From 81a497adcd6d1fa52ac3bf0931bec76a7c8caaf4 Mon Sep 17 00:00:00 2001
From: oywg11 <ouyang@Lab-406>
Date: Thu, 18 May 2023 21:51:53 +0800
Subject: [PATCH 01/35] add standard version of ilp_water_2dm

---
 src/INTERLAYER/pair_ilp_graphene_hbn.cpp |  25 +--
 src/INTERLAYER/pair_ilp_graphene_hbn.h   |  38 +++-
 src/INTERLAYER/pair_ilp_tmd.cpp          | 213 +++++++++++++++++++----
 src/INTERLAYER/pair_ilp_tmd.h            |   2 +-
 src/INTERLAYER/pair_ilp_water_2dm.cpp    |  80 +++++++++
 src/INTERLAYER/pair_ilp_water_2dm.h      |  67 +++++++
 6 files changed, 373 insertions(+), 52 deletions(-)
 create mode 100644 src/INTERLAYER/pair_ilp_water_2dm.cpp
 create mode 100644 src/INTERLAYER/pair_ilp_water_2dm.h

diff --git a/src/INTERLAYER/pair_ilp_graphene_hbn.cpp b/src/INTERLAYER/pair_ilp_graphene_hbn.cpp
index 0ff2811339..956d7ba2be 100644
--- a/src/INTERLAYER/pair_ilp_graphene_hbn.cpp
+++ b/src/INTERLAYER/pair_ilp_graphene_hbn.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   LAMMPS development team: developers@lammps.org
+   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
@@ -47,11 +47,11 @@ using namespace InterLayer;
 static const char cite_ilp[] =
     "ilp/graphene/hbn potential doi:10.1021/acs.nanolett.8b02848\n"
     "@Article{Ouyang2018\n"
-    " author = {W. Ouyang and D. Mandelli and M. Urbakh and O. Hod},\n"
+    " author = {W. Ouyang, D. Mandelli, M. Urbakh, and O. Hod},\n"
     " title = {Nanoserpents: Graphene Nanoribbon Motion on Two-Dimensional Hexagonal Materials},\n"
     " journal = {Nano Letters},\n"
     " volume =  18,\n"
-    " pages =   6009,\n"
+    " pages =   {6009}\n"
     " year =    2018,\n"
     "}\n\n";
 
@@ -59,7 +59,10 @@ static const char cite_ilp[] =
 static std::map<int, std::string> variant_map = {
     {PairILPGrapheneHBN::ILP_GrhBN, "ilp/graphene/hbn"},
     {PairILPGrapheneHBN::ILP_TMD, "ilp/tmd"},
-    {PairILPGrapheneHBN::SAIP_METAL, "saip/metal"}};
+    {PairILPGrapheneHBN::ILP_PHOSPHORUS, "ilp/phosphorus"},
+    {PairILPGrapheneHBN::ILP_WATER_2DM, "ilp/water/2dm"},
+    {PairILPGrapheneHBN::SAIP_METAL, "saip/metal"},
+    {PairILPGrapheneHBN::SAIP_METAL_TMD, "saip/metal/tmd"}};
 
 /* ---------------------------------------------------------------------- */
 
@@ -313,14 +316,14 @@ void PairILPGrapheneHBN::read_file(char *filename)
       for (int m = 0; m < nparams; m++) {
         if (i == params[m].ielement && j == params[m].jelement) {
           if (n >= 0)
-            error->all(FLERR, "{} potential file {} has a duplicate entry for: {} {}",
-                       variant_map[variant], filename, elements[i], elements[j]);
+            error->all(FLERR, "{} potential file {} has a duplicate entry", variant_map[variant],
+                       filename);
           n = m;
         }
       }
       if (n < 0)
-        error->all(FLERR, "{} potential file {} is missing an entry for: {} {}",
-                   variant_map[variant], filename, elements[i], elements[j]);
+        error->all(FLERR, "{} potential file {} is missing an entry", variant_map[variant],
+                   filename);
       elem2param[i][j] = n;
       cutILPsq[i][j] = params[n].rcut * params[n].rcut;
     }
@@ -632,7 +635,7 @@ void PairILPGrapheneHBN::calc_FRep(int eflag, int /* vflag */)
 
 void PairILPGrapheneHBN::ILP_neigh()
 {
-  int i, j, ii, jj, n, allnum, jnum, itype, jtype;
+  int i, j, ii, jj, n, inum, jnum, itype, jtype;
   double xtmp, ytmp, ztmp, delx, dely, delz, rsq;
   int *ilist, *jlist, *numneigh, **firstneigh;
   int *neighptr;
@@ -649,7 +652,7 @@ void PairILPGrapheneHBN::ILP_neigh()
         (int **) memory->smalloc(maxlocal * sizeof(int *), "ILPGrapheneHBN:firstneigh");
   }
 
-  allnum = list->inum + list->gnum;
+  inum = list->inum; // + list->gnum;
   ilist = list->ilist;
   numneigh = list->numneigh;
   firstneigh = list->firstneigh;
@@ -659,7 +662,7 @@ void PairILPGrapheneHBN::ILP_neigh()
 
   ipage->reset();
 
-  for (ii = 0; ii < allnum; ii++) {
+  for (ii = 0; ii < inum; ii++) {
     i = ilist[ii];
 
     n = 0;
diff --git a/src/INTERLAYER/pair_ilp_graphene_hbn.h b/src/INTERLAYER/pair_ilp_graphene_hbn.h
index 9987830b1d..6381fb8f35 100644
--- a/src/INTERLAYER/pair_ilp_graphene_hbn.h
+++ b/src/INTERLAYER/pair_ilp_graphene_hbn.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   LAMMPS development team: developers@lammps.org
+   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
@@ -35,11 +35,19 @@ class PairILPGrapheneHBN : public Pair {
   double init_one(int, int) override;
   void init_style() override;
   void calc_FvdW(int, int);
+  virtual void calc_FRep(int, int);
+  virtual void ILP_neigh();
+  virtual void calc_normal();
+  void read_file(char *);
+  void allocate();
+
   double single(int, int, int, int, double, double, double, double &) override;
 
   static constexpr int NPARAMS_PER_LINE = 13;
 
-  enum { ILP_GrhBN, ILP_TMD, SAIP_METAL };    // for telling class variants apart in shared code
+  // for telling class variants apart in shared code
+  enum { ILP_GrhBN, ILP_TMD, SAIP_METAL, 
+         ILP_WATER_2DM, SAIP_METAL_TMD, ILP_PHOSPHORUS };
 
  protected:
   int me;
@@ -51,6 +59,7 @@ class PairILPGrapheneHBN : public Pair {
   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
+  double ncf;                 // for ilp/phosphorus, coefficients for calcualting the normals 
 
   struct Param {
     double z0, alpha, epsilon, C, delta, d, sR, reff, C6, S;
@@ -76,15 +85,28 @@ class PairILPGrapheneHBN : public Pair {
   double ***dpvet1;
   double ***dpvet2;
   double ***dNave;
-
-  virtual void ILP_neigh();
-  virtual void calc_normal();
-  virtual void calc_FRep(int, int);
-  void read_file(char *);
-  void allocate();
 };
 
