule,l
LAMMPS stands for Large-scale Atomic/Molecular Massively Parallel
Simulator.
LAMMPS is a classical molecular dynamics simulation code designed to
run efficiently on parallel computers. It was developed at Sandia
National Laboratories, a US Department of Energy facility, with
funding from the DOE. It is an open-source code, distributed freely
under the terms of the GNU Public License (GPL).
The primary developers of LAMMPS are "Steve Plimpton"_sjp, Aidan
Thompson, and Paul Crozier who can be contacted at
sjplimp,athomps,pscrozi at sandia.gov. The "LAMMPS WWW Site"_lws at
http://lammps.sandia.gov has more information about the code and its
uses.
:link(bug,http://lammps.sandia.gov/bug.html)
:link(sjp,http://www.sandia.gov/~sjplimp)
:line
The LAMMPS documentation is organized into the following sections. If
you find errors or omissions in this manual or have suggestions for
useful information to add, please send an email to the developers so
we can improve the LAMMPS documentation.
Once you are familiar with LAMMPS, you may want to bookmark "this
page"_Section_commands.html#comm at Section_commands.html#comm since
it gives quick access to documentation for all LAMMPS commands.
"PDF file"_Manual.pdf of the entire manual, generated by
"htmldoc"_http://freecode.com/projects/htmldoc
"Introduction"_Section_intro.html :olb,l
1.1 "What is LAMMPS"_intro_1 :ulb,b
1.2 "LAMMPS features"_intro_2 :b
1.3 "LAMMPS non-features"_intro_3 :b
1.4 "Open source distribution"_intro_4 :b
1.5 "Acknowledgments and citations"_intro_5 :ule,b
"Getting started"_Section_start.html :l
2.1 "What's in the LAMMPS distribution"_start_1 :ulb,b
2.2 "Making LAMMPS"_start_2 :b
2.3 "Making LAMMPS with optional packages"_start_3 :b
2.4 "Building LAMMPS via the Make.py script"_start_4 :b
2.5 "Building LAMMPS as a library"_start_5 :b
2.6 "Running LAMMPS"_start_6 :b
2.7 "Command-line options"_start_7 :b
2.8 "Screen output"_start_8 :b
2.9 "Tips for users of previous versions"_start_9 :ule,b
"Commands"_Section_commands.html :l
3.1 "LAMMPS input script"_cmd_1 :ulb,b
3.2 "Parsing rules"_cmd_2 :b
3.3 "Input script structure"_cmd_3 :b
3.4 "Commands listed by category"_cmd_4 :b
3.5 "Commands listed alphabetically"_cmd_5 :ule,b
"Packages"_Section_packages.html :l
4.1 "Standard packages"_pkg_1 :ulb,b
4.2 "User packages"_pkg_2 :ule,b
"Accelerating LAMMPS performance"_Section_accelerate.html :l
5.1 "Measuring performance"_acc_1 :ulb,b
5.2 "Algorithms and code options to boost performace"_acc_2 :b
5.3 "Accelerator packages with optimized styles"_acc_3 :b
5.3.1 "USER-CUDA package"_accelerate_cuda.html :ulb,b
5.3.2 "GPU package"_accelerate_gpu.html :b
5.3.3 "USER-INTEL package"_accelerate_intel.html :b
5.3.4 "KOKKOS package"_accelerate_kokkos.html :b
5.3.5 "USER-OMP package"_accelerate_omp.html :b
5.3.6 "OPT package"_accelerate_opt.html :ule,b
5.4 "Comparison of various accelerator packages"_acc_4 :ule,b
"How-to discussions"_Section_howto.html :l
6.1 "Restarting a simulation"_howto_1 :ulb,b
6.2 "2d simulations"_howto_2 :b
6.3 "CHARMM and AMBER force fields"_howto_3 :b
6.4 "Running multiple simulations from one input script"_howto_4 :b
6.5 "Multi-replica simulations"_howto_5 :b
6.6 "Granular models"_howto_6 :b
6.7 "TIP3P water model"_howto_7 :b
6.8 "TIP4P water model"_howto_8 :b
6.9 "SPC water model"_howto_9 :b
6.10 "Coupling LAMMPS to other codes"_howto_10 :b
6.11 "Visualizing LAMMPS snapshots"_howto_11 :b
6.12 "Triclinic (non-orthogonal) simulation boxes"_howto_12 :b
6.13 "NEMD simulations"_howto_13 :b
6.14 "Finite-size spherical and aspherical particles"_howto_14 :b
6.15 "Output from LAMMPS (thermo, dumps, computes, fixes, variables)"_howto_15 :b
6.16 "Thermostatting, barostatting, and compute temperature"_howto_16 :b
6.17 "Walls"_howto_17 :b
6.18 "Elastic constants"_howto_18 :b
6.19 "Library interface to LAMMPS"_howto_19 :b
6.20 "Calculating thermal conductivity"_howto_20 :b
6.21 "Calculating viscosity"_howto_21 :b
6.22 "Calculating a diffusion coefficient"_howto_22 :b
6.23 "Using chunks to calculate system properties"_howto_23 :b
6.24 "Setting parameters for pppm/disp"_howto_24 :b
6.25 "Adiabatic core/shell model"_howto_25 :ule,b
"Example problems"_Section_example.html :l
"Performance & scalability"_Section_perf.html :l
"Additional tools"_Section_tools.html :l
"Modifying & extending LAMMPS"_Section_modify.html :l
10.1 "Atom styles"_mod_1 :ulb,b
10.2 "Bond, angle, dihedral, improper potentials"_mod_2 :b
10.3 "Compute styles"_mod_3 :b
10.4 "Dump styles"_mod_4 :b
10.5 "Dump custom output options"_mod_5 :b
10.6 "Fix styles"_mod_6 :b
10.7 "Input script commands"_mod_7 :b
10.8 "Kspace computations"_mod_8 :b
10.9 "Minimization styles"_mod_9 :b
10.10 "Pairwise potentials"_mod_10 :b
10.11 "Region styles"_mod_11 :b
10.12 "Body styles"_mod_12 :b
10.13 "Thermodynamic output options"_mod_13 :b
10.14 "Variable options"_mod_14 :b
10.15 "Submitting new features for inclusion in LAMMPS"_mod_15 :ule,b
"Python interface"_Section_python.html :l
11.1 "Overview of running LAMMPS from Python"_py_1 :ulb,b
11.2 "Overview of using Python from a LAMMPS script"_py_2 :b
11.3 "Building LAMMPS as a shared library"_py_3 :b
11.4 "Installing the Python wrapper into Python"_py_4 :b
11.5 "Extending Python with MPI to run in parallel"_py_5 :b
11.6 "Testing the Python-LAMMPS interface"_py_6 :b
11.7 "Using LAMMPS from Python"_py_7 :b
11.8 "Example Python scripts that use LAMMPS"_py_8 :ule,b
"Errors"_Section_errors.html :l
12.1 "Common problems"_err_1 :ulb,b
12.2 "Reporting bugs"_err_2 :b
12.3 "Error & warning messages"_err_3 :ule,b
"Future and history"_Section_history.html :l
13.1 "Coming attractions"_hist_1 :ulb,b
13.2 "Past versions"_hist_2 :ule,b
:ole
:link(intro_1,Section_intro.html#intro_1)
:link(intro_2,Section_intro.html#intro_2)
:link(intro_3,Section_intro.html#intro_3)
:link(intro_4,Section_intro.html#intro_4)
:link(intro_5,Section_intro.html#intro_5)
:link(start_1,Section_start.html#start_1)
:link(start_2,Section_start.html#start_2)
:link(start_3,Section_start.html#start_3)
:link(start_4,Section_start.html#start_4)
:link(start_5,Section_start.html#start_5)
:link(start_6,Section_start.html#start_6)
:link(start_7,Section_start.html#start_7)
:link(start_8,Section_start.html#start_8)
:link(start_9,Section_start.html#start_9)
:link(cmd_1,Section_commands.html#cmd_1)
:link(cmd_2,Section_commands.html#cmd_2)
:link(cmd_3,Section_commands.html#cmd_3)
:link(cmd_4,Section_commands.html#cmd_4)
:link(cmd_5,Section_commands.html#cmd_5)
:link(pkg_1,Section_packages.html#pkg_1)
:link(pkg_2,Section_packages.html#pkg_2)
:link(acc_1,Section_accelerate.html#acc_1)
:link(acc_2,Section_accelerate.html#acc_2)
:link(acc_3,Section_accelerate.html#acc_3)
:link(acc_4,Section_accelerate.html#acc_4)
:link(howto_1,Section_howto.html#howto_1)
:link(howto_2,Section_howto.html#howto_2)
:link(howto_3,Section_howto.html#howto_3)
:link(howto_4,Section_howto.html#howto_4)
:link(howto_5,Section_howto.html#howto_5)
:link(howto_6,Section_howto.html#howto_6)
:link(howto_7,Section_howto.html#howto_7)
:link(howto_8,Section_howto.html#howto_8)
:link(howto_9,Section_howto.html#howto_9)
:link(howto_10,Section_howto.html#howto_10)
:link(howto_11,Section_howto.html#howto_11)
:link(howto_12,Section_howto.html#howto_12)
:link(howto_13,Section_howto.html#howto_13)
:link(howto_14,Section_howto.html#howto_14)
:link(howto_15,Section_howto.html#howto_15)
:link(howto_16,Section_howto.html#howto_16)
:link(howto_17,Section_howto.html#howto_17)
:link(howto_18,Section_howto.html#howto_18)
:link(howto_19,Section_howto.html#howto_19)
:link(howto_20,Section_howto.html#howto_20)
:link(howto_21,Section_howto.html#howto_21)
:link(mod_1,Section_modify.html#mod_1)
:link(mod_2,Section_modify.html#mod_2)
:link(mod_3,Section_modify.html#mod_3)
:link(mod_4,Section_modify.html#mod_4)
:link(mod_5,Section_modify.html#mod_5)
:link(mod_6,Section_modify.html#mod_6)
:link(mod_7,Section_modify.html#mod_7)
:link(mod_8,Section_modify.html#mod_8)
:link(mod_9,Section_modify.html#mod_9)
:link(mod_10,Section_modify.html#mod_10)
:link(mod_11,Section_modify.html#mod_11)
:link(mod_12,Section_modify.html#mod_12)
:link(mod_13,Section_modify.html#mod_13)
:link(mod_14,Section_modify.html#mod_14)
:link(mod_15,Section_modify.html#mod_15)
:link(py_1,Section_python.html#py_1)
:link(py_2,Section_python.html#py_2)
:link(py_3,Section_python.html#py_3)
:link(py_4,Section_python.html#py_4)
:link(py_5,Section_python.html#py_5)
:link(py_6,Section_python.html#py_6)
:link(err_1,Section_errors.html#err_1)
:link(err_2,Section_errors.html#err_2)
:link(err_3,Section_errors.html#err_3)
:link(hist_1,Section_history.html#hist_1)
:link(hist_2,Section_history.html#hist_2)
</BODY>
diff --git a/doc/mass.html b/doc/mass.html
index afdc4c6cc..1fa0e4377 100644
--- a/doc/mass.html
+++ b/doc/mass.html
@@ -1,88 +1,89 @@
<HTML>
<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A>
</CENTER>
<HR>
<H3>mass command
</H3>
<P><B>Syntax:</B>
</P>
<PRE>mass I value
</PRE>
<UL><LI>I = atom type (see asterisk form below)
<LI>value = mass
</UL>
<P><B>Examples:</B>
</P>
<PRE>mass 1 1.0
mass * 62.5
mass 2* 62.5
</PRE>
<P><B>Description:</B>
</P>
<P>Set the mass for all atoms of one or more atom types. Per-type mass
values can also be set in the <A HREF = "read_data.html">read_data</A> data file
using the "Masses" keyword. See the <A HREF = "units.html">units</A> command for
what mass units to use.
</P>
<P>The I index can be specified in one of two ways. An explicit numeric
value can be used, as in the 1st example above. Or a wild-card
asterisk can be used to set the mass for multiple atom types. This
takes the form "*" or "*n" or "n*" or "m*n". If N = the number of
atom types, then an asterisk with no numeric values means all types
from 1 to N. A leading asterisk means all types from 1 to n
(inclusive). A trailing asterisk means all types from n to N
(inclusive). A middle asterisk means all types from m to n
(inclusive).
</P>
<P>A line in a <A HREF = "read_data.html">data file</A> that follows the "Masses"
keyword specifies mass using the same format as the arguments of the
mass command in an input script, except that no wild-card asterisk can
be used. For example, under the "Masses" section of a data file, the
line that corresponds to the 1st example above would be listed as
</P>
<PRE>1 1.0
</PRE>
<P>Note that the mass command can only be used if the <A HREF = "atom_style.html">atom
style</A> requires per-type atom mass to be set.
Currently, all but the <I>sphere</I> and <I>ellipsoid</I> and <I>peri</I> styles do.
They require mass to be set for individual particles, not types.
Per-atom masses are defined in the data file read by the
<A HREF = "read_data.html">read_data</A> command, or set to default values by the
<A HREF = "create_atoms.html">create_atoms</A> command. Per-atom masses can also be
set to new values by the <A HREF = "set.html">set mass</A> or <A HREF = "set.html">set density</A>
commands.
</P>
-<P>Also note that <A HREF = "pair_eam.html">pair_style eam</A> defines the masses of
-atom types in the EAM potential file, in which case the mass command
-is normally not used.
+<P>Also note that <A HREF = "pair_eam.html">pair_style eam</A> and <A HREF = "pair_bop.html">pair_style
+bop</A> commands define the masses of atom types in their
+respective potential files, in which case the mass command is normally
+not used.
</P>
<P>If you define a <A HREF = "atom_style.html">hybrid atom style</A> which includes one
(or more) sub-styles which require per-type mass and one (or more)
sub-styles which require per-atom mass, then you must define both.
However, in this case the per-type mass will be ignored; only the
per-atom mass will be used by LAMMPS.
</P>
<P><B>Restrictions:</B>
</P>
<P>This command must come after the simulation box is defined by a
<A HREF = "read_data.html">read_data</A>, <A HREF = "read_restart.html">read_restart</A>, or
<A HREF = "create_box.html">create_box</A> command.
</P>
<P>All masses must be defined before a simulation is run. They must also
all be defined before a <A HREF = "velocity.html">velocity</A> or <A HREF = "fix_shake.html">fix
shake</A> command is used.
</P>
<P>The mass assigned to any type or atom must be > 0.0.
</P>
<P><B>Related commands:</B> none
</P>
<P><B>Default:</B> none
</P>
</HTML>
diff --git a/doc/mass.txt b/doc/mass.txt
index c024da20a..4b75132cc 100644
--- a/doc/mass.txt
+++ b/doc/mass.txt
@@ -1,83 +1,84 @@
"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
:link(lws,http://lammps.sandia.gov)
:link(ld,Manual.html)
:link(lc,Section_commands.html#comm)
:line
mass command :h3
[Syntax:]
mass I value :pre
I = atom type (see asterisk form below)
value = mass :ul
[Examples:]
mass 1 1.0
mass * 62.5
mass 2* 62.5 :pre
[Description:]
Set the mass for all atoms of one or more atom types. Per-type mass
values can also be set in the "read_data"_read_data.html data file
using the "Masses" keyword. See the "units"_units.html command for
what mass units to use.
The I index can be specified in one of two ways. An explicit numeric
value can be used, as in the 1st example above. Or a wild-card
asterisk can be used to set the mass for multiple atom types. This
takes the form "*" or "*n" or "n*" or "m*n". If N = the number of
atom types, then an asterisk with no numeric values means all types
from 1 to N. A leading asterisk means all types from 1 to n
(inclusive). A trailing asterisk means all types from n to N
(inclusive). A middle asterisk means all types from m to n
(inclusive).
A line in a "data file"_read_data.html that follows the "Masses"
keyword specifies mass using the same format as the arguments of the
mass command in an input script, except that no wild-card asterisk can
be used. For example, under the "Masses" section of a data file, the
line that corresponds to the 1st example above would be listed as
1 1.0 :pre
Note that the mass command can only be used if the "atom
style"_atom_style.html requires per-type atom mass to be set.
Currently, all but the {sphere} and {ellipsoid} and {peri} styles do.
They require mass to be set for individual particles, not types.
Per-atom masses are defined in the data file read by the
"read_data"_read_data.html command, or set to default values by the
"create_atoms"_create_atoms.html command. Per-atom masses can also be
set to new values by the "set mass"_set.html or "set density"_set.html
commands.
-Also note that "pair_style eam"_pair_eam.html defines the masses of
-atom types in the EAM potential file, in which case the mass command
-is normally not used.
+Also note that "pair_style eam"_pair_eam.html and "pair_style
+bop"_pair_bop.html commands define the masses of atom types in their
+respective potential files, in which case the mass command is normally
+not used.
If you define a "hybrid atom style"_atom_style.html which includes one
(or more) sub-styles which require per-type mass and one (or more)
sub-styles which require per-atom mass, then you must define both.
However, in this case the per-type mass will be ignored; only the
per-atom mass will be used by LAMMPS.
[Restrictions:]
This command must come after the simulation box is defined by a
"read_data"_read_data.html, "read_restart"_read_restart.html, or
"create_box"_create_box.html command.
All masses must be defined before a simulation is run. They must also
all be defined before a "velocity"_velocity.html or "fix
shake"_fix_shake.html command is used.
The mass assigned to any type or atom must be > 0.0.
[Related commands:] none
[Default:] none
diff --git a/doc/pair_bop.html b/doc/pair_bop.html
index ec1ff3172..a8ed6a2f4 100644
--- a/doc/pair_bop.html
+++ b/doc/pair_bop.html
@@ -1,440 +1,453 @@
<HTML>
<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A>
</CENTER>
<HR>
<H3>pair_style bop command
</H3>
<P><B>Syntax:</B>
</P>
<PRE>pair_style bop keyword ...
</PRE>
<LI>zero or more keywords may be appended
<LI>keyword = <I>save</I>
<PRE> save = pre-compute and save some values
</PRE>
</UL>
<P><B>Examples:</B>
</P>
<PRE>pair_style bop
pair_coeff * * ../potentials/CdTe_bop Cd Te
-pair_style bop 4.90 save
+pair_style bop save
pair_coeff * * ../potentials/CdTe.bop.table Cd Te Te
comm_modify cutoff 14.70
</PRE>
<P><B>Description:</B>
</P>
<P>The <I>bop</I> pair style computes Bond-Order Potentials (BOP) based on
quantum mechanical theory incorporating both sigma and pi bondings.
By analytically deriving the BOP from quantum mechanical theory its
transferability to different phases can approach that of quantum
mechanical methods. This potential is similar to the original BOP
developed by Pettifor (<A HREF = "#Pettifor_1">Pettifor_1</A>,
<A HREF = "#Pettifor_2">Pettifor_2</A>, <A HREF = "#Pettifor_3">Pettifor_3</A>) and later updated
by Murdick, Zhou, and Ward (<A HREF = "#Murdick">Murdick</A>, <A HREF = "#Ward">Ward</A>).
</P>
<P>The BOP potential consists of three terms:
</P>
<CENTER><IMG SRC = "Eqs/pair_bop.jpg">
</CENTER>
<P>where phi_ij(r_ij) is a short-range two-body function representing the
repulsion between a pair of ion cores, beta_(sigma,ij)(r_ij) and
beta_(sigma,ij)(r_ij) are respectively sigma and pi bond ingtegrals,
THETA_(sigma,ij) and THETA_(pi,ij) are sigma and pi bond-orders, and
U_prom is the promotion energy for sp-valent systems.
</P>
<P>The detailed formulas for this potential are given in Ward
(<A HREF = "#Ward">Ward</A>); here we provide only a brief description.
</P>
<P>The repulsive energy phi_ij(r_ij) and the bond integrals
beta_(sigma,ij)(r_ij) and beta_(phi,ij)(r_ij) are functions of the
interatomic distance r_ij between atom i and j. Each of these
potentials has a smooth cutoff at a radius of r_(cut,ij). These
smooth cutoffs ensure stable behavior at situations with high sampling
near the cutoff such as melts and surfaces.
</P>
<P>The bond-orders can be viewed as environment-dependent local variables
that are ij bond specific. The maximum value of the sigma bond-order
(THETA_sigma) is 1, while that of the pi bond-order (THETA_pi) is 2,
attributing to a maximum value of the total bond-order
(THETA_sigma+THETA_pi) of 3. The sigma and pi bond-orders reflect the
ubiquitous single-, double-, and triple- bond behavior of
chemistry. Their analytical expressions can be derived from tight-
binding theory by recursively expanding an inter-site Green's function
as a continued fraction. To accurately represent the bonding with a
computationally efficient potential formulation suitable for MD
simulations, the derived BOP only takes (and retains) the first two
levels of the recursive representations for both the sigma and the pi
bond-orders. Bond-order terms can be understood in terms of molecular
orbital hopping paths based upon the Cyrot-Lackmann theorem
(<A HREF = "#Pettifor_1">Pettifor_1</A>). The sigma bond-order with a half-full
valence shell is used to interpolate the bond-order expressiont that
incorporated explicite valance band filling. This pi bond-order
expression also contains also contains a three-member ring term that
allows implementation of an asymmetric density of states, which helps
to either stabilize or destabilize close-packed structures. The pi
bond-order includes hopping paths of length 4. This enables the
incorporation of dihedral angles effects.
</P>
-<P>One option can be specified as a keyword with the
-pair_style command.
+<P>IMPORTANT NOTE: Note that unlike for other potentials, cutoffs for BOP
+potentials are not set in the pair_style or pair_coeff command; they
+are specified in the BOP potential files themselves. Likewise, the
+BOP potential files list atomic masses; thus you do not need to use
+the <A HREF = "mass.html">mass</A> command to specify them. Note that for BOP
+potentials with hydrogen, you will likely want to set the mass of H
+atoms to be 10x or 20x larger to avoid having to use a tiny timestep.
+You can do this by using the <A HREF = "mass.html">mass</A> command after using the
+<A HREF = "doc/pair_coeff.html">pair_coeff</A> command to read the BOP potential
+file.
+</P>
+<P>One option can be specified as a keyword with the pair_style command.
</P>
<P>The <I>save</I> keyword gives you the option to calculate in advance and
store a set of distances, angles, and derivatives of angles. The
default is to not do this, but to calculate them on-the-fly each time
they are needed. The former may be faster, but takes more memory.
The latter requires less memory, but may be slower. It is best to
test this option to optimize the speed of BOP for your particular
system configuration.
</P>
<HR>
<P>Only a single pair_coeff command is used with the <I>bop</I> style which
specifies a BOP potential file, with parameters for all needed
elements. These are mapped to LAMMPS atom types by specifying
N additional arguments after the filename in the pair_coeff command,
where N is the number of LAMMPS atom types:
</P>
<UL><LI>filename
<LI>N element names = mapping of BOP elements to atom types
</UL>
<P>As an example, imagine the CdTe.bop file has BOP values for Cd
and Te. If your LAMMPS simulation has 4 atoms types and you want the
1st 3 to be Cd, and the 4th to be Te, you would use the following
pair_coeff command:
</P>
<PRE>pair_coeff * * CdTe Cd Cd Cd Te
</PRE>
<P>The 1st 2 arguments must be * * so as to span all LAMMPS atom types.
The first three Cd arguments map LAMMPS atom types 1,2,3 to the Cd
element in the BOP file. The final Te argument maps LAMMPS atom type
4 to the Te element in the BOP file.
</P>
<P>BOP files in the <I>potentials</I> directory of the LAMMPS distribution
have a ".bop" suffix. The potentials are in tabulated form containing
pre-tabulated pair functions for phi_ij(r_ij), beta_(sigma,ij)(r_ij),
and beta_pi,ij)(r_ij).
</P>
<P>The parameters/coefficients format for the different kinds of BOP
files are given below with variables matching the formulation of Ward
(<A HREF = "#Ward">Ward</A>) and Zhou (<A HREF = "#Zhou">Zhou</A>). Each header line containing a
":" is preceded by a blank line.
</P>
<HR>
<P><B>No angular table file format</B>:
</P>
<P>The parameters/coefficients format for the BOP potentials input file
containing pre-tabulated functions of g is given below with variables
matching the formulation of Ward (<A HREF = "#Ward">Ward</A>). This format also
assumes the angular functions have the formulation of (<A HREF = "#Ward">Ward</A>).
</P>
<UL><LI>Line 1: # elements N
</UL>
<P>The first line is followed by N lines containing the atomic
number, mass, and element symbol of each element.
</P>
<P>Following the definition of the elements several global variables for
the tabulated functions are given.
</P>
<UL><LI>Line 1: nr, nBOt (nr is the number of divisions the radius is broken
into for function tables and MUST be a factor of 5; nBOt is the number
of divisions for the tabulated values of THETA_(S,ij)
<LI>Line 2: delta_1-delta_7 (if all are not used in the particular
<LI>formulation, set unused values to 0.0)
</UL>
<P>Following this N lines for e_1-e_N containing p_pi.
</P>
<UL><LI>Line 3: p_pi (for e_1)
<LI>Line 4: p_pi (for e_2 and continues to e_N)
</UL>
<P>The next section contains several pair constants for the number of
interaction types e_i-e_j, with i=1->N, j=i->N
</P>
<UL><LI>Line 1: r_cut (for e_1-e_1 interactions)
<LI>Line 2: c_sigma, a_sigma, c_pi, a_pi
<LI>Line 3: delta_sigma, delta_pi
<LI>Line 4: f_sigma, k_sigma, delta_3 (This delta_3 is similar to that of
the previous section but is interaction type dependent)
</UL>
<P>The next section contains a line for each three body interaction type
e_j-e_i-e_k with i=0->N, j=0->N, k=j->N
</P>
<UL><LI>Line 1: g_(sigma0), g_(sigma1), g_(sigma2) (These are coefficients for
g_(sigma,jik)(THETA_ijk) for e_1-e_1-e_1 interaction. <A HREF = "#Ward">Ward</A>
contains the full expressions for the constants as functions of
b_(sigma,ijk), p_(sigma,ijk), u_(sigma,ijk))
<LI>Line 2: g_(sigma0), g_(sigma1), g_(sigma2) (for e_1-e_1-e_2)
</UL>
<P>The next section contains a block for each interaction type for the
phi_ij(r_ij). Each block has nr entries with 5 entries per line.
</P>
<UL><LI>Line 1: phi(r1), phi(r2), phi(r3), phi(r4), phi(r5) (for the e_1-e_1
interaction type)
<LI>Line 2: phi(r6), phi(r7), phi(r8), phi(r9), phi(r10) (this continues
until nr)
<LI>...
<LI>Line nr/5_1: phi(r1), phi(r2), phi(r3), phi(r4), phi(r5), (for the
e_1-e_1 interaction type)
</UL>
<P>The next section contains a block for each interaction type for the
beta_(sigma,ij)(r_ij). Each block has nr entries with 5 entries per
line.
</P>
<UL><LI>Line 1: beta_sigma(r1), beta_sigma(r2), beta_sigma(r3), beta_sigma(r4),
beta_sigma(r5) (for the e_1-e_1 interaction type)
<LI>Line 2: beta_sigma(r6), beta_sigma(r7), beta_sigma(r8), beta_sigma(r9),
beta_sigma(r10) (this continues until nr)
<LI>...
<LI>Line nr/5+1: beta_sigma(r1), beta_sigma(r2), beta_sigma(r3),
beta_sigma(r4), beta_sigma(r5) (for the e_1-e_2 interaction type)
</UL>
<P>The next section contains a block for each interaction type for
beta_(pi,ij)(r_ij). Each block has nr entries with 5 entries per line.
</P>
<UL><LI>Line 1: beta_pi(r1), beta_pi(r2), beta_pi(r3), beta_pi(r4), beta_pi(r5)
(for the e_1-e_1 interaction type)
<LI>Line 2: beta_pi(r6), beta_pi(r7), beta_pi(r8), beta_pi(r9),
beta_pi(r10) (this continues until nr)
<LI>...
<LI>Line nr/5+1: beta_pi(r1), beta_pi(r2), beta_pi(r3), beta_pi(r4),
beta_pi(r5) (for the e_1-e_2 interaction type)
</UL>
<P>The next section contains a block for each interaction type for the
THETA_(S,ij)((THETA_(sigma,ij))^(1/2), f_(sigma,ij)). Each block has
nBOt entries with 5 entries per line.
</P>
<UL><LI>Line 1: THETA_(S,ij)(r1), THETA_(S,ij)(r2), THETA_(S,ij)(r3),
THETA_(S,ij)(r4), THETA_(S,ij)(r5) (for the e_1-e_2 interaction type)
<LI>Line 2: THETA_(S,ij)(r6), THETA_(S,ij)(r7), THETA_(S,ij)(r8),
THETA_(S,ij)(r9), THETA_(S,ij)(r10) (this continues until nBOt)
<LI>...
<LI>Line nBOt/5+1: THETA_(S,ij)(r1), THETA_(S,ij)(r2), THETA_(S,ij)(r3),
THETA_(S,ij)(r4), THETA_(S,ij)(r5) (for the e_1-e_2 interaction type)
</UL>
<P>The next section contains a block of N lines for e_1-e_N
</P>
<UL><LI>Line 1: delta^mu (for e_1)
<LI>Line 2: delta^mu (for e_2 and repeats to e_N)
</UL>
<P>The last section contains more constants for e_i-e_j interactions with
i=0->N, j=i->N
</P>
<UL><LI>Line 1: (A_ij)^(mu*nu) (for e1-e1)
<LI>Line 2: (A_ij)^(mu*nu) (for e1-e2 and repeats as above)
</UL>
<HR>
<P><B>Angular spline table file format</B>:
</P>
<P>The parameters/coefficients format for the BOP potentials input file
containing pre-tabulated functions of g is given below with variables
matching the formulation of Ward (<A HREF = "#Ward">Ward</A>). This format also
assumes the angular functions have the formulation of (<A HREF = "#Zhou">Zhou</A>).
</P>
<UL><LI>Line 1: # elements N
</UL>
<P>The first line is followed by N lines containing the atomic
number, mass, and element symbol of each element.
</P>
<P>Following the definition of the elements several global variables for
the tabulated functions are given.
</P>
<UL><LI>Line 1: nr, ntheta, nBOt (nr is the number of divisions the radius is broken
into for function tables and MUST be a factor of 5; ntheta is the power of the
power of the spline used to fit the angular function; nBOt is the number
of divisions for the tabulated values of THETA_(S,ij)
<LI>Line 2: delta_1-delta_7 (if all are not used in the particular
<LI>formulation, set unused values to 0.0)
</UL>
<P>Following this N lines for e_1-e_N containing p_pi.
</P>
<UL><LI>Line 3: p_pi (for e_1)
<LI>Line 4: p_pi (for e_2 and continues to e_N)
</UL>
<P>The next section contains several pair constants for the number of
interaction types e_i-e_j, with i=1->N, j=i->N
</P>
<UL><LI>Line 1: r_cut (for e_1-e_1 interactions)
<LI>Line 2: c_sigma, a_sigma, c_pi, a_pi
<LI>Line 3: delta_sigma, delta_pi
<LI>Line 4: f_sigma, k_sigma, delta_3 (This delta_3 is similar to that of
the previous section but is interaction type dependent)
</UL>
<P>The next section contains a line for each three body interaction type
e_j-e_i-e_k with i=0->N, j=0->N, k=j->N
</P>
-<LI>Line 1: g0, g1, g2... (These are coefficients for
-the angular spline of the g_(sigma,jik)(THETA_ijk) for e_1-e_1-e_1 interaction.
-The function can contain up to 10 term thus 10 constants. The first line
-can contain up to five constants. If the spline has more than five terms
-the second g0, g1, g2 (for e_1-e_1-e_2)
+<LI>Line 1: g0, g1, g2... (These are coefficients for the angular spline
+of the g_(sigma,jik)(THETA_ijk) for e_1-e_1-e_1 interaction. The
+function can contain up to 10 term thus 10 constants. The first line
+can contain up to five constants. If the spline has more than five
+terms the second line will contain the remaining constants The
+following lines will then contain the constants for the remainaing g0,
+g1, g2... (for e_1-e_1-e_2) and the other three body
+interactions
</UL>
<P>The rest of the table has the same structure as the previous section
(see above).
</P>
<HR>
<P><B>Angular no-spline table file format</B>:
</P>
<P>The parameters/coefficients format for the BOP potentials input file
containing pre-tabulated functions of g is given below with variables
matching the formulation of Ward (<A HREF = "#Ward">Ward</A>). This format also
assumes the angular functions have the formulation of (<A HREF = "#Zhou">Zhou</A>).
</P>
<UL><LI>Line 1: # elements N
</UL>
<P>The first two lines are followed by N lines containing the atomic
number, mass, and element symbol of each element.
</P>
<P>Following the definition of the elements several global variables for
the tabulated functions are given.
</P>
<UL><LI>Line 1: nr, ntheta, nBOt (nr is the number of divisions the radius is broken
into for function tables and MUST be a factor of 5; ntheta is the number of
divisions for the tabulated values of the g angular function; nBOt is the number
of divisions for the tabulated values of THETA_(S,ij)
<LI>Line 2: delta_1-delta_7 (if all are not used in the particular
<LI>formulation, set unused values to 0.0)
</UL>
<P>Following this N lines for e_1-e_N containing p_pi.
</P>
<UL><LI>Line 3: p_pi (for e_1)
<LI>Line 4: p_pi (for e_2 and continues to e_N)
</UL>
<P>The next section contains several pair constants for the number of
interaction types e_i-e_j, with i=1->N, j=i->N
</P>
<UL><LI>Line 1: r_cut (for e_1-e_1 interactions)
<LI>Line 2: c_sigma, a_sigma, c_pi, a_pi
<LI>Line 3: delta_sigma, delta_pi
<LI>Line 4: f_sigma, k_sigma, delta_3 (This delta_3 is similar to that of
the previous section but is interaction type dependent)
</UL>
<P>The next section contains a line for each three body interaction type
e_j-e_i-e_k with i=0->N, j=0->N, k=j->N
</P>
<UL><LI>Line 1: g(theta1), g(theta2), g(theta3), g(theta4), g(theta5) (for the e_1-e_1-e_1
interaction type)
<LI>Line 2: g(theta6), g(theta7), g(theta8), g(theta9), g(theta10) (this continues
until ntheta)
<LI>...
<LI>Line ntheta/5+1: g(theta1), g(theta2), g(theta3), g(theta4), g(theta5), (for the
e_1-e_1-e_2 interaction type)
</UL>
<P>The rest of the table has the same structure as the previous section (see above).
</P>
<HR>
<P><B>Mixing, shift, table tail correction, restart</B>:
</P>
<P>This pair style does not support the <A HREF = "pair_modify.html">pair_modify</A>
mix, shift, table, and tail options.
</P>
<P>This pair style does not write its information to <A HREF = "restart.html">binary restart
files</A>, since it is stored in potential files. Thus, you
need to re-specify the pair_style and pair_coeff commands in an input
script that reads a restart file.
</P>
<P>This pair style can only be used via the <I>pair</I> keyword of the
<A HREF = "run_style.html">run_style respa</A> command. It does not support the
<I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
</P>
<HR>
<P><B>Restrictions:</B>
</P>
<P>These pair styles are part of the MANYBODY package. They are only
enabled if LAMMPS was built with that package (which it is by default).
See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A> section for more
info.
</P>
<P>These pair potentials require the <A HREF = "newton.html">newtion</A> setting to be
"on" for pair interactions.
