diff --git a/doc/src/Eqs/pair_coul_shield.jpg b/doc/src/Eqs/pair_coul_shield.jpg
new file mode 100644
index 0000000000000000000000000000000000000000..83eb059ac800f604eeb2f8628735fa468914c946
Binary files /dev/null and b/doc/src/Eqs/pair_coul_shield.jpg differ
diff --git a/doc/src/Eqs/pair_coul_shield.tex b/doc/src/Eqs/pair_coul_shield.tex
new file mode 100644
index 0000000000000000000000000000000000000000..bd92fb680165fcc59eaf88ce8faead7171e79f91
--- /dev/null
+++ b/doc/src/Eqs/pair_coul_shield.tex
@@ -0,0 +1,33 @@
+\documentclass[aps,pr,onecolumn,superscriptaddress,noshowpacs,a4paper,15pt]{revtex4}
+\pdfoutput=1
+\bibliographystyle{apsrev4}
+\usepackage{color}
+\usepackage{dcolumn} %Align table columns on decimal point
+\usepackage{amssymb}
+\usepackage{amsmath}
+\usepackage{amsthm}
+\usepackage{graphicx}
+\usepackage[pdftex]{hyperref}
+\hypersetup{colorlinks=true,citecolor=blue,linkcolor=red,urlcolor=blue}
+\usepackage[all]{hypcap}
+\newcommand{\red}{\color{red}}
+\newcommand{\blue}{\color{blue}}
+\definecolor{green}{rgb}{0,0.5,0}
+\newcommand{\green}{\color{green}}
+\newcommand{\white}{\color{white}}
+%\newcommand{\cite}[1]{\hspace{-1 ex} % \nocite{#1}\citenum{#1}}
+\thickmuskip=0.5\thickmuskip %shorter spaces in math
+
+\begin{document}
+\begingroup
+\Large
+\begin{eqnarray*}
+ E & = & \frac{1}{2} \sum_i \sum_{j \neq i} V_{ij} \\[15pt]
+ V_{ij} & = & {\rm Tap}(r_{ij})\frac{\kappa q_i q_j}{\sqrt[3]{r_{ij}^3+(1/\lambda_{ij})^3}}\\[15pt]
+ {\rm Tap}(r_{ij}) & = & 20\left ( \frac{r_{ij}}{R_{cut}} \right )^7 -
+ 70\left ( \frac{r_{ij}}{R_{cut}} \right )^6 +
+ 84\left ( \frac{r_{ij}}{R_{cut}} \right )^5 -
+ 35\left ( \frac{r_{ij}}{R_{cut}} \right )^4 + 1
+\end{eqnarray*}
+\endgroup
+\end{document}
diff --git a/doc/src/Eqs/pair_ilp_graphene_hbn.jpg b/doc/src/Eqs/pair_ilp_graphene_hbn.jpg
new file mode 100644
index 0000000000000000000000000000000000000000..b28c0c6dc92c3fb7316ac941eba7bb1622495334
Binary files /dev/null and b/doc/src/Eqs/pair_ilp_graphene_hbn.jpg differ
diff --git a/doc/src/Eqs/pair_ilp_graphene_hbn.tex b/doc/src/Eqs/pair_ilp_graphene_hbn.tex
new file mode 100644
index 0000000000000000000000000000000000000000..47ce30ac7c9f130a4c4c777346690c0041b5a9fc
--- /dev/null
+++ b/doc/src/Eqs/pair_ilp_graphene_hbn.tex
@@ -0,0 +1,42 @@
+\documentclass[aps,pr,onecolumn,superscriptaddress,noshowpacs,a4paper,15pt]{revtex4}
+\pdfoutput=1
+\bibliographystyle{apsrev4}
+\usepackage{color}
+\usepackage{dcolumn} %Align table columns on decimal point
+\usepackage{amssymb}
+\usepackage{amsmath}
+\usepackage{amsthm}
+\usepackage{graphicx}
+\usepackage[pdftex]{hyperref}
+\hypersetup{colorlinks=true,citecolor=blue,linkcolor=red,urlcolor=blue}
+\usepackage[all]{hypcap}
+\newcommand{\red}{\color{red}}
+\newcommand{\blue}{\color{blue}}
+\definecolor{green}{rgb}{0,0.5,0}
+\newcommand{\green}{\color{green}}
+\newcommand{\white}{\color{white}}
+%\newcommand{\cite}[1]{\hspace{-1 ex} % \nocite{#1}\citenum{#1}}
+\thickmuskip=0.5\thickmuskip %shorter spaces in math
+%
+\begin{document}
+%
+\begingroup
+\Large
+\begin{eqnarray*}
+ E & = & \frac{1}{2} \sum_i \sum_{j \neq i} V_{ij} \\[15pt]
+ V_{ij} & = & {\rm Tap}(r_{ij})\left \{ e^{-\alpha (r_{ij}/\beta -1)}
+ \left [ \epsilon + f(\rho_{ij}) + f(\rho_{ji})\right ] -
+ \frac{1}{1+e^{-d\left [ \left ( r_{ij}/\left (s_R \cdot r^{eff} \right ) \right )-1 \right ]}}
+ \cdot \frac{C_6}{r^6_{ij}} \right \}\\[15pt]
+ \rho_{ij}^2 & = & r_{ij}^2 - ({\bf r}_{ij} \cdot {\bf n}_i)^2 \\[15pt]
+ \rho_{ji}^2 & = & r_{ij}^2 - ({\bf r}_{ij} \cdot {\bf n}_j)^2 \\[15pt]
+ f(\rho) & = & C e^{ -( \rho / \delta )^2 }\\[15pt]
+ {\rm Tap}(r_{ij}) & = & 20\left ( \frac{r_{ij}}{R_{cut}} \right )^7 -
+ 70\left ( \frac{r_{ij}}{R_{cut}} \right )^6 +
+ 84\left ( \frac{r_{ij}}{R_{cut}} \right )^5 -
+ 35\left ( \frac{r_{ij}}{R_{cut}} \right )^4 + 1
+\end{eqnarray*}
+\endgroup
+%
+\end{document}
+%
diff --git a/doc/src/Eqs/pair_kolmogorov_crespi_full.jpg b/doc/src/Eqs/pair_kolmogorov_crespi_full.jpg
new file mode 100644
index 0000000000000000000000000000000000000000..e9d306d5050faa7957b9a827b2546d03e0efd10b
Binary files /dev/null and b/doc/src/Eqs/pair_kolmogorov_crespi_full.jpg differ
diff --git a/doc/src/Eqs/pair_kolmogorov_crespi_full.tex b/doc/src/Eqs/pair_kolmogorov_crespi_full.tex
new file mode 100644
index 0000000000000000000000000000000000000000..606aa8b5fe1142464ce290f2f38268961839ee1f
--- /dev/null
+++ b/doc/src/Eqs/pair_kolmogorov_crespi_full.tex
@@ -0,0 +1,33 @@
+\documentclass[aps,pr,onecolumn,superscriptaddress,noshowpacs,a4paper,15pt]{revtex4}
+\pdfoutput=1
+\bibliographystyle{apsrev4}
+\usepackage{color}
+\usepackage{dcolumn} %Align table columns on decimal point
+\usepackage{amssymb}
+\usepackage{amsmath}
+\usepackage{amsthm}
+\usepackage{graphicx}
+\usepackage[pdftex]{hyperref}
+\hypersetup{colorlinks=true,citecolor=blue,linkcolor=red,urlcolor=blue}
+\usepackage[all]{hypcap}
+\newcommand{\red}{\color{red}}
+\newcommand{\blue}{\color{blue}}
+\definecolor{green}{rgb}{0,0.5,0}
+\newcommand{\green}{\color{green}}
+\newcommand{\white}{\color{white}}
+%\newcommand{\cite}[1]{\hspace{-1 ex} % \nocite{#1}\citenum{#1}}
+\thickmuskip=0.5\thickmuskip %shorter spaces in math
+
+\begin{document}
+
+\begingroup
+\Large
+\begin{eqnarray*}
+ E & = & \frac{1}{2} \sum_i \sum_{j \neq i} V_{ij} \\[15pt]
+ V_{ij} & = & e^{-\lambda (r_{ij} -z_0)} \left [ C + f(\rho_{ij}) + f(\rho_{ji}) - A \left ( \frac{r_{ij}}{z_0}\right )^{-6} \right ] \\
+ \rho_{ij}^2 & = & r_{ij}^2 - ({\bf r}_{ij}\cdot {\bf n}_{i})^2 \\[15pt]
+ \rho_{ji}^2 & = & r_{ij}^2 - ({\bf r}_{ij}\cdot {\bf n}_{j})^2 \\[15pt]
+ f(\rho) & = & e^{-(\rho/\delta)^2} \sum_{n=0}^2 C_{2n} { \rho/\delta }^{2n}
+\end{eqnarray*}
+\endgroup
+\end{document}
diff --git a/doc/src/Section_commands.txt b/doc/src/Section_commands.txt
index faf254f93d15fee6c7f121cf88a82bba76dad620..c1337578e07528a477aac8f0b3f703ff67166fbd 100644
--- a/doc/src/Section_commands.txt
+++ b/doc/src/Section_commands.txt
@@ -1040,6 +1040,7 @@ package"_Section_start.html#start_3.
"coul/cut/soft (o)"_pair_lj_soft.html,
"coul/diel (o)"_pair_coul_diel.html,
"coul/long/soft (o)"_pair_lj_soft.html,
+"coul/shield"_pair_coul_shield.html,
"dpd/fdt"_pair_dpd_fdt.html,
"dpd/fdt/energy (k)"_pair_dpd_fdt.html,
"eam/cd (o)"_pair_eam.html,
@@ -1050,6 +1051,8 @@ package"_Section_start.html#start_3.
"exp6/rx (k)"_pair_exp6_rx.html,
"extep"_pair_extep.html,
"gauss/cut"_pair_gauss.html,
+"ilp/graphene/hbn"_pair_ilp_graphene_hbn.html,
+"kolmogorov/crespi/full"_pair_kolmogorov_crespi_full.html,
"kolmogorov/crespi/z"_pair_kolmogorov_crespi_z.html,
"lennard/mdf"_pair_mdf.html,
"list"_pair_list.html,
diff --git a/doc/src/lammps.book b/doc/src/lammps.book
index 878e4ad3555c530eb1e4aed87efa44ed92e4116e..4e4b0b455532c46d46edfb290e474b66fd5eadff 100644
--- a/doc/src/lammps.book
+++ b/doc/src/lammps.book
@@ -437,6 +437,7 @@ pair_colloid.html
pair_comb.html
pair_coul.html
pair_coul_diel.html
+pair_coul_shield.html
pair_cs.html
pair_dipole.html
pair_dpd.html
@@ -453,9 +454,11 @@ pair_gayberne.html
pair_gran.html
pair_gromacs.html
pair_gw.html
+pair_ilp_graphene_hbn.html
pair_hbond_dreiding.html
pair_hybrid.html
pair_kim.html
+pair_kolmogorov_crespi_full.html
pair_kolmogorov_crespi_z.html
pair_lcbop.html
pair_line_lj.html
diff --git a/doc/src/pair_coul_shield.txt b/doc/src/pair_coul_shield.txt
new file mode 100644
index 0000000000000000000000000000000000000000..19f69688d5b6b1d3da1af094a81340cf8cab1b5d
--- /dev/null
+++ b/doc/src/pair_coul_shield.txt
@@ -0,0 +1,86 @@
+"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 coul/shield command :h3
+
+[Syntax:]
+
+pair_style coul/shield cutoff tap_flag :pre
+
+cutoff = global cutoff (distance units)
+tap_flag = 0/1 to turn off/on the taper function
+
+[Examples:]
+
+pair_style coul/shield 16.0 1
+pair_coeff 1 2 0.70 :pre
+
+
+[Description:]
+
+Style {coul/shield} computes a Coulomb interaction for boron and
+nitrogen atoms located in different layers of hexagonal boron
+nitride. This potential is designed be used in combination with
+the pair style "ilp/graphene/hbn"_pair_ilp_graphene_hbn.html
+
+NOTE: This potential is intended for electrostatic interactions between
+two different layers of hexagonal boron nitride. Therefore, to avoid
+interaction within the same layers, each layer should have a separate
+molecule id and is recommended to use the "full" atom style, so that
+charge and molecule ID information is included.
+
+:c,image(Eqs/pair_coul_shield.jpg)
+
+Where Tap(r_ij) is the taper function which provides a continuous cutoff
+(up to third derivative) for inter-atomic separations larger than r_c
+"(Maaravi)"_#Maaravi1. Here {lambda} is the shielding parameter that
+eliminates the short-range singularity of the classical mono-polar
+electrostatic interaction expression "(Maaravi)"_#Maaravi1.
+
+The shielding parameter {lambda} (1/distance units) must be defined for
+each pair of atom types via the "pair_coeff"_pair_coeff.html command as
+in the example above, or in the data file or restart files read by the
+"read_data"_read_data.html or "read_restart"_read_restart.html commands:
+
+The global cutoff (r_c) specified in the pair_style command is used.
+
+:line
+
+[Mixing, shift, table, tail correction, restart, rRESPA info]:
+
+This pair style does not support parameter mixing. Coefficients must
+be given explicitly for each type of particle pairs.
+
+The "pair_modify"_pair_modify.html {table} option is not relevant
+for this pair style.
+
+This pair style does not support the "pair_modify"_pair_modify.html
+{tail} option for adding long-range tail corrections to energy and
+pressure.
+
+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.
+
+[Restrictions:]
+
+This style is part of the USER-MISC package. It is only enabled
+if LAMMPS was built with that package. See the "Making
+LAMMPS"_Section_start.html#start_2_3 section for more info.
+
+[Related commands:]
+
+"pair_coeff"_pair_coeff.html
+"pair_style ilp/graphene/hbn"_pair_ilp_graphene_hbn.html
+
+[Default:] tap_flag = 1
+
+:line
+
+:link(Maaravi1)
+[(Maaravi)] T. Maaravi et al, J. Phys. Chem. C 121, 22826-22835 (2017).
diff --git a/doc/src/pair_ilp_graphene_hbn.txt b/doc/src/pair_ilp_graphene_hbn.txt
new file mode 100644
index 0000000000000000000000000000000000000000..32fe002a306d508de4f3ad7b048df32218e7d856
--- /dev/null
+++ b/doc/src/pair_ilp_graphene_hbn.txt
@@ -0,0 +1,125 @@
+"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 ilp/graphene/hbn command :h3
+
+[Syntax:]
+
+pair_style hybrid/overlay ilp/graphene/hbn cutoff tap_flag :pre
+
+cutoff = global cutoff (distance units)
+tap_flag = 0/1 to turn off/on the taper function
+
+[Examples:]
+
+pair_style hybrid/overlay ilp/graphene/hbn 16.0 1
+pair_coeff * * ilp/graphene/hbn BNCH.ILP B N C :pre
+
+pair_style hybrid/overlay rebo tersoff ilp/graphene/hbn 16.0 coul/shield 16.0
+pair_coeff * * rebo CH.airebo NULL NULL C
+pair_coeff * * tersoff BNC.tersoff B N NULL
+pair_coeff * * ilp/graphene/hbn BNCH.ILP B N C :pre
+pair_coeff 1 1 coul/shield 0.70
+pair_coeff 1 2 coul/shield 0.69498201415576216335
+pair_coeff 2 2 coul/shield 0.69
+
+[Description:]
+
+The {ilp/graphene/hbn} style computes the registry-dependent interlayer
+potential (RDILP) potential as described in "(Leven)"_#Leven and
+"(Maaravi)"_#Maaravi2. The normals are calculated in the way as described
+in "(Kolmogorov)"_#Kolmogorov2.
+
+:c,image(Eqs/pair_ilp_graphene_hbn.jpg)
+
+Where Tap(r_ij) is the taper function which provides a continuous
+cutoff (up to third derivative) for interatomic separations larger than
+r_c "(Maaravi)"_#Maaravi2. The definitons of each parameter in the above
+equation can be found in "(Leven)"_#Leven and "(Maaravi)"_#Maaravi2.
+
+It is important to include all the pairs to build the neighbor list for
+calculating the normals.
+
+NOTE: This potential is intended for interactions between two different
+layers of graphene or hexagonal boron nitride. Therefore, to avoid
+interaction within the same layers, each layer should have a separate
+molecule id and is recommended to use "full" atom style in the data
+file.
+
+The parameter file (e.g. BNCH.ILP), is intended for use with {metal}
+"units"_units.html, with energies in meV. Two additional parameters,
+{S}, and {rcut} are included in the parameter file. {S} is designed to
+facilitate scaling of energies. {rcut} is designed to build the neighbor
+list for calculating the normals for each atom pair.
+
+NOTE: The parameters presented in the parameter file (e.g. BNCH.ILP),
+are fitted with taper function by setting the cutoff equal to 16.0
+Angstrom. Using different cutoff or taper function should be careful.
+
+NOTE: Two parameter files (BNCH.ILP and BNCH-old.ILP) are presented,
+BNCH-old.ILP contains the parameters published in "(Leven)"_#Leven and
+"(Maaravi)"_#Maaravi2, which is only suitable for long-range
+interaction. The parameters in BNCH.ILP provides a good description both
+for short- and long-range interaction. This is useful for simulations in
+the high pressure (small interlayer distances) regime. The comparison of
+two sets of parameters can be found in "(Ouyang)"_#Ouyang.
+
+This potential must be used in combination with hybrid/overlay.
+Other interactions can be set to zero using pair_style {none}.
+
+:line
+
+[Mixing, shift, table, tail correction, restart, rRESPA info]:
+
+This pair style does not support the pair_modify mix, shift, table, and
+tail options.
+
+This pair style does not write their information to binary restart
+files, 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.
+
+[Restrictions:]
+
+This fix is part of the USER-MISC package. It is only enabled if
+LAMMPS was built with that package. See the "Making
+LAMMPS"_Section_start.html#start_3 section for more info.
+
+This pair potential requires the newton setting to be {on} for pair
+interactions.
+
+The BNCH.ILP potential file provided with LAMMPS (see the potentials
+directory) are parameterized for {metal} units. You can use this
+potential with any LAMMPS units, but you would need to create your
+BNCH.ILP potential file with coefficients listed in the appropriate
+units, if your simulation does not use {metal} units.
+
+[Related commands:]
+
+"pair_coeff"_pair_coeff.html
+"pair_none"_pair_none.html
+"pair_style hybrid/overlay"_pair_hybrid.html
+"pair_style pair_kolmogorov_crespi_z"_pair_kolmogorov_crespi_z.html
+"pair_style pair_kolmogorov_crespi_full"_pair_kolmogorov_crespi_full.html
+"pair_style pair_coul_shield"_pair_coul_shield.html
+
+[Default:] tap_flag = 1
+
+:line
+
+:link(Leven)
+[(Leven)] I. Leven et al, J. Chem.Theory Comput. 12, 2896-905 (2016)
+
+:link(Maaravi2)
+[(Maaravi)] T. Maaravi et al, J. Phys. Chem. C 121, 22826-22835 (2017).
+
+:link(Kolmogorov2)
+[(Kolmogorov)] A. N. Kolmogorov, V. H. Crespi, Phys. Rev. B 71, 235415 (2005)
+
+:link(Ouyang)
+[(Ouyang)] W. Ouyang, D. Mandelli, O. Hod, M. Urbakh, In preparation.
diff --git a/doc/src/pair_kolmogorov_crespi_full.txt b/doc/src/pair_kolmogorov_crespi_full.txt
new file mode 100644
index 0000000000000000000000000000000000000000..7df1b4d02d364eeadfdb1eefc2d32ae2aac45c9c
--- /dev/null
+++ b/doc/src/pair_kolmogorov_crespi_full.txt
@@ -0,0 +1,97 @@
+"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 kolmogorov/crespi/full command :h3
+
+[Syntax:]
+
+pair_style hybrid/overlay kolmogorov/crespi/full cutoff tap_flag :pre
+
+cutoff = global cutoff (distance units)
+tap_flag = 0/1 to turn off/on the taper function
+
+[Examples:]
+
+pair_style hybrid/overlay kolmogorov/crespi/full 20.0 0
+pair_coeff * * none
+pair_coeff * * kolmogorov/crespi/full CC.KC C C :pre
+
+pair_style hybrid/overlay rebo kolmogorov/crespi/full 16.0
+pair_coeff * * rebo CH.airebo C C
+pair_coeff * * kolmogorov/crespi/full CC.KC C C :pre
+
+[Description:]
+
+The {kolmogorov/crespi/full} style computes the Kolmogorov-Crespi
+interaction potential as described in "(Kolmogorov)"_#Kolmogorov1.
+No simplification is made,
+
+:c,image(Eqs/pair_kolmogorov_crespi_full.jpg)
+
+It is important to have a sufficiently large cutoff to ensure smooth
+forces and to include all the pairs to build the neighbor list for
+calculating the normals. Energies are shifted so that they go
+continuously to zero at the cutoff assuming that the exponential part of
+{Vij} (first term) decays sufficiently fast. This shift is achieved by
+the last term in the equation for {Vij} above.
+
+NOTE: This potential is intended for interactions between two different
+graphene layers. Therefore, to avoid interaction within the same layers,
+each layer should have a separate molecule id and is recommended to use
+"full" atom style in the data file.
+
+The parameter file (e.g. CC.KC), is intended for use with {metal}
+"units"_units.html, with energies in meV. Two additional parameters, {S},
+and {rcut} are included in the parameter file. {S} is designed to
+facilitate scaling of energies. {rcut} is designed to build the neighbor
+list for calculating the normals for each atom pair.
+
+This potential must be used in combination with hybrid/overlay.
+Other interactions can be set to zero using pair_style {none}.
+
+:line
+
+[Mixing, shift, table, tail correction, restart, rRESPA info]:
+
+This pair style does not support the pair_modify mix, shift, table,
+and tail options.
+
+This pair style does not write their information to binary restart
+files, 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.
+
+[Restrictions:]
+
+This fix is part of the USER-MISC package. It is only enabled if
+LAMMPS was built with that package. See the "Making
+LAMMPS"_Section_start.html#start_3 section for more info.
+
+This pair potential requires the newton setting to be {on} for pair
+interactions.
+
+The CC.KC potential file provided with LAMMPS (see the potentials
+folder) are parameterized for metal units. You can use this potential
+with any LAMMPS units, but you would need to create your own custom
+CC.KC potential file with all coefficients converted to the appropriate
+units.
+
+[Related commands:]
+
+"pair_coeff"_pair_coeff.html
+"pair_none"_pair_none.html
+"pair_style hybrid/overlay"_pair_hybrid.html
+"pair_style kolmogorov/crespi/z"_pair_kolmogorov_crespi_z.html
+"pair_style ilp/graphene/hbn"_pair_ilp_graphene_hbn.html
+
+[Default:] tap_flag = 0
+
+:line
+
+:link(Kolmogorov1)
+[(Kolmogorov)] A. N. Kolmogorov, V. H. Crespi, Phys. Rev. B 71, 235415 (2005)
diff --git a/doc/src/pair_kolmogorov_crespi_z.txt b/doc/src/pair_kolmogorov_crespi_z.txt
index c7a6d4194f0be32b336d72ff99abca4a65ee22f8..c7e005a591c04b712f0bb2ed3a640b1ea8e3e5e1 100644
--- a/doc/src/pair_kolmogorov_crespi_z.txt
+++ b/doc/src/pair_kolmogorov_crespi_z.txt
@@ -25,7 +25,7 @@ pair_coeff 1 2 kolmogorov/crespi/z CC.KC C C :pre
[Description:]
The {kolmogorov/crespi/z} style computes the Kolmogorov-Crespi interaction
-potential as described in "(KC05)"_#KC05. An important simplification is made,
+potential as described in "(Kolmogorov)"_#KC05. An important simplification is made,
which is to take all normals along the z-axis.
:c,image(Eqs/pair_kolmogorov_crespi_z.jpg)
@@ -65,7 +65,7 @@ LAMMPS"_Section_start.html#start_3 section for more info.
:line
:link(KC05)
-[(KC05)] A. N. Kolmogorov, V. H. Crespi, Phys. Rev. B 71, 235415 (2005)
+[(Kolmogorov)] A. N. Kolmogorov, V. H. Crespi, Phys. Rev. B 71, 235415 (2005)
:link(vanWijk)
[(vanWijk)] M. M. van Wijk, A. Schuring, M. I. Katsnelson, and A. Fasolino,
diff --git a/doc/src/pairs.txt b/doc/src/pairs.txt
index f99c9d1a4b59b69e0fed4b803b279c246030ffc6..202aaa9c0f8354ebadf7a2f24156e3fb19b02fd2 100644
--- a/doc/src/pairs.txt
+++ b/doc/src/pairs.txt
@@ -24,6 +24,7 @@ Pair Styles :h1
pair_comb
pair_coul
pair_coul_diel
+ pair_coul_shield
pair_cs
pair_dipole
pair_dpd
@@ -42,7 +43,9 @@ Pair Styles :h1
pair_gw
pair_hbond_dreiding
pair_hybrid
+ pair_ilp_graphene_hbn
pair_kim
+ pair_kolmogorov_crespi_full
pair_kolmogorov_crespi_z
pair_lcbop
pair_line_lj
diff --git a/examples/USER/misc/ilp_graphene_hbn/BNC.tersoff b/examples/USER/misc/ilp_graphene_hbn/BNC.tersoff
new file mode 120000
index 0000000000000000000000000000000000000000..a85156c694f22cd03086547859c37c849062d037
--- /dev/null
+++ b/examples/USER/misc/ilp_graphene_hbn/BNC.tersoff
@@ -0,0 +1 @@
+../../../../potentials/BNC.tersoff
\ No newline at end of file
diff --git a/examples/USER/misc/ilp_graphene_hbn/BNCH-old.ILP b/examples/USER/misc/ilp_graphene_hbn/BNCH-old.ILP
new file mode 120000
index 0000000000000000000000000000000000000000..faee85f247abce27d7a49a4f5be896667e25a8c9
--- /dev/null
+++ b/examples/USER/misc/ilp_graphene_hbn/BNCH-old.ILP
@@ -0,0 +1 @@
+../../../../potentials/BNCH-old.ILP
\ No newline at end of file
diff --git a/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/BNCH-old.ILP b/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/BNCH-old.ILP
new file mode 120000
index 0000000000000000000000000000000000000000..9a3bc96225c84d850d5b33d4186162c2add2db2b
--- /dev/null
+++ b/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/BNCH-old.ILP
@@ -0,0 +1 @@
+../../../../../potentials/BNCH-old.ILP
\ No newline at end of file
diff --git a/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/Bi_gr_AB_stack_2L_noH_300K.data b/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/Bi_gr_AB_stack_2L_noH_300K.data
new file mode 100644
index 0000000000000000000000000000000000000000..be918065496658880e2a4028354b979f7487870c
--- /dev/null
+++ b/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/Bi_gr_AB_stack_2L_noH_300K.data
@@ -0,0 +1,2739 @@
+LAMMPS data file via write_data, version 23 Oct 2017, timestep = 1000000
+
+1360 atoms
+2 atom types
+
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+0.0000000000000000e+00 4.1811706494712695e+01 ylo yhi
+0.0000000000000000e+00 1.0000000000000000e+02 zlo zhi
+
+Masses
+
+1 12.0107
+2 12.0107
+
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+719 -5.0993630474754168e+00 -3.1670782848510890e+00 3.7929821457460677e-01
diff --git a/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/CH.airebo b/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/CH.airebo
new file mode 120000
index 0000000000000000000000000000000000000000..5d070dd3a42b71a731b4fb8bac7418c7593fa43d
--- /dev/null
+++ b/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/CH.airebo
@@ -0,0 +1 @@
+../../../../../potentials/CH.airebo
\ No newline at end of file
diff --git a/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/in.bilayer-graphene b/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/in.bilayer-graphene
new file mode 100644
index 0000000000000000000000000000000000000000..8674917af2c45d20fb4546c2f127c5f2e3aa26f6
--- /dev/null
+++ b/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/in.bilayer-graphene
@@ -0,0 +1,61 @@
+# Initialization
+units metal
+boundary p p p
+atom_style full
+processors * * 1 # domain decomposition over x and y
+
+# System and atom definition
+# we use 2 atom types so that inter- and intra-layer
+# interactions can be specified separately
+# read lammps data file
+read_data Bi_gr_AB_stack_2L_noH_300K.data
+mass 1 12.0107 # carbon mass (g/mole) | membrane
+mass 2 12.0107 # carbon mass (g/mole) | adsorbate
+# Separate atom groups
+group membrane type 1
+group adsorbate type 2
+
+######################## Potential defition ########################
+pair_style hybrid/overlay rebo ilp/graphene/hbn 16.0
+####################################################################
+pair_coeff * * rebo CH.airebo NULL C # chemical
+pair_coeff * * ilp/graphene/hbn BNCH-old.ILP C C # long range
+####################################################################
+# Neighbor update settings
+neighbor 2.0 bin
+neigh_modify every 1
+neigh_modify delay 0
+neigh_modify check yes
+
+# calculate the COM
+variable adsxcom equal xcm(adsorbate,x)
+variable adsycom equal xcm(adsorbate,y)
+variable adszcom equal xcm(adsorbate,z)
+variable adsvxcom equal vcm(adsorbate,x)
+variable adsvycom equal vcm(adsorbate,y)
+variable adsvzcom equal vcm(adsorbate,z)
+
+#### Simulation settings ####
+timestep 0.001
+#velocity adsorbate create 300.0 12345
+fix subf membrane setforce 0.0 0.0 0.0
+fix thermostat all nve
+
+compute 0 all pair rebo
+compute 1 all pair ilp/graphene/hbn
+variable REBO equal c_0
+variable ILP equal c_1
+
+############################
+
+# Output
+thermo 100
+thermo_style custom step etotal pe ke v_REBO v_ILP temp v_adsxcom v_adsycom v_adszcom v_adsvxcom v_adsvycom v_adsvzcom
+thermo_modify line one format float %.10f
+thermo_modify flush yes norm no lost warn
+
+#dump 1 all custom 1000 traj.lammpstrj id mol type xu yu zu
+#dump_modify 1 format line "%7d %3d %3d %15.10g %15.10g %15.10g" flush yes
+
+###### Run molecular dynamics ######
+run 1000
diff --git a/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/log.16Mar18.bilayer-graphene.g++.1 b/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/log.16Mar18.bilayer-graphene.g++.1
new file mode 100644
index 0000000000000000000000000000000000000000..b93108646e4b7f4c2b0547e974669b310cce82f6
--- /dev/null
+++ b/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/log.16Mar18.bilayer-graphene.g++.1
@@ -0,0 +1,137 @@
+LAMMPS (8 Mar 2018)
+ using 1 OpenMP thread(s) per MPI task
+# Initialization
+units metal
+boundary p p p
+atom_style full
+processors * * 1 # domain decomposition over x and y
+
+# System and atom definition
+# we use 2 atom types so that inter- and intra-layer
+# interactions can be specified separately
+# read lammps data file
+read_data Bi_gr_AB_stack_2L_noH_300K.data
+ orthogonal box = (0 0 0) to (42.6 41.8117 100)
+ 1 by 1 by 1 MPI processor grid
+ reading atoms ...
+ 1360 atoms
+ reading velocities ...
+ 1360 velocities
+ 0 = max # of 1-2 neighbors
+ 0 = max # of 1-3 neighbors
+ 0 = max # of 1-4 neighbors
+ 1 = max # of special neighbors
+mass 1 12.0107 # carbon mass (g/mole) | membrane
+mass 2 12.0107 # carbon mass (g/mole) | adsorbate
+# Separate atom groups
+group membrane type 1
+680 atoms in group membrane
+group adsorbate type 2
+680 atoms in group adsorbate
+
+######################## Potential defition ########################
+pair_style hybrid/overlay rebo ilp/graphene/hbn 16.0
+####################################################################
+pair_coeff * * rebo CH.airebo NULL C # chemical
+Reading potential file CH.airebo with DATE: 2011-10-25
+pair_coeff * * ilp/graphene/hbn BNCH-old.ILP C C # long range
+####################################################################
+# Neighbor update settings
+neighbor 2.0 bin
+neigh_modify every 1
+neigh_modify delay 0
+neigh_modify check yes
+
+# calculate the COM
+variable adsxcom equal xcm(adsorbate,x)
+variable adsycom equal xcm(adsorbate,y)
+variable adszcom equal xcm(adsorbate,z)
+variable adsvxcom equal vcm(adsorbate,x)
+variable adsvycom equal vcm(adsorbate,y)
+variable adsvzcom equal vcm(adsorbate,z)
+
+#### Simulation settings ####
+timestep 0.001
+#velocity adsorbate create 300.0 12345
+fix subf membrane setforce 0.0 0.0 0.0
+fix thermostat all nve
+
+compute 0 all pair rebo
+compute 1 all pair ilp/graphene/hbn
+variable REBO equal c_0
+variable ILP equal c_1
+
+############################
+
+# Output
+thermo 100
+thermo_style custom step etotal pe ke v_REBO v_ILP temp v_adsxcom v_adsycom v_adszcom v_adsvxcom v_adsvycom v_adsvzcom
+thermo_modify line one format float %.10f
+thermo_modify flush yes norm no lost warn
+
+#dump 1 all custom 1000 traj.lammpstrj id mol type xu yu zu
+#dump_modify 1 format line "%7d %3d %3d %15.10g %15.10g %15.10g" flush yes
+
+###### Run molecular dynamics ######
+run 1000
+Neighbor list info ...
+ update every 1 steps, delay 0 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 18
+ ghost atom cutoff = 18
+ binsize = 9, bins = 5 5 12
+ 2 neighbor lists, perpetual/occasional/extra = 2 0 0
+ (1) pair rebo, perpetual, skip from (2)
+ attributes: full, newton on, ghost
+ pair build: skip/ghost
+ stencil: none
+ bin: none
+ (2) pair ilp/graphene/hbn, perpetual
+ attributes: full, newton on, ghost
+ pair build: full/bin/ghost
+ stencil: full/ghost/bin/3d
+ bin: standard
+Per MPI rank memory allocation (min/avg/max) = 16.96 | 16.96 | 16.96 Mbytes
+Step TotEng PotEng KinEng v_REBO v_ILP Temp v_adsxcom v_adsycom v_adszcom v_adsvxcom v_adsvycom v_adsvzcom
+ 0 -5029.3801131277 -5044.0700799791 14.6899668514 -5011.2636297759 -32.8064502032 83.6251135127 22.0155657205 20.2812150219 3.4623630945 0.0282287195 0.0535565745 0.2193320108
+ 100 -5029.3895815657 -5045.3201249690 15.9305434033 -5012.4897058028 -32.8304191662 90.6873047362 22.0181751545 20.2867946176 3.4502536831 0.0239131349 0.0576557373 -0.4387830564
+ 200 -5029.3874064119 -5045.8119502228 16.4245438109 -5012.7276250747 -33.0843251481 93.4994853617 22.0202931358 20.2926890775 3.3883512918 0.0180268639 0.0596894423 -0.6964675465
+ 300 -5029.3851410393 -5044.9928147367 15.6076736974 -5012.1131531405 -32.8796615962 88.8493144891 22.0216852689 20.2985091183 3.3368274018 0.0093519893 0.0546775051 -0.2110676539
+ 400 -5029.3900102082 -5045.6706717598 16.2806615516 -5012.7330095297 -32.9376622301 92.6804113372 22.0220931529 20.3035219616 3.3560233852 -0.0015365116 0.0454268927 0.5478139709
+ 500 -5029.3985510533 -5046.0433160610 16.6447650078 -5013.0924334585 -32.9508826025 94.7531316612 22.0214795944 20.3074656871 3.4232399722 -0.0107212024 0.0332249366 0.6595923534
+ 600 -5029.3929936746 -5045.4367231195 16.0437294449 -5012.7046931021 -32.7320300174 91.3316353653 22.0200027176 20.3101652565 3.4651727438 -0.0178110391 0.0210056002 0.1144372537
+ 700 -5029.3934435811 -5045.6074608403 16.2140172592 -5012.7886962164 -32.8187646239 92.3010274644 22.0178838793 20.3116257077 3.4432436715 -0.0242636237 0.0078323424 -0.5162836955
+ 800 -5029.3892931255 -5046.2270462380 16.8377531124 -5013.2383770824 -32.9886691555 95.8517489911 22.0151485191 20.3116305041 3.3780520461 -0.0302821178 -0.0083184719 -0.6710801515
+ 900 -5029.3930414672 -5046.0272003818 16.6341589146 -5013.2317798384 -32.7954205434 94.6927546874 22.0119224940 20.3099187654 3.3350551183 -0.0341747588 -0.0256858066 -0.0799872839
+ 1000 -5029.3908907831 -5045.6437703691 16.2528795861 -5012.6800867885 -32.9636835807 92.5222578135 22.0084902521 20.3065746721 3.3658243730 -0.0336536245 -0.0406018547 0.6191660974
+Loop time of 137.46 on 1 procs for 1000 steps with 1360 atoms
+
+Performance: 0.629 ns/day, 38.183 hours/ns, 7.275 timesteps/s
+95.1% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 137.33 | 137.33 | 137.33 | 0.0 | 99.90
+Bond | 0.00071788 | 0.00071788 | 0.00071788 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0.067907 | 0.067907 | 0.067907 | 0.0 | 0.05
+Output | 0.0016029 | 0.0016029 | 0.0016029 | 0.0 | 0.00
+Modify | 0.036542 | 0.036542 | 0.036542 | 0.0 | 0.03
+Other | | 0.02574 | | | 0.02
+
+Nlocal: 1360 ave 1360 max 1360 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 7964 ave 7964 max 7964 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 265206 ave 265206 max 265206 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 265206
+Ave neighs/atom = 195.004
+Ave special neighs/atom = 0
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:02:17
diff --git a/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/log.16Mar18.bilayer-graphene.g++.4 b/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/log.16Mar18.bilayer-graphene.g++.4
new file mode 100644
index 0000000000000000000000000000000000000000..6e28672714f06cca9de3d871692a026dd028e7fc
--- /dev/null
+++ b/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/log.16Mar18.bilayer-graphene.g++.4
@@ -0,0 +1,137 @@
+LAMMPS (8 Mar 2018)
+ using 1 OpenMP thread(s) per MPI task
+# Initialization
+units metal
+boundary p p p
+atom_style full
+processors * * 1 # domain decomposition over x and y
+
+# System and atom definition
+# we use 2 atom types so that inter- and intra-layer
+# interactions can be specified separately
+# read lammps data file
+read_data Bi_gr_AB_stack_2L_noH_300K.data
+ orthogonal box = (0 0 0) to (42.6 41.8117 100)
+ 2 by 2 by 1 MPI processor grid
+ reading atoms ...