 }    // namespace LAMMPS_NS
 
 #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/INTERLAYER/pair_ilp_tmd.cpp b/src/INTERLAYER/pair_ilp_tmd.cpp
index c024e23079..d855b9423d 100644
--- a/src/INTERLAYER/pair_ilp_tmd.cpp
+++ b/src/INTERLAYER/pair_ilp_tmd.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   LAMMPS development team: developers@lammps.org
+   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
@@ -22,12 +22,14 @@
 
 #include "atom.h"
 #include "citeme.h"
+#include "comm.h"
 #include "error.h"
 #include "force.h"
 #include "interlayer_taper.h"
 #include "memory.h"
 #include "my_page.h"
 #include "neigh_list.h"
+#include "neighbor.h"
 
 #include <cmath>
 #include <cstring>
@@ -35,22 +37,20 @@
 using namespace LAMMPS_NS;
 using namespace InterLayer;
 
-#define MAXLINE 1024
 #define DELTA 4
 #define PGDELTA 1
 
-static const char cite_ilp_tmd[] =
-    "ilp/tmd potential doi:10.1021/acs.jctc.1c00782\n"
-    "@Article{Ouyang2021\n"
-    "  author = {W. Ouyang and R. Sofer and X. Gao and J. Hermann and\n"
-    "    A. Tkatchenko and L. Kronik and M. Urbakh and O. Hod},\n"
-    "  title = {Anisotropic Interlayer Force Field for Transition\n"
-    "    Metal Dichalcogenides: The Case of Molybdenum Disulfide},\n"
-    "  journal = {J.~Chem.\\ Theory Comput.},\n"
-    " volume   = 17,\n"
-    " pages    = {7237--7245}\n"
-    " year     = 2021,\n"
-    "}\n\n";
+static const char cite_ilp_tmd[] = "ilp/tmd potential doi/10.1021/acs.jctc.1c00782\n"
+                                   "@Article{Ouyang2021\n"
+                                   " author = {W. Ouyang, R. Sofer, X. Gao, J. Hermann, A. "
+                                   "Tkatchenko, L. Kronik, M. Urbakh, and O. Hod},\n"
+                                   " title = {Anisotropic Interlayer Force Field for Transition "
+                                   "Metal Dichalcogenides: The Case of Molybdenum Disulfide},\n"
+                                   " journal = {J. Chem. Theory Comput.},\n"
+                                   " volume =  17,\n"
+                                   " pages =   {7237–7245}\n"
+                                   " year =    2021,\n"
+                                   "}\n\n";
 
 /* ---------------------------------------------------------------------- */
 
@@ -232,7 +232,7 @@ void PairILPTMD::calc_FRep(int eflag, int /* vflag */)
 
 void PairILPTMD::ILP_neigh()
 {
-  int i, j, l, ii, jj, ll, n, allnum, jnum, itype, jtype, ltype, imol, jmol, count;
+  int i, j, l, ii, jj, ll, n, inum, jnum, itype, jtype, ltype, imol, jmol, count;
   double xtmp, ytmp, ztmp, delx, dely, delz, deljx, deljy, deljz, rsq, rsqlj;
   int *ilist, *jlist, *numneigh, **firstneigh;
   int *neighsort;
@@ -249,7 +249,7 @@ void PairILPTMD::ILP_neigh()
     ILP_firstneigh = (int **) memory->smalloc(maxlocal * sizeof(int *), "ILPTMD:firstneigh");
   }
 
-  allnum = list->inum + list->gnum;
+  inum = list->inum; //+ list->gnum;
   ilist = list->ilist;
   numneigh = list->numneigh;
   firstneigh = list->firstneigh;
@@ -259,7 +259,7 @@ void PairILPTMD::ILP_neigh()
 
   ipage->reset();
 
-  for (ii = 0; ii < allnum; ii++) {
+  for (ii = 0; ii < inum; ii++) {
     i = ilist[ii];
 
     //initialize varibles
@@ -288,21 +288,21 @@ void PairILPTMD::ILP_neigh()
       delz = ztmp - x[j][2];
       rsq = delx * delx + dely * dely + delz * delz;
 
-      // check if the atom i is TMD, i.e., Mo/S/W/Se
-      if (strcmp(elements[itype], "Mo") == 0 || strcmp(elements[itype], "W") == 0 ||
-          strcmp(elements[itype], "S") == 0 || strcmp(elements[itype], "Se") == 0 ||
+      // check if the atom i is a TMD atom, i.e., Mo/S/W/Se
+      if (strcmp(elements[itype], "Mo") == 0 || strcmp(elements[itype], "W")  == 0 ||
+          strcmp(elements[itype], "S")  == 0 || strcmp(elements[itype], "Se") == 0 ||
           strcmp(elements[itype], "Te") == 0) {
         if (rsq != 0 && rsq < cutILPsq[itype][jtype] && imol == jmol && type[i] == type[j]) {
           neighptr[n++] = j;
         }
-      } else {    // atom i is C, B, N or H.
+      } else {    // atom i can be P, C, B, N or H.
         if (rsq != 0 && rsq < cutILPsq[itype][jtype] && imol == jmol) { neighptr[n++] = j; }
       }
     }    // loop over jj
 
     // if atom i is Mo/W/S/Se/Te, then sorting the orders of neighbors
-    if (strcmp(elements[itype], "Mo") == 0 || strcmp(elements[itype], "W") == 0 ||
-        strcmp(elements[itype], "S") == 0 || strcmp(elements[itype], "Se") == 0 ||
+    if (strcmp(elements[itype], "Mo") == 0 || strcmp(elements[itype], "W")  == 0 ||
+        strcmp(elements[itype], "S")  == 0 || strcmp(elements[itype], "Se") == 0 ||
         strcmp(elements[itype], "Te") == 0) {
       // initialize neighsort
       for (ll = 0; ll < n; ll++) {
@@ -367,11 +367,11 @@ void PairILPTMD::ILP_neigh()
           ll++;
         }
       }         // end of sorting the order of neighbors
-    } else {    // for B/N/C/H atoms
+    } else {    // for P/B/N/C/H atoms
       if (n > 3)
         error->one(
             FLERR,
-            "There are too many neighbors for B/N/C/H atoms, please check your configuration");
+            "There are too many neighbors for P/B/N/C/H atoms, please check your configuration");
       for (ll = 0; ll < n; ll++) { neighsort[ll] = neighptr[ll]; }
     }
 