</P>
<P>The CdTe.bop and GaAs.bop potential files provided with LAMMPS (see the
potentials directory) are parameterized for metal <A HREF = "units.html">units</A>.
You can use the BOP potential with any LAMMPS units, but you would need
to create your own BOP potential file with coefficients listed in the
appropriate units if your simulation does not use "metal" units.
</P>
<P><B>Related commands:</B>
</P>
<P><A HREF = "pair_coeff.html">pair_coeff</A>
</P>
<P><B>Default:</B>
</P>
<P>non-tabulated potential file, a_0 is non-zero.
</P>
<HR>
<A NAME = "Pettofor_1"></A>
<P><B>(Pettifor_1)</B> D.G. Pettifor and I.I. Oleinik, Phys. Rev. B, 59, 8487
(1999).
</P>
<A NAME = "Pettofor_2"></A>
<P><B>(Pettifor_2)</B> D.G. Pettifor and I.I. Oleinik, Phys. Rev. Lett., 84,
4124 (2000).
</P>
<A NAME = "Pettofor_3"></A>
<P><B>(Pettifor_3)</B> D.G. Pettifor and I.I. Oleinik, Phys. Rev. B, 65, 172103
(2002).
</P>
<A NAME = "Murdick"></A>
<P><B>(Murdick)</B> D.A. Murdick, X.W. Zhou, H.N.G. Wadley, D. Nguyen-Manh, R.
Drautz, and D.G. Pettifor, Phys. Rev. B, 73, 45206 (2006).
</P>
<A NAME = "Ward"></A>
<P><B>(Ward)</B> D.K. Ward, X.W. Zhou, B.M. Wong, F.P. Doty, and J.A.
Zimmerman, Phys. Rev. B, 85,115206 (2012).
</P>
<A NAME = "Zhou"></A>
<P><B>(Zhou)</B> X.W. Zhou, D.K. Ward, M. Foster (TBP).
</P>
</HTML>
diff --git a/doc/pair_bop.txt b/doc/pair_bop.txt
index 1af054208..d1c7e7739 100644
--- a/doc/pair_bop.txt
+++ b/doc/pair_bop.txt
@@ -1,396 +1,409 @@
"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
:link(lws,http://lammps.sandia.gov)
:link(ld,Manual.html)
:link(lc,Section_commands.html#comm)
:line
pair_style bop command :h3
[Syntax:]
pair_style bop keyword ... :pre
zero or more keywords may be appended :l
keyword = {save} :l
save = pre-compute and save some values :pre
:ule
[Examples:]
pair_style bop
pair_coeff * * ../potentials/CdTe_bop Cd Te
pair_style bop save
pair_coeff * * ../potentials/CdTe.bop.table Cd Te Te
comm_modify cutoff 14.70 :pre
[Description:]
The {bop} pair style computes Bond-Order Potentials (BOP) based on
quantum mechanical theory incorporating both sigma and pi bondings.
By analytically deriving the BOP from quantum mechanical theory its
transferability to different phases can approach that of quantum
mechanical methods. This potential is similar to the original BOP
developed by Pettifor ("Pettifor_1"_#Pettifor_1,
"Pettifor_2"_#Pettifor_2, "Pettifor_3"_#Pettifor_3) and later updated
by Murdick, Zhou, and Ward ("Murdick"_#Murdick, "Ward"_#Ward).
The BOP potential consists of three terms:
:c,image(Eqs/pair_bop.jpg)
where phi_ij(r_ij) is a short-range two-body function representing the
repulsion between a pair of ion cores, beta_(sigma,ij)(r_ij) and
beta_(sigma,ij)(r_ij) are respectively sigma and pi bond ingtegrals,
THETA_(sigma,ij) and THETA_(pi,ij) are sigma and pi bond-orders, and
U_prom is the promotion energy for sp-valent systems.
The detailed formulas for this potential are given in Ward
("Ward"_#Ward); here we provide only a brief description.
The repulsive energy phi_ij(r_ij) and the bond integrals
beta_(sigma,ij)(r_ij) and beta_(phi,ij)(r_ij) are functions of the
interatomic distance r_ij between atom i and j. Each of these
potentials has a smooth cutoff at a radius of r_(cut,ij). These
smooth cutoffs ensure stable behavior at situations with high sampling
near the cutoff such as melts and surfaces.
The bond-orders can be viewed as environment-dependent local variables
that are ij bond specific. The maximum value of the sigma bond-order
(THETA_sigma) is 1, while that of the pi bond-order (THETA_pi) is 2,
attributing to a maximum value of the total bond-order
(THETA_sigma+THETA_pi) of 3. The sigma and pi bond-orders reflect the
ubiquitous single-, double-, and triple- bond behavior of
chemistry. Their analytical expressions can be derived from tight-
binding theory by recursively expanding an inter-site Green's function
as a continued fraction. To accurately represent the bonding with a
computationally efficient potential formulation suitable for MD
simulations, the derived BOP only takes (and retains) the first two
levels of the recursive representations for both the sigma and the pi
bond-orders. Bond-order terms can be understood in terms of molecular
orbital hopping paths based upon the Cyrot-Lackmann theorem
("Pettifor_1"_#Pettifor_1). The sigma bond-order with a half-full
valence shell is used to interpolate the bond-order expressiont that
incorporated explicite valance band filling. This pi bond-order
expression also contains also contains a three-member ring term that
allows implementation of an asymmetric density of states, which helps
to either stabilize or destabilize close-packed structures. The pi
bond-order includes hopping paths of length 4. This enables the
incorporation of dihedral angles effects.
-One option can be specified as a keyword with the
-pair_style command.
+IMPORTANT NOTE: Note that unlike for other potentials, cutoffs for BOP
+potentials are not set in the pair_style or pair_coeff command; they
+are specified in the BOP potential files themselves. Likewise, the
+BOP potential files list atomic masses; thus you do not need to use
+the "mass"_mass.html command to specify them. Note that for BOP
+potentials with hydrogen, you will likely want to set the mass of H
+atoms to be 10x or 20x larger to avoid having to use a tiny timestep.
+You can do this by using the "mass"_mass.html command after using the
+"pair_coeff"_doc/pair_coeff.html command to read the BOP potential
+file.
+
+One option can be specified as a keyword with the pair_style command.
The {save} keyword gives you the option to calculate in advance and
store a set of distances, angles, and derivatives of angles. The
default is to not do this, but to calculate them on-the-fly each time
they are needed. The former may be faster, but takes more memory.
The latter requires less memory, but may be slower. It is best to
test this option to optimize the speed of BOP for your particular
system configuration.
:line
Only a single pair_coeff command is used with the {bop} style which
specifies a BOP potential file, with parameters for all needed
elements. These are mapped to LAMMPS atom types by specifying
N additional arguments after the filename in the pair_coeff command,
where N is the number of LAMMPS atom types:
filename
N element names = mapping of BOP elements to atom types :ul
As an example, imagine the CdTe.bop file has BOP values for Cd
and Te. If your LAMMPS simulation has 4 atoms types and you want the
1st 3 to be Cd, and the 4th to be Te, you would use the following
pair_coeff command:
pair_coeff * * CdTe Cd Cd Cd Te :pre
The 1st 2 arguments must be * * so as to span all LAMMPS atom types.
The first three Cd arguments map LAMMPS atom types 1,2,3 to the Cd
element in the BOP file. The final Te argument maps LAMMPS atom type
4 to the Te element in the BOP file.
BOP files in the {potentials} directory of the LAMMPS distribution
have a ".bop" suffix. The potentials are in tabulated form containing
pre-tabulated pair functions for phi_ij(r_ij), beta_(sigma,ij)(r_ij),
and beta_pi,ij)(r_ij).
The parameters/coefficients format for the different kinds of BOP
files are given below with variables matching the formulation of Ward
("Ward"_#Ward) and Zhou ("Zhou"_#Zhou). Each header line containing a
":" is preceded by a blank line.
:line
[No angular table file format]:
The parameters/coefficients format for the BOP potentials input file
containing pre-tabulated functions of g is given below with variables
matching the formulation of Ward ("Ward"_#Ward). This format also
assumes the angular functions have the formulation of ("Ward"_#Ward).
Line 1: # elements N :ul
The first line is followed by N lines containing the atomic
number, mass, and element symbol of each element.
Following the definition of the elements several global variables for
the tabulated functions are given.
Line 1: nr, nBOt (nr is the number of divisions the radius is broken
into for function tables and MUST be a factor of 5; nBOt is the number
of divisions for the tabulated values of THETA_(S,ij) :ulb,l
Line 2: delta_1-delta_7 (if all are not used in the particular :l
formulation, set unused values to 0.0) :l,ule
Following this N lines for e_1-e_N containing p_pi.
Line 3: p_pi (for e_1)
Line 4: p_pi (for e_2 and continues to e_N) :ul
The next section contains several pair constants for the number of
interaction types e_i-e_j, with i=1->N, j=i->N
Line 1: r_cut (for e_1-e_1 interactions) :ulb,l
Line 2: c_sigma, a_sigma, c_pi, a_pi :l
Line 3: delta_sigma, delta_pi :l
Line 4: f_sigma, k_sigma, delta_3 (This delta_3 is similar to that of
the previous section but is interaction type dependent) :l,ule
The next section contains a line for each three body interaction type
e_j-e_i-e_k with i=0->N, j=0->N, k=j->N
Line 1: g_(sigma0), g_(sigma1), g_(sigma2) (These are coefficients for
g_(sigma,jik)(THETA_ijk) for e_1-e_1-e_1 interaction. "Ward"_#Ward
contains the full expressions for the constants as functions of
b_(sigma,ijk), p_(sigma,ijk), u_(sigma,ijk)) :ulb,l
Line 2: g_(sigma0), g_(sigma1), g_(sigma2) (for e_1-e_1-e_2) :l,ule
The next section contains a block for each interaction type for the
phi_ij(r_ij). Each block has nr entries with 5 entries per line.
Line 1: phi(r1), phi(r2), phi(r3), phi(r4), phi(r5) (for the e_1-e_1
interaction type) :ulb,l
Line 2: phi(r6), phi(r7), phi(r8), phi(r9), phi(r10) (this continues
until nr) :l
... :l
Line nr/5_1: phi(r1), phi(r2), phi(r3), phi(r4), phi(r5), (for the
e_1-e_1 interaction type) :l,ule
The next section contains a block for each interaction type for the
beta_(sigma,ij)(r_ij). Each block has nr entries with 5 entries per
line.
Line 1: beta_sigma(r1), beta_sigma(r2), beta_sigma(r3), beta_sigma(r4),
beta_sigma(r5) (for the e_1-e_1 interaction type) :ulb,l
Line 2: beta_sigma(r6), beta_sigma(r7), beta_sigma(r8), beta_sigma(r9),
beta_sigma(r10) (this continues until nr) :l
... :l
Line nr/5+1: beta_sigma(r1), beta_sigma(r2), beta_sigma(r3),
beta_sigma(r4), beta_sigma(r5) (for the e_1-e_2 interaction type) :l,ule
The next section contains a block for each interaction type for
beta_(pi,ij)(r_ij). Each block has nr entries with 5 entries per line.
Line 1: beta_pi(r1), beta_pi(r2), beta_pi(r3), beta_pi(r4), beta_pi(r5)
(for the e_1-e_1 interaction type) :ulb,l
Line 2: beta_pi(r6), beta_pi(r7), beta_pi(r8), beta_pi(r9),
beta_pi(r10) (this continues until nr) :l
... :l
Line nr/5+1: beta_pi(r1), beta_pi(r2), beta_pi(r3), beta_pi(r4),
beta_pi(r5) (for the e_1-e_2 interaction type) :l,ule
The next section contains a block for each interaction type for the
THETA_(S,ij)((THETA_(sigma,ij))^(1/2), f_(sigma,ij)). Each block has
nBOt entries with 5 entries per line.
Line 1: THETA_(S,ij)(r1), THETA_(S,ij)(r2), THETA_(S,ij)(r3),
THETA_(S,ij)(r4), THETA_(S,ij)(r5) (for the e_1-e_2 interaction type) :ulb,l
Line 2: THETA_(S,ij)(r6), THETA_(S,ij)(r7), THETA_(S,ij)(r8),
THETA_(S,ij)(r9), THETA_(S,ij)(r10) (this continues until nBOt) :l
... :l
Line nBOt/5+1: THETA_(S,ij)(r1), THETA_(S,ij)(r2), THETA_(S,ij)(r3),
THETA_(S,ij)(r4), THETA_(S,ij)(r5) (for the e_1-e_2 interaction type) :l,ule
The next section contains a block of N lines for e_1-e_N
Line 1: delta^mu (for e_1)
Line 2: delta^mu (for e_2 and repeats to e_N) :ul
The last section contains more constants for e_i-e_j interactions with
i=0->N, j=i->N
Line 1: (A_ij)^(mu*nu) (for e1-e1)
Line 2: (A_ij)^(mu*nu) (for e1-e2 and repeats as above) :ul
:line
[Angular spline table file format]:
The parameters/coefficients format for the BOP potentials input file
containing pre-tabulated functions of g is given below with variables
matching the formulation of Ward ("Ward"_#Ward). This format also
assumes the angular functions have the formulation of ("Zhou"_#Zhou).
Line 1: # elements N :ul
The first line is followed by N lines containing the atomic
number, mass, and element symbol of each element.
Following the definition of the elements several global variables for
the tabulated functions are given.
Line 1: nr, ntheta, nBOt (nr is the number of divisions the radius is broken
into for function tables and MUST be a factor of 5; ntheta is the power of the
power of the spline used to fit the angular function; nBOt is the number
of divisions for the tabulated values of THETA_(S,ij) :ulb,l
Line 2: delta_1-delta_7 (if all are not used in the particular :l
formulation, set unused values to 0.0) :l,ule
Following this N lines for e_1-e_N containing p_pi.
Line 3: p_pi (for e_1)
Line 4: p_pi (for e_2 and continues to e_N) :ul
The next section contains several pair constants for the number of
interaction types e_i-e_j, with i=1->N, j=i->N
Line 1: r_cut (for e_1-e_1 interactions) :ulb,l
Line 2: c_sigma, a_sigma, c_pi, a_pi :l
Line 3: delta_sigma, delta_pi :l
Line 4: f_sigma, k_sigma, delta_3 (This delta_3 is similar to that of
the previous section but is interaction type dependent) :l,ule
The next section contains a line for each three body interaction type
e_j-e_i-e_k with i=0->N, j=0->N, k=j->N
-Line 1: g0, g1, g2... (These are coefficients for
-the angular spline of the g_(sigma,jik)(THETA_ijk) for e_1-e_1-e_1 interaction.
-The function can contain up to 10 term thus 10 constants. The first line
-can contain up to five constants. If the spline has more than five terms
-the second g0, g1, g2 (for e_1-e_1-e_2) :l,ule
+Line 1: g0, g1, g2... (These are coefficients for the angular spline
+of the g_(sigma,jik)(THETA_ijk) for e_1-e_1-e_1 interaction. The
+function can contain up to 10 term thus 10 constants. The first line
+can contain up to five constants. If the spline has more than five
+terms the second line will contain the remaining constants The
+following lines will then contain the constants for the remainaing g0,
+g1, g2... (for e_1-e_1-e_2) and the other three body
+interactions :l,ule
The rest of the table has the same structure as the previous section
(see above).
:line
[Angular no-spline table file format]:
The parameters/coefficients format for the BOP potentials input file
containing pre-tabulated functions of g is given below with variables
matching the formulation of Ward ("Ward"_#Ward). This format also
assumes the angular functions have the formulation of ("Zhou"_#Zhou).
Line 1: # elements N :ul
The first two lines are followed by N lines containing the atomic
number, mass, and element symbol of each element.
Following the definition of the elements several global variables for
the tabulated functions are given.
Line 1: nr, ntheta, nBOt (nr is the number of divisions the radius is broken
into for function tables and MUST be a factor of 5; ntheta is the number of
divisions for the tabulated values of the g angular function; nBOt is the number
of divisions for the tabulated values of THETA_(S,ij) :ulb,l
Line 2: delta_1-delta_7 (if all are not used in the particular :l
formulation, set unused values to 0.0) :l,ule
Following this N lines for e_1-e_N containing p_pi.
Line 3: p_pi (for e_1)
Line 4: p_pi (for e_2 and continues to e_N) :ul
The next section contains several pair constants for the number of
interaction types e_i-e_j, with i=1->N, j=i->N
Line 1: r_cut (for e_1-e_1 interactions) :ulb,l
Line 2: c_sigma, a_sigma, c_pi, a_pi :l
Line 3: delta_sigma, delta_pi :l
Line 4: f_sigma, k_sigma, delta_3 (This delta_3 is similar to that of
the previous section but is interaction type dependent) :l,ule
The next section contains a line for each three body interaction type
e_j-e_i-e_k with i=0->N, j=0->N, k=j->N
Line 1: g(theta1), g(theta2), g(theta3), g(theta4), g(theta5) (for the e_1-e_1-e_1
interaction type) :ulb,l
Line 2: g(theta6), g(theta7), g(theta8), g(theta9), g(theta10) (this continues
until ntheta) :l
... :l
Line ntheta/5+1: g(theta1), g(theta2), g(theta3), g(theta4), g(theta5), (for the
e_1-e_1-e_2 interaction type) :l,ule
The rest of the table has the same structure as the previous section (see above).
:line
[Mixing, shift, table tail correction, restart]:
This pair style does not support the "pair_modify"_pair_modify.html
mix, shift, table, and tail options.
This pair style does not write its information to "binary restart
files"_restart.html, since it is stored in potential files. Thus, you
need to re-specify the pair_style and pair_coeff commands in an input
script that reads a restart file.
This pair style can only be used via the {pair} keyword of the
"run_style respa"_run_style.html command. It does not support the
{inner}, {middle}, {outer} keywords.
:line
[Restrictions:]
These pair styles are part of the MANYBODY package. They are only
enabled if LAMMPS was built with that package (which it is by default).
See the "Making LAMMPS"_Section_start.html#start_3 section for more
info.
These pair potentials require the "newtion"_newton.html setting to be
"on" for pair interactions.
The CdTe.bop and GaAs.bop potential files provided with LAMMPS (see the
potentials directory) are parameterized for metal "units"_units.html.
You can use the BOP potential with any LAMMPS units, but you would need
to create your own BOP potential file with coefficients listed in the
appropriate units if your simulation does not use "metal" units.
[Related commands:]
"pair_coeff"_pair_coeff.html
[Default:]
non-tabulated potential file, a_0 is non-zero.
:line
:link(Pettofor_1)
[(Pettifor_1)] D.G. Pettifor and I.I. Oleinik, Phys. Rev. B, 59, 8487
(1999).
:link(Pettofor_2)
[(Pettifor_2)] D.G. Pettifor and I.I. Oleinik, Phys. Rev. Lett., 84,
4124 (2000).
:link(Pettofor_3)
[(Pettifor_3)] D.G. Pettifor and I.I. Oleinik, Phys. Rev. B, 65, 172103
(2002).
:link(Murdick)
[(Murdick)] D.A. Murdick, X.W. Zhou, H.N.G. Wadley, D. Nguyen-Manh, R.
Drautz, and D.G. Pettifor, Phys. Rev. B, 73, 45206 (2006).
:link(Ward)
[(Ward)] D.K. Ward, X.W. Zhou, B.M. Wong, F.P. Doty, and J.A.
Zimmerman, Phys. Rev. B, 85,115206 (2012).
:link(Zhou)
[(Zhou)] X.W. Zhou, D.K. Ward, M. Foster (TBP).
diff --git a/doc/pair_eam.html b/doc/pair_eam.html
index afc55cbba..3bb2cb901 100644
--- a/doc/pair_eam.html
+++ b/doc/pair_eam.html
@@ -1,480 +1,480 @@
<HTML>
<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A>
</CENTER>
<HR>
<H3>pair_style eam command
</H3>
<H3>pair_style eam/cuda command
</H3>
<H3>pair_style eam/gpu command
</H3>
<H3>pair_style eam/kk command
</H3>
<H3>pair_style eam/omp command
</H3>
<H3>pair_style eam/opt command
</H3>
<H3>pair_style eam/alloy command
</H3>
<H3>pair_style eam/alloy/cuda command
</H3>
<H3>pair_style eam/alloy/gpu command
</H3>
<H3>pair_style eam/alloy/kk command
</H3>
<H3>pair_style eam/alloy/omp command
</H3>
<H3>pair_style eam/alloy/opt command
</H3>
<H3>pair_style eam/cd command
</H3>
<H3>pair_style eam/cd/omp command
</H3>
<H3>pair_style eam/fs command
</H3>
<H3>pair_style eam/fs/cuda command
</H3>
<H3>pair_style eam/fs/gpu command
</H3>
<H3>pair_style eam/fs/kk command
</H3>
<H3>pair_style eam/fs/omp command
</H3>
<H3>pair_style eam/fs/opt command
</H3>
<P><B>Syntax:</B>
</P>
<PRE>pair_style style
</PRE>
<UL><LI>style = <I>eam</I> or <I>eam/alloy</I> or <I>eam/cd</I> or <I>eam/fs</I>
</UL>
<P><B>Examples:</B>
</P>
<PRE>pair_style eam
pair_coeff * * cuu3
pair_coeff 1*3 1*3 niu3.eam
</PRE>
<PRE>pair_style eam/alloy
pair_coeff * * ../potentials/NiAlH_jea.eam.alloy Ni Al Ni Ni
</PRE>
<PRE>pair_style eam/cd
pair_coeff * * ../potentials/FeCr.cdeam Fe Cr
</PRE>
<PRE>pair_style eam/fs
pair_coeff * * NiAlH_jea.eam.fs Ni Al Ni Ni
</PRE>
<P><B>Description:</B>
</P>
<P>Style <I>eam</I> computes pairwise interactions for metals and metal alloys
using embedded-atom method (EAM) potentials <A HREF = "#Daw">(Daw)</A>. The total
energy Ei of an atom I is given by
</P>
<CENTER><IMG SRC = "Eqs/pair_eam.jpg">
</CENTER>
<P>where F is the embedding energy which is a function of the atomic
electron density rho, phi is a pair potential interaction, and alpha
and beta are the element types of atoms I and J. The multi-body
nature of the EAM potential is a result of the embedding energy term.
Both summations in the formula are over all neighbors J of atom I
within the cutoff distance.
</P>
<P>The cutoff distance and the tabulated values of the functionals F,
rho, and phi are listed in one or more files which are specified by
the <A HREF = "pair_coeff.html">pair_coeff</A> command. These are ASCII text files
in a DYNAMO-style format which is described below. DYNAMO was the
original serial EAM MD code, written by the EAM originators. Several
DYNAMO potential files for different metals are included in the
"potentials" directory of the LAMMPS distribution. All of these files
are parameterized in terms of LAMMPS <A HREF = "units.html">metal units</A>.
</P>
<P>IMPORTANT NOTE: The <I>eam</I> style reads single-element EAM potentials in
the DYNAMO <I>funcfl</I> format. Either single element or alloy systems
can be modeled using multiple <I>funcfl</I> files and style <I>eam</I>. For the
alloy case LAMMPS mixes the single-element potentials to produce alloy
potentials, the same way that DYNAMO does. Alternatively, a single
DYNAMO <I>setfl</I> file or Finnis/Sinclair EAM file can be used by LAMMPS
to model alloy systems by invoking the <I>eam/alloy</I> or <I>eam/cd</I> or
<I>eam/fs</I> styles as described below. These files require no mixing
since they specify alloy interactions explicitly.
</P>
-<P>Note that unlike for other potentials, cutoffs for EAM potentials are
-not set in the pair_style or pair_coeff command; they are specified in
-the EAM potential files themselves. Likewise, the EAM potential files
-list atomic masses; thus you do not need to use the <A HREF = "mass.html">mass</A>
-command to specify them.
+<P>IMPORTANT NOTE: Note that unlike for other potentials, cutoffs for EAM
+potentials are not set in the pair_style or pair_coeff command; they
+are specified in the EAM potential files themselves. Likewise, the
+EAM potential files list atomic masses; thus you do not need to use
+the <A HREF = "mass.html">mass</A> command to specify them.
</P>
<P>There are several WWW sites that distribute and document EAM
potentials stored in DYNAMO or other formats:
</P>
<PRE>http://www.ctcms.nist.gov/potentials
http://cst-www.nrl.navy.mil/ccm6/ap
http://enpub.fulton.asu.edu/cms/potentials/main/main.htm
</PRE>
<P>These potentials should be usable with LAMMPS, though the alternate
formats would need to be converted to the DYNAMO format used by LAMMPS
and described on this page. The NIST site is maintained by Chandler
Becker (cbecker at nist.gov) who is good resource for info on
interatomic potentials and file formats.
</P>
<HR>
<P>For style <I>eam</I>, potential values are read from a file that is in the
DYNAMO single-element <I>funcfl</I> format. If the DYNAMO file was created
by a Fortran program, it cannot have "D" values in it for exponents.
C only recognizes "e" or "E" for scientific notation.
</P>
<P>Note that unlike for other potentials, cutoffs for EAM potentials are
not set in the pair_style or pair_coeff command; they are specified in
the EAM potential files themselves.
</P>
<P>For style <I>eam</I> a potential file must be assigned to each I,I pair of
atom types by using one or more pair_coeff commands, each with a
single argument:
</P>
<UL><LI>filename
</UL>
<P>Thus the following command
</P>
<PRE>pair_coeff *2 1*2 cuu3.eam
</PRE>
<P>will read the cuu3 potential file and use the tabulated Cu values for
F, phi, rho that it contains for type pairs 1,1 and 2,2 (type pairs
1,2 and 2,1 are ignored). See the <A HREF = "pair_coeff.html">pair_coeff</A> doc
page for alternate ways to specify the path for the potential file.
In effect, this makes atom types 1 and 2 in LAMMPS be Cu atoms.
Different single-element files can be assigned to different atom types
to model an alloy system. The mixing to create alloy potentials for
type pairs with I != J is done automatically the same way that the
serial DYNAMO code originally did it; you do not need to specify
coefficients for these type pairs.
</P>
<P><I>Funcfl</I> files in the <I>potentials</I> directory of the LAMMPS
distribution have an ".eam" suffix. A DYNAMO single-element <I>funcfl</I>
file is formatted as follows:
</P>
<UL><LI>line 1: comment (ignored)
<LI>line 2: atomic number, mass, lattice constant, lattice type (e.g. FCC)
<LI>line 3: Nrho, drho, Nr, dr, cutoff
</UL>
<P>On line 2, all values but the mass are ignored by LAMMPS. The mass is
in mass <A HREF = "units.html">units</A>, e.g. mass number or grams/mole for metal
units. The cubic lattice constant is in Angstroms. On line 3, Nrho
and Nr are the number of tabulated values in the subsequent arrays,
drho and dr are the spacing in density and distance space for the
values in those arrays, and the specified cutoff becomes the pairwise
cutoff used by LAMMPS for the potential. The units of dr are
Angstroms; I'm not sure of the units for drho - some measure of
electron density.
</P>
<P>Following the three header lines are three arrays of tabulated values:
</P>
<UL><LI>embedding function F(rho) (Nrho values)
<LI>effective charge function Z(r) (Nr values)
<LI>density function rho(r) (Nr values)
</UL>
<P>The values for each array can be listed as multiple values per line,
so long as each array starts on a new line. For example, the
individual Z(r) values are for r = 0,dr,2*dr, ... (Nr-1)*dr.
</P>
<P>The units for the embedding function F are eV. The units for the
density function rho are the same as for drho (see above, electron
density). The units for the effective charge Z are "atomic charge" or
sqrt(Hartree * Bohr-radii). For two interacting atoms i,j this is used
by LAMMPS to compute the pair potential term in the EAM energy
expression as r*phi, in units of eV-Angstroms, via the formula
</P>
<PRE>r*phi = 27.2 * 0.529 * Zi * Zj
</PRE>
<P>where 1 Hartree = 27.2 eV and 1 Bohr = 0.529 Angstroms.
</P>
<HR>
<P>Style <I>eam/alloy</I> computes pairwise interactions using the same
formula as style <I>eam</I>. However the associated
<A HREF = "pair_coeff.html">pair_coeff</A> command reads a DYNAMO <I>setfl</I> file
instead of a <I>funcfl</I> file. <I>Setfl</I> files can be used to model a
single-element or alloy system. In the alloy case, as explained
above, <I>setfl</I> files contain explicit tabulated values for alloy
interactions. Thus they allow more generality than <I>funcfl</I> files for
modeling alloys.
</P>
<P>For style <I>eam/alloy</I>, potential values are read from a file that is
in the DYNAMO multi-element <I>setfl</I> format, except that element names
(Ni, Cu, etc) are added to one of the lines in the file. If the
DYNAMO file was created by a Fortran program, it cannot have "D"
values in it for exponents. C only recognizes "e" or "E" for
scientific notation.
</P>
<P>Only a single pair_coeff command is used with the <I>eam/alloy</I> style
which specifies a DYNAMO <I>setfl</I> file, which contains information for
M elements. These are mapped to LAMMPS atom types by specifying N
additional arguments after the filename in the pair_coeff command,
where N is the number of LAMMPS atom types:
</P>
<UL><LI>filename
<LI>N element names = mapping of <I>setfl</I> elements to atom types
</UL>
<P>As an example, the potentials/NiAlH_jea.eam.alloy file is a <I>setfl</I>
file which has tabulated EAM values for 3 elements and their alloy
interactions: Ni, Al, and H. See the <A HREF = "pair_coeff.html">pair_coeff</A> doc
page for alternate ways to specify the path for the potential file.
If your LAMMPS simulation has 4 atoms types and you want the 1st 3 to
be Ni, and the 4th to be Al, you would use the following pair_coeff
command:
</P>
<PRE>pair_coeff * * NiAlH_jea.eam.alloy Ni Ni Ni Al
</PRE>
<P>The 1st 2 arguments must be * * so as to span all LAMMPS atom types.
The first three Ni arguments map LAMMPS atom types 1,2,3 to the Ni
element in the <I>setfl</I> file. The final Al argument maps LAMMPS atom
type 4 to the Al element in the <I>setfl</I> file. Note that there is no
requirement that your simulation use all the elements specified by the
<I>setfl</I> file.
</P>
<P>If a mapping value is specified as NULL, the mapping is not performed.
This can be used when an <I>eam/alloy</I> potential is used as part of the
<I>hybrid</I> pair style. The NULL values are placeholders for atom types
that will be used with other potentials.
</P>
<P><I>Setfl</I> files in the <I>potentials</I> directory of the LAMMPS distribution
have an ".eam.alloy" suffix. A DYNAMO multi-element <I>setfl</I> file is
formatted as follows:
</P>
<UL><LI>lines 1,2,3 = comments (ignored)
<LI>line 4: Nelements Element1 Element2 ... ElementN
<LI>line 5: Nrho, drho, Nr, dr, cutoff
</UL>
<P>In a DYNAMO <I>setfl</I> file, line 4 only lists Nelements = the # of
elements in the <I>setfl</I> file. For LAMMPS, the element name (Ni, Cu,
etc) of each element must be added to the line, in the order the
elements appear in the file.
</P>
<P>The meaning and units of the values in line 5 is the same as for the
<I>funcfl</I> file described above. Note that the cutoff (in Angstroms) is
a global value, valid for all pairwise interactions for all element
pairings.
</P>
<P>Following the 5 header lines are Nelements sections, one for each
element, each with the following format:
</P>
<UL><LI>line 1 = atomic number, mass, lattice constant, lattice type (e.g. FCC)
<LI>embedding function F(rho) (Nrho values)
<LI>density function rho(r) (Nr values)
</UL>
<P>As with the <I>funcfl</I> files, only the mass (in mass <A HREF = "units.html">units</A>,
e.g. mass number or grams/mole for metal units) is used by LAMMPS from
the 1st line. The cubic lattice constant is in Angstroms. The F and
rho arrays are unique to a single element and have the same format and
units as in a <I>funcfl</I> file.
</P>
<P>Following the Nelements sections, Nr values for each pair potential
phi(r) array are listed for all i,j element pairs in the same format
as other arrays. Since these interactions are symmetric (i,j = j,i)
only phi arrays with i >= j are listed, in the following order: i,j =
(1,1), (2,1), (2,2), (3,1), (3,2), (3,3), (4,1), ..., (Nelements,
Nelements). Unlike the effective charge array Z(r) in <I>funcfl</I> files,
the tabulated values for each phi function are listed in <I>setfl</I> files
directly as r*phi (in units of eV-Angstroms), since they are for atom
pairs.
</P>
<HR>
<P>Style <I>eam/cd</I> is similar to the <I>eam/alloy</I> style, except that it
computes alloy pairwise interactions using the concentration-dependent
embedded-atom method (CD-EAM). This model can reproduce the enthalpy
of mixing of alloys over the full composition range, as described in
<A HREF = "#Stukowski">(Stukowski)</A>.
</P>
<P>The pair_coeff command is specified the same as for the <I>eam/alloy</I>
style. However the DYNAMO <I>setfl</I> file must has two
lines added to it, at the end of the file:
</P>
<UL><LI>line 1: Comment line (ignored)
<LI>line 2: N Coefficient0 Coefficient1 ... CoeffincientN
</UL>
<P>The last line begins with the degree <I>N</I> of the polynomial function
<I>h(x)</I> that modifies the cross interaction between A and B elements.
Then <I>N+1</I> coefficients for the terms of the polynomial are then
listed.
</P>
<P>Modified EAM <I>setfl</I> files used with the <I>eam/cd</I> style must contain
exactly two elements, i.e. in the current implementation the <I>eam/cd</I>
style only supports binary alloys. The first and second elements in
the input EAM file are always taken as the <I>A</I> and <I>B</I> species.
</P>
<P><I>CD-EAM</I> files in the <I>potentials</I> directory of the LAMMPS
distribution have a ".cdeam" suffix.
</P>
<HR>
<P>Style <I>eam/fs</I> computes pairwise interactions for metals and metal
alloys using a generalized form of EAM potentials due to Finnis and
Sinclair <A HREF = "#Finnis">(Finnis)</A>. The total energy Ei of an atom I is
given by
</P>
<CENTER><IMG SRC = "Eqs/pair_eam_fs.jpg">
</CENTER>
<P>This has the same form as the EAM formula above, except that rho is
now a functional specific to the atomic types of both atoms I and J,
so that different elements can contribute differently to the total
electron density at an atomic site depending on the identity of the
element at that atomic site.
</P>
<P>The associated <A HREF = "pair_coeff.html">pair_coeff</A> command for style <I>eam/fs</I>
reads a DYNAMO <I>setfl</I> file that has been extended to include
additional rho_alpha_beta arrays of tabulated values. A discussion of
how FS EAM differs from conventional EAM alloy potentials is given in
<A HREF = "#Ackland1">(Ackland1)</A>. An example of such a potential is the same
author's Fe-P FS potential <A HREF = "#Ackland2">(Ackland2)</A>. Note that while FS
potentials always specify the embedding energy with a square root
dependence on the total density, the implementation in LAMMPS does not
require that; the user can tabulate any functional form desired in the
FS potential files.
</P>
<P>For style <I>eam/fs</I>, the form of the pair_coeff command is exactly the
same as for style <I>eam/alloy</I>, e.g.
</P>
<PRE>pair_coeff * * NiAlH_jea.eam.fs Ni Ni Ni Al
</PRE>
<P>where there are N additional arguments after the filename, where N is
the number of LAMMPS atom types. See the <A HREF = "pair_coeff.html">pair_coeff</A>
doc page for alternate ways to specify the path for the potential
file. The N values determine the mapping of LAMMPS atom types to EAM
elements in the file, as described above for style <I>eam/alloy</I>. As
with <I>eam/alloy</I>, if a mapping value is NULL, the mapping is not
performed. This can be used when an <I>eam/fs</I> potential is used as
part of the <I>hybrid</I> pair style. The NULL values are used as
placeholders for atom types that will be used with other potentials.