+ 1360 atoms
+ reading velocities ...
+ 1360 velocities
+ 0 = max # of 1-2 neighbors
+ 0 = max # of 1-3 neighbors
+ 0 = max # of 1-4 neighbors
+ 1 = max # of special neighbors
+mass 1 12.0107 # carbon mass (g/mole) | membrane
+mass 2 12.0107 # carbon mass (g/mole) | adsorbate
+# Separate atom groups
+group membrane type 1
+680 atoms in group membrane
+group adsorbate type 2
+680 atoms in group adsorbate
+
+######################## Potential defition ########################
+pair_style hybrid/overlay rebo ilp/graphene/hbn 16.0
+####################################################################
+pair_coeff * * rebo CH.airebo NULL C # chemical
+Reading potential file CH.airebo with DATE: 2011-10-25
+pair_coeff * * ilp/graphene/hbn BNCH-old.ILP C C # long range
+####################################################################
+# Neighbor update settings
+neighbor 2.0 bin
+neigh_modify every 1
+neigh_modify delay 0
+neigh_modify check yes
+
+# calculate the COM
+variable adsxcom equal xcm(adsorbate,x)
+variable adsycom equal xcm(adsorbate,y)
+variable adszcom equal xcm(adsorbate,z)
+variable adsvxcom equal vcm(adsorbate,x)
+variable adsvycom equal vcm(adsorbate,y)
+variable adsvzcom equal vcm(adsorbate,z)
+
+#### Simulation settings ####
+timestep 0.001
+#velocity adsorbate create 300.0 12345
+fix subf membrane setforce 0.0 0.0 0.0
+fix thermostat all nve
+
+compute 0 all pair rebo
+compute 1 all pair ilp/graphene/hbn
+variable REBO equal c_0
+variable ILP equal c_1
+
+############################
+
+# Output
+thermo 100
+thermo_style custom step etotal pe ke v_REBO v_ILP temp v_adsxcom v_adsycom v_adszcom v_adsvxcom v_adsvycom v_adsvzcom
+thermo_modify line one format float %.10f
+thermo_modify flush yes norm no lost warn
+
+#dump 1 all custom 1000 traj.lammpstrj id mol type xu yu zu
+#dump_modify 1 format line "%7d %3d %3d %15.10g %15.10g %15.10g" flush yes
+
+###### Run molecular dynamics ######
+run 1000
+Neighbor list info ...
+ update every 1 steps, delay 0 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 18
+ ghost atom cutoff = 18
+ binsize = 9, bins = 5 5 12
+ 2 neighbor lists, perpetual/occasional/extra = 2 0 0
+ (1) pair rebo, perpetual, skip from (2)
+ attributes: full, newton on, ghost
+ pair build: skip/ghost
+ stencil: none
+ bin: none
+ (2) pair ilp/graphene/hbn, perpetual
+ attributes: full, newton on, ghost
+ pair build: full/bin/ghost
+ stencil: full/ghost/bin/3d
+ bin: standard
+Per MPI rank memory allocation (min/avg/max) = 11.13 | 11.13 | 11.13 Mbytes
+Step TotEng PotEng KinEng v_REBO v_ILP Temp v_adsxcom v_adsycom v_adszcom v_adsvxcom v_adsvycom v_adsvzcom
+ 0 -5029.3801131277 -5044.0700799791 14.6899668514 -5011.2636297759 -32.8064502032 83.6251135127 22.0155657205 20.2812150219 3.4623630945 0.0282287195 0.0535565745 0.2193320108
+ 100 -5029.3895815657 -5045.3201249690 15.9305434033 -5012.4897058028 -32.8304191662 90.6873047362 22.0181751545 20.2867946176 3.4502536831 0.0239131349 0.0576557373 -0.4387830564
+ 200 -5029.3874064119 -5045.8119502228 16.4245438109 -5012.7276250747 -33.0843251481 93.4994853617 22.0202931358 20.2926890775 3.3883512918 0.0180268639 0.0596894423 -0.6964675465
+ 300 -5029.3851410393 -5044.9928147367 15.6076736974 -5012.1131531405 -32.8796615962 88.8493144891 22.0216852689 20.2985091183 3.3368274018 0.0093519893 0.0546775051 -0.2110676539
+ 400 -5029.3900102082 -5045.6706717598 16.2806615516 -5012.7330095297 -32.9376622301 92.6804113371 22.0220931529 20.3035219616 3.3560233852 -0.0015365116 0.0454268927 0.5478139709
+ 500 -5029.3985510533 -5046.0433160611 16.6447650078 -5013.0924334585 -32.9508826025 94.7531316612 22.0214795944 20.3074656871 3.4232399722 -0.0107212024 0.0332249366 0.6595923534
+ 600 -5029.3929936746 -5045.4367231195 16.0437294449 -5012.7046931021 -32.7320300174 91.3316353653 22.0200027176 20.3101652565 3.4651727438 -0.0178110391 0.0210056002 0.1144372537
+ 700 -5029.3934435811 -5045.6074608403 16.2140172592 -5012.7886962164 -32.8187646239 92.3010274643 22.0178838793 20.3116257077 3.4432436715 -0.0242636237 0.0078323424 -0.5162836955
+ 800 -5029.3892931255 -5046.2270462380 16.8377531124 -5013.2383770824 -32.9886691555 95.8517489911 22.0151485191 20.3116305041 3.3780520461 -0.0302821178 -0.0083184719 -0.6710801515
+ 900 -5029.3930414671 -5046.0272003818 16.6341589146 -5013.2317798384 -32.7954205434 94.6927546874 22.0119224940 20.3099187654 3.3350551183 -0.0341747588 -0.0256858066 -0.0799872839
+ 1000 -5029.3908907831 -5045.6437703692 16.2528795861 -5012.6800867885 -32.9636835807 92.5222578135 22.0084902521 20.3065746721 3.3658243730 -0.0336536245 -0.0406018547 0.6191660974
+Loop time of 36.0917 on 4 procs for 1000 steps with 1360 atoms
+
+Performance: 2.394 ns/day, 10.025 hours/ns, 27.707 timesteps/s
+97.6% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 33.204 | 34.289 | 35.893 | 17.3 | 95.01
+Bond | 0.00038719 | 0.00065947 | 0.00097609 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0.1539 | 1.7595 | 2.8464 | 76.7 | 4.88
+Output | 0.0013447 | 0.0014529 | 0.0016887 | 0.4 | 0.00
+Modify | 0.010811 | 0.012037 | 0.013764 | 1.0 | 0.03
+Other | | 0.0287 | | | 0.08
+
+Nlocal: 340 ave 344 max 334 min
+Histogram: 1 0 0 0 0 0 1 0 1 1
+Nghost: 4628 ave 4634 max 4624 min
+Histogram: 1 0 1 0 1 0 0 0 0 1
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 66301.5 ave 67860 max 63963 min
+Histogram: 1 0 0 0 0 0 1 0 1 1
+
+Total # of neighbors = 265206
+Ave neighs/atom = 195.004
+Ave special neighs/atom = 0
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:36
diff --git a/examples/USER/misc/ilp_graphene_hbn/gr-hBN/BNC.tersoff b/examples/USER/misc/ilp_graphene_hbn/gr-hBN/BNC.tersoff
new file mode 120000
index 0000000000000000000000000000000000000000..0c35f80da12a51e2010dd75728c6f032c4ce0979
--- /dev/null
+++ b/examples/USER/misc/ilp_graphene_hbn/gr-hBN/BNC.tersoff
@@ -0,0 +1 @@
+../../../../../potentials/BNC.tersoff
\ No newline at end of file
diff --git a/examples/USER/misc/ilp_graphene_hbn/gr-hBN/BNCH-old.ILP b/examples/USER/misc/ilp_graphene_hbn/gr-hBN/BNCH-old.ILP
new file mode 120000
index 0000000000000000000000000000000000000000..9a3bc96225c84d850d5b33d4186162c2add2db2b
--- /dev/null
+++ b/examples/USER/misc/ilp_graphene_hbn/gr-hBN/BNCH-old.ILP
@@ -0,0 +1 @@
+../../../../../potentials/BNCH-old.ILP
\ No newline at end of file
diff --git a/examples/USER/misc/ilp_graphene_hbn/gr-hBN/CH.airebo b/examples/USER/misc/ilp_graphene_hbn/gr-hBN/CH.airebo
new file mode 120000
index 0000000000000000000000000000000000000000..5d070dd3a42b71a731b4fb8bac7418c7593fa43d
--- /dev/null
+++ b/examples/USER/misc/ilp_graphene_hbn/gr-hBN/CH.airebo
@@ -0,0 +1 @@
+../../../../../potentials/CH.airebo
\ No newline at end of file
diff --git a/examples/USER/misc/ilp_graphene_hbn/gr-hBN/gr_hBN_Cstack_2L_noH.data b/examples/USER/misc/ilp_graphene_hbn/gr-hBN/gr_hBN_Cstack_2L_noH.data
new file mode 100644
index 0000000000000000000000000000000000000000..a918a71abe8c8d3b7c95329905e1e2b927ac60aa
--- /dev/null
+++ b/examples/USER/misc/ilp_graphene_hbn/gr-hBN/gr_hBN_Cstack_2L_noH.data
@@ -0,0 +1,1452 @@
+ Generate Bi-layer graphene
+
+ 1440 atoms
+
+ 3 atom types
+
+ 0.000000000000000 44.582999999999998 xlo xhi
+ 0.000000000000000 42.899999999999999 ylo yhi
+ 0.000000000000000 100.000000000000000 zlo zhi
+
+ Atoms
+
+ 1 1 1 0.420000000000000 1.238416327411747 0.000000000000000 0.000000000000000
+ 2 1 2 -0.420000000000000 0.000000000000000 0.715000000000000 0.000000000000000
+ 3 1 1 0.420000000000000 0.000000000000000 2.145000000000000 0.000000000000000
+ 4 1 2 -0.420000000000000 1.238416327411747 2.860000000000000 0.000000000000000
+ 5 1 1 0.420000000000000 1.238416327411747 4.290000000000000 0.000000000000000
+ 6 1 2 -0.420000000000000 0.000000000000000 5.005000000000000 0.000000000000000
+ 7 1 1 0.420000000000000 0.000000000000000 6.435000000000000 0.000000000000000
+ 8 1 2 -0.420000000000000 1.238416327411747 7.150000000000000 0.000000000000000
+ 9 1 1 0.420000000000000 1.238416327411747 8.580000000000000 0.000000000000000
+ 10 1 2 -0.420000000000000 0.000000000000000 9.295000000000000 0.000000000000000
+ 11 1 1 0.420000000000000 0.000000000000000 10.725000000000000 0.000000000000000
+ 12 1 2 -0.420000000000000 1.238416327411747 11.440000000000000 0.000000000000000
+ 13 1 1 0.420000000000000 1.238416327411747 12.870000000000001 0.000000000000000
+ 14 1 2 -0.420000000000000 0.000000000000000 13.585000000000001 0.000000000000000
+ 15 1 1 0.420000000000000 0.000000000000000 15.015000000000001 0.000000000000000
+ 16 1 2 -0.420000000000000 1.238416327411747 15.730000000000000 0.000000000000000
+ 17 1 1 0.420000000000000 1.238416327411747 17.160000000000000 0.000000000000000
+ 18 1 2 -0.420000000000000 0.000000000000000 17.875000000000000 0.000000000000000
+ 19 1 1 0.420000000000000 0.000000000000000 19.305000000000000 0.000000000000000
+ 20 1 2 -0.420000000000000 1.238416327411747 20.020000000000000 0.000000000000000
+ 21 1 1 0.420000000000000 1.238416327411747 21.449999999999999 0.000000000000000
+ 22 1 2 -0.420000000000000 0.000000000000000 22.164999999999999 0.000000000000000
+ 23 1 1 0.420000000000000 0.000000000000000 23.594999999999999 0.000000000000000
+ 24 1 2 -0.420000000000000 1.238416327411747 24.309999999999999 0.000000000000000
+ 25 1 1 0.420000000000000 1.238416327411747 25.740000000000002 0.000000000000000
+ 26 1 2 -0.420000000000000 0.000000000000000 26.455000000000002 0.000000000000000
+ 27 1 1 0.420000000000000 0.000000000000000 27.885000000000002 0.000000000000000
+ 28 1 2 -0.420000000000000 1.238416327411747 28.600000000000001 0.000000000000000
+ 29 1 1 0.420000000000000 1.238416327411747 30.030000000000001 0.000000000000000
+ 30 1 2 -0.420000000000000 0.000000000000000 30.745000000000001 0.000000000000000
+ 31 1 1 0.420000000000000 0.000000000000000 32.175000000000004 0.000000000000000
+ 32 1 2 -0.420000000000000 1.238416327411747 32.890000000000001 0.000000000000000
+ 33 1 1 0.420000000000000 1.238416327411747 34.320000000000000 0.000000000000000
+ 34 1 2 -0.420000000000000 0.000000000000000 35.035000000000004 0.000000000000000
+ 35 1 1 0.420000000000000 0.000000000000000 36.465000000000003 0.000000000000000
+ 36 1 2 -0.420000000000000 1.238416327411747 37.180000000000000 0.000000000000000
+ 37 1 1 0.420000000000000 1.238416327411747 38.609999999999999 0.000000000000000
+ 38 1 2 -0.420000000000000 0.000000000000000 39.325000000000003 0.000000000000000
+ 39 1 1 0.420000000000000 0.000000000000000 40.755000000000003 0.000000000000000
+ 40 1 2 -0.420000000000000 1.238416327411747 41.469999999999999 0.000000000000000
+ 41 1 1 0.420000000000000 3.715248982235241 0.000000000000000 0.000000000000000
+ 42 1 2 -0.420000000000000 2.476832654823494 0.715000000000000 0.000000000000000
+ 43 1 1 0.420000000000000 2.476832654823494 2.145000000000000 0.000000000000000
+ 44 1 2 -0.420000000000000 3.715248982235241 2.860000000000000 0.000000000000000
+ 45 1 1 0.420000000000000 3.715248982235241 4.290000000000000 0.000000000000000
+ 46 1 2 -0.420000000000000 2.476832654823494 5.005000000000000 0.000000000000000
+ 47 1 1 0.420000000000000 2.476832654823494 6.435000000000000 0.000000000000000
+ 48 1 2 -0.420000000000000 3.715248982235241 7.150000000000000 0.000000000000000
+ 49 1 1 0.420000000000000 3.715248982235241 8.580000000000000 0.000000000000000
+ 50 1 2 -0.420000000000000 2.476832654823494 9.295000000000000 0.000000000000000
+ 51 1 1 0.420000000000000 2.476832654823494 10.725000000000000 0.000000000000000
+ 52 1 2 -0.420000000000000 3.715248982235241 11.440000000000000 0.000000000000000
+ 53 1 1 0.420000000000000 3.715248982235241 12.870000000000001 0.000000000000000
+ 54 1 2 -0.420000000000000 2.476832654823494 13.585000000000001 0.000000000000000
+ 55 1 1 0.420000000000000 2.476832654823494 15.015000000000001 0.000000000000000
+ 56 1 2 -0.420000000000000 3.715248982235241 15.730000000000000 0.000000000000000
+ 57 1 1 0.420000000000000 3.715248982235241 17.160000000000000 0.000000000000000
+ 58 1 2 -0.420000000000000 2.476832654823494 17.875000000000000 0.000000000000000
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+ 60 1 2 -0.420000000000000 3.715248982235241 20.020000000000000 0.000000000000000
+ 61 1 1 0.420000000000000 3.715248982235241 21.449999999999999 0.000000000000000
+ 62 1 2 -0.420000000000000 2.476832654823494 22.164999999999999 0.000000000000000
+ 63 1 1 0.420000000000000 2.476832654823494 23.594999999999999 0.000000000000000
+ 64 1 2 -0.420000000000000 3.715248982235241 24.309999999999999 0.000000000000000
+ 65 1 1 0.420000000000000 3.715248982235241 25.740000000000002 0.000000000000000
+ 66 1 2 -0.420000000000000 2.476832654823494 26.455000000000002 0.000000000000000
+ 67 1 1 0.420000000000000 2.476832654823494 27.885000000000002 0.000000000000000
+ 68 1 2 -0.420000000000000 3.715248982235241 28.600000000000001 0.000000000000000
+ 69 1 1 0.420000000000000 3.715248982235241 30.030000000000001 0.000000000000000
+ 70 1 2 -0.420000000000000 2.476832654823494 30.745000000000001 0.000000000000000
+ 71 1 1 0.420000000000000 2.476832654823494 32.175000000000004 0.000000000000000
+ 72 1 2 -0.420000000000000 3.715248982235241 32.890000000000001 0.000000000000000
+ 73 1 1 0.420000000000000 3.715248982235241 34.320000000000000 0.000000000000000
+ 74 1 2 -0.420000000000000 2.476832654823494 35.035000000000004 0.000000000000000
+ 75 1 1 0.420000000000000 2.476832654823494 36.465000000000003 0.000000000000000
+ 76 1 2 -0.420000000000000 3.715248982235241 37.180000000000000 0.000000000000000
+ 77 1 1 0.420000000000000 3.715248982235241 38.609999999999999 0.000000000000000
+ 78 1 2 -0.420000000000000 2.476832654823494 39.325000000000003 0.000000000000000
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+ 80 1 2 -0.420000000000000 3.715248982235241 41.469999999999999 0.000000000000000
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+ 100 1 2 -0.420000000000000 6.192081637058736 20.020000000000000 0.000000000000000
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+ 106 1 2 -0.420000000000000 4.953665309646989 26.455000000000002 0.000000000000000
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+ 108 1 2 -0.420000000000000 6.192081637058736 28.600000000000001 0.000000000000000
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+ 1337 2 3 0.000000000000000 38.390906149764163 18.590000000000000 3.330000000000000
+ 1338 2 3 0.000000000000000 37.152489822352415 19.305000000000000 3.330000000000000
+ 1339 2 3 0.000000000000000 37.152489822352415 20.734999999999999 3.330000000000000
+ 1340 2 3 0.000000000000000 38.390906149764163 21.449999999999999 3.330000000000000
+ 1341 2 3 0.000000000000000 38.390906149764163 22.879999999999999 3.330000000000000
+ 1342 2 3 0.000000000000000 37.152489822352415 23.594999999999999 3.330000000000000
+ 1343 2 3 0.000000000000000 37.152489822352415 25.024999999999999 3.330000000000000
+ 1344 2 3 0.000000000000000 38.390906149764163 25.739999999999998 3.330000000000000
+ 1345 2 3 0.000000000000000 38.390906149764163 27.170000000000002 3.330000000000000
+ 1346 2 3 0.000000000000000 37.152489822352415 27.885000000000002 3.330000000000000
+ 1347 2 3 0.000000000000000 37.152489822352415 29.315000000000001 3.330000000000000
+ 1348 2 3 0.000000000000000 38.390906149764163 30.030000000000001 3.330000000000000
+ 1349 2 3 0.000000000000000 38.390906149764163 31.460000000000001 3.330000000000000
+ 1350 2 3 0.000000000000000 37.152489822352415 32.175000000000004 3.330000000000000
+ 1351 2 3 0.000000000000000 37.152489822352415 33.605000000000004 3.330000000000000
+ 1352 2 3 0.000000000000000 38.390906149764163 34.320000000000000 3.330000000000000
+ 1353 2 3 0.000000000000000 38.390906149764163 35.750000000000000 3.330000000000000
+ 1354 2 3 0.000000000000000 37.152489822352415 36.465000000000003 3.330000000000000
+ 1355 2 3 0.000000000000000 37.152489822352415 37.895000000000003 3.330000000000000
+ 1356 2 3 0.000000000000000 38.390906149764163 38.609999999999999 3.330000000000000
+ 1357 2 3 0.000000000000000 38.390906149764163 40.039999999999999 3.330000000000000
+ 1358 2 3 0.000000000000000 37.152489822352415 40.755000000000003 3.330000000000000
+ 1359 2 3 0.000000000000000 37.152489822352415 42.185000000000002 3.330000000000000
+ 1360 2 3 0.000000000000000 38.390906149764163 42.899999999999999 3.330000000000000
+ 1361 2 3 0.000000000000000 40.867738804587660 1.430000000000000 3.330000000000000
+ 1362 2 3 0.000000000000000 39.629322477175911 2.145000000000000 3.330000000000000
+ 1363 2 3 0.000000000000000 39.629322477175911 3.575000000000000 3.330000000000000
+ 1364 2 3 0.000000000000000 40.867738804587660 4.290000000000000 3.330000000000000
+ 1365 2 3 0.000000000000000 40.867738804587660 5.720000000000000 3.330000000000000
+ 1366 2 3 0.000000000000000 39.629322477175911 6.435000000000000 3.330000000000000
+ 1367 2 3 0.000000000000000 39.629322477175911 7.865000000000000 3.330000000000000
+ 1368 2 3 0.000000000000000 40.867738804587660 8.580000000000000 3.330000000000000
+ 1369 2 3 0.000000000000000 40.867738804587660 10.010000000000000 3.330000000000000
+ 1370 2 3 0.000000000000000 39.629322477175911 10.725000000000000 3.330000000000000
+ 1371 2 3 0.000000000000000 39.629322477175911 12.154999999999999 3.330000000000000
+ 1372 2 3 0.000000000000000 40.867738804587660 12.869999999999999 3.330000000000000
+ 1373 2 3 0.000000000000000 40.867738804587660 14.300000000000001 3.330000000000000
+ 1374 2 3 0.000000000000000 39.629322477175911 15.015000000000001 3.330000000000000
+ 1375 2 3 0.000000000000000 39.629322477175911 16.445000000000000 3.330000000000000
+ 1376 2 3 0.000000000000000 40.867738804587660 17.160000000000000 3.330000000000000
+ 1377 2 3 0.000000000000000 40.867738804587660 18.590000000000000 3.330000000000000
+ 1378 2 3 0.000000000000000 39.629322477175911 19.305000000000000 3.330000000000000
+ 1379 2 3 0.000000000000000 39.629322477175911 20.734999999999999 3.330000000000000
+ 1380 2 3 0.000000000000000 40.867738804587660 21.449999999999999 3.330000000000000
+ 1381 2 3 0.000000000000000 40.867738804587660 22.879999999999999 3.330000000000000
+ 1382 2 3 0.000000000000000 39.629322477175911 23.594999999999999 3.330000000000000
+ 1383 2 3 0.000000000000000 39.629322477175911 25.024999999999999 3.330000000000000
+ 1384 2 3 0.000000000000000 40.867738804587660 25.739999999999998 3.330000000000000
+ 1385 2 3 0.000000000000000 40.867738804587660 27.170000000000002 3.330000000000000
+ 1386 2 3 0.000000000000000 39.629322477175911 27.885000000000002 3.330000000000000
+ 1387 2 3 0.000000000000000 39.629322477175911 29.315000000000001 3.330000000000000
+ 1388 2 3 0.000000000000000 40.867738804587660 30.030000000000001 3.330000000000000
+ 1389 2 3 0.000000000000000 40.867738804587660 31.460000000000001 3.330000000000000
+ 1390 2 3 0.000000000000000 39.629322477175911 32.175000000000004 3.330000000000000
+ 1391 2 3 0.000000000000000 39.629322477175911 33.605000000000004 3.330000000000000
+ 1392 2 3 0.000000000000000 40.867738804587660 34.320000000000000 3.330000000000000
+ 1393 2 3 0.000000000000000 40.867738804587660 35.750000000000000 3.330000000000000
+ 1394 2 3 0.000000000000000 39.629322477175911 36.465000000000003 3.330000000000000
+ 1395 2 3 0.000000000000000 39.629322477175911 37.895000000000003 3.330000000000000
+ 1396 2 3 0.000000000000000 40.867738804587660 38.609999999999999 3.330000000000000
+ 1397 2 3 0.000000000000000 40.867738804587660 40.039999999999999 3.330000000000000
+ 1398 2 3 0.000000000000000 39.629322477175911 40.755000000000003 3.330000000000000
+ 1399 2 3 0.000000000000000 39.629322477175911 42.185000000000002 3.330000000000000
+ 1400 2 3 0.000000000000000 40.867738804587660 42.899999999999999 3.330000000000000
+ 1401 2 3 0.000000000000000 43.344571459411156 1.430000000000000 3.330000000000000
+ 1402 2 3 0.000000000000000 42.106155131999408 2.145000000000000 3.330000000000000
+ 1403 2 3 0.000000000000000 42.106155131999408 3.575000000000000 3.330000000000000
+ 1404 2 3 0.000000000000000 43.344571459411156 4.290000000000000 3.330000000000000
+ 1405 2 3 0.000000000000000 43.344571459411156 5.720000000000000 3.330000000000000
+ 1406 2 3 0.000000000000000 42.106155131999408 6.435000000000000 3.330000000000000
+ 1407 2 3 0.000000000000000 42.106155131999408 7.865000000000000 3.330000000000000
+ 1408 2 3 0.000000000000000 43.344571459411156 8.580000000000000 3.330000000000000
+ 1409 2 3 0.000000000000000 43.344571459411156 10.010000000000000 3.330000000000000
+ 1410 2 3 0.000000000000000 42.106155131999408 10.725000000000000 3.330000000000000
+ 1411 2 3 0.000000000000000 42.106155131999408 12.154999999999999 3.330000000000000
+ 1412 2 3 0.000000000000000 43.344571459411156 12.869999999999999 3.330000000000000
+ 1413 2 3 0.000000000000000 43.344571459411156 14.300000000000001 3.330000000000000
+ 1414 2 3 0.000000000000000 42.106155131999408 15.015000000000001 3.330000000000000
+ 1415 2 3 0.000000000000000 42.106155131999408 16.445000000000000 3.330000000000000
+ 1416 2 3 0.000000000000000 43.344571459411156 17.160000000000000 3.330000000000000
+ 1417 2 3 0.000000000000000 43.344571459411156 18.590000000000000 3.330000000000000
+ 1418 2 3 0.000000000000000 42.106155131999408 19.305000000000000 3.330000000000000
+ 1419 2 3 0.000000000000000 42.106155131999408 20.734999999999999 3.330000000000000
+ 1420 2 3 0.000000000000000 43.344571459411156 21.449999999999999 3.330000000000000
+ 1421 2 3 0.000000000000000 43.344571459411156 22.879999999999999 3.330000000000000
+ 1422 2 3 0.000000000000000 42.106155131999408 23.594999999999999 3.330000000000000
+ 1423 2 3 0.000000000000000 42.106155131999408 25.024999999999999 3.330000000000000
+ 1424 2 3 0.000000000000000 43.344571459411156 25.739999999999998 3.330000000000000
+ 1425 2 3 0.000000000000000 43.344571459411156 27.170000000000002 3.330000000000000
+ 1426 2 3 0.000000000000000 42.106155131999408 27.885000000000002 3.330000000000000
+ 1427 2 3 0.000000000000000 42.106155131999408 29.315000000000001 3.330000000000000
+ 1428 2 3 0.000000000000000 43.344571459411156 30.030000000000001 3.330000000000000
+ 1429 2 3 0.000000000000000 43.344571459411156 31.460000000000001 3.330000000000000
+ 1430 2 3 0.000000000000000 42.106155131999408 32.175000000000004 3.330000000000000
+ 1431 2 3 0.000000000000000 42.106155131999408 33.605000000000004 3.330000000000000
+ 1432 2 3 0.000000000000000 43.344571459411156 34.320000000000000 3.330000000000000
+ 1433 2 3 0.000000000000000 43.344571459411156 35.750000000000000 3.330000000000000
+ 1434 2 3 0.000000000000000 42.106155131999408 36.465000000000003 3.330000000000000
+ 1435 2 3 0.000000000000000 42.106155131999408 37.895000000000003 3.330000000000000
+ 1436 2 3 0.000000000000000 43.344571459411156 38.609999999999999 3.330000000000000
+ 1437 2 3 0.000000000000000 43.344571459411156 40.039999999999999 3.330000000000000
+ 1438 2 3 0.000000000000000 42.106155131999408 40.755000000000003 3.330000000000000
+ 1439 2 3 0.000000000000000 42.106155131999408 42.185000000000002 3.330000000000000
+ 1440 2 3 0.000000000000000 43.344571459411156 42.899999999999999 3.330000000000000
diff --git a/examples/USER/misc/ilp_graphene_hbn/gr-hBN/in.grhBN b/examples/USER/misc/ilp_graphene_hbn/gr-hBN/in.grhBN
new file mode 100644
index 0000000000000000000000000000000000000000..bad7b17fded246a56721ea3ab93748282579db6d
--- /dev/null
+++ b/examples/USER/misc/ilp_graphene_hbn/gr-hBN/in.grhBN
@@ -0,0 +1,71 @@
+# Initialization
+units metal
+boundary p p p
+atom_style full
+processors * * 1 # domain decomposition over x and y
+
+# System and atom definition
+# we use 2 atom types so that inter- and intra-layer
+# interactions can be specified separately
+read_data gr_hBN_Cstack_2L_noH.data
+mass 1 10.8110 # boron mass (g/mole) | membrane
+mass 2 14.0067 # nitrogen mass (g/mole) | membrane
+mass 3 12.0107 # carbon mass (g/mole) | adsorbate
+# Separate atom groups
+group membrane type 1 2
+group adsorbate type 3
+
+######################## Potential defition ########################
+pair_style hybrid/overlay rebo tersoff ilp/graphene/hbn 16.0 coul/shield 16.0
+####################################################################
+pair_coeff * * rebo CH.airebo NULL NULL C # chemical
+pair_coeff * * tersoff BNC.tersoff B N NULL # chemical
+pair_coeff * * ilp/graphene/hbn BNCH-old.ILP B N C # long range
+pair_coeff 1 1 coul/shield 0.70
+pair_coeff 1 2 coul/shield 0.69498201415576216335
+pair_coeff 2 2 coul/shield 0.69
+####################################################################
+# Neighbor update settings
+neighbor 2.0 bin
+neigh_modify every 1
+neigh_modify delay 0
+neigh_modify check yes
+
+# calculate the COM
+variable adsxcom equal xcm(adsorbate,x)
+variable adsycom equal xcm(adsorbate,y)
+variable adszcom equal xcm(adsorbate,z)
+variable adsvxcom equal vcm(adsorbate,x)
+variable adsvycom equal vcm(adsorbate,y)
+variable adsvzcom equal vcm(adsorbate,z)
+
+#### Simulation settings ####
+timestep 0.001
+velocity all create 300.0 12345
+fix thermostat all nve
+
+compute 0 all pair rebo
+compute 1 all pair tersoff
+compute 2 all pair ilp/graphene/hbn
+compute 3 all pair coul/shield
+variable REBO equal c_0
+variable Tersoff equal c_1
+variable EILP equal c_2
+variable Ecoul equal c_3
+
+# Calculate the pair potential between the substrate and slider
+compute sldsub adsorbate group/group membrane
+variable Evdw equal c_sldsub
+
+############################
+
+# Output
+thermo 100
+thermo_style custom step etotal pe ke v_Evdw v_Tersoff v_REBO v_EILP v_Ecoul temp v_adsxcom v_adsycom v_adszcom v_adsvxcom v_adsvycom v_adsvzcom
+thermo_modify line one format float %.10f
+
+#dump 1 all custom 1000 traj.lammpstrj id mol type xu yu zu
+#dump_modify 1 format line "%7d %3d %3d %15.10g %15.10g %15.10g" flush yes
+
+###### Run molecular dynamics ######
+run 1000
diff --git a/examples/USER/misc/ilp_graphene_hbn/gr-hBN/log.16Mar18.grhBN.g++.1 b/examples/USER/misc/ilp_graphene_hbn/gr-hBN/log.16Mar18.grhBN.g++.1
new file mode 100644
index 0000000000000000000000000000000000000000..e5bce94ef43d470e218e1599d29592ac1b1d4b17
--- /dev/null
+++ b/examples/USER/misc/ilp_graphene_hbn/gr-hBN/log.16Mar18.grhBN.g++.1
@@ -0,0 +1,171 @@
+LAMMPS (8 Mar 2018)
+ using 1 OpenMP thread(s) per MPI task
+# Initialization
+units metal
+boundary p p p
+atom_style full
+processors * * 1 # domain decomposition over x and y
+
+# System and atom definition
+# we use 2 atom types so that inter- and intra-layer
+# interactions can be specified separately
+read_data gr_hBN_Cstack_2L_noH.data
+ orthogonal box = (0 0 0) to (44.583 42.9 100)
+ 1 by 1 by 1 MPI processor grid
+ reading atoms ...
+ 1440 atoms
+ 0 = max # of 1-2 neighbors
+ 0 = max # of 1-3 neighbors
+ 0 = max # of 1-4 neighbors
+ 1 = max # of special neighbors
+mass 1 10.8110 # boron mass (g/mole) | membrane
+mass 2 14.0067 # nitrogen mass (g/mole) | membrane
+mass 3 12.0107 # carbon mass (g/mole) | adsorbate
+# Separate atom groups
+group membrane type 1 2
+720 atoms in group membrane
+group adsorbate type 3
+720 atoms in group adsorbate
+
+######################## Potential defition ########################
+pair_style hybrid/overlay rebo tersoff ilp/graphene/hbn 16.0 coul/shield 16.0
+####################################################################
+pair_coeff * * rebo CH.airebo NULL NULL C # chemical
+Reading potential file CH.airebo with DATE: 2011-10-25
+pair_coeff * * tersoff BNC.tersoff B N NULL # chemical
+Reading potential file BNC.tersoff with DATE: 2013-03-21
+pair_coeff * * ilp/graphene/hbn BNCH-old.ILP B N C # long range
+pair_coeff 1 1 coul/shield 0.70
+pair_coeff 1 2 coul/shield 0.69498201415576216335
+pair_coeff 2 2 coul/shield 0.69
+####################################################################
+# Neighbor update settings
+neighbor 2.0 bin
+neigh_modify every 1
+neigh_modify delay 0
+neigh_modify check yes
+
+# calculate the COM
+variable adsxcom equal xcm(adsorbate,x)
+variable adsycom equal xcm(adsorbate,y)
+variable adszcom equal xcm(adsorbate,z)
+variable adsvxcom equal vcm(adsorbate,x)
+variable adsvycom equal vcm(adsorbate,y)
+variable adsvzcom equal vcm(adsorbate,z)
+
+#### Simulation settings ####
+timestep 0.001
+velocity all create 300.0 12345
+fix thermostat all nve
+
+compute 0 all pair rebo
+compute 1 all pair tersoff
+compute 2 all pair ilp/graphene/hbn
+compute 3 all pair coul/shield
+variable REBO equal c_0
+variable Tersoff equal c_1
+variable EILP equal c_2
+variable Ecoul equal c_3
+
+# Calculate the pair potential between the substrate and slider
+compute sldsub adsorbate group/group membrane
+variable Evdw equal c_sldsub
+
+############################
+
+# Output
+thermo 100
+thermo_style custom step etotal pe ke v_Evdw v_Tersoff v_REBO v_EILP v_Ecoul temp v_adsxcom v_adsycom v_adszcom v_adsvxcom v_adsvycom v_adsvzcom
+thermo_modify line one format float %.10f
+
+#dump 1 all custom 1000 traj.lammpstrj id mol type xu yu zu
+#dump_modify 1 format line "%7d %3d %3d %15.10g %15.10g %15.10g" flush yes
+
+###### Run molecular dynamics ######
+run 1000
+Neighbor list info ...