@@ -390,12 +390,14 @@ void PairILPTMD::calc_normal()
 {
   int i, j, ii, jj, inum, jnum;
   int cont, id, ip, m, k, itype;
-  double nn, xtp, ytp, ztp, delx, dely, delz, nn2;
   int *ilist, *jlist;
+  int iH1,iH2,jH1,jH2;
   double Nave[3], dni[3], dpvdri[3][3];
+  double nn, xtp, ytp, ztp, delx, dely, delz, nn2;
 
   double **x = atom->x;
   int *type = atom->type;
+  tagint *tag = atom->tag;
 
   memory->destroy(dnn);
   memory->destroy(vect);
@@ -479,9 +481,63 @@ void PairILPTMD::calc_normal()
           for (m = 0; m < Nnei; m++) { dnormal[i][id][m][ip] = 0.0; }
         }
       }
+      // for hydrogen in water molecule
+      if (strcmp(elements[itype], "Hw") == 0) {
+        if(cont == 0) {
+          jH1 = atom->map(tag[i] - 1);
+          jH2 = atom->map(tag[i] - 2);
+          iH1 = map[type[jH1]];
+          iH2 = map[type[jH2]];
+          if (strcmp(elements[iH1], "Ow") == 0 ) { 
+            vect[0][0] = x[jH1][0] - xtp;
+            vect[0][1] = x[jH1][1] - ytp;
+            vect[0][2] = x[jH1][2] - ztp;
+          } else if (strcmp(elements[iH2], "Ow") == 0 ) { 
+            vect[0][0] = x[jH2][0] - xtp;
+            vect[0][1] = x[jH2][1] - ytp;
+            vect[0][2] = x[jH2][2] - ztp;
+          } else {
+            fprintf(screen, "jH1 jH2 = %d %d\n", jH1,jH2);
+            fprintf(screen, "Atom Type = %d %d\n", type[jH1],type[jH2]);
+            fprintf(screen, "For atom i = %d %d\n", tag[i],type[i]);
+            error->one(FLERR, "The order of atoms in water molecule should be O H H !");
+          }
+        }
+        Nave[0] = vect[0][0];
+        Nave[1] = vect[0][1];
+        Nave[2] = vect[0][2];
+        // the magnitude of the normal vector
+        nn2 = Nave[0] * Nave[0] + Nave[1] * Nave[1] + Nave[2] * Nave[2];
+        nn = sqrt(nn2);
+        if (nn == 0) error->one(FLERR, "The magnitude of the normal vector is zero");
+        // the unit normal vector
+        normal[i][0] = Nave[0] / nn;
+        normal[i][1] = Nave[1] / nn;
+        normal[i][2] = Nave[2] / nn;
+
+        // Calculte dNave/dri, defined as dpvdri
+        for (id = 0; id < 3; id++) {
+          for (ip = 0; ip < 3; ip++) {
+            if (ip == id) { dpvdri[id][ip] = -1.0;} 
+            else {dpvdri[id][ip] = 0.0;}
+          }
+        }
+
+        // derivatives of nn, dnn:3x1 vector
+        dni[0] = (Nave[0] * dpvdri[0][0] + Nave[1] * dpvdri[1][0] + Nave[2] * dpvdri[2][0]) / nn;
+        dni[1] = (Nave[0] * dpvdri[0][1] + Nave[1] * dpvdri[1][1] + Nave[2] * dpvdri[2][1]) / nn;
+        dni[2] = (Nave[0] * dpvdri[0][2] + Nave[1] * dpvdri[1][2] + Nave[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[i][id][ip] = dpvdri[id][ip] / nn - Nave[id] * dni[ip] / nn2;
+            dnormal[i][id][0][ip] = -dnormdri[i][id][ip];
+          }
+        }
+      }
     }
     //############################ For the edge atoms of TMD ################################
-    else if (cont < Nnei) {
+    else if (cont > 1 && cont < Nnei) {
       if (strcmp(elements[itype], "Mo") == 0 || strcmp(elements[itype], "W") == 0 ||
           strcmp(elements[itype], "S") == 0 || strcmp(elements[itype], "Se") == 0) {
         // derivatives of Ni[l] respect to the cont neighbors
@@ -557,8 +613,7 @@ void PairILPTMD::calc_normal()
         for (m = 0; m < cont; m++) {
           for (id = 0; id < 3; id++) {
             dnn[m][id] = (Nave[0] * dNave[0][m][id] + Nave[1] * dNave[1][m][id] +
-                          Nave[2] * dNave[2][m][id]) /
-                nn;
+                          Nave[2] * dNave[2][m][id]) / nn;
           }
         }
         // dnormal[i][id][m][ip]: the derivative of normal[i][id] respect to r[m][ip], id,ip=0,1,2.
@@ -589,12 +644,107 @@ void PairILPTMD::calc_normal()
           }
         }
       }    // for TMD
+      //############################ For Oxygen in the water molecule #######################
+      else if (strcmp(elements[itype], "Ow") == 0) {
+        if(cont == 0) {
+          jH1 = atom->map(tag[i] + 1);
+          jH2 = atom->map(tag[i] + 2);
+          iH1 = map[type[jH1]];
+          iH2 = map[type[jH2]];
+          if (strcmp(elements[iH1], "Hw") == 0 && strcmp(elements[iH2], "Hw") == 0) {
+            vect[0][0] = x[jH1][0] - xtp;
+            vect[0][1] = x[jH1][1] - ytp;
+            vect[0][2] = x[jH1][2] - ztp;
+
+            vect[1][0] = x[jH2][0] - xtp;
+            vect[1][1] = x[jH2][1] - ytp;
+            vect[1][2] = x[jH2][2] - ztp;
+
+            cont = 2;
+          } else {
+            fprintf(screen, "jH1 jH2 = %d %d\n", jH1,jH2);
+            fprintf(screen, "Atom Type = %d %d\n", type[jH1],type[jH2]);
+            fprintf(screen, "ID and type of atom i = %d %d\n", tag[i],type[i]);
+            error->one(FLERR, "The order of atoms in water molecule should be O H H !");
+          }
+        }
+        if (cont == 2) {
+          Nave[0] = (vect[0][0] + vect[1][0])/cont;
+          Nave[1] = (vect[0][1] + vect[1][1])/cont;
+          Nave[2] = (vect[0][2] + vect[1][2])/cont;
+          // the magnitude of the normal vector
+          nn2 = Nave[0] * Nave[0] + Nave[1] * Nave[1] + Nave[2] * Nave[2];
+          nn = sqrt(nn2);
+          if (nn == 0) error->one(FLERR, "The magnitude of the normal vector is zero");
+          // the unit normal vector
+          normal[i][0] = Nave[0] / nn;
+          normal[i][1] = Nave[1] / nn;
+          normal[i][2] = Nave[2] / nn;
+
+          // derivatives of non-normalized normal vector, dNave:3xcontx3 array
+          // dNave[id][m][ip]: the derivatve of the id component of Nave 
+          // respect to the ip component of atom m
+          for (id = 0; id < 3; id++) {
+            for (ip = 0; ip < 3; ip++) {
+              for (m = 0; m < cont; m++) {
+                if (ip == id) { dNave[id][m][ip] = 0.5;} 
+                else {dNave[id][m][ip] = 0.0;}
+              }
+            }
+          }
+          // derivatives of nn, dnn:contx3 vector
+          // dnn[m][id]: the derivative of nn respect to r[m][id], m=0,...Nnei-1; id=0,1,2
+          // r[m][id]: the id's component of atom m
+          for (m = 0; m < cont; m++) {
+            for (id = 0; id < 3; id++) {
+              dnn[m][id] = (Nave[0] * dNave[0][m][id] + Nave[1] * dNave[1][m][id] +
+                            Nave[2] * dNave[2][m][id]) / nn;
+            }
+          }
+          // dnormal[i][id][m][ip]: the derivative of normal[i][id] respect to r[m][ip], id,ip=0,1,2.
+          // for atom m, which is a neighbor atom of atom i, m = 0,...,Nnei-1
+          for (m = 0; m < cont; m++) {
+            for (id = 0; id < 3; id++) {