</P>
<P>FS EAM files include more information than the DYNAMO <I>setfl</I> format
files read by <I>eam/alloy</I>, in that i,j density functionals for all
pairs of elements are included as needed by the Finnis/Sinclair
formulation of the EAM.
</P>
<P>FS EAM files in the <I>potentials</I> directory of the LAMMPS distribution
have an ".eam.fs" suffix. They are formatted as follows:
</P>
<UL><LI>lines 1,2,3 = comments (ignored)
<LI>line 4: Nelements Element1 Element2 ... ElementN
<LI>line 5: Nrho, drho, Nr, dr, cutoff
</UL>
<P>The 5-line header section is identical to an EAM <I>setfl</I> file.
</P>
<P>Following the header are Nelements sections, one for each element I,
each with the following format:
</P>
<UL><LI>line 1 = atomic number, mass, lattice constant, lattice type (e.g. FCC)
<LI>embedding function F(rho) (Nrho values)
<LI>density function rho(r) for element I at element 1 (Nr values)
<LI>density function rho(r) for element I at element 2
<LI>...
<LI>density function rho(r) for element I at element Nelement
</UL>
<P>The units of these quantities in line 1 are the same as for <I>setfl</I>
files. Note that the rho(r) arrays in Finnis/Sinclair can be
asymmetric (i,j != j,i) so there are Nelements^2 of them listed in the
file.
</P>
<P>Following the Nelements sections, Nr values for each pair potential
phi(r) array are listed in the same manner (r*phi, units of
eV-Angstroms) as in EAM <I>setfl</I> files. Note that in Finnis/Sinclair,
the phi(r) arrays are still symmetric, so only phi arrays for i >= j
are listed.
</P>
<HR>
<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
functionally the same as the corresponding style without the suffix.
They have been optimized to run faster, depending on your available
hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
of the manual. The accelerated styles take the same arguments and
should produce the same results, except for round-off and precision
issues.
</P>
<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
KOKKOS, USER-OMP and OPT packages, respectively. They are only
enabled if LAMMPS was built with those packages. See the <A HREF = "Section_start.html#start_3">Making
LAMMPS</A> section for more info.
</P>
<P>You can specify the accelerated styles explicitly in your input script
by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
switch</A> when you invoke LAMMPS, or you can
use the <A HREF = "suffix.html">suffix</A> command in your input script.
</P>
<P>See <A HREF = "Section_accelerate.html">Section_accerlate</A> of the manual for more
instructions on how to use the accelerated styles effectively.
</P>
<HR>
<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
</P>
<P>For atom type pairs I,J and I != J, where types I and J correspond to
two different element types, mixing is performed by LAMMPS as
described above with the individual styles. You never need to specify
a pair_coeff command with I != J arguments for the eam styles.
</P>
<P>This pair style does not support the <A HREF = "pair_modify.html">pair_modify</A>
shift, table, and tail options.
</P>
<P>The eam pair styles do not write their information to <A HREF = "restart.html">binary restart
files</A>, since it is stored in tabulated potential files.
Thus, you need to re-specify the pair_style and pair_coeff commands in
an input script that reads a restart file.
</P>
<P>The eam pair styles can only be used via the <I>pair</I> keyword of the
<A HREF = "run_style.html">run_style respa</A> command. They do not support the
<I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
</P>
<HR>
<P><B>Restrictions:</B>
</P>
<P>All of these styles except the <I>eam/cd</I> style are part of the MANYBODY
package. They are only enabled if LAMMPS was built with that package
(which it is by default). See the <A HREF = "Section_start.html#start_3">Making
LAMMPS</A> section for more info.
</P>
<P>The <I>eam/cd</I> style is part of the USER-MISC package and also requires
the MANYBODY package. It is only enabled if LAMMPS was built with
those packages. See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A>
section for more info.
</P>
<P><B>Related commands:</B>
</P>
<P><A HREF = "pair_coeff.html">pair_coeff</A>
</P>
<P><B>Default:</B> none
</P>
<HR>
<A NAME = "Ackland1"></A>
<P><B>(Ackland1)</B> Ackland, Condensed Matter (2005).
</P>
<A NAME = "Ackland2"></A>
<P><B>(Ackland2)</B> Ackland, Mendelev, Srolovitz, Han and Barashev, Journal
of Physics: Condensed Matter, 16, S2629 (2004).
</P>
<A NAME = "Daw"></A>
<P><B>(Daw)</B> Daw, Baskes, Phys Rev Lett, 50, 1285 (1983).
Daw, Baskes, Phys Rev B, 29, 6443 (1984).
</P>
<A NAME = "Finnis"></A>
<P><B>(Finnis)</B> Finnis, Sinclair, Philosophical Magazine A, 50, 45 (1984).
</P>
<A NAME = "Stukowski"></A>
<P><B>(Stukowski)</B> Stukowski, Sadigh, Erhart, Caro; Modeling Simulation
Materials Science & Engineering, 7, 075005 (2009).
</P>
</HTML>
diff --git a/doc/pair_eam.txt b/doc/pair_eam.txt
index f88d9363c..1edec6b9e 100644
--- a/doc/pair_eam.txt
+++ b/doc/pair_eam.txt
@@ -1,451 +1,451 @@
"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
:link(lws,http://lammps.sandia.gov)
:link(ld,Manual.html)
:link(lc,Section_commands.html#comm)
:line
pair_style eam command :h3
pair_style eam/cuda command :h3
pair_style eam/gpu command :h3
pair_style eam/kk command :h3
pair_style eam/omp command :h3
pair_style eam/opt command :h3
pair_style eam/alloy command :h3
pair_style eam/alloy/cuda command :h3
pair_style eam/alloy/gpu command :h3
pair_style eam/alloy/kk command :h3
pair_style eam/alloy/omp command :h3
pair_style eam/alloy/opt command :h3
pair_style eam/cd command :h3
pair_style eam/cd/omp command :h3
pair_style eam/fs command :h3
pair_style eam/fs/cuda command :h3
pair_style eam/fs/gpu command :h3
pair_style eam/fs/kk command :h3
pair_style eam/fs/omp command :h3
pair_style eam/fs/opt command :h3
[Syntax:]
pair_style style :pre
style = {eam} or {eam/alloy} or {eam/cd} or {eam/fs} :ul
[Examples:]
pair_style eam
pair_coeff * * cuu3
pair_coeff 1*3 1*3 niu3.eam :pre
pair_style eam/alloy
pair_coeff * * ../potentials/NiAlH_jea.eam.alloy Ni Al Ni Ni :pre
pair_style eam/cd
pair_coeff * * ../potentials/FeCr.cdeam Fe Cr :pre
pair_style eam/fs
pair_coeff * * NiAlH_jea.eam.fs Ni Al Ni Ni :pre
[Description:]
Style {eam} computes pairwise interactions for metals and metal alloys
using embedded-atom method (EAM) potentials "(Daw)"_#Daw. The total
energy Ei of an atom I is given by
:c,image(Eqs/pair_eam.jpg)
where F is the embedding energy which is a function of the atomic
electron density rho, phi is a pair potential interaction, and alpha
and beta are the element types of atoms I and J. The multi-body
nature of the EAM potential is a result of the embedding energy term.
Both summations in the formula are over all neighbors J of atom I
within the cutoff distance.
The cutoff distance and the tabulated values of the functionals F,
rho, and phi are listed in one or more files which are specified by
the "pair_coeff"_pair_coeff.html command. These are ASCII text files
in a DYNAMO-style format which is described below. DYNAMO was the
original serial EAM MD code, written by the EAM originators. Several
DYNAMO potential files for different metals are included in the
"potentials" directory of the LAMMPS distribution. All of these files
are parameterized in terms of LAMMPS "metal units"_units.html.
IMPORTANT NOTE: The {eam} style reads single-element EAM potentials in
the DYNAMO {funcfl} format. Either single element or alloy systems
can be modeled using multiple {funcfl} files and style {eam}. For the
alloy case LAMMPS mixes the single-element potentials to produce alloy
potentials, the same way that DYNAMO does. Alternatively, a single
DYNAMO {setfl} file or Finnis/Sinclair EAM file can be used by LAMMPS
to model alloy systems by invoking the {eam/alloy} or {eam/cd} or
{eam/fs} styles as described below. These files require no mixing
since they specify alloy interactions explicitly.
-Note that unlike for other potentials, cutoffs for EAM potentials are
-not set in the pair_style or pair_coeff command; they are specified in
-the EAM potential files themselves. Likewise, the EAM potential files
-list atomic masses; thus you do not need to use the "mass"_mass.html
-command to specify them.
+IMPORTANT NOTE: Note that unlike for other potentials, cutoffs for EAM
+potentials are not set in the pair_style or pair_coeff command; they
+are specified in the EAM potential files themselves. Likewise, the
+EAM potential files list atomic masses; thus you do not need to use
+the "mass"_mass.html command to specify them.
There are several WWW sites that distribute and document EAM
potentials stored in DYNAMO or other formats:
http://www.ctcms.nist.gov/potentials
http://cst-www.nrl.navy.mil/ccm6/ap
http://enpub.fulton.asu.edu/cms/potentials/main/main.htm :pre
These potentials should be usable with LAMMPS, though the alternate
formats would need to be converted to the DYNAMO format used by LAMMPS
and described on this page. The NIST site is maintained by Chandler
Becker (cbecker at nist.gov) who is good resource for info on
interatomic potentials and file formats.
:line
For style {eam}, potential values are read from a file that is in the
DYNAMO single-element {funcfl} format. If the DYNAMO file was created
by a Fortran program, it cannot have "D" values in it for exponents.
C only recognizes "e" or "E" for scientific notation.
Note that unlike for other potentials, cutoffs for EAM potentials are
not set in the pair_style or pair_coeff command; they are specified in
the EAM potential files themselves.
For style {eam} a potential file must be assigned to each I,I pair of
atom types by using one or more pair_coeff commands, each with a
single argument:
filename :ul
Thus the following command
pair_coeff *2 1*2 cuu3.eam :pre
will read the cuu3 potential file and use the tabulated Cu values for
F, phi, rho that it contains for type pairs 1,1 and 2,2 (type pairs
1,2 and 2,1 are ignored). See the "pair_coeff"_pair_coeff.html doc
page for alternate ways to specify the path for the potential file.
In effect, this makes atom types 1 and 2 in LAMMPS be Cu atoms.
Different single-element files can be assigned to different atom types
to model an alloy system. The mixing to create alloy potentials for
type pairs with I != J is done automatically the same way that the
serial DYNAMO code originally did it; you do not need to specify
coefficients for these type pairs.
{Funcfl} files in the {potentials} directory of the LAMMPS
distribution have an ".eam" suffix. A DYNAMO single-element {funcfl}
file is formatted as follows:
line 1: comment (ignored)
line 2: atomic number, mass, lattice constant, lattice type (e.g. FCC)
line 3: Nrho, drho, Nr, dr, cutoff :ul
On line 2, all values but the mass are ignored by LAMMPS. The mass is
in mass "units"_units.html, e.g. mass number or grams/mole for metal
units. The cubic lattice constant is in Angstroms. On line 3, Nrho
and Nr are the number of tabulated values in the subsequent arrays,
drho and dr are the spacing in density and distance space for the
values in those arrays, and the specified cutoff becomes the pairwise
cutoff used by LAMMPS for the potential. The units of dr are
Angstroms; I'm not sure of the units for drho - some measure of
electron density.
Following the three header lines are three arrays of tabulated values:
embedding function F(rho) (Nrho values)
effective charge function Z(r) (Nr values)
density function rho(r) (Nr values) :ul
The values for each array can be listed as multiple values per line,
so long as each array starts on a new line. For example, the
individual Z(r) values are for r = 0,dr,2*dr, ... (Nr-1)*dr.
The units for the embedding function F are eV. The units for the
density function rho are the same as for drho (see above, electron
density). The units for the effective charge Z are "atomic charge" or
sqrt(Hartree * Bohr-radii). For two interacting atoms i,j this is used
by LAMMPS to compute the pair potential term in the EAM energy
expression as r*phi, in units of eV-Angstroms, via the formula
r*phi = 27.2 * 0.529 * Zi * Zj :pre
where 1 Hartree = 27.2 eV and 1 Bohr = 0.529 Angstroms.
:line
Style {eam/alloy} computes pairwise interactions using the same
formula as style {eam}. However the associated
"pair_coeff"_pair_coeff.html command reads a DYNAMO {setfl} file
instead of a {funcfl} file. {Setfl} files can be used to model a
single-element or alloy system. In the alloy case, as explained
above, {setfl} files contain explicit tabulated values for alloy
interactions. Thus they allow more generality than {funcfl} files for
modeling alloys.
For style {eam/alloy}, potential values are read from a file that is
in the DYNAMO multi-element {setfl} format, except that element names
(Ni, Cu, etc) are added to one of the lines in the file. If the
DYNAMO file was created by a Fortran program, it cannot have "D"
values in it for exponents. C only recognizes "e" or "E" for
scientific notation.
Only a single pair_coeff command is used with the {eam/alloy} style
which specifies a DYNAMO {setfl} file, which contains information for
M elements. These are mapped to LAMMPS atom types by specifying N
additional arguments after the filename in the pair_coeff command,
where N is the number of LAMMPS atom types:
filename
N element names = mapping of {setfl} elements to atom types :ul
As an example, the potentials/NiAlH_jea.eam.alloy file is a {setfl}
file which has tabulated EAM values for 3 elements and their alloy
interactions: Ni, Al, and H. See the "pair_coeff"_pair_coeff.html doc
page for alternate ways to specify the path for the potential file.
If your LAMMPS simulation has 4 atoms types and you want the 1st 3 to
be Ni, and the 4th to be Al, you would use the following pair_coeff
command:
pair_coeff * * NiAlH_jea.eam.alloy Ni Ni Ni Al :pre
The 1st 2 arguments must be * * so as to span all LAMMPS atom types.
The first three Ni arguments map LAMMPS atom types 1,2,3 to the Ni
element in the {setfl} file. The final Al argument maps LAMMPS atom
type 4 to the Al element in the {setfl} file. Note that there is no
requirement that your simulation use all the elements specified by the
{setfl} file.
If a mapping value is specified as NULL, the mapping is not performed.
This can be used when an {eam/alloy} potential is used as part of the
{hybrid} pair style. The NULL values are placeholders for atom types
that will be used with other potentials.
{Setfl} files in the {potentials} directory of the LAMMPS distribution
have an ".eam.alloy" suffix. A DYNAMO multi-element {setfl} file is
formatted as follows:
lines 1,2,3 = comments (ignored)
line 4: Nelements Element1 Element2 ... ElementN
line 5: Nrho, drho, Nr, dr, cutoff :ul
In a DYNAMO {setfl} file, line 4 only lists Nelements = the # of
elements in the {setfl} file. For LAMMPS, the element name (Ni, Cu,
etc) of each element must be added to the line, in the order the
elements appear in the file.
The meaning and units of the values in line 5 is the same as for the
{funcfl} file described above. Note that the cutoff (in Angstroms) is
a global value, valid for all pairwise interactions for all element
pairings.
Following the 5 header lines are Nelements sections, one for each
element, each with the following format:
line 1 = atomic number, mass, lattice constant, lattice type (e.g. FCC)
embedding function F(rho) (Nrho values)
density function rho(r) (Nr values) :ul
As with the {funcfl} files, only the mass (in mass "units"_units.html,
e.g. mass number or grams/mole for metal units) is used by LAMMPS from
the 1st line. The cubic lattice constant is in Angstroms. The F and
rho arrays are unique to a single element and have the same format and
units as in a {funcfl} file.
Following the Nelements sections, Nr values for each pair potential
phi(r) array are listed for all i,j element pairs in the same format
as other arrays. Since these interactions are symmetric (i,j = j,i)
only phi arrays with i >= j are listed, in the following order: i,j =
(1,1), (2,1), (2,2), (3,1), (3,2), (3,3), (4,1), ..., (Nelements,
Nelements). Unlike the effective charge array Z(r) in {funcfl} files,
the tabulated values for each phi function are listed in {setfl} files
directly as r*phi (in units of eV-Angstroms), since they are for atom
pairs.
:line
Style {eam/cd} is similar to the {eam/alloy} style, except that it
computes alloy pairwise interactions using the concentration-dependent
embedded-atom method (CD-EAM). This model can reproduce the enthalpy
of mixing of alloys over the full composition range, as described in
"(Stukowski)"_#Stukowski.
The pair_coeff command is specified the same as for the {eam/alloy}
style. However the DYNAMO {setfl} file must has two
lines added to it, at the end of the file:
line 1: Comment line (ignored)
line 2: N Coefficient0 Coefficient1 ... CoeffincientN :ul
The last line begins with the degree {N} of the polynomial function
{h(x)} that modifies the cross interaction between A and B elements.
Then {N+1} coefficients for the terms of the polynomial are then
listed.
Modified EAM {setfl} files used with the {eam/cd} style must contain
exactly two elements, i.e. in the current implementation the {eam/cd}
style only supports binary alloys. The first and second elements in
the input EAM file are always taken as the {A} and {B} species.
{CD-EAM} files in the {potentials} directory of the LAMMPS
distribution have a ".cdeam" suffix.
:line
Style {eam/fs} computes pairwise interactions for metals and metal
alloys using a generalized form of EAM potentials due to Finnis and
Sinclair "(Finnis)"_#Finnis. The total energy Ei of an atom I is
given by
:c,image(Eqs/pair_eam_fs.jpg)
This has the same form as the EAM formula above, except that rho is
now a functional specific to the atomic types of both atoms I and J,
so that different elements can contribute differently to the total
electron density at an atomic site depending on the identity of the
element at that atomic site.
The associated "pair_coeff"_pair_coeff.html command for style {eam/fs}
reads a DYNAMO {setfl} file that has been extended to include
additional rho_alpha_beta arrays of tabulated values. A discussion of
how FS EAM differs from conventional EAM alloy potentials is given in
"(Ackland1)"_#Ackland1. An example of such a potential is the same
author's Fe-P FS potential "(Ackland2)"_#Ackland2. Note that while FS
potentials always specify the embedding energy with a square root
dependence on the total density, the implementation in LAMMPS does not
require that; the user can tabulate any functional form desired in the
FS potential files.
For style {eam/fs}, the form of the pair_coeff command is exactly the
same as for style {eam/alloy}, e.g.
pair_coeff * * NiAlH_jea.eam.fs Ni Ni Ni Al :pre
where there are N additional arguments after the filename, where N is
the number of LAMMPS atom types. See the "pair_coeff"_pair_coeff.html
doc page for alternate ways to specify the path for the potential
file. The N values determine the mapping of LAMMPS atom types to EAM
elements in the file, as described above for style {eam/alloy}. As
with {eam/alloy}, if a mapping value is NULL, the mapping is not
performed. This can be used when an {eam/fs} potential is used as
part of the {hybrid} pair style. The NULL values are used as
placeholders for atom types that will be used with other potentials.
FS EAM files include more information than the DYNAMO {setfl} format
files read by {eam/alloy}, in that i,j density functionals for all
pairs of elements are included as needed by the Finnis/Sinclair
formulation of the EAM.
FS EAM files in the {potentials} directory of the LAMMPS distribution
have an ".eam.fs" suffix. They are formatted as follows:
lines 1,2,3 = comments (ignored)
line 4: Nelements Element1 Element2 ... ElementN
line 5: Nrho, drho, Nr, dr, cutoff :ul
The 5-line header section is identical to an EAM {setfl} file.
Following the header are Nelements sections, one for each element I,
each with the following format:
line 1 = atomic number, mass, lattice constant, lattice type (e.g. FCC)
embedding function F(rho) (Nrho values)
density function rho(r) for element I at element 1 (Nr values)
density function rho(r) for element I at element 2
...
density function rho(r) for element I at element Nelement :ul
The units of these quantities in line 1 are the same as for {setfl}
files. Note that the rho(r) arrays in Finnis/Sinclair can be
asymmetric (i,j != j,i) so there are Nelements^2 of them listed in the
file.
Following the Nelements sections, Nr values for each pair potential
phi(r) array are listed in the same manner (r*phi, units of
eV-Angstroms) as in EAM {setfl} files. Note that in Finnis/Sinclair,
the phi(r) arrays are still symmetric, so only phi arrays for i >= j
are listed.
:line
Styles with a {cuda}, {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are
functionally the same as the corresponding style without the suffix.
They have been optimized to run faster, depending on your available
hardware, as discussed in "Section_accelerate"_Section_accelerate.html
of the manual. The accelerated styles take the same arguments and
should produce the same results, except for round-off and precision
issues.
These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
KOKKOS, USER-OMP and OPT packages, respectively. They are only
enabled if LAMMPS was built with those packages. See the "Making
LAMMPS"_Section_start.html#start_3 section for more info.
You can specify the accelerated styles explicitly in your input script
by including their suffix, or you can use the "-suffix command-line
switch"_Section_start.html#start_7 when you invoke LAMMPS, or you can
use the "suffix"_suffix.html command in your input script.
See "Section_accerlate"_Section_accelerate.html of the manual for more
instructions on how to use the accelerated styles effectively.
:line
[Mixing, shift, table, tail correction, restart, rRESPA info]:
For atom type pairs I,J and I != J, where types I and J correspond to
two different element types, mixing is performed by LAMMPS as
described above with the individual styles. You never need to specify
a pair_coeff command with I != J arguments for the eam styles.
This pair style does not support the "pair_modify"_pair_modify.html
shift, table, and tail options.
The eam pair styles do not write their information to "binary restart
files"_restart.html, since it is stored in tabulated potential files.
Thus, you need to re-specify the pair_style and pair_coeff commands in
an input script that reads a restart file.
The eam pair styles can only be used via the {pair} keyword of the
"run_style respa"_run_style.html command. They do not support the
{inner}, {middle}, {outer} keywords.
:line
[Restrictions:]
All of these styles except the {eam/cd} style are part of the MANYBODY
package. They are only enabled if LAMMPS was built with that package
(which it is by default). See the "Making
LAMMPS"_Section_start.html#start_3 section for more info.
The {eam/cd} style is part of the USER-MISC package and also requires
the MANYBODY package. It is only enabled if LAMMPS was built with
those packages. See the "Making LAMMPS"_Section_start.html#start_3
section for more info.
[Related commands:]
"pair_coeff"_pair_coeff.html
[Default:] none
:line
:link(Ackland1)
[(Ackland1)] Ackland, Condensed Matter (2005).
:link(Ackland2)
[(Ackland2)] Ackland, Mendelev, Srolovitz, Han and Barashev, Journal
of Physics: Condensed Matter, 16, S2629 (2004).
:link(Daw)
[(Daw)] Daw, Baskes, Phys Rev Lett, 50, 1285 (1983).
Daw, Baskes, Phys Rev B, 29, 6443 (1984).
:link(Finnis)
[(Finnis)] Finnis, Sinclair, Philosophical Magazine A, 50, 45 (1984).
:link(Stukowski)
[(Stukowski)] Stukowski, Sadigh, Erhart, Caro; Modeling Simulation
Materials Science & Engineering, 7, 075005 (2009).
diff --git a/examples/qeq/ffield.reax.cho b/examples/qeq/ffield.reax.cho
index 948773c92..e16d1e11b 100755
--- a/examples/qeq/ffield.reax.cho
+++ b/examples/qeq/ffield.reax.cho
@@ -1,123 +1,123 @@
-Reactive MD-force field c/h/o combustion force field: Chenoweth, K.; van Duin, A.C.T.; Goddard, W.A. J. Phys. Chem. A 2008, 112, 1040-1053.
+DATE: 2011-02-18 DATE: 2010-11-03 DATE: 2010-02-19 CONTRIBUTOR: Aidan Thompson, athomps@sandia.gov CITATION: Chenoweth, van Duin and Goddard, J Phys Chem A, 112, 1040-1053 (2008) COMMENT: Reactive MD-force field c/h/o combustion force field: Chenoweth, K.; van Duin, A.C.T.; Goddard, W.A. J. Phys. Chem. A 2008, 112, 1040-1053.
39 ! Number of general parameters
50.0000 !p(boc1)
9.5469 !p(boc2)
26.5405 !p(coa2)
1.5105 !p(trip4)
6.6630 !p(trip3)
70.0000 !kc2
1.0588 !p(ovun6)
4.6000 !p(trip2)
12.1176 !p(ovun7)
13.3056 !p(ovun8)
-70.1292 !p(trip1)
0.0000 !Lower Taper-radius (swa)
10.0000 !Upper Taper-radius (swb)
0.0000 !not used
33.8667 !p(val7)
6.0891 !p(lp1)
1.0563 !p(val9)
2.0384 !p(val10)
6.1431 !not used
6.9290 !p(pen2)
0.3989 !p(pen3)
3.9954 !p(pen4)
0.0000 !not used
5.7796 !p(tor2)
10.0000 !p(tor3)
1.9487 !p(tor4)
0.0000 !not used
2.1645 !p(cot2)
1.5591 !p(vdW1)
0.1000 !Cutoff for bond order*100 (cutoff)
2.1365 !p(coa4)
0.6991 !p(ovun4)
50.0000 !p(ovun3)
1.8512 !p(val8)
0.0000 !not used
0.0000 !not used
0.0000 !not used
0.0000 !not used
2.6962 !p(coa3)
3 ! Nr of atoms; atomID;ro(sigma); Val;atom mass;Rvdw;Dij;gamma;ro(pi);Val(e)
alfa;gamma(w);Val(angle);p(ovun5);n.u.;chiEEM;etaEEM;n.u.
ro(pipi);p(lp2);Heat increment;p(boc4);p(boc3);p(boc5),n.u.;n.u.
p(ovun2);p(val3);n.u.;Val(boc);p(val5);n.u.;n.u.;n.u.
C 1.3825 4.0000 12.0000 1.9133 0.1853 0.9000 1.1359 4.0000
9.7602 2.1346 4.0000 33.2433 79.5548 5.8678 7.0000 0.0000
1.2104 0.0000 199.0303 8.6991 34.7289 13.3894 0.8563 0.0000
-2.8983 2.5000 1.0564 4.0000 2.9663 0.0000 0.0000 0.0000
H 0.7853 1.0000 1.0080 1.5904 0.0419 1.0206 -0.1000 1.0000
9.3557 5.0518 1.0000 0.0000 121.1250 5.3200 7.4366 1.0000
-0.1000 0.0000 62.4879 1.9771 3.3517 0.7571 1.0698 0.0000
-15.7683 2.1488 1.0338 1.0000 2.8793 0.0000 0.0000 0.0000
O 1.2477 2.0000 15.9990 1.9236 0.0904 1.0503 1.0863 6.0000
10.2127 7.7719 4.0000 36.9573 116.0768 8.5000 8.9989 2.0000
0.9088 1.0003 60.8726 20.4140 3.3754 0.2702 0.9745 0.0000
-3.6141 2.7025 1.0493 4.0000 2.9225 0.0000 0.0000 0.0000
6 ! Nr of bonds; at1;at2;De(sigma);De(pi);De(pipi);p(be1);p(bo5);13corr;n.u.;p(bo6),p(ovun1)
p(be2);p(bo3);p(bo4);n.u.;p(bo1);p(bo2)
1 1 156.5953 100.0397 80.0000 -0.8157 -0.4591 1.0000 37.7369 0.4235
0.4527 -0.1000 9.2605 1.0000 -0.0750 6.8316 1.0000 0.0000
1 2 170.2316 0.0000 0.0000 -0.5931 0.0000 1.0000 6.0000 0.7140
5.2267 1.0000 0.0000 1.0000 -0.0500 6.8315 0.0000 0.0000
2 2 156.0973 0.0000 0.0000 -0.1377 0.0000 1.0000 6.0000 0.8240
2.9907 1.0000 0.0000 1.0000 -0.0593 4.8358 0.0000 0.0000
1 3 160.4802 105.1693 23.3059 -0.3873 -0.1613 1.0000 10.8851 1.0000
0.5341 -0.3174 7.0303 1.0000 -0.1463 5.2913 0.0000 0.0000
3 3 60.1463 176.6202 51.1430 -0.2802 -0.1244 1.0000 29.6439 0.9114
0.2441 -0.1239 7.6487 1.0000 -0.1302 6.2919 1.0000 0.0000
2 3 180.4373 0.0000 0.0000 -0.8074 0.0000 1.0000 6.0000 0.5514
1.2490 1.0000 0.0000 1.0000 -0.0657 5.0451 0.0000 0.0000
3 ! Nr of off-diagonal terms. at1;at2;Dij;RvdW;alfa;ro(sigma);ro(pi);ro(pipi)
1 2 0.1219 1.4000 9.8442 1.1203 -1.0000 -1.0000
2 3 0.0344 1.6800 10.3247 0.9013 -1.0000 -1.0000
1 3 0.1131 1.8523 9.8442 1.2775 1.1342 1.0621
18 ! Nr of angles. at1;at2;at3;Thetao,o;p(val1);p(val2);p(coa1);p(val7);p(pen1);p(val4)
1 1 1 67.2326 22.0695 1.6286 0.0000 1.7959 15.4141 1.8089
1 1 2 65.2527 14.3185 6.2977 0.0000 0.5645 0.0000 1.1530
2 1 2 70.0840 25.3540 3.4508 0.0000 0.0050 0.0000 3.0000
1 2 2 0.0000 0.0000 6.0000 0.0000 0.0000 0.0000 1.0400
1 2 1 0.0000 3.4110 7.7350 0.0000 0.0000 0.0000 1.0400
2 2 2 0.0000 27.9213 5.8635 0.0000 0.0000 0.0000 1.0400
1 1 3 49.5561 7.3771 4.9568 0.0000 0.7533 15.9906 1.0010
3 1 3 77.1171 39.8746 2.5403 -24.3902 1.7740 -42.9758 2.1240
2 1 3 65.0000 14.2057 4.8649 0.0000 0.3504 0.0000 1.7185
1 3 1 74.3994 44.7500 0.7982 0.0000 3.0000 0.0000 1.0528
1 3 3 77.9854 36.6201 2.0201 0.0000 0.7434 67.0264 3.0000
3 3 3 80.7324 30.4554 0.9953 0.0000 1.6310 50.0000 1.0783
1 3 2 71.5018 21.7062 0.4735 0.0000 0.5186 0.0000 1.1793
2 3 3 84.9468 23.3540 1.5057 0.0000 2.6374 0.0000 1.3023
2 3 2 77.0645 10.4737 1.2895 0.0000 0.9924 0.0000 1.1043
1 2 3 0.0000 25.0000 3.0000 0.0000 1.0000 0.0000 1.0400
3 2 3 0.0000 0.0148 6.0000 0.0000 0.0000 0.0000 1.0400
2 2 3 0.0000 9.7025 6.0000 0.0000 0.0000 0.0000 1.0400
26 ! Nr of torsions. at1;at2;at3;at4;;V1;V2;V3;p(tor1);p(cot1);n.u;n.u.