+ update every 1 steps, delay 0 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 18
+ ghost atom cutoff = 18
+ binsize = 9, bins = 5 5 12
+ 7 neighbor lists, perpetual/occasional/extra = 6 1 0
+ (1) pair rebo, perpetual, skip from (3)
+ attributes: full, newton on, ghost
+ pair build: skip/ghost
+ stencil: none
+ bin: none
+ (2) pair tersoff, perpetual, skip from (6)
+ attributes: full, newton on
+ pair build: skip
+ stencil: none
+ bin: none
+ (3) pair ilp/graphene/hbn, perpetual
+ attributes: full, newton on, ghost
+ pair build: full/bin/ghost
+ stencil: full/ghost/bin/3d
+ bin: standard
+ (4) pair coul/shield, perpetual, half/full from (2)
+ attributes: half, newton on
+ pair build: halffull/newton/skip
+ stencil: none
+ bin: none
+ (5) compute group/group, occasional, copy from (7)
+ attributes: half, newton on
+ pair build: copy
+ stencil: none
+ bin: none
+ (6) neighbor class addition, perpetual, copy from (3)
+ attributes: full, newton on
+ pair build: copy
+ stencil: none
+ bin: none
+ (7) neighbor class addition, perpetual, half/full from (6)
+ attributes: half, newton on
+ pair build: halffull/newton
+ stencil: none
+ bin: none
+Per MPI rank memory allocation (min/avg/max) = 25.93 | 25.93 | 25.93 Mbytes
+Step TotEng PotEng KinEng v_Evdw v_Tersoff v_REBO v_EILP v_Ecoul Temp v_adsxcom v_adsycom v_adszcom v_adsvxcom v_adsvycom v_adsvzcom
+ 0 -10708.4531746010 -10764.2547791975 55.8016045965 -66.8250335416 -5401.7347845703 -5322.2780762734 -40.2419183538 0.0000000000 300.0000000000 21.6722857297 22.1650000000 3.3300000000 0.1682661410 -0.0842226772 0.1056563755
+ 100 -10708.2491256387 -10738.4532793285 30.2041536898 -68.8603937785 -5389.4304136167 -5309.6361134033 -39.3867523085 0.0000000000 162.3832535368 21.6879886706 22.1574778199 3.3223279482 0.1346509596 -0.0580689194 -0.1274433614
+ 200 -10708.1985754490 -10736.7142682477 28.5156927987 -70.0276479251 -5388.8677096501 -5308.3263464524 -39.5202121452 0.0000000000 153.3057678444 21.6968427596 22.1541506320 3.3143666142 0.0334706445 -0.0081639882 -0.0055006321
+ 300 -10708.1878214116 -10736.9033486636 28.7155272520 -68.2422175765 -5388.5952548022 -5308.9505338445 -39.3575600169 0.0000000000 154.3801157314 21.6939171741 22.1551483321 3.3251666346 -0.0896064591 0.0248921781 0.1717740196
+ 400 -10708.2036103906 -10738.2295882994 30.0259779088 -67.4993928655 -5389.4510311345 -5309.1985887571 -39.5799684078 0.0000000000 161.4253467759 21.6806789605 22.1589742804 3.3300374170 -0.1615300496 0.0532638209 -0.1185426799
+ 500 -10708.1853082161 -10736.0245173060 27.8392090900 -69.9737746636 -5387.9379921501 -5308.5551693329 -39.5313558230 0.0000000000 149.6688632411 21.6641276776 22.1655659011 3.3143210751 -0.1579504334 0.0766822604 -0.1154029266
+ 600 -10708.1781001285 -10736.4254568396 28.2473567110 -69.9368770273 -5388.3515507737 -5308.6700567475 -39.4038493184 0.0000000000 151.8631421907 21.6516789999 22.1733266592 3.3149997184 -0.0805825343 0.0684349609 0.1419617624
+ 700 -10708.1867253590 -10736.6143955088 28.4276701498 -67.1597096579 -5387.8570063253 -5309.0676141640 -39.6897750195 0.0000000000 152.8325414049 21.6489884054 22.1774523945 3.3315351816 0.0259900263 0.0094570835 0.0707953688
+ 800 -10708.1733385055 -10736.0277775931 27.8544390876 -68.6354557276 -5388.1933954711 -5308.5094712719 -39.3249108500 0.0000000000 149.7507425941 21.6565725156 22.1751617515 3.3227650180 0.1222442823 -0.0531420670 -0.1677749693
+ 900 -10708.1827888042 -10737.2646739167 29.0818851126 -70.2218493216 -5387.9824857335 -5309.6527953488 -39.6293928345 0.0000000000 156.3497250098 21.6716950833 22.1680989334 3.3131455846 0.1650154385 -0.0820901425 0.0072049300
+ 1000 -10708.1804322657 -10736.1966428009 28.0162105352 -68.3753745517 -5388.2611029662 -5308.4521913187 -39.4833485160 0.0000000000 150.6204565501 21.6865468141 22.1602434319 3.3246621699 0.1213363701 -0.0688593023 0.1701174943
+Loop time of 149.449 on 1 procs for 1000 steps with 1440 atoms
+
+Performance: 0.578 ns/day, 41.514 hours/ns, 6.691 timesteps/s
+96.7% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 149.06 | 149.06 | 149.06 | 0.0 | 99.74
+Bond | 0.00082946 | 0.00082946 | 0.00082946 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0.068351 | 0.068351 | 0.068351 | 0.0 | 0.05
+Output | 0.25935 | 0.25935 | 0.25935 | 0.0 | 0.17
+Modify | 0.030915 | 0.030915 | 0.030915 | 0.0 | 0.02
+Other | | 0.02702 | | | 0.02
+
+Nlocal: 1440 ave 1440 max 1440 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 8180 ave 8180 max 8180 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 140400 ave 140400 max 140400 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 280800 ave 280800 max 280800 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 280800
+Ave neighs/atom = 195
+Ave special neighs/atom = 0
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:02:29
diff --git a/examples/USER/misc/ilp_graphene_hbn/gr-hBN/log.16Mar18.grhBN.g++.4 b/examples/USER/misc/ilp_graphene_hbn/gr-hBN/log.16Mar18.grhBN.g++.4
new file mode 100644
index 0000000000000000000000000000000000000000..86e93369ff350f576e25f57bed459f9ff5089e55
--- /dev/null
+++ b/examples/USER/misc/ilp_graphene_hbn/gr-hBN/log.16Mar18.grhBN.g++.4
@@ -0,0 +1,171 @@
+LAMMPS (8 Mar 2018)
+ using 1 OpenMP thread(s) per MPI task
+# Initialization
+units metal
+boundary p p p
+atom_style full
+processors * * 1 # domain decomposition over x and y
+
+# System and atom definition
+# we use 2 atom types so that inter- and intra-layer
+# interactions can be specified separately
+read_data gr_hBN_Cstack_2L_noH.data
+ orthogonal box = (0 0 0) to (44.583 42.9 100)
+ 2 by 2 by 1 MPI processor grid
+ reading atoms ...
+ 1440 atoms
+ 0 = max # of 1-2 neighbors
+ 0 = max # of 1-3 neighbors
+ 0 = max # of 1-4 neighbors
+ 1 = max # of special neighbors
+mass 1 10.8110 # boron mass (g/mole) | membrane
+mass 2 14.0067 # nitrogen mass (g/mole) | membrane
+mass 3 12.0107 # carbon mass (g/mole) | adsorbate
+# Separate atom groups
+group membrane type 1 2
+720 atoms in group membrane
+group adsorbate type 3
+720 atoms in group adsorbate
+
+######################## Potential defition ########################
+pair_style hybrid/overlay rebo tersoff ilp/graphene/hbn 16.0 coul/shield 16.0
+####################################################################
+pair_coeff * * rebo CH.airebo NULL NULL C # chemical
+Reading potential file CH.airebo with DATE: 2011-10-25
+pair_coeff * * tersoff BNC.tersoff B N NULL # chemical
+Reading potential file BNC.tersoff with DATE: 2013-03-21
+pair_coeff * * ilp/graphene/hbn BNCH-old.ILP B N C # long range
+pair_coeff 1 1 coul/shield 0.70
+pair_coeff 1 2 coul/shield 0.69498201415576216335
+pair_coeff 2 2 coul/shield 0.69
+####################################################################
+# Neighbor update settings
+neighbor 2.0 bin
+neigh_modify every 1
+neigh_modify delay 0
+neigh_modify check yes
+
+# calculate the COM
+variable adsxcom equal xcm(adsorbate,x)
+variable adsycom equal xcm(adsorbate,y)
+variable adszcom equal xcm(adsorbate,z)
+variable adsvxcom equal vcm(adsorbate,x)
+variable adsvycom equal vcm(adsorbate,y)
+variable adsvzcom equal vcm(adsorbate,z)
+
+#### Simulation settings ####
+timestep 0.001
+velocity all create 300.0 12345
+fix thermostat all nve
+
+compute 0 all pair rebo
+compute 1 all pair tersoff
+compute 2 all pair ilp/graphene/hbn
+compute 3 all pair coul/shield
+variable REBO equal c_0
+variable Tersoff equal c_1
+variable EILP equal c_2
+variable Ecoul equal c_3
+
+# Calculate the pair potential between the substrate and slider
+compute sldsub adsorbate group/group membrane
+variable Evdw equal c_sldsub
+
+############################
+
+# Output
+thermo 100
+thermo_style custom step etotal pe ke v_Evdw v_Tersoff v_REBO v_EILP v_Ecoul temp v_adsxcom v_adsycom v_adszcom v_adsvxcom v_adsvycom v_adsvzcom
+thermo_modify line one format float %.10f
+
+#dump 1 all custom 1000 traj.lammpstrj id mol type xu yu zu
+#dump_modify 1 format line "%7d %3d %3d %15.10g %15.10g %15.10g" flush yes
+
+###### Run molecular dynamics ######
+run 1000
+Neighbor list info ...
+ update every 1 steps, delay 0 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 18
+ ghost atom cutoff = 18
+ binsize = 9, bins = 5 5 12
+ 7 neighbor lists, perpetual/occasional/extra = 6 1 0
+ (1) pair rebo, perpetual, skip from (3)
+ attributes: full, newton on, ghost
+ pair build: skip/ghost
+ stencil: none
+ bin: none
+ (2) pair tersoff, perpetual, skip from (6)
+ attributes: full, newton on
+ pair build: skip
+ stencil: none
+ bin: none
+ (3) pair ilp/graphene/hbn, perpetual
+ attributes: full, newton on, ghost
+ pair build: full/bin/ghost
+ stencil: full/ghost/bin/3d
+ bin: standard
+ (4) pair coul/shield, perpetual, half/full from (2)
+ attributes: half, newton on
+ pair build: halffull/newton/skip
+ stencil: none
+ bin: none
+ (5) compute group/group, occasional, copy from (7)
+ attributes: half, newton on
+ pair build: copy
+ stencil: none
+ bin: none
+ (6) neighbor class addition, perpetual, copy from (3)
+ attributes: full, newton on
+ pair build: copy
+ stencil: none
+ bin: none
+ (7) neighbor class addition, perpetual, half/full from (6)
+ attributes: half, newton on
+ pair build: halffull/newton
+ stencil: none
+ bin: none
+Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes
+Step TotEng PotEng KinEng v_Evdw v_Tersoff v_REBO v_EILP v_Ecoul Temp v_adsxcom v_adsycom v_adszcom v_adsvxcom v_adsvycom v_adsvzcom
+ 0 -10708.4531746011 -10764.2547791976 55.8016045965 -66.8250335415 -5401.7347845703 -5322.2780762735 -40.2419183538 0.0000000000 300.0000000000 21.6722857297 22.1650000000 3.3300000000 0.1682661410 -0.0842226772 0.1056563755
+ 100 -10708.2491256387 -10738.4532793285 30.2041536898 -68.8603937785 -5389.4304136167 -5309.6361134033 -39.3867523085 0.0000000000 162.3832535368 21.6879886706 22.1574778199 3.3223279482 0.1346509596 -0.0580689194 -0.1274433614
+ 200 -10708.1985754490 -10736.7142682477 28.5156927987 -70.0276479251 -5388.8677096501 -5308.3263464524 -39.5202121452 0.0000000000 153.3057678444 21.6968427596 22.1541506320 3.3143666142 0.0334706445 -0.0081639882 -0.0055006321
+ 300 -10708.1878214116 -10736.9033486636 28.7155272520 -68.2422175765 -5388.5952548022 -5308.9505338445 -39.3575600169 0.0000000000 154.3801157314 21.6939171741 22.1551483321 3.3251666346 -0.0896064591 0.0248921781 0.1717740196
+ 400 -10708.2036103906 -10738.2295882994 30.0259779088 -67.4993928655 -5389.4510311345 -5309.1985887571 -39.5799684078 0.0000000000 161.4253467759 21.6806789605 22.1589742804 3.3300374170 -0.1615300496 0.0532638209 -0.1185426799
+ 500 -10708.1853082161 -10736.0245173060 27.8392090900 -69.9737746636 -5387.9379921501 -5308.5551693329 -39.5313558230 0.0000000000 149.6688632411 21.6641276776 22.1655659011 3.3143210751 -0.1579504334 0.0766822604 -0.1154029266
+ 600 -10708.1781001285 -10736.4254568396 28.2473567110 -69.9368770273 -5388.3515507736 -5308.6700567475 -39.4038493184 0.0000000000 151.8631421907 21.6516789999 22.1733266592 3.3149997184 -0.0805825343 0.0684349609 0.1419617624
+ 700 -10708.1867253590 -10736.6143955089 28.4276701498 -67.1597096579 -5387.8570063253 -5309.0676141640 -39.6897750195 0.0000000000 152.8325414049 21.6489884054 22.1774523945 3.3315351816 0.0259900263 0.0094570835 0.0707953688
+ 800 -10708.1733385055 -10736.0277775930 27.8544390876 -68.6354557276 -5388.1933954711 -5308.5094712719 -39.3249108500 0.0000000000 149.7507425941 21.6565725156 22.1751617515 3.3227650180 0.1222442823 -0.0531420670 -0.1677749693
+ 900 -10708.1827888042 -10737.2646739167 29.0818851126 -70.2218493216 -5387.9824857335 -5309.6527953488 -39.6293928345 0.0000000000 156.3497250098 21.6716950833 22.1680989334 3.3131455846 0.1650154385 -0.0820901425 0.0072049300
+ 1000 -10708.1804322657 -10736.1966428009 28.0162105352 -68.3753745517 -5388.2611029662 -5308.4521913187 -39.4833485160 0.0000000000 150.6204565501 21.6865468141 22.1602434319 3.3246621699 0.1213363701 -0.0688593023 0.1701174943
+Loop time of 39.6206 on 4 procs for 1000 steps with 1440 atoms
+
+Performance: 2.181 ns/day, 11.006 hours/ns, 25.239 timesteps/s
+98.9% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 34.948 | 37.122 | 39.309 | 31.6 | 93.69
+Bond | 0.00046444 | 0.0005914 | 0.00089121 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0.20131 | 2.3895 | 4.565 | 124.7 | 6.03
+Output | 0.069107 | 0.069157 | 0.069264 | 0.0 | 0.17
+Modify | 0.010056 | 0.010403 | 0.010688 | 0.3 | 0.03
+Other | | 0.02875 | | | 0.07
+
+Nlocal: 360 ave 380 max 340 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+Nghost: 4716 ave 4736 max 4696 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+Neighs: 35100 ave 37050 max 33150 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+FullNghs: 70200 ave 74100 max 66300 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+
+Total # of neighbors = 280800
+Ave neighs/atom = 195
+Ave special neighs/atom = 0
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:39
diff --git a/examples/USER/misc/ilp_graphene_hbn/hBN_AB_stack_2L_noH_equi_300K.data b/examples/USER/misc/ilp_graphene_hbn/hBN_AB_stack_2L_noH_equi_300K.data
new file mode 100644
index 0000000000000000000000000000000000000000..38f581acf6df5c5e792a8f392ca019fd011019e0
--- /dev/null
+++ b/examples/USER/misc/ilp_graphene_hbn/hBN_AB_stack_2L_noH_equi_300K.data
@@ -0,0 +1,2741 @@
+LAMMPS data file via write_data, version 5 Feb 2018, timestep = 1000000
+
+1360 atoms
+4 atom types
+
+0.0000000000000000e+00 4.3379999999999995e+01 xlo xhi
+0.0000000000000000e+00 4.2577272951658138e+01 ylo yhi
+0.0000000000000000e+00 1.0000000000000000e+02 zlo zhi
+
+Masses
+
+1 10.811
+2 14.0067
+3 10.811
+4 14.0067
+
+Atoms # full
+
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+1272 4.8518316267567938e+00 -1.1122297515137438e+00 5.3911615429852748e+00
+1273 -6.0988545302001551e-01 2.5559859056015357e+00 5.5798272127995119e-01
+1274 -3.0875294757771838e+00 2.9390242383256124e+00 -4.0990007256221199e+00
+1275 2.7162070535311583e-02 -5.7531316439142213e+00 6.1032796139959677e-01
+1276 -1.4695713184971437e+00 2.8029535419960832e+00 -3.3037323118356804e-01
+1277 4.1035747446244955e+00 -4.3654594896711938e+00 3.5101217646814646e+00
+1278 2.2180055580006941e-01 3.1504406486374165e-01 -1.3609006345383148e+00
+1279 1.3323840050946383e+00 2.0251634677038295e+00 -7.7555307480737593e-02
+1280 -2.5509167815347715e+00 -3.9360125665912187e+00 4.5628193678213096e+00
+1311 9.2368347370172654e-01 2.5637260095481982e+00 -2.3860381872325491e+00
+1312 1.7025777958825443e+00 -6.3696387191700952e+00 -3.6973194963705089e+00
+1313 1.2981422266614668e+00 -3.5703249451962820e+00 8.0771116406596963e+00
+1314 2.8815227809768564e+00 3.7278370349133905e+00 2.1506000137735298e-01
+1315 2.8773262732205724e+00 1.5029135850809743e+00 1.6977918026597458e+00
+1316 -3.1929700553350298e+00 -1.3510442341992650e+00 1.3904488285109871e+00
+1317 -2.4752790112623402e-01 -2.6181363145056911e+00 -3.9639816493462043e-01
+1318 -6.8495480918827722e-01 1.7969504897036448e+00 -3.5957343806824520e+00
+1319 1.1949913410568769e+00 2.6654364940131692e+00 -5.0140530508385357e+00
+1320 -3.2003142429123210e+00 -8.1934734139058119e+00 -1.1720756572349926e+00
+1351 -2.2024009082579781e+00 -5.7861449019337508e-01 4.1732987023979451e+00
+1352 -3.6787538556344274e-01 1.8667925516487704e+00 7.4231946674911145e+00
+1353 6.3085521012753736e+00 1.3947876717218828e+00 1.1123422191296242e+00
+1354 -3.7123750925052206e+00 -2.2553257939163514e+00 -5.1995175575271508e+00
+702 2.1648520730968648e+00 -1.8412636069195385e+00 -1.0422573677900637e+00
+703 2.8985032111789866e+00 1.2904541522718855e+00 1.9505861918401976e-01
+707 6.6064648466544451e-01 1.2588406019922964e+00 -4.2267348462220644e+00
+710 -2.2501256435028272e+00 5.1836084276272754e+00 5.2890484999755278e+00
+711 3.3243454302215389e+00 4.7930246603772861e+00 -4.4771759777674625e+00
+719 4.3499849281988405e+00 -2.0952881392066844e+00 2.9075087852642252e+00
diff --git a/examples/USER/misc/ilp_graphene_hbn/in.ilp_graphene_hbn b/examples/USER/misc/ilp_graphene_hbn/in.ilp_graphene_hbn
new file mode 100644
index 0000000000000000000000000000000000000000..da813b3d1065e16530c2136bc9edbdb2cba43adc
--- /dev/null
+++ b/examples/USER/misc/ilp_graphene_hbn/in.ilp_graphene_hbn
@@ -0,0 +1,72 @@
+# Initialization
+units metal
+boundary p p p
+atom_style full
+processors * * 1 # domain decomposition over x and y
+
+# System and atom definition
+# we use 2 atom types so that inter- and intra-layer
+# interactions can be specified separately
+read_data hBN_AB_stack_2L_noH_equi_300K.data
+mass 1 10.8110 # boron mass (g/mole) | membrane
+mass 2 14.0067 # nitrogen mass (g/mole) | adsorbate
+mass 3 10.8110 # boron mass (g/mole) | membrane
+mass 4 14.0067 # nitrogen mass (g/mole) | adsorbate
+# Separate atom groups
+group membrane type 1 2
+group adsorbate type 3 4
+
+######################## Potential defition ########################
+pair_style hybrid/overlay tersoff ilp/graphene/hbn 16.0 coul/shield 16.0 1
+####################################################################
+pair_coeff * * tersoff BNC.tersoff NULL NULL B N # chemical
+pair_coeff * * ilp/graphene/hbn BNCH-old.ILP B N B N # long range
+pair_coeff 1 3 coul/shield 0.70
+pair_coeff 1 4 coul/shield 0.69498201415576216335
+pair_coeff 2 3 coul/shield 0.69498201415576216335
+pair_coeff 2 4 coul/shield 0.69
+####################################################################
+# Neighbor update settings
+neighbor 2.0 bin
+neigh_modify every 1
+neigh_modify delay 0
+neigh_modify check yes
+
+# calculate the COM
+variable adsxcom equal xcm(adsorbate,x)
+variable adsycom equal xcm(adsorbate,y)
+variable adszcom equal xcm(adsorbate,z)
+variable adsvxcom equal vcm(adsorbate,x)
+variable adsvycom equal vcm(adsorbate,y)
+variable adsvzcom equal vcm(adsorbate,z)
+
+#### Simulation settings ####
+timestep 0.001
+#velocity adsorbate create 300.0 12345
+fix subf membrane setforce 0.0 0.0 0.0
+fix thermostat all nve
+
+compute 0 all pair tersoff
+compute 1 all pair coul/shield ecoul
+compute 2 all pair ilp/graphene/hbn
+variable Tersoff equal c_0
+variable Ecoul equal c_1
+variable EILP equal c_2
+
+# Calculate the pair potential between the substrate and slider
+compute sldsub adsorbate group/group membrane
+variable Evdw equal c_sldsub
+
+############################
+
+# Output
+thermo 100
+thermo_style custom step etotal pe ke v_Evdw v_Tersoff v_EILP v_Ecoul temp v_adsxcom v_adsycom v_adszcom v_adsvxcom v_adsvycom v_adsvzcom f_subf[1] f_subf[2] f_subf[3]
+thermo_modify line one format float %.10f
+thermo_modify flush yes norm no lost warn #ignore
+
+#dump 1 all custom 1000 traj.lammpstrj id mol type xu yu zu
+#dump_modify 1 format line "%7d %3d %3d %15.10g %15.10g %15.10g" flush yes
+
+###### Run molecular dynamics ######
+run 1000
diff --git a/examples/USER/misc/ilp_graphene_hbn/log.16Mar18.ilp_gr_hBN.g++.1 b/examples/USER/misc/ilp_graphene_hbn/log.16Mar18.ilp_gr_hBN.g++.1
new file mode 100644
index 0000000000000000000000000000000000000000..fc10948f9a885378d1bdf83818decc488b3828c3
--- /dev/null
+++ b/examples/USER/misc/ilp_graphene_hbn/log.16Mar18.ilp_gr_hBN.g++.1
@@ -0,0 +1,168 @@
+LAMMPS (8 Mar 2018)
+ using 1 OpenMP thread(s) per MPI task
+# Initialization
+units metal
+boundary p p p
+atom_style full
+processors * * 1 # domain decomposition over x and y
+
+# System and atom definition
+# we use 2 atom types so that inter- and intra-layer
+# interactions can be specified separately
+read_data hBN_AB_stack_2L_noH_equi_300K.data
+ orthogonal box = (0 0 0) to (43.38 42.5773 100)
+ 1 by 1 by 1 MPI processor grid
+ reading atoms ...
+ 1360 atoms
+ reading velocities ...
+ 1360 velocities
+ 0 = max # of 1-2 neighbors
+ 0 = max # of 1-3 neighbors
+ 0 = max # of 1-4 neighbors
+ 1 = max # of special neighbors
+mass 1 10.8110 # boron mass (g/mole) | membrane
+mass 2 14.0067 # nitrogen mass (g/mole) | adsorbate
+mass 3 10.8110 # boron mass (g/mole) | membrane
+mass 4 14.0067 # nitrogen mass (g/mole) | adsorbate
+# Separate atom groups
+group membrane type 1 2
+680 atoms in group membrane
+group adsorbate type 3 4
+680 atoms in group adsorbate
+
+######################## Potential defition ########################
+pair_style hybrid/overlay tersoff ilp/graphene/hbn 16.0 coul/shield 16.0 1
+####################################################################
+pair_coeff * * tersoff BNC.tersoff NULL NULL B N # chemical
+Reading potential file BNC.tersoff with DATE: 2013-03-21
+pair_coeff * * ilp/graphene/hbn BNCH-old.ILP B N B N # long range
+pair_coeff 1 3 coul/shield 0.70
+pair_coeff 1 4 coul/shield 0.69498201415576216335
+pair_coeff 2 3 coul/shield 0.69498201415576216335
+pair_coeff 2 4 coul/shield 0.69
+####################################################################
+# Neighbor update settings
+neighbor 2.0 bin
+neigh_modify every 1
+neigh_modify delay 0
+neigh_modify check yes
+
+# calculate the COM
+variable adsxcom equal xcm(adsorbate,x)
+variable adsycom equal xcm(adsorbate,y)
+variable adszcom equal xcm(adsorbate,z)
+variable adsvxcom equal vcm(adsorbate,x)
+variable adsvycom equal vcm(adsorbate,y)
+variable adsvzcom equal vcm(adsorbate,z)
+
+#### Simulation settings ####
+timestep 0.001
+#velocity adsorbate create 300.0 12345
+fix subf membrane setforce 0.0 0.0 0.0
+fix thermostat all nve
+
+compute 0 all pair tersoff
+compute 1 all pair coul/shield ecoul
+compute 2 all pair ilp/graphene/hbn
+variable Tersoff equal c_0
+variable Ecoul equal c_1
+variable EILP equal c_2
+
+# Calculate the pair potential between the substrate and slider
+compute sldsub adsorbate group/group membrane
+variable Evdw equal c_sldsub
+
+############################
+
+# Output
+thermo 100
+thermo_style custom step etotal pe ke v_Evdw v_Tersoff v_EILP v_Ecoul temp v_adsxcom v_adsycom v_adszcom v_adsvxcom v_adsvycom v_adsvzcom f_subf[1] f_subf[2] f_subf[3]
+thermo_modify line one format float %.10f
+thermo_modify flush yes norm no lost warn #ignore
+
+#dump 1 all custom 1000 traj.lammpstrj id mol type xu yu zu
+#dump_modify 1 format line "%7d %3d %3d %15.10g %15.10g %15.10g" flush yes
+
+###### Run molecular dynamics ######
+run 1000
+Neighbor list info ...
+ update every 1 steps, delay 0 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 18
+ ghost atom cutoff = 18
+ binsize = 9, bins = 5 5 12
+ 6 neighbor lists, perpetual/occasional/extra = 5 1 0
+ (1) pair tersoff, perpetual, skip from (5)
+ attributes: full, newton on
+ pair build: skip
+ stencil: none
+ bin: none
+ (2) pair ilp/graphene/hbn, perpetual
+ attributes: full, newton on, ghost
+ pair build: full/bin/ghost
+ stencil: full/ghost/bin/3d
+ bin: standard
+ (3) pair coul/shield, perpetual, skip from (6)
+ attributes: half, newton on
+ pair build: skip
+ stencil: none
+ bin: none
+ (4) compute group/group, occasional, copy from (6)
+ attributes: half, newton on
+ pair build: copy
+ stencil: none
+ bin: none
+ (5) neighbor class addition, perpetual, copy from (2)
+ attributes: full, newton on
+ pair build: copy
+ stencil: none
+ bin: none
+ (6) neighbor class addition, perpetual, half/full from (5)
+ attributes: half, newton on
+ pair build: halffull/newton
+ stencil: none
+ bin: none
+Per MPI rank memory allocation (min/avg/max) = 57.85 | 57.85 | 57.85 Mbytes
+Step TotEng PotEng KinEng v_Evdw v_Tersoff v_EILP v_Ecoul Temp v_adsxcom v_adsycom v_adszcom v_adsvxcom v_adsvycom v_adsvzcom f_subf[1] f_subf[2] f_subf[3]
+ 0 -5114.6628078598 -5127.8586355055 13.1958276458 -75.3652234209 -5091.4120857465 -36.0831137829 -0.3634359761 75.1194741238 20.9113202537 20.6582215878 3.2895976612 -0.0495147937 -0.0552233516 -0.0166592619 -0.1742790202 -0.0884665936 -0.8010816801
+ 100 -5114.6620580583 -5127.6958349342 13.0337768758 -75.2249487778 -5091.2407919311 -36.0927601416 -0.3622828614 74.1969727889 20.9076129631 20.6534162972 3.2908118318 -0.0234802196 -0.0397832410 0.0332404745 -0.2430042439 -0.1598109185 -0.5351246275
+ 200 -5114.6630637865 -5127.5945140906 12.9314503041 -74.6445167393 -5091.1507571912 -36.0866688941 -0.3570880053 73.6144615235 20.9067696105 20.6505240051 3.2976575241 0.0078967872 -0.0170385302 0.0850447973 -0.2934041648 -0.2405295165 0.2309200807
+ 300 -5114.6693830121 -5128.3286231421 13.6592401300 -74.2223518942 -5091.8645555419 -36.1107860098 -0.3532815904 77.7575278367 20.9090146500 20.6502445717 3.3024525026 0.0352437329 0.0112279015 -0.0021399216 -0.2166516175 -0.2410661267 0.9007458614
+ 400 -5114.6614035404 -5127.6423784754 12.9809749350 -74.6548295432 -5091.2348011465 -36.0496340516 -0.3579432773 73.8963888364 20.9136276183 20.6526810045 3.2977225951 0.0556629502 0.0358324354 -0.0738287296 -0.1431221016 -0.1626739623 0.0673046122
+ 500 -5114.6599876234 -5127.4097813122 12.7497936887 -75.2268687829 -5090.9284608504 -36.1195707042 -0.3617497575 72.5803506074 20.9197050770 20.6571510311 3.2909058903 0.0631939085 0.0530269602 -0.0516940297 -0.0112976844 -0.1217009147 -0.4713422319
+ 600 -5114.6672773464 -5128.0912983829 13.4240210364 -75.3848112535 -5091.6338883189 -36.0938401510 -0.3635699131 76.4185034811 20.9258252862 20.6628322031 3.2892805234 0.0573396226 0.0579085440 0.0291853982 0.1059950758 0.0102266125 -0.7683214794
+ 700 -5114.6609647250 -5127.7466720637 13.0857073388 -74.7981789470 -5091.2811095008 -36.1066385732 -0.3589239897 74.4925957063 20.9307092134 20.6683554324 3.2957959411 0.0396744013 0.0503347378 0.0818267711 0.1737903706 0.1258761156 0.1307185989
+ 800 -5114.6622627667 -5128.0130406264 13.3507778597 -74.2952448854 -5091.5693975625 -36.0897180314 -0.3539250325 76.0015543464 20.9334441079 20.6725125240 3.3019570181 0.0142277646 0.0313116646 0.0291673132 0.2457478793 0.1912082770 0.7239823553
+ 900 -5114.6675469561 -5128.1496933801 13.4821464240 -74.3644898573 -5091.6703861750 -36.1246785145 -0.3546286905 76.7493920516 20.9334403558 20.6744181494 3.3005582394 -0.0141399355 0.0063543986 -0.0561206619 0.2370151923 0.2115707560 0.7822017606
+ 1000 -5114.6683146144 -5128.3364609113 13.6681462969 -75.1091579020 -5091.9370210069 -36.0375964349 -0.3618434694 77.8082276935 20.9306643096 20.6737238853 3.2922181699 -0.0411219854 -0.0200694204 -0.0788193565 0.2225175431 0.2377413412 -0.5875288557
+Loop time of 202.063 on 1 procs for 1000 steps with 1360 atoms
+
+Performance: 0.428 ns/day, 56.129 hours/ns, 4.949 timesteps/s
+91.0% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 201.4 | 201.4 | 201.4 | 0.0 | 99.67
+Bond | 0.00092697 | 0.00092697 | 0.00092697 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0.086005 | 0.086005 | 0.086005 | 0.0 | 0.04
+Output | 0.50438 | 0.50438 | 0.50438 | 0.0 | 0.25
+Modify | 0.038846 | 0.038846 | 0.038846 | 0.0 | 0.02
+Other | | 0.03093 | | | 0.02
+
+Nlocal: 1360 ave 1360 max 1360 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 7840 ave 7840 max 7840 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 249628 ave 249628 max 249628 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 253390 ave 253390 max 253390 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 253390
+Ave neighs/atom = 186.316
+Ave special neighs/atom = 0
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:03:22
diff --git a/examples/USER/misc/ilp_graphene_hbn/log.16Mar18.ilp_gr_hBN.g++.4 b/examples/USER/misc/ilp_graphene_hbn/log.16Mar18.ilp_gr_hBN.g++.4
new file mode 100644
index 0000000000000000000000000000000000000000..5cd3518918a733d54d1a6380a2e49551c8ff2fb9
--- /dev/null
+++ b/examples/USER/misc/ilp_graphene_hbn/log.16Mar18.ilp_gr_hBN.g++.4
@@ -0,0 +1,168 @@
+LAMMPS (8 Mar 2018)
+ using 1 OpenMP thread(s) per MPI task
+# Initialization
+units metal
+boundary p p p
+atom_style full
+processors * * 1 # domain decomposition over x and y
+
+# System and atom definition
+# we use 2 atom types so that inter- and intra-layer
+# interactions can be specified separately
+read_data hBN_AB_stack_2L_noH_equi_300K.data
+ orthogonal box = (0 0 0) to (43.38 42.5773 100)
+ 2 by 2 by 1 MPI processor grid
+ reading atoms ...
+ 1360 atoms
+ reading velocities ...
+ 1360 velocities
+ 0 = max # of 1-2 neighbors
+ 0 = max # of 1-3 neighbors
+ 0 = max # of 1-4 neighbors
+ 1 = max # of special neighbors
+mass 1 10.8110 # boron mass (g/mole) | membrane
+mass 2 14.0067 # nitrogen mass (g/mole) | adsorbate
+mass 3 10.8110 # boron mass (g/mole) | membrane
+mass 4 14.0067 # nitrogen mass (g/mole) | adsorbate
+# Separate atom groups
+group membrane type 1 2
+680 atoms in group membrane
+group adsorbate type 3 4
+680 atoms in group adsorbate
+
+######################## Potential defition ########################
+pair_style hybrid/overlay tersoff ilp/graphene/hbn 16.0 coul/shield 16.0 1
+####################################################################
+pair_coeff * * tersoff BNC.tersoff NULL NULL B N # chemical
+Reading potential file BNC.tersoff with DATE: 2013-03-21
+pair_coeff * * ilp/graphene/hbn BNCH-old.ILP B N B N # long range
+pair_coeff 1 3 coul/shield 0.70
+pair_coeff 1 4 coul/shield 0.69498201415576216335
+pair_coeff 2 3 coul/shield 0.69498201415576216335
+pair_coeff 2 4 coul/shield 0.69
+####################################################################
+# Neighbor update settings
+neighbor 2.0 bin
+neigh_modify every 1
+neigh_modify delay 0
+neigh_modify check yes
+
+# calculate the COM
+variable adsxcom equal xcm(adsorbate,x)
+variable adsycom equal xcm(adsorbate,y)
+variable adszcom equal xcm(adsorbate,z)
+variable adsvxcom equal vcm(adsorbate,x)
+variable adsvycom equal vcm(adsorbate,y)
+variable adsvzcom equal vcm(adsorbate,z)
+
+#### Simulation settings ####
+timestep 0.001
+#velocity adsorbate create 300.0 12345
+fix subf membrane setforce 0.0 0.0 0.0
+fix thermostat all nve
+
+compute 0 all pair tersoff
+compute 1 all pair coul/shield ecoul
+compute 2 all pair ilp/graphene/hbn
+variable Tersoff equal c_0
+variable Ecoul equal c_1
+variable EILP equal c_2
+
+# Calculate the pair potential between the substrate and slider
+compute sldsub adsorbate group/group membrane
+variable Evdw equal c_sldsub
+
+############################
+
+# Output
+thermo 100
+thermo_style custom step etotal pe ke v_Evdw v_Tersoff v_EILP v_Ecoul temp v_adsxcom v_adsycom v_adszcom v_adsvxcom v_adsvycom v_adsvzcom f_subf[1] f_subf[2] f_subf[3]
+thermo_modify line one format float %.10f
+thermo_modify flush yes norm no lost warn #ignore
+
+#dump 1 all custom 1000 traj.lammpstrj id mol type xu yu zu
+#dump_modify 1 format line "%7d %3d %3d %15.10g %15.10g %15.10g" flush yes
+
+###### Run molecular dynamics ######
+run 1000
+Neighbor list info ...