+              for (ip = 0; ip < 3; ip++) {
+                dnormal[i][id][m][ip] = dNave[id][m][ip] / nn - Nave[id] * dnn[m][ip] / nn2;
+              }
+            }
+          }
+          // Calculte dNave/dri, defined as dpvdri
+          for (id = 0; id < 3; id++) {
+            for (ip = 0; ip < 3; ip++) {
+              dpvdri[id][ip] = 0.0;
+              for (k = 0; k < cont; k++) { dpvdri[id][ip] -= dNave[id][k][ip]; }
+            }
+          }
+
+          // derivatives of nn, dnn:3x1 vector
+          dni[0] = (Nave[0] * dpvdri[0][0] + Nave[1] * dpvdri[1][0] + Nave[2] * dpvdri[2][0]) / nn;
+          dni[1] = (Nave[0] * dpvdri[0][1] + Nave[1] * dpvdri[1][1] + Nave[2] * dpvdri[2][1]) / nn;
+          dni[2] = (Nave[0] * dpvdri[0][2] + Nave[1] * dpvdri[1][2] + Nave[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[i][id][ip] = dpvdri[id][ip] / nn - Nave[id] * dni[ip] / nn2;
+            }
+          }
+          // printf("%4d:\t%e %e %e\n\t%e %e %e\n\t%e %e %e\n",
+          //        i, dnormdri[i][0][0], dnormdri[i][0][1], dnormdri[i][0][2],
+          //        dnormdri[i][1][0],dnormdri[i][1][1],dnormdri[i][1][2],
+          //        dnormdri[i][2][0],dnormdri[i][2][1],dnormdri[i][2][2]);
+          // exit(0);
+        }
+        else if (cont >= 3) {
+          error->one(FLERR,
+                     "There are too many neighbors for calculating normals of water molecules");
+        }
+      }
       //############################ For the edge & bulk atoms of GrhBN ################################
       else {
         if (cont == 2) {
           for (ip = 0; ip < 3; ip++) {
             pvet[0][ip] = vect[0][modulo(ip + 1, 3)] * vect[1][modulo(ip + 2, 3)] -
-                vect[0][modulo(ip + 2, 3)] * vect[1][modulo(ip + 1, 3)];
+                          vect[0][modulo(ip + 2, 3)] * vect[1][modulo(ip + 1, 3)];
           }
           // dpvet1[k][l][ip]: the derivatve of the k (=0,...cont-1)th Nik respect to the ip component of atom l
           // derivatives respect to atom l
@@ -657,8 +807,7 @@ void PairILPTMD::calc_normal()
           for (m = 0; m < cont; m++) {
             for (id = 0; id < 3; id++) {
               dnn[m][id] = (Nave[0] * dNave[0][m][id] + Nave[1] * dNave[1][m][id] +
-                            Nave[2] * dNave[2][m][id]) /
-                  nn;
+                            Nave[2] * dNave[2][m][id]) / nn;
             }
           }
           // dnormal[i][id][m][ip]: the derivative of normal[i][id] respect to r[m][ip], id,ip=0,1,2.
diff --git a/src/INTERLAYER/pair_ilp_tmd.h b/src/INTERLAYER/pair_ilp_tmd.h
index 8381c2e830..8d5446d49c 100644
--- a/src/INTERLAYER/pair_ilp_tmd.h
+++ b/src/INTERLAYER/pair_ilp_tmd.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   LAMMPS development team: developers@lammps.org
+   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
diff --git a/src/INTERLAYER/pair_ilp_water_2dm.cpp b/src/INTERLAYER/pair_ilp_water_2dm.cpp
new file mode 100644
index 0000000000..58e56894f5
--- /dev/null
+++ b/src/INTERLAYER/pair_ilp_water_2dm.cpp
@@ -0,0 +1,80 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, 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 (Wuhan University)
+   e-mail: w.g.ouyang at gmail dot com
+
+   This is a full version of the potential described in
+   [Feng and Ouyang et al, J. Phys. Chem. C 127, 8704-8713 (2023).]
+------------------------------------------------------------------------- */
+
+#include "pair_ilp_water_2dm.h"
+
+#include "atom.h"
+#include "citeme.h"
+#include "comm.h"
+#include "error.h"
+#include "force.h"
+#include "interlayer_taper.h"
+#include "memory.h"
+#include "my_page.h"
+#include "neigh_list.h"
+#include "neigh_request.h"
+#include "neighbor.h"
+
+#include <cmath>
+#include <cstring>
+
+using namespace LAMMPS_NS;
+using namespace InterLayer;
+
+#define MAXLINE 1024
+#define DELTA 4
+#define PGDELTA 1
+
+static const char cite_ilp_water[] = "ilp/water/2dm potential doi/10.1021/acs.jpcc.2c08464\n"
+                                   "@Article{Feng2023\n"
+                                   " author = {Z. Feng, Y. Yao, J. Liu, B. Wu, Z. Liu, and W. Ouyang},\n"
+                                   " title = {Registry-Dependent Potential for Interfaces of Water with Graphene},\n"
+                                   " journal = {J. Phys. Chem. C},\n"
+                                   " volume =  127,\n"
+                                   " pages =   {8704-8713}\n"
+                                   " year =    2023,\n"
+                                   "}\n\n";
+
+/* ---------------------------------------------------------------------- */
+
+PairILPWATER2DM::PairILPWATER2DM(LAMMPS *lmp) : PairILPGrapheneHBN(lmp), PairILPTMD(lmp)
+{
+  variant = ILP_WATER_2DM;
+  single_enable = 0;
+
+  // for TMD, each atom have six neighbors
+  Nnei = 6;
+
+  if (lmp->citeme) lmp->citeme->add(cite_ilp_water);
+}
+
+/* ----------------------------------------------------------------------
+   global settings
+------------------------------------------------------------------------- */
+
+void PairILPWATER2DM::settings(int narg, char **arg)
+{
+  if (narg < 1 || narg > 2) error->all(FLERR, "Illegal pair_style command");
+  if (!utils::strmatch(force->pair_style, "^hybrid/overlay"))
+    error->all(FLERR, "Pair style ilp/water/2dm must be used as sub-style with hybrid/overlay");
+
+  cut_global = utils::numeric(FLERR, arg[0], false, lmp);
+  if (narg == 2) tap_flag = utils::numeric(FLERR, arg[1], false, lmp);
+}
diff --git a/src/INTERLAYER/pair_ilp_water_2dm.h b/src/INTERLAYER/pair_ilp_water_2dm.h
new file mode 100644
index 0000000000..c35d757ea0
--- /dev/null
+++ b/src/INTERLAYER/pair_ilp_water_2dm.h
@@ -0,0 +1,67 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, 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
+// clang-format off
+PairStyle(ilp/water/2dm,PairILPWATER2DM);
+// clang-format on
+#else
+
+#ifndef LMP_PAIR_ILP_WATER_2DM_H
+#define LMP_PAIR_ILP_WATER_2DM_H
+
+#include "pair_ilp_tmd.h"
+
+namespace LAMMPS_NS {
+
+class PairILPWATER2DM : virtual public PairILPTMD {
+ public:
+  PairILPWATER2DM(class LAMMPS *);
+
+ protected:
+  void settings(int, char **) override;
+
+  /**************************************************************/
+  /*       modulo operation with cycling around range           */
+
+  inline int modulo(int k, int range)
+  {
+    if (k < 0) k += range;
+    return k % range;
+  }
+  /**************************************************************/
+};
+
+}    // namespace LAMMPS_NS
+
+#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.
+
+*/