1 1 1 1 -0.2500 11.5822 0.1879 -4.7057 -2.2047 0.0000 0.0000
1 1 1 2 -0.2500 31.2596 0.1709 -4.6391 -1.9002 0.0000 0.0000
2 1 1 2 -0.1770 30.0252 0.4340 -5.0019 -2.0697 0.0000 0.0000
1 1 1 3 -0.7098 22.2951 0.0060 -2.5000 -2.1688 0.0000 0.0000
2 1 1 3 -0.3568 22.6472 0.6045 -4.0088 -1.0000 0.0000 0.0000
3 1 1 3 -0.0528 6.8150 0.7498 -5.0913 -1.0000 0.0000 0.0000
1 1 3 1 2.0007 25.5641 -0.0608 -2.6456 -1.1766 0.0000 0.0000
1 1 3 2 -1.1953 42.1545 -1.0000 -8.0821 -1.0000 0.0000 0.0000
2 1 3 1 -0.9284 34.3952 0.7285 -2.5440 -2.4641 0.0000 0.0000
2 1 3 2 -2.5000 79.6980 1.0000 -3.5697 -2.7501 0.0000 0.0000
1 1 3 3 -0.0179 5.0603 -0.1894 -2.5000 -2.0399 0.0000 0.0000
2 1 3 3 -0.5583 80.0000 1.0000 -4.4000 -3.0000 0.0000 0.0000
3 1 3 1 -2.5000 76.0427 -0.0141 -3.7586 -2.9000 0.0000 0.0000
3 1 3 2 0.0345 78.9586 -0.6810 -4.1777 -3.0000 0.0000 0.0000
3 1 3 3 -2.5000 66.3525 0.3986 -3.0293 -3.0000 0.0000 0.0000
1 3 3 1 2.5000 -0.5332 1.0000 -3.5096 -2.9000 0.0000 0.0000
1 3 3 2 -2.5000 3.3219 0.7180 -5.2021 -2.9330 0.0000 0.0000
2 3 3 2 2.2500 -6.2288 1.0000 -2.6189 -1.0000 0.0000 0.0000
1 3 3 3 0.0531 -17.3983 1.0000 -2.5000 -2.1584 0.0000 0.0000
2 3 3 3 0.4723 -12.4144 -1.0000 -2.5000 -1.0000 0.0000 0.0000
3 3 3 3 -2.5000 -25.0000 1.0000 -2.5000 -1.0000 0.0000 0.0000
0 1 2 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0 2 2 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0 2 3 0 0.0000 0.1000 0.0200 -2.5415 0.0000 0.0000 0.0000
0 1 1 0 0.0000 50.0000 0.3000 -4.0000 -2.0000 0.0000 0.0000
0 3 3 0 0.5511 25.4150 1.1330 -5.1903 -1.0000 0.0000 0.0000
1 ! Nr of hydrogen bonds. at1;at2;at3;r(hb);p(hb1);p(hb2);p(hb3)
3 2 3 1.9682 -4.4628 1.7976 3.0000
diff --git a/potentials/AlCu.bop.table b/potentials/AlCu.bop.table
index 56102a04e..cc74dbb62 100644
--- a/potentials/AlCu.bop.table
+++ b/potentials/AlCu.bop.table
@@ -1,5684 +1,5684 @@
-### DATE: 2015-07-07 CONTRIBUTOR: TBA
+# DATE: 2015-07-06 CONTRIBUTOR: X. W. Zhou, xzhou@sandia.gov, Don Ward, donward@sandia.gov, CITATION: Zhou, Ward, and Foster, Phys. Chem. Chem. Phys., under consideration
2
13 2.69800000e+01 Al
29 6.35500000e+01 Cu
2000 7 2000
1.00e-05 1.00e-05 1.00e-05 1.00e-05 1.00e-05 1.00e-02 1.00e-05
0.00000000e+00
0.00000000e+00
4.20000000e+00
4.15806576e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00
5.00000000e-01 0.00000000e+00 1.00000000e+06
3.73600000e+00
6.30356740e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00
5.00000000e-01 0.00000000e+00 1.00000000e+06
3.96800000e+00
2.39432947e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00
5.00000000e-01 0.00000000e+00 1.00000000e+06
-2.02896156e-01 9.41674674e-01 1.37635780e+00 -7.60961858e-01 -1.47487892e+00
1.45319487e+00 5.57901306e-01 -8.90391718e-01
3.43352408e-01 7.62856365e-01 -1.06208772e-01 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00
5.53522291e-01 7.93446897e-01 -3.46969188e-01 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00
-3.70230333e-02 6.66672379e-01 3.70350654e-01 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00
-1.81186082e-01 7.92591267e-01 3.88594816e-01 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00
1.80469879e-01 -1.41771576e-03 3.62224426e-01 2.35730379e+00 -1.74062935e-01
-2.92505648e+00 -1.01927309e-03 1.20155830e+00
4.46488407e+01 4.46488407e+01 4.46488407e+01 4.46488407e+01 4.46488407e+01
4.46488407e+01 4.46488407e+01 4.46488407e+01 4.46488407e+01 4.46488407e+01
4.46488407e+01 4.46488407e+01 4.46488407e+01 4.46488407e+01 4.46488407e+01
4.46488407e+01 4.46488407e+01 4.46488407e+01 4.46488407e+01 4.46488407e+01
4.46488407e+01 4.46488407e+01 4.46488407e+01 4.46488407e+01 4.46488407e+01
4.46488407e+01 4.46488407e+01 4.46488407e+01 4.46488407e+01 4.46488407e+01
4.46488407e+01 4.46488407e+01 4.46488407e+01 4.46488407e+01 4.46488407e+01
4.46488407e+01 4.46488407e+01 4.46488407e+01 4.46488407e+01 4.46488407e+01
4.46488407e+01 4.46488407e+01 4.46488407e+01 4.46488407e+01 4.46488407e+01
4.46488407e+01 4.46488407e+01 4.46488407e+01 4.43339861e+01 4.35766023e+01
4.28470654e+01 4.21438246e+01 4.14654434e+01 4.08105896e+01 4.01780258e+01
3.95666010e+01 3.89752430e+01 3.84029520e+01 3.78487944e+01 3.73118974e+01
3.67914439e+01 3.62866685e+01 3.57968531e+01 3.53213233e+01 3.48594453e+01
3.44106226e+01 3.39742935e+01 3.35499286e+01 3.31370282e+01 3.27351206e+01
3.23437597e+01 3.19625238e+01 3.15910137e+01 3.12288509e+01 3.08756768e+01
3.05311511e+01 3.01949507e+01 2.98667686e+01 2.95463129e+01 2.92333058e+01
2.89274831e+01 2.86285928e+01 2.83363949e+01 2.80506605e+01 2.77711710e+01
2.74977178e+01 2.72301017e+01 2.69681321e+01 2.67116269e+01 2.64604116e+01
2.62143194e+01 2.59731905e+01 2.57368715e+01 2.55052157e+01 2.52780822e+01
2.50553359e+01 2.48368468e+01 2.46224905e+01 2.44121471e+01 2.42057015e+01
2.40030431e+01 2.38040653e+01 2.36086656e+01 2.34167455e+01 2.32282099e+01
2.30429672e+01 2.28609293e+01 2.26820109e+01 2.25061302e+01 2.23332079e+01
2.21631677e+01 2.19959358e+01 2.18314410e+01 2.16696145e+01 2.15103897e+01
2.13537025e+01 2.11994906e+01 2.10476940e+01 2.08982546e+01 2.07511160e+01
2.06062238e+01 2.04635252e+01 2.03229692e+01 2.01845062e+01 2.00480883e+01
1.99136690e+01 1.97812032e+01 1.96506473e+01 1.95219587e+01 1.93950965e+01
1.92700206e+01 1.91466923e+01 1.90250739e+01 1.89051290e+01 1.87868220e+01
1.86701185e+01 1.85549849e+01 1.84413886e+01 1.83292981e+01 1.82186824e+01
1.81095116e+01 1.80017566e+01 1.78953891e+01 1.77903815e+01 1.76867068e+01
1.75843391e+01 1.74832527e+01 1.73834229e+01 1.72848256e+01 1.71874373e+01
1.70912349e+01 1.69961963e+01 1.69022995e+01 1.68095234e+01 1.67178473e+01
1.66272509e+01 1.65377146e+01 1.64492191e+01 1.63617458e+01 1.62752763e+01
1.61897928e+01 1.61052777e+01 1.60217142e+01 1.59390856e+01 1.58573757e+01
1.57765686e+01 1.56966489e+01 1.56176013e+01 1.55394112e+01 1.54620640e+01
1.53855457e+01 1.53098424e+01 1.52349407e+01 1.51608274e+01 1.50874895e+01
1.50149144e+01 1.49430898e+01 1.48720036e+01 1.48016440e+01 1.47319994e+01
1.46630584e+01 1.45948101e+01 1.45272435e+01 1.44603481e+01 1.43941134e+01
1.43285293e+01 1.42635857e+01 1.41992729e+01 1.41355814e+01 1.40725018e+01
1.40100249e+01 1.39481416e+01 1.38868432e+01 1.38261210e+01 1.37659665e+01
1.37063715e+01 1.36473278e+01 1.35888273e+01 1.35308624e+01 1.34734252e+01
1.34165082e+01 1.33601042e+01 1.33042057e+01 1.32488057e+01 1.31938972e+01
1.31394734e+01 1.30855276e+01 1.30320530e+01 1.29790434e+01 1.29264923e+01
1.28743934e+01 1.28227407e+01 1.27715281e+01 1.27207498e+01 1.26703999e+01
1.26204727e+01 1.25709626e+01 1.25218641e+01 1.24731719e+01 1.24248806e+01
1.23769850e+01 1.23294799e+01 1.22823605e+01 1.22356216e+01 1.21892584e+01
1.21432662e+01 1.20976402e+01 1.20523759e+01 1.20074686e+01 1.19629140e+01
1.19187076e+01 1.18748451e+01 1.18313222e+01 1.17881348e+01 1.17452788e+01
1.17027501e+01 1.16605448e+01 1.16186589e+01 1.15770885e+01 1.15358300e+01
1.14948795e+01 1.14542335e+01 1.14138882e+01 1.13738402e+01 1.13340859e+01
1.12946219e+01 1.12554448e+01 1.12165513e+01 1.11779380e+01 1.11396018e+01
1.11015395e+01 1.10637479e+01 1.10262240e+01 1.09889646e+01 1.09519669e+01
1.09152278e+01 1.08787445e+01 1.08425141e+01 1.08065337e+01 1.07708006e+01
1.07353120e+01 1.07000653e+01 1.06650578e+01 1.06302869e+01 1.05957500e+01
1.05614445e+01 1.05273679e+01 1.04935179e+01 1.04598918e+01 1.04264874e+01
1.03933023e+01 1.03603341e+01 1.03275805e+01 1.02950393e+01 1.02627082e+01
1.02305850e+01 1.01986676e+01 1.01669538e+01 1.01354415e+01 1.01041285e+01
1.00730129e+01 1.00420927e+01 1.00113657e+01 9.98083006e+00 9.95048382e+00
9.92032504e+00 9.89035183e+00 9.86056233e+00 9.83095467e+00 9.80152705e+00
9.77227767e+00 9.74320474e+00 9.71430653e+00 9.68558129e+00 9.65702734e+00
9.62864298e+00 9.60042656e+00 9.57237643e+00 9.54449098e+00 9.51676860e+00
9.48920773e+00 9.46180680e+00 9.43456428e+00 9.40747864e+00 9.38054840e+00
9.35377207e+00 9.32714818e+00 9.30067530e+00 9.27435200e+00 9.24817688e+00
9.22214853e+00 9.19626560e+00 9.17052672e+00 9.14493055e+00 9.11947578e+00
9.09416109e+00 9.06898519e+00 9.04394680e+00 9.01904468e+00 8.99427757e+00
8.96964424e+00 8.94514347e+00 8.92077408e+00 8.89653486e+00 8.87242465e+00
8.84844228e+00 8.82458662e+00 8.80085653e+00 8.77725090e+00 8.75376861e+00
8.73040857e+00 8.70716971e+00 8.68405096e+00 8.66105126e+00 8.63816957e+00
8.61540486e+00 8.59275610e+00 8.57022230e+00 8.54780246e+00 8.52549558e+00
8.50330070e+00 8.48121685e+00 8.45924309e+00 8.43737847e+00 8.41562205e+00
8.39397292e+00 8.37243018e+00 8.35099291e+00 8.32966023e+00 8.30843125e+00
8.28730512e+00 8.26628095e+00 8.24535791e+00 8.22453516e+00 8.20381184e+00
8.18318716e+00 8.16266027e+00 8.14223039e+00 8.12189671e+00 8.10165844e+00
8.08151481e+00 8.06146503e+00 8.04150834e+00 8.02164399e+00 8.00187123e+00
7.98218932e+00 7.96259752e+00 7.94309511e+00 7.92368137e+00 7.90435559e+00
7.88511708e+00 7.86596512e+00 7.84689904e+00 7.82791815e+00 7.80902178e+00
7.79020926e+00 7.77147993e+00 7.75283314e+00 7.73426824e+00 7.71578459e+00
7.69738155e+00 7.67905850e+00 7.66081482e+00 7.64264988e+00 7.62456309e+00
7.60655384e+00 7.58862153e+00 7.57076557e+00 7.55298538e+00 7.53528038e+00
7.51764999e+00 7.50009364e+00 7.48261078e+00 7.46520084e+00 7.44786328e+00
7.43059754e+00 7.41340310e+00 7.39627941e+00 7.37922594e+00 7.36224217e+00
7.34532757e+00 7.32848164e+00 7.31170386e+00 7.29499372e+00 7.27835074e+00
7.26177440e+00 7.24526422e+00 7.22881972e+00 7.21244041e+00 7.19612581e+00
7.17987546e+00 7.16368887e+00 7.14756560e+00 7.13150518e+00 7.11550716e+00
7.09957108e+00 7.08369649e+00 7.06788296e+00 7.05213005e+00 7.03643732e+00
7.02080434e+00 7.00523069e+00 6.98971593e+00 6.97425966e+00 6.95886146e+00
6.94352092e+00 6.92823762e+00 6.91301117e+00 6.89784117e+00 6.88272722e+00
6.86766892e+00 6.85266589e+00 6.83771774e+00 6.82282409e+00 6.80798456e+00
6.79319877e+00 6.77846636e+00 6.76378695e+00 6.74916017e+00 6.73458567e+00
6.72006308e+00 6.70559206e+00 6.69117224e+00 6.67680327e+00 6.66248481e+00
6.64821652e+00 6.63399806e+00 6.61982908e+00 6.60570925e+00 6.59163824e+00
6.57761572e+00 6.56364137e+00 6.54971485e+00 6.53583586e+00 6.52200407e+00
6.50821916e+00 6.49448083e+00 6.48078876e+00 6.46714265e+00 6.45354219e+00
6.43998707e+00 6.42647701e+00 6.41301171e+00 6.39959086e+00 6.38621418e+00
6.37288137e+00 6.35959216e+00 6.34634625e+00 6.33314336e+00 6.31998322e+00
6.30686554e+00 6.29379005e+00 6.28075648e+00 6.26776456e+00 6.25481401e+00
6.24190457e+00 6.22903598e+00 6.21620797e+00 6.20342029e+00 6.19067268e+00
6.17796487e+00 6.16529663e+00 6.15266769e+00 6.14007781e+00 6.12752673e+00
6.11501422e+00 6.10254004e+00 6.09010393e+00 6.07770566e+00 6.06534499e+00
6.05302169e+00 6.04073552e+00 6.02848625e+00 6.01627365e+00 6.00409750e+00
5.99195756e+00 5.97985361e+00 5.96778543e+00 5.95575280e+00 5.94375550e+00
5.93179330e+00 5.91986600e+00 5.90797339e+00 5.89611524e+00 5.88429134e+00
5.87250150e+00 5.86074550e+00 5.84902313e+00 5.83733419e+00 5.82567848e+00
5.81405580e+00 5.80246594e+00 5.79090871e+00 5.77938392e+00 5.76789136e+00
5.75643085e+00 5.74500219e+00 5.73360519e+00 5.72223967e+00 5.71090543e+00
5.69960229e+00 5.68833006e+00 5.67708857e+00 5.66587762e+00 5.65469705e+00
5.64354666e+00 5.63242629e+00 5.62133576e+00 5.61027488e+00 5.59924349e+00
5.58824142e+00 5.57726849e+00 5.56632454e+00 5.55540939e+00 5.54452287e+00
5.53366483e+00 5.52283510e+00 5.51203351e+00 5.50125991e+00 5.49051412e+00
5.47979600e+00 5.46910538e+00 5.45844210e+00 5.44780601e+00 5.43719695e+00
5.42661478e+00 5.41605932e+00 5.40553045e+00 5.39502800e+00 5.38455182e+00
5.37410177e+00 5.36367770e+00 5.35327946e+00 5.34290691e+00 5.33255990e+00
5.32223829e+00 5.31194194e+00 5.30167071e+00 5.29142446e+00 5.28120305e+00
5.27100633e+00 5.26083419e+00 5.25068647e+00 5.24056304e+00 5.23046378e+00
5.22038854e+00 5.21033720e+00 5.20030962e+00 5.19030567e+00 5.18032523e+00
5.17036817e+00 5.16043436e+00 5.15052367e+00 5.14063598e+00 5.13077117e+00
5.12092910e+00 5.11110966e+00 5.10131273e+00 5.09153819e+00 5.08178590e+00
5.07205577e+00 5.06234766e+00 5.05266146e+00 5.04299705e+00 5.03335433e+00
5.02373316e+00 5.01413344e+00 5.00455506e+00 4.99499790e+00 4.98546185e+00
4.97594680e+00 4.96645264e+00 4.95697927e+00 4.94752656e+00 4.93809442e+00
4.92868273e+00 4.91929139e+00 4.90992030e+00 4.90056935e+00 4.89123844e+00
4.88192746e+00 4.87263631e+00 4.86336489e+00 4.85411309e+00 4.84488083e+00
4.83566799e+00 4.82647448e+00 4.81730020e+00 4.80814505e+00 4.79900893e+00
4.78989176e+00 4.78079343e+00 4.77171385e+00 4.76265292e+00 4.75361056e+00
4.74458666e+00 4.73558114e+00 4.72659390e+00 4.71762486e+00 4.70867392e+00
4.69974099e+00 4.69082599e+00 4.68192882e+00 4.67304940e+00 4.66418764e+00
4.65534345e+00 4.64651676e+00 4.63770746e+00 4.62891549e+00 4.62014075e+00
4.61138315e+00 4.60264263e+00 4.59391909e+00 4.58521245e+00 4.57652264e+00
4.56784956e+00 4.55919315e+00 4.55055331e+00 4.54192998e+00 4.53332307e+00
4.52473251e+00 4.51615821e+00 4.50760011e+00 4.49905812e+00 4.49053217e+00
4.48202218e+00 4.47352808e+00 4.46504980e+00 4.45658726e+00 4.44814038e+00
4.43970910e+00 4.43129335e+00 4.42289304e+00 4.41450811e+00 4.40613850e+00
4.39778412e+00 4.38944491e+00 4.38112080e+00 4.37281172e+00 4.36451761e+00
4.35623839e+00 4.34797400e+00 4.33972437e+00 4.33148943e+00 4.32326912e+00
4.31506338e+00 4.30687213e+00 4.29869532e+00 4.29053288e+00 4.28238474e+00
4.27425085e+00 4.26613113e+00 4.25802554e+00 4.24993400e+00 4.24185645e+00
4.23379284e+00 4.22574309e+00 4.21770716e+00 4.20968499e+00 4.20167650e+00
4.19368166e+00 4.18570038e+00 4.17773263e+00 4.16977833e+00 4.16183744e+00
4.15390989e+00 4.14599563e+00 4.13809460e+00 4.13020675e+00 4.12233203e+00
4.11447037e+00 4.10662172e+00 4.09878603e+00 4.09096324e+00 4.08315331e+00
4.07535618e+00 4.06757178e+00 4.05980009e+00 4.05204103e+00 4.04429456e+00
4.03656064e+00 4.02883920e+00 4.02113019e+00 4.01343358e+00 4.00574930e+00
3.99807730e+00 3.99041755e+00 3.98276999e+00 3.97513457e+00 3.96751124e+00
3.95989996e+00 3.95230068e+00 3.94471334e+00 3.93713792e+00 3.92957435e+00
3.92202259e+00 3.91448261e+00 3.90695434e+00 3.89943775e+00 3.89193279e+00
3.88443942e+00 3.87695759e+00 3.86948726e+00 3.86202839e+00 3.85458093e+00
3.84714484e+00 3.83972008e+00 3.83230661e+00 3.82490438e+00 3.81751335e+00
3.81013348e+00 3.80276473e+00 3.79540706e+00 3.78806043e+00 3.78072479e+00
3.77340012e+00 3.76608636e+00 3.75878349e+00 3.75149145e+00 3.74421022e+00
3.73693975e+00 3.72968001e+00 3.72243096e+00 3.71519256e+00 3.70796477e+00
3.70074755e+00 3.69354088e+00 3.68634471e+00 3.67915900e+00 3.67198373e+00
3.66481885e+00 3.65766433e+00 3.65052014e+00 3.64338623e+00 3.63626259e+00
3.62914916e+00 3.62204592e+00 3.61495283e+00 3.60786986e+00 3.60079698e+00
3.59373415e+00 3.58668134e+00 3.57963852e+00 3.57260566e+00 3.56558271e+00
3.55856966e+00 3.55156647e+00 3.54457311e+00 3.53758954e+00 3.53061575e+00
3.52365168e+00 3.51669732e+00 3.50975264e+00 3.50281760e+00 3.49589218e+00
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0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
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0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
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0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00
diff --git a/potentials/CCu_v1.bop.table b/potentials/CCu_v1.bop.table
index 5f4ef6e70..dcffb53a4 100644
--- a/potentials/CCu_v1.bop.table
+++ b/potentials/CCu_v1.bop.table
@@ -1,6039 +1,6039 @@
-### DATE: 2015-07-07 CONTRIBUTOR: TBA
+# DATE: 2015-07-05 CONTRIBUTOR: X. W. Zhou, xzhou@sandia.gov CITATION: Zhou, Ward, and Foster, J. Comp. Chem. (2015), DOI: 10.1002/jcc.23949
2
6 1.20100000e+01 C
29 6.35500000e+01 Cu
2000 7 2000
1.00e-05 1.00e-05 1.00e-05 1.00e-05 1.00e-05 1.00e-02 1.00e-05
1.99998421e+00
0.00000000e+00
2.37000000e+00
2.99999703e+00 0.00000000e+00 1.00000000e+00 1.00000000e+00
0.00000000e+00 0.00000000e+00
5.00000000e-01 0.00000000e+00 1.00000000e+06
3.73600000e+00
6.30356740e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00
5.00000000e-01 0.00000000e+00 1.00000000e+06
3.05300000e+00
9.96029190e-01 0.00000000e+00 1.00000000e+00 1.00000000e+00
0.00000000e+00 0.00000000e+00
5.88245233e-01 -4.29170149e+01 1.00000000e+06
3.16255710e-01 1.12568317e+00 6.20143374e-01 -2.96880277e+00 -2.06082024e+00
5.10346502e+00 1.32466267e+00 -2.46058693e+00
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0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
diff --git a/potentials/CCu_v1.bop.table b/potentials/CCu_v2.bop.table
similarity index 73%
copy from potentials/CCu_v1.bop.table
copy to potentials/CCu_v2.bop.table
index 5f4ef6e70..78b908c18 100644
--- a/potentials/CCu_v1.bop.table
+++ b/potentials/CCu_v2.bop.table
@@ -1,6039 +1,6039 @@
-### DATE: 2015-07-07 CONTRIBUTOR: TBA
+### DATA: 2015-07-06 CONTRIBUTOR: X. W. Zhou, xzhou@sandia.gov, Don Ward, donward@sandia.gov, CITATION: Zhou, Ward, and Foster, J. Comp. Chem., in press
2
6 1.20100000e+01 C
29 6.35500000e+01 Cu
2000 7 2000
1.00e-05 1.00e-05 1.00e-05 1.00e-05 1.00e-05 1.00e-02 1.00e-05
1.99998421e+00
0.00000000e+00
2.37000000e+00
2.99999703e+00 0.00000000e+00 1.00000000e+00 1.00000000e+00
0.00000000e+00 0.00000000e+00
5.00000000e-01 0.00000000e+00 1.00000000e+06
3.73600000e+00
6.30356740e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00
5.00000000e-01 0.00000000e+00 1.00000000e+06
- 3.05300000e+00
+ 1.00000000e-01
9.96029190e-01 0.00000000e+00 1.00000000e+00 1.00000000e+00
0.00000000e+00 0.00000000e+00
5.88245233e-01 -4.29170149e+01 1.00000000e+06
3.16255710e-01 1.12568317e+00 6.20143374e-01 -2.96880277e+00 -2.06082024e+00
5.10346502e+00 1.32466267e+00 -2.46058693e+00
3.61196992e-01 7.99990382e-01 -1.61187374e-01 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00
5.82167916e-01 6.31300285e-01 -2.13468201e-01 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00
7.55570927e-01 5.50006907e-01 -3.05577833e-01 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00
-6.95073984e-03 6.63661868e-01 3.43288871e-01 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00
1.80469879e-01 -1.41771576e-03 3.62224426e-01 2.35730379e+00 -1.74062935e-01
-2.92505648e+00 -1.01927309e-03 1.20155830e+00
5.38575175e+02 5.38575175e+02 5.38575175e+02 5.38575175e+02 5.38575175e+02
5.38575175e+02 5.38575175e+02 5.38575175e+02 5.38575175e+02 5.38575175e+02
5.38575175e+02 5.38575175e+02 5.38575175e+02 5.38575175e+02 5.38575175e+02
5.38575175e+02 5.38575175e+02 5.38575175e+02 5.38575175e+02 5.38575175e+02
5.38575175e+02 5.38575175e+02 5.38575175e+02 5.38575175e+02 5.38575175e+02
5.38575175e+02 5.38575175e+02 5.38575175e+02 5.38575175e+02 5.38575175e+02
5.38575175e+02 5.38575175e+02 5.38575175e+02 5.38575175e+02 5.38575175e+02
5.38575175e+02 5.38575175e+02 5.38575175e+02 5.38575175e+02 5.38575175e+02
5.38575175e+02 5.38575175e+02 5.38575175e+02 5.38575175e+02 5.38575175e+02
5.38575175e+02 5.38575175e+02 5.38575175e+02 5.38575175e+02 5.38575175e+02
5.38575175e+02 5.38575175e+02 5.38575175e+02 5.38575175e+02 5.38575175e+02
5.38575175e+02 5.38575175e+02 5.38575175e+02 5.38575175e+02 5.38575175e+02
5.38575175e+02 5.38575175e+02 5.38575175e+02 5.38575175e+02 5.38575175e+02
5.38575175e+02 5.38575175e+02 5.38575175e+02 5.38575175e+02 5.38575175e+02
5.38575175e+02 5.38575175e+02 5.38575175e+02 5.38575175e+02 5.38575175e+02
5.38575175e+02 5.38575175e+02 5.38575175e+02 5.38575175e+02 5.38575175e+02
5.38575175e+02 5.38575175e+02 5.38575175e+02 5.38575175e+02 5.38575175e+02
5.33525197e+02 5.25968082e+02 5.18603333e+02 5.11423921e+02 5.04423149e+02
4.97594636e+02 4.90932294e+02 4.84430315e+02 4.78083154e+02 4.71885515e+02
4.65832335e+02 4.59918775e+02 4.54140207e+02 4.48492200e+02 4.42970512e+02
4.37571082e+02 4.32290015e+02 4.27123580e+02 4.22068196e+02 4.17120430e+02
4.12276983e+02 4.07534691e+02 4.02890513e+02 3.98341526e+02 3.93884921e+02
3.89517996e+02 3.85238153e+02 3.81042889e+02 3.76929797e+02 3.72896558e+02
3.68940938e+02 3.65060784e+02 3.61254020e+02 3.57518647e+02 3.53852733e+02
3.50254415e+02 3.46721897e+02 3.43253443e+02 3.39847377e+02 3.36502080e+02
3.33215987e+02 3.29987587e+02 3.26815417e+02 3.23698064e+02 3.20634160e+02
3.17622382e+02 3.14661449e+02 3.11750121e+02 3.08887199e+02 3.06071519e+02
3.03301955e+02 3.00577416e+02 2.97896843e+02 2.95259211e+02 2.92663526e+02
2.90108823e+02 2.87594166e+02 2.85118648e+02 2.82681387e+02 2.80281528e+02
2.77918240e+02 2.75590718e+02 2.73298177e+02 2.71039857e+02 2.68815018e+02
2.66622941e+02 2.64462927e+02 2.62334299e+02 2.60236393e+02 2.58168570e+02
2.56130202e+02 2.54120683e+02 2.52139420e+02 2.50185837e+02 2.48259374e+02
2.46359485e+02 2.44485637e+02 2.42637314e+02 2.40814011e+02 2.39015235e+02
2.37240510e+02 2.35489367e+02 2.33761351e+02 2.32056020e+02 2.30372941e+02
2.28711691e+02 2.27071860e+02 2.25453047e+02 2.23854859e+02 2.22276915e+02
2.20718843e+02 2.19180277e+02 2.17660864e+02 2.16160256e+02 2.14678114e+02
2.13214109e+02 2.11767916e+02 2.10339221e+02 2.08927715e+02 2.07533097e+02
2.06155073e+02 2.04793355e+02 2.03447663e+02 2.02117720e+02 2.00803259e+02
1.99504017e+02 1.98219737e+02 1.96950167e+02 1.95695062e+02 1.94454181e+02
1.93227289e+02 1.92014156e+02 1.90814556e+02 1.89628270e+02 1.88455081e+02
1.87294778e+02 1.86147154e+02 1.85012006e+02 1.83889137e+02 1.82778353e+02
1.81679462e+02 1.80592279e+02 1.79516621e+02 1.78452310e+02 1.77399169e+02
1.76357028e+02 1.75325719e+02 1.74305075e+02 1.73294937e+02 1.72295144e+02
1.71305543e+02 1.70325980e+02 1.69356306e+02 1.68396375e+02 1.67446043e+02
1.66505169e+02 1.65573615e+02 1.64651245e+02 1.63737927e+02 1.62833530e+02
1.61937926e+02 1.61050989e+02 1.60172595e+02 1.59302625e+02 1.58440958e+02
1.57587479e+02 1.56742072e+02 1.55904626e+02 1.55075030e+02 1.54253175e+02
1.53438956e+02 1.52632267e+02 1.51833005e+02 1.51041071e+02 1.50256365e+02
1.49478789e+02 1.48708247e+02 1.47944647e+02 1.47187895e+02 1.46437901e+02
1.45694576e+02 1.44957831e+02 1.44227581e+02 1.43503741e+02 1.42786228e+02
1.42074960e+02 1.41369856e+02 1.40670838e+02 1.39977827e+02 1.39290746e+02
1.38609522e+02 1.37934079e+02 1.37264345e+02 1.36600248e+02 1.35941718e+02
1.35288685e+02 1.34641082e+02 1.33998841e+02 1.33361896e+02 1.32730182e+02
1.32103636e+02 1.31482194e+02 1.30865795e+02 1.30254377e+02 1.29647881e+02
1.29046247e+02 1.28449418e+02 1.27857336e+02 1.27269945e+02 1.26687189e+02
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1.10653722e+02 1.10194449e+02 1.09738376e+02 1.09285470e+02 1.08835698e+02
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1.04085941e+02 1.03671333e+02 1.03259465e+02 1.02850308e+02 1.02443837e+02
1.02040022e+02 1.01638840e+02 1.01240262e+02 1.00844263e+02 1.00450818e+02
1.00059902e+02 9.96714895e+01 9.92855560e+01 9.89020774e+01 9.85210298e+01
9.81423894e+01 9.77661331e+01 9.73922378e+01 9.70206807e+01 9.66514393e+01
9.62844916e+01 9.59198155e+01 9.55573895e+01 9.51971921e+01 9.48392023e+01
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8.47323128e+01 8.44352060e+01 8.41397350e+01 8.38458856e+01 8.35536439e+01
8.32629960e+01 8.29739284e+01 8.26864274e+01 8.24004796e+01 8.21160720e+01
8.18331914e+01 8.15518248e+01 8.12719596e+01 8.09935830e+01 8.07166825e+01
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7.90855952e+01 7.88186887e+01 7.85531630e+01 7.82890068e+01 7.80262089e+01
7.77647581e+01 7.75046434e+01 7.72458541e+01 7.69883793e+01 7.67322084e+01
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4.59442517e+01 4.58158464e+01 4.56878491e+01 4.55602575e+01 4.54330694e+01
4.53062826e+01 4.51798948e+01 4.50539040e+01 4.49283079e+01 4.48031045e+01
4.46782915e+01 4.45538670e+01 4.44298287e+01 4.43061747e+01 4.41829029e+01
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diff --git a/potentials/CdTeSe.bop.table b/potentials/CdTeSe.bop.table
new file mode 100644
index 000000000..e19aa8d3b
--- /dev/null
+++ b/potentials/CdTeSe.bop.table
@@ -0,0 +1,9664 @@
+### DATE: 2014-08-14 CONTRIBUTOR: X. W. Zhou, xzhou@sandia.gov, CITATION: Zhou, Foster, van Swol, Martin, and Wong, J. Phys. Chem., 118, 20661 (2014)
+ 3
+ 48 1.12410000e+02 Cd
+ 52 1.27600000e+02 Te
+ 34 7.89600000e+01 Se
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+ 1.00000000e+00
+ 1.00000000e+00
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+ 0.00000000e+00
diff --git a/potentials/CdTeZnSeHgS0.sw b/potentials/CdTeZnSeHgS0.sw
new file mode 100644
index 000000000..cae54097d
--- /dev/null
+++ b/potentials/CdTeZnSeHgS0.sw
@@ -0,0 +1,225 @@
+### DATE: 2013-08-09 CONTRIBUTOR: X. W. Zhou, xzhou@sandia.gov, CITATION: Zhou, Ward, Martin, van Swol, Cruz-Campa, and D. Zubia, Phys. Rev. B, 88, 085309 (2013).
+#
+# Note that the way the parameters can be entered is not unique. As one way, we assume that eps_ijk is equal to eps_ik and lambda_ijk is equal to
+# sqrt(lambda_ij*eps_ij*lambda_ik*eps_ik)/eps_ik, and all other parameters in the ijk line are for ik.