+ update every 1 steps, delay 0 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 18
+ ghost atom cutoff = 18
+ binsize = 9, bins = 5 5 12
+ 6 neighbor lists, perpetual/occasional/extra = 5 1 0
+ (1) pair tersoff, perpetual, skip from (5)
+ attributes: full, newton on
+ pair build: skip
+ stencil: none
+ bin: none
+ (2) pair ilp/graphene/hbn, perpetual
+ attributes: full, newton on, ghost
+ pair build: full/bin/ghost
+ stencil: full/ghost/bin/3d
+ bin: standard
+ (3) pair coul/shield, perpetual, skip from (6)
+ attributes: half, newton on
+ pair build: skip
+ stencil: none
+ bin: none
+ (4) compute group/group, occasional, copy from (6)
+ attributes: half, newton on
+ pair build: copy
+ stencil: none
+ bin: none
+ (5) neighbor class addition, perpetual, copy from (2)
+ attributes: full, newton on
+ pair build: copy
+ stencil: none
+ bin: none
+ (6) neighbor class addition, perpetual, half/full from (5)
+ attributes: half, newton on
+ pair build: halffull/newton
+ stencil: none
+ bin: none
+Per MPI rank memory allocation (min/avg/max) = 30.63 | 30.63 | 30.64 Mbytes
+Step TotEng PotEng KinEng v_Evdw v_Tersoff v_EILP v_Ecoul Temp v_adsxcom v_adsycom v_adszcom v_adsvxcom v_adsvycom v_adsvzcom f_subf[1] f_subf[2] f_subf[3]
+ 0 -5114.6628078598 -5127.8586355055 13.1958276458 -75.3652234209 -5091.4120857465 -36.0831137829 -0.3634359761 75.1194741238 20.9113202537 20.6582215878 3.2895976612 -0.0495147937 -0.0552233516 -0.0166592619 -0.1742790202 -0.0884665936 -0.8010816801
+ 100 -5114.6620580583 -5127.6958349342 13.0337768758 -75.2249487778 -5091.2407919311 -36.0927601416 -0.3622828614 74.1969727889 20.9076129631 20.6534162972 3.2908118318 -0.0234802196 -0.0397832410 0.0332404745 -0.2430042439 -0.1598109185 -0.5351246275
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+Loop time of 53.3155 on 4 procs for 1000 steps with 1360 atoms
+
+Performance: 1.621 ns/day, 14.810 hours/ns, 18.756 timesteps/s
+97.6% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 49.475 | 50.978 | 52.988 | 18.0 | 95.62
+Bond | 0.00045061 | 0.00066602 | 0.00086665 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0.16491 | 2.1759 | 3.679 | 87.0 | 4.08
+Output | 0.11871 | 0.11882 | 0.11911 | 0.0 | 0.22
+Modify | 0.012956 | 0.013504 | 0.01387 | 0.3 | 0.03
+Other | | 0.02828 | | | 0.05
+
+Nlocal: 340 ave 346 max 336 min
+Histogram: 1 0 1 0 1 0 0 0 0 1
+Nghost: 4537.5 ave 4540 max 4534 min
+Histogram: 1 0 0 0 0 0 2 0 0 1
+Neighs: 62407 ave 62413 max 62402 min
+Histogram: 1 0 0 1 1 0 0 0 0 1
+FullNghs: 63347.5 ave 65585 max 61866 min
+Histogram: 1 1 0 1 0 0 0 0 0 1
+
+Total # of neighbors = 253926
+Ave neighs/atom = 186.71
+Ave special neighs/atom = 0
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:53
diff --git a/examples/USER/misc/kolmogorov_crespi_full/Bi_gr_AB_stack_2L_noH_300K.data b/examples/USER/misc/kolmogorov_crespi_full/Bi_gr_AB_stack_2L_noH_300K.data
new file mode 100644
index 0000000000000000000000000000000000000000..be918065496658880e2a4028354b979f7487870c
--- /dev/null
+++ b/examples/USER/misc/kolmogorov_crespi_full/Bi_gr_AB_stack_2L_noH_300K.data
@@ -0,0 +1,2739 @@
+LAMMPS data file via write_data, version 23 Oct 2017, timestep = 1000000
+
+1360 atoms
+2 atom types
+
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+Masses
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+1 12.0107
+2 12.0107
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diff --git a/examples/USER/misc/kolmogorov_crespi_full/CC.KC-full b/examples/USER/misc/kolmogorov_crespi_full/CC.KC-full
new file mode 120000
index 0000000000000000000000000000000000000000..6b829c2157f9ca444c76dc127b3666cb1c30e1e5
--- /dev/null
+++ b/examples/USER/misc/kolmogorov_crespi_full/CC.KC-full
@@ -0,0 +1 @@
+../../../../potentials/CC.KC-full
\ No newline at end of file
diff --git a/examples/USER/misc/kolmogorov_crespi_full/in.bilayer-graphene b/examples/USER/misc/kolmogorov_crespi_full/in.bilayer-graphene
new file mode 100644
index 0000000000000000000000000000000000000000..63ac92cb052040056eb5e6d38991abf738787056
--- /dev/null
+++ b/examples/USER/misc/kolmogorov_crespi_full/in.bilayer-graphene
@@ -0,0 +1,60 @@
+# Initialization
+units metal
+boundary p p p
+atom_style full
+processors * * 1 # domain decomposition over x and y
+
+# System and atom definition
+# we use 2 atom types so that inter- and intra-layer
+# interactions can be specified separately
+# read lammps data file
+read_data Bi_gr_AB_stack_2L_noH_300K.data
+mass 1 12.0107 # carbon mass (g/mole) | membrane
+mass 2 12.0107 # carbon mass (g/mole) | adsorbate
+# Separate atom groups
+group membrane type 1
+group adsorbate type 2
+
+######################## Potential defition ########################
+pair_style hybrid/overlay rebo kolmogorov/crespi/full 16.0
+####################################################################
+pair_coeff * * rebo CH.airebo NULL C # chemical
+pair_coeff * * kolmogorov/crespi/full CC.KC-full C C # long range
+####################################################################
+# Neighbor update settings
+neighbor 2.0 bin
+neigh_modify every 1
+neigh_modify delay 0
+neigh_modify check yes
+
+# calculate the COM
+variable adsxcom equal xcm(adsorbate,x)
+variable adsycom equal xcm(adsorbate,y)
+variable adszcom equal xcm(adsorbate,z)
+variable adsvxcom equal vcm(adsorbate,x)
+variable adsvycom equal vcm(adsorbate,y)
+variable adsvzcom equal vcm(adsorbate,z)
+
+#### Simulation settings ####
+timestep 0.001
+fix subf membrane setforce 0.0 0.0 0.0
+fix thermostat all nve
+
+compute 0 all pair rebo
+compute 1 all pair kolmogorov/crespi/full
+variable REBO equal c_0
+variable KC equal c_1
+
+############################
+
+# Output
+thermo 100
+thermo_style custom step etotal pe ke v_REBO v_KC temp v_adsxcom v_adsycom v_adszcom v_adsvxcom v_adsvycom v_adsvzcom
+thermo_modify line one format float %.10f
+thermo_modify flush yes norm no lost warn #ignore
+
+#dump 1 all custom 1000 traj.lammpstrj id mol type xu yu zu
+#dump_modify 1 format line "%7d %3d %3d %15.10g %15.10g %15.10g" flush yes
+
+###### Run molecular dynamics ######
+run 1000
diff --git a/examples/USER/misc/kolmogorov_crespi_full/log.16Mar18.bilayer-graphene.g++.1 b/examples/USER/misc/kolmogorov_crespi_full/log.16Mar18.bilayer-graphene.g++.1
new file mode 100644
index 0000000000000000000000000000000000000000..a06b3effdd6ec44e877c7d9c03238d9f47d7aac5
--- /dev/null
+++ b/examples/USER/misc/kolmogorov_crespi_full/log.16Mar18.bilayer-graphene.g++.1
@@ -0,0 +1,136 @@
+LAMMPS (8 Mar 2018)
+ using 1 OpenMP thread(s) per MPI task
+# Initialization
+units metal
+boundary p p p
+atom_style full
+processors * * 1 # domain decomposition over x and y
+
+# System and atom definition
+# we use 2 atom types so that inter- and intra-layer
+# interactions can be specified separately
+# read lammps data file
+read_data Bi_gr_AB_stack_2L_noH_300K.data
+ orthogonal box = (0 0 0) to (42.6 41.8117 100)
+ 1 by 1 by 1 MPI processor grid
+ reading atoms ...
+ 1360 atoms
+ reading velocities ...
+ 1360 velocities
+ 0 = max # of 1-2 neighbors
+ 0 = max # of 1-3 neighbors
+ 0 = max # of 1-4 neighbors
+ 1 = max # of special neighbors
+mass 1 12.0107 # carbon mass (g/mole) | membrane
+mass 2 12.0107 # carbon mass (g/mole) | adsorbate
+# Separate atom groups
+group membrane type 1
+680 atoms in group membrane
+group adsorbate type 2
+680 atoms in group adsorbate
+
+######################## Potential defition ########################
+pair_style hybrid/overlay rebo kolmogorov/crespi/full 16.0
+####################################################################
+pair_coeff * * rebo CH.airebo NULL C # chemical
+Reading potential file CH.airebo with DATE: 2011-10-25
+pair_coeff * * kolmogorov/crespi/full CC.KC-full C C # long range
+####################################################################
+# Neighbor update settings
+neighbor 2.0 bin
+neigh_modify every 1
+neigh_modify delay 0
+neigh_modify check yes
+
+# calculate the COM
+variable adsxcom equal xcm(adsorbate,x)
+variable adsycom equal xcm(adsorbate,y)
+variable adszcom equal xcm(adsorbate,z)
+variable adsvxcom equal vcm(adsorbate,x)
+variable adsvycom equal vcm(adsorbate,y)
+variable adsvzcom equal vcm(adsorbate,z)
+
+#### Simulation settings ####
+timestep 0.001
+fix subf membrane setforce 0.0 0.0 0.0
+fix thermostat all nve
+
+compute 0 all pair rebo
+compute 1 all pair kolmogorov/crespi/full
+variable REBO equal c_0
+variable KC equal c_1
+
+############################
+
+# Output
+thermo 100
+thermo_style custom step etotal pe ke v_REBO v_KC temp v_adsxcom v_adsycom v_adszcom v_adsvxcom v_adsvycom v_adsvzcom
+thermo_modify line one format float %.10f
+thermo_modify flush yes norm no lost warn #ignore
+
+#dump 1 all custom 1000 traj.lammpstrj id mol type xu yu zu
+#dump_modify 1 format line "%7d %3d %3d %15.10g %15.10g %15.10g" flush yes
+
+###### Run molecular dynamics ######
+run 1000
+Neighbor list info ...
+ update every 1 steps, delay 0 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 18
+ ghost atom cutoff = 18
+ binsize = 9, bins = 5 5 12
+ 2 neighbor lists, perpetual/occasional/extra = 2 0 0
+ (1) pair rebo, perpetual, skip from (2)
+ attributes: full, newton on, ghost
+ pair build: skip/ghost
+ stencil: none
+ bin: none
+ (2) pair kolmogorov/crespi/full, perpetual
+ attributes: full, newton on, ghost
+ pair build: full/bin/ghost
+ stencil: full/ghost/bin/3d
+ bin: standard
+Per MPI rank memory allocation (min/avg/max) = 16.96 | 16.96 | 16.96 Mbytes
+Step TotEng PotEng KinEng v_REBO v_KC Temp v_adsxcom v_adsycom v_adszcom v_adsvxcom v_adsvycom v_adsvzcom
+ 0 -5025.3867722725 -5040.0767391239 14.6899668514 -5011.2636297759 -28.8131093480 83.6251135127 22.0155657205 20.2812150219 3.4623630945 0.0282287195 0.0535565745 0.2193320108
+ 100 -5025.3962433293 -5041.3829775585 15.9867342292 -5012.5109377234 -28.8720398351 91.0071804888 22.0181858078 20.2867731676 3.4456714402 0.0241525932 0.0573807336 -0.5235069014
+ 200 -5025.3942568861 -5041.9638220670 16.5695651809 -5012.7804299195 -29.1833921475 94.3250439654 22.0203529515 20.2926376511 3.3740502908 0.0186420748 0.0595018114 -0.7867265577
+ 300 -5025.3919463074 -5040.9705419367 15.5785956293 -5012.0510295102 -28.9195124265 88.6837826830 22.0218424095 20.2984380400 3.3199036613 0.0106250874 0.0544668352 -0.1513745908
+ 400 -5025.3965376948 -5041.6929964127 16.2964587179 -5012.6418090677 -29.0511873450 92.7703393702 22.0224243957 20.3034636122 3.3515794172 0.0006844935 0.0458598502 0.6967704496
+ 500 -5025.4050172900 -5042.1712310053 16.7662137153 -5013.1850218645 -28.9862091408 95.4444989087 22.0220673443 20.3074634962 3.4286173278 -0.0078273439 0.0340764532 0.6845095066
+ 600 -5025.3985715734 -5041.2158947893 15.8173232159 -5012.4875319345 -28.7283628548 90.0427797270 22.0209262700 20.3103065099 3.4653840648 -0.0141442608 0.0229602847 0.0009001093
+ 700 -5025.3997561572 -5041.6276721306 16.2279159734 -5012.7093581188 -28.9183140118 92.3801482386 22.0191651506 20.3120184840 3.4291788224 -0.0208485646 0.0104216414 -0.6668311564
+ 800 -5025.3967603736 -5042.3401685987 16.9434082251 -5013.3044877099 -29.0356808888 96.4532085367 22.0167259920 20.3122737443 3.3535033285 -0.0279747378 -0.0060833621 -0.7003492925
+ 900 -5025.3984542801 -5042.2820667481 16.8836124680 -5013.4066841442 -28.8753826039 96.1128111061 22.0136711877 20.3107854823 3.3206430872 -0.0331979094 -0.0237440547 0.1335648638
+ 1000 -5025.3988185618 -5041.9160822433 16.5172636815 -5012.8147737982 -29.1013084450 94.0273088606 22.0102627032 20.3075977018 3.3736867454 -0.0340065996 -0.0390649991 0.7872380119
+Loop time of 156.142 on 1 procs for 1000 steps with 1360 atoms
+
+Performance: 0.553 ns/day, 43.373 hours/ns, 6.404 timesteps/s
+99.6% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 155.99 | 155.99 | 155.99 | 0.0 | 99.90
+Bond | 0.00075769 | 0.00075769 | 0.00075769 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0.084217 | 0.084217 | 0.084217 | 0.0 | 0.05
+Output | 0.0016122 | 0.0016122 | 0.0016122 | 0.0 | 0.00
+Modify | 0.034797 | 0.034797 | 0.034797 | 0.0 | 0.02
+Other | | 0.02838 | | | 0.02
+
+Nlocal: 1360 ave 1360 max 1360 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 7964 ave 7964 max 7964 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 265206 ave 265206 max 265206 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 265206
+Ave neighs/atom = 195.004
+Ave special neighs/atom = 0
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:02:36
diff --git a/examples/USER/misc/kolmogorov_crespi_full/log.16Mar18.bilayer-graphene.g++.4 b/examples/USER/misc/kolmogorov_crespi_full/log.16Mar18.bilayer-graphene.g++.4
new file mode 100644
index 0000000000000000000000000000000000000000..58322f9ce0792577e7c66a28183513d086526f3d
--- /dev/null
+++ b/examples/USER/misc/kolmogorov_crespi_full/log.16Mar18.bilayer-graphene.g++.4
@@ -0,0 +1,136 @@
+LAMMPS (8 Mar 2018)
+ using 1 OpenMP thread(s) per MPI task
+# Initialization
+units metal
+boundary p p p
+atom_style full
+processors * * 1 # domain decomposition over x and y
+
+# System and atom definition
+# we use 2 atom types so that inter- and intra-layer
+# interactions can be specified separately
+# read lammps data file
+read_data Bi_gr_AB_stack_2L_noH_300K.data
+ orthogonal box = (0 0 0) to (42.6 41.8117 100)
+ 2 by 2 by 1 MPI processor grid
+ reading atoms ...
+ 1360 atoms
+ reading velocities ...
+ 1360 velocities
+ 0 = max # of 1-2 neighbors
+ 0 = max # of 1-3 neighbors
+ 0 = max # of 1-4 neighbors
+ 1 = max # of special neighbors
+mass 1 12.0107 # carbon mass (g/mole) | membrane
+mass 2 12.0107 # carbon mass (g/mole) | adsorbate
+# Separate atom groups
+group membrane type 1
+680 atoms in group membrane
+group adsorbate type 2
+680 atoms in group adsorbate
+
+######################## Potential defition ########################
+pair_style hybrid/overlay rebo kolmogorov/crespi/full 16.0
+####################################################################
+pair_coeff * * rebo CH.airebo NULL C # chemical
+Reading potential file CH.airebo with DATE: 2011-10-25
+pair_coeff * * kolmogorov/crespi/full CC.KC-full C C # long range
+####################################################################
+# Neighbor update settings
+neighbor 2.0 bin
+neigh_modify every 1
+neigh_modify delay 0
+neigh_modify check yes
+
+# calculate the COM
+variable adsxcom equal xcm(adsorbate,x)
+variable adsycom equal xcm(adsorbate,y)
+variable adszcom equal xcm(adsorbate,z)
+variable adsvxcom equal vcm(adsorbate,x)
+variable adsvycom equal vcm(adsorbate,y)
+variable adsvzcom equal vcm(adsorbate,z)
+
+#### Simulation settings ####
+timestep 0.001
+fix subf membrane setforce 0.0 0.0 0.0
+fix thermostat all nve
+
+compute 0 all pair rebo
+compute 1 all pair kolmogorov/crespi/full
+variable REBO equal c_0
+variable KC equal c_1
+
+############################
+
+# Output
+thermo 100
+thermo_style custom step etotal pe ke v_REBO v_KC temp v_adsxcom v_adsycom v_adszcom v_adsvxcom v_adsvycom v_adsvzcom
+thermo_modify line one format float %.10f
+thermo_modify flush yes norm no lost warn #ignore
+
+#dump 1 all custom 1000 traj.lammpstrj id mol type xu yu zu
+#dump_modify 1 format line "%7d %3d %3d %15.10g %15.10g %15.10g" flush yes
+
+###### Run molecular dynamics ######
+run 1000
+Neighbor list info ...
+ update every 1 steps, delay 0 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 18
+ ghost atom cutoff = 18
+ binsize = 9, bins = 5 5 12
+ 2 neighbor lists, perpetual/occasional/extra = 2 0 0
+ (1) pair rebo, perpetual, skip from (2)
+ attributes: full, newton on, ghost
+ pair build: skip/ghost
+ stencil: none
+ bin: none
+ (2) pair kolmogorov/crespi/full, perpetual
+ attributes: full, newton on, ghost
+ pair build: full/bin/ghost
+ stencil: full/ghost/bin/3d
+ bin: standard
+Per MPI rank memory allocation (min/avg/max) = 11.13 | 11.13 | 11.13 Mbytes
+Step TotEng PotEng KinEng v_REBO v_KC Temp v_adsxcom v_adsycom v_adszcom v_adsvxcom v_adsvycom v_adsvzcom
+ 0 -5025.3867722725 -5040.0767391239 14.6899668514 -5011.2636297759 -28.8131093480 83.6251135127 22.0155657205 20.2812150219 3.4623630945 0.0282287195 0.0535565745 0.2193320108
+ 100 -5025.3962433293 -5041.3829775585 15.9867342292 -5012.5109377234 -28.8720398351 91.0071804888 22.0181858078 20.2867731676 3.4456714402 0.0241525932 0.0573807336 -0.5235069014
+ 200 -5025.3942568861 -5041.9638220670 16.5695651809 -5012.7804299195 -29.1833921475 94.3250439654 22.0203529515 20.2926376511 3.3740502908 0.0186420748 0.0595018114 -0.7867265577
+ 300 -5025.3919463074 -5040.9705419367 15.5785956293 -5012.0510295103 -28.9195124265 88.6837826830 22.0218424095 20.2984380400 3.3199036613 0.0106250874 0.0544668352 -0.1513745908
+ 400 -5025.3965376948 -5041.6929964127 16.2964587179 -5012.6418090677 -29.0511873450 92.7703393702 22.0224243957 20.3034636122 3.3515794172 0.0006844935 0.0458598502 0.6967704496
+ 500 -5025.4050172900 -5042.1712310053 16.7662137153 -5013.1850218645 -28.9862091408 95.4444989088 22.0220673443 20.3074634962 3.4286173278 -0.0078273439 0.0340764532 0.6845095066
+ 600 -5025.3985715734 -5041.2158947893 15.8173232159 -5012.4875319345 -28.7283628548 90.0427797270 22.0209262700 20.3103065099 3.4653840648 -0.0141442608 0.0229602847 0.0009001093
+ 700 -5025.3997561572 -5041.6276721306 16.2279159734 -5012.7093581188 -28.9183140118 92.3801482386 22.0191651506 20.3120184840 3.4291788224 -0.0208485646 0.0104216414 -0.6668311564
+ 800 -5025.3967603736 -5042.3401685987 16.9434082251 -5013.3044877099 -29.0356808888 96.4532085367 22.0167259920 20.3122737443 3.3535033285 -0.0279747378 -0.0060833621 -0.7003492925
+ 900 -5025.3984542801 -5042.2820667481 16.8836124680 -5013.4066841442 -28.8753826039 96.1128111061 22.0136711877 20.3107854823 3.3206430872 -0.0331979094 -0.0237440547 0.1335648638
+ 1000 -5025.3988185618 -5041.9160822433 16.5172636815 -5012.8147737983 -29.1013084450 94.0273088606 22.0102627032 20.3075977018 3.3736867454 -0.0340065996 -0.0390649991 0.7872380119
+Loop time of 42.5422 on 4 procs for 1000 steps with 1360 atoms
+
+Performance: 2.031 ns/day, 11.817 hours/ns, 23.506 timesteps/s
+98.9% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 39.928 | 40.992 | 42.377 | 15.8 | 96.36
+Bond | 0.0003643 | 0.00043392 | 0.00048113 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0.12253 | 1.5076 | 2.5698 | 82.1 | 3.54
+Output | 0.0012577 | 0.0013637 | 0.0016453 | 0.4 | 0.00
+Modify | 0.010833 | 0.012247 | 0.013317 | 0.9 | 0.03
+Other | | 0.02864 | | | 0.07
+
+Nlocal: 340 ave 344 max 334 min
+Histogram: 1 0 0 0 0 0 1 0 1 1
+Nghost: 4628 ave 4634 max 4624 min
+Histogram: 1 0 1 0 1 0 0 0 0 1
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 66301.5 ave 67860 max 63963 min
+Histogram: 1 0 0 0 0 0 1 0 1 1
+
+Total # of neighbors = 265206
+Ave neighs/atom = 195.004
+Ave special neighs/atom = 0
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:42
diff --git a/examples/USER/misc/kolmogorov_crespi_z/CC.KC b/examples/USER/misc/kolmogorov_crespi_z/CC.KC
new file mode 120000
index 0000000000000000000000000000000000000000..60708ac160a29aca54248370f656ab83e6e17d03
--- /dev/null
+++ b/examples/USER/misc/kolmogorov_crespi_z/CC.KC
@@ -0,0 +1 @@
+../../../../potentials/CC.KC
\ No newline at end of file
diff --git a/examples/USER/misc/kolmogorov_crespi_z/CH.airebo b/examples/USER/misc/kolmogorov_crespi_z/CH.airebo
new file mode 120000
index 0000000000000000000000000000000000000000..e43e44c133427fe8aa23a5592311e1a95dd30bd8
--- /dev/null
+++ b/examples/USER/misc/kolmogorov_crespi_z/CH.airebo
@@ -0,0 +1 @@
+../../../../potentials/CH.airebo
\ No newline at end of file
diff --git a/examples/USER/misc/kolmogorov_crespi/data.bilayer-graphene b/examples/USER/misc/kolmogorov_crespi_z/data.bilayer-graphene
similarity index 100%
rename from examples/USER/misc/kolmogorov_crespi/data.bilayer-graphene
rename to examples/USER/misc/kolmogorov_crespi_z/data.bilayer-graphene
diff --git a/examples/USER/misc/kolmogorov_crespi/data.graphene-adsorbant b/examples/USER/misc/kolmogorov_crespi_z/data.graphene-adsorbant
similarity index 100%
rename from examples/USER/misc/kolmogorov_crespi/data.graphene-adsorbant
rename to examples/USER/misc/kolmogorov_crespi_z/data.graphene-adsorbant
diff --git a/examples/USER/misc/kolmogorov_crespi/in.atom-diffusion b/examples/USER/misc/kolmogorov_crespi_z/in.atom-diffusion
similarity index 100%
rename from examples/USER/misc/kolmogorov_crespi/in.atom-diffusion
rename to examples/USER/misc/kolmogorov_crespi_z/in.atom-diffusion
diff --git a/examples/USER/misc/kolmogorov_crespi/in.bilayer-graphene b/examples/USER/misc/kolmogorov_crespi_z/in.bilayer-graphene
similarity index 100%
rename from examples/USER/misc/kolmogorov_crespi/in.bilayer-graphene
rename to examples/USER/misc/kolmogorov_crespi_z/in.bilayer-graphene
diff --git a/examples/USER/misc/kolmogorov_crespi/log.atom-diffusion b/examples/USER/misc/kolmogorov_crespi_z/log.16Mar18.atom-diffusion.g++.1
similarity index 91%
rename from examples/USER/misc/kolmogorov_crespi/log.atom-diffusion
rename to examples/USER/misc/kolmogorov_crespi_z/log.16Mar18.atom-diffusion.g++.1
index 5ed654221788e3dd5927a325df0e874f19f8fa47..a79617f7c4e9d1c79009ef60ea43e7c069a30fbf 100644
--- a/examples/USER/misc/kolmogorov_crespi/log.atom-diffusion
+++ b/examples/USER/misc/kolmogorov_crespi_z/log.16Mar18.atom-diffusion.g++.1
@@ -1,4 +1,5 @@
-LAMMPS (17 Nov 2016)
+LAMMPS (8 Mar 2018)
+ using 1 OpenMP thread(s) per MPI task
# Initialization
units metal
boundary p p p
@@ -51,13 +52,23 @@ thermo_modify line one format float %14.8f
###### Run molecular dynamics ######
run 10000
Neighbor list info ...
- 2 neighbor list requests
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 16
ghost atom cutoff = 16
- binsize = 8 -> bins = 3 3 7
-Memory usage per processor = 2.48399 Mbytes
+ binsize = 8, bins = 3 3 7
+ 2 neighbor lists, perpetual/occasional/extra = 2 0 0
+ (1) pair kolmogorov/crespi/z, perpetual, skip from (2)
+ attributes: half, newton on
+ pair build: skip
+ stencil: none
+ bin: none
+ (2) neighbor class addition, perpetual
+ attributes: half, newton on
+ pair build: half/bin/atomonly/newton
+ stencil: half/bin/3d/newton
+ bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3.206 | 3.206 | 3.206 Mbytes
Step Time TotEng PotEng Temp c_COM1[3] c_COM2[3]
0 0.00000000 -0.02562011 -0.02562011 0.00000000 0.00000000 3.30000000
100 0.01000000 -0.02562011 -0.02584808 0.01377831 0.00000000 3.30302413
@@ -160,20 +171,20 @@ Step Time TotEng PotEng Temp c_COM1[3] c_COM2[3]
9800 0.98000000 -0.02562012 -0.05705439 1.89989139 0.00000000 3.27725394
9900 0.99000000 -0.02562012 -0.05592079 1.83137685 0.00000000 3.25026233
10000 1.00000000 -0.02562012 -0.05404919 1.71825669 0.00000000 3.22110695
-Loop time of 0.381846 on 1 procs for 10000 steps with 129 atoms
+Loop time of 0.34689 on 1 procs for 10000 steps with 129 atoms
-Performance: 226.269 ns/day, 0.106 hours/ns, 26188.568 timesteps/s
-131.8% CPU use with 1 MPI tasks x no OpenMP threads
+Performance: 249.070 ns/day, 0.096 hours/ns, 28827.585 timesteps/s
+99.5% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.30936 | 0.30936 | 0.30936 | 0.0 | 81.02
-Neigh | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.04
-Comm | 0.051287 | 0.051287 | 0.051287 | 0.0 | 13.43
-Output | 0.00181 | 0.00181 | 0.00181 | 0.0 | 0.47
-Modify | 0.005645 | 0.005645 | 0.005645 | 0.0 | 1.48
-Other | | 0.01361 | | | 3.56
+Pair | 0.2028 | 0.2028 | 0.2028 | 0.0 | 58.46
+Neigh | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.06
+Comm | 0.10656 | 0.10656 | 0.10656 | 0.0 | 30.72
+Output | 0.0015109 | 0.0015109 | 0.0015109 | 0.0 | 0.44
+Modify | 0.011605 | 0.011605 | 0.011605 | 0.0 | 3.35
+Other | | 0.0242 | | | 6.98
Nlocal: 129 ave 129 max 129 min
Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/USER/misc/kolmogorov_crespi_z/log.16Mar18.atom-diffusion.g++.4 b/examples/USER/misc/kolmogorov_crespi_z/log.16Mar18.atom-diffusion.g++.4
new file mode 100644
index 0000000000000000000000000000000000000000..6941777790712e40e02f11e2913f20fa5026c394
--- /dev/null
+++ b/examples/USER/misc/kolmogorov_crespi_z/log.16Mar18.atom-diffusion.g++.4
@@ -0,0 +1,200 @@
+LAMMPS (8 Mar 2018)
+ using 1 OpenMP thread(s) per MPI task
+# Initialization
+units metal
+boundary p p p
+atom_style atomic
+processors * * 1 # domain decomposition over x and y
+
+# System and atom definition
+# we use 2 atom types so that inter- and intra-layer
+# interactions can be specified separately
+read_data data.graphene-adsorbant # read lammps data file
+ orthogonal box = (0 0 -10) to (17.04 19.6761 40)
+ 2 by 2 by 1 MPI processor grid
+ reading atoms ...
+ 129 atoms
+mass 1 12.0107 # carbon mass (g/mole) | membrane
+mass 2 12.0107 # carbon mass (g/mole) | adsorbate
+# Neighbor update settings
+neighbor 2.0 bin
+neigh_modify every 1
+neigh_modify delay 0
+neigh_modify check yes
+# Separate atom groups
+group membrane type 1
+128 atoms in group membrane
+group adsorbant type 2
+1 atoms in group adsorbant
+
+######################## Potential defition ########################
+pair_style hybrid/overlay kolmogorov/crespi/z 14.0
+####################################################################
+pair_coeff * * none
+pair_coeff 1 2 kolmogorov/crespi/z CC.KC C C # long-range
+####################################################################
+
+#### Simulation settings ####
+timestep 0.0001
+fix thermostat adsorbant nve
+fix rigid_membrane membrane setforce 0 0 0
+compute COM1 membrane com
+compute COM2 adsorbant com
+############################
+
+# Output
+#dump 1 all xyz 100 trajec.xyz
+#dump_modify 1 format line "%s %12.6f %12.6f %12.6f" element "C" "C"
+thermo 100
+thermo_style custom step time etotal pe temp c_COM1[3] c_COM2[3] # spcpu
+thermo_modify line one format float %14.8f
+
+###### Run molecular dynamics ######
+run 10000
+Neighbor list info ...