From cc30c4478dcfe6c73d908398437cc58909d1be5c Mon Sep 17 00:00:00 2001
From: oywg11 <w.g.ouyang@gmail.com>
Date: Thu, 18 May 2023 21:58:40 +0800
Subject: [PATCH 02/35] add optmized verion of ilp_water_2dm

---
 src/OPT/pair_ilp_graphene_hbn_opt.cpp | 99 +++++++++++++++++++++++----
 src/OPT/pair_ilp_graphene_hbn_opt.h   | 12 +++-
 src/OPT/pair_ilp_water_2dm_opt.cpp    | 73 ++++++++++++++++++++
 src/OPT/pair_ilp_water_2dm_opt.h      | 39 +++++++++++
 4 files changed, 207 insertions(+), 16 deletions(-)
 create mode 100644 src/OPT/pair_ilp_water_2dm_opt.cpp
 create mode 100644 src/OPT/pair_ilp_water_2dm_opt.h

diff --git a/src/OPT/pair_ilp_graphene_hbn_opt.cpp b/src/OPT/pair_ilp_graphene_hbn_opt.cpp
index 586c44be08..63822ad4c6 100644
--- a/src/OPT/pair_ilp_graphene_hbn_opt.cpp
+++ b/src/OPT/pair_ilp_graphene_hbn_opt.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   LAMMPS development team: developers@lammps.org
+   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
@@ -23,24 +23,27 @@
 
 #include "atom.h"
 #include "citeme.h"
+#include "comm.h"
 #include "error.h"
 #include "force.h"
 #include "interlayer_taper.h"
 #include "memory.h"
 #include "neigh_list.h"
+#include "neigh_request.h"
 #include "neighbor.h"
+#include "pointers.h"
 
 #include <cmath>
-#include <utility>
+#include <cstring>
 
 using namespace LAMMPS_NS;
 using namespace InterLayer;
 
 static const char cite_ilp_cur[] =
-    "ilp/graphene/hbn/opt potential: doi:10.1145/3458817.3476137\n"
+    "ilp/graphene/hbn/opt potential doi:10.1145/3458817.3476137\n"
     "@inproceedings{gao2021lmff\n"
-    " author = {Gao, Ping and Duan, Xiaohui and others},\n"
-    " title = {{LMFF}: Efficient and Scalable Layered Materials Force Field on Heterogeneous "
+    " author = {Gao, Ping and Duan, Xiaohui and Others},\n"
+    " title = {LMFF: Efficient and Scalable Layered Materials Force Field on Heterogeneous "
     "Many-Core Processors},\n"
     " year = {2021},\n"
     " isbn = {9781450384421},\n"
@@ -50,14 +53,12 @@ static const char cite_ilp_cur[] =
     " doi = {10.1145/3458817.3476137},\n"
     " booktitle = {Proceedings of the International Conference for High Performance Computing, "
     "Networking, Storage and Analysis},\n"
-    " pages    = {42},\n"
+    " articleno = {42},\n"
     " numpages = {14},\n"
-    " location = {St.~Louis, Missouri},\n"
+    " location = {St. Louis, Missouri},\n"
     " series = {SC'21},\n"
     "}\n\n";
 
-static bool check_vdw(tagint itag, tagint jtag, double *xi, double *xj);
-
 /* ---------------------------------------------------------------------- */
 
 PairILPGrapheneHBNOpt::PairILPGrapheneHBNOpt(LAMMPS *lmp) :
@@ -168,6 +169,36 @@ void PairILPGrapheneHBNOpt::compute(int eflag, int vflag)
         }
       }
     }
+  } else if (variant == ILP_WATER_2DM) {
+    if (eflag_global || eflag_atom) {
+      if (vflag_either) {
+        if (tap_flag) {
+          eval<6, 1, 1, 1, ILP_WATER_2DM>();
+        } else {
+          eval<6, 1, 1, 0, ILP_WATER_2DM>();
+        }
+      } else {
+        if (tap_flag) {
+          eval<6, 1, 0, 1, ILP_WATER_2DM>();
+        } else {
+          eval<6, 1, 0, 0, ILP_WATER_2DM>();
+        }
+      }
+    } else {
+      if (vflag_either) {
+        if (tap_flag) {
+          eval<6, 0, 1, 1, ILP_WATER_2DM>();
+        } else {
+          eval<6, 0, 1, 0, ILP_WATER_2DM>();
+        }
+      } else {
+        if (tap_flag) {
+          eval<6, 0, 0, 1, ILP_WATER_2DM>();
+        } else {
+          eval<6, 0, 0, 0, ILP_WATER_2DM>();
+        }
+      }
+    }
   } else if (variant == SAIP_METAL) {
     if (eflag_global || eflag_atom) {
       if (vflag_either) {
@@ -255,7 +286,7 @@ void PairILPGrapheneHBNOpt::eval()
       rsq = delx * delx + dely * dely + delz * delz;
 
       if (rsq != 0 && rsq < cutILPsq[itype_map][jtype]) {
-        if (VARIANT == ILP_TMD && special_type[itype] && itype != type[j]) continue;
+        if ((VARIANT == ILP_TMD || VARIANT == ILP_WATER_2DM) && special_type[itype] == TMD_METAL && itype != type[j]) continue;
         if (ILP_nneigh >= MAX_NNEIGH) {
           error->one(FLERR, "There are too many neighbors for calculating normals");
         }
@@ -269,7 +300,8 @@ void PairILPGrapheneHBNOpt::eval()
     dproddni[2] = 0.0;
 
     double norm[3], dnormdxi[3][3], dnormdxk[MAX_NNEIGH][3][3];
-    calc_normal<MAX_NNEIGH>(i, ILP_neigh, ILP_nneigh, norm, dnormdxi, dnormdxk);
+
+    calc_normal<MAX_NNEIGH>(i, itype, ILP_neigh, ILP_nneigh, norm, dnormdxi, dnormdxk);
 