+#
+# These entries are in LAMMPS "metal" units: epsilon = eV; sigma = Angstroms; other quantities are unitless;
+#
+# cutoff distance = 4.632
+# eps sigma a lambda gamma cos(theta) A B p q tol
+Cd Cd Cd 1.182358e+00 2.663951e+00 1.527956e+00 3.250000e+01 1.200000e+00 -3.333333e-01 7.917000e+00 7.674460e-01 4.000000e+00 0.000000e+00 0.000000e+00
+Cd Cd Te 1.385284e+00 2.352141e+00 1.810919e+00 3.002537e+01 1.200000e+00 -3.333333e-01 7.049600e+00 8.861252e-01 4.000000e+00 0.000000e+00 0.000000e+00
+Cd Cd Zn 6.908179e-01 2.238699e+00 1.812616e+00 4.251831e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.010632e+00 4.000000e+00 0.000000e+00 0.000000e+00
+Cd Cd Se 1.352371e+00 2.045165e+00 1.953387e+00 3.038855e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.116149e+00 4.000000e+00 0.000000e+00 0.000000e+00
+Cd Cd Hg 4.881231e-01 2.432694e+00 1.677987e+00 5.058167e+01 1.200000e+00 -3.333333e-01 7.049600e+00 6.250999e-01 4.000000e+00 0.000000e+00 0.000000e+00
+Cd Cd S 1.300376e+00 1.804151e+00 2.124568e+00 3.099013e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.540087e+00 4.000000e+00 0.000000e+00 0.000000e+00
+Cd Te Cd 1.182358e+00 2.663951e+00 1.527956e+00 3.517858e+01 1.200000e+00 -3.333333e-01 7.917000e+00 7.674460e-01 4.000000e+00 0.000000e+00 0.000000e+00
+Cd Te Te 1.385284e+00 2.352141e+00 1.810919e+00 3.250000e+01 1.200000e+00 -3.333333e-01 7.049600e+00 8.861252e-01 4.000000e+00 0.000000e+00 0.000000e+00
+Cd Te Zn 6.908179e-01 2.238699e+00 1.812616e+00 4.602259e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.010632e+00 4.000000e+00 0.000000e+00 0.000000e+00
+Cd Te Se 1.352371e+00 2.045165e+00 1.953387e+00 3.289311e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.116149e+00 4.000000e+00 0.000000e+00 0.000000e+00
+Cd Te Hg 4.881231e-01 2.432694e+00 1.677987e+00 5.475051e+01 1.200000e+00 -3.333333e-01 7.049600e+00 6.250999e-01 4.000000e+00 0.000000e+00 0.000000e+00
+Cd Te S 1.300376e+00 1.804151e+00 2.124568e+00 3.354428e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.540087e+00 4.000000e+00 0.000000e+00 0.000000e+00
+Cd Zn Cd 1.182358e+00 2.663951e+00 1.527956e+00 2.484224e+01 1.200000e+00 -3.333333e-01 7.917000e+00 7.674460e-01 4.000000e+00 0.000000e+00 0.000000e+00
+Cd Zn Te 1.385284e+00 2.352141e+00 1.810919e+00 2.295069e+01 1.200000e+00 -3.333333e-01 7.049600e+00 8.861252e-01 4.000000e+00 0.000000e+00 0.000000e+00
+Cd Zn Zn 6.908179e-01 2.238699e+00 1.812616e+00 3.250000e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.010632e+00 4.000000e+00 0.000000e+00 0.000000e+00
+Cd Zn Se 1.352371e+00 2.045165e+00 1.953387e+00 2.322829e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.116149e+00 4.000000e+00 0.000000e+00 0.000000e+00
+Cd Zn Hg 4.881231e-01 2.432694e+00 1.677987e+00 3.866344e+01 1.200000e+00 -3.333333e-01 7.049600e+00 6.250999e-01 4.000000e+00 0.000000e+00 0.000000e+00
+Cd Zn S 1.300376e+00 1.804151e+00 2.124568e+00 2.368813e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.540087e+00 4.000000e+00 0.000000e+00 0.000000e+00
+Cd Se Cd 1.182358e+00 2.663951e+00 1.527956e+00 3.475816e+01 1.200000e+00 -3.333333e-01 7.917000e+00 7.674460e-01 4.000000e+00 0.000000e+00 0.000000e+00
+Cd Se Te 1.385284e+00 2.352141e+00 1.810919e+00 3.211159e+01 1.200000e+00 -3.333333e-01 7.049600e+00 8.861252e-01 4.000000e+00 0.000000e+00 0.000000e+00
+Cd Se Zn 6.908179e-01 2.238699e+00 1.812616e+00 4.547256e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.010632e+00 4.000000e+00 0.000000e+00 0.000000e+00
+Cd Se Se 1.352371e+00 2.045165e+00 1.953387e+00 3.250000e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.116149e+00 4.000000e+00 0.000000e+00 0.000000e+00
+Cd Se Hg 4.881231e-01 2.432694e+00 1.677987e+00 5.409618e+01 1.200000e+00 -3.333333e-01 7.049600e+00 6.250999e-01 4.000000e+00 0.000000e+00 0.000000e+00
+Cd Se S 1.300376e+00 1.804151e+00 2.124568e+00 3.314338e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.540087e+00 4.000000e+00 0.000000e+00 0.000000e+00
+Cd Hg Cd 1.182358e+00 2.663951e+00 1.527956e+00 2.088207e+01 1.200000e+00 -3.333333e-01 7.917000e+00 7.674460e-01 4.000000e+00 0.000000e+00 0.000000e+00
+Cd Hg Te 1.385284e+00 2.352141e+00 1.810919e+00 1.929206e+01 1.200000e+00 -3.333333e-01 7.049600e+00 8.861252e-01 4.000000e+00 0.000000e+00 0.000000e+00
+Cd Hg Zn 6.908179e-01 2.238699e+00 1.812616e+00 2.731909e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.010632e+00 4.000000e+00 0.000000e+00 0.000000e+00
+Cd Hg Se 1.352371e+00 2.045165e+00 1.953387e+00 1.952541e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.116149e+00 4.000000e+00 0.000000e+00 0.000000e+00
+Cd Hg Hg 4.881231e-01 2.432694e+00 1.677987e+00 3.250000e+01 1.200000e+00 -3.333333e-01 7.049600e+00 6.250999e-01 4.000000e+00 0.000000e+00 0.000000e+00
+Cd Hg S 1.300376e+00 1.804151e+00 2.124568e+00 1.991194e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.540087e+00 4.000000e+00 0.000000e+00 0.000000e+00
+Cd S Cd 1.182358e+00 2.663951e+00 1.527956e+00 3.408343e+01 1.200000e+00 -3.333333e-01 7.917000e+00 7.674460e-01 4.000000e+00 0.000000e+00 0.000000e+00
+Cd S Te 1.385284e+00 2.352141e+00 1.810919e+00 3.148823e+01 1.200000e+00 -3.333333e-01 7.049600e+00 8.861252e-01 4.000000e+00 0.000000e+00 0.000000e+00
+Cd S Zn 6.908179e-01 2.238699e+00 1.812616e+00 4.458985e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.010632e+00 4.000000e+00 0.000000e+00 0.000000e+00
+Cd S Se 1.352371e+00 2.045165e+00 1.953387e+00 3.186911e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.116149e+00 4.000000e+00 0.000000e+00 0.000000e+00
+Cd S Hg 4.881231e-01 2.432694e+00 1.677987e+00 5.304605e+01 1.200000e+00 -3.333333e-01 7.049600e+00 6.250999e-01 4.000000e+00 0.000000e+00 0.000000e+00
+Cd S S 1.300376e+00 1.804151e+00 2.124568e+00 3.250000e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.540087e+00 4.000000e+00 0.000000e+00 0.000000e+00
+Te Cd Cd 1.385284e+00 2.352141e+00 1.810919e+00 3.250000e+01 1.200000e+00 -3.333333e-01 7.049600e+00 8.861252e-01 4.000000e+00 0.000000e+00 0.000000e+00
+Te Cd Te 1.849775e+00 2.905254e+00 1.594353e+00 2.812506e+01 1.200000e+00 -3.333333e-01 7.917000e+00 7.307283e-01 4.000000e+00 0.000000e+00 0.000000e+00
+Te Cd Zn 1.546239e+00 2.056363e+00 1.907922e+00 3.076200e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.255846e+00 4.000000e+00 0.000000e+00 0.000000e+00
+Te Cd Se 1.295053e+00 2.231716e+00 1.809645e+00 3.361313e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.005396e+00 4.000000e+00 0.000000e+00 0.000000e+00
+Te Cd Hg 1.204715e+00 2.135591e+00 1.892491e+00 3.485063e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.445180e+00 4.000000e+00 0.000000e+00 0.000000e+00
+Te Cd S 1.450015e+00 2.297301e+00 1.726905e+00 3.176630e+01 1.200000e+00 -3.333333e-01 7.049600e+00 7.794685e-01 4.000000e+00 0.000000e+00 0.000000e+00
+Te Te Cd 1.385284e+00 2.352141e+00 1.810919e+00 3.755548e+01 1.200000e+00 -3.333333e-01 7.049600e+00 8.861252e-01 4.000000e+00 0.000000e+00 0.000000e+00
+Te Te Te 1.849775e+00 2.905254e+00 1.594353e+00 3.250000e+01 1.200000e+00 -3.333333e-01 7.917000e+00 7.307283e-01 4.000000e+00 0.000000e+00 0.000000e+00
+Te Te Zn 1.546239e+00 2.056363e+00 1.907922e+00 3.554713e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.255846e+00 4.000000e+00 0.000000e+00 0.000000e+00
+Te Te Se 1.295053e+00 2.231716e+00 1.809645e+00 3.884177e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.005396e+00 4.000000e+00 0.000000e+00 0.000000e+00
+Te Te Hg 1.204715e+00 2.135591e+00 1.892491e+00 4.027176e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.445180e+00 4.000000e+00 0.000000e+00 0.000000e+00
+Te Te S 1.450015e+00 2.297301e+00 1.726905e+00 3.670765e+01 1.200000e+00 -3.333333e-01 7.049600e+00 7.794685e-01 4.000000e+00 0.000000e+00 0.000000e+00
+Te Zn Cd 1.385284e+00 2.352141e+00 1.810919e+00 3.433620e+01 1.200000e+00 -3.333333e-01 7.049600e+00 8.861252e-01 4.000000e+00 0.000000e+00 0.000000e+00
+Te Zn Te 1.849775e+00 2.905254e+00 1.594353e+00 2.971408e+01 1.200000e+00 -3.333333e-01 7.917000e+00 7.307283e-01 4.000000e+00 0.000000e+00 0.000000e+00
+Te Zn Zn 1.546239e+00 2.056363e+00 1.907922e+00 3.250000e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.255846e+00 4.000000e+00 0.000000e+00 0.000000e+00
+Te Zn Se 1.295053e+00 2.231716e+00 1.809645e+00 3.551222e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.005396e+00 4.000000e+00 0.000000e+00 0.000000e+00
+Te Zn Hg 1.204715e+00 2.135591e+00 1.892491e+00 3.681964e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.445180e+00 4.000000e+00 0.000000e+00 0.000000e+00
+Te Zn S 1.450015e+00 2.297301e+00 1.726905e+00 3.356105e+01 1.200000e+00 -3.333333e-01 7.049600e+00 7.794685e-01 4.000000e+00 0.000000e+00 0.000000e+00
+Te Se Cd 1.385284e+00 2.352141e+00 1.810919e+00 3.142373e+01 1.200000e+00 -3.333333e-01 7.049600e+00 8.861252e-01 4.000000e+00 0.000000e+00 0.000000e+00
+Te Se Te 1.849775e+00 2.905254e+00 1.594353e+00 2.719366e+01 1.200000e+00 -3.333333e-01 7.917000e+00 7.307283e-01 4.000000e+00 0.000000e+00 0.000000e+00
+Te Se Zn 1.546239e+00 2.056363e+00 1.907922e+00 2.974328e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.255846e+00 4.000000e+00 0.000000e+00 0.000000e+00
+Te Se Se 1.295053e+00 2.231716e+00 1.809645e+00 3.250000e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.005396e+00 4.000000e+00 0.000000e+00 0.000000e+00
+Te Se Hg 1.204715e+00 2.135591e+00 1.892491e+00 3.369652e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.445180e+00 4.000000e+00 0.000000e+00 0.000000e+00
+Te Se S 1.450015e+00 2.297301e+00 1.726905e+00 3.071433e+01 1.200000e+00 -3.333333e-01 7.049600e+00 7.794685e-01 4.000000e+00 0.000000e+00 0.000000e+00
+Te Hg Cd 1.385284e+00 2.352141e+00 1.810919e+00 3.030791e+01 1.200000e+00 -3.333333e-01 7.049600e+00 8.861252e-01 4.000000e+00 0.000000e+00 0.000000e+00
+Te Hg Te 1.849775e+00 2.905254e+00 1.594353e+00 2.622805e+01 1.200000e+00 -3.333333e-01 7.917000e+00 7.307283e-01 4.000000e+00 0.000000e+00 0.000000e+00
+Te Hg Zn 1.546239e+00 2.056363e+00 1.907922e+00 2.868714e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.255846e+00 4.000000e+00 0.000000e+00 0.000000e+00
+Te Hg Se 1.295053e+00 2.231716e+00 1.809645e+00 3.134597e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.005396e+00 4.000000e+00 0.000000e+00 0.000000e+00
+Te Hg Hg 1.204715e+00 2.135591e+00 1.892491e+00 3.250000e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.445180e+00 4.000000e+00 0.000000e+00 0.000000e+00
+Te Hg S 1.450015e+00 2.297301e+00 1.726905e+00 2.962370e+01 1.200000e+00 -3.333333e-01 7.049600e+00 7.794685e-01 4.000000e+00 0.000000e+00 0.000000e+00
+Te S Cd 1.385284e+00 2.352141e+00 1.810919e+00 3.325065e+01 1.200000e+00 -3.333333e-01 7.049600e+00 8.861252e-01 4.000000e+00 0.000000e+00 0.000000e+00
+Te S Te 1.849775e+00 2.905254e+00 1.594353e+00 2.877465e+01 1.200000e+00 -3.333333e-01 7.917000e+00 7.307283e-01 4.000000e+00 0.000000e+00 0.000000e+00
+Te S Zn 1.546239e+00 2.056363e+00 1.907922e+00 3.147250e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.255846e+00 4.000000e+00 0.000000e+00 0.000000e+00
+Te S Se 1.295053e+00 2.231716e+00 1.809645e+00 3.438949e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.005396e+00 4.000000e+00 0.000000e+00 0.000000e+00
+Te S Hg 1.204715e+00 2.135591e+00 1.892491e+00 3.565557e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.445180e+00 4.000000e+00 0.000000e+00 0.000000e+00
+Te S S 1.450015e+00 2.297301e+00 1.726905e+00 3.250000e+01 1.200000e+00 -3.333333e-01 7.049600e+00 7.794685e-01 4.000000e+00 0.000000e+00 0.000000e+00
+Zn Cd Cd 6.908179e-01 2.238699e+00 1.812616e+00 3.250000e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.010632e+00 4.000000e+00 0.000000e+00 0.000000e+00
+Zn Cd Te 1.546239e+00 2.056363e+00 1.907922e+00 2.172335e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.255846e+00 4.000000e+00 0.000000e+00 0.000000e+00
+Zn Cd Zn 1.392961e+00 2.367650e+00 1.525521e+00 2.288736e+01 1.200000e+00 -3.333333e-01 7.917000e+00 7.676279e-01 4.000000e+00 0.000000e+00 0.000000e+00
+Zn Cd Se 1.691181e+00 2.028827e+00 1.836907e+00 2.077161e+01 1.200000e+00 -3.333333e-01 7.049600e+00 9.510930e-01 4.000000e+00 0.000000e+00 0.000000e+00
+Zn Cd Hg 4.951616e-01 2.239186e+00 1.761363e+00 3.838766e+01 1.200000e+00 -3.333333e-01 7.049600e+00 7.461167e-01 4.000000e+00 0.000000e+00 0.000000e+00
+Zn Cd S 2.208390e+00 2.323783e+00 1.589241e+00 1.817721e+01 1.200000e+00 -3.333333e-01 7.049600e+00 4.643181e-01 4.000000e+00 0.000000e+00 0.000000e+00
+Zn Te Cd 6.908179e-01 2.238699e+00 1.812616e+00 4.862279e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.010632e+00 4.000000e+00 0.000000e+00 0.000000e+00
+Zn Te Te 1.546239e+00 2.056363e+00 1.907922e+00 3.250000e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.255846e+00 4.000000e+00 0.000000e+00 0.000000e+00
+Zn Te Zn 1.392961e+00 2.367650e+00 1.525521e+00 3.424146e+01 1.200000e+00 -3.333333e-01 7.917000e+00 7.676279e-01 4.000000e+00 0.000000e+00 0.000000e+00
+Zn Te Se 1.691181e+00 2.028827e+00 1.836907e+00 3.107611e+01 1.200000e+00 -3.333333e-01 7.049600e+00 9.510930e-01 4.000000e+00 0.000000e+00 0.000000e+00
+Zn Te Hg 4.951616e-01 2.239186e+00 1.761363e+00 5.743124e+01 1.200000e+00 -3.333333e-01 7.049600e+00 7.461167e-01 4.000000e+00 0.000000e+00 0.000000e+00
+Zn Te S 2.208390e+00 2.323783e+00 1.589241e+00 2.719467e+01 1.200000e+00 -3.333333e-01 7.049600e+00 4.643181e-01 4.000000e+00 0.000000e+00 0.000000e+00
+Zn Zn Cd 6.908179e-01 2.238699e+00 1.812616e+00 4.614993e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.010632e+00 4.000000e+00 0.000000e+00 0.000000e+00
+Zn Zn Te 1.546239e+00 2.056363e+00 1.907922e+00 3.084711e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.255846e+00 4.000000e+00 0.000000e+00 0.000000e+00
+Zn Zn Zn 1.392961e+00 2.367650e+00 1.525521e+00 3.250000e+01 1.200000e+00 -3.333333e-01 7.917000e+00 7.676279e-01 4.000000e+00 0.000000e+00 0.000000e+00
+Zn Zn Se 1.691181e+00 2.028827e+00 1.836907e+00 2.949563e+01 1.200000e+00 -3.333333e-01 7.049600e+00 9.510930e-01 4.000000e+00 0.000000e+00 0.000000e+00
+Zn Zn Hg 4.951616e-01 2.239186e+00 1.761363e+00 5.451040e+01 1.200000e+00 -3.333333e-01 7.049600e+00 7.461167e-01 4.000000e+00 0.000000e+00 0.000000e+00
+Zn Zn S 2.208390e+00 2.323783e+00 1.589241e+00 2.581160e+01 1.200000e+00 -3.333333e-01 7.049600e+00 4.643181e-01 4.000000e+00 0.000000e+00 0.000000e+00
+Zn Se Cd 6.908179e-01 2.238699e+00 1.812616e+00 5.085067e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.010632e+00 4.000000e+00 0.000000e+00 0.000000e+00
+Zn Se Te 1.546239e+00 2.056363e+00 1.907922e+00 3.398914e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.255846e+00 4.000000e+00 0.000000e+00 0.000000e+00
+Zn Se Zn 1.392961e+00 2.367650e+00 1.525521e+00 3.581039e+01 1.200000e+00 -3.333333e-01 7.917000e+00 7.676279e-01 4.000000e+00 0.000000e+00 0.000000e+00
+Zn Se Se 1.691181e+00 2.028827e+00 1.836907e+00 3.250000e+01 1.200000e+00 -3.333333e-01 7.049600e+00 9.510930e-01 4.000000e+00 0.000000e+00 0.000000e+00
+Zn Se Hg 4.951616e-01 2.239186e+00 1.761363e+00 6.006272e+01 1.200000e+00 -3.333333e-01 7.049600e+00 7.461167e-01 4.000000e+00 0.000000e+00 0.000000e+00
+Zn Se S 2.208390e+00 2.323783e+00 1.589241e+00 2.844072e+01 1.200000e+00 -3.333333e-01 7.049600e+00 4.643181e-01 4.000000e+00 0.000000e+00 0.000000e+00
+Zn Hg Cd 6.908179e-01 2.238699e+00 1.812616e+00 2.751535e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.010632e+00 4.000000e+00 0.000000e+00 0.000000e+00
+Zn Hg Te 1.546239e+00 2.056363e+00 1.907922e+00 1.839156e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.255846e+00 4.000000e+00 0.000000e+00 0.000000e+00
+Zn Hg Zn 1.392961e+00 2.367650e+00 1.525521e+00 1.937704e+01 1.200000e+00 -3.333333e-01 7.917000e+00 7.676279e-01 4.000000e+00 0.000000e+00 0.000000e+00
+Zn Hg Se 1.691181e+00 2.028827e+00 1.836907e+00 1.758578e+01 1.200000e+00 -3.333333e-01 7.049600e+00 9.510930e-01 4.000000e+00 0.000000e+00 0.000000e+00
+Zn Hg Hg 4.951616e-01 2.239186e+00 1.761363e+00 3.250000e+01 1.200000e+00 -3.333333e-01 7.049600e+00 7.461167e-01 4.000000e+00 0.000000e+00 0.000000e+00
+Zn Hg S 2.208390e+00 2.323783e+00 1.589241e+00 1.538930e+01 1.200000e+00 -3.333333e-01 7.049600e+00 4.643181e-01 4.000000e+00 0.000000e+00 0.000000e+00
+Zn S Cd 6.908179e-01 2.238699e+00 1.812616e+00 5.810847e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.010632e+00 4.000000e+00 0.000000e+00 0.000000e+00
+Zn S Te 1.546239e+00 2.056363e+00 1.907922e+00 3.884033e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.255846e+00 4.000000e+00 0.000000e+00 0.000000e+00
+Zn S Zn 1.392961e+00 2.367650e+00 1.525521e+00 4.092153e+01 1.200000e+00 -3.333333e-01 7.917000e+00 7.676279e-01 4.000000e+00 0.000000e+00 0.000000e+00
+Zn S Se 1.691181e+00 2.028827e+00 1.836907e+00 3.713865e+01 1.200000e+00 -3.333333e-01 7.049600e+00 9.510930e-01 4.000000e+00 0.000000e+00 0.000000e+00
+Zn S Hg 4.951616e-01 2.239186e+00 1.761363e+00 6.863534e+01 1.200000e+00 -3.333333e-01 7.049600e+00 7.461167e-01 4.000000e+00 0.000000e+00 0.000000e+00
+Zn S S 2.208390e+00 2.323783e+00 1.589241e+00 3.250000e+01 1.200000e+00 -3.333333e-01 7.049600e+00 4.643181e-01 4.000000e+00 0.000000e+00 0.000000e+00
+Se Cd Cd 1.352371e+00 2.045165e+00 1.953387e+00 3.250000e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.116149e+00 4.000000e+00 0.000000e+00 0.000000e+00
+Se Cd Te 1.295053e+00 2.231716e+00 1.809645e+00 3.321142e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.005396e+00 4.000000e+00 0.000000e+00 0.000000e+00
+Se Cd Zn 1.691181e+00 2.028827e+00 1.836907e+00 2.906271e+01 1.200000e+00 -3.333333e-01 7.049600e+00 9.510930e-01 4.000000e+00 0.000000e+00 0.000000e+00
+Se Cd Se 2.400781e+00 2.789002e+00 1.544925e+00 2.439242e+01 1.200000e+00 -3.333333e-01 7.917000e+00 7.672131e-01 4.000000e+00 0.000000e+00 0.000000e+00
+Se Cd Hg 1.299758e+00 2.113406e+00 1.831821e+00 3.315126e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.150200e+00 4.000000e+00 0.000000e+00 0.000000e+00
+Se Cd S 1.307592e+00 2.229392e+00 1.747782e+00 3.305180e+01 1.200000e+00 -3.333333e-01 7.049600e+00 6.932325e-01 4.000000e+00 0.000000e+00 0.000000e+00
+Se Te Cd 1.352371e+00 2.045165e+00 1.953387e+00 3.180382e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.116149e+00 4.000000e+00 0.000000e+00 0.000000e+00
+Se Te Te 1.295053e+00 2.231716e+00 1.809645e+00 3.250000e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.005396e+00 4.000000e+00 0.000000e+00 0.000000e+00
+Se Te Zn 1.691181e+00 2.028827e+00 1.836907e+00 2.844016e+01 1.200000e+00 -3.333333e-01 7.049600e+00 9.510930e-01 4.000000e+00 0.000000e+00 0.000000e+00
+Se Te Se 2.400781e+00 2.789002e+00 1.544925e+00 2.386992e+01 1.200000e+00 -3.333333e-01 7.917000e+00 7.672131e-01 4.000000e+00 0.000000e+00 0.000000e+00
+Se Te Hg 1.299758e+00 2.113406e+00 1.831821e+00 3.244113e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.150200e+00 4.000000e+00 0.000000e+00 0.000000e+00
+Se Te S 1.307592e+00 2.229392e+00 1.747782e+00 3.234380e+01 1.200000e+00 -3.333333e-01 7.049600e+00 6.932325e-01 4.000000e+00 0.000000e+00 0.000000e+00
+Se Zn Cd 1.352371e+00 2.045165e+00 1.953387e+00 3.634382e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.116149e+00 4.000000e+00 0.000000e+00 0.000000e+00
+Se Zn Te 1.295053e+00 2.231716e+00 1.809645e+00 3.713938e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.005396e+00 4.000000e+00 0.000000e+00 0.000000e+00
+Se Zn Zn 1.691181e+00 2.028827e+00 1.836907e+00 3.250000e+01 1.200000e+00 -3.333333e-01 7.049600e+00 9.510930e-01 4.000000e+00 0.000000e+00 0.000000e+00
+Se Zn Se 2.400781e+00 2.789002e+00 1.544925e+00 2.727735e+01 1.200000e+00 -3.333333e-01 7.917000e+00 7.672131e-01 4.000000e+00 0.000000e+00 0.000000e+00
+Se Zn Hg 1.299758e+00 2.113406e+00 1.831821e+00 3.707211e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.150200e+00 4.000000e+00 0.000000e+00 0.000000e+00
+Se Zn S 1.307592e+00 2.229392e+00 1.747782e+00 3.696088e+01 1.200000e+00 -3.333333e-01 7.049600e+00 6.932325e-01 4.000000e+00 0.000000e+00 0.000000e+00
+Se Se Cd 1.352371e+00 2.045165e+00 1.953387e+00 4.330238e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.116149e+00 4.000000e+00 0.000000e+00 0.000000e+00
+Se Se Te 1.295053e+00 2.231716e+00 1.809645e+00 4.425026e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.005396e+00 4.000000e+00 0.000000e+00 0.000000e+00
+Se Se Zn 1.691181e+00 2.028827e+00 1.836907e+00 3.872260e+01 1.200000e+00 -3.333333e-01 7.049600e+00 9.510930e-01 4.000000e+00 0.000000e+00 0.000000e+00
+Se Se Se 2.400781e+00 2.789002e+00 1.544925e+00 3.250000e+01 1.200000e+00 -3.333333e-01 7.917000e+00 7.672131e-01 4.000000e+00 0.000000e+00 0.000000e+00
+Se Se Hg 1.299758e+00 2.113406e+00 1.831821e+00 4.417011e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.150200e+00 4.000000e+00 0.000000e+00 0.000000e+00
+Se Se S 1.307592e+00 2.229392e+00 1.747782e+00 4.403758e+01 1.200000e+00 -3.333333e-01 7.049600e+00 6.932325e-01 4.000000e+00 0.000000e+00 0.000000e+00
+Se Hg Cd 1.352371e+00 2.045165e+00 1.953387e+00 3.186153e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.116149e+00 4.000000e+00 0.000000e+00 0.000000e+00
+Se Hg Te 1.295053e+00 2.231716e+00 1.809645e+00 3.255898e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.005396e+00 4.000000e+00 0.000000e+00 0.000000e+00
+Se Hg Zn 1.691181e+00 2.028827e+00 1.836907e+00 2.849177e+01 1.200000e+00 -3.333333e-01 7.049600e+00 9.510930e-01 4.000000e+00 0.000000e+00 0.000000e+00
+Se Hg Se 2.400781e+00 2.789002e+00 1.544925e+00 2.391323e+01 1.200000e+00 -3.333333e-01 7.917000e+00 7.672131e-01 4.000000e+00 0.000000e+00 0.000000e+00
+Se Hg Hg 1.299758e+00 2.113406e+00 1.831821e+00 3.250000e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.150200e+00 4.000000e+00 0.000000e+00 0.000000e+00
+Se Hg S 1.307592e+00 2.229392e+00 1.747782e+00 3.240249e+01 1.200000e+00 -3.333333e-01 7.049600e+00 6.932325e-01 4.000000e+00 0.000000e+00 0.000000e+00
+Se S Cd 1.352371e+00 2.045165e+00 1.953387e+00 3.195742e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.116149e+00 4.000000e+00 0.000000e+00 0.000000e+00
+Se S Te 1.295053e+00 2.231716e+00 1.809645e+00 3.265696e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.005396e+00 4.000000e+00 0.000000e+00 0.000000e+00
+Se S Zn 1.691181e+00 2.028827e+00 1.836907e+00 2.857751e+01 1.200000e+00 -3.333333e-01 7.049600e+00 9.510930e-01 4.000000e+00 0.000000e+00 0.000000e+00
+Se S Se 2.400781e+00 2.789002e+00 1.544925e+00 2.398520e+01 1.200000e+00 -3.333333e-01 7.917000e+00 7.672131e-01 4.000000e+00 0.000000e+00 0.000000e+00
+Se S Hg 1.299758e+00 2.113406e+00 1.831821e+00 3.259780e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.150200e+00 4.000000e+00 0.000000e+00 0.000000e+00
+Se S S 1.307592e+00 2.229392e+00 1.747782e+00 3.250000e+01 1.200000e+00 -3.333333e-01 7.049600e+00 6.932325e-01 4.000000e+00 0.000000e+00 0.000000e+00
+Hg Cd Cd 4.881231e-01 2.432694e+00 1.677987e+00 3.250000e+01 1.200000e+00 -3.333333e-01 7.049600e+00 6.250999e-01 4.000000e+00 0.000000e+00 0.000000e+00
+Hg Cd Te 1.204715e+00 2.135591e+00 1.892491e+00 2.068740e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.445180e+00 4.000000e+00 0.000000e+00 0.000000e+00
+Hg Cd Zn 4.951616e-01 2.239186e+00 1.761363e+00 3.226819e+01 1.200000e+00 -3.333333e-01 7.049600e+00 7.461167e-01 4.000000e+00 0.000000e+00 0.000000e+00
+Hg Cd Se 1.299758e+00 2.113406e+00 1.831821e+00 1.991668e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.150200e+00 4.000000e+00 0.000000e+00 0.000000e+00
+Hg Cd Hg 1.272807e+00 2.699097e+00 1.498503e+00 2.012643e+01 1.200000e+00 -3.333333e-01 7.917000e+00 1.211532e+00 4.000000e+00 0.000000e+00 0.000000e+00
+Hg Cd S 1.531211e+00 2.025045e+00 1.833708e+00 1.834976e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.184541e+00 4.000000e+00 0.000000e+00 0.000000e+00
+Hg Te Cd 4.881231e-01 2.432694e+00 1.677987e+00 5.105765e+01 1.200000e+00 -3.333333e-01 7.049600e+00 6.250999e-01 4.000000e+00 0.000000e+00 0.000000e+00
+Hg Te Te 1.204715e+00 2.135591e+00 1.892491e+00 3.250000e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.445180e+00 4.000000e+00 0.000000e+00 0.000000e+00
+Hg Te Zn 4.951616e-01 2.239186e+00 1.761363e+00 5.069347e+01 1.200000e+00 -3.333333e-01 7.049600e+00 7.461167e-01 4.000000e+00 0.000000e+00 0.000000e+00
+Hg Te Se 1.299758e+00 2.113406e+00 1.831821e+00 3.128919e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.150200e+00 4.000000e+00 0.000000e+00 0.000000e+00
+Hg Te Hg 1.272807e+00 2.699097e+00 1.498503e+00 3.161872e+01 1.200000e+00 -3.333333e-01 7.917000e+00 1.211532e+00 4.000000e+00 0.000000e+00 0.000000e+00
+Hg Te S 1.531211e+00 2.025045e+00 1.833708e+00 2.882756e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.184541e+00 4.000000e+00 0.000000e+00 0.000000e+00
+Hg Zn Cd 4.881231e-01 2.432694e+00 1.677987e+00 3.273348e+01 1.200000e+00 -3.333333e-01 7.049600e+00 6.250999e-01 4.000000e+00 0.000000e+00 0.000000e+00
+Hg Zn Te 1.204715e+00 2.135591e+00 1.892491e+00 2.083602e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.445180e+00 4.000000e+00 0.000000e+00 0.000000e+00
+Hg Zn Zn 4.951616e-01 2.239186e+00 1.761363e+00 3.250000e+01 1.200000e+00 -3.333333e-01 7.049600e+00 7.461167e-01 4.000000e+00 0.000000e+00 0.000000e+00
+Hg Zn Se 1.299758e+00 2.113406e+00 1.831821e+00 2.005976e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.150200e+00 4.000000e+00 0.000000e+00 0.000000e+00
+Hg Zn Hg 1.272807e+00 2.699097e+00 1.498503e+00 2.027102e+01 1.200000e+00 -3.333333e-01 7.917000e+00 1.211532e+00 4.000000e+00 0.000000e+00 0.000000e+00
+Hg Zn S 1.531211e+00 2.025045e+00 1.833708e+00 1.848159e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.184541e+00 4.000000e+00 0.000000e+00 0.000000e+00
+Hg Se Cd 4.881231e-01 2.432694e+00 1.677987e+00 5.303345e+01 1.200000e+00 -3.333333e-01 7.049600e+00 6.250999e-01 4.000000e+00 0.000000e+00 0.000000e+00
+Hg Se Te 1.204715e+00 2.135591e+00 1.892491e+00 3.375766e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.445180e+00 4.000000e+00 0.000000e+00 0.000000e+00
+Hg Se Zn 4.951616e-01 2.239186e+00 1.761363e+00 5.265518e+01 1.200000e+00 -3.333333e-01 7.049600e+00 7.461167e-01 4.000000e+00 0.000000e+00 0.000000e+00
+Hg Se Se 1.299758e+00 2.113406e+00 1.831821e+00 3.250000e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.150200e+00 4.000000e+00 0.000000e+00 0.000000e+00
+Hg Se Hg 1.272807e+00 2.699097e+00 1.498503e+00 3.284228e+01 1.200000e+00 -3.333333e-01 7.917000e+00 1.211532e+00 4.000000e+00 0.000000e+00 0.000000e+00
+Hg Se S 1.531211e+00 2.025045e+00 1.833708e+00 2.994311e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.184541e+00 4.000000e+00 0.000000e+00 0.000000e+00
+Hg Hg Cd 4.881231e-01 2.432694e+00 1.677987e+00 5.248074e+01 1.200000e+00 -3.333333e-01 7.049600e+00 6.250999e-01 4.000000e+00 0.000000e+00 0.000000e+00
+Hg Hg Te 1.204715e+00 2.135591e+00 1.892491e+00 3.340584e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.445180e+00 4.000000e+00 0.000000e+00 0.000000e+00
+Hg Hg Zn 4.951616e-01 2.239186e+00 1.761363e+00 5.210641e+01 1.200000e+00 -3.333333e-01 7.049600e+00 7.461167e-01 4.000000e+00 0.000000e+00 0.000000e+00
+Hg Hg Se 1.299758e+00 2.113406e+00 1.831821e+00 3.216129e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.150200e+00 4.000000e+00 0.000000e+00 0.000000e+00
+Hg Hg Hg 1.272807e+00 2.699097e+00 1.498503e+00 3.250000e+01 1.200000e+00 -3.333333e-01 7.917000e+00 1.211532e+00 4.000000e+00 0.000000e+00 0.000000e+00
+Hg Hg S 1.531211e+00 2.025045e+00 1.833708e+00 2.963105e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.184541e+00 4.000000e+00 0.000000e+00 0.000000e+00
+Hg S Cd 4.881231e-01 2.432694e+00 1.677987e+00 5.756205e+01 1.200000e+00 -3.333333e-01 7.049600e+00 6.250999e-01 4.000000e+00 0.000000e+00 0.000000e+00
+Hg S Te 1.204715e+00 2.135591e+00 1.892491e+00 3.664028e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.445180e+00 4.000000e+00 0.000000e+00 0.000000e+00
+Hg S Zn 4.951616e-01 2.239186e+00 1.761363e+00 5.715148e+01 1.200000e+00 -3.333333e-01 7.049600e+00 7.461167e-01 4.000000e+00 0.000000e+00 0.000000e+00
+Hg S Se 1.299758e+00 2.113406e+00 1.831821e+00 3.527522e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.150200e+00 4.000000e+00 0.000000e+00 0.000000e+00
+Hg S Hg 1.272807e+00 2.699097e+00 1.498503e+00 3.564673e+01 1.200000e+00 -3.333333e-01 7.917000e+00 1.211532e+00 4.000000e+00 0.000000e+00 0.000000e+00
+Hg S S 1.531211e+00 2.025045e+00 1.833708e+00 3.250000e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.184541e+00 4.000000e+00 0.000000e+00 0.000000e+00
+S Cd Cd 1.300376e+00 1.804151e+00 2.124568e+00 3.250000e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.540087e+00 4.000000e+00 0.000000e+00 0.000000e+00
+S Cd Te 1.450015e+00 2.297301e+00 1.726905e+00 3.077737e+01 1.200000e+00 -3.333333e-01 7.049600e+00 7.794685e-01 4.000000e+00 0.000000e+00 0.000000e+00
+S Cd Zn 2.208390e+00 2.323783e+00 1.589241e+00 2.493905e+01 1.200000e+00 -3.333333e-01 7.049600e+00 4.643181e-01 4.000000e+00 0.000000e+00 0.000000e+00
+S Cd Se 1.307592e+00 2.229392e+00 1.747782e+00 3.241019e+01 1.200000e+00 -3.333333e-01 7.049600e+00 6.932325e-01 4.000000e+00 0.000000e+00 0.000000e+00