+ update every 1 steps, delay 0 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 16
+ ghost atom cutoff = 16
+ binsize = 8, bins = 3 3 7
+ 2 neighbor lists, perpetual/occasional/extra = 2 0 0
+ (1) pair kolmogorov/crespi/z, perpetual, skip from (2)
+ attributes: half, newton on
+ pair build: skip
+ stencil: none
+ bin: none
+ (2) neighbor class addition, perpetual
+ attributes: half, newton on
+ pair build: half/bin/atomonly/newton
+ stencil: half/bin/3d/newton
+ bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3.167 | 3.167 | 3.168 Mbytes
+Step Time TotEng PotEng Temp c_COM1[3] c_COM2[3]
+ 0 0.00000000 -0.02562011 -0.02562011 0.00000000 0.00000000 3.30000000
+ 100 0.01000000 -0.02562011 -0.02584808 0.01377831 0.00000000 3.30302413
+ 200 0.02000000 -0.02562011 -0.02650010 0.05318658 0.00000000 3.31198892
+ 300 0.03000000 -0.02562011 -0.02748822 0.11290898 0.00000000 3.32658305
+ 400 0.04000000 -0.02562011 -0.02868854 0.18545625 0.00000000 3.34632324
+ 500 0.05000000 -0.02562011 -0.02996656 0.26269978 0.00000000 3.37059992
+ 600 0.06000000 -0.02562011 -0.03120006 0.33725276 0.00000000 3.39872815
+ 700 0.07000000 -0.02562011 -0.03229421 0.40338328 0.00000000 3.42999603
+ 800 0.08000000 -0.02562011 -0.03318758 0.45737874 0.00000000 3.46370507
+ 900 0.09000000 -0.02562011 -0.03385069 0.49745690 0.00000000 3.49919977
+ 1000 0.10000000 -0.02562011 -0.03428002 0.52340564 0.00000000 3.53588638
+ 1100 0.11000000 -0.02562011 -0.03449041 0.53612164 0.00000000 3.57324216
+ 1200 0.12000000 -0.02562011 -0.03450775 0.53717016 0.00000000 3.61081749
+ 1300 0.13000000 -0.02562011 -0.03436312 0.52842859 0.00000000 3.64823296
+ 1400 0.14000000 -0.02562011 -0.03408851 0.51183115 0.00000000 3.68517357
+ 1500 0.15000000 -0.02562011 -0.03371417 0.48920613 0.00000000 3.72138134
+ 1600 0.16000000 -0.02562011 -0.03326714 0.46218758 0.00000000 3.75664759
+ 1700 0.17000000 -0.02562011 -0.03277063 0.43217815 0.00000000 3.79080541
+ 1800 0.18000000 -0.02562011 -0.03224395 0.40034589 0.00000000 3.82372274
+ 1900 0.19000000 -0.02562011 -0.03170282 0.36763982 0.00000000 3.85529629
+ 2000 0.20000000 -0.02562011 -0.03115972 0.33481494 0.00000000 3.88544626
+ 2100 0.21000000 -0.02562011 -0.03062440 0.30246010 0.00000000 3.91411185
+ 2200 0.22000000 -0.02562011 -0.03010433 0.27102702 0.00000000 3.94124749
+ 2300 0.23000000 -0.02562011 -0.02960514 0.24085558 0.00000000 3.96681976
+ 2400 0.24000000 -0.02562011 -0.02913096 0.21219623 0.00000000 3.99080483
+ 2500 0.25000000 -0.02562011 -0.02868478 0.18522907 0.00000000 4.01318637
+ 2600 0.26000000 -0.02562011 -0.02826867 0.16007955 0.00000000 4.03395384
+ 2700 0.27000000 -0.02562011 -0.02788403 0.13683143 0.00000000 4.05310113
+ 2800 0.28000000 -0.02562011 -0.02753171 0.11553708 0.00000000 4.07062542
+ 2900 0.29000000 -0.02562011 -0.02721220 0.09622581 0.00000000 4.08652629
+ 3000 0.30000000 -0.02562011 -0.02692571 0.07891041 0.00000000 4.10080498
+ 3100 0.31000000 -0.02562011 -0.02667226 0.06359229 0.00000000 4.11346382
+ 3200 0.32000000 -0.02562011 -0.02645177 0.05026555 0.00000000 4.12450573
+ 3300 0.33000000 -0.02562011 -0.02626406 0.03892009 0.00000000 4.13393390
+ 3400 0.34000000 -0.02562011 -0.02610893 0.02954399 0.00000000 4.14175142
+ 3500 0.35000000 -0.02562011 -0.02598618 0.02212545 0.00000000 4.14796110
+ 3600 0.36000000 -0.02562011 -0.02589566 0.01665409 0.00000000 4.15256529
+ 3700 0.37000000 -0.02562011 -0.02583722 0.01312208 0.00000000 4.15556569
+ 3800 0.38000000 -0.02562011 -0.02581079 0.01152492 0.00000000 4.15696329
+ 3900 0.39000000 -0.02562011 -0.02581636 0.01186148 0.00000000 4.15675830
+ 4000 0.40000000 -0.02562011 -0.02585398 0.01413478 0.00000000 4.15495012
+ 4100 0.41000000 -0.02562011 -0.02592375 0.01835185 0.00000000 4.15153731
+ 4200 0.42000000 -0.02562011 -0.02602587 0.02452390 0.00000000 4.14651764
+ 4300 0.43000000 -0.02562011 -0.02616057 0.03266513 0.00000000 4.13988811
+ 4400 0.44000000 -0.02562011 -0.02632813 0.04279292 0.00000000 4.13164506
+ 4500 0.45000000 -0.02562011 -0.02652889 0.05492664 0.00000000 4.12178432
+ 4600 0.46000000 -0.02562011 -0.02676317 0.06908643 0.00000000 4.11030130
+ 4700 0.47000000 -0.02562011 -0.02703129 0.08529164 0.00000000 4.09719124
+ 4800 0.48000000 -0.02562011 -0.02733352 0.10355859 0.00000000 4.08244950
+ 4900 0.49000000 -0.02562011 -0.02767004 0.12389788 0.00000000 4.06607186
+ 5000 0.50000000 -0.02562011 -0.02804086 0.14631034 0.00000000 4.04805502
+ 5100 0.51000000 -0.02562011 -0.02844575 0.17078211 0.00000000 4.02839708
+ 5200 0.52000000 -0.02562011 -0.02888415 0.19727899 0.00000000 4.00709829
+ 5300 0.53000000 -0.02562011 -0.02935502 0.22573844 0.00000000 3.98416189
+ 5400 0.54000000 -0.02562011 -0.02985670 0.25605986 0.00000000 3.95959511
+ 5500 0.55000000 -0.02562011 -0.03038669 0.28809268 0.00000000 3.93341053
+ 5600 0.56000000 -0.02562011 -0.03094143 0.32162137 0.00000000 3.90562766
+ 5700 0.57000000 -0.02562011 -0.03151597 0.35634628 0.00000000 3.87627492
+ 5800 0.58000000 -0.02562011 -0.03210361 0.39186361 0.00000000 3.84539210
+ 5900 0.59000000 -0.02562011 -0.03269556 0.42764084 0.00000000 3.81303330
+ 6000 0.60000000 -0.02562011 -0.03328042 0.46299030 0.00000000 3.77927044
+ 6100 0.61000000 -0.02562011 -0.03384380 0.49704060 0.00000000 3.74419758
+ 6200 0.62000000 -0.02562011 -0.03436783 0.52871353 0.00000000 3.70793588
+ 6300 0.63000000 -0.02562011 -0.03483104 0.55670974 0.00000000 3.67063945
+ 6400 0.64000000 -0.02562011 -0.03520832 0.57951248 0.00000000 3.63250187
+ 6500 0.65000000 -0.02562011 -0.03547159 0.59542438 0.00000000 3.59376331
+ 6600 0.66000000 -0.02562011 -0.03559125 0.60265655 0.00000000 3.55471782
+ 6700 0.67000000 -0.02562011 -0.03553879 0.59948637 0.00000000 3.51572023
+ 6800 0.68000000 -0.02562011 -0.03529110 0.58451568 0.00000000 3.47719153
+ 6900 0.69000000 -0.02562011 -0.03483635 0.55703035 0.00000000 3.43962129
+ 7000 0.70000000 -0.02562011 -0.03418150 0.51745146 0.00000000 3.40356509
+ 7100 0.71000000 -0.02562011 -0.03336032 0.46781889 0.00000000 3.36963482
+ 7200 0.72000000 -0.02562011 -0.03243997 0.41219328 0.00000000 3.33847933
+ 7300 0.73000000 -0.02562011 -0.03152342 0.35679665 0.00000000 3.31075400
+ 7400 0.74000000 -0.02562011 -0.03074422 0.30970201 0.00000000 3.28707906
+ 7500 0.75000000 -0.02562011 -0.03025182 0.27994115 0.00000000 3.26798907
+ 7600 0.76000000 -0.02562011 -0.03018799 0.27608346 0.00000000 3.25387900
+ 7700 0.77000000 -0.02562011 -0.03065928 0.30456818 0.00000000 3.24495492
+ 7800 0.78000000 -0.02562011 -0.03171321 0.36826788 0.00000000 3.24119821
+ 7900 0.79000000 -0.02562011 -0.03332635 0.46576624 0.00000000 3.24235091
+ 8000 0.80000000 -0.02562011 -0.03540847 0.59160963 0.00000000 3.24792582
+ 8100 0.81000000 -0.02562011 -0.03782107 0.73742737 0.00000000 3.25723999
+ 8200 0.82000000 -0.02562011 -0.04040358 0.89351498 0.00000000 3.26946524
+ 8300 0.83000000 -0.02562011 -0.04299943 1.05040805 0.00000000 3.28368734
+ 8400 0.84000000 -0.02562011 -0.04547588 1.20008497 0.00000000 3.29896495
+ 8500 0.85000000 -0.02562011 -0.04773539 1.33664998 0.00000000 3.31438148
+ 8600 0.86000000 -0.02562011 -0.04971913 1.45654768 0.00000000 3.32908572
+ 8700 0.87000000 -0.02562011 -0.05140498 1.55844058 0.00000000 3.34231951
+ 8800 0.88000000 -0.02562011 -0.05280154 1.64284923 0.00000000 3.35343297
+ 8900 0.89000000 -0.02562011 -0.05394019 1.71166905 0.00000000 3.36188901
+ 9000 0.90000000 -0.02562011 -0.05486563 1.76760281 0.00000000 3.36725955
+ 9100 0.91000000 -0.02562011 -0.05562624 1.81357448 0.00000000 3.36921674
+ 9200 0.92000000 -0.02562011 -0.05626439 1.85214388 0.00000000 3.36752214
+ 9300 0.93000000 -0.02562011 -0.05680723 1.88495335 0.00000000 3.36201704
+ 9400 0.94000000 -0.02562011 -0.05725852 1.91222952 0.00000000 3.35261669
+ 9500 0.95000000 -0.02562011 -0.05759110 1.93233038 0.00000000 3.33931122
+ 9600 0.96000000 -0.02562011 -0.05774152 1.94142215 0.00000000 3.32217490
+ 9700 0.97000000 -0.02562011 -0.05760814 1.93336063 0.00000000 3.30138553
+ 9800 0.98000000 -0.02562012 -0.05705439 1.89989139 0.00000000 3.27725394
+ 9900 0.99000000 -0.02562012 -0.05592079 1.83137685 0.00000000 3.25026233
+ 10000 1.00000000 -0.02562012 -0.05404919 1.71825669 0.00000000 3.22110695
+Loop time of 0.524797 on 4 procs for 10000 steps with 129 atoms
+
+Performance: 164.635 ns/day, 0.146 hours/ns, 19054.971 timesteps/s
+97.4% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0.043099 | 0.060851 | 0.10153 | 9.7 | 11.60
+Neigh | 6.2704e-05 | 6.628e-05 | 6.8188e-05 | 0.0 | 0.01
+Comm | 0.35059 | 0.39384 | 0.41232 | 4.0 | 75.05
+Output | 0.0028515 | 0.0031345 | 0.0037408 | 0.6 | 0.60
+Modify | 0.0063083 | 0.0065277 | 0.0066838 | 0.2 | 1.24
+Other | | 0.06038 | | | 11.50
+
+Nlocal: 32.25 ave 33 max 32 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 1305.75 ave 1306 max 1305 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 72.5 ave 144 max 43 min
+Histogram: 2 1 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 290
+Ave neighs/atom = 2.24806
+Neighbor list builds = 1
+Dangerous builds = 0
+Total wall time: 0:00:00
diff --git a/examples/USER/misc/kolmogorov_crespi_z/log.16Mar18.bilayer-graphene.g++.1 b/examples/USER/misc/kolmogorov_crespi_z/log.16Mar18.bilayer-graphene.g++.1
new file mode 100644
index 0000000000000000000000000000000000000000..3ba8bfd5df9445a332f24004793d37cde70edf3f
--- /dev/null
+++ b/examples/USER/misc/kolmogorov_crespi_z/log.16Mar18.bilayer-graphene.g++.1
@@ -0,0 +1,208 @@
+LAMMPS (8 Mar 2018)
+ using 1 OpenMP thread(s) per MPI task
+# Initialization
+units metal
+boundary p p p
+atom_style atomic
+processors * * 1 # domain decomposition over x and y
+
+# System and atom definition
+# we use 2 atom types so that inter- and intra-layer
+# interactions can be specified separately
+read_data data.bilayer-graphene # read lammps data file
+ orthogonal box = (0 0 -20) to (17.04 19.6761 40)
+ 1 by 1 by 1 MPI processor grid
+ reading atoms ...
+ 256 atoms
+mass 1 12.0107 # carbon mass (g/mole) | membrane
+mass 2 12.0107 # carbon mass (g/mole) | adsorbate
+# Neighbor update settings
+neighbor 2.0 bin
+neigh_modify every 1
+neigh_modify delay 0
+neigh_modify check yes
+# Separate atom groups
+group membrane type 1
+128 atoms in group membrane
+group adsorbant type 2
+128 atoms in group adsorbant
+
+######################## Potential defition ########################
+pair_style hybrid/overlay rebo kolmogorov/crespi/z 14.0
+####################################################################
+pair_coeff * * rebo CH.airebo C C # chemical
+Reading potential file CH.airebo with DATE: 2011-10-25
+pair_coeff 1 2 kolmogorov/crespi/z CC.KC C C # long-range
+####################################################################
+
+#### Simulation settings ####
+timestep 0.0001
+velocity all create 300.0 12345
+fix thermostat all nve
+compute COM1 membrane com
+compute COM2 adsorbant com
+############################
+
+# Output
+#dump 1 all xyz 100 trajec.xyz
+#dump_modify 1 format line "%s %12.6f %12.6f %12.6f" element "C" "C"
+thermo 10
+thermo_style custom step time etotal pe temp c_COM1[3] c_COM2[3] # spcpu
+thermo_modify line one format float %14.8f
+
+###### Run molecular dynamics ######
+run 1000
+Neighbor list info ...
+ update every 1 steps, delay 0 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 16
+ ghost atom cutoff = 16
+ binsize = 8, bins = 3 3 8
+ 3 neighbor lists, perpetual/occasional/extra = 3 0 0
+ (1) pair rebo, perpetual
+ attributes: full, newton on, ghost
+ pair build: full/bin/ghost
+ stencil: full/ghost/bin/3d
+ bin: standard
+ (2) pair kolmogorov/crespi/z, perpetual, skip from (3)
+ attributes: half, newton on
+ pair build: skip
+ stencil: none
+ bin: none
+ (3) neighbor class addition, perpetual
+ attributes: half, newton on
+ pair build: half/bin/atomonly/newton
+ stencil: half/bin/3d/newton
+ bin: standard
+Per MPI rank memory allocation (min/avg/max) = 4.998 | 4.998 | 4.998 Mbytes
+Step Time TotEng PotEng Temp c_COM1[3] c_COM2[3]
+ 0 0.00000000 -1888.67041214 -1898.55881323 300.00000000 0.00000000 3.30000000
+ 10 0.00100000 -1888.67037221 -1898.21029897 289.42778520 -0.00020126 3.30020126
+ 20 0.00200000 -1888.67021541 -1897.22943612 259.67456089 -0.00041357 3.30041357
+ 30 0.00300000 -1888.66999308 -1895.86681311 218.34126559 -0.00063673 3.30063673
+ 40 0.00400000 -1888.66978354 -1894.47163830 176.02000692 -0.00087055 3.30087055
+ 50 0.00500000 -1888.66966068 -1893.37123377 142.63902862 -0.00111486 3.30111486
+ 60 0.00600000 -1888.66966132 -1892.75822749 124.04127205 -0.00136952 3.30136952
+ 70 0.00700000 -1888.66976974 -1892.63445751 120.28297808 -0.00163441 3.30163441
+ 80 0.00800000 -1888.66992867 -1892.83467462 126.35245792 -0.00190946 3.30190946
+ 90 0.00900000 -1888.67006868 -1893.11387069 134.81862145 -0.00219458 3.30219458
+ 100 0.01000000 -1888.67013621 -1893.25481851 139.09272853 -0.00248973 3.30248973
+ 110 0.01100000 -1888.67011201 -1893.15155790 135.96068294 -0.00279489 3.30279489
+ 120 0.01200000 -1888.67001496 -1892.84002960 126.51230266 -0.00311004 3.30311004
+ 130 0.01300000 -1888.66988997 -1892.47004238 115.29120968 -0.00343519 3.30343519
+ 140 0.01400000 -1888.66979230 -1892.23503116 108.16426723 -0.00377038 3.30377038
+ 150 0.01500000 -1888.66976478 -1892.28630583 109.72070257 -0.00411562 3.30411562
+ 160 0.01600000 -1888.66982054 -1892.66640611 121.25071190 -0.00447099 3.30447099
+ 170 0.01700000 -1888.66993790 -1893.28862637 140.12442721 -0.00483654 3.30483654
+ 180 0.01800000 -1888.67007017 -1893.97029258 160.80119589 -0.00521235 3.30521235
+ 190 0.01900000 -1888.67016712 -1894.50458787 177.00801243 -0.00559851 3.30559851
+ 200 0.02000000 -1888.67019459 -1894.73890106 184.11590729 -0.00599512 3.30599512
+ 210 0.02100000 -1888.67014420 -1894.62906014 180.78501932 -0.00640230 3.30640230
+ 220 0.02200000 -1888.67003680 -1894.25249103 169.36370738 -0.00682016 3.30682016
+ 230 0.02300000 -1888.66991386 -1893.77601613 154.91186767 -0.00724883 3.30724883
+ 240 0.02400000 -1888.66982525 -1893.38995084 143.20188490 -0.00768845 3.30768845
+ 250 0.02500000 -1888.66980630 -1893.23138936 138.39193056 -0.00813913 3.30813913
+ 260 0.02600000 -1888.66986130 -1893.32993923 141.38012476 -0.00860097 3.30860097
+ 270 0.02700000 -1888.66996305 -1893.60070606 149.59171763 -0.00907408 3.30907408
+ 280 0.02800000 -1888.67006686 -1893.88587226 158.24010433 -0.00955849 3.30955849
+ 290 0.02900000 -1888.67012981 -1894.02402669 162.42960292 -0.01005424 3.31005424
+ 300 0.03000000 -1888.67012722 -1893.91715234 159.18726627 -0.01056129 3.31056129
+ 310 0.03100000 -1888.67005731 -1893.57037242 148.66857852 -0.01107957 3.31107957
+ 320 0.03200000 -1888.66994573 -1893.09358619 134.20694883 -0.01160898 3.31160898
+ 330 0.03300000 -1888.66983589 -1892.66132663 121.09614207 -0.01214935 3.31214935
+ 340 0.03400000 -1888.66977410 -1892.44446345 114.51869676 -0.01270046 3.31270046
+ 350 0.03500000 -1888.66978826 -1892.53901235 117.38674604 -0.01326207 3.31326207
+ 360 0.03600000 -1888.66987439 -1892.92337288 129.04508371 -0.01383390 3.31383390
+ 370 0.03700000 -1888.66999800 -1893.46445570 145.45701555 -0.01441561 3.31441561
+ 380 0.03800000 -1888.67010960 -1893.97065516 160.81100020 -0.01500688 3.31500688
+ 390 0.03900000 -1888.67016540 -1894.26835818 169.84119247 -0.01560734 3.31560734
+ 400 0.04000000 -1888.67014667 -1894.26967975 169.88185546 -0.01621664 3.31621664
+ 410 0.04100000 -1888.67006166 -1894.00321069 161.80014280 -0.01683442 3.31683442
+ 420 0.04200000 -1888.66994367 -1893.60086324 149.59707418 -0.01746033 3.31746033
+ 430 0.04300000 -1888.66984058 -1893.24559841 138.82197275 -0.01809405 3.31809405
+ 440 0.04400000 -1888.66979399 -1893.09727874 134.32357877 -0.01873527 3.31873527
+ 450 0.04500000 -1888.66982139 -1893.22837442 138.30000378 -0.01938373 3.31938373
+ 460 0.04600000 -1888.66990972 -1893.59670383 149.47191354 -0.02003918 3.32003918
+ 470 0.04700000 -1888.67002173 -1894.06542598 163.68887743 -0.02070143 3.32070143
+ 480 0.04800000 -1888.67011389 -1894.46010842 175.66018439 -0.02137030 3.32137030
+ 490 0.04900000 -1888.67015175 -1894.63688098 181.02206322 -0.02204565 3.32204565
+ 500 0.05000000 -1888.67012158 -1894.53632221 177.97216882 -0.02272740 3.32272740
+ 510 0.05100000 -1888.67003762 -1894.20444731 167.90610436 -0.02341547 3.32341547
+ 520 0.05200000 -1888.66993151 -1893.77231066 154.79891353 -0.02410981 3.32410981
+ 530 0.05300000 -1888.66984505 -1893.40525927 143.66572038 -0.02481040 3.32481040
+ 540 0.05400000 -1888.66981408 -1893.23762083 138.58074854 -0.02551724 3.32551724
+ 550 0.05500000 -1888.66985005 -1893.31793594 141.01630317 -0.02623032 3.32623032
+ 560 0.05600000 -1888.66993737 -1893.59069013 149.28862751 -0.02694963 3.32694963
+ 570 0.05700000 -1888.67003852 -1893.92089571 159.30352588 -0.02767517 3.32767517
+ 580 0.05800000 -1888.67011322 -1894.15124753 166.28980524 -0.02840691 3.32840691
+ 590 0.05900000 -1888.67013192 -1894.16548041 166.72104345 -0.02914478 3.32914478
+ 600 0.06000000 -1888.67008713 -1893.93443318 159.71275856 -0.02988871 3.32988871
+ 610 0.06100000 -1888.66999438 -1893.52841656 147.39760646 -0.03063856 3.33063856
+ 620 0.06200000 -1888.66988809 -1893.09235021 134.17119963 -0.03139416 3.33139416
+ 630 0.06300000 -1888.66980996 -1892.79172016 125.05288240 -0.03215531 3.33215531
+ 640 0.06400000 -1888.66979261 -1892.74755390 123.71346730 -0.03292176 3.33292176
+ 650 0.06500000 -1888.66984332 -1892.98665459 130.96590324 -0.03369323 3.33369323
+ 660 0.06600000 -1888.66994245 -1893.42999868 144.41332389 -0.03446937 3.33446937
+ 670 0.06700000 -1888.67005233 -1893.92310681 159.37018806 -0.03524986 3.33524986
+ 680 0.06800000 -1888.67013309 -1894.29451581 170.63575808 -0.03603430 3.33603430
+ 690 0.06900000 -1888.67015452 -1894.41878117 174.40514192 -0.03682229 3.33682229
+ 700 0.07000000 -1888.67010897 -1894.26288036 169.67671530 -0.03761343 3.33761343
+ 710 0.07100000 -1888.67001367 -1893.89812904 158.61357114 -0.03840729 3.33840729
+ 720 0.07200000 -1888.66990378 -1893.47348746 145.73388454 -0.03920344 3.33920344
+ 730 0.07300000 -1888.66982212 -1893.15984839 136.22099960 -0.04000148 3.34000148
+ 740 0.07400000 -1888.66980109 -1893.08373746 133.91254029 -0.04080098 3.34080098
+ 750 0.07500000 -1888.66984794 -1893.27755511 139.79127024 -0.04160156 3.34160156
+ 760 0.07600000 -1888.66994215 -1893.66837365 151.64528967 -0.04240282 3.34240282
+ 770 0.07700000 -1888.67004554 -1894.10941206 165.02263027 -0.04320441 3.34320441
+ 780 0.07800000 -1888.67011702 -1894.43947545 175.03411436 -0.04400599 3.34400599
+ 790 0.07900000 -1888.67013297 -1894.54590471 178.26254255 -0.04480726 3.34480726
+ 800 0.08000000 -1888.67008751 -1894.40384142 173.95392406 -0.04560792 3.34560792
+ 810 0.08100000 -1888.66999923 -1894.08389003 164.24973321 -0.04640773 3.34640773
+ 820 0.08200000 -1888.66990447 -1893.72313979 153.30795965 -0.04720647 3.34720647
+ 830 0.08300000 -1888.66984367 -1893.46839190 145.58111626 -0.04800393 3.34800393
+ 840 0.08400000 -1888.66984156 -1893.41412536 143.93481093 -0.04879995 3.34879995
+ 850 0.08500000 -1888.66989670 -1893.56426154 148.48805553 -0.04959439 3.34959439
+ 860 0.08600000 -1888.66998222 -1893.83463719 156.68827294 -0.05038713 3.35038713
+ 870 0.08700000 -1888.67006171 -1894.09325045 164.53181920 -0.05117805 3.35117805
+ 880 0.08800000 -1888.67010273 -1894.21712661 168.28880100 -0.05196706 3.35196706
+ 890 0.08900000 -1888.67008993 -1894.14263950 166.02935656 -0.05275408 3.35275408
+ 900 0.09000000 -1888.67002891 -1893.89014571 158.37090587 -0.05353904 3.35353904
+ 910 0.09100000 -1888.66994326 -1893.55535709 148.21649469 -0.05432186 3.35432186
+ 920 0.09200000 -1888.66986526 -1893.27257949 139.63979178 -0.05510247 3.35510247
+ 930 0.09300000 -1888.66982730 -1893.16330891 136.32582949 -0.05588078 3.35588078
+ 940 0.09400000 -1888.66984631 -1893.28643285 140.06065785 -0.05665670 3.35665670
+ 950 0.09500000 -1888.66991503 -1893.61245342 149.94957268 -0.05743015 3.35743015
+ 960 0.09600000 -1888.67000691 -1894.03423922 162.74316516 -0.05820101 3.35820101
+ 970 0.09700000 -1888.67008649 -1894.40848025 174.09469037 -0.05896915 3.35896915
+ 980 0.09800000 -1888.67012436 -1894.61056767 180.22458605 -0.05973444 3.35973444
+ 990 0.09900000 -1888.67010608 -1894.58107659 179.33042338 -0.06049672 3.36049672
+ 1000 0.10000000 -1888.67003981 -1894.34773305 172.25312330 -0.06125581 3.36125581
+Loop time of 3.90147 on 1 procs for 1000 steps with 256 atoms
+
+Performance: 2.215 ns/day, 10.837 hours/ns, 256.314 timesteps/s
+99.4% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 3.8786 | 3.8786 | 3.8786 | 0.0 | 99.41
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0.010816 | 0.010816 | 0.010816 | 0.0 | 0.28
+Output | 0.002461 | 0.002461 | 0.002461 | 0.0 | 0.06
+Modify | 0.0051703 | 0.0051703 | 0.0051703 | 0.0 | 0.13
+Other | | 0.004447 | | | 0.11
+
+Nlocal: 256 ave 256 max 256 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 1721 ave 1721 max 1721 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 37312 ave 37312 max 37312 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 94592 ave 94592 max 94592 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 94592
+Ave neighs/atom = 369.5
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:03
diff --git a/examples/USER/misc/kolmogorov_crespi/log.bilayer-graphene b/examples/USER/misc/kolmogorov_crespi_z/log.16Mar18.bilayer-graphene.g++.4
similarity index 91%
rename from examples/USER/misc/kolmogorov_crespi/log.bilayer-graphene
rename to examples/USER/misc/kolmogorov_crespi_z/log.16Mar18.bilayer-graphene.g++.4
index 3a5f1236339fb8be9978dd3391d57df776cb9e2b..b2dd5516540eb7b2eeb4d2c4eb28811d5241713b 100644
--- a/examples/USER/misc/kolmogorov_crespi/log.bilayer-graphene
+++ b/examples/USER/misc/kolmogorov_crespi_z/log.16Mar18.bilayer-graphene.g++.4
@@ -1,4 +1,5 @@
-LAMMPS (17 Nov 2016)
+LAMMPS (8 Mar 2018)
+ using 1 OpenMP thread(s) per MPI task
# Initialization
units metal
boundary p p p
@@ -52,13 +53,28 @@ thermo_modify line one format float %14.8f
###### Run molecular dynamics ######
run 1000
Neighbor list info ...
- 3 neighbor list requests
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 16
ghost atom cutoff = 16
- binsize = 8 -> bins = 3 3 8
-Memory usage per processor = 3.22197 Mbytes
+ binsize = 8, bins = 3 3 8
+ 3 neighbor lists, perpetual/occasional/extra = 3 0 0
+ (1) pair rebo, perpetual
+ attributes: full, newton on, ghost
+ pair build: full/bin/ghost
+ stencil: full/ghost/bin/3d
+ bin: standard
+ (2) pair kolmogorov/crespi/z, perpetual, skip from (3)
+ attributes: half, newton on
+ pair build: skip
+ stencil: none
+ bin: none
+ (3) neighbor class addition, perpetual
+ attributes: half, newton on
+ pair build: half/bin/atomonly/newton
+ stencil: half/bin/3d/newton
+ bin: standard
+Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes
Step Time TotEng PotEng Temp c_COM1[3] c_COM2[3]
0 0.00000000 -1888.67041214 -1898.55881323 300.00000000 0.00000000 3.30000000
10 0.00100000 -1888.67037221 -1898.21029897 289.42778520 -0.00020126 3.30020126
@@ -161,26 +177,26 @@ Step Time TotEng PotEng Temp c_COM1[3] c_COM2[3]
980 0.09800000 -1888.67012436 -1894.61056767 180.22458605 -0.05973444 3.35973444
990 0.09900000 -1888.67010608 -1894.58107659 179.33042338 -0.06049672 3.36049672
1000 0.10000000 -1888.67003981 -1894.34773305 172.25312330 -0.06125581 3.36125581
-Loop time of 2.21183 on 4 procs for 1000 steps with 256 atoms
+Loop time of 1.32192 on 4 procs for 1000 steps with 256 atoms
-Performance: 3.906 ns/day, 6.144 hours/ns, 452.115 timesteps/s
-120.2% CPU use with 4 MPI tasks x no OpenMP threads
+Performance: 6.536 ns/day, 3.672 hours/ns, 756.476 timesteps/s
+98.6% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 1.9363 | 1.9928 | 2.0303 | 2.5 | 90.10
+Pair | 1.1157 | 1.172 | 1.2369 | 4.0 | 88.66
Neigh | 0 | 0 | 0 | 0.0 | 0.00
-Comm | 0.16714 | 0.20465 | 0.26123 | 7.8 | 9.25
-Output | 0.002469 | 0.0028505 | 0.003949 | 1.2 | 0.13
-Modify | 0.002423 | 0.0026275 | 0.002853 | 0.4 | 0.12
-Other | | 0.008904 | | | 0.40
+Comm | 0.071678 | 0.13667 | 0.19304 | 11.8 | 10.34
+Output | 0.0029244 | 0.0031272 | 0.0035112 | 0.4 | 0.24
+Modify | 0.0016961 | 0.0017477 | 0.0017846 | 0.1 | 0.13
+Other | | 0.008334 | | | 0.63
Nlocal: 64 ave 64 max 64 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 1265 ave 1265 max 1265 min
Histogram: 4 0 0 0 0 0 0 0 0 0
-Neighs: 11824 ave 11824 max 11824 min
+Neighs: 9328 ave 9328 max 9328 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 23648 ave 23648 max 23648 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -189,4 +205,4 @@ Total # of neighbors = 94592
Ave neighs/atom = 369.5
Neighbor list builds = 0
Dangerous builds = 0
-Total wall time: 0:00:02
+Total wall time: 0:00:01
diff --git a/potentials/BNCH-old.ILP b/potentials/BNCH-old.ILP
new file mode 100644
index 0000000000000000000000000000000000000000..e3e834a40099fefb1d5421c8ae25db6fe47ba391
--- /dev/null
+++ b/potentials/BNCH-old.ILP
@@ -0,0 +1,21 @@
+# Interlayer Potential for graphitic and boron nitride systems
+#
+# Cite J. Chem.Theory Comput. 2016, 12, 2896-905 and J. Phys. Chem. C 2017, 121, 22826-22835.
+
+# beta alpha delta epsilon C d sR reff C6 S rcut
+C C 3.22 9.200 1.20 0.010 0.800 15.0 0.704 3.586 522.915 43.363442016573508 2.0
+B B 3.10 8.000 1.60 0.460 0.450 15.0 0.800 3.786 1037.322 43.363442016573508 2.0
+N N 3.34 8.000 1.20 0.210 0.680 15.0 0.800 3.365 310.433 43.363442016573508 2.0
+H H 2.70 9.000 20.0 0.310 0.130 15.0 0.784 2.798 37.870 43.363442016573508 1.2
+C B 3.02 10.00 1.20 0.370 0.180 15.0 0.784 3.691 657.408 43.363442016573508 2.0
+B C 3.02 10.00 1.20 0.370 0.180 15.0 0.784 3.691 657.408 43.363442016573508 2.0
+C N 3.40 10.00 1.20 0.210 0.360 15.0 0.784 3.481 366.955 43.363442016573508 2.0
+N C 3.40 10.00 1.20 0.210 0.360 15.0 0.784 3.481 366.955 43.363442016573508 2.0
+B N 3.17 7.500 1.80 0.200 0.130 15.0 0.800 3.576 516.681 43.363442016573508 2.0
+N B 3.17 7.500 1.80 0.200 0.130 15.0 0.800 3.576 516.681 43.363442016573508 2.0
+C H 2.80 9.000 20.0 0.310 0.130 15.0 0.784 3.197 131.989 43.363442016573508 1.5
+H C 2.80 9.000 20.0 0.310 0.130 15.0 0.784 3.197 131.989 43.363442016573508 2.2
+B H 2.80 9.000 20.0 0.310 0.130 15.0 0.784 3.292 185.686 43.363442016573508 1.5
+H B 2.80 9.000 20.0 0.310 0.130 15.0 0.784 3.292 185.686 43.363442016573508 2.2
+N H 2.70 9.000 20.0 0.250 0.130 15.0 0.784 3.082 90.589 43.363442016573508 1.5
+H N 2.70 9.000 20.0 0.250 0.130 15.0 0.784 3.082 90.589 43.363442016573508 2.2
diff --git a/potentials/CC.KC-full b/potentials/CC.KC-full
new file mode 100644
index 0000000000000000000000000000000000000000..a3bf302fe097b94bf6d670f436b52e21c8c1f870
--- /dev/null
+++ b/potentials/CC.KC-full
@@ -0,0 +1,8 @@
+# Kolmogorov-Crespi Potential
+#
+# Cite as A.N. Kolmogorov & V. H. Crespi,
+# Registry-dependent interlayer potential for graphitic systems
+# Physical Review B 71, 235415 (2005)
+#
+# z0 C0 C2 C4 C delta lambda A S rcut
+C C 3.34 15.71 12.29 4.933 3.030 0.578 3.629 10.238 1.0 2.0
diff --git a/src/.gitignore b/src/.gitignore
index 659ae557a861d23ffe2ea2023be4361f9fb91c95..94d55b87052fccae48f4d24b3db41695aa2f77a5 100644
--- a/src/.gitignore
+++ b/src/.gitignore
@@ -685,6 +685,8 @@
/pair_coul_long.h
/pair_coul_msm.cpp
/pair_coul_msm.h
+/pair_coul_shield.cpp
+/pair_coul_shield.h
/pair_dipole_cut.cpp
/pair_dipole_cut.h
/pair_dipole_sf.cpp
@@ -728,6 +730,10 @@
/pair_hbond_dreiding_lj.h
/pair_hbond_dreiding_morse.cpp
/pair_hbond_dreiding_morse.h
+/pair_ilp_graphene_hbn.cpp
+/pair_ilp_graphene_hbn.h
+/pair_kolmogorov_crespi_full.cpp
+/pair_kolmogorov_crespi_full.h
/pair_kolmogorov_crespi_z.cpp
/pair_kolmogorov_crespi_z.h
/pair_lcbop.cpp
diff --git a/src/USER-MISC/pair_coul_shield.cpp b/src/USER-MISC/pair_coul_shield.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..0f7852163c1cd696867699e4e6bd8fec38133928
--- /dev/null
+++ b/src/USER-MISC/pair_coul_shield.cpp
@@ -0,0 +1,372 @@
+/* ----------------------------------------------------------------------
+ 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.