     for (jj = 0; jj < jnum_inter; jj++) {
       j = jlist_inter[jj];
@@ -298,7 +330,7 @@ void PairILPGrapheneHBNOpt::eval()
           Tap = 1.0;
           dTap = 0.0;
         }
-        if (VARIANT != SAIP_METAL || !special_type[itype]) {
+        if (VARIANT != SAIP_METAL || special_type[itype] != SAIP_BNCH) {
           // Calculate the transverse distance
           prodnorm1 = norm[0] * delx + norm[1] * dely + norm[2] * delz;
           rhosq1 = rsq - prodnorm1 * prodnorm1;    // rho_ij
@@ -310,7 +342,7 @@ void PairILPGrapheneHBNOpt::eval()
 
           frho1 = exp1 * p.C;
           Erep = 0.5 * p.epsilon + frho1;
-          if (VARIANT == SAIP_METAL && special_type[jtype]) { Erep += 0.5 * p.epsilon + p.C; }
+          if (VARIANT == SAIP_METAL && special_type[jtype] == SAIP_BNCH) { Erep += 0.5 * p.epsilon + p.C; }
           Vilp = exp0 * Erep;
 
           // derivatives
@@ -428,6 +460,19 @@ inline void deriv_normal(double dndr[3][3], double *del, double *n, double rnnor
   dndr[1][2] = (del[1] * n[0] * n[1] + del[0] * (n[0] * n[0] + n[2] * n[2])) * rnnorm;
   dndr[2][2] = (del[1] * n[0] * n[2] - del[0] * n[1] * n[2]) * rnnorm;
 }
+inline void deriv_hat(double dnhatdn[3][3], double *n, double rnnorm, double factor){
+  double cfactor = rnnorm * factor;
+  dnhatdn[0][0] = (n[1]*n[1]+n[2]*n[2])*cfactor;
+  dnhatdn[1][0] = -n[1]*n[0]*cfactor;
+  dnhatdn[2][0] = -n[2]*n[0]*cfactor;
+  dnhatdn[0][1] = -n[0]*n[1]*cfactor;
+  dnhatdn[1][1] = (n[0]*n[0]+n[2]*n[2])*cfactor;
+  dnhatdn[2][1] = -n[2]*n[1]*cfactor;
+  dnhatdn[0][2] = -n[0]*n[2]*cfactor;
+  dnhatdn[1][2] = -n[1]*n[2]*cfactor;
+  dnhatdn[2][2] = (n[0]*n[0]+n[1]*n[1])*cfactor;
+    
+}
 inline double normalize_factor(double *n)
 {
   double nnorm = sqrt(n[0] * n[0] + n[1] * n[1] + n[2] * n[2]);
@@ -441,7 +486,7 @@ inline double normalize_factor(double *n)
   Yet another normal calculation method for simpiler code.
  */
 template <int MAX_NNEIGH>
-void PairILPGrapheneHBNOpt::calc_normal(int i, int *ILP_neigh, int nneigh, double *n,
+void PairILPGrapheneHBNOpt::calc_normal(int i, int itype, int *ILP_neigh, int nneigh, double *n,
                                         double (*dnormdri)[3], double (*dnormdrk)[3][3])
 {
   double **x = atom->x;
@@ -475,6 +520,32 @@ void PairILPGrapheneHBNOpt::calc_normal(int i, int *ILP_neigh, int nneigh, doubl
     vet[jj][2] = x[j][2] - x[i][2];
   }
 
+  //specialize for ILP_WATER_2DM for hydrogen has special normal vector rule
+  if (variant == ILP_WATER_2DM && special_type[itype] == WATER) {
+    if (nneigh == 1){
+      n[0] = vet[0][0];
+      n[1] = vet[0][1];
+      n[2] = vet[0][2];
+
+      double rnnorm = normalize_factor(n);
+
+      deriv_hat(dnormdri, n, rnnorm, -1.0);
+      deriv_hat(dnormdrk[0], n, rnnorm, 1.0);
+
+    } else if (nneigh == 2){
+      n[0] = (vet[0][0] + vet[1][0])*0.5;
+      n[1] = (vet[0][1] + vet[1][1])*0.5;
+      n[2] = (vet[0][2] + vet[1][2])*0.5;
+      double rnnorm = normalize_factor(n);
+
+      deriv_hat(dnormdri, n, rnnorm, -1.0);
+      deriv_hat(dnormdrk[0], n, rnnorm, 0.5);
+      deriv_hat(dnormdrk[1], n, rnnorm, 0.5);
+    } else {
+      error->one(FLERR, "malformed water");
+    }
+    return;
+  }
   if (nneigh <= 1) {
     n[0] = 0.0;
     n[1] = 0.0;
diff --git a/src/OPT/pair_ilp_graphene_hbn_opt.h b/src/OPT/pair_ilp_graphene_hbn_opt.h
index 0721014e00..bc22ab22b0 100644
--- a/src/OPT/pair_ilp_graphene_hbn_opt.h
+++ b/src/OPT/pair_ilp_graphene_hbn_opt.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   LAMMPS development team: developers@lammps.org
+   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
@@ -35,7 +35,7 @@ class PairILPGrapheneHBNOpt : virtual public PairILPGrapheneHBN {
  protected:
   void update_internal_list();
   template <int MAX_NNEIGH>
-  void calc_normal(int i, int *ILP_neigh, int nneigh, double *normal, double (*dnormdri)[3],
+  void calc_normal(int i, int itype, int *ILP_neigh, int nneigh, double *normal, double (*dnormdri)[3],
                    double (*dnormdrk)[3][3]);
   template <int MAX_NNEIGH, int EFLAG, int VFLAG_EITHER, int TAP_FLAG, int VARIANT = ILP_GrhBN>
   void eval();
@@ -44,6 +44,14 @@ class PairILPGrapheneHBNOpt : virtual public PairILPGrapheneHBN {
   int *special_type;
   int *num_intra, *num_inter, *num_vdw;
   int inum_max, jnum_max;
+
+  enum special_type_const {
+    NOT_SPECIAL = 0,
+    TMD_METAL,
+    SAIP_BNCH,
+    WATER,
+  };
+
 };
 