+S Cd Hg 1.531211e+00 2.025045e+00 1.833708e+00 2.995023e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.184541e+00 4.000000e+00 0.000000e+00 0.000000e+00
+S Cd S 2.434871e+00 2.423171e+00 1.711097e+00 2.375088e+01 1.200000e+00 -3.333333e-01 7.917000e+00 1.049688e+00 4.000000e+00 0.000000e+00 0.000000e+00
+S Te Cd 1.300376e+00 1.804151e+00 2.124568e+00 3.431904e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.540087e+00 4.000000e+00 0.000000e+00 0.000000e+00
+S Te Te 1.450015e+00 2.297301e+00 1.726905e+00 3.250000e+01 1.200000e+00 -3.333333e-01 7.049600e+00 7.794685e-01 4.000000e+00 0.000000e+00 0.000000e+00
+S Te Zn 2.208390e+00 2.323783e+00 1.589241e+00 2.633490e+01 1.200000e+00 -3.333333e-01 7.049600e+00 4.643181e-01 4.000000e+00 0.000000e+00 0.000000e+00
+S Te Se 1.307592e+00 2.229392e+00 1.747782e+00 3.422421e+01 1.200000e+00 -3.333333e-01 7.049600e+00 6.932325e-01 4.000000e+00 0.000000e+00 0.000000e+00
+S Te Hg 1.531211e+00 2.025045e+00 1.833708e+00 3.162656e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.184541e+00 4.000000e+00 0.000000e+00 0.000000e+00
+S Te S 2.434871e+00 2.423171e+00 1.711097e+00 2.508023e+01 1.200000e+00 -3.333333e-01 7.917000e+00 1.049688e+00 4.000000e+00 0.000000e+00 0.000000e+00
+S Zn Cd 1.300376e+00 1.804151e+00 2.124568e+00 4.235326e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.540087e+00 4.000000e+00 0.000000e+00 0.000000e+00
+S Zn Te 1.450015e+00 2.297301e+00 1.726905e+00 4.010837e+01 1.200000e+00 -3.333333e-01 7.049600e+00 7.794685e-01 4.000000e+00 0.000000e+00 0.000000e+00
+S Zn Zn 2.208390e+00 2.323783e+00 1.589241e+00 3.250000e+01 1.200000e+00 -3.333333e-01 7.049600e+00 4.643181e-01 4.000000e+00 0.000000e+00 0.000000e+00
+S Zn Se 1.307592e+00 2.229392e+00 1.747782e+00 4.223622e+01 1.200000e+00 -3.333333e-01 7.049600e+00 6.932325e-01 4.000000e+00 0.000000e+00 0.000000e+00
+S Zn Hg 1.531211e+00 2.025045e+00 1.833708e+00 3.903046e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.184541e+00 4.000000e+00 0.000000e+00 0.000000e+00
+S Zn S 2.434871e+00 2.423171e+00 1.711097e+00 3.095161e+01 1.200000e+00 -3.333333e-01 7.917000e+00 1.049688e+00 4.000000e+00 0.000000e+00 0.000000e+00
+S Se Cd 1.300376e+00 1.804151e+00 2.124568e+00 3.259006e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.540087e+00 4.000000e+00 0.000000e+00 0.000000e+00
+S Se Te 1.450015e+00 2.297301e+00 1.726905e+00 3.086266e+01 1.200000e+00 -3.333333e-01 7.049600e+00 7.794685e-01 4.000000e+00 0.000000e+00 0.000000e+00
+S Se Zn 2.208390e+00 2.323783e+00 1.589241e+00 2.500815e+01 1.200000e+00 -3.333333e-01 7.049600e+00 4.643181e-01 4.000000e+00 0.000000e+00 0.000000e+00
+S Se Se 1.307592e+00 2.229392e+00 1.747782e+00 3.250000e+01 1.200000e+00 -3.333333e-01 7.049600e+00 6.932325e-01 4.000000e+00 0.000000e+00 0.000000e+00
+S Se Hg 1.531211e+00 2.025045e+00 1.833708e+00 3.003322e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.184541e+00 4.000000e+00 0.000000e+00 0.000000e+00
+S Se S 2.434871e+00 2.423171e+00 1.711097e+00 2.381670e+01 1.200000e+00 -3.333333e-01 7.917000e+00 1.049688e+00 4.000000e+00 0.000000e+00 0.000000e+00
+S Hg Cd 1.300376e+00 1.804151e+00 2.124568e+00 3.526684e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.540087e+00 4.000000e+00 0.000000e+00 0.000000e+00
+S Hg Te 1.450015e+00 2.297301e+00 1.726905e+00 3.339756e+01 1.200000e+00 -3.333333e-01 7.049600e+00 7.794685e-01 4.000000e+00 0.000000e+00 0.000000e+00
+S Hg Zn 2.208390e+00 2.323783e+00 1.589241e+00 2.706220e+01 1.200000e+00 -3.333333e-01 7.049600e+00 4.643181e-01 4.000000e+00 0.000000e+00 0.000000e+00
+S Hg Se 1.307592e+00 2.229392e+00 1.747782e+00 3.516939e+01 1.200000e+00 -3.333333e-01 7.049600e+00 6.932325e-01 4.000000e+00 0.000000e+00 0.000000e+00
+S Hg Hg 1.531211e+00 2.025045e+00 1.833708e+00 3.250000e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.184541e+00 4.000000e+00 0.000000e+00 0.000000e+00
+S Hg S 2.434871e+00 2.423171e+00 1.711097e+00 2.577288e+01 1.200000e+00 -3.333333e-01 7.917000e+00 1.049688e+00 4.000000e+00 0.000000e+00 0.000000e+00
+S S Cd 1.300376e+00 1.804151e+00 2.124568e+00 4.447203e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.540087e+00 4.000000e+00 0.000000e+00 0.000000e+00
+S S Te 1.450015e+00 2.297301e+00 1.726905e+00 4.211484e+01 1.200000e+00 -3.333333e-01 7.049600e+00 7.794685e-01 4.000000e+00 0.000000e+00 0.000000e+00
+S S Zn 2.208390e+00 2.323783e+00 1.589241e+00 3.412585e+01 1.200000e+00 -3.333333e-01 7.049600e+00 4.643181e-01 4.000000e+00 0.000000e+00 0.000000e+00
+S S Se 1.307592e+00 2.229392e+00 1.747782e+00 4.434914e+01 1.200000e+00 -3.333333e-01 7.049600e+00 6.932325e-01 4.000000e+00 0.000000e+00 0.000000e+00
+S S Hg 1.531211e+00 2.025045e+00 1.833708e+00 4.098300e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.184541e+00 4.000000e+00 0.000000e+00 0.000000e+00
+S S S 2.434871e+00 2.423171e+00 1.711097e+00 3.250000e+01 1.200000e+00 -3.333333e-01 7.917000e+00 1.049688e+00 4.000000e+00 0.000000e+00 0.000000e+00
diff --git a/potentials/CdZnTe_v1.bop.table b/potentials/CdZnTe_v1.bop.table
new file mode 100644
index 000000000..22556893b
--- /dev/null
+++ b/potentials/CdZnTe_v1.bop.table
@@ -0,0 +1,9664 @@
+### DATA: 2012-12-17 CONTRIBUTOR: X. W. Zhou, xzhou@sandia.gov, Don Ward, donward@sandia.gov, CITATION: Ward, Zhou, Wong, Doty, and Zimmerman, Phys. Rev. B, 86, 245203 (2012)
+ 3
+ 48 1.12411800e+02 Cd
+ 52 1.27603000e+02 Te
+ 30 6.54094000e+01 Zn
+ 2000 3 2000
+ 1.00e-05 1.00e-05 1.00e-05 1.00e-05 1.00e-05 1.00e-03 1.00e-05
+ 4.20000000e-01
+ 4.60686339e-01
+ 4.20000000e-01
+ 4.33300000e+00
+ 5.61129753e-01 0.00000000e+00 1.00000000e+00 1.00000000e+00
+ 0.00000000e+00 0.00000000e+00
+ 4.31862814e-01 1.50000000e+01 1.00000000e+06
+ 4.44650000e+00
+ 1.01480916e+00 0.00000000e+00 1.00000000e+00 1.00000000e+00
+ 0.00000000e+00 0.00000000e+00
+ 3.31226910e-01 -2.86019034e+00 1.00000000e+06
+ 3.90000000e+00
+ 1.24372484e-01 0.00000000e+00 1.00000000e+00 1.00000000e+00
+ 0.00000000e+00 0.00000000e+00
+ 5.56695878e-01 -3.87840577e+00 1.00000000e+06
+ 4.90000000e+00
+ 1.28695491e+00 0.00000000e+00 1.00000000e+00 1.00000000e+00
+ 0.00000000e+00 0.00000000e+00
+ 5.00000000e-01 0.00000000e+00 1.00000000e+06
+ 4.15000000e+00
+ 3.65000000e+00 0.00000000e+00 1.00000000e+00 1.00000000e+00
+ 0.00000000e+00 0.00000000e+00
+ 2.60532494e-01 1.10673439e+01 1.00000000e+06
+ 4.36910000e+00
+ 1.17590369e+00 0.00000000e+00 1.00000000e+00 1.00000000e+00
+ 0.00000000e+00 0.00000000e+00
+ 5.00000000e-01 0.00000000e+00 1.00000000e+06
+ 3.96870147e-01 8.81019506e-01 -2.77889653e-01 0.00000000e+00
+ -1.00712750e-01 9.99999992e-01 1.00712759e-01 0.00000000e+00
+ -7.52688172e-02 7.16845878e-01 3.58422939e-01 0.00000000e+00
+ 2.00732163e-01 6.00000000e-01 1.99267837e-01 0.00000000e+00
+ -9.56820959e-02 9.41391944e-01 1.54290152e-01 0.00000000e+00
+ 6.09822581e-02 7.27514192e-01 2.11503550e-01 0.00000000e+00
+ 2.09523810e-01 6.00000000e-01 1.90476190e-01 0.00000000e+00
+ 3.92849649e-03 9.99927169e-01 -3.85566522e-03 0.00000000e+00
+ 2.16156563e-01 6.82313444e-01 1.01529994e-01 0.00000000e+00
+ 1.17181699e-01 8.34811600e-01 4.80067013e-02 0.00000000e+00
+ -8.89630885e-02 8.67482946e-01 2.21480142e-01 0.00000000e+00
+ 2.09523810e-01 6.00000000e-01 1.90476190e-01 0.00000000e+00
+ 1.19970103e-01 6.00000000e-01 2.80029897e-01 0.00000000e+00
+ 4.56047891e-01 9.69786122e-01 -4.25834013e-01 0.00000000e+00
+ -9.00122336e-02 8.79023459e-01 2.10988775e-01 0.00000000e+00
+ 2.09523810e-01 6.00000000e-01 1.90476190e-01 0.00000000e+00
+ 1.97205765e-03 9.99999995e-01 -1.97205245e-03 0.00000000e+00
+ 4.76190476e-01 1.00000000e+00 -4.76190476e-01 0.00000000e+00
+ 3.72364727e+05 3.72364727e+05 3.72364727e+05 3.72364727e+05 3.72364727e+05
+ 3.72364727e+05 3.72364727e+05 3.72364727e+05 3.72364727e+05 3.72364727e+05
+ 3.72364727e+05 3.72364727e+05 3.72364727e+05 3.72364727e+05 3.72364727e+05
+ 3.72364727e+05 3.72364727e+05 3.72364727e+05 3.72364727e+05 3.72364727e+05
+ 3.72364727e+05 3.72364727e+05 3.72364727e+05 3.72364727e+05 3.72364727e+05
+ 3.72364727e+05 3.72364727e+05 3.72364727e+05 3.72364727e+05 3.72364727e+05
+ 3.72364727e+05 3.72364727e+05 3.72364727e+05 3.72364727e+05 3.72364727e+05
+ 3.72364727e+05 3.72364727e+05 3.72364727e+05 3.72364727e+05 3.72364727e+05
+ 3.72364727e+05 3.72364727e+05 3.72364727e+05 3.72364727e+05 3.72364727e+05
+ 3.72364727e+05 3.72364727e+05 3.50443248e+05 3.27171549e+05 3.05878085e+05
+ 2.86359326e+05 2.68436179e+05 2.51950654e+05 2.36763029e+05 2.22749452e+05
+ 2.09799879e+05 1.97816327e+05 1.86711366e+05 1.76406821e+05 1.66832657e+05
+ 1.57926012e+05 1.49630358e+05 1.41894772e+05 1.34673305e+05 1.27924423e+05
+ 1.21610524e+05 1.15697516e+05 1.10154436e+05 1.04953128e+05 1.00067949e+05
+ 9.54755133e+04 9.11544657e+04 8.70852786e+04 8.32500744e+04 7.96324652e+04
+ 7.62174109e+04 7.29910926e+04 6.99407988e+04 6.70548240e+04 6.43223771e+04
+ 6.17335002e+04 5.92789945e+04 5.69503540e+04 5.47397060e+04 5.26397567e+04
+ 5.06437427e+04 4.87453867e+04 4.69388574e+04 4.52187330e+04 4.35799686e+04
+ 4.20178661e+04 4.05280463e+04 3.91064249e+04 3.77491891e+04 3.64527770e+04
+ 3.52138589e+04 3.40293197e+04 3.28962432e+04 3.18118973e+04 3.07737207e+04
+ 2.97793109e+04 2.88264126e+04 2.79129075e+04 2.70368046e+04 2.61962316e+04
+ 2.53894266e+04 2.46147308e+04 2.38705814e+04 2.31555053e+04 2.24681130e+04
+ 2.18070937e+04 2.11712094e+04 2.05592908e+04 1.99702328e+04 1.94029904e+04
+ 1.88565749e+04 1.83300505e+04 1.78225310e+04 1.73331768e+04 1.68611920e+04
+ 1.64058219e+04 1.59663506e+04 1.55420985e+04 1.51324202e+04 1.47367029e+04
+ 1.43543638e+04 1.39848492e+04 1.36276324e+04 1.32822119e+04 1.29481108e+04
+ 1.26248747e+04 1.23120708e+04 1.20092866e+04 1.17161291e+04 1.14322232e+04
+ 1.11572112e+04 1.08907518e+04 1.06325191e+04 1.03822019e+04 1.01395028e+04
+ 9.90413775e+03 9.67583515e+03 9.45433528e+03 9.23938972e+03 9.03076076e+03
+ 8.82822087e+03 8.63155224e+03 8.44054622e+03 8.25500298e+03 8.07473097e+03
+ 7.89954661e+03 7.72927388e+03 7.56374394e+03 7.40279483e+03 7.24627111e+03
+ 7.09402360e+03 6.94590905e+03 6.80178987e+03 6.66153392e+03 6.52501420e+03
+ 6.39210865e+03 6.26269995e+03 6.13667525e+03 6.01392603e+03 5.89434788e+03
+ 5.77784032e+03 5.66430664e+03 5.55365373e+03 5.44579194e+03 5.34063490e+03
+ 5.23809942e+03 5.13810533e+03 5.04057535e+03 4.94543501e+03 4.85261246e+03
+ 4.76203844e+03 4.67364613e+03 4.58737105e+03 4.50315098e+03 4.42092586e+03
+ 4.34063773e+03 4.26223059e+03 4.18565037e+03 4.11084484e+03 4.03776355e+03
+ 3.96635771e+03 3.89658021e+03 3.82838547e+03 3.76172944e+03 3.69656952e+03
+ 3.63286450e+03 3.57057451e+03 3.50966098e+03 3.45008659e+03 3.39181521e+03
+ 3.33481187e+03 3.27904269e+03 3.22447489e+03 3.17107670e+03 3.11881736e+03
+ 3.06766706e+03 3.01759691e+03 2.96857892e+03 2.92058595e+03 2.87359170e+03
+ 2.82757066e+03 2.78249808e+03 2.73834998e+03 2.69510309e+03 2.65273483e+03
+ 2.61122328e+03 2.57054719e+03 2.53068591e+03 2.49161941e+03 2.45332824e+03
+ 2.41579352e+03 2.37899690e+03 2.34292056e+03 2.30754720e+03 2.27286001e+03
+ 2.23884265e+03 2.20547924e+03 2.17275435e+03 2.14065299e+03 2.10916056e+03
+ 2.07826289e+03 2.04794619e+03 2.01819706e+03 1.98900245e+03 1.96034967e+03
+ 1.93222639e+03 1.90462058e+03 1.87752057e+03 1.85091497e+03 1.82479273e+03
+ 1.79914305e+03 1.77395544e+03 1.74921969e+03 1.72492585e+03 1.70106423e+03
+ 1.67762538e+03 1.65460012e+03 1.63197949e+03 1.60975476e+03 1.58791742e+03
+ 1.56645919e+03 1.54537199e+03 1.52464795e+03 1.50427938e+03 1.48425881e+03
+ 1.46457894e+03 1.44523265e+03 1.42621301e+03 1.40751324e+03 1.38912674e+03
+ 1.37104707e+03 1.35326796e+03 1.33578325e+03 1.31858698e+03 1.30167331e+03
+ 1.28503652e+03 1.26867107e+03 1.25257152e+03 1.23673257e+03 1.22114905e+03
+ 1.20581589e+03 1.19072816e+03 1.17588105e+03 1.16126984e+03 1.14688994e+03
+ 1.13273684e+03 1.11880617e+03 1.10509363e+03 1.09159504e+03 1.07830629e+03
+ 1.06522338e+03 1.05234241e+03 1.03965955e+03 1.02717106e+03 1.01487328e+03
+ 1.00276265e+03 9.90835667e+02 9.79088917e+02 9.67519059e+02 9.56122826e+02
+ 9.44897022e+02 9.33838520e+02 9.22944261e+02 9.12211255e+02 9.01636573e+02
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diff --git a/potentials/CdZnTe_v2.bop.table b/potentials/CdZnTe_v2.bop.table
new file mode 100644
index 000000000..72ecf8ab1
--- /dev/null
+++ b/potentials/CdZnTe_v2.bop.table
@@ -0,0 +1,9664 @@
+### DATA: 2013-12-13 CONTRIBUTOR: X. W. Zhou, xzhou@sandia.gov, Don Ward, donward@sandia.gov, CITATION: Ward, Zhou, Wong, and Doty, J. Mol. Model., 19, 5469 (2013)
+ 3
+ 48 1.12411800e+02 Cd
+ 52 1.27603000e+02 Te
+ 30 6.54094000e+01 Zn
+ 2000 3 2000
+ 1.00e-05 1.00e-05 1.00e-05 1.00e-05 1.00e-05 1.00e-03 1.00e-05
+ 4.20000000e-01
+ 4.60686339e-01
+ 4.20000000e-01
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+ 4.44650000e+00
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+ 4.64941400e+00
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+ 8.90445221e-01 8.90945471e-01 8.91445722e-01 8.91945972e-01 8.92446222e-01
+ 8.92946472e-01 8.93446722e-01 8.93946972e-01 8.94447222e-01 8.94947472e-01
+ 8.95447723e-01 8.95947973e-01 8.96448223e-01 8.96948473e-01 8.97448723e-01
+ 8.97948973e-01 8.98449223e-01 8.98949473e-01 8.99449723e-01 8.99949974e-01
+ 9.00450224e-01 9.00950474e-01 9.01450724e-01 9.01950974e-01 9.02451224e-01
+ 9.02951474e-01 9.03451724e-01 9.03951975e-01 9.04452225e-01 9.04952475e-01
+ 9.05452725e-01 9.05952975e-01 9.06453225e-01 9.06953475e-01 9.07453725e-01
+ 9.07953975e-01 9.08454226e-01 9.08954476e-01 9.09454726e-01 9.09954976e-01
+ 9.10455226e-01 9.10955476e-01 9.11455726e-01 9.11955976e-01 9.12456226e-01
+ 9.12956477e-01 9.13456727e-01 9.13956977e-01 9.14457227e-01 9.14957477e-01
+ 9.15457727e-01 9.15957977e-01 9.16458227e-01 9.16958478e-01 9.17458728e-01
+ 9.17958978e-01 9.18459228e-01 9.18959478e-01 9.19459728e-01 9.19959978e-01
+ 9.20460228e-01 9.20960478e-01 9.21460729e-01 9.21960979e-01 9.22461229e-01
+ 9.22961479e-01 9.23461729e-01 9.23961979e-01 9.24462229e-01 9.24962479e-01
+ 9.25462729e-01 9.25962980e-01 9.26463230e-01 9.26963480e-01 9.27463730e-01
+ 9.27963980e-01 9.28464230e-01 9.28964480e-01 9.29464730e-01 9.29964980e-01
+ 9.30465231e-01 9.30965481e-01 9.31465731e-01 9.31965981e-01 9.32466231e-01
+ 9.32966481e-01 9.33466731e-01 9.33966981e-01 9.34467231e-01 9.34967482e-01
+ 9.35467732e-01 9.35967982e-01 9.36468232e-01 9.36968482e-01 9.37468732e-01
+ 9.37968982e-01 9.38469232e-01 9.38969482e-01 9.39469733e-01 9.39969983e-01
+ 9.40470233e-01 9.40970483e-01 9.41470733e-01 9.41970983e-01 9.42471233e-01
+ 9.42971483e-01 9.43471733e-01 9.43971983e-01 9.44472234e-01 9.44972484e-01
+ 9.45472734e-01 9.45972984e-01 9.46473234e-01 9.46973484e-01 9.47473734e-01
+ 9.47973984e-01 9.48474234e-01 9.48974484e-01 9.49474735e-01 9.49974985e-01
+ 9.50475235e-01 9.50975485e-01 9.51475735e-01 9.51975985e-01 9.52476235e-01
+ 9.52976485e-01 9.53476735e-01 9.53976985e-01 9.54477236e-01 9.54977486e-01
+ 9.55477736e-01 9.55977986e-01 9.56478236e-01 9.56978486e-01 9.57478736e-01
+ 9.57978986e-01 9.58479236e-01 9.58979486e-01 9.59479736e-01 9.59979986e-01
+ 9.60480237e-01 9.60980487e-01 9.61480737e-01 9.61980987e-01 9.62481237e-01
+ 9.62981487e-01 9.63481737e-01 9.63981987e-01 9.64482237e-01 9.64982487e-01
+ 9.65482737e-01 9.65982987e-01 9.66483237e-01 9.66983487e-01 9.67483738e-01
+ 9.67983988e-01 9.68484238e-01 9.68984488e-01 9.69484738e-01 9.69984988e-01
+ 9.70485238e-01 9.70985488e-01 9.71485738e-01 9.71985988e-01 9.72486238e-01
+ 9.72986488e-01 9.73486738e-01 9.73986988e-01 9.74487238e-01 9.74987488e-01
+ 9.75487738e-01 9.75987988e-01 9.76488238e-01 9.76988488e-01 9.77488738e-01
+ 9.77988988e-01 9.78489238e-01 9.78989488e-01 9.79489738e-01 9.79989988e-01
+ 9.80490238e-01 9.80990488e-01 9.81490738e-01 9.81990988e-01 9.82491238e-01
+ 9.82991487e-01 9.83491737e-01 9.83991987e-01 9.84492237e-01 9.84992487e-01
+ 9.85492737e-01 9.85992986e-01 9.86493236e-01 9.86993486e-01 9.87493736e-01
+ 9.87993985e-01 9.88494235e-01 9.88994484e-01 9.89494734e-01 9.89994983e-01
+ 9.90495233e-01 9.90995482e-01 9.91495731e-01 9.91995980e-01 9.92496229e-01
+ 9.92996478e-01 9.93496727e-01 9.93996975e-01 9.94497223e-01 9.94997470e-01
+ 9.95497717e-01 9.95997964e-01 9.96498209e-01 9.96998452e-01 9.97498693e-01
+ 9.97998929e-01 9.98499155e-01 9.98999358e-01 9.99499467e-01 9.99988108e-01
+ 1.00000000e+00
+ 1.00000000e+00
+ 1.00000000e+00
+ 0.00000000e+00
+ 0.00000000e+00
+ 0.00000000e+00
+ 0.00000000e+00
+ 0.00000000e+00
+ 0.00000000e+00
+ 0.00000000e+00
+ 0.00000000e+00
+ 0.00000000e+00
diff --git a/potentials/CuH.bop.table b/potentials/CuH.bop.table
index 2b2eb1987..b809c6d8a 100644
--- a/potentials/CuH.bop.table
+++ b/potentials/CuH.bop.table
@@ -1,6039 +1,6039 @@
-### DATE: 2015-07-07 CONTRIBUTOR: TBA
- 2
+# DATE: 2015-07-06 CONTRIBUTOR: X. W. Zhou, xzhou@sandia.gov, Don Ward, donward@sandia.gov, CITATION: Zhou, Ward, Foster, and Zimmerman, J. Mater. Sci., 50, 2859 (2015)
+ 2
29 6.35500000e+01 Cu
- 1 2.01000000e+01 H
+ 1 1.00794000e+00 H
2000 7 2000
1.00e-05 1.00e-05 1.00e-05 1.00e-05 1.00e-05 1.00e-02 1.00e-05
2.89162294e-01
1.46344015e+00
3.73600000e+00
6.30356740e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00
5.00000000e-01 0.00000000e+00 1.00000000e+06
2.12000000e+00
1.51004097e+00 0.00000000e+00 1.00000000e+00 1.00000000e+00
0.00000000e+00 0.00000000e+00
5.00000000e-01 0.00000000e+00 1.00000000e+06
2.49120000e+00
2.31830544e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00
5.49169470e-01 -2.98677594e+01 1.00000000e+06
1.80469879e-01 -1.41771576e-03 3.62224426e-01 2.35730379e+00 -1.74062935e-01
-2.92505648e+00 -1.01927309e-03 1.20155830e+00
1.35033880e-01 5.02461552e-01 3.19849515e-01 2.54811010e-02 -7.60104067e-02
2.41557572e-01 -1.31973685e-01 -1.63995281e-02
8.25479000e-02 4.06736527e-01 3.78270835e-01 1.86394254e-02 -1.47856968e-01
1.87498688e-01 3.61196974e-02 3.80438955e-02
5.78827486e-02 3.00943078e-01 3.55902429e-01 1.18622163e-01 -1.54662801e-01
2.43492613e-01 8.96636027e-02 -1.18438331e-02
8.98457613e-01 6.02943862e-02 -4.44980620e-01 2.78469919e-01 8.07611597e-02
-3.17475000e-02 1.70075983e-01 -1.13309424e-02
8.75772304e-01 5.04502469e-02 1.30720285e-01 2.18588444e-01 -3.46765926e-01
-4.70584500e-01 2.51103329e-01 2.90715817e-01
2.26426505e+02 2.26426505e+02 2.26426505e+02 2.26426505e+02 2.26426505e+02
2.26426505e+02 2.26426505e+02 2.26426505e+02 2.26426505e+02 2.26426505e+02
2.26426505e+02 2.26426505e+02 2.26426505e+02 2.26426505e+02 2.26426505e+02
2.26426505e+02 2.26426505e+02 2.26426505e+02 2.26426505e+02 2.26426505e+02
2.26426505e+02 2.26426505e+02 2.26426505e+02 2.26426505e+02 2.26426505e+02
2.26426505e+02 2.26426505e+02 2.26426505e+02 2.26426505e+02 2.26426505e+02
2.26426505e+02 2.26426505e+02 2.26426505e+02 2.26426505e+02 2.26426505e+02
2.26426505e+02 2.26426505e+02 2.26426505e+02 2.26426505e+02 2.26426505e+02
2.26426505e+02 2.26426505e+02 2.26426505e+02 2.26426505e+02 2.26426505e+02
2.26426505e+02 2.26426505e+02 2.26426505e+02 2.26426505e+02 2.26426505e+02
2.26426505e+02 2.26426505e+02 2.26426505e+02 2.26426505e+02 2.23795603e+02
2.18629369e+02 2.13672168e+02 2.08912028e+02 2.04337857e+02 1.99939365e+02
1.95706992e+02 1.91631846e+02 1.87705648e+02 1.83920677e+02 1.80269728e+02
1.76746068e+02 1.73343398e+02 1.70055821e+02 1.66877810e+02 1.63804177e+02
1.60830054e+02 1.57950862e+02 1.55162295e+02 1.52460298e+02 1.49841049e+02
1.47300944e+02 1.44836582e+02 1.42444749e+02 1.40122408e+02 1.37866684e+02
1.35674856e+02 1.33544349e+02 1.31472718e+02 1.29457646e+02 1.27496933e+02
1.25588489e+02 1.23730328e+02 1.21920561e+02 1.20157393e+02 1.18439111e+02
1.16764086e+02 1.15130764e+02 1.13537664e+02 1.11983373e+02 1.10466541e+02
1.08985880e+02 1.07540157e+02 1.06128197e+02 1.04748873e+02 1.03401107e+02
1.02083868e+02 1.00796167e+02 9.95370594e+01 9.83056363e+01 9.71010279e+01
9.59223993e+01 9.47689494e+01 9.36399089e+01 9.25345389e+01 9.14521295e+01
9.03919982e+01 8.93534888e+01 8.83359703e+01 8.73388352e+01 8.63614990e+01
8.54033987e+01 8.44639922e+01 8.35427569e+01 8.26391894e+01 8.17528042e+01
8.08831331e+01 8.00297243e+01 7.91921420e+01 7.83699654e+01 7.75627882e+01
7.67702180e+01 7.59918756e+01 7.52273947e+01 7.44764212e+01 7.37386124e+01
7.30136373e+01 7.23011754e+01 7.16009166e+01 7.09125609e+01 7.02358177e+01
6.95704057e+01 6.89160522e+01 6.82724933e+01 6.76394730e+01 6.70167435e+01
6.64040641e+01 6.58012018e+01 6.52079303e+01 6.46240303e+01 6.40492888e+01
6.34834992e+01 6.29264609e+01 6.23779791e+01 6.18378646e+01 6.13059338e+01
6.07820080e+01 6.02659139e+01 5.97574829e+01 5.92565510e+01 5.87629589e+01
5.82765517e+01 5.77971786e+01 5.73246930e+01 5.68589523e+01 5.63998176e+01
5.59471538e+01 5.55008295e+01 5.50607164e+01 5.46266899e+01 5.41986285e+01
5.37764140e+01 5.33599309e+01 5.29490670e+01 5.25437128e+01 5.21437615e+01
5.17491092e+01 5.13596544e+01 5.09752982e+01 5.05959440e+01 5.02214979e+01
4.98518679e+01 4.94869645e+01 4.91267003e+01 4.87709899e+01 4.84197500e+01
4.80728993e+01 4.77303585e+01 4.73920499e+01 4.70578979e+01 4.67278285e+01
4.64017694e+01 4.60796500e+01 4.57614014e+01 4.54469561e+01 4.51362481e+01
4.48292132e+01 4.45257882e+01 4.42259117e+01 4.39295234e+01 4.36365644e+01
4.33469772e+01 4.30607053e+01 4.27776937e+01 4.24978884e+01 4.22212366e+01
4.19476868e+01 4.16771882e+01 4.14096916e+01 4.11451483e+01 4.08835110e+01
4.06247333e+01 4.03687696e+01 4.01155755e+01 3.98651073e+01 3.96173222e+01
3.93721785e+01 3.91296350e+01 3.88896517e+01 3.86521891e+01 3.84172086e+01
3.81846723e+01 3.79545433e+01 3.77267852e+01 3.75013623e+01 3.72782396e+01
3.70573830e+01 3.68387587e+01 3.66223339e+01 3.64080762e+01 3.61959539e+01
3.59859359e+01 3.57779917e+01 3.55720914e+01 3.53682055e+01 3.51663052e+01
3.49663622e+01 3.47683488e+01 3.45722376e+01 3.43780020e+01 3.41856156e+01
3.39950527e+01 3.38062878e+01 3.36192962e+01 3.34340534e+01 3.32505354e+01
3.30687186e+01 3.28885800e+01 3.27100967e+01 3.25332464e+01 3.23580073e+01
3.21843576e+01 3.20122763e+01 3.18417425e+01 3.16727357e+01 3.15052359e+01
3.13392233e+01 3.11746783e+01 3.10115820e+01 3.08499156e+01 3.06896605e+01
3.05307987e+01 3.03733123e+01 3.02171837e+01 3.00623956e+01 2.99089312e+01
2.97567736e+01 2.96059065e+01 2.94563137e+01 2.93079794e+01 2.91608878e+01
2.90150236e+01 2.88703716e+01 2.87269170e+01 2.85846451e+01 2.84435415e+01
2.83035920e+01 2.81647826e+01 2.80270995e+01 2.78905293e+01 2.77550585e+01
2.76206741e+01 2.74873632e+01 2.73551130e+01 2.72239111e+01 2.70937450e+01
2.69646027e+01 2.68364722e+01 2.67093418e+01 2.65831997e+01 2.64580347e+01
2.63338354e+01 2.62105908e+01 2.60882900e+01 2.59669221e+01 2.58464767e+01
2.57269433e+01 2.56083115e+01 2.54905713e+01 2.53737127e+01 2.52577257e+01
2.51426009e+01 2.50283284e+01 2.49148991e+01 2.48023035e+01 2.46905325e+01
2.45795771e+01 2.44694284e+01 2.43600776e+01 2.42515161e+01 2.41437354e+01
2.40367270e+01 2.39304827e+01 2.38249944e+01 2.37202538e+01 2.36162532e+01
2.35129847e+01 2.34104405e+01 2.33086130e+01 2.32074947e+01 2.31070783e+01
2.30073563e+01 2.29083216e+01 2.28099670e+01 2.27122856e+01 2.26152704e+01
2.25189146e+01 2.24232114e+01 2.23281541e+01 2.22337363e+01 2.21399514e+01
2.20467931e+01 2.19542550e+01 2.18623309e+01 2.17710147e+01 2.16803003e+01
2.15901817e+01 2.15006531e+01 2.14117085e+01 2.13233422e+01 2.12355486e+01
2.11483220e+01 2.10616568e+01 2.09755478e+01 2.08899893e+01 2.08049761e+01
2.07205030e+01 2.06365647e+01 2.05531561e+01 2.04702721e+01 2.03879078e+01
2.03060581e+01 2.02247183e+01 2.01438834e+01 2.00635488e+01 1.99837097e+01
1.99043615e+01 1.98254996e+01 1.97471194e+01 1.96692165e+01 1.95917865e+01
1.95148249e+01 1.94383275e+01 1.93622901e+01 1.92867083e+01 1.92115780e+01
1.91368952e+01 1.90626557e+01 1.89888556e+01 1.89154908e+01 1.88425575e+01
1.87700517e+01 1.86979697e+01 1.86263076e+01 1.85550617e+01 1.84842284e+01
1.84138039e+01 1.83437846e+01 1.82741670e+01 1.82049476e+01 1.81361228e+01
1.80676892e+01 1.79996434e+01 1.79319821e+01 1.78647018e+01 1.77977993e+01
1.77312714e+01 1.76651148e+01 1.75993263e+01 1.75339028e+01 1.74688411e+01
1.74041383e+01 1.73397912e+01 1.72757968e+01 1.72121522e+01 1.71488544e+01
1.70859006e+01 1.70232877e+01 1.69610130e+01 1.68990737e+01 1.68374669e+01
1.67761900e+01 1.67152402e+01 1.66546147e+01 1.65943110e+01 1.65343264e+01
1.64746582e+01 1.64153040e+01 1.63562611e+01 1.62975270e+01 1.62390992e+01
1.61809753e+01 1.61231527e+01 1.60656292e+01 1.60084022e+01 1.59514694e+01
1.58948285e+01 1.58384772e+01 1.57824130e+01 1.57266339e+01 1.56711375e+01
1.56159216e+01 1.55609840e+01 1.55063225e+01 1.54519349e+01 1.53978192e+01
1.53439732e+01 1.52903949e+01 1.52370820e+01 1.51840327e+01 1.51312449e+01
1.50787165e+01 1.50264456e+01 1.49744303e+01 1.49226685e+01 1.48711583e+01
1.48198979e+01 1.47688853e+01 1.47181187e+01 1.46675962e+01 1.46173160e+01
1.45672763e+01 1.45174753e+01 1.44679112e+01 1.44185822e+01 1.43694866e+01
1.43206227e+01 1.42719887e+01 1.42235830e+01 1.41754039e+01 1.41274497e+01
1.40797188e+01 1.40322096e+01 1.39849204e+01 1.39378497e+01 1.38909959e+01
1.38443573e+01 1.37979325e+01 1.37517199e+01 1.37057180e+01 1.36599253e+01
1.36143403e+01 1.35689615e+01 1.35237875e+01 1.34788167e+01 1.34340479e+01
1.33894795e+01 1.33451101e+01 1.33009383e+01 1.32569628e+01 1.32131822e+01
1.31695951e+01 1.31262002e+01 1.30829962e+01 1.30399816e+01 1.29971553e+01
1.29545160e+01 1.29120622e+01 1.28697929e+01 1.28277066e+01 1.27858022e+01
1.27440785e+01 1.27025341e+01 1.26611679e+01 1.26199787e+01 1.25789653e+01
1.25381265e+01 1.24974611e+01 1.24569680e+01 1.24166460e+01 1.23764940e+01
1.23365109e+01 1.22966955e+01 1.22570467e+01 1.22175635e+01 1.21782447e+01
1.21390892e+01 1.21000960e+01 1.20612641e+01 1.20225923e+01 1.19840797e+01
1.19457252e+01 1.19075277e+01 1.18694863e+01 1.18316000e+01 1.17938677e+01
1.17562885e+01 1.17188614e+01 1.16815854e+01 1.16444595e+01 1.16074829e+01
1.15706545e+01 1.15339734e+01 1.14974387e+01 1.14610495e+01 1.14248048e+01
1.13887038e+01 1.13527455e+01 1.13169291e+01 1.12812537e+01 1.12457183e+01
1.12103222e+01 1.11750645e+01 1.11399443e+01 1.11049607e+01 1.10701130e+01
1.10354002e+01 1.10008217e+01 1.09663765e+01 1.09320638e+01 1.08978829e+01
1.08638330e+01 1.08299132e+01 1.07961227e+01 1.07624609e+01 1.07289268e+01
1.06955199e+01 1.06622392e+01 1.06290840e+01 1.05960537e+01 1.05631474e+01
1.05303644e+01 1.04977041e+01 1.04651656e+01 1.04327483e+01 1.04004514e+01
1.03682743e+01 1.03362162e+01 1.03042764e+01 1.02724544e+01 1.02407493e+01
1.02091605e+01 1.01776873e+01 1.01463292e+01 1.01150853e+01 1.00839551e+01
1.00529379e+01 1.00220331e+01 9.99124002e+00 9.96055801e+00 9.92998647e+00
9.89952477e+00 9.86917229e+00 9.83892841e+00 9.80879254e+00 9.77876405e+00
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0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
diff --git a/potentials/GaAs.bop.table b/potentials/GaAs.bop.table
index 08c418647..ae7dfa07c 100644
--- a/potentials/GaAs.bop.table
+++ b/potentials/GaAs.bop.table
@@ -1,4833 +1,4833 @@
-### DATE: 2012-06-25 CONTRIBUTOR: Don Ward, donward@sandia.gov CITATION: Ward, Zhou, Wong, Doty, and Zimmerman, Phys Rev B, 85, 115206 (2012)
+# DATE: 2012-06-25 CONTRIBUTOR: X. W. Zhou, xzhou@sandia.gov, D. A. Murdick, CITATION: Murdick, Zhou, Wadley, Nguyen-Manh, Drautz, and Pettifor, Phys. Rev. B, 73, 045206 (2006)
2
31 0.69723000E+02 Ga
33 0.74921593E+02 As
2000 2000
0.10E-04 0.10E-04 0.10E-04 0.10E-04 0.10E-04 0.10E-04 0.10E-04
0.72016037E+00
0.42709517E+00
0.37000000E+01
0.15192792E+01 0.00000000E+00 0.10000000E+01 0.10000000E+01
0.00000000E+00 0.00000000E+00
0.44555014E+00 0.25648508E+02 0.10E-04
0.36500001E+01
0.36016219E+01 0.00000000E+00 0.10000000E+01 0.10000000E+01
0.00000000E+00 0.00000000E+00
0.65579468E+00 -0.76003909E+00 0.10E-04
0.37000000E+01
0.85338426E+00 0.00000000E+00 0.10000000E+01 0.10000000E+01
0.00000000E+00 0.00000000E+00
0.50000000E+00 0.00000000E+00 0.10E-04
9.21518535E-02 7.20160363E-01 1.87687783E-01
5.37304525E-02 7.20160376E-01 2.26109172E-01
2.34227480E-01 7.65772520E-01 0.00000000E+00
-3.18730636E-02 7.49789590E-01 2.82083474E-01
5.37304525E-02 7.20160376E-01 2.26109172E-01
2.56221496E-01 6.68582598E-01 7.51959058E-02
-3.18730636E-02 7.49789590E-01 2.82083474E-01
-2.11787351E-02 7.66726837E-01 2.54451898E-01
0.67538417E+03 0.67538417E+03 0.67538417E+03 0.67538417E+03 0.67538417E+03
0.67538417E+03 0.67538417E+03 0.67538417E+03 0.67538417E+03 0.67538417E+03
0.67538417E+03 0.67538417E+03 0.67538417E+03 0.67538417E+03 0.67538417E+03
0.67538417E+03 0.67538417E+03 0.67538417E+03 0.67538417E+03 0.67538417E+03
0.67538417E+03 0.67538417E+03 0.67538417E+03 0.67538417E+03 0.67538417E+03
0.67538417E+03 0.67538417E+03 0.67538417E+03 0.67538417E+03 0.67538417E+03
0.67538417E+03 0.67538417E+03 0.67538417E+03 0.67538417E+03 0.67538417E+03
0.67538417E+03 0.67538417E+03 0.67538417E+03 0.67538417E+03 0.67538417E+03
0.67538417E+03 0.67538417E+03 0.67538417E+03 0.67538417E+03 0.67538417E+03
0.67538417E+03 0.67538417E+03 0.67538417E+03 0.67538417E+03 0.67538417E+03
0.67538417E+03 0.67538417E+03 0.67538417E+03 0.67538417E+03 0.67538417E+03
0.65810775E+03 0.64111474E+03 0.62484927E+03 0.60926821E+03 0.59433169E+03