+------------------------------------------------------------------------- */
+/* ----------------------------------------------------------------------
+ Contributing author: Wengen Ouyang (Tel Aviv University)
+ e-mail: w.g.ouyang at gmail dot com
+
+ This is a Coulomb potential described in
+ [Maaravi et al, J. Phys. Chem. C 121, 22826-22835 (2017)]
+------------------------------------------------------------------------- */
+
+#include <math.h>
+#include <stdio.h>
+#include <stdlib.h>
+#include <string.h>
+#include "pair_coul_shield.h"
+#include "atom.h"
+#include "comm.h"
+#include "force.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "memory.h"
+#include "math_special.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+PairCoulShield::PairCoulShield(LAMMPS *lmp) : Pair(lmp) {
+ tap_flag = 1;
+}
+
+/* ---------------------------------------------------------------------- */
+
+PairCoulShield::~PairCoulShield()
+{
+ if (allocated) {
+ memory->destroy(setflag);
+ memory->destroy(sigmae);
+ memory->destroy(offset);
+ memory->destroy(cutsq);
+ memory->destroy(cut);
+ allocated = 0;
+ }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairCoulShield::compute(int eflag, int vflag)
+{
+ int i,j,ii,jj,inum,jnum,itype,jtype;
+ double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,ecoul,fpair,Tap,dTap;
+ double rsq,r,r3,rarg,th,depsdr,epsr,forcecoul,factor_coul,Vc,fvc;
+ int *ilist,*jlist,*numneigh,**firstneigh;
+
+ ecoul = 0.0;
+ if (eflag || vflag) ev_setup(eflag,vflag);
+ else evflag = vflag_fdotr = 0;
+
+ double **x = atom->x;
+ double **f = atom->f;
+ double *q = atom->q;
+ int *type = atom->type;
+ int nlocal = atom->nlocal;
+ double *special_coul = force->special_coul;
+ int newton_pair = force->newton_pair;
+ double qqrd2e = force->qqrd2e;
+
+ inum = list->inum;
+ ilist = list->ilist;
+ numneigh = list->numneigh;
+ firstneigh = list->firstneigh;
+
+ // loop over neighbors of my atoms
+
+ for (ii = 0; ii < inum; ii++) {
+ i = ilist[ii];
+ qtmp = q[i];
+ xtmp = x[i][0];
+ ytmp = x[i][1];
+ ztmp = x[i][2];
+ itype = type[i];
+ jlist = firstneigh[i];
+ jnum = numneigh[i];
+
+ for (jj = 0; jj < jnum; jj++) {
+ j = jlist[jj];
+
+ factor_coul = special_coul[sbmask(j)];
+ j &= NEIGHMASK;
+
+ delx = xtmp - x[j][0];
+ dely = ytmp - x[j][1];
+ delz = ztmp - x[j][2];
+ rsq = delx*delx + dely*dely + delz*delz;
+ jtype = type[j];
+
+ // only include the interation between different layers
+ if (rsq < cutsq[itype][jtype] && atom->molecule[i] != atom->molecule[j]) {
+ r = sqrt(rsq);
+ r3 = rsq*r;
+ rarg = 1.0/sigmae[itype][jtype];
+ th = r3 + MathSpecial::cube(rarg);
+ epsr = 1.0/pow(th,0.333333333333333333333333);
+ depsdr = MathSpecial::square(epsr);
+ depsdr *= depsdr;
+ Vc = qqrd2e*qtmp*q[j]*epsr;
+
+ // turn on/off taper function
+ if (tap_flag) {
+ Tap = calc_Tap(r,sqrt(cutsq[itype][jtype]));
+ dTap = calc_dTap(r,sqrt(cutsq[itype][jtype]));
+ } else {Tap = 1.0; dTap = 0.0;}
+
+ forcecoul = qqrd2e*qtmp*q[j]*r*depsdr;
+ fvc = forcecoul*Tap - Vc*dTap/r;
+ fpair = factor_coul*fvc;
+
+ f[i][0] += delx*fpair;
+ f[i][1] += dely*fpair;
+ f[i][2] += delz*fpair;
+ if (newton_pair || j < nlocal) {
+ f[j][0] -= delx*fpair;
+ f[j][1] -= dely*fpair;
+ f[j][2] -= delz*fpair;
+ }
+
+ if (eflag) {
+ if (tap_flag) ecoul = Vc*Tap;
+ else ecoul = Vc - offset[itype][jtype];
+ ecoul *= factor_coul;
+ }
+
+ if (evflag) ev_tally(i,j,nlocal,newton_pair,0.0,
+ ecoul,fpair,delx,dely,delz);
+ }
+ }
+ }
+
+ if (vflag_fdotr) virial_fdotr_compute();
+}
+
+/* ----------------------------------------------------------------------
+ allocate all arrays
+------------------------------------------------------------------------- */
+
+void PairCoulShield::allocate()
+{
+ allocated = 1;
+ int n = atom->ntypes;
+
+ memory->create(setflag,n+1,n+1,"pair:setflag");
+ for (int i = 1; i <= n; i++)
+ for (int j = i; j <= n; j++)
+ setflag[i][j] = 0;
+
+ memory->create(cutsq,n+1,n+1,"pair:cutsq");
+ memory->create(cut,n+1,n+1,"pair:cut");
+ memory->create(sigmae,n+1,n+1,"pair:sigmae");
+ memory->create(offset,n+1,n+1,"pair:offset");
+}
+
+/* ----------------------------------------------------------------------
+ global settings
+------------------------------------------------------------------------- */
+
+void PairCoulShield::settings(int narg, char **arg)
+{
+ if (narg < 1 || narg > 2) error->all(FLERR,"Illegal pair_style command");
+
+ cut_global = force->numeric(FLERR,arg[0]);
+ if (narg == 2) tap_flag = force->numeric(FLERR,arg[1]);
+
+ // reset cutoffs that have been explicitly set
+
+ if (allocated) {
+ int i,j;
+ for (i = 1; i <= atom->ntypes; i++)
+ for (j = i+1; j <= atom->ntypes; j++)
+ if (setflag[i][j]) cut[i][j] = cut_global;
+ }
+}
+
+/* ----------------------------------------------------------------------
+ set coeffs for one or more type pairs
+------------------------------------------------------------------------- */
+
+void PairCoulShield::coeff(int narg, char **arg)
+{
+ if (narg < 3 || narg > 4) error->all(FLERR,"Incorrect args for pair coefficients");
+ if (!allocated) allocate();
+
+ int ilo,ihi,jlo,jhi;
+ force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
+ force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
+
+ double sigmae_one = force->numeric(FLERR,arg[2]);
+
+ double cut_one = cut_global;
+ if (narg == 4) cut_one = force->numeric(FLERR,arg[3]);
+
+ int count = 0;
+ for (int i = ilo; i <= ihi; i++) {
+ for (int j = MAX(jlo,i); j <= jhi; j++) {
+ sigmae[i][j] = sigmae_one;
+ cut[i][j] = cut_one;
+ setflag[i][j] = 1;
+ count++;
+ }
+ }
+
+ if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
+}
+
+
+/* ----------------------------------------------------------------------
+ init specific to this pair style
+------------------------------------------------------------------------- */
+
+void PairCoulShield::init_style()
+{
+ if (!atom->q_flag)
+ error->all(FLERR,"Pair style coul/shield requires atom attribute q");
+
+ neighbor->request(this,instance_me);
+}
+
+/* ----------------------------------------------------------------------
+ init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+
+double PairCoulShield::init_one(int i, int j)
+{
+ if (setflag[i][j] == 0) {
+ error->all(FLERR,"for pair style coul/shield, parameters need to be set explicitly for all pairs.");
+ }
+
+ double *q = atom->q;
+ double qqrd2e = force->qqrd2e;
+ double r,r3,rarg,th,epsr;
+
+ if (offset_flag) {
+ r = cut[i][j];
+ r3 = r*r*r;
+ rarg = 1.0/sigmae[i][j];
+ th = r3 + MathSpecial::cube(rarg);
+ epsr = 1.0/pow(th,0.333333333333333333);
+ offset[i][j] = qqrd2e*q[i]*q[j]*epsr;
+ } else offset[i][j] = 0.0;
+
+
+ sigmae[j][i] = sigmae[i][j];
+ offset[j][i] = offset[i][j];
+ cut[j][i] = cut[i][j];
+
+ return cut[i][j];
+}
+
+/* ----------------------------------------------------------------------
+ proc 0 writes to restart file
+------------------------------------------------------------------------- */
+
+void PairCoulShield::write_restart(FILE *fp)
+{
+ write_restart_settings(fp);
+
+ int i,j;
+ for (i = 1; i <= atom->ntypes; i++)
+ for (j = i; j <= atom->ntypes; j++) {
+ fwrite(&setflag[i][j],sizeof(int),1,fp);
+ if (setflag[i][j]) {
+ fwrite(&sigmae[i][j],sizeof(double),1,fp);
+ fwrite(&cut[i][j],sizeof(double),1,fp);
+ }
+ }
+}
+
+/* ----------------------------------------------------------------------
+ proc 0 reads from restart file, bcasts
+------------------------------------------------------------------------- */
+
+void PairCoulShield::read_restart(FILE *fp)
+{
+ read_restart_settings(fp);
+ allocate();
+
+ int i,j;
+ int me = comm->me;
+ for (i = 1; i <= atom->ntypes; i++)
+ for (j = i; j <= atom->ntypes; j++) {
+ if (setflag[i][j]) {
+ if (me == 0) {
+ fread(&sigmae[i][j],sizeof(double),1,fp);
+ fread(&cut[i][j],sizeof(double),1,fp);
+ }
+ MPI_Bcast(&sigmae[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&cut[i][j],1,MPI_DOUBLE,0,world);
+ }
+ }
+}
+
+/* ----------------------------------------------------------------------
+ proc 0 writes to restart file
+------------------------------------------------------------------------- */
+
+void PairCoulShield::write_restart_settings(FILE *fp)
+{
+ fwrite(&cut_global,sizeof(double),1,fp);
+ fwrite(&offset_flag,sizeof(int),1,fp);
+ fwrite(&mix_flag,sizeof(int),1,fp);
+}
+
+/* ----------------------------------------------------------------------
+ proc 0 reads from restart file, bcasts
+------------------------------------------------------------------------- */
+
+void PairCoulShield::read_restart_settings(FILE *fp)
+{
+ if (comm->me == 0) {
+ fread(&cut_global,sizeof(double),1,fp);
+ fread(&offset_flag,sizeof(int),1,fp);
+ fread(&mix_flag,sizeof(int),1,fp);
+ }
+ MPI_Bcast(&cut_global,1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&offset_flag,1,MPI_INT,0,world);
+ MPI_Bcast(&mix_flag,1,MPI_INT,0,world);
+}
+
+/* ---------------------------------------------------------------------- */
+
+double PairCoulShield::single(int i, int j, int itype, int jtype,
+ double rsq, double factor_coul, double factor_lj,
+ double &fforce)
+{
+ double r, rarg,Vc,fvc,forcecoul,phishieldec;
+ double r3,th,epsr,depsdr,Tap,dTap;
+ double *q = atom->q;
+ double qqrd2e = force->qqrd2e;
+
+ r = sqrt(rsq);
+ r3 = rsq*r;
+ rarg = 1.0/sigmae[itype][jtype];
+ th = r3 + MathSpecial::cube(rarg);
+ epsr = 1.0/pow(th,0.333333333333333333);
+ depsdr = epsr*epsr;
+ depsdr *= depsdr;
+ Vc = qqrd2e*q[i]*q[j]*epsr;
+
+ // turn on/off taper function
+ if (tap_flag) {
+ Tap = calc_Tap(r,sqrt(cutsq[itype][jtype]));
+ dTap = calc_dTap(r,sqrt(cutsq[itype][jtype]));
+ } else {Tap = 1.0; dTap = 0.0;}
+
+ forcecoul = qqrd2e*q[i]*q[j]*r*depsdr;
+ fvc = forcecoul*Tap - Vc*dTap/r;
+ fforce = factor_coul*fvc;
+
+ if (tap_flag) phishieldec = factor_coul*Vc*Tap;
+ else phishieldec = Vc - offset[itype][jtype];
+ return factor_coul*phishieldec;
+}
diff --git a/src/USER-MISC/pair_coul_shield.h b/src/USER-MISC/pair_coul_shield.h
new file mode 100644
index 0000000000000000000000000000000000000000..d2cc3c3e8483bb858aef699bffc07274ccf55b37
--- /dev/null
+++ b/src/USER-MISC/pair_coul_shield.h
@@ -0,0 +1,97 @@
+/* -*- c++ -*- ----------------------------------------------------------
+ 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.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(coul/shield,PairCoulShield)
+
+#else
+
+#ifndef LMP_PAIR_COUL_SHIELD_H
+#define LMP_PAIR_COUL_SHIELD_H
+
+#include "pair.h"
+
+namespace LAMMPS_NS {
+
+class PairCoulShield : public Pair {
+ public:
+ PairCoulShield(class LAMMPS *);
+ virtual ~PairCoulShield();
+
+ virtual void compute(int, int);
+
+ virtual void settings(int, char **);
+ virtual void coeff(int, char **);
+ virtual void init_style();
+ virtual double init_one(int, int);
+ virtual void write_restart(FILE *);
+ virtual void read_restart(FILE *);
+ virtual void write_restart_settings(FILE *);
+ virtual void read_restart_settings(FILE *);
+
+ virtual double single(int, int, int, int, double, double, double, double &);
+
+ protected:
+ double cut_global;
+ double **cut;
+ double **sigmae, **offset;
+ //double a_eps, b_eps, eps_s;
+ int tap_flag;
+
+ void allocate();
+
+/* ----Calculate the long-range cutoff term */
+ inline double calc_Tap(double r_ij, double Rcut) {
+ double Tap,r;
+ //int Tap_coeff[8] = {1,0,0,0,-35,84,-70,20};
+ double Tap_coeff[8] = {1.0,0.0,0.0,0.0,-35.0,84.0,-70.0,20.0};
+
+ r = r_ij/Rcut;
+ Tap = 0.0;
+
+ Tap = Tap_coeff[7] * r + Tap_coeff[6];
+ Tap = Tap * r + Tap_coeff[5];
+ Tap = Tap * r + Tap_coeff[4];
+ Tap = Tap * r + Tap_coeff[3];
+ Tap = Tap * r + Tap_coeff[2];
+ Tap = Tap * r + Tap_coeff[1];
+ Tap = Tap * r + Tap_coeff[0];
+
+ return(Tap);
+ }
+
+ /* ----Calculate the derivatives of long-range cutoff term */
+ inline double calc_dTap(double r_ij, double Rcut) {
+ double dTap,r;
+ double Tap_coeff[8] = {1.0,0.0,0.0,0.0,-35.0,84.0,-70.0,20.0};
+
+ r = r_ij/Rcut;
+ dTap = 0.0;
+
+ dTap = 7.0*Tap_coeff[7] * r + 6.0*Tap_coeff[6];
+ dTap = dTap * r + 5.0*Tap_coeff[5];
+ dTap = dTap * r + 4.0*Tap_coeff[4];
+ dTap = dTap * r + 3.0*Tap_coeff[3];
+ dTap = dTap * r + 2.0*Tap_coeff[2];
+ dTap = dTap * r + Tap_coeff[1];
+ dTap = dTap/Rcut;
+
+ return(dTap);
+ }
+};
+
+}
+
+#endif
+#endif
diff --git a/src/USER-MISC/pair_ilp_graphene_hbn.cpp b/src/USER-MISC/pair_ilp_graphene_hbn.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..02c33c7e86926d8581a513a267d81bce278475c1
--- /dev/null
+++ b/src/USER-MISC/pair_ilp_graphene_hbn.cpp
@@ -0,0 +1,1109 @@
+/* ----------------------------------------------------------------------
+ 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.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+ Contributing author: Wengen Ouyang (Tel Aviv University)
+ e-mail: w.g.ouyang at gmail dot com
+
+ This is a full version of the potential described in
+ [Maaravi et al, J. Phys. Chem. C 121, 22826-22835 (2017)]
+ The definition of normals are the same as that in
+ [Kolmogorov & Crespi, Phys. Rev. B 71, 235415 (2005)]
+------------------------------------------------------------------------- */
+
+#include <mpi.h>
+#include <math.h>
+#include <stdio.h>
+#include <stdlib.h>
+#include <string.h>
+#include "pair_ilp_graphene_hbn.h"
+#include "atom.h"
+#include "comm.h"
+#include "force.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "neigh_request.h"
+#include "my_page.h"
+#include "memory.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+
+#define MAXLINE 1024
+#define DELTA 4
+#define PGDELTA 1
+
+/* ---------------------------------------------------------------------- */
+
+PairILPGrapheneHBN::PairILPGrapheneHBN(LAMMPS *lmp) : Pair(lmp)
+{
+ writedata = 1;
+ restartinfo = 0;
+
+ // initialize element to parameter maps
+ nelements = 0;
+ elements = NULL;
+ nparams = maxparam = 0;
+ params = NULL;
+ elem2param = NULL;
+ cutILPsq = NULL;
+ map = NULL;
+
+ nmax = 0;
+ maxlocal = 0;
+ ILP_numneigh = NULL;
+ ILP_firstneigh = NULL;
+ ipage = NULL;
+ pgsize = oneatom = 0;
+
+ normal = NULL;
+ dnormal = NULL;
+ dnormdri = NULL;
+
+ // always compute energy offset
+ offset_flag = 1;
+
+ // set comm size needed by this Pair
+ comm_forward = 39;
+ tap_flag = 1;
+}
+
+/* ---------------------------------------------------------------------- */
+
+PairILPGrapheneHBN::~PairILPGrapheneHBN()
+{
+ memory->destroy(ILP_numneigh);
+ memory->sfree(ILP_firstneigh);
+ delete [] ipage;
+ memory->destroy(normal);
+ memory->destroy(dnormal);
+ memory->destroy(dnormdri);
+
+ if (allocated) {
+ memory->destroy(setflag);
+ memory->destroy(cutsq);
+ memory->destroy(cut);
+ memory->destroy(offset);
+ }
+
+ if (elements)
+ for (int i = 0; i < nelements; i++) delete [] elements[i];
+ delete [] elements;
+ memory->destroy(params);
+ memory->destroy(elem2param);
+ memory->destroy(cutILPsq);
+ if (allocated) delete [] map;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairILPGrapheneHBN::compute(int eflag, int vflag)
+{
+ int i,j,ii,jj,inum,jnum,itype,jtype,k,l,kk,ll;
+ tagint itag,jtag;
+ double prodnorm1,prodnorm2,fkcx,fkcy,fkcz;
+ double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair,fpair1,fpair2;
+ double rsq,r,Rcut,rhosq1,rhosq2,exp0,exp1,exp2,r2inv,r6inv,r8inv,Tap,dTap,Vkc;
+ double frho1,frho2,TSvdw,TSvdw2inv,Erep,fsum,rdsq1,rdsq2;
+ int *ilist,*jlist,*numneigh,**firstneigh;
+ int *ILP_neighs_i,*ILP_neighs_j;
+
+ evdwl = 0.0;
+ if (eflag || vflag) ev_setup(eflag,vflag);
+ else evflag = vflag_fdotr = 0;
+
+ double **x = atom->x;
+ double **f = atom->f;
+ int *type = atom->type;
+ tagint *tag = atom->tag;
+ int nlocal = atom->nlocal;
+ int newton_pair = force->newton_pair;
+ double dprodnorm1[3] = {0.0, 0.0, 0.0};
+ double dprodnorm2[3] = {0.0, 0.0, 0.0};
+ double fp1[3] = {0.0, 0.0, 0.0};
+ double fp2[3] = {0.0, 0.0, 0.0};
+ double fprod1[3] = {0.0, 0.0, 0.0};
+ double fprod2[3] = {0.0, 0.0, 0.0};
+
+ inum = list->inum;
+ ilist = list->ilist;
+ numneigh = list->numneigh;
+ firstneigh = list->firstneigh;
+ // Build full neighbor list
+ ILP_neigh();
+ // Calculate the normals
+ calc_normal();
+
+ // communicate the normal vector and its derivatives
+ comm->forward_comm_pair(this);
+
+ // loop over neighbors of my atoms
+ for (ii = 0; ii < inum; ii++) {
+ i = ilist[ii];
+ itag = tag[i];
+ xtmp = x[i][0];
+ ytmp = x[i][1];
+ ztmp = x[i][2];
+ itype = type[i];
+ jlist = firstneigh[i];
+ jnum = numneigh[i];
+
+ for (jj = 0; jj < jnum; jj++) {
+ j = jlist[jj];
+ j &= NEIGHMASK;
+ jtype = type[j];
+ jtag = tag[j];
+
+ // two-body interactions from full neighbor list, skip half of them
+ if (itag > jtag) {
+ if ((itag+jtag) % 2 == 0) continue;
+ } else if (itag < jtag) {
+ if ((itag+jtag) % 2 == 1) continue;
+ } else {
+ if (x[j][2] < ztmp) continue;
+ if (x[j][2] == ztmp && x[j][1] < ytmp) continue;
+ if (x[j][2] == ztmp && x[j][1] == ytmp && x[j][0] < xtmp) continue;
+ }
+
+ delx = xtmp - x[j][0];
+ dely = ytmp - x[j][1];
+ delz = ztmp - x[j][2];
+ rsq = delx*delx + dely*dely + delz*delz;
+
+ // only include the interation between different layers
+ if (rsq < cutsq[itype][jtype] && atom->molecule[i] != atom->molecule[j]) {
+
+ int iparam_ij = elem2param[map[itype]][map[jtype]];
+ Param& p = params[iparam_ij];
+
+ r = sqrt(rsq);
+ r2inv = 1.0/rsq;
+ r6inv = r2inv*r2inv*r2inv;
+ r8inv = r6inv*r2inv;
+ // turn on/off taper function
+ if (tap_flag) {
+ Rcut = sqrt(cutsq[itype][jtype]);
+ Tap = calc_Tap(r,Rcut);
+ dTap = calc_dTap(r,Rcut);
+ } else {Tap = 1.0; dTap = 0.0;}
+
+ // Calculate the transverse distance
+ // note that rho_ij does not equal to rho_ji except when normals are all along z
+ prodnorm1 = normal[i][0]*delx + normal[i][1]*dely + normal[i][2]*delz;
+ prodnorm2 = normal[j][0]*delx + normal[j][1]*dely + normal[j][2]*delz;
+ rhosq1 = rsq - prodnorm1*prodnorm1; // rho_ij
+ rhosq2 = rsq - prodnorm2*prodnorm2; // rho_ji
+ rdsq1 = rhosq1*p.delta2inv; // (rho_ij/delta)^2
+ rdsq2 = rhosq2*p.delta2inv; // (rho_ji/delta)^2
+
+ // store exponents
+ exp0 = exp(-p.lambda*(r-p.z0));
+ exp1 = exp(-rdsq1);
+ exp2 = exp(-rdsq2);
+
+ TSvdw = 1.0 + exp(-p.d*(r/p.seff - 1.0));
+ TSvdw2inv = 1.0/pow(TSvdw,2.0);
+ frho1 = exp1*p.C;
+ frho2 = exp2*p.C;
+ Erep = p.epsilon + frho1 + frho2;
+ Vkc = -p.C6*r6inv/TSvdw + exp0*Erep;
+
+ // derivatives
+ fpair = -6.0*p.C6*r8inv/TSvdw + p.d/p.seff*p.C6*(TSvdw-1.0)*TSvdw2inv*r8inv*r + p.lambda*exp0/r*Erep;
+ fpair1 = 2.0*exp0*frho1*p.delta2inv;
+ fpair2 = 2.0*exp0*frho2*p.delta2inv;
+ fsum = fpair + fpair1 + fpair2;
+ // derivatives of the product of rij and ni, the result is a vector
+ dprodnorm1[0] = dnormdri[0][0][i]*delx + dnormdri[1][0][i]*dely + dnormdri[2][0][i]*delz;
+ dprodnorm1[1] = dnormdri[0][1][i]*delx + dnormdri[1][1][i]*dely + dnormdri[2][1][i]*delz;
+ dprodnorm1[2] = dnormdri[0][2][i]*delx + dnormdri[1][2][i]*dely + dnormdri[2][2][i]*delz;
+ // derivatives of the product of rji and nj, the result is a vector
+ dprodnorm2[0] = dnormdri[0][0][j]*delx + dnormdri[1][0][j]*dely + dnormdri[2][0][j]*delz;
+ dprodnorm2[1] = dnormdri[0][1][j]*delx + dnormdri[1][1][j]*dely + dnormdri[2][1][j]*delz;
+ dprodnorm2[2] = dnormdri[0][2][j]*delx + dnormdri[1][2][j]*dely + dnormdri[2][2][j]*delz;
+ fp1[0] = prodnorm1*normal[i][0]*fpair1;
+ fp1[1] = prodnorm1*normal[i][1]*fpair1;
+ fp1[2] = prodnorm1*normal[i][2]*fpair1;
+ fp2[0] = prodnorm2*normal[j][0]*fpair2;
+ fp2[1] = prodnorm2*normal[j][1]*fpair2;
+ fp2[2] = prodnorm2*normal[j][2]*fpair2;
+ fprod1[0] = prodnorm1*dprodnorm1[0]*fpair1;
+ fprod1[1] = prodnorm1*dprodnorm1[1]*fpair1;
+ fprod1[2] = prodnorm1*dprodnorm1[2]*fpair1;
+ fprod2[0] = prodnorm2*dprodnorm2[0]*fpair2;
+ fprod2[1] = prodnorm2*dprodnorm2[1]*fpair2;
+ fprod2[2] = prodnorm2*dprodnorm2[2]*fpair2;
+ fkcx = (delx*fsum - fp1[0] - fp2[0])*Tap - Vkc*dTap*delx/r;
+ fkcy = (dely*fsum - fp1[1] - fp2[1])*Tap - Vkc*dTap*dely/r;
+ fkcz = (delz*fsum - fp1[2] - fp2[2])*Tap - Vkc*dTap*delz/r;
+
+ f[i][0] += fkcx - fprod1[0]*Tap;
+ f[i][1] += fkcy - fprod1[1]*Tap;
+ f[i][2] += fkcz - fprod1[2]*Tap;
+ if (newton_pair || j < nlocal) {
+ f[j][0] -= fkcx + fprod2[0]*Tap;
+ f[j][1] -= fkcy + fprod2[1]*Tap;
+ f[j][2] -= fkcz + fprod2[2]*Tap;
+ }
+
+ // calculate the forces acted on the neighbors of atom i from atom j
+ ILP_neighs_i = ILP_firstneigh[i];
+ for (kk = 0; kk < ILP_numneigh[i]; kk++) {
+ k = ILP_neighs_i[kk];
+ if (k == i) continue;
+ // derivatives of the product of rij and ni respect to rk, k=0,1,2, where atom k is the neighbors of atom i
+ dprodnorm1[0] = dnormal[0][0][kk][i]*delx + dnormal[1][0][kk][i]*dely + dnormal[2][0][kk][i]*delz;
+ dprodnorm1[1] = dnormal[0][1][kk][i]*delx + dnormal[1][1][kk][i]*dely + dnormal[2][1][kk][i]*delz;
+ dprodnorm1[2] = dnormal[0][2][kk][i]*delx + dnormal[1][2][kk][i]*dely + dnormal[2][2][kk][i]*delz;
+ f[k][0] += (-prodnorm1*dprodnorm1[0]*fpair1)*Tap;
+ f[k][1] += (-prodnorm1*dprodnorm1[1]*fpair1)*Tap;
+ f[k][2] += (-prodnorm1*dprodnorm1[2]*fpair1)*Tap;
+ }
+
+ // calculate the forces acted on the neighbors of atom j from atom i
+ ILP_neighs_j = ILP_firstneigh[j];
+ for (ll = 0; ll < ILP_numneigh[j]; ll++) {
+ l = ILP_neighs_j[ll];
+ if (l == j) continue;
+ if (newton_pair || l < nlocal) {
+ // derivatives of the product of rji and nj respect to rl, l=0,1,2, where atom l is the neighbors of atom j
+ dprodnorm2[0] = dnormal[0][0][ll][j]*delx + dnormal[1][0][ll][j]*dely + dnormal[2][0][ll][j]*delz;
+ dprodnorm2[1] = dnormal[0][1][ll][j]*delx + dnormal[1][1][ll][j]*dely + dnormal[2][1][ll][j]*delz;
+ dprodnorm2[2] = dnormal[0][2][ll][j]*delx + dnormal[1][2][ll][j]*dely + dnormal[2][2][ll][j]*delz;
+ f[l][0] += (-prodnorm2*dprodnorm2[0]*fpair2)*Tap;
+ f[l][1] += (-prodnorm2*dprodnorm2[1]*fpair2)*Tap;
+ f[l][2] += (-prodnorm2*dprodnorm2[2]*fpair2)*Tap;
+ }
+ }
+
+ if (eflag) {
+ if (tap_flag) evdwl = Tap*Vkc;
+ else evdwl = Vkc - offset[itype][jtype];
+ }
+
+ if (evflag){
+ ev_tally_xyz(i,j,nlocal,newton_pair,evdwl,0,
+ fkcx,fkcy,fkcz,delx,dely,delz);
+ }
+ }
+ }
+ }
+ if (vflag_fdotr) virial_fdotr_compute();
+}
+
+/* ----------------------------------------------------------------------
+ Calculate the normals for each atom
+------------------------------------------------------------------------- */
+void PairILPGrapheneHBN::calc_normal()
+{
+ int i,j,ii,jj,inum,jnum;
+ int cont,id,ip,m;
+ double nn,xtp,ytp,ztp,delx,dely,delz,nn2;
+ int *ilist,*jlist;
+ double pv12[3],pv31[3],pv23[3],n1[3],dni[3],dnn[3][3],vet[3][3],dpvdri[3][3];
+ double dn1[3][3][3],dpv12[3][3][3],dpv23[3][3][3],dpv31[3][3][3];
+
+ double **x = atom->x;
+
+ // grow normal array if necessary
+
+ if (atom->nmax > nmax) {
+ memory->destroy(normal);
+ memory->destroy(dnormal);
+ memory->destroy(dnormdri);
+ nmax = atom->nmax;
+ memory->create(normal,nmax,3,"ILPGrapheneHBN:normal");
+ memory->create(dnormdri,3,3,nmax,"ILPGrapheneHBN:dnormdri");
+ memory->create(dnormal,3,3,3,nmax,"ILPGrapheneHBN:dnormal");
+ }
+
+ inum = list->inum;
+ ilist = list->ilist;
+ //Calculate normals
+ for (ii = 0; ii < inum; ii++) {
+ i = ilist[ii];
+ xtp = x[i][0];
+ ytp = x[i][1];
+ ztp = x[i][2];
+
+ // Initialize the arrays
+ for (id = 0; id < 3; id++){
+ pv12[id] = 0.0;
+ pv31[id] = 0.0;
+ pv23[id] = 0.0;
+ n1[id] = 0.0;
+ dni[id] = 0.0;
+ normal[i][id] = 0.0;
+ for (ip = 0; ip < 3; ip++){
+ vet[ip][id] = 0.0;
+ dnn[ip][id] = 0.0;
+ dpvdri[ip][id] = 0.0;
+ dnormdri[ip][id][i] = 0.0;
+ for (m = 0; m < 3; m++){
+ dpv12[ip][id][m] = 0.0;
+ dpv31[ip][id][m] = 0.0;
+ dpv23[ip][id][m] = 0.0;
+ dn1[ip][id][m] = 0.0;
+ dnormal[ip][id][m][i] = 0.0;
+ }
+ }
+ }
+
+ cont = 0;
+ jlist = ILP_firstneigh[i];
+ jnum = ILP_numneigh[i];
+ for (jj = 0; jj < jnum; jj++) {
+ j = jlist[jj];
+ j &= NEIGHMASK;
+
+ delx = x[j][0] - xtp;
+ dely = x[j][1] - ytp;
+ delz = x[j][2] - ztp;
+ vet[cont][0] = delx;
+ vet[cont][1] = dely;
+ vet[cont][2] = delz;
+ cont++;
+ }
+
+ if (cont <= 1) {
+ normal[i][0] = 0.0;
+ normal[i][1] = 0.0;
+ normal[i][2] = 1.0;
+ for (id = 0; id < 3; id++){
+ for (ip = 0; ip < 3; ip++){
+ dnormdri[id][ip][i] = 0.0;
+ for (m = 0; m < 3; m++){
+ dnormal[id][ip][m][i] = 0.0;
+ }
+ }
+ }
+ }
+ else if (cont == 2) {
+ pv12[0] = vet[0][1]*vet[1][2] - vet[1][1]*vet[0][2];
+ pv12[1] = vet[0][2]*vet[1][0] - vet[1][2]*vet[0][0];
+ pv12[2] = vet[0][0]*vet[1][1] - vet[1][0]*vet[0][1];
+ // derivatives of pv12[0] to ri
+ dpvdri[0][0] = 0.0;
+ dpvdri[0][1] = vet[0][2]-vet[1][2];
+ dpvdri[0][2] = vet[1][1]-vet[0][1];
+ // derivatives of pv12[1] to ri
+ dpvdri[1][0] = vet[1][2]-vet[0][2];
+ dpvdri[1][1] = 0.0;
+ dpvdri[1][2] = vet[0][0]-vet[1][0];
+ // derivatives of pv12[2] to ri
+ dpvdri[2][0] = vet[0][1]-vet[1][1];
+ dpvdri[2][1] = vet[1][0]-vet[0][0];
+ dpvdri[2][2] = 0.0;
+
+ dpv12[0][0][0] = 0.0;
+ dpv12[0][1][0] = vet[1][2];
+ dpv12[0][2][0] = -vet[1][1];
+ dpv12[1][0][0] = -vet[1][2];
+ dpv12[1][1][0] = 0.0;
+ dpv12[1][2][0] = vet[1][0];
+ dpv12[2][0][0] = vet[1][1];
+ dpv12[2][1][0] = -vet[1][0];
+ dpv12[2][2][0] = 0.0;
+
+ // derivatives respect to the second neighbor, atom l
+ dpv12[0][0][1] = 0.0;
+ dpv12[0][1][1] = -vet[0][2];
+ dpv12[0][2][1] = vet[0][1];
+ dpv12[1][0][1] = vet[0][2];
+ dpv12[1][1][1] = 0.0;
+ dpv12[1][2][1] = -vet[0][0];
+ dpv12[2][0][1] = -vet[0][1];
+ dpv12[2][1][1] = vet[0][0];
+ dpv12[2][2][1] = 0.0;
+
+ // derivatives respect to the third neighbor, atom n
+ // derivatives of pv12 to rn is zero
+ for (id = 0; id < 3; id++){
+ for (ip = 0; ip < 3; ip++){
+ dpv12[id][ip][2] = 0.0;
+ }
+ }
+
+ n1[0] = pv12[0];
+ n1[1] = pv12[1];
+ n1[2] = pv12[2];
+ // the magnitude of the normal vector
+ nn2 = n1[0]*n1[0] + n1[1]*n1[1] + n1[2]*n1[2];
+ nn = sqrt(nn2);
+ if (nn == 0) error->all(FLERR,"The magnitude of the normal vector is zero");
+ // the unit normal vector
+ normal[i][0] = n1[0]/nn;
+ normal[i][1] = n1[1]/nn;
+ normal[i][2] = n1[2]/nn;
+ // derivatives of nn, dnn:3x1 vector
+ dni[0] = (n1[0]*dpvdri[0][0] + n1[1]*dpvdri[1][0] + n1[2]*dpvdri[2][0])/nn;
+ dni[1] = (n1[0]*dpvdri[0][1] + n1[1]*dpvdri[1][1] + n1[2]*dpvdri[2][1])/nn;
+ dni[2] = (n1[0]*dpvdri[0][2] + n1[1]*dpvdri[1][2] + n1[2]*dpvdri[2][2])/nn;
+ // derivatives of unit vector ni respect to ri, the result is 3x3 matrix
+ for (id = 0; id < 3; id++){
+ for (ip = 0; ip < 3; ip++){
+ dnormdri[id][ip][i] = dpvdri[id][ip]/nn - n1[id]*dni[ip]/nn2;
+ }
+ }
+ // derivatives of non-normalized normal vector, dn1:3x3x3 array
+ for (id = 0; id < 3; id++){
+ for (ip = 0; ip < 3; ip++){
+ for (m = 0; m < 3; m++){
+ dn1[id][ip][m] = dpv12[id][ip][m];
+ }
+ }
+ }
+ // derivatives of nn, dnn:3x3 vector
+ // dnn[id][m]: the derivative of nn respect to r[id][m], id,m=0,1,2
+ // r[id][m]: the id's component of atom m
+ for (m = 0; m < 3; m++){
+ for (id = 0; id < 3; id++){
+ dnn[id][m] = (n1[0]*dn1[0][id][m] + n1[1]*dn1[1][id][m] + n1[2]*dn1[2][id][m])/nn;
+ }
+ }
+ // dnormal[id][ip][m][i]: the derivative of normal[id] respect to r[ip][m], id,ip=0,1,2
+ // for atom m, which is a neighbor atom of atom i, m=0,jnum-1
+ for (m = 0; m < 3; m++){
+ for (id = 0; id < 3; id++){
+ for (ip = 0; ip < 3; ip++){
+ dnormal[id][ip][m][i] = dn1[id][ip][m]/nn - n1[id]*dnn[ip][m]/nn2;
+ }
+ }
+ }
+ }
+//##############################################################################################
+
+ else if(cont == 3) {
+ pv12[0] = vet[0][1]*vet[1][2] - vet[1][1]*vet[0][2];
+ pv12[1] = vet[0][2]*vet[1][0] - vet[1][2]*vet[0][0];
+ pv12[2] = vet[0][0]*vet[1][1] - vet[1][0]*vet[0][1];
+ // derivatives respect to the first neighbor, atom k
+ dpv12[0][0][0] = 0.0;
+ dpv12[0][1][0] = vet[1][2];
+ dpv12[0][2][0] = -vet[1][1];
+ dpv12[1][0][0] = -vet[1][2];
+ dpv12[1][1][0] = 0.0;
+ dpv12[1][2][0] = vet[1][0];
+ dpv12[2][0][0] = vet[1][1];
+ dpv12[2][1][0] = -vet[1][0];
+ dpv12[2][2][0] = 0.0;
+ // derivatives respect to the second neighbor, atom l
+ dpv12[0][0][1] = 0.0;
+ dpv12[0][1][1] = -vet[0][2];
+ dpv12[0][2][1] = vet[0][1];
+ dpv12[1][0][1] = vet[0][2];
+ dpv12[1][1][1] = 0.0;
+ dpv12[1][2][1] = -vet[0][0];
+ dpv12[2][0][1] = -vet[0][1];
+ dpv12[2][1][1] = vet[0][0];
+ dpv12[2][2][1] = 0.0;
+
+ // derivatives respect to the third neighbor, atom n
+ for (id = 0; id < 3; id++){
+ for (ip = 0; ip < 3; ip++){
+ dpv12[id][ip][2] = 0.0;
+ }
+ }
+
+ pv31[0] = vet[2][1]*vet[0][2] - vet[0][1]*vet[2][2];
+ pv31[1] = vet[2][2]*vet[0][0] - vet[0][2]*vet[2][0];
+ pv31[2] = vet[2][0]*vet[0][1] - vet[0][0]*vet[2][1];
+ // derivatives respect to the first neighbor, atom k
+ dpv31[0][0][0] = 0.0;
+ dpv31[0][1][0] = -vet[2][2];
+ dpv31[0][2][0] = vet[2][1];
+ dpv31[1][0][0] = vet[2][2];
+ dpv31[1][1][0] = 0.0;
+ dpv31[1][2][0] = -vet[2][0];
+ dpv31[2][0][0] = -vet[2][1];
+ dpv31[2][1][0] = vet[2][0];
+ dpv31[2][2][0] = 0.0;