 }    // namespace LAMMPS_NS
diff --git a/src/OPT/pair_ilp_water_2dm_opt.cpp b/src/OPT/pair_ilp_water_2dm_opt.cpp
new file mode 100644
index 0000000000..6cdac00ed9
--- /dev/null
+++ b/src/OPT/pair_ilp_water_2dm_opt.cpp
@@ -0,0 +1,73 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, 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.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   This is an optimized version of ilp/water/2dm based on the contribution of:
+     author: Wengen Ouyang (Wuhan University)
+     e-mail: w.g.ouyang at gmail dot com
+
+   Optimizations are done by:
+     author1: Xiaohui Duan (National Supercomputing Center in Wuxi, China)
+     e-mail: sunrise_duan at 126 dot com
+
+     author2: Ping Gao (National Supercomputing Center in Wuxi, China)
+     e-mail: qdgaoping at gmail dot com
+
+   Optimizations are described in:
+     Gao, Ping and Duan, Xiaohui, et al:
+       LMFF: Efficient and Scalable Layered Materials Force Field on Heterogeneous Many-Core Processors
+     DOI: 10.1145/3458817.3476137
+
+   Potential is described by:
+     [Feng and Ouyang et al, J. Phys. Chem. C 127, 8704-8713 (2023).]
+*/
+#include "pair_ilp_water_2dm_opt.h"
+
+#include "atom.h"
+#include "citeme.h"
+#include "comm.h"
+#include "error.h"
+#include "force.h"
+#include "interlayer_taper.h"
+#include "memory.h"
+#include "neigh_list.h"
+#include "neigh_request.h"
+#include "neighbor.h"
+
+#include <cmath>
+#include <cstring>
+
+using namespace LAMMPS_NS;
+using namespace InterLayer;
+
+PairILPWATER2DMOpt::PairILPWATER2DMOpt(LAMMPS *lmp) :
+  PairILPGrapheneHBN(lmp), PairILPTMD(lmp), PairILPWATER2DM(lmp), PairILPGrapheneHBNOpt(lmp)
+{
+}
+
+void PairILPWATER2DMOpt::coeff(int narg, char **args)
+{
+  PairILPTMD::coeff(narg, args);
+  memory->create(special_type, atom->ntypes + 1, "PairILPWATER2DMOpt:check_sublayer");
+  for (int i = 1; i <= atom->ntypes; i++) {
+    int itype = map[i];
+    if (strcmp(elements[itype], "Mo") == 0 || strcmp(elements[itype], "W") == 0 ||
+        strcmp(elements[itype], "S") == 0 || strcmp(elements[itype], "Se") == 0 ||
+        strcmp(elements[itype], "Te") == 0) {
+      special_type[i] = TMD_METAL;
+    } else if (strcmp(elements[itype], "Hw") == 0 || strcmp(elements[itype], "Ow") == 0) {
+      special_type[i] = WATER;
+    } else {
+      special_type[i] = NOT_SPECIAL;
+    }
+  }
+}
diff --git a/src/OPT/pair_ilp_water_2dm_opt.h b/src/OPT/pair_ilp_water_2dm_opt.h
new file mode 100644
index 0000000000..25905643af
--- /dev/null
+++ b/src/OPT/pair_ilp_water_2dm_opt.h
@@ -0,0 +1,39 @@
+  /* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, 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
+// clang-format off
+PairStyle(ilp/water/2dm/opt,PairILPWATER2DMOpt);
+// clang-format on
+#else
+
+#ifndef LMP_PAIR_ILP_WATER_2DM_OPT_H
+#define LMP_PAIR_ILP_WATER_2DM_OPT_H
+
+#include "pair_ilp_graphene_hbn_opt.h"
+#include "pair_ilp_water_2dm.h"
+
+namespace LAMMPS_NS {
+
+class PairILPWATER2DMOpt : public PairILPWATER2DM, public PairILPGrapheneHBNOpt {
+ public:
+  PairILPWATER2DMOpt(class LAMMPS *);
+  void coeff(int narg, char **args) override;
+
+ protected:
+};
+
+}    // namespace LAMMPS_NS
+#endif
+#endif
+

From af04ecc53217f52e32bc51f626cfdabc067792ec Mon Sep 17 00:00:00 2001
From: oywg11 <w.g.ouyang@gmail.com>
Date: Thu, 18 May 2023 21:59:07 +0800
Subject: [PATCH 03/35] add potential file

---
 potentials/COH.ILP | 28 ++++++++++++++++++++++++++++
 1 file changed, 28 insertions(+)
 create mode 100755 potentials/COH.ILP

diff --git a/potentials/COH.ILP b/potentials/COH.ILP
new file mode 100755
index 0000000000..bd815b5c00
--- /dev/null
+++ b/potentials/COH.ILP
@@ -0,0 +1,28 @@
+# DATE: 2023-05-18 UNITS: metal CONTRIBUTOR: Wengen Ouyang w.g.ouyang@gmail.com CITATION: Z. Feng, ..., and W. Ouyang, J. Phys. Chem. C 127, 8704 (2023).
+# Interlayer Potential (ILP) for water/graphene heterojunctions
+# The parameters below are fitted against the PBE + MBD-NL DFT reference data from 2.5 A to 15 A.
+#
+# ----------------- Repulsion Potential ------------------++++++++++++++ Vdw Potential ++++++++++++++++************
+#    beta(A)    alpha    delta(A)  epsilon(meV)  C(meV)        d         sR      reff(A)   C6(meV*A^6)    S    rcut
+# For graphene and hydrocarbons
+C C  3.205843  7.511126  1.235334  1.528338E-5  37.530428  15.499947  0.7954443  3.681440  25.714535E3   1.0   2.0
+H H  3.974540   6.53799  1.080633  0.6700556    0.8333833  15.022371  0.7490632  2.767223  1.6159581E3   1.0   1.2
+C H  2.642950  12.91410  1.020257  0.9750012    25.340996  15.222927  0.8115998  3.887324  5.6874617E3   1.0   1.5
+H C  2.642950  12.91410  1.020257  0.9750012    25.340996  15.222927  0.8115998  3.887324  5.6874617E3   1.0   1.5
+
+# For water-graphene
+C Ow  5.45369612 6.18172364 1.25025450  3.34909245   0.68780636 9.05706482 1.23249498 2.77577173 100226.55503127   1.0   2.0
+C Hw  2.55380862 9.68664390 1.96489198 41.77617053 -16.30012807 9.01568534 0.74415463 2.41545571   7409.12856378   1.0   2.0
+Ow C  5.45369612 6.18172364 1.25025450  3.34909245   0.68780636 9.05706482 1.23249498 2.77577173 100226.55503127   1.0   1.2
+Hw C  2.55380862 9.68664390 1.96489198 41.77617053 -16.30012807 9.01568534 0.74415463 2.41545571   7409.12856378   1.0   1.2
+
+# # The ILPs for other systems are set to zero
+H Ow  5.45369612 6.18172364 1.25025450 0.00000000 0.00000000 9.05706482 1.23249498 2.77577173 0.00000000    1.0     1.2
+H Hw  5.45369612 6.18172364 1.25025450 0.00000000 0.00000000 9.05706482 1.23249498 2.77577173 0.00000000    1.0     1.2
+Ow H  5.45369612 6.18172364 1.25025450 0.00000000 0.00000000 9.05706482 1.23249498 2.77577173 0.00000000    1.0     1.2
+Hw H  5.45369612 6.18172364 1.25025450 0.00000000 0.00000000 9.05706482 1.23249498 2.77577173 0.00000000    1.0     1.2
+
+Ow Ow 5.45369612 6.18172364 1.25025450 0.00000000 0.00000000 9.05706482 1.23249498 2.77577173 0.00000000    1.0     1.2
+Hw Hw 5.45369612 6.18172364 1.25025450 0.00000000 0.00000000 9.05706482 1.23249498 2.77577173 0.00000000    1.0     1.2
+Ow Hw 5.45369612 6.18172364 1.25025450 0.00000000 0.00000000 9.05706482 1.23249498 2.77577173 0.00000000    1.0     1.2
+Hw Ow 5.45369612 6.18172364 1.25025450 0.00000000 0.00000000 9.05706482 1.23249498 2.77577173 0.00000000    1.0     1.2