0.58000277E+03 0.56624722E+03 0.55303323E+03 0.54033125E+03 0.52811376E+03
0.51635513E+03 0.50503146E+03 0.49412041E+03 0.48360111E+03 0.47345405E+03
0.46366091E+03 0.45420457E+03 0.44506892E+03 0.43623885E+03 0.42770015E+03
0.41943947E+03 0.41144420E+03 0.40370250E+03 0.39620317E+03 0.38893566E+03
0.38189000E+03 0.37505675E+03 0.36842702E+03 0.36199235E+03 0.35574475E+03
0.34967665E+03 0.34378088E+03 0.33805059E+03 0.33247934E+03 0.32706095E+03
0.32178960E+03 0.31665971E+03 0.31166599E+03 0.30680340E+03 0.30206714E+03
0.29745263E+03 0.29295550E+03 0.28857159E+03 0.28429692E+03 0.28012768E+03
0.27606026E+03 0.27209117E+03 0.26821711E+03 0.26443488E+03 0.26074146E+03
0.25713392E+03 0.25360948E+03 0.25016546E+03 0.24679931E+03 0.24350855E+03
0.24029083E+03 0.23714388E+03 0.23406552E+03 0.23105367E+03 0.22810632E+03
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0.98299154E+00 0.98349179E+00 0.98399204E+00 0.98449229E+00 0.98499254E+00
0.98549279E+00 0.98599304E+00 0.98649329E+00 0.98699354E+00 0.98749379E+00
0.98799404E+00 0.98849429E+00 0.98899454E+00 0.98949479E+00 0.98999504E+00
0.99049529E+00 0.99099554E+00 0.99149579E+00 0.99199604E+00 0.99249629E+00
0.99299654E+00 0.99349679E+00 0.99399704E+00 0.99449729E+00 0.99499754E+00
0.99549779E+00 0.99599804E+00 0.99649829E+00 0.99699854E+00 0.99749879E+00
0.99799904E+00 0.99849929E+00 0.99899954E+00 0.99949980E+00 0.10000000E+01
0.10000000E+01
0.10000000E+01
0.00000000E+00
0.00000000E+00
0.00000000E+00
diff --git a/src/atom.cpp b/src/atom.cpp
index 8d205be42..aefd196da 100644
--- a/src/atom.cpp
+++ b/src/atom.cpp
@@ -1,2018 +1,2016 @@
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#include "mpi.h"
#include "math.h"
#include "stdio.h"
#include "stdlib.h"
#include "string.h"
#include "limits.h"
#include "atom.h"
#include "style_atom.h"
#include "atom_vec.h"
#include "atom_vec_ellipsoid.h"
#include "comm.h"
#include "neighbor.h"
#include "force.h"
#include "modify.h"
#include "fix.h"
#include "output.h"
#include "thermo.h"
#include "update.h"
#include "domain.h"
#include "group.h"
#include "molecule.h"
#include "accelerator_cuda.h"
#include "atom_masks.h"
#include "math_const.h"
#include "memory.h"
#include "error.h"
using namespace LAMMPS_NS;
using namespace MathConst;
#define DELTA 1
#define DELTA_MEMSTR 1024
#define EPSILON 1.0e-6
#define CUDA_CHUNK 3000
#define MAXBODY 20 // max # of lines in one body, also in ReadData class
enum{LAYOUT_UNIFORM,LAYOUT_NONUNIFORM,LAYOUT_TILED}; // several files
/* ---------------------------------------------------------------------- */
Atom::Atom(LAMMPS *lmp) : Pointers(lmp)
{
natoms = 0;
nlocal = nghost = nmax = 0;
ntypes = 0;
nbondtypes = nangletypes = ndihedraltypes = nimpropertypes = 0;
nbonds = nangles = ndihedrals = nimpropers = 0;
firstgroupname = NULL;
sortfreq = 1000;
nextsort = 0;
userbinsize = 0.0;
maxbin = maxnext = 0;
binhead = NULL;
next = permute = NULL;
// initialize atom arrays
// customize by adding new array
tag = NULL;
type = mask = NULL;
image = NULL;
x = v = f = NULL;
molecule = NULL;
molindex = molatom = NULL;
q = NULL;
mu = NULL;
omega = angmom = torque = NULL;
radius = rmass = NULL;
ellipsoid = line = tri = body = NULL;
vfrac = s0 = NULL;
x0 = NULL;
spin = NULL;
eradius = ervel = erforce = NULL;
cs = csforce = vforce = ervelforce = NULL;
etag = NULL;
rho = drho = e = de = cv = NULL;
vest = NULL;
bond_per_atom = extra_bond_per_atom = 0;
num_bond = NULL;
bond_type = NULL;
bond_atom = NULL;
angle_per_atom = extra_angle_per_atom = 0;
num_angle = NULL;
angle_type = NULL;
angle_atom1 = angle_atom2 = angle_atom3 = NULL;
dihedral_per_atom = extra_dihedral_per_atom = 0;
num_dihedral = NULL;
dihedral_type = NULL;
dihedral_atom1 = dihedral_atom2 = dihedral_atom3 = dihedral_atom4 = NULL;
improper_per_atom = extra_improper_per_atom = 0;
num_improper = NULL;
improper_type = NULL;
improper_atom1 = improper_atom2 = improper_atom3 = improper_atom4 = NULL;
maxspecial = 1;
nspecial = NULL;
special = NULL;
// user-defined molecules
nmolecule = 0;
molecules = NULL;
// custom atom arrays
nivector = ndvector = 0;
ivector = NULL;
dvector = NULL;
iname = dname = NULL;
// initialize atom style and array existence flags
// customize by adding new flag
sphere_flag = peri_flag = electron_flag = 0;
wavepacket_flag = sph_flag = 0;
molecule_flag = 0;
q_flag = mu_flag = 0;
omega_flag = torque_flag = angmom_flag = 0;
radius_flag = rmass_flag = 0;
ellipsoid_flag = line_flag = tri_flag = body_flag = 0;
vfrac_flag = 0;
spin_flag = eradius_flag = ervel_flag = erforce_flag = ervelforce_flag = 0;
cs_flag = csforce_flag = vforce_flag = etag_flag = 0;
rho_flag = e_flag = cv_flag = vest_flag = 0;
// Peridynamic scale factor
pdscale = 1.0;
// ntype-length arrays
mass = NULL;
mass_setflag = NULL;
// callback lists & extra restart info
nextra_grow = nextra_restart = nextra_border = 0;
extra_grow = extra_restart = extra_border = NULL;
nextra_grow_max = nextra_restart_max = nextra_border_max = 0;
nextra_store = 0;
extra = NULL;
// default atom ID and mapping values
tag_enable = 1;
map_style = map_user = 0;
map_tag_max = -1;
map_maxarray = map_nhash = -1;
max_same = 0;
sametag = NULL;
map_array = NULL;
map_bucket = NULL;
map_hash = NULL;
atom_style = NULL;
avec = NULL;
datamask = ALL_MASK;
datamask_ext = ALL_MASK;
}
/* ---------------------------------------------------------------------- */
Atom::~Atom()
{
delete [] atom_style;
delete avec;
delete [] firstgroupname;
memory->destroy(binhead);
memory->destroy(next);
memory->destroy(permute);
// delete atom arrays
// customize by adding new array
memory->destroy(tag);
memory->destroy(type);
memory->destroy(mask);
memory->destroy(image);
memory->destroy(x);
memory->destroy(v);
memory->destroy(f);
memory->destroy(molecule);
memory->destroy(molindex);
memory->destroy(molatom);
memory->destroy(q);
memory->destroy(mu);
memory->destroy(omega);
memory->destroy(angmom);
memory->destroy(torque);
memory->destroy(radius);
memory->destroy(rmass);
memory->destroy(ellipsoid);
memory->destroy(line);
memory->destroy(tri);
memory->destroy(body);
memory->destroy(vfrac);
memory->destroy(s0);
memory->destroy(x0);
memory->destroy(spin);
memory->destroy(eradius);
memory->destroy(ervel);
memory->destroy(erforce);
memory->destroy(ervelforce);
memory->destroy(cs);
memory->destroy(csforce);
memory->destroy(vforce);
memory->destroy(etag);
memory->destroy(rho);
memory->destroy(drho);
memory->destroy(e);
memory->destroy(de);
memory->destroy(cv);
memory->destroy(vest);
memory->destroy(nspecial);
memory->destroy(special);
memory->destroy(num_bond);
memory->destroy(bond_type);
memory->destroy(bond_atom);
memory->destroy(num_angle);
memory->destroy(angle_type);
memory->destroy(angle_atom1);
memory->destroy(angle_atom2);
memory->destroy(angle_atom3);
memory->destroy(num_dihedral);
memory->destroy(dihedral_type);
memory->destroy(dihedral_atom1);
memory->destroy(dihedral_atom2);
memory->destroy(dihedral_atom3);
memory->destroy(dihedral_atom4);
memory->destroy(num_improper);
memory->destroy(improper_type);
memory->destroy(improper_atom1);
memory->destroy(improper_atom2);
memory->destroy(improper_atom3);
memory->destroy(improper_atom4);
// delete custom atom arrays
for (int i = 0; i < nivector; i++) {
delete [] iname[i];
memory->destroy(ivector[i]);
}
for (int i = 0; i < ndvector; i++) {
delete [] dname[i];
memory->destroy(dvector[i]);
}
memory->sfree(iname);
memory->sfree(dname);
memory->sfree(ivector);
memory->sfree(dvector);
// delete user-defined molecules
for (int i = 0; i < nmolecule; i++) delete molecules[i];
memory->sfree(molecules);
// delete per-type arrays
delete [] mass;
delete [] mass_setflag;
// delete extra arrays
memory->destroy(extra_grow);
memory->destroy(extra_restart);
memory->destroy(extra_border);
memory->destroy(extra);
// delete mapping data structures
map_delete();
}
/* ----------------------------------------------------------------------
copy modify settings from old Atom class to current Atom class
------------------------------------------------------------------------- */
void Atom::settings(Atom *old)
{
tag_enable = old->tag_enable;
map_user = old->map_user;
map_style = old->map_style;
sortfreq = old->sortfreq;
userbinsize = old->userbinsize;
if (old->firstgroupname) {
int n = strlen(old->firstgroupname) + 1;
firstgroupname = new char[n];
strcpy(firstgroupname,old->firstgroupname);
}
}
/* ----------------------------------------------------------------------
create an AtomVec style
called from lammps.cpp, input script, restart file, replicate
------------------------------------------------------------------------- */
void Atom::create_avec(const char *style, int narg, char **arg, int trysuffix)
{
delete [] atom_style;
if (avec) delete avec;
// unset atom style and array existence flags
// may have been set by old avec
// customize by adding new flag
sphere_flag = peri_flag = electron_flag = 0;
wavepacket_flag = sph_flag = 0;
molecule_flag = 0;
q_flag = mu_flag = 0;
omega_flag = torque_flag = angmom_flag = 0;
radius_flag = rmass_flag = 0;
ellipsoid_flag = line_flag = tri_flag = body_flag = 0;
vfrac_flag = 0;
spin_flag = eradius_flag = ervel_flag = erforce_flag = ervelforce_flag = 0;
cs_flag = csforce_flag = vforce_flag = etag_flag = 0;
rho_flag = e_flag = cv_flag = vest_flag = 0;
// create instance of AtomVec
// use grow() to initialize atom-based arrays to length 1
// so that x[0][0] can always be referenced even if proc has no atoms
int sflag;
avec = new_avec(style,trysuffix,sflag);
avec->store_args(narg,arg);
avec->process_args(narg,arg);
avec->grow(1);
if (sflag) {
char estyle[256];
if (sflag == 1) sprintf(estyle,"%s/%s",style,lmp->suffix);
else sprintf(estyle,"%s/%s",style,lmp->suffix2);
int n = strlen(estyle) + 1;
atom_style = new char[n];
strcpy(atom_style,estyle);
} else {
int n = strlen(style) + 1;
atom_style = new char[n];
strcpy(atom_style,style);
}
// if molecular system:
// atom IDs must be defined
// force atom map to be created
// map style may be reset by map_init() and its call to map_style_set()
molecular = avec->molecular;
if (molecular && tag_enable == 0)
error->all(FLERR,"Atom IDs must be used for molecular systems");
if (molecular) map_style = 1;
}
/* ----------------------------------------------------------------------
generate an AtomVec class, first with suffix appended
------------------------------------------------------------------------- */
AtomVec *Atom::new_avec(const char *style, int trysuffix, int &sflag)
{
if (trysuffix && lmp->suffix_enable) {
if (lmp->suffix) {
sflag = 1;
char estyle[256];
sprintf(estyle,"%s/%s",style,lmp->suffix);
if (0) return NULL;
#define ATOM_CLASS
#define AtomStyle(key,Class) \
else if (strcmp(estyle,#key) == 0) return new Class(lmp);
#include "style_atom.h"
#undef AtomStyle
#undef ATOM_CLASS
}
if (lmp->suffix2) {
sflag = 2;
char estyle[256];
sprintf(estyle,"%s/%s",style,lmp->suffix2);
if (0) return NULL;
#define ATOM_CLASS
#define AtomStyle(key,Class) \
else if (strcmp(estyle,#key) == 0) return new Class(lmp);
#include "style_atom.h"
#undef AtomStyle
#undef ATOM_CLASS
}
}
sflag = 0;
if (0) return NULL;
#define ATOM_CLASS
#define AtomStyle(key,Class) \
else if (strcmp(style,#key) == 0) return new Class(lmp);
#include "style_atom.h"
#undef ATOM_CLASS
else error->all(FLERR,"Unknown atom style");
return NULL;
}
/* ---------------------------------------------------------------------- */
void Atom::init()
{
// delete extra array since it doesn't persist past first run
if (nextra_store) {
memory->destroy(extra);
extra = NULL;
nextra_store = 0;
}
// check arrays that are atom type in length
check_mass();
// setup of firstgroup
if (firstgroupname) {
firstgroup = group->find(firstgroupname);
if (firstgroup < 0)
error->all(FLERR,"Could not find atom_modify first group ID");
} else firstgroup = -1;
// init AtomVec
avec->init();
}
/* ---------------------------------------------------------------------- */
void Atom::setup()
{
// setup bins for sorting
// cannot do this in init() because uses neighbor cutoff
if (sortfreq > 0) setup_sort_bins();
}
/* ----------------------------------------------------------------------
return ptr to AtomVec class if matches style or to matching hybrid sub-class
return NULL if no match
------------------------------------------------------------------------- */
AtomVec *Atom::style_match(const char *style)
{
if (strcmp(atom_style,style) == 0) return avec;
else if (strcmp(atom_style,"hybrid") == 0) {
AtomVecHybrid *avec_hybrid = (AtomVecHybrid *) avec;
for (int i = 0; i < avec_hybrid->nstyles; i++)
if (strcmp(avec_hybrid->keywords[i],style) == 0)
return avec_hybrid->styles[i];
}
return NULL;
}
/* ----------------------------------------------------------------------
modify parameters of the atom style
some options can only be invoked before simulation box is defined
first and sort options cannot be used together
------------------------------------------------------------------------- */
void Atom::modify_params(int narg, char **arg)
{
if (narg == 0) error->all(FLERR,"Illegal atom_modify command");
int iarg = 0;
while (iarg < narg) {
if (strcmp(arg[iarg],"id") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal atom_modify command");
if (domain->box_exist)
error->all(FLERR,
"Atom_modify id command after simulation box is defined");
if (strcmp(arg[iarg+1],"yes") == 0) tag_enable = 1;
else if (strcmp(arg[iarg+1],"no") == 0) tag_enable = 2;
else error->all(FLERR,"Illegal atom_modify command");
iarg += 2;
} else if (strcmp(arg[iarg],"map") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal atom_modify command");
if (domain->box_exist)
error->all(FLERR,
"Atom_modify map command after simulation box is defined");
if (strcmp(arg[iarg+1],"array") == 0) map_user = 1;
else if (strcmp(arg[iarg+1],"hash") == 0) map_user = 2;
else error->all(FLERR,"Illegal atom_modify command");
map_style = map_user;
iarg += 2;
} else if (strcmp(arg[iarg],"first") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal atom_modify command");
if (strcmp(arg[iarg+1],"all") == 0) {
delete [] firstgroupname;
firstgroupname = NULL;
} else {
int n = strlen(arg[iarg+1]) + 1;
firstgroupname = new char[n];
strcpy(firstgroupname,arg[iarg+1]);
sortfreq = 0;
}
iarg += 2;
} else if (strcmp(arg[iarg],"sort") == 0) {
if (iarg+3 > narg) error->all(FLERR,"Illegal atom_modify command");
sortfreq = force->inumeric(FLERR,arg[iarg+1]);
userbinsize = force->numeric(FLERR,arg[iarg+2]);
if (sortfreq < 0 || userbinsize < 0.0)
error->all(FLERR,"Illegal atom_modify command");
if (sortfreq >= 0 && firstgroupname)
error->all(FLERR,"Atom_modify sort and first options "
"cannot be used together");
iarg += 3;
} else error->all(FLERR,"Illegal atom_modify command");
}
}
/* ----------------------------------------------------------------------
check that atom IDs are valid
error if any atom ID < 0 or atom ID = MAXTAGINT
if any atom ID > 0, error if any atom ID == 0
if all atom IDs = 0, tag_enable must be 0
OK if atom IDs > natoms
NOTE: not checking that atom IDs are unique
------------------------------------------------------------------------- */
void Atom::tag_check()
{
- int nlocal = atom->nlocal;
- tagint *tag = atom->tag;
-
tagint min = MAXTAGINT;
tagint max = 0;
for (int i = 0; i < nlocal; i++) {
min = MIN(min,tag[i]);
max = MAX(max,tag[i]);
}
tagint minall,maxall;
MPI_Allreduce(&min,&minall,1,MPI_LMP_TAGINT,MPI_MIN,world);
MPI_Allreduce(&max,&maxall,1,MPI_LMP_TAGINT,MPI_MAX,world);
if (minall < 0) error->all(FLERR,"Atom ID is negative");
if (maxall >= MAXTAGINT) error->all(FLERR,"Atom ID is too big");
if (maxall > 0 && minall == 0) error->all(FLERR,"Atom ID is zero");
+ // this last message is wrong
if (maxall == 0 && tag_enable && natoms)
error->all(FLERR,"Not all atom IDs are 0");
}
/* ----------------------------------------------------------------------
add unique tags to any atoms with tag = 0
new tags are grouped by proc and start after max current tag
called after creating new atoms
error if new tags will exceed MAXTAGINT
------------------------------------------------------------------------- */
void Atom::tag_extend()
{
// maxtag_all = max tag for all atoms
tagint maxtag = 0;
for (int i = 0; i < nlocal; i++) maxtag = MAX(maxtag,tag[i]);
tagint maxtag_all;
MPI_Allreduce(&maxtag,&maxtag_all,1,MPI_LMP_TAGINT,MPI_MAX,world);
// DEBUG: useful for generating 64-bit IDs even for small systems
// use only when LAMMPS is compiled with BIGBIG
//maxtag_all += 1000000000000;
// notag = # of atoms I own with no tag (tag = 0)
// notag_sum = # of total atoms on procs <= me with no tag
bigint notag = 0;
for (int i = 0; i < nlocal; i++) if (tag[i] == 0) notag++;
bigint notag_total;
MPI_Allreduce(&notag,&notag_total,1,MPI_LMP_BIGINT,MPI_SUM,world);
if (notag_total >= MAXTAGINT)
error->all(FLERR,"New atom IDs exceed maximum allowed ID");
bigint notag_sum;
MPI_Scan(&notag,&notag_sum,1,MPI_LMP_BIGINT,MPI_SUM,world);
// itag = 1st new tag that my untagged atoms should use
tagint itag = maxtag_all + notag_sum - notag + 1;
for (int i = 0; i < nlocal; i++) if (tag[i] == 0) tag[i] = itag++;
}
/* ----------------------------------------------------------------------
check that atom IDs span range from 1 to Natoms inclusive
return 0 if mintag != 1 or maxtag != Natoms
return 1 if OK
doesn't actually check if all tag values are used
------------------------------------------------------------------------- */
int Atom::tag_consecutive()
{
tagint idmin = MAXTAGINT;
tagint idmax = 0;
for (int i = 0; i < nlocal; i++) {
idmin = MIN(idmin,tag[i]);
idmax = MAX(idmax,tag[i]);
}
tagint idminall,idmaxall;
MPI_Allreduce(&idmin,&idminall,1,MPI_LMP_TAGINT,MPI_MIN,world);
MPI_Allreduce(&idmax,&idmaxall,1,MPI_LMP_TAGINT,MPI_MAX,world);
if (idminall != 1 || idmaxall != natoms) return 0;
return 1;
}
/* ----------------------------------------------------------------------
count and return words in a single line
make copy of line before using strtok so as not to change line
trim anything from '#' onward
------------------------------------------------------------------------- */
int Atom::count_words(const char *line)
{
int n = strlen(line) + 1;
char *copy;
memory->create(copy,n,"atom:copy");
strcpy(copy,line);
char *ptr;
if ((ptr = strchr(copy,'#'))) *ptr = '\0';
if (strtok(copy," \t\n\r\f") == NULL) {
memory->destroy(copy);
return 0;
}
n = 1;
while (strtok(NULL," \t\n\r\f")) n++;
memory->destroy(copy);
return n;
}
/* ----------------------------------------------------------------------
deallocate molecular topology arrays
done before realloc with (possibly) new 2nd dimension set to
correctly initialized per-atom values, e.g. bond_per_atom
needs to be called whenever 2nd dimensions are changed
and these arrays are already pre-allocated,
e.g. due to grow(1) in create_avec()
------------------------------------------------------------------------- */
void Atom::deallocate_topology()
{
memory->destroy(atom->bond_type);
memory->destroy(atom->bond_atom);
atom->bond_type = NULL;
atom->bond_atom = NULL;
memory->destroy(atom->angle_type);
memory->destroy(atom->angle_atom1);
memory->destroy(atom->angle_atom2);
memory->destroy(atom->angle_atom3);
atom->angle_type = NULL;
atom->angle_atom1 = atom->angle_atom2 = atom->angle_atom3 = NULL;
memory->destroy(atom->dihedral_type);
memory->destroy(atom->dihedral_atom1);
memory->destroy(atom->dihedral_atom2);
memory->destroy(atom->dihedral_atom3);
memory->destroy(atom->dihedral_atom4);
atom->dihedral_type = NULL;
atom->dihedral_atom1 = atom->dihedral_atom2 =
atom->dihedral_atom3 = atom->dihedral_atom4 = NULL;
memory->destroy(atom->improper_type);
memory->destroy(atom->improper_atom1);
memory->destroy(atom->improper_atom2);
memory->destroy(atom->improper_atom3);
memory->destroy(atom->improper_atom4);
atom->improper_type = NULL;
atom->improper_atom1 = atom->improper_atom2 =
atom->improper_atom3 = atom->improper_atom4 = NULL;
}
/* ----------------------------------------------------------------------
unpack n lines from Atom section of data file
call style-specific routine to parse line
------------------------------------------------------------------------- */
void Atom::data_atoms(int n, char *buf)
{
int m,xptr,iptr;
imageint imagedata;
double xdata[3],lamda[3];
double *coord;
char *next;
next = strchr(buf,'\n');
*next = '\0';
int nwords = count_words(buf);
*next = '\n';
if (nwords != avec->size_data_atom && nwords != avec->size_data_atom + 3)
error->all(FLERR,"Incorrect atom format in data file");
char **values = new char*[nwords];
// set bounds for my proc
// if periodic and I am lo/hi proc, adjust bounds by EPSILON
// insures all data atoms will be owned even with round-off
int triclinic = domain->triclinic;
double epsilon[3];
if (triclinic) epsilon[0] = epsilon[1] = epsilon[2] = EPSILON;
else {
epsilon[0] = domain->prd[0] * EPSILON;
epsilon[1] = domain->prd[1] * EPSILON;
epsilon[2] = domain->prd[2] * EPSILON;
}
double sublo[3],subhi[3];
if (triclinic == 0) {
sublo[0] = domain->sublo[0]; subhi[0] = domain->subhi[0];
sublo[1] = domain->sublo[1]; subhi[1] = domain->subhi[1];
sublo[2] = domain->sublo[2]; subhi[2] = domain->subhi[2];
} else {
sublo[0] = domain->sublo_lamda[0]; subhi[0] = domain->subhi_lamda[0];
sublo[1] = domain->sublo_lamda[1]; subhi[1] = domain->subhi_lamda[1];
sublo[2] = domain->sublo_lamda[2]; subhi[2] = domain->subhi_lamda[2];
}
if (comm->layout != LAYOUT_TILED) {
if (domain->xperiodic) {
if (comm->myloc[0] == 0) sublo[0] -= epsilon[0];
if (comm->myloc[0] == comm->procgrid[0]-1) subhi[0] += epsilon[0];
}
if (domain->yperiodic) {
if (comm->myloc[1] == 0) sublo[1] -= epsilon[1];
if (comm->myloc[1] == comm->procgrid[1]-1) subhi[1] += epsilon[1];
}
if (domain->zperiodic) {
if (comm->myloc[2] == 0) sublo[2] -= epsilon[2];
if (comm->myloc[2] == comm->procgrid[2]-1) subhi[2] += epsilon[2];
}
} else {
if (domain->xperiodic) {
if (comm->mysplit[0][0] == 0.0) sublo[0] -= epsilon[0];
if (comm->mysplit[0][1] == 1.0) subhi[0] += epsilon[0];
}
if (domain->yperiodic) {
if (comm->mysplit[1][0] == 0.0) sublo[1] -= epsilon[1];
if (comm->mysplit[1][1] == 1.0) subhi[1] += epsilon[1];
}
if (domain->zperiodic) {
if (comm->mysplit[2][0] == 0.0) sublo[2] -= epsilon[2];
if (comm->mysplit[2][1] == 1.0) subhi[2] += epsilon[2];
}
}
// xptr = which word in line starts xyz coords
// iptr = which word in line starts ix,iy,iz image flags
xptr = avec->xcol_data - 1;
int imageflag = 0;
if (nwords > avec->size_data_atom) imageflag = 1;
if (imageflag) iptr = nwords - 3;
// loop over lines of atom data
// tokenize the line into values
// extract xyz coords and image flags
// remap atom into simulation box
// if atom is in my sub-domain, unpack its values
for (int i = 0; i < n; i++) {
next = strchr(buf,'\n');
values[0] = strtok(buf," \t\n\r\f");
if (values[0] == NULL)
error->all(FLERR,"Incorrect atom format in data file");
for (m = 1; m < nwords; m++) {
values[m] = strtok(NULL," \t\n\r\f");
if (values[m] == NULL)
error->all(FLERR,"Incorrect atom format in data file");
}
if (imageflag)
imagedata = ((imageint) (atoi(values[iptr]) + IMGMAX) & IMGMASK) |
(((imageint) (atoi(values[iptr+1]) + IMGMAX) & IMGMASK) << IMGBITS) |
(((imageint) (atoi(values[iptr+2]) + IMGMAX) & IMGMASK) << IMG2BITS);
else imagedata = ((imageint) IMGMAX << IMG2BITS) |
((imageint) IMGMAX << IMGBITS) | IMGMAX;
xdata[0] = atof(values[xptr]);
xdata[1] = atof(values[xptr+1]);
xdata[2] = atof(values[xptr+2]);
domain->remap(xdata,imagedata);
if (triclinic) {
domain->x2lamda(xdata,lamda);
coord = lamda;
} else coord = xdata;
if (coord[0] >= sublo[0] && coord[0] < subhi[0] &&
coord[1] >= sublo[1] && coord[1] < subhi[1] &&
coord[2] >= sublo[2] && coord[2] < subhi[2])
avec->data_atom(xdata,imagedata,values);
buf = next + 1;
}
delete [] values;
}
/* ----------------------------------------------------------------------
unpack n lines from Velocity section of data file
check that atom IDs are > 0 and <= map_tag_max
call style-specific routine to parse line
------------------------------------------------------------------------- */
void Atom::data_vels(int n, char *buf)
{
int j,m;
tagint tagdata;
char *next;
next = strchr(buf,'\n');
*next = '\0';
int nwords = count_words(buf);
*next = '\n';
if (nwords != avec->size_data_vel)
error->all(FLERR,"Incorrect velocity format in data file");
char **values = new char*[nwords];
// loop over lines of atom velocities
// tokenize the line into values
// if I own atom tag, unpack its values
for (int i = 0; i < n; i++) {
next = strchr(buf,'\n');
values[0] = strtok(buf," \t\n\r\f");
for (j = 1; j < nwords; j++)
values[j] = strtok(NULL," \t\n\r\f");
tagdata = ATOTAGINT(values[0]);
if (tagdata <= 0 || tagdata > map_tag_max)
error->one(FLERR,"Invalid atom ID in Velocities section of data file");
if ((m = map(tagdata)) >= 0) avec->data_vel(m,&values[1]);
buf = next + 1;
}
delete [] values;
}
/* ----------------------------------------------------------------------
process N bonds read into buf from data files
if count is non-NULL, just count bonds per atom
else store them with atoms
check that atom IDs are > 0 and <= map_tag_max
------------------------------------------------------------------------- */
void Atom::data_bonds(int n, char *buf, int *count)
{
int m,tmp,itype;
tagint atom1,atom2;
char *next;
int newton_bond = force->newton_bond;
for (int i = 0; i < n; i++) {
next = strchr(buf,'\n');
*next = '\0';
sscanf(buf,"%d %d " TAGINT_FORMAT " " TAGINT_FORMAT,
&tmp,&itype,&atom1,&atom2);
if (atom1 <= 0 || atom1 > map_tag_max ||
atom2 <= 0 || atom2 > map_tag_max)
error->one(FLERR,"Invalid atom ID in Bonds section of data file");
if (itype <= 0 || itype > nbondtypes)
error->one(FLERR,"Invalid bond type in Bonds section of data file");
if ((m = map(atom1)) >= 0) {
if (count) count[m]++;
else {
bond_type[m][num_bond[m]] = itype;
bond_atom[m][num_bond[m]] = atom2;
num_bond[m]++;
}
}
if (newton_bond == 0) {
if ((m = map(atom2)) >= 0) {
if (count) count[m]++;
else {
bond_type[m][num_bond[m]] = itype;
bond_atom[m][num_bond[m]] = atom1;
num_bond[m]++;
}
}
}
buf = next + 1;
}
}
/* ----------------------------------------------------------------------
process N angles read into buf from data files
if count is non-NULL, just count angles per atom
else store them with atoms
check that atom IDs are > 0 and <= map_tag_max
------------------------------------------------------------------------- */
void Atom::data_angles(int n, char *buf, int *count)
{
int m,tmp,itype;
tagint atom1,atom2,atom3;
char *next;
int newton_bond = force->newton_bond;
for (int i = 0; i < n; i++) {
next = strchr(buf,'\n');
*next = '\0';
sscanf(buf,"%d %d " TAGINT_FORMAT " " TAGINT_FORMAT " " TAGINT_FORMAT,
&tmp,&itype,&atom1,&atom2,&atom3);
if (atom1 <= 0 || atom1 > map_tag_max ||
atom2 <= 0 || atom2 > map_tag_max ||
atom3 <= 0 || atom3 > map_tag_max)
error->one(FLERR,"Invalid atom ID in Angles section of data file");
if (itype <= 0 || itype > nangletypes)
error->one(FLERR,"Invalid angle type in Angles section of data file");
if ((m = map(atom2)) >= 0) {
if (count) count[m]++;
else {
angle_type[m][num_angle[m]] = itype;
angle_atom1[m][num_angle[m]] = atom1;
angle_atom2[m][num_angle[m]] = atom2;
angle_atom3[m][num_angle[m]] = atom3;
num_angle[m]++;
}
}
if (newton_bond == 0) {
if ((m = map(atom1)) >= 0) {
if (count) count[m]++;
else {
angle_type[m][num_angle[m]] = itype;
angle_atom1[m][num_angle[m]] = atom1;
angle_atom2[m][num_angle[m]] = atom2;
angle_atom3[m][num_angle[m]] = atom3;
num_angle[m]++;
}
}
if ((m = map(atom3)) >= 0) {
if (count) count[m]++;
else {
angle_type[m][num_angle[m]] = itype;
angle_atom1[m][num_angle[m]] = atom1;
angle_atom2[m][num_angle[m]] = atom2;
angle_atom3[m][num_angle[m]] = atom3;
num_angle[m]++;
}
}
}
buf = next + 1;
}
}
/* ----------------------------------------------------------------------
process N dihedrals read into buf from data files
if count is non-NULL, just count diihedrals per atom
else store them with atoms
check that atom IDs are > 0 and <= map_tag_max
------------------------------------------------------------------------- */
void Atom::data_dihedrals(int n, char *buf, int *count)
{
int m,tmp,itype;
tagint atom1,atom2,atom3,atom4;
char *next;
int newton_bond = force->newton_bond;
for (int i = 0; i < n; i++) {
next = strchr(buf,'\n');
*next = '\0';
sscanf(buf,"%d %d "
TAGINT_FORMAT " " TAGINT_FORMAT " " TAGINT_FORMAT " " TAGINT_FORMAT,
&tmp,&itype,&atom1,&atom2,&atom3,&atom4);
if (atom1 <= 0 || atom1 > map_tag_max ||
atom2 <= 0 || atom2 > map_tag_max ||
atom3 <= 0 || atom3 > map_tag_max ||
atom4 <= 0 || atom4 > map_tag_max)
error->one(FLERR,"Invalid atom ID in Dihedrals section of data file");
if (itype <= 0 || itype > ndihedraltypes)
error->one(FLERR,
"Invalid dihedral type in Dihedrals section of data file");
if ((m = map(atom2)) >= 0) {
if (count) count[m]++;
else {
dihedral_type[m][num_dihedral[m]] = itype;
dihedral_atom1[m][num_dihedral[m]] = atom1;
dihedral_atom2[m][num_dihedral[m]] = atom2;
dihedral_atom3[m][num_dihedral[m]] = atom3;
dihedral_atom4[m][num_dihedral[m]] = atom4;
num_dihedral[m]++;
}
}
if (newton_bond == 0) {
if ((m = map(atom1)) >= 0) {
if (count) count[m]++;
else {
dihedral_type[m][num_dihedral[m]] = itype;
dihedral_atom1[m][num_dihedral[m]] = atom1;