+ // derivatives respect to the third neighbor, atom n
+ dpv31[0][0][2] = 0.0;
+ dpv31[0][1][2] = vet[0][2];
+ dpv31[0][2][2] = -vet[0][1];
+ dpv31[1][0][2] = -vet[0][2];
+ dpv31[1][1][2] = 0.0;
+ dpv31[1][2][2] = vet[0][0];
+ dpv31[2][0][2] = vet[0][1];
+ dpv31[2][1][2] = -vet[0][0];
+ dpv31[2][2][2] = 0.0;
+ // derivatives respect to the second neighbor, atom l
+ for (id = 0; id < 3; id++){
+ for (ip = 0; ip < 3; ip++){
+ dpv31[id][ip][1] = 0.0;
+ }
+ }
+
+ pv23[0] = vet[1][1]*vet[2][2] - vet[2][1]*vet[1][2];
+ pv23[1] = vet[1][2]*vet[2][0] - vet[2][2]*vet[1][0];
+ pv23[2] = vet[1][0]*vet[2][1] - vet[2][0]*vet[1][1];
+ // derivatives respect to the second neighbor, atom k
+ for (id = 0; id < 3; id++){
+ for (ip = 0; ip < 3; ip++){
+ dpv23[id][ip][0] = 0.0;
+ }
+ }
+ // derivatives respect to the second neighbor, atom l
+ dpv23[0][0][1] = 0.0;
+ dpv23[0][1][1] = vet[2][2];
+ dpv23[0][2][1] = -vet[2][1];
+ dpv23[1][0][1] = -vet[2][2];
+ dpv23[1][1][1] = 0.0;
+ dpv23[1][2][1] = vet[2][0];
+ dpv23[2][0][1] = vet[2][1];
+ dpv23[2][1][1] = -vet[2][0];
+ dpv23[2][2][1] = 0.0;
+ // derivatives respect to the third neighbor, atom n
+ dpv23[0][0][2] = 0.0;
+ dpv23[0][1][2] = -vet[1][2];
+ dpv23[0][2][2] = vet[1][1];
+ dpv23[1][0][2] = vet[1][2];
+ dpv23[1][1][2] = 0.0;
+ dpv23[1][2][2] = -vet[1][0];
+ dpv23[2][0][2] = -vet[1][1];
+ dpv23[2][1][2] = vet[1][0];
+ dpv23[2][2][2] = 0.0;
+
+//############################################################################################
+ // average the normal vectors by using the 3 neighboring planes
+ n1[0] = (pv12[0] + pv31[0] + pv23[0])/cont;
+ n1[1] = (pv12[1] + pv31[1] + pv23[1])/cont;
+ n1[2] = (pv12[2] + pv31[2] + pv23[2])/cont;
+ // the magnitude of the normal vector
+ nn2 = n1[0]*n1[0] + n1[1]*n1[1] + n1[2]*n1[2];
+ nn = sqrt(nn2);
+ if (nn == 0) error->all(FLERR,"The magnitude of the normal vector is zero");
+ // the unit normal vector
+ normal[i][0] = n1[0]/nn;
+ normal[i][1] = n1[1]/nn;
+ normal[i][2] = n1[2]/nn;
+
+ // for the central atoms, dnormdri is always zero
+ for (id = 0; id < 3; id++){
+ for (ip = 0; ip < 3; ip++){
+ dnormdri[id][ip][i] = 0.0;
+ }
+ }
+
+ // derivatives of non-normalized normal vector, dn1:3x3x3 array
+ for (id = 0; id < 3; id++){
+ for (ip = 0; ip < 3; ip++){
+ for (m = 0; m < 3; m++){
+ dn1[id][ip][m] = (dpv12[id][ip][m] + dpv23[id][ip][m] + dpv31[id][ip][m])/cont;
+ }
+ }
+ }
+ // derivatives of nn, dnn:3x3 vector
+ // dnn[id][m]: the derivative of nn respect to r[id][m], id,m=0,1,2
+ // r[id][m]: the id's component of atom m
+ for (m = 0; m < 3; m++){
+ for (id = 0; id < 3; id++){
+ dnn[id][m] = (n1[0]*dn1[0][id][m] + n1[1]*dn1[1][id][m] + n1[2]*dn1[2][id][m])/nn;
+ }
+ }
+ // dnormal[id][ip][m][i]: the derivative of normal[id] respect to r[ip][m], id,ip=0,1,2
+ // for atom m, which is a neighbor atom of atom i, m=0,jnum-1
+ for (m = 0; m < 3; m++){
+ for (id = 0; id < 3; id++){
+ for (ip = 0; ip < 3; ip++){
+ dnormal[id][ip][m][i] = dn1[id][ip][m]/nn - n1[id]*dnn[ip][m]/nn2;
+ }
+ }
+ }
+ }
+ else {
+ error->all(FLERR,"There are too many neighbors for calculating normals");
+ }
+
+//##############################################################################################
+ }
+}
+
+/* ----------------------------------------------------------------------
+ init specific to this pair style
+------------------------------------------------------------------------- */
+
+void PairILPGrapheneHBN::init_style()
+{
+ if (force->newton_pair == 0)
+ error->all(FLERR,"Pair style ILP requires newton pair on");
+
+ // need a full neighbor list, including neighbors of ghosts
+
+ int irequest = neighbor->request(this,instance_me);
+ neighbor->requests[irequest]->half = 0;
+ neighbor->requests[irequest]->full = 1;
+ neighbor->requests[irequest]->ghost = 1;
+
+ // local ILP neighbor list
+ // create pages if first time or if neighbor pgsize/oneatom has changed
+
+ int create = 0;
+ if (ipage == NULL) create = 1;
+ if (pgsize != neighbor->pgsize) create = 1;
+ if (oneatom != neighbor->oneatom) create = 1;
+
+ if (create) {
+ delete [] ipage;
+ pgsize = neighbor->pgsize;
+ oneatom = neighbor->oneatom;
+
+ int nmypage= comm->nthreads;
+ ipage = new MyPage<int>[nmypage];
+ for (int i = 0; i < nmypage; i++)
+ ipage[i].init(oneatom,pgsize,PGDELTA);
+ }
+}
+
+
+/* ----------------------------------------------------------------------
+ create ILP neighbor list from main neighbor list to calcualte normals
+------------------------------------------------------------------------- */
+
+void PairILPGrapheneHBN::ILP_neigh()
+{
+ int i,j,ii,jj,n,allnum,jnum,itype,jtype;
+ double xtmp,ytmp,ztmp,delx,dely,delz,rsq;
+ int *ilist,*jlist,*numneigh,**firstneigh;
+ int *neighptr;
+
+ double **x = atom->x;
+ int *type = atom->type;
+
+ if (atom->nmax > maxlocal) {
+ maxlocal = atom->nmax;
+ memory->destroy(ILP_numneigh);
+ memory->sfree(ILP_firstneigh);
+ memory->create(ILP_numneigh,maxlocal,"ILPGrapheneHBN:numneigh");
+ ILP_firstneigh = (int **) memory->smalloc(maxlocal*sizeof(int *),"ILPGrapheneHBN:firstneigh");
+ }
+
+ allnum = list->inum + list->gnum;
+ ilist = list->ilist;
+ numneigh = list->numneigh;
+ firstneigh = list->firstneigh;
+
+ // store all ILP neighs of owned and ghost atoms
+ // scan full neighbor list of I
+
+ ipage->reset();
+
+ for (ii = 0; ii < allnum; ii++) {
+ i = ilist[ii];
+
+ n = 0;
+ neighptr = ipage->vget();
+
+ xtmp = x[i][0];
+ ytmp = x[i][1];
+ ztmp = x[i][2];
+ itype = map[type[i]];
+ jlist = firstneigh[i];
+ jnum = numneigh[i];
+
+ for (jj = 0; jj < jnum; jj++) {
+ j = jlist[jj];
+ j &= NEIGHMASK;
+ jtype = map[type[j]];
+ delx = xtmp - x[j][0];
+ dely = ytmp - x[j][1];
+ delz = ztmp - x[j][2];
+ rsq = delx*delx + dely*dely + delz*delz;
+
+ if (rsq != 0 && rsq < cutILPsq[itype][jtype] && atom->molecule[i] == atom->molecule[j]) {
+ neighptr[n++] = j;
+ }
+ }
+
+ ILP_firstneigh[i] = neighptr;
+ ILP_numneigh[i] = n;
+ if (n > 3) error->all(FLERR,"There are too many neighbors for some atoms, please reduce the cutoff for normals");
+ ipage->vgot(n);
+ if (ipage->status())
+ error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
+ }
+}
+
+
+/* ----------------------------------------------------------------------
+ allocate all arrays
+------------------------------------------------------------------------- */
+
+void PairILPGrapheneHBN::allocate()
+{
+ allocated = 1;
+ int n = atom->ntypes;
+
+ memory->create(setflag,n+1,n+1,"pair:setflag");
+ for (int i = 1; i <= n; i++)
+ for (int j = i; j <= n; j++)
+ setflag[i][j] = 0;
+
+ memory->create(cutsq,n+1,n+1,"pair:cutsq");
+ memory->create(cut,n+1,n+1,"pair:cut");
+ memory->create(offset,n+1,n+1,"pair:offset");
+ map = new int[atom->ntypes+1];
+}
+
+/* ----------------------------------------------------------------------
+ global settings
+------------------------------------------------------------------------- */
+
+void PairILPGrapheneHBN::settings(int narg, char **arg)
+{
+ if (narg < 1 || narg > 2) error->all(FLERR,"Illegal pair_style command");
+ if (strcmp(force->pair_style,"hybrid/overlay")!=0)
+ error->all(FLERR,"ERROR: requires hybrid/overlay pair_style");
+
+ cut_global = force->numeric(FLERR,arg[0]);
+ if (narg == 2) tap_flag = force->numeric(FLERR,arg[1]);
+
+ // reset cutoffs that have been explicitly set
+
+ if (allocated) {
+ int i,j;
+ for (i = 1; i <= atom->ntypes; i++)
+ for (j = i; j <= atom->ntypes; j++)
+ if (setflag[i][j]) cut[i][j] = cut_global;
+ }
+}
+
+/* ----------------------------------------------------------------------
+ set coeffs for one or more type pairs
+------------------------------------------------------------------------- */
+
+void PairILPGrapheneHBN::coeff(int narg, char **arg)
+{
+ int i,j,n;
+
+ if (narg != 3 + atom->ntypes)
+ error->all(FLERR,"Incorrect args for pair coefficients");
+ if (!allocated) allocate();
+
+ int ilo,ihi,jlo,jhi;
+ force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
+ force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
+
+ // read args that map atom types to elements in potential file
+ // map[i] = which element the Ith atom type is, -1 if NULL
+ // nelements = # of unique elements
+ // elements = list of element names
+
+ if (elements) {
+ for (i = 0; i < nelements; i++) delete [] elements[i];
+ delete [] elements;
+ }
+ elements = new char*[atom->ntypes];
+ for (i = 0; i < atom->ntypes; i++) elements[i] = NULL;
+
+ nelements = 0;
+ for (i = 3; i < narg; i++) {
+ if (strcmp(arg[i],"NULL") == 0) {
+ map[i-2] = -1;
+ continue;
+ }
+ for (j = 0; j < nelements; j++)
+ if (strcmp(arg[i],elements[j]) == 0) break;
+ map[i-2] = j;
+ if (j == nelements) {
+ n = strlen(arg[i]) + 1;
+ elements[j] = new char[n];
+ strcpy(elements[j],arg[i]);
+ nelements++;
+ }
+ }
+
+
+ read_file(arg[2]);
+
+ double cut_one = cut_global;
+
+ int count = 0;
+ for (int i = ilo; i <= ihi; i++) {
+ for (int j = MAX(jlo,i); j <= jhi; j++) {
+ cut[i][j] = cut_one;
+ setflag[i][j] = 1;
+ count++;
+ }
+ }
+
+ if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
+}
+
+
+/* ----------------------------------------------------------------------
+ init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+
+double PairILPGrapheneHBN::init_one(int i, int j)
+{
+ if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set");
+
+ if (offset_flag && (cut[i][j] > 0.0)) {
+ int iparam_ij = elem2param[map[i]][map[j]];
+ Param& p = params[iparam_ij];
+ offset[i][j] = -p.C6*pow(1.0/cut[i][j],6)/(1.0 + exp(-p.d*(cut[i][j]/p.seff - 1.0)));
+ } else offset[i][j] = 0.0;
+ offset[j][i] = offset[i][j];
+
+ return cut[i][j];
+}
+
+/* ----------------------------------------------------------------------
+ read Interlayer potential file
+------------------------------------------------------------------------- */
+
+void PairILPGrapheneHBN::read_file(char *filename)
+{
+ int params_per_line = 13;
+ char **words = new char*[params_per_line+1];
+ memory->sfree(params);
+ params = NULL;
+ nparams = maxparam = 0;
+
+ // open file on proc 0
+
+ FILE *fp;
+ if (comm->me == 0) {
+ fp = force->open_potential(filename);
+ if (fp == NULL) {
+ char str[128];
+ sprintf(str,"Cannot open ILP potential file %s",filename);
+ error->one(FLERR,str);
+ }
+ }
+
+ // read each line out of file, skipping blank lines or leading '#'
+ // store line of params if all 3 element tags are in element list
+
+ int i,j,n,m,nwords,ielement,jelement;
+ char line[MAXLINE],*ptr;
+ int eof = 0;
+
+ while (1) {
+ if (comm->me == 0) {
+ ptr = fgets(line,MAXLINE,fp);
+ if (ptr == NULL) {
+ eof = 1;
+ fclose(fp);
+ } else n = strlen(line) + 1;
+ }
+ MPI_Bcast(&eof,1,MPI_INT,0,world);
+ if (eof) break;
+ MPI_Bcast(&n,1,MPI_INT,0,world);
+ MPI_Bcast(line,n,MPI_CHAR,0,world);
+
+ // strip comment, skip line if blank
+
+ if ((ptr = strchr(line,'#'))) *ptr = '\0';
+ nwords = atom->count_words(line);
+ if (nwords == 0) continue;
+
+ // concatenate additional lines until have params_per_line words
+
+ while (nwords < params_per_line) {
+ n = strlen(line);
+ if (comm->me == 0) {
+ ptr = fgets(&line[n],MAXLINE-n,fp);
+ if (ptr == NULL) {
+ eof = 1;
+ fclose(fp);
+ } else n = strlen(line) + 1;
+ }
+ MPI_Bcast(&eof,1,MPI_INT,0,world);
+ if (eof) break;
+ MPI_Bcast(&n,1,MPI_INT,0,world);
+ MPI_Bcast(line,n,MPI_CHAR,0,world);
+ if ((ptr = strchr(line,'#'))) *ptr = '\0';
+ nwords = atom->count_words(line);
+ }
+
+ if (nwords != params_per_line)
+ error->all(FLERR,"Insufficient format in ILP potential file");
+
+ // words = ptrs to all words in line
+
+ nwords = 0;
+ words[nwords++] = strtok(line," \t\n\r\f");
+ while ((words[nwords++] = strtok(NULL," \t\n\r\f"))) continue;
+
+ // ielement,jelement = 1st args
+ // if these 2 args are in element list, then parse this line
+ // else skip to next line (continue)
+
+ for (ielement = 0; ielement < nelements; ielement++)
+ if (strcmp(words[0],elements[ielement]) == 0) break;
+ if (ielement == nelements) continue;
+ for (jelement = 0; jelement < nelements; jelement++)
+ if (strcmp(words[1],elements[jelement]) == 0) break;
+ if (jelement == nelements) continue;
+
+ // load up parameter settings and error check their values
+
+ if (nparams == maxparam) {
+ maxparam += DELTA;
+ params = (Param *) memory->srealloc(params,maxparam*sizeof(Param),
+ "pair:params");
+ }
+
+ params[nparams].ielement = ielement;
+ params[nparams].jelement = jelement;
+ params[nparams].z0 = atof(words[2]);
+ params[nparams].alpha = atof(words[3]);
+ params[nparams].delta = atof(words[4]);
+ params[nparams].epsilon = atof(words[5]);
+ params[nparams].C = atof(words[6]);
+ params[nparams].d = atof(words[7]);
+ params[nparams].sR = atof(words[8]);
+ params[nparams].reff = atof(words[9]);
+ params[nparams].C6 = atof(words[10]);
+ // S provides a convenient scaling of all energies
+ params[nparams].S = atof(words[11]);
+ params[nparams].rcut = atof(words[12]);
+
+ // energies in meV further scaled by S
+ // S = 43.3634 meV = 1 kcal/mol
+ double meV = 1e-3*params[nparams].S;
+ params[nparams].C *= meV;
+ params[nparams].C6 *= meV;
+ params[nparams].epsilon *= meV;
+
+ // precompute some quantities
+ params[nparams].delta2inv = pow(params[nparams].delta,-2.0);
+ params[nparams].lambda = params[nparams].alpha/params[nparams].z0;
+ params[nparams].seff = params[nparams].sR * params[nparams].reff;
+
+ nparams++;
+ }
+ memory->destroy(elem2param);
+ memory->destroy(cutILPsq);
+ memory->create(elem2param,nelements,nelements,"pair:elem2param");
+ memory->create(cutILPsq,nelements,nelements,"pair:cutILPsq");
+ for (i = 0; i < nelements; i++) {
+ for (j = 0; j < nelements; j++) {
+ n = -1;
+ for (m = 0; m < nparams; m++) {
+ if (i == params[m].ielement && j == params[m].jelement) {
+ if (n >= 0) error->all(FLERR,"Potential file has duplicate entry");
+ n = m;
+ }
+ }
+ if (n < 0) error->all(FLERR,"Potential file is missing an entry");
+ elem2param[i][j] = n;
+ cutILPsq[i][j] = params[n].rcut*params[n].rcut;
+ }
+ }
+ delete [] words;
+}
+
+/* ---------------------------------------------------------------------- */
+
+double PairILPGrapheneHBN::single(int i, int j, int itype, int jtype, double rsq,
+ double factor_coul, double factor_lj,
+ double &fforce)
+{
+ double r,r2inv,r6inv,r8inv,forcelj,philj,fpair;
+ double Tap,dTap,Vkc,TSvdw,TSvdw2inv;
+
+ int iparam_ij = elem2param[map[itype]][map[jtype]];
+ Param& p = params[iparam_ij];
+
+ r = sqrt(rsq);
+ // turn on/off taper function
+ if (tap_flag) {
+ Tap = calc_Tap(r,sqrt(cutsq[itype][jtype]));
+ dTap = calc_dTap(r,sqrt(cutsq[itype][jtype]));
+ } else {Tap = 1.0; dTap = 0.0;}
+
+ r2inv = 1.0/rsq;
+ r6inv = r2inv*r2inv*r2inv;
+ r8inv = r2inv*r6inv;
+
+ TSvdw = 1.0 + exp(-p.d*(r/p.seff - 1.0));
+ TSvdw2inv = pow(TSvdw,-2.0);
+ Vkc = -p.C6*r6inv/TSvdw;
+ // derivatives
+ fpair = -6.0*p.C6*r8inv/TSvdw + p.d/p.seff*p.C6*(TSvdw - 1.0)*r6inv*TSvdw2inv/r;
+ forcelj = fpair;
+ fforce = factor_lj*(forcelj*Tap - Vkc*dTap/r);
+
+ philj = Vkc*Tap;
+ return factor_lj*philj;
+}
+
+
+/* ---------------------------------------------------------------------- */
+
+int PairILPGrapheneHBN::pack_forward_comm(int n, int *list, double *buf,
+ int pbc_flag, int *pbc)
+{
+ int i,j,m,id,ip,l;
+
+ m = 0;
+ for (i = 0; i < n; i++) {
+ j = list[i];
+ buf[m++] = normal[j][0];
+ buf[m++] = normal[j][1];
+ buf[m++] = normal[j][2];
+ buf[m++] = dnormdri[0][0][j];
+ buf[m++] = dnormdri[0][1][j];
+ buf[m++] = dnormdri[0][2][j];
+ buf[m++] = dnormdri[1][0][j];
+ buf[m++] = dnormdri[1][1][j];
+ buf[m++] = dnormdri[1][2][j];
+ buf[m++] = dnormdri[2][0][j];
+ buf[m++] = dnormdri[2][1][j];
+ buf[m++] = dnormdri[2][2][j];
+ for (l = 0; l < 3; l++){
+ for (id = 0; id < 3; id++){
+ for (ip = 0; ip < 3; ip++){
+ buf[m++] = dnormal[id][ip][l][j];
+ }
+ }
+ }
+ }
+ return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairILPGrapheneHBN::unpack_forward_comm(int n, int first, double *buf)
+{
+ int i,m,last,id,ip,l;
+
+ m = 0;
+ last = first + n;
+ for (i = first; i < last; i++) {
+ normal[i][0] = buf[m++];
+ normal[i][1] = buf[m++];
+ normal[i][2] = buf[m++];
+ dnormdri[0][0][i] = buf[m++];
+ dnormdri[0][1][i] = buf[m++];
+ dnormdri[0][2][i] = buf[m++];
+ dnormdri[1][0][i] = buf[m++];
+ dnormdri[1][1][i] = buf[m++];
+ dnormdri[1][2][i] = buf[m++];
+ dnormdri[2][0][i] = buf[m++];
+ dnormdri[2][1][i] = buf[m++];
+ dnormdri[2][2][i] = buf[m++];
+ for (l = 0; l < 3; l++){
+ for (id = 0; id < 3; id++){
+ for (ip = 0; ip < 3; ip++){
+ dnormal[id][ip][l][i] = buf[m++];
+ }
+ }
+ }
+ }
+}
+
+/* ---------------------------------------------------------------------- */
diff --git a/src/USER-MISC/pair_ilp_graphene_hbn.h b/src/USER-MISC/pair_ilp_graphene_hbn.h
new file mode 100644
index 0000000000000000000000000000000000000000..3ced305429ad647387721672010ef7df5b0d356a
--- /dev/null
+++ b/src/USER-MISC/pair_ilp_graphene_hbn.h
@@ -0,0 +1,143 @@
+/* ----------------------------------------------------------------------
+ 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.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(ilp/graphene/hbn,PairILPGrapheneHBN)
+
+#else
+
+#ifndef LMP_PAIR_ILP_GRAPHENE_HBN_H
+#define LMP_PAIR_ILP_GRAPHENE_HBN_H
+
+#include "pair.h"
+#include "my_page.h"
+#include <math.h>
+
+namespace LAMMPS_NS {
+
+class PairILPGrapheneHBN : public Pair {
+ public:
+ PairILPGrapheneHBN(class LAMMPS *);
+ virtual ~PairILPGrapheneHBN();
+
+ virtual void compute(int, int);
+ void settings(int, char **);
+ void coeff(int, char **);
+ double init_one(int, int);
+ void init_style();
+ void calc_normal();
+ int pack_forward_comm(int, int *, double *, int, int *);
+ void unpack_forward_comm(int, int, double *);
+ double single(int, int, int, int, double, double, double, double &);
+
+ protected:
+ int me;
+ int maxlocal; // size of numneigh, firstneigh arrays
+ int pgsize; // size of neighbor page
+ int oneatom; // max # of neighbors for one atom
+ MyPage<int> *ipage; // neighbor list pages
+ int *ILP_numneigh; // # of pair neighbors for each atom
+ int **ILP_firstneigh; // ptr to 1st neighbor of each atom
+ int tap_flag; // flag to turn on/off taper function
+
+ struct Param {
+ double z0,alpha,epsilon,C,delta,d,sR,reff,C6,S;
+ double delta2inv,seff,lambda,rcut;
+ int ielement,jelement;
+ };
+ Param *params; // parameter set for I-J interactions
+ char **elements; // names of unique elements
+ int **elem2param; // mapping from element pairs to parameters
+ int *map; // mapping from atom types to elements
+ int nelements; // # of unique elements
+ int nparams; // # of stored parameter sets
+ int maxparam; // max # of parameter sets
+ int nmax; // max # of atoms
+
+ double cut_global;
+ double cut_normal;
+ double **cut;
+ double **cutILPsq; // mapping the cutoff from element pairs to parameters
+ double **offset;
+ double **normal;
+ double ***dnormdri;
+ double ****dnormal;
+
+ void read_file( char * );
+ void allocate();
+ void ILP_neigh();
+
+ /* ----Calculate the long-range cutoff term */
+ inline double calc_Tap(double r_ij, double Rcut) {
+ double Tap,r;
+ double Tap_coeff[8] = {1.0,0.0,0.0,0.0,-35.0,84.0,-70.0,20.0};
+
+ r = r_ij/Rcut;
+ if(r >= 1.0) {Tap = 0.0;}
+ else {
+ Tap = Tap_coeff[7] * r + Tap_coeff[6];
+ Tap = Tap * r + Tap_coeff[5];
+ Tap = Tap * r + Tap_coeff[4];
+ Tap = Tap * r + Tap_coeff[3];
+ Tap = Tap * r + Tap_coeff[2];
+ Tap = Tap * r + Tap_coeff[1];
+ Tap = Tap * r + Tap_coeff[0];
+ }
+ return(Tap);
+}
+
+ /* ----Calculate the derivatives of long-range cutoff term */
+ inline double calc_dTap(double r_ij, double Rcut) {
+ double dTap,r;
+ double Tap_coeff[8] = {1.0,0.0,0.0,0.0,-35.0,84.0,-70.0,20.0};
+
+ r = r_ij/Rcut;
+ if(r >= 1.0) {dTap = 0.0;}
+ else {
+ dTap = 7.0*Tap_coeff[7] * r + 6.0*Tap_coeff[6];
+ dTap = dTap * r + 5.0*Tap_coeff[5];
+ dTap = dTap * r + 4.0*Tap_coeff[4];
+ dTap = dTap * r + 3.0*Tap_coeff[3];
+ dTap = dTap * r + 2.0*Tap_coeff[2];
+ dTap = dTap * r + Tap_coeff[1];
+ dTap = dTap/Rcut;
+ }
+ return(dTap);
+ }
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory. Check the input script syntax and compare to the
+documentation for the command. You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Incorrect args for pair coefficients
+
+Self-explanatory. Check the input script or data file.
+
+E: All pair coeffs are not set
+
+All pair coefficients must be set in the data file or by the
+pair_coeff command before running a simulation.
+
+*/
+
diff --git a/src/USER-MISC/pair_kolmogorov_crespi_full.cpp b/src/USER-MISC/pair_kolmogorov_crespi_full.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..a7eebe0b3f3162a210b63ba4a11a6a9179749d55
--- /dev/null
+++ b/src/USER-MISC/pair_kolmogorov_crespi_full.cpp
@@ -0,0 +1,1112 @@
+/* ----------------------------------------------------------------------
+ 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.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+ Contributing author: Wengen Ouyang (Tel Aviv University)
+ e-mail: w.g.ouyang at gmail dot com
+ based on previous versions by Jaap Kroes
+
+ This is a complete version of the potential described in
+ [Kolmogorov & Crespi, Phys. Rev. B 71, 235415 (2005)]
+------------------------------------------------------------------------- */
+
+#include <math.h>
+#include <stdio.h>
+#include <stdlib.h>
+#include <string.h>
+#include <mpi.h>
+#include "pair_kolmogorov_crespi_full.h"
+#include "atom.h"
+#include "comm.h"
+#include "force.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "neigh_request.h"
+#include "my_page.h"
+#include "memory.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+
+#define MAXLINE 1024
+#define DELTA 4
+#define PGDELTA 1
+
+/* ---------------------------------------------------------------------- */
+
+PairKolmogorovCrespiFull::PairKolmogorovCrespiFull(LAMMPS *lmp) : Pair(lmp)
+{
+ writedata = 1;
+
+ // initialize element to parameter maps
+ nelements = 0;
+ elements = NULL;
+ nparams = maxparam = 0;
+ params = NULL;
+ elem2param = NULL;
+ cutKCsq = NULL;
+ map = NULL;
+
+ nmax = 0;
+ maxlocal = 0;
+ KC_numneigh = NULL;
+ KC_firstneigh = NULL;
+ ipage = NULL;
+ pgsize = oneatom = 0;
+
+ normal = NULL;
+ dnormal = NULL;
+ dnormdri = NULL;
+
+ // always compute energy offset
+ offset_flag = 1;
+
+ // set comm size needed by this Pair
+ comm_forward = 39;
+ tap_flag = 0;
+}
+
+/* ---------------------------------------------------------------------- */
+
+PairKolmogorovCrespiFull::~PairKolmogorovCrespiFull()
+{
+ memory->destroy(KC_numneigh);
+ memory->sfree(KC_firstneigh);
+ delete [] ipage;
+ memory->destroy(normal);
+ memory->destroy(dnormal);
+ memory->destroy(dnormdri);
+
+ if (allocated) {
+ memory->destroy(setflag);
+ memory->destroy(cutsq);
+ memory->destroy(cut);
+ memory->destroy(offset);
+ }
+
+ if (elements)
+ for (int i = 0; i < nelements; i++) delete [] elements[i];
+ delete [] elements;
+ memory->destroy(params);
+ memory->destroy(elem2param);
+ memory->destroy(cutKCsq);
+ if (allocated) delete [] map;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairKolmogorovCrespiFull::compute(int eflag, int vflag)
+{
+ int i,j,ii,jj,inum,jnum,itype,jtype,k,l,kk,ll;
+ tagint itag,jtag;
+ double prodnorm1,prodnorm2,fkcx,fkcy,fkcz;
+ double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair,fpair1,fpair2;
+ double rsq,r,rhosq1,rhosq2,exp0,exp1,exp2,r2inv,r6inv,r8inv,Tap,dTap,Vkc;
+ double frho1,frho2,sumC1,sumC2,sumC11,sumC22,sumCff,fsum,rdsq1,rdsq2;
+ int *ilist,*jlist,*numneigh,**firstneigh;
+ int *KC_neighs_i,*KC_neighs_j;
+
+ evdwl = 0.0;
+ if (eflag || vflag) ev_setup(eflag,vflag);
+ else evflag = vflag_fdotr = 0;
+
+ double **x = atom->x;
+ double **f = atom->f;
+ int *type = atom->type;
+ tagint *tag = atom->tag;
+ int nlocal = atom->nlocal;
+ int newton_pair = force->newton_pair;
+ double dprodnorm1[3] = {0.0, 0.0, 0.0};
+ double dprodnorm2[3] = {0.0, 0.0, 0.0};
+ double fp1[3] = {0.0, 0.0, 0.0};
+ double fp2[3] = {0.0, 0.0, 0.0};
+ double fprod1[3] = {0.0, 0.0, 0.0};
+ double fprod2[3] = {0.0, 0.0, 0.0};
+
+ inum = list->inum;
+ ilist = list->ilist;
+ numneigh = list->numneigh;
+ firstneigh = list->firstneigh;
+ // Build full neighbor list
+ KC_neigh();
+ // Calculate the normals
+ calc_normal();
+
+ // communicate the normal vector and its derivatives
+ comm->forward_comm_pair(this);
+
+ // loop over neighbors of my atoms
+ for (ii = 0; ii < inum; ii++) {
+ i = ilist[ii];
+ itag = tag[i];
+ xtmp = x[i][0];
+ ytmp = x[i][1];
+ ztmp = x[i][2];
+ itype = type[i];
+ jlist = firstneigh[i];
+ jnum = numneigh[i];
+
+ for (jj = 0; jj < jnum; jj++) {
+ j = jlist[jj];
+ j &= NEIGHMASK;
+ jtype = type[j];
+ jtag = tag[j];
+
+ // two-body interactions from full neighbor list, skip half of them
+ if (itag > jtag) {
+ if ((itag+jtag) % 2 == 0) continue;
+ } else if (itag < jtag) {
+ if ((itag+jtag) % 2 == 1) continue;
+ } else {
+ if (x[j][2] < ztmp) continue;
+ if (x[j][2] == ztmp && x[j][1] < ytmp) continue;
+ if (x[j][2] == ztmp && x[j][1] == ytmp && x[j][0] < xtmp) continue;
+ }
+
+ delx = xtmp - x[j][0];
+ dely = ytmp - x[j][1];
+ delz = ztmp - x[j][2];
+ rsq = delx*delx + dely*dely + delz*delz;
+
+ // only include the interation between different layers
+ if (rsq < cutsq[itype][jtype] && atom->molecule[i] != atom->molecule[j]) {
+
+ int iparam_ij = elem2param[map[itype]][map[jtype]];
+ Param& p = params[iparam_ij];
+
+ r = sqrt(rsq);
+ r2inv = 1.0/rsq;
+ r6inv = r2inv*r2inv*r2inv;
+ r8inv = r2inv*r6inv;
+ // turn on/off taper function
+ if (tap_flag) {
+ Tap = calc_Tap(r,sqrt(cutsq[itype][jtype]));
+ dTap = calc_dTap(r,sqrt(cutsq[itype][jtype]));
+ } else {Tap = 1.0; dTap = 0.0;}
+
+ // Calculate the transverse distance
+ // note that rho_ij does not equal to rho_ji except when normals are all along z
+ prodnorm1 = normal[i][0]*delx + normal[i][1]*dely + normal[i][2]*delz;
+ prodnorm2 = normal[j][0]*delx + normal[j][1]*dely + normal[j][2]*delz;
+ rhosq1 = rsq - prodnorm1*prodnorm1; // rho_ij
+ rhosq2 = rsq - prodnorm2*prodnorm2; // rho_ji
+ rdsq1 = rhosq1*p.delta2inv; // (rho_ij/delta)^2
+ rdsq2 = rhosq2*p.delta2inv; // (rho_ji/delta)^2
+
+ // store exponents
+ exp0 = exp(-p.lambda*(r-p.z0));
+ exp1 = exp(-rdsq1);
+ exp2 = exp(-rdsq2);
+
+ sumC1 = p.C0 + p.C2*rdsq1 + p.C4*rdsq1*rdsq1;
+ sumC2 = p.C0 + p.C2*rdsq2 + p.C4*rdsq2*rdsq2;
+ sumC11 = (p.C2 + 2.0*p.C4*rdsq1)*p.delta2inv;
+ sumC22 = (p.C2 + 2.0*p.C4*rdsq2)*p.delta2inv;
+ frho1 = exp1*sumC1;
+ frho2 = exp2*sumC2;
+ sumCff = p.C + frho1 + frho2;
+ Vkc = -p.A*p.z06*r6inv + exp0*sumCff;
+
+ // derivatives
+ fpair = -6.0*p.A*p.z06*r8inv + p.lambda*exp0/r*sumCff;
+ fpair1 = 2.0*exp0*exp1*(p.delta2inv*sumC1 - sumC11);
+ fpair2 = 2.0*exp0*exp2*(p.delta2inv*sumC2 - sumC22);
+ fsum = fpair + fpair1 + fpair2;
+ // derivatives of the product of rij and ni, the result is a vector
+ dprodnorm1[0] = dnormdri[0][0][i]*delx + dnormdri[1][0][i]*dely + dnormdri[2][0][i]*delz;
+ dprodnorm1[1] = dnormdri[0][1][i]*delx + dnormdri[1][1][i]*dely + dnormdri[2][1][i]*delz;
+ dprodnorm1[2] = dnormdri[0][2][i]*delx + dnormdri[1][2][i]*dely + dnormdri[2][2][i]*delz;
+ // derivatives of the product of rji and nj, the result is a vector
+ dprodnorm2[0] = dnormdri[0][0][j]*delx + dnormdri[1][0][j]*dely + dnormdri[2][0][j]*delz;
+ dprodnorm2[1] = dnormdri[0][1][j]*delx + dnormdri[1][1][j]*dely + dnormdri[2][1][j]*delz;
+ dprodnorm2[2] = dnormdri[0][2][j]*delx + dnormdri[1][2][j]*dely + dnormdri[2][2][j]*delz;
+ fp1[0] = prodnorm1*normal[i][0]*fpair1;
+ fp1[1] = prodnorm1*normal[i][1]*fpair1;
+ fp1[2] = prodnorm1*normal[i][2]*fpair1;
+ fp2[0] = prodnorm2*normal[j][0]*fpair2;
+ fp2[1] = prodnorm2*normal[j][1]*fpair2;
+ fp2[2] = prodnorm2*normal[j][2]*fpair2;
+ fprod1[0] = prodnorm1*dprodnorm1[0]*fpair1;
+ fprod1[1] = prodnorm1*dprodnorm1[1]*fpair1;
+ fprod1[2] = prodnorm1*dprodnorm1[2]*fpair1;
+ fprod2[0] = prodnorm2*dprodnorm2[0]*fpair2;
+ fprod2[1] = prodnorm2*dprodnorm2[1]*fpair2;
+ fprod2[2] = prodnorm2*dprodnorm2[2]*fpair2;
+ fkcx = (delx*fsum - fp1[0] - fp2[0])*Tap - Vkc*dTap*delx/r;
+ fkcy = (dely*fsum - fp1[1] - fp2[1])*Tap - Vkc*dTap*dely/r;
+ fkcz = (delz*fsum - fp1[2] - fp2[2])*Tap - Vkc*dTap*delz/r;
+
+ f[i][0] += fkcx - fprod1[0]*Tap;
+ f[i][1] += fkcy - fprod1[1]*Tap;
+ f[i][2] += fkcz - fprod1[2]*Tap;
+ if (newton_pair || j < nlocal) {
+ f[j][0] -= fkcx + fprod2[0]*Tap;
+ f[j][1] -= fkcy + fprod2[1]*Tap;
+ f[j][2] -= fkcz + fprod2[2]*Tap;
+ }
+
+ // calculate the forces acted on the neighbors of atom i from atom j
+ KC_neighs_i = KC_firstneigh[i];
+ for (kk = 0; kk < KC_numneigh[i]; kk++) {
+ k = KC_neighs_i[kk];
+ if (k == i) continue;
+ // derivatives of the product of rij and ni respect to rk, k=0,1,2, where atom k is the neighbors of atom i