From 3d35d68a4bd9fc432e40239c5d0ad6c8169e75d1 Mon Sep 17 00:00:00 2001
From: oywg11 <w.g.ouyang@gmail.com>
Date: Thu, 18 May 2023 22:00:03 +0800
Subject: [PATCH 04/35] add doc file

---
 doc/src/pair_ilp_graphene_hbn.rst       |  20 +--
 doc/src/pair_ilp_tmd.rst                |   4 +-
 doc/src/pair_ilp_water_2dm.rst          | 166 ++++++++++++++++++++++++
 doc/src/pair_kolmogorov_crespi_full.rst |   2 +-
 doc/src/pair_saip_metal.rst             |   4 +-
 5 files changed, 181 insertions(+), 15 deletions(-)
 create mode 100644 doc/src/pair_ilp_water_2dm.rst

diff --git a/doc/src/pair_ilp_graphene_hbn.rst b/doc/src/pair_ilp_graphene_hbn.rst
index de088f2926..36e971ef62 100644
--- a/doc/src/pair_ilp_graphene_hbn.rst
+++ b/doc/src/pair_ilp_graphene_hbn.rst
@@ -155,8 +155,8 @@ 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
+potential with any LAMMPS units, but you would need to create your own
+custom BNCH.ILP potential file with coefficients listed in the appropriate
 units, if your simulation does not use *metal* units.
 
 Related commands
@@ -181,6 +181,14 @@ tap_flag = 1
 
 ----------
 
+.. _Ouyang1:
+
+**(Ouyang1)** W. Ouyang, D. Mandelli, M. Urbakh and O. Hod, Nano Lett. 18, 6009-6016 (2018).
+
+.. _Ouyang2:
+
+**(Ouyang2)** W. Ouyang et al., J. Chem. Theory Comput. 16(1), 666-676 (2020).
+
 .. _Leven1:
 
 **(Leven1)** I. Leven, I. Azuri, L. Kronik and O. Hod, J. Chem. Phys. 140, 104106 (2014).
@@ -196,11 +204,3 @@ tap_flag = 1
 .. _Kolmogorov2:
 
 **(Kolmogorov)** A. N. Kolmogorov, V. H. Crespi, Phys. Rev. B 71, 235415 (2005).
-
-.. _Ouyang1:
-
-**(Ouyang1)** W. Ouyang, D. Mandelli, M. Urbakh and O. Hod, Nano Lett. 18, 6009-6016 (2018).
-
-.. _Ouyang2:
-
-**(Ouyang2)** W. Ouyang et al., J. Chem. Theory Comput. 16(1), 666-676 (2020).
diff --git a/doc/src/pair_ilp_tmd.rst b/doc/src/pair_ilp_tmd.rst
index 77fa8bbfd5..482d75a100 100644
--- a/doc/src/pair_ilp_tmd.rst
+++ b/doc/src/pair_ilp_tmd.rst
@@ -135,8 +135,8 @@ interactions.
 
 The TMD.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
+potential with any LAMMPS units, but you would need to create your own
+custom TMD.ILP potential file with coefficients listed in the appropriate
 units, if your simulation does not use *metal* units.
 
 Related commands
diff --git a/doc/src/pair_ilp_water_2dm.rst b/doc/src/pair_ilp_water_2dm.rst
new file mode 100644
index 0000000000..5dc287493b
--- /dev/null
+++ b/doc/src/pair_ilp_water_2dm.rst
@@ -0,0 +1,166 @@
+.. index:: pair_style ilp/water/2dm
+.. index:: pair_style ilp/water/2dm/opt
+
+pair_style ilp/tmd command
+===================================
+
+Accelerator Variant: *ilp/water/2dm/opt*
+
+Syntax
+""""""
+
+.. code-block:: LAMMPS
+
+   pair_style [hybrid/overlay ...] ilp/tmd cutoff tap_flag
+
+* cutoff = global cutoff (distance units)
+* tap_flag = 0/1 to turn off/on the taper function
+
+Examples
+""""""""
+
+.. code-block:: LAMMPS
+
+   pair_style  hybrid/overlay ilp/water/2dm 16.0 1
+   pair_coeff  * * ilp/water/2dm  COH.ILP C Ow Hw
+
+   pair_style  hybrid/overlay ilp/water/2dm 16.0 lj/cut/tip4p/long 2 3 1 1 0.1546 10 8.5
+   pair_coeff  2 2   lj/cut/tip4p/long    8.0313e-3  3.1589  # O-O
+   pair_coeff  2 3   lj/cut/tip4p/long    0.0        0.0     # O-H
+   pair_coeff  3 3   lj/cut/tip4p/long    0.0        0.0     # H-H
+   pair_coeff  * *   ilp/water/2dm        COH.ILP    C Ow Hw
+
+Description
+"""""""""""
+
+.. versionadded:: xxxx2023
+
+The *ilp/water/2dm* style computes the registry-dependent interlayer
+potential (ILP) potential for interfaces of water with two-dimensinal (2D)
+materials as described in :ref:`(Feng) <Feng>`.
+
+.. math::
+
+   E  = & \frac{1}{2} \sum_i \sum_{j \neq i} V_{ij} \\
+   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 \}\\
+   \rho_{ij}^2 = & r_{ij}^2 - ({\bf r}_{ij} \cdot {\bf n}_i)^2 \\
+   \rho_{ji}^2  = & r_{ij}^2 - ({\bf r}_{ij} \cdot {\bf n}_j)^2 \\
+   f(\rho)  = &  C e^{ -( \rho / \delta )^2 } \\
+   {\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
+
+Where :math:`\mathrm{Tap}(r_{ij})` is the taper function which provides
+a continuous cutoff (up to third derivative) for interatomic separations
+larger than :math:`r_c` :doc:`pair_style ilp_graphene_hbn <pair_ilp_graphene_hbn>`.
+
+It is important to include all the pairs to build the neighbor list for
+calculating the normals.
+
+.. note::
+
+   Since each water molecule contains one oxygen atom and two hydrogen atoms,
+   a new definition is proposed (see In :ref:`(Feng) <Feng>`),the atomic
+   normal vectors of hydrogen atoms are assumed to lie along the corresponding
+   oxygen-hydrogen bonds and the normal vector of the central oxygen atom
+   is defined as their average.
+
+The parameter file (e.g. COH.ILP), is intended for use with *metal*
+:doc:`units <units>`, 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. COH.ILP),
+   are fitted with taper function by setting the cutoff equal to 16.0
+   Angstrom.  Using different cutoff or taper function should be careful.
+   These parameters