dihedral_atom2[m][num_dihedral[m]] = atom2;
dihedral_atom3[m][num_dihedral[m]] = atom3;
dihedral_atom4[m][num_dihedral[m]] = atom4;
num_dihedral[m]++;
}
}
if ((m = map(atom3)) >= 0) {
if (count) count[m]++;
else {
dihedral_type[m][num_dihedral[m]] = itype;
dihedral_atom1[m][num_dihedral[m]] = atom1;
dihedral_atom2[m][num_dihedral[m]] = atom2;
dihedral_atom3[m][num_dihedral[m]] = atom3;
dihedral_atom4[m][num_dihedral[m]] = atom4;
num_dihedral[m]++;
}
}
if ((m = map(atom4)) >= 0) {
if (count) count[m]++;
else {
dihedral_type[m][num_dihedral[m]] = itype;
dihedral_atom1[m][num_dihedral[m]] = atom1;
dihedral_atom2[m][num_dihedral[m]] = atom2;
dihedral_atom3[m][num_dihedral[m]] = atom3;
dihedral_atom4[m][num_dihedral[m]] = atom4;
num_dihedral[m]++;
}
}
}
buf = next + 1;
}
}
/* ----------------------------------------------------------------------
process N impropers read into buf from data files
if count is non-NULL, just count impropers per atom
else store them with atoms
check that atom IDs are > 0 and <= map_tag_max
------------------------------------------------------------------------- */
void Atom::data_impropers(int n, char *buf, int *count)
{
int m,tmp,itype;
tagint atom1,atom2,atom3,atom4;
char *next;
int newton_bond = force->newton_bond;
for (int i = 0; i < n; i++) {
next = strchr(buf,'\n');
*next = '\0';
sscanf(buf,"%d %d "
TAGINT_FORMAT " " TAGINT_FORMAT " " TAGINT_FORMAT " " TAGINT_FORMAT,
&tmp,&itype,&atom1,&atom2,&atom3,&atom4);
if (atom1 <= 0 || atom1 > map_tag_max ||
atom2 <= 0 || atom2 > map_tag_max ||
atom3 <= 0 || atom3 > map_tag_max ||
atom4 <= 0 || atom4 > map_tag_max)
error->one(FLERR,"Invalid atom ID in Impropers section of data file");
if (itype <= 0 || itype > nimpropertypes)
error->one(FLERR,
"Invalid improper type in Impropers section of data file");
if ((m = map(atom2)) >= 0) {
if (count) count[m]++;
else {
improper_type[m][num_improper[m]] = itype;
improper_atom1[m][num_improper[m]] = atom1;
improper_atom2[m][num_improper[m]] = atom2;
improper_atom3[m][num_improper[m]] = atom3;
improper_atom4[m][num_improper[m]] = atom4;
num_improper[m]++;
}
}
if (newton_bond == 0) {
if ((m = map(atom1)) >= 0) {
if (count) count[m]++;
else {
improper_type[m][num_improper[m]] = itype;
improper_atom1[m][num_improper[m]] = atom1;
improper_atom2[m][num_improper[m]] = atom2;
improper_atom3[m][num_improper[m]] = atom3;
improper_atom4[m][num_improper[m]] = atom4;
num_improper[m]++;
}
}
if ((m = map(atom3)) >= 0) {
if (count) count[m]++;
else {
improper_type[m][num_improper[m]] = itype;
improper_atom1[m][num_improper[m]] = atom1;
improper_atom2[m][num_improper[m]] = atom2;
improper_atom3[m][num_improper[m]] = atom3;
improper_atom4[m][num_improper[m]] = atom4;
num_improper[m]++;
}
}
if ((m = map(atom4)) >= 0) {
if (count) count[m]++;
else {
improper_type[m][num_improper[m]] = itype;
improper_atom1[m][num_improper[m]] = atom1;
improper_atom2[m][num_improper[m]] = atom2;
improper_atom3[m][num_improper[m]] = atom3;
improper_atom4[m][num_improper[m]] = atom4;
num_improper[m]++;
}
}
}
buf = next + 1;
}
}
/* ----------------------------------------------------------------------
unpack n lines from atom-style specific section of data file
check that atom IDs are > 0 and <= map_tag_max
call style-specific routine to parse line
------------------------------------------------------------------------- */
void Atom::data_bonus(int n, char *buf, AtomVec *avec_bonus)
{
int j,m,tagdata;
char *next;
next = strchr(buf,'\n');
*next = '\0';
int nwords = count_words(buf);
*next = '\n';
if (nwords != avec_bonus->size_data_bonus)
error->all(FLERR,"Incorrect bonus data format in data file");
char **values = new char*[nwords];
// loop over lines of bonus atom data
// tokenize the line into values
// if I own atom tag, unpack its values
for (int i = 0; i < n; i++) {
next = strchr(buf,'\n');
values[0] = strtok(buf," \t\n\r\f");
for (j = 1; j < nwords; j++)
values[j] = strtok(NULL," \t\n\r\f");
tagdata = ATOTAGINT(values[0]);
if (tagdata <= 0 || tagdata > map_tag_max)
error->one(FLERR,"Invalid atom ID in Bonus section of data file");
// ok to call child's data_atom_bonus() method thru parent avec_bonus,
// since data_bonus() was called with child ptr, and method is virtual
if ((m = map(tagdata)) >= 0) avec_bonus->data_atom_bonus(m,&values[1]);
buf = next + 1;
}
delete [] values;
}
/* ----------------------------------------------------------------------
unpack n lines from atom-style specific section of data file
check that atom IDs are > 0 and <= map_tag_max
call style-specific routine to parse line
------------------------------------------------------------------------- */
void Atom::data_bodies(int n, char *buf, AtomVecBody *avec_body)
{
int j,m,tagdata,ninteger,ndouble;
char **ivalues = new char*[10*MAXBODY];
char **dvalues = new char*[10*MAXBODY];
// loop over lines of body data
// tokenize the lines into ivalues and dvalues
// if I own atom tag, unpack its values
for (int i = 0; i < n; i++) {
if (i == 0) tagdata = ATOTAGINT(strtok(buf," \t\n\r\f"));
else tagdata = ATOTAGINT(strtok(NULL," \t\n\r\f"));
ninteger = atoi(strtok(NULL," \t\n\r\f"));
ndouble = atoi(strtok(NULL," \t\n\r\f"));
for (j = 0; j < ninteger; j++)
ivalues[j] = strtok(NULL," \t\n\r\f");
for (j = 0; j < ndouble; j++)
dvalues[j] = strtok(NULL," \t\n\r\f");
if (tagdata <= 0 || tagdata > map_tag_max)
error->one(FLERR,"Invalid atom ID in Bodies section of data file");
if ((m = map(tagdata)) >= 0)
avec_body->data_body(m,ninteger,ndouble,ivalues,dvalues);
}
delete [] ivalues;
delete [] dvalues;
}
/* ----------------------------------------------------------------------
allocate arrays of length ntypes
only done after ntypes is set
------------------------------------------------------------------------- */
void Atom::allocate_type_arrays()
{
if (avec->mass_type) {
mass = new double[ntypes+1];
mass_setflag = new int[ntypes+1];
for (int itype = 1; itype <= ntypes; itype++) mass_setflag[itype] = 0;
}
}
/* ----------------------------------------------------------------------
set a mass and flag it as set
called from reading of data file
------------------------------------------------------------------------- */
void Atom::set_mass(const char *str)
{
if (mass == NULL) error->all(FLERR,"Cannot set mass for this atom style");
int itype;
double mass_one;
int n = sscanf(str,"%d %lg",&itype,&mass_one);
if (n != 2) error->all(FLERR,"Invalid mass line in data file");
if (itype < 1 || itype > ntypes)
error->all(FLERR,"Invalid type for mass set");
mass[itype] = mass_one;
mass_setflag[itype] = 1;
if (mass[itype] <= 0.0) error->all(FLERR,"Invalid mass value");
}
/* ----------------------------------------------------------------------
set a mass and flag it as set
called from EAM pair routine
------------------------------------------------------------------------- */
void Atom::set_mass(int itype, double value)
{
if (mass == NULL) error->all(FLERR,"Cannot set mass for this atom style");
if (itype < 1 || itype > ntypes)
error->all(FLERR,"Invalid type for mass set");
mass[itype] = value;
mass_setflag[itype] = 1;
if (mass[itype] <= 0.0) error->all(FLERR,"Invalid mass value");
}
/* ----------------------------------------------------------------------
set one or more masses and flag them as set
called from reading of input script
------------------------------------------------------------------------- */
void Atom::set_mass(int narg, char **arg)
{
if (mass == NULL) error->all(FLERR,"Cannot set mass for this atom style");
int lo,hi;
force->bounds(arg[0],ntypes,lo,hi);
if (lo < 1 || hi > ntypes) error->all(FLERR,"Invalid type for mass set");
for (int itype = lo; itype <= hi; itype++) {
mass[itype] = atof(arg[1]);
mass_setflag[itype] = 1;
if (mass[itype] <= 0.0) error->all(FLERR,"Invalid mass value");
}
}
/* ----------------------------------------------------------------------
set all masses as read in from restart file
------------------------------------------------------------------------- */
void Atom::set_mass(double *values)
{
for (int itype = 1; itype <= ntypes; itype++) {
mass[itype] = values[itype];
mass_setflag[itype] = 1;
}
}
/* ----------------------------------------------------------------------
check that all masses have been set
------------------------------------------------------------------------- */
void Atom::check_mass()
{
if (mass == NULL) return;
for (int itype = 1; itype <= ntypes; itype++)
if (mass_setflag[itype] == 0) error->all(FLERR,"All masses are not set");
}
/* ----------------------------------------------------------------------
check that radii of all particles of itype are the same
return 1 if true, else return 0
also return the radius value for that type
------------------------------------------------------------------------- */
int Atom::radius_consistency(int itype, double &rad)
{
double value = -1.0;
int flag = 0;
for (int i = 0; i < nlocal; i++) {
if (type[i] != itype) continue;
if (value < 0.0) value = radius[i];
else if (value != radius[i]) flag = 1;
}
int flagall;
MPI_Allreduce(&flag,&flagall,1,MPI_INT,MPI_SUM,world);
if (flagall) return 0;
MPI_Allreduce(&value,&rad,1,MPI_DOUBLE,MPI_MAX,world);
return 1;
}
/* ----------------------------------------------------------------------
check that shape of all particles of itype are the same
return 1 if true, else return 0
also return the 3 shape params for itype
------------------------------------------------------------------------- */
int Atom::shape_consistency(int itype,
double &shapex, double &shapey, double &shapez)
{
double zero[3] = {0.0, 0.0, 0.0};
double one[3] = {-1.0, -1.0, -1.0};
double *shape;
AtomVecEllipsoid *avec_ellipsoid =
(AtomVecEllipsoid *) style_match("ellipsoid");
AtomVecEllipsoid::Bonus *bonus = avec_ellipsoid->bonus;
int flag = 0;
for (int i = 0; i < nlocal; i++) {
if (type[i] != itype) continue;
if (ellipsoid[i] < 0) shape = zero;
else shape = bonus[ellipsoid[i]].shape;
if (one[0] < 0.0) {
one[0] = shape[0];
one[1] = shape[1];
one[2] = shape[2];
} else if (one[0] != shape[0] || one[1] != shape[1] || one[2] != shape[2])
flag = 1;
}
int flagall;
MPI_Allreduce(&flag,&flagall,1,MPI_INT,MPI_SUM,world);
if (flagall) return 0;
double oneall[3];
MPI_Allreduce(one,oneall,3,MPI_DOUBLE,MPI_MAX,world);
shapex = oneall[0];
shapey = oneall[1];
shapez = oneall[2];
return 1;
}
/* ----------------------------------------------------------------------
add a new molecule template = set of molecules
------------------------------------------------------------------------- */
void Atom::add_molecule(int narg, char **arg)
{
if (narg < 2) error->all(FLERR,"Illegal molecule command");
if (find_molecule(arg[0]) >= 0)
error->all(FLERR,"Reuse of molecule template ID");
int nprevious = nmolecule;
nmolecule += narg-1;
molecules = (Molecule **)
memory->srealloc(molecules,nmolecule*sizeof(Molecule *),"atom::molecules");
for (int i = 1; i < narg; i++) {
molecules[nprevious] = new Molecule(lmp,arg[0],arg[i]);
if (i == 1) molecules[nprevious]->nset = narg-1;
else molecules[nprevious]->nset = 0;
nprevious++;
}
}
/* ----------------------------------------------------------------------
find first molecule in set with template ID
return -1 if does not exist
------------------------------------------------------------------------- */
int Atom::find_molecule(char *id)
{
int imol;
for (imol = 0; imol < nmolecule; imol++)
if (strcmp(id,molecules[imol]->id) == 0) return imol;
return -1;
}
/* ----------------------------------------------------------------------
add info to current atom ilocal from molecule template onemol and its iatom
offset = atom ID preceeding IDs of atoms in this molecule
called by fixes and commands that add molecules
------------------------------------------------------------------------- */
void Atom::add_molecule_atom(Molecule *onemol, int iatom,
int ilocal, tagint offset)
{
if (onemol->qflag && q_flag) q[ilocal] = onemol->q[iatom];
if (onemol->radiusflag && radius_flag) radius[ilocal] = onemol->radius[iatom];
if (onemol->rmassflag && rmass_flag) rmass[ilocal] = onemol->rmass[iatom];
else if (rmass_flag)
rmass[ilocal] = 4.0*MY_PI/3.0 *
radius[ilocal]*radius[ilocal]*radius[ilocal];
if (molecular != 1) return;
// add bond topology info
// for molecular atom styles, but not atom style template
if (avec->bonds_allow) {
num_bond[ilocal] = onemol->num_bond[iatom];
for (int i = 0; i < num_bond[ilocal]; i++) {
bond_type[ilocal][i] = onemol->bond_type[iatom][i];
bond_atom[ilocal][i] = onemol->bond_atom[iatom][i] + offset;
}
}
if (avec->angles_allow) {
num_angle[ilocal] = onemol->num_angle[iatom];
for (int i = 0; i < num_angle[ilocal]; i++) {
angle_type[ilocal][i] = onemol->angle_type[iatom][i];
angle_atom1[ilocal][i] = onemol->angle_atom1[iatom][i] + offset;
angle_atom2[ilocal][i] = onemol->angle_atom2[iatom][i] + offset;
angle_atom3[ilocal][i] = onemol->angle_atom3[iatom][i] + offset;
}
}
if (avec->dihedrals_allow) {
num_dihedral[ilocal] = onemol->num_dihedral[iatom];
for (int i = 0; i < num_dihedral[ilocal]; i++) {
dihedral_type[ilocal][i] = onemol->dihedral_type[iatom][i];
dihedral_atom1[ilocal][i] = onemol->dihedral_atom1[iatom][i] + offset;
dihedral_atom2[ilocal][i] = onemol->dihedral_atom2[iatom][i] + offset;
dihedral_atom3[ilocal][i] = onemol->dihedral_atom3[iatom][i] + offset;
dihedral_atom4[ilocal][i] = onemol->dihedral_atom4[iatom][i] + offset;
}
}
if (avec->impropers_allow) {
num_improper[ilocal] = onemol->num_improper[iatom];
for (int i = 0; i < num_improper[ilocal]; i++) {
improper_type[ilocal][i] = onemol->improper_type[iatom][i];
improper_atom1[ilocal][i] = onemol->improper_atom1[iatom][i] + offset;
improper_atom2[ilocal][i] = onemol->improper_atom2[iatom][i] + offset;
improper_atom3[ilocal][i] = onemol->improper_atom3[iatom][i] + offset;
improper_atom4[ilocal][i] = onemol->improper_atom4[iatom][i] + offset;
}
}
if (onemol->specialflag) {
nspecial[ilocal][0] = onemol->nspecial[iatom][0];
nspecial[ilocal][1] = onemol->nspecial[iatom][1];
int n = nspecial[ilocal][2] = onemol->nspecial[iatom][2];
for (int i = 0; i < n; i++)
special[ilocal][i] = onemol->special[iatom][i] + offset;
}
}
/* ----------------------------------------------------------------------
reorder owned atoms so those in firstgroup appear first
called by comm->exchange() if atom_modify first group is set
only owned atoms exist at this point, no ghost atoms
------------------------------------------------------------------------- */
void Atom::first_reorder()
{
// insure there is one extra atom location at end of arrays for swaps
if (nlocal == nmax) avec->grow(0);
// loop over owned atoms
// nfirst = index of first atom not in firstgroup
// when find firstgroup atom out of place, swap it with atom nfirst
int bitmask = group->bitmask[firstgroup];
nfirst = 0;
while (nfirst < nlocal && mask[nfirst] & bitmask) nfirst++;
for (int i = 0; i < nlocal; i++) {
if (mask[i] & bitmask && i > nfirst) {
avec->copy(i,nlocal,0);
avec->copy(nfirst,i,0);
avec->copy(nlocal,nfirst,0);
while (nfirst < nlocal && mask[nfirst] & bitmask) nfirst++;
}
}
}
/* ----------------------------------------------------------------------
perform spatial sort of atoms within my sub-domain
always called between comm->exchange() and comm->borders()
don't have to worry about clearing/setting atom->map since done in comm
------------------------------------------------------------------------- */
void Atom::sort()
{
int i,m,n,ix,iy,iz,ibin,empty;
// set next timestep for sorting to take place
nextsort = (update->ntimestep/sortfreq)*sortfreq + sortfreq;
// download data from GPU if necessary
if (lmp->cuda && !lmp->cuda->oncpu) lmp->cuda->downloadAll();
// re-setup sort bins if needed
if (domain->box_change) setup_sort_bins();
if (nbins == 1) return;
// reallocate per-atom vectors if needed
if (nlocal > maxnext) {
memory->destroy(next);
memory->destroy(permute);
maxnext = atom->nmax;
memory->create(next,maxnext,"atom:next");
memory->create(permute,maxnext,"atom:permute");
}
// insure there is one extra atom location at end of arrays for swaps
if (nlocal == nmax) avec->grow(0);
// bin atoms in reverse order so linked list will be in forward order
for (i = 0; i < nbins; i++) binhead[i] = -1;
for (i = nlocal-1; i >= 0; i--) {
ix = static_cast<int> ((x[i][0]-bboxlo[0])*bininvx);
iy = static_cast<int> ((x[i][1]-bboxlo[1])*bininvy);
iz = static_cast<int> ((x[i][2]-bboxlo[2])*bininvz);
ix = MAX(ix,0);
iy = MAX(iy,0);
iz = MAX(iz,0);
ix = MIN(ix,nbinx-1);
iy = MIN(iy,nbiny-1);
iz = MIN(iz,nbinz-1);
ibin = iz*nbiny*nbinx + iy*nbinx + ix;
next[i] = binhead[ibin];
binhead[ibin] = i;
}
// permute = desired permutation of atoms
// permute[I] = J means Ith new atom will be Jth old atom
n = 0;
for (m = 0; m < nbins; m++) {
i = binhead[m];
while (i >= 0) {
permute[n++] = i;
i = next[i];
}
}
// current = current permutation, just reuse next vector
// current[I] = J means Ith current atom is Jth old atom
int *current = next;
for (i = 0; i < nlocal; i++) current[i] = i;
// reorder local atom list, when done, current = permute
// perform "in place" using copy() to extra atom location at end of list
// inner while loop processes one cycle of the permutation
// copy before inner-loop moves an atom to end of atom list
// copy after inner-loop moves atom at end of list back into list
// empty = location in atom list that is currently empty
for (i = 0; i < nlocal; i++) {
if (current[i] == permute[i]) continue;
avec->copy(i,nlocal,0);
empty = i;
while (permute[empty] != i) {
avec->copy(permute[empty],empty,0);
empty = current[empty] = permute[empty];
}
avec->copy(nlocal,empty,0);
current[empty] = permute[empty];
}
// upload data back to GPU if necessary
if (lmp->cuda && !lmp->cuda->oncpu) lmp->cuda->uploadAll();
// sanity check that current = permute
//int flag = 0;
//for (i = 0; i < nlocal; i++)
// if (current[i] != permute[i]) flag = 1;
//int flagall;
//MPI_Allreduce(&flag,&flagall,1,MPI_INT,MPI_SUM,world);
//if (flagall) error->all(FLERR,"Atom sort did not operate correctly");
}
/* ----------------------------------------------------------------------
setup bins for spatial sorting of atoms
------------------------------------------------------------------------- */
void Atom::setup_sort_bins()
{
// binsize:
// user setting if explicitly set
// 1/2 of neighbor cutoff for non-CUDA
// CUDA_CHUNK atoms/proc for CUDA
// check if neighbor cutoff = 0.0
double binsize;
if (userbinsize > 0.0) binsize = userbinsize;
else if (!lmp->cuda) binsize = 0.5 * neighbor->cutneighmax;
else {
if (domain->dimension == 3) {
double vol = (domain->boxhi[0]-domain->boxlo[0]) *
(domain->boxhi[1]-domain->boxlo[1]) *
(domain->boxhi[2]-domain->boxlo[2]);
binsize = pow(1.0*CUDA_CHUNK/natoms*vol,1.0/3.0);
} else {
double area = (domain->boxhi[0]-domain->boxlo[0]) *
(domain->boxhi[1]-domain->boxlo[1]);
binsize = pow(1.0*CUDA_CHUNK/natoms*area,1.0/2.0);
}
}
if (binsize == 0.0) error->all(FLERR,"Atom sorting has bin size = 0.0");
double bininv = 1.0/binsize;
// nbin xyz = local bins
// bbox lo/hi = bounding box of my sub-domain
if (domain->triclinic)
domain->bbox(domain->sublo_lamda,domain->subhi_lamda,bboxlo,bboxhi);
else {
bboxlo[0] = domain->sublo[0];
bboxlo[1] = domain->sublo[1];
bboxlo[2] = domain->sublo[2];
bboxhi[0] = domain->subhi[0];
bboxhi[1] = domain->subhi[1];
bboxhi[2] = domain->subhi[2];
}
nbinx = static_cast<int> ((bboxhi[0]-bboxlo[0]) * bininv);
nbiny = static_cast<int> ((bboxhi[1]-bboxlo[1]) * bininv);
nbinz = static_cast<int> ((bboxhi[2]-bboxlo[2]) * bininv);
if (domain->dimension == 2) nbinz = 1;
if (nbinx == 0) nbinx = 1;
if (nbiny == 0) nbiny = 1;
if (nbinz == 0) nbinz = 1;
bininvx = nbinx / (bboxhi[0]-bboxlo[0]);
bininvy = nbiny / (bboxhi[1]-bboxlo[1]);
bininvz = nbinz / (bboxhi[2]-bboxlo[2]);
if (1.0*nbinx*nbiny*nbinz > INT_MAX)
error->one(FLERR,"Too many atom sorting bins");
nbins = nbinx*nbiny*nbinz;
// reallocate per-bin memory if needed
if (nbins > maxbin) {
memory->destroy(binhead);
maxbin = nbins;
memory->create(binhead,maxbin,"atom:binhead");
}
}
/* ----------------------------------------------------------------------
register a callback to a fix so it can manage atom-based arrays
happens when fix is created
flag = 0 for grow, 1 for restart, 2 for border comm
------------------------------------------------------------------------- */
void Atom::add_callback(int flag)
{
int ifix;
// find the fix
// if find NULL ptr:
// it's this one, since it is being replaced and has just been deleted
// at this point in re-creation
// if don't find NULL ptr:
// i is set to nfix = new one currently being added at end of list
for (ifix = 0; ifix < modify->nfix; ifix++)
if (modify->fix[ifix] == NULL) break;
// add callback to lists, reallocating if necessary
if (flag == 0) {
if (nextra_grow == nextra_grow_max) {
nextra_grow_max += DELTA;
memory->grow(extra_grow,nextra_grow_max,"atom:extra_grow");
}
extra_grow[nextra_grow] = ifix;
nextra_grow++;
} else if (flag == 1) {
if (nextra_restart == nextra_restart_max) {
nextra_restart_max += DELTA;
memory->grow(extra_restart,nextra_restart_max,"atom:extra_restart");
}
extra_restart[nextra_restart] = ifix;
nextra_restart++;
} else if (flag == 2) {
if (nextra_border == nextra_border_max) {
nextra_border_max += DELTA;
memory->grow(extra_border,nextra_border_max,"atom:extra_border");
}
extra_border[nextra_border] = ifix;
nextra_border++;
}
}
/* ----------------------------------------------------------------------
unregister a callback to a fix
happens when fix is deleted, called by its destructor
flag = 0 for grow, 1 for restart
------------------------------------------------------------------------- */
void Atom::delete_callback(const char *id, int flag)
{
int ifix;
for (ifix = 0; ifix < modify->nfix; ifix++)
if (strcmp(id,modify->fix[ifix]->id) == 0) break;
// compact the list of callbacks
if (flag == 0) {
int match;
for (match = 0; match < nextra_grow; match++)
if (extra_grow[match] == ifix) break;
for (int i = match; i < nextra_grow-1; i++)
extra_grow[i] = extra_grow[i+1];
nextra_grow--;
} else if (flag == 1) {
int match;
for (match = 0; match < nextra_restart; match++)
if (extra_restart[match] == ifix) break;
for (int i = match; i < nextra_restart-1; i++)
extra_restart[i] = extra_restart[i+1];
nextra_restart--;
} else if (flag == 2) {
int match;
for (match = 0; match < nextra_border; match++)
if (extra_border[match] == ifix) break;
for (int i = match; i < nextra_border-1; i++)
extra_border[i] = extra_border[i+1];
nextra_border--;
}
}
/* ----------------------------------------------------------------------
decrement ptrs in callback lists to fixes beyond the deleted ifix
happens after fix is deleted
------------------------------------------------------------------------- */
void Atom::update_callback(int ifix)
{
for (int i = 0; i < nextra_grow; i++)
if (extra_grow[i] > ifix) extra_grow[i]--;
for (int i = 0; i < nextra_restart; i++)
if (extra_restart[i] > ifix) extra_restart[i]--;
for (int i = 0; i < nextra_border; i++)
if (extra_border[i] > ifix) extra_border[i]--;
}
/* ----------------------------------------------------------------------
find custom per-atom vector with name
return index if found, and flag = 0/1 for int/double
return -1 if not found
------------------------------------------------------------------------- */
int Atom::find_custom(char *name, int &flag)
{
for (int i = 0; i < nivector; i++)
if (iname[i] && strcmp(iname[i],name) == 0) {
flag = 0;
return i;
}
for (int i = 0; i < ndvector; i++)
if (dname[i] && strcmp(dname[i],name) == 0) {
flag = 1;
return i;
}
return -1;
}
/* ----------------------------------------------------------------------
add a custom variable with name of type flag = 0/1 for int/double
assumes name does not already exist
return index in ivector or dvector of its location
------------------------------------------------------------------------- */
int Atom::add_custom(char *name, int flag)
{
int index;
if (flag == 0) {
index = nivector;
nivector++;
iname = (char **) memory->srealloc(iname,nivector*sizeof(char *),
"atom:iname");
int n = strlen(name) + 1;
iname[index] = new char[n];
strcpy(iname[index],name);
ivector = (int **) memory->srealloc(ivector,nivector*sizeof(int *),
"atom:ivector");
memory->create(ivector[index],nmax,"atom:ivector");
} else {
index = ndvector;
ndvector++;
dname = (char **) memory->srealloc(dname,ndvector*sizeof(char *),
"atom:dname");
int n = strlen(name) + 1;
dname[index] = new char[n];
strcpy(dname[index],name);
dvector = (double **) memory->srealloc(dvector,ndvector*sizeof(double *),
"atom:dvector");
memory->create(dvector[index],nmax,"atom:dvector");
}
return index;
}
/* ----------------------------------------------------------------------
remove a custom variable of type flag = 0/1 for int/double at index
free memory for vector and name and set ptrs to NULL
ivector/dvector and iname/dname lists never shrink
------------------------------------------------------------------------- */
void Atom::remove_custom(int flag, int index)
{
if (flag == 0) {
memory->destroy(ivector[index]);
ivector[index] = NULL;
delete [] iname[index];
iname[index] = NULL;
} else {
memory->destroy(dvector[index]);
dvector[index] = NULL;
delete [] dname[index];
dname[index] = NULL;
}
}
/* ----------------------------------------------------------------------
return a pointer to a named internal variable
if don't recognize name, return NULL
customize by adding names
------------------------------------------------------------------------- */
void *Atom::extract(char *name)
{
if (strcmp(name,"mass") == 0) return (void *) mass;
if (strcmp(name,"id") == 0) return (void *) tag;
if (strcmp(name,"type") == 0) return (void *) type;
if (strcmp(name,"mask") == 0) return (void *) mask;
if (strcmp(name,"image") == 0) return (void *) image;
if (strcmp(name,"x") == 0) return (void *) x;
if (strcmp(name,"v") == 0) return (void *) v;
if (strcmp(name,"f") == 0) return (void *) f;
if (strcmp(name,"molecule") == 0) return (void *) molecule;
if (strcmp(name,"q") == 0) return (void *) q;
if (strcmp(name,"mu") == 0) return (void *) mu;
if (strcmp(name,"omega") == 0) return (void *) omega;
if (strcmp(name,"angmom") == 0) return (void *) angmom;
if (strcmp(name,"torque") == 0) return (void *) torque;
if (strcmp(name,"radius") == 0) return (void *) radius;
if (strcmp(name,"rmass") == 0) return (void *) rmass;
if (strcmp(name,"ellipsoid") == 0) return (void *) ellipsoid;
if (strcmp(name,"line") == 0) return (void *) line;
if (strcmp(name,"tri") == 0) return (void *) tri;
if (strcmp(name,"vfrac") == 0) return (void *) vfrac;
if (strcmp(name,"s0") == 0) return (void *) s0;
if (strcmp(name,"x0") == 0) return (void *) x0;
if (strcmp(name,"spin") == 0) return (void *) spin;
if (strcmp(name,"eradius") == 0) return (void *) eradius;
if (strcmp(name,"ervel") == 0) return (void *) ervel;
if (strcmp(name,"erforce") == 0) return (void *) erforce;
if (strcmp(name,"ervelforce") == 0) return (void *) ervelforce;
if (strcmp(name,"cs") == 0) return (void *) cs;
if (strcmp(name,"csforce") == 0) return (void *) csforce;
if (strcmp(name,"vforce") == 0) return (void *) vforce;
if (strcmp(name,"etag") == 0) return (void *) etag;
if (strcmp(name,"rho") == 0) return (void *) rho;
if (strcmp(name,"drho") == 0) return (void *) drho;
if (strcmp(name,"e") == 0) return (void *) e;
if (strcmp(name,"de") == 0) return (void *) de;
if (strcmp(name,"cv") == 0) return (void *) cv;
if (strcmp(name,"vest") == 0) return (void *) vest;
return NULL;
}
/* ----------------------------------------------------------------------
return # of bytes of allocated memory
call to avec tallies per-atom vectors
add in global to local mapping storage
------------------------------------------------------------------------- */
bigint Atom::memory_usage()
{
memlength = DELTA_MEMSTR;
memory->create(memstr,memlength,"atom:memstr");
memstr[0] = '\0';
bigint bytes = avec->memory_usage();
memory->destroy(memstr);
bytes += max_same*sizeof(int);
if (map_style == 1 && map_tag_max >= 0)
bytes += memory->usage(map_array,map_maxarray);
else if (map_style == 2 && map_nhash >=0) {
bytes += map_nbucket*sizeof(int);
bytes += map_nhash*sizeof(HashElem);
}
if (maxnext) {
bytes += memory->usage(next,maxnext);
bytes += memory->usage(permute,maxnext);
}
return bytes;
}
/* ----------------------------------------------------------------------
accumulate per-atom vec names in memstr, padded by spaces
return 1 if padded str is not already in memlist, else 0
------------------------------------------------------------------------- */
int Atom::memcheck(const char *str)
{
int n = strlen(str) + 3;
char *padded = new char[n];
strcpy(padded," ");
strcat(padded,str);
strcat(padded," ");
if (strstr(memstr,padded)) {
delete [] padded;
return 0;
}
if (strlen(memstr) + n >= memlength) {
memlength += DELTA_MEMSTR;
memory->grow(memstr,memlength,"atom:memstr");
}
strcat(memstr,padded);
delete [] padded;
return 1;
}
diff --git a/src/version.h b/src/version.h
index 56b4199ae..ecff1ced9 100644
--- a/src/version.h
+++ b/src/version.h
@@ -1 +1 @@
-#define LAMMPS_VERSION "6 Jul 2015"
+#define LAMMPS_VERSION "8 Jul 2015"

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