+ dprodnorm1[0] = dnormal[0][0][kk][i]*delx + dnormal[1][0][kk][i]*dely + dnormal[2][0][kk][i]*delz;
+ dprodnorm1[1] = dnormal[0][1][kk][i]*delx + dnormal[1][1][kk][i]*dely + dnormal[2][1][kk][i]*delz;
+ dprodnorm1[2] = dnormal[0][2][kk][i]*delx + dnormal[1][2][kk][i]*dely + dnormal[2][2][kk][i]*delz;
+ f[k][0] += (-prodnorm1*dprodnorm1[0]*fpair1)*Tap;
+ f[k][1] += (-prodnorm1*dprodnorm1[1]*fpair1)*Tap;
+ f[k][2] += (-prodnorm1*dprodnorm1[2]*fpair1)*Tap;
+ }
+
+ // calculate the forces acted on the neighbors of atom j from atom i
+ KC_neighs_j = KC_firstneigh[j];
+ for (ll = 0; ll < KC_numneigh[j]; ll++) {
+ l = KC_neighs_j[ll];
+ if (l == j) continue;
+ if (newton_pair || l < nlocal) {
+ // derivatives of the product of rji and nj respect to rl, l=0,1,2, where atom l is the neighbors of atom j
+ dprodnorm2[0] = dnormal[0][0][ll][j]*delx + dnormal[1][0][ll][j]*dely + dnormal[2][0][ll][j]*delz;
+ dprodnorm2[1] = dnormal[0][1][ll][j]*delx + dnormal[1][1][ll][j]*dely + dnormal[2][1][ll][j]*delz;
+ dprodnorm2[2] = dnormal[0][2][ll][j]*delx + dnormal[1][2][ll][j]*dely + dnormal[2][2][ll][j]*delz;
+ f[l][0] += (-prodnorm2*dprodnorm2[0]*fpair2)*Tap;
+ f[l][1] += (-prodnorm2*dprodnorm2[1]*fpair2)*Tap;
+ f[l][2] += (-prodnorm2*dprodnorm2[2]*fpair2)*Tap;
+ }
+ }
+
+ if (eflag) {
+ if (tap_flag) evdwl = Tap*Vkc;
+ else evdwl = Vkc - offset[itype][jtype];
+ }
+
+ if (evflag){
+ ev_tally_xyz(i,j,nlocal,newton_pair,evdwl,0,
+ fkcx,fkcy,fkcz,delx,dely,delz);
+ }
+ }
+ }
+ }
+ if (vflag_fdotr) virial_fdotr_compute();
+}
+
+/* ----------------------------------------------------------------------
+ Calculate the normals for each atom
+------------------------------------------------------------------------- */
+void PairKolmogorovCrespiFull::calc_normal()
+{
+ int i,j,ii,jj,inum,jnum;
+ int cont,id,ip,m;
+ double nn,xtp,ytp,ztp,delx,dely,delz,nn2;
+ int *ilist,*jlist;
+ double pv12[3],pv31[3],pv23[3],n1[3],dni[3],dnn[3][3],vet[3][3],dpvdri[3][3];
+ double dn1[3][3][3],dpv12[3][3][3],dpv23[3][3][3],dpv31[3][3][3];
+
+ double **x = atom->x;
+
+ // grow normal array if necessary
+
+ if (atom->nmax > nmax) {
+ memory->destroy(normal);
+ memory->destroy(dnormal);
+ memory->destroy(dnormdri);
+ nmax = atom->nmax;
+ memory->create(normal,nmax,3,"KolmogorovCrespiFull:normal");
+ memory->create(dnormdri,3,3,nmax,"KolmogorovCrespiFull:dnormdri");
+ memory->create(dnormal,3,3,3,nmax,"KolmogorovCrespiFull:dnormal");
+ }
+
+ inum = list->inum;
+ ilist = list->ilist;
+ //Calculate normals
+ for (ii = 0; ii < inum; ii++) {
+ i = ilist[ii];
+ xtp = x[i][0];
+ ytp = x[i][1];
+ ztp = x[i][2];
+
+ // Initialize the arrays
+ for (id = 0; id < 3; id++){
+ pv12[id] = 0.0;
+ pv31[id] = 0.0;
+ pv23[id] = 0.0;
+ n1[id] = 0.0;
+ dni[id] = 0.0;
+ normal[i][id] = 0.0;
+ for (ip = 0; ip < 3; ip++){
+ vet[ip][id] = 0.0;
+ dnn[ip][id] = 0.0;
+ dpvdri[ip][id] = 0.0;
+ dnormdri[ip][id][i] = 0.0;
+ for (m = 0; m < 3; m++){
+ dpv12[ip][id][m] = 0.0;
+ dpv31[ip][id][m] = 0.0;
+ dpv23[ip][id][m] = 0.0;
+ dn1[ip][id][m] = 0.0;
+ dnormal[ip][id][m][i] = 0.0;
+ }
+ }
+ }
+
+ cont = 0;
+ jlist = KC_firstneigh[i];
+ jnum = KC_numneigh[i];
+ for (jj = 0; jj < jnum; jj++) {
+ j = jlist[jj];
+ j &= NEIGHMASK;
+
+ delx = x[j][0] - xtp;
+ dely = x[j][1] - ytp;
+ delz = x[j][2] - ztp;
+ vet[cont][0] = delx;
+ vet[cont][1] = dely;
+ vet[cont][2] = delz;
+ cont++;
+ }
+
+ if (cont <= 1) {
+ normal[i][0] = 0.0;
+ normal[i][1] = 0.0;
+ normal[i][2] = 1.0;
+ // derivatives of normal vector is zero
+ for (id = 0; id < 3; id++){
+ for (ip = 0; ip < 3; ip++){
+ dnormdri[id][ip][i] = 0.0;
+ for (m = 0; m < 3; m++){
+ dnormal[id][ip][m][i] = 0.0;
+ }
+ }
+ }
+ }
+ else if (cont == 2) {
+ // for the atoms at the edge who has only two neighbor atoms
+ pv12[0] = vet[0][1]*vet[1][2] - vet[1][1]*vet[0][2];
+ pv12[1] = vet[0][2]*vet[1][0] - vet[1][2]*vet[0][0];
+ pv12[2] = vet[0][0]*vet[1][1] - vet[1][0]*vet[0][1];
+ dpvdri[0][0] = 0.0;
+ dpvdri[0][1] = vet[0][2]-vet[1][2];
+ dpvdri[0][2] = vet[1][1]-vet[0][1];
+ dpvdri[1][0] = vet[1][2]-vet[0][2];
+ dpvdri[1][1] = 0.0;
+ dpvdri[1][2] = vet[0][0]-vet[1][0];
+ dpvdri[2][0] = vet[0][1]-vet[1][1];
+ dpvdri[2][1] = vet[1][0]-vet[0][0];
+ dpvdri[2][2] = 0.0;
+
+ // derivatives respect to the first neighbor, atom k
+ dpv12[0][0][0] = 0.0;
+ dpv12[0][1][0] = vet[1][2];
+ dpv12[0][2][0] = -vet[1][1];
+ dpv12[1][0][0] = -vet[1][2];
+ dpv12[1][1][0] = 0.0;
+ dpv12[1][2][0] = vet[1][0];
+ dpv12[2][0][0] = vet[1][1];
+ dpv12[2][1][0] = -vet[1][0];
+ dpv12[2][2][0] = 0.0;
+
+ // derivatives respect to the second neighbor, atom l
+ dpv12[0][0][1] = 0.0;
+ dpv12[0][1][1] = -vet[0][2];
+ dpv12[0][2][1] = vet[0][1];
+ dpv12[1][0][1] = vet[0][2];
+ dpv12[1][1][1] = 0.0;
+ dpv12[1][2][1] = -vet[0][0];
+ dpv12[2][0][1] = -vet[0][1];
+ dpv12[2][1][1] = vet[0][0];
+ dpv12[2][2][1] = 0.0;
+
+ // derivatives respect to the third neighbor, atom n
+ for (id = 0; id < 3; id++){
+ for (ip = 0; ip < 3; ip++){
+ dpv12[id][ip][2] = 0.0;
+ }
+ }
+
+ n1[0] = pv12[0];
+ n1[1] = pv12[1];
+ n1[2] = pv12[2];
+ // the magnitude of the normal vector
+ nn2 = n1[0]*n1[0] + n1[1]*n1[1] + n1[2]*n1[2];
+ nn = sqrt(nn2);
+ if (nn == 0) error->all(FLERR,"The magnitude of the normal vector is zero");
+ // the unit normal vector
+ normal[i][0] = n1[0]/nn;
+ normal[i][1] = n1[1]/nn;
+ normal[i][2] = n1[2]/nn;
+ // derivatives of nn, dnn:3x1 vector
+ dni[0] = (n1[0]*dpvdri[0][0] + n1[1]*dpvdri[1][0] + n1[2]*dpvdri[2][0])/nn;
+ dni[1] = (n1[0]*dpvdri[0][1] + n1[1]*dpvdri[1][1] + n1[2]*dpvdri[2][1])/nn;
+ dni[2] = (n1[0]*dpvdri[0][2] + n1[1]*dpvdri[1][2] + n1[2]*dpvdri[2][2])/nn;
+ // derivatives of unit vector ni respect to ri, the result is 3x3 matrix
+ for (id = 0; id < 3; id++){
+ for (ip = 0; ip < 3; ip++){
+ dnormdri[id][ip][i] = dpvdri[id][ip]/nn - n1[id]*dni[ip]/nn2;
+ }
+ }
+
+ // derivatives of non-normalized normal vector, dn1:3x3x3 array
+ for (id = 0; id < 3; id++){
+ for (ip = 0; ip < 3; ip++){
+ for (m = 0; m < 3; m++){
+ dn1[id][ip][m] = dpv12[id][ip][m];
+ }
+ }
+ }
+ // derivatives of nn, dnn:3x3 vector
+ // dnn[id][m]: the derivative of nn respect to r[id][m], id,m=0,1,2
+ // r[id][m]: the id's component of atom m
+ for (m = 0; m < 3; m++){
+ for (id = 0; id < 3; id++){
+ dnn[id][m] = (n1[0]*dn1[0][id][m] + n1[1]*dn1[1][id][m] + n1[2]*dn1[2][id][m])/nn;
+ }
+ }
+ // dnormal[id][ip][m][i]: the derivative of normal[id] respect to r[ip][m], id,ip=0,1,2
+ // for atom m, which is a neighbor atom of atom i, m=0,jnum-1
+ for (m = 0; m < 3; m++){
+ for (id = 0; id < 3; id++){
+ for (ip = 0; ip < 3; ip++){
+ dnormal[id][ip][m][i] = dn1[id][ip][m]/nn - n1[id]*dnn[ip][m]/nn2;
+ }
+ }
+ }
+ }
+//##############################################################################################
+
+ else if(cont == 3) {
+ // for the atoms at the edge who has only two neighbor atoms
+ pv12[0] = vet[0][1]*vet[1][2] - vet[1][1]*vet[0][2];
+ pv12[1] = vet[0][2]*vet[1][0] - vet[1][2]*vet[0][0];
+ pv12[2] = vet[0][0]*vet[1][1] - vet[1][0]*vet[0][1];
+ // derivatives respect to the first neighbor, atom k
+ dpv12[0][0][0] = 0.0;
+ dpv12[0][1][0] = vet[1][2];
+ dpv12[0][2][0] = -vet[1][1];
+ dpv12[1][0][0] = -vet[1][2];
+ dpv12[1][1][0] = 0.0;
+ dpv12[1][2][0] = vet[1][0];
+ dpv12[2][0][0] = vet[1][1];
+ dpv12[2][1][0] = -vet[1][0];
+ dpv12[2][2][0] = 0.0;
+ // derivatives respect to the second neighbor, atom l
+ dpv12[0][0][1] = 0.0;
+ dpv12[0][1][1] = -vet[0][2];
+ dpv12[0][2][1] = vet[0][1];
+ dpv12[1][0][1] = vet[0][2];
+ dpv12[1][1][1] = 0.0;
+ dpv12[1][2][1] = -vet[0][0];
+ dpv12[2][0][1] = -vet[0][1];
+ dpv12[2][1][1] = vet[0][0];
+ dpv12[2][2][1] = 0.0;
+
+ // derivatives respect to the third neighbor, atom n
+ for (id = 0; id < 3; id++){
+ for (ip = 0; ip < 3; ip++){
+ dpv12[id][ip][2] = 0.0;
+ }
+ }
+
+ pv31[0] = vet[2][1]*vet[0][2] - vet[0][1]*vet[2][2];
+ pv31[1] = vet[2][2]*vet[0][0] - vet[0][2]*vet[2][0];
+ pv31[2] = vet[2][0]*vet[0][1] - vet[0][0]*vet[2][1];
+ // derivatives respect to the first neighbor, atom k
+ dpv31[0][0][0] = 0.0;
+ dpv31[0][1][0] = -vet[2][2];
+ dpv31[0][2][0] = vet[2][1];
+ dpv31[1][0][0] = vet[2][2];
+ dpv31[1][1][0] = 0.0;
+ dpv31[1][2][0] = -vet[2][0];
+ dpv31[2][0][0] = -vet[2][1];
+ dpv31[2][1][0] = vet[2][0];
+ dpv31[2][2][0] = 0.0;
+ // derivatives respect to the third neighbor, atom n
+ dpv31[0][0][2] = 0.0;
+ dpv31[0][1][2] = vet[0][2];
+ dpv31[0][2][2] = -vet[0][1];
+ // derivatives of pv13[1] to rn
+ dpv31[1][0][2] = -vet[0][2];
+ dpv31[1][1][2] = 0.0;
+ dpv31[1][2][2] = vet[0][0];
+ // derivatives of pv13[2] to rn
+ dpv31[2][0][2] = vet[0][1];
+ dpv31[2][1][2] = -vet[0][0];
+ dpv31[2][2][2] = 0.0;
+
+ // derivatives respect to the second neighbor, atom l
+ for (id = 0; id < 3; id++){
+ for (ip = 0; ip < 3; ip++){
+ dpv31[id][ip][1] = 0.0;
+ }
+ }
+
+ pv23[0] = vet[1][1]*vet[2][2] - vet[2][1]*vet[1][2];
+ pv23[1] = vet[1][2]*vet[2][0] - vet[2][2]*vet[1][0];
+ pv23[2] = vet[1][0]*vet[2][1] - vet[2][0]*vet[1][1];
+ // derivatives respect to the second neighbor, atom k
+ for (id = 0; id < 3; id++){
+ for (ip = 0; ip < 3; ip++){
+ dpv23[id][ip][0] = 0.0;
+ }
+ }
+ // derivatives respect to the second neighbor, atom l
+ dpv23[0][0][1] = 0.0;
+ dpv23[0][1][1] = vet[2][2];
+ dpv23[0][2][1] = -vet[2][1];
+ dpv23[1][0][1] = -vet[2][2];
+ dpv23[1][1][1] = 0.0;
+ dpv23[1][2][1] = vet[2][0];
+ dpv23[2][0][1] = vet[2][1];
+ dpv23[2][1][1] = -vet[2][0];
+ dpv23[2][2][1] = 0.0;
+ // derivatives respect to the third neighbor, atom n
+ dpv23[0][0][2] = 0.0;
+ dpv23[0][1][2] = -vet[1][2];
+ dpv23[0][2][2] = vet[1][1];
+ dpv23[1][0][2] = vet[1][2];
+ dpv23[1][1][2] = 0.0;
+ dpv23[1][2][2] = -vet[1][0];
+ dpv23[2][0][2] = -vet[1][1];
+ dpv23[2][1][2] = vet[1][0];
+ dpv23[2][2][2] = 0.0;
+
+//############################################################################################
+ // average the normal vectors by using the 3 neighboring planes
+ n1[0] = (pv12[0] + pv31[0] + pv23[0])/cont;
+ n1[1] = (pv12[1] + pv31[1] + pv23[1])/cont;
+ n1[2] = (pv12[2] + pv31[2] + pv23[2])/cont;
+ // the magnitude of the normal vector
+ nn2 = n1[0]*n1[0] + n1[1]*n1[1] + n1[2]*n1[2];
+ nn = sqrt(nn2);
+ if (nn == 0) error->all(FLERR,"The magnitude of the normal vector is zero");
+ // the unit normal vector
+ normal[i][0] = n1[0]/nn;
+ normal[i][1] = n1[1]/nn;
+ normal[i][2] = n1[2]/nn;
+
+ // for the central atoms, dnormdri is always zero
+ for (id = 0; id < 3; id++){
+ for (ip = 0; ip < 3; ip++){
+ dnormdri[id][ip][i] = 0.0;
+ }
+ } // end of derivatives of normals respect to atom i
+
+ // derivatives of non-normalized normal vector, dn1:3x3x3 array
+ for (id = 0; id < 3; id++){
+ for (ip = 0; ip < 3; ip++){
+ for (m = 0; m < 3; m++){
+ dn1[id][ip][m] = (dpv12[id][ip][m] + dpv23[id][ip][m] + dpv31[id][ip][m])/cont;
+ }
+ }
+ }
+ // derivatives of nn, dnn:3x3 vector
+ // dnn[id][m]: the derivative of nn respect to r[id][m], id,m=0,1,2
+ // r[id][m]: the id's component of atom m
+ for (m = 0; m < 3; m++){
+ for (id = 0; id < 3; id++){
+ dnn[id][m] = (n1[0]*dn1[0][id][m] + n1[1]*dn1[1][id][m] + n1[2]*dn1[2][id][m])/nn;
+ }
+ }
+ // dnormal[id][ip][m][i]: the derivative of normal[id] respect to r[ip][m], id,ip=0,1,2
+ // for atom m, which is a neighbor atom of atom i, m=0,jnum-1
+ for (m = 0; m < 3; m++){
+ for (id = 0; id < 3; id++){
+ for (ip = 0; ip < 3; ip++){
+ dnormal[id][ip][m][i] = dn1[id][ip][m]/nn - n1[id]*dnn[ip][m]/nn2;
+ }
+ }
+ }
+ }
+ else {
+ error->all(FLERR,"There are too many neighbors for calculating normals");
+ }
+
+//##############################################################################################
+ }
+}
+
+/* ----------------------------------------------------------------------
+ init specific to this pair style
+------------------------------------------------------------------------- */
+
+void PairKolmogorovCrespiFull::init_style()
+{
+ if (force->newton_pair == 0)
+ error->all(FLERR,"Pair style KC requires newton pair on");
+
+ // need a full neighbor list, including neighbors of ghosts
+
+ int irequest = neighbor->request(this,instance_me);
+ neighbor->requests[irequest]->half = 0;
+ neighbor->requests[irequest]->full = 1;
+ neighbor->requests[irequest]->ghost = 1;
+
+ // local KC neighbor list
+ // create pages if first time or if neighbor pgsize/oneatom has changed
+
+ int create = 0;
+ if (ipage == NULL) create = 1;
+ if (pgsize != neighbor->pgsize) create = 1;
+ if (oneatom != neighbor->oneatom) create = 1;
+
+ if (create) {
+ delete [] ipage;
+ pgsize = neighbor->pgsize;
+ oneatom = neighbor->oneatom;
+
+ int nmypage= comm->nthreads;
+ ipage = new MyPage<int>[nmypage];
+ for (int i = 0; i < nmypage; i++)
+ ipage[i].init(oneatom,pgsize,PGDELTA);
+ }
+}
+
+
+/* ----------------------------------------------------------------------
+ create neighbor list from main neighbor list for calculating the normals
+------------------------------------------------------------------------- */
+
+void PairKolmogorovCrespiFull::KC_neigh()
+{
+ int i,j,ii,jj,n,allnum,jnum,itype,jtype;
+ double xtmp,ytmp,ztmp,delx,dely,delz,rsq;
+ int *ilist,*jlist,*numneigh,**firstneigh;
+ int *neighptr;
+
+ double **x = atom->x;
+ int *type = atom->type;
+
+ if (atom->nmax > maxlocal) {
+ maxlocal = atom->nmax;
+ memory->destroy(KC_numneigh);
+ memory->sfree(KC_firstneigh);
+ memory->create(KC_numneigh,maxlocal,"KolmogorovCrespiFull:numneigh");
+ KC_firstneigh = (int **) memory->smalloc(maxlocal*sizeof(int *),
+ "KolmogorovCrespiFull:firstneigh");
+ }
+
+ allnum = list->inum + list->gnum;
+ ilist = list->ilist;
+ numneigh = list->numneigh;
+ firstneigh = list->firstneigh;
+
+ // store all KC neighs of owned and ghost atoms
+ // scan full neighbor list of I
+
+ ipage->reset();
+
+ for (ii = 0; ii < allnum; ii++) {
+ i = ilist[ii];
+
+ n = 0;
+ neighptr = ipage->vget();
+
+ xtmp = x[i][0];
+ ytmp = x[i][1];
+ ztmp = x[i][2];
+ itype = map[type[i]];
+ jlist = firstneigh[i];
+ jnum = numneigh[i];
+
+ for (jj = 0; jj < jnum; jj++) {
+ j = jlist[jj];
+ j &= NEIGHMASK;
+ jtype = map[type[j]];
+ delx = xtmp - x[j][0];
+ dely = ytmp - x[j][1];
+ delz = ztmp - x[j][2];
+ rsq = delx*delx + dely*dely + delz*delz;
+
+ if (rsq != 0 && rsq < cutKCsq[itype][jtype] && atom->molecule[i] == atom->molecule[j]) {
+ neighptr[n++] = j;
+ }
+ }
+
+ KC_firstneigh[i] = neighptr;
+ KC_numneigh[i] = n;
+ if (n > 3) error->all(FLERR,"There are too many neighbors for some atoms, please reduce the cutoff for normals");
+ ipage->vgot(n);
+ if (ipage->status())
+ error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
+ }
+}
+
+
+/* ----------------------------------------------------------------------
+ allocate all arrays
+------------------------------------------------------------------------- */
+
+void PairKolmogorovCrespiFull::allocate()
+{
+ allocated = 1;
+ int n = atom->ntypes;
+
+ memory->create(setflag,n+1,n+1,"pair:setflag");
+ for (int i = 1; i <= n; i++)
+ for (int j = i; j <= n; j++)
+ setflag[i][j] = 0;
+
+ memory->create(cutsq,n+1,n+1,"pair:cutsq");
+ memory->create(cut,n+1,n+1,"pair:cut");
+ memory->create(offset,n+1,n+1,"pair:offset");
+ map = new int[atom->ntypes+1];
+}
+
+/* ----------------------------------------------------------------------
+ global settings
+------------------------------------------------------------------------- */
+
+void PairKolmogorovCrespiFull::settings(int narg, char **arg)
+{
+ if (narg < 1 || narg > 2) error->all(FLERR,"Illegal pair_style command");
+ if (strcmp(force->pair_style,"hybrid/overlay")!=0)
+ error->all(FLERR,"ERROR: requires hybrid/overlay pair_style");
+
+ cut_global = force->numeric(FLERR,arg[0]);
+ if (narg == 2) tap_flag = force->numeric(FLERR,arg[1]);
+
+ // reset cutoffs that have been explicitly set
+
+ if (allocated) {
+ int i,j;
+ for (i = 1; i <= atom->ntypes; i++)
+ for (j = i; j <= atom->ntypes; j++)
+ if (setflag[i][j]) cut[i][j] = cut_global;
+ }
+}
+
+/* ----------------------------------------------------------------------
+ set coeffs for one or more type pairs
+------------------------------------------------------------------------- */
+
+void PairKolmogorovCrespiFull::coeff(int narg, char **arg)
+{
+ int i,j,n;
+
+ if (narg != 3 + atom->ntypes)
+ error->all(FLERR,"Incorrect args for pair coefficients");
+ if (!allocated) allocate();
+
+ int ilo,ihi,jlo,jhi;
+ force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
+ force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
+
+ // read args that map atom types to elements in potential file
+ // map[i] = which element the Ith atom type is, -1 if NULL
+ // nelements = # of unique elements
+ // elements = list of element names
+
+ if (elements) {
+ for (i = 0; i < nelements; i++) delete [] elements[i];
+ delete [] elements;
+ }
+ elements = new char*[atom->ntypes];
+ for (i = 0; i < atom->ntypes; i++) elements[i] = NULL;
+
+ nelements = 0;
+ for (i = 3; i < narg; i++) {
+ if (strcmp(arg[i],"NULL") == 0) {
+ map[i-2] = -1;
+ continue;
+ }
+ for (j = 0; j < nelements; j++)
+ if (strcmp(arg[i],elements[j]) == 0) break;
+ map[i-2] = j;
+ if (j == nelements) {
+ n = strlen(arg[i]) + 1;
+ elements[j] = new char[n];
+ strcpy(elements[j],arg[i]);
+ nelements++;
+ }
+ }
+
+
+ read_file(arg[2]);
+
+ double cut_one = cut_global;
+
+ int count = 0;
+ for (int i = ilo; i <= ihi; i++) {
+ for (int j = MAX(jlo,i); j <= jhi; j++) {
+ cut[i][j] = cut_one;
+ setflag[i][j] = 1;
+ count++;
+ }
+ }
+
+ if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
+}
+
+
+/* ----------------------------------------------------------------------
+ init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+
+double PairKolmogorovCrespiFull::init_one(int i, int j)
+{
+ if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set");
+
+ if (offset_flag && (cut[i][j] > 0.0)) {
+ int iparam_ij = elem2param[map[i]][map[j]];
+ Param& p = params[iparam_ij];
+ offset[i][j] = -p.A*pow(p.z0/cut[i][j],6);
+ } else offset[i][j] = 0.0;
+ offset[j][i] = offset[i][j];
+
+ return cut[i][j];
+}
+
+/* ----------------------------------------------------------------------
+ read Kolmogorov-Crespi potential file
+------------------------------------------------------------------------- */
+
+void PairKolmogorovCrespiFull::read_file(char *filename)
+{
+ int params_per_line = 12;
+ char **words = new char*[params_per_line+1];
+ memory->sfree(params);
+ params = NULL;
+ nparams = maxparam = 0;
+
+ // open file on proc 0
+
+ FILE *fp;
+ if (comm->me == 0) {
+ fp = force->open_potential(filename);
+ if (fp == NULL) {
+ char str[128];
+ sprintf(str,"Cannot open KC potential file %s",filename);
+ error->one(FLERR,str);
+ }
+ }
+
+ // read each line out of file, skipping blank lines or leading '#'
+ // store line of params if all 3 element tags are in element list
+
+ int i,j,n,m,nwords,ielement,jelement;
+ char line[MAXLINE],*ptr;
+ int eof = 0;
+
+ while (1) {
+ if (comm->me == 0) {
+ ptr = fgets(line,MAXLINE,fp);
+ if (ptr == NULL) {
+ eof = 1;
+ fclose(fp);
+ } else n = strlen(line) + 1;
+ }
+ MPI_Bcast(&eof,1,MPI_INT,0,world);
+ if (eof) break;
+ MPI_Bcast(&n,1,MPI_INT,0,world);
+ MPI_Bcast(line,n,MPI_CHAR,0,world);
+
+ // strip comment, skip line if blank
+
+ if ((ptr = strchr(line,'#'))) *ptr = '\0';
+ nwords = atom->count_words(line);
+ if (nwords == 0) continue;
+
+ // concatenate additional lines until have params_per_line words
+
+ while (nwords < params_per_line) {
+ n = strlen(line);
+ if (comm->me == 0) {
+ ptr = fgets(&line[n],MAXLINE-n,fp);
+ if (ptr == NULL) {
+ eof = 1;
+ fclose(fp);
+ } else n = strlen(line) + 1;
+ }
+ MPI_Bcast(&eof,1,MPI_INT,0,world);
+ if (eof) break;
+ MPI_Bcast(&n,1,MPI_INT,0,world);
+ MPI_Bcast(line,n,MPI_CHAR,0,world);
+ if ((ptr = strchr(line,'#'))) *ptr = '\0';
+ nwords = atom->count_words(line);
+ }
+
+ if (nwords != params_per_line)
+ error->all(FLERR,"Insufficient format in KC potential file");
+
+ // words = ptrs to all words in line
+
+ nwords = 0;
+ words[nwords++] = strtok(line," \t\n\r\f");
+ while ((words[nwords++] = strtok(NULL," \t\n\r\f"))) continue;
+
+ // ielement,jelement = 1st args
+ // if these 2 args are in element list, then parse this line
+ // else skip to next line (continue)
+
+ for (ielement = 0; ielement < nelements; ielement++)
+ if (strcmp(words[0],elements[ielement]) == 0) break;
+ if (ielement == nelements) continue;
+ for (jelement = 0; jelement < nelements; jelement++)
+ if (strcmp(words[1],elements[jelement]) == 0) break;
+ if (jelement == nelements) continue;
+
+ // load up parameter settings and error check their values
+
+ if (nparams == maxparam) {
+ maxparam += DELTA;
+ params = (Param *) memory->srealloc(params,maxparam*sizeof(Param),
+ "pair:params");
+ }
+
+ params[nparams].ielement = ielement;
+ params[nparams].jelement = jelement;
+ params[nparams].z0 = atof(words[2]);
+ params[nparams].C0 = atof(words[3]);
+ params[nparams].C2 = atof(words[4]);
+ params[nparams].C4 = atof(words[5]);
+ params[nparams].C = atof(words[6]);
+ params[nparams].delta = atof(words[7]);
+ params[nparams].lambda = atof(words[8]);
+ params[nparams].A = atof(words[9]);
+ // S provides a convenient scaling of all energies
+ params[nparams].S = atof(words[10]);
+ params[nparams].rcut = atof(words[11]);
+
+ // energies in meV further scaled by S
+ double meV = 1.0e-3*params[nparams].S;
+ params[nparams].C *= meV;
+ params[nparams].A *= meV;
+ params[nparams].C0 *= meV;
+ params[nparams].C2 *= meV;
+ params[nparams].C4 *= meV;
+
+ // precompute some quantities
+ params[nparams].delta2inv = pow(params[nparams].delta,-2);
+ params[nparams].z06 = pow(params[nparams].z0,6);
+
+ nparams++;
+ //if(nparams >= pow(atom->ntypes,3)) break;
+ }
+ memory->destroy(elem2param);
+ memory->destroy(cutKCsq);
+ memory->create(elem2param,nelements,nelements,"pair:elem2param");
+ memory->create(cutKCsq,nelements,nelements,"pair:cutKCsq");
+ for (i = 0; i < nelements; i++) {
+ for (j = 0; j < nelements; j++) {
+ n = -1;
+ for (m = 0; m < nparams; m++) {
+ if (i == params[m].ielement && j == params[m].jelement) {
+ if (n >= 0) error->all(FLERR,"Potential file has duplicate entry");
+ n = m;
+ }
+ }
+ if (n < 0) error->all(FLERR,"Potential file is missing an entry");
+ elem2param[i][j] = n;
+ cutKCsq[i][j] = params[n].rcut*params[n].rcut;
+ }
+ }
+ delete [] words;
+}
+
+/* ---------------------------------------------------------------------- */
+
+double PairKolmogorovCrespiFull::single(int i, int j, int itype, int jtype, double rsq,
+ double factor_coul, double factor_lj,
+ double &fforce)
+{
+ double r,r2inv,r6inv,r8inv,forcelj,philj;
+ double Tap,dTap,Vkc,fpair;
+
+ int iparam_ij = elem2param[map[itype]][map[jtype]];
+ Param& p = params[iparam_ij];
+
+ r = sqrt(rsq);
+ // turn on/off taper function
+ if (tap_flag) {
+ Tap = calc_Tap(r,sqrt(cutsq[itype][jtype]));
+ dTap = calc_dTap(r,sqrt(cutsq[itype][jtype]));
+ } else {Tap = 1.0; dTap = 0.0;}
+
+ r2inv = 1.0/rsq;
+ r6inv = r2inv*r2inv*r2inv;
+ r8inv = r2inv*r6inv;
+
+ Vkc = -p.A*p.z06*r6inv;
+ // derivatives
+ fpair = -6.0*p.A*p.z06*r8inv;
+ forcelj = fpair;
+ fforce = factor_lj*(forcelj*Tap - Vkc*dTap/r);
+
+ if (tap_flag) philj = Vkc*Tap;
+ else philj = Vkc - offset[itype][jtype];
+ return factor_lj*philj;
+}
+
+/* ---------------------------------------------------------------------- */
+
+int PairKolmogorovCrespiFull::pack_forward_comm(int n, int *list, double *buf,
+ int pbc_flag, int *pbc)
+{
+ int i,j,m,l,ip,id;
+
+ m = 0;
+ for (i = 0; i < n; i++) {
+ j = list[i];
+ buf[m++] = normal[j][0];
+ buf[m++] = normal[j][1];
+ buf[m++] = normal[j][2];
+ buf[m++] = dnormdri[0][0][j];
+ buf[m++] = dnormdri[0][1][j];
+ buf[m++] = dnormdri[0][2][j];
+ buf[m++] = dnormdri[1][0][j];
+ buf[m++] = dnormdri[1][1][j];
+ buf[m++] = dnormdri[1][2][j];
+ buf[m++] = dnormdri[2][0][j];
+ buf[m++] = dnormdri[2][1][j];
+ buf[m++] = dnormdri[2][2][j];
+ for (l = 0; l < 3; l++){
+ for (id = 0; id < 3; id++){
+ for (ip = 0; ip < 3; ip++){
+ buf[m++] = dnormal[id][ip][l][j];
+ }
+ }
+ }
+ }
+ return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairKolmogorovCrespiFull::unpack_forward_comm(int n, int first, double *buf)
+{
+ int i,m,last,l,ip,id;
+
+ m = 0;
+ last = first + n;
+ for (i = first; i < last; i++) {
+ normal[i][0] = buf[m++];
+ normal[i][1] = buf[m++];
+ normal[i][2] = buf[m++];
+ dnormdri[0][0][i] = buf[m++];
+ dnormdri[0][1][i] = buf[m++];
+ dnormdri[0][2][i] = buf[m++];
+ dnormdri[1][0][i] = buf[m++];
+ dnormdri[1][1][i] = buf[m++];
+ dnormdri[1][2][i] = buf[m++];
+ dnormdri[2][0][i] = buf[m++];
+ dnormdri[2][1][i] = buf[m++];
+ dnormdri[2][2][i] = buf[m++];
+ for (l = 0; l < 3; l++){
+ for (id = 0; id < 3; id++){
+ for (ip = 0; ip < 3; ip++){
+ dnormal[id][ip][l][i] = buf[m++];
+ }
+ }
+ }
+ }
+}
+
+/* ---------------------------------------------------------------------- */
diff --git a/src/USER-MISC/pair_kolmogorov_crespi_full.h b/src/USER-MISC/pair_kolmogorov_crespi_full.h
new file mode 100644
index 0000000000000000000000000000000000000000..3078a7601a4053f2428c16400dd88701e6589e24
--- /dev/null
+++ b/src/USER-MISC/pair_kolmogorov_crespi_full.h
@@ -0,0 +1,147 @@
+/* ----------------------------------------------------------------------
+ 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.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(kolmogorov/crespi/full,PairKolmogorovCrespiFull)
+
+#else
+
+#ifndef LMP_PAIR_KolmogorovCrespi_FULL_H
+#define LMP_PAIR_KolmogorovCrespi_FULL_H
+
+#include "pair.h"
+#include "my_page.h"
+#include <math.h>
+
+namespace LAMMPS_NS {
+
+class PairKolmogorovCrespiFull : public Pair {
+ public:
+ PairKolmogorovCrespiFull(class LAMMPS *);
+ virtual ~PairKolmogorovCrespiFull();
+
+ virtual void compute(int, int);
+ void settings(int, char **);
+ void coeff(int, char **);
+ double init_one(int, int);
+ void init_style();
+ void calc_normal();
+ int pack_forward_comm(int, int *, double *, int, int *);
+ void unpack_forward_comm(int, int, double *);
+ double single(int, int, int, int, double, double, double, double &);
+
+ protected:
+ int me;
+ int maxlocal; // size of numneigh, firstneigh arrays
+ int pgsize; // size of neighbor page
+ int oneatom; // max # of neighbors for one atom
+ MyPage<int> *ipage; // neighbor list pages
+ int *KC_numneigh; // # of pair neighbors for each atom
+ int **KC_firstneigh; // ptr to 1st neighbor of each atom
+ int tap_flag; // flag to turn on/off taper function
+
+
+ struct Param {
+ double z0,C0,C2,C4,C,delta,lambda,A,S;
+ double delta2inv,z06,rcut;
+ int ielement,jelement;
+ };
+ Param *params; // parameter set for I-J interactions
+ char **elements; // names of unique elements
+ int **elem2param; // mapping from element pairs to parameters
+ int *map; // mapping from atom types to elements
+ int nelements; // # of unique elements
+ int nparams; // # of stored parameter sets
+ int maxparam; // max # of parameter sets
+ int nmax; // max # of atoms
+
+ double cut_global;
+ double cut_normal;
+ double **cut;
+ double **cutKCsq;
+ double **offset;
+ double **normal;
+ double ***dnormdri;
+ double ****dnormal;
+
+ void read_file( char * );
+ void allocate();
+ void KC_neigh();
+
+
+ /* ----Calculate the long-range cutoff term */
+ inline double calc_Tap(double r_ij, double Rcut) {
+ double Tap,r;
+ double Tap_coeff[8] = {1.0,0.0,0.0,0.0,-35.0,84.0,-70.0,20.0};
+
+ r = r_ij/Rcut;
+ if(r >= 1.0) {Tap = 0.0;}
+ else{
+ Tap = Tap_coeff[7] * r + Tap_coeff[6];
+ Tap = Tap * r + Tap_coeff[5];
+ Tap = Tap * r + Tap_coeff[4];
+ Tap = Tap * r + Tap_coeff[3];
+ Tap = Tap * r + Tap_coeff[2];
+ Tap = Tap * r + Tap_coeff[1];
+ Tap = Tap * r + Tap_coeff[0];
+ }
+
+ return(Tap);
+ }
+
+ /* ----Calculate the derivatives of long-range cutoff term */
+ inline double calc_dTap(double r_ij, double Rcut) {
+ double dTap,r;
+ double Tap_coeff[8] = {1.0,0.0,0.0,0.0,-35.0,84.0,-70.0,20.0};
+
+ r = r_ij/Rcut;
+ if(r >= 1.0) {dTap = 0.0;}
+ else {
+ dTap = 7.0*Tap_coeff[7] * r + 6.0*Tap_coeff[6];
+ dTap = dTap * r + 5.0*Tap_coeff[5];
+ dTap = dTap * r + 4.0*Tap_coeff[4];
+ dTap = dTap * r + 3.0*Tap_coeff[3];
+ dTap = dTap * r + 2.0*Tap_coeff[2];
+ dTap = dTap * r + Tap_coeff[1];
+ dTap = dTap/Rcut;
+ }
+
+ return(dTap);
+ }
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory. Check the input script syntax and compare to the
+documentation for the command. You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Incorrect args for pair coefficients
+
+Self-explanatory. Check the input script or data file.
+
+E: All pair coeffs are not set
+
+All pair coefficients must be set in the data file or by the
+pair_coeff command before running a simulation.
+
+*/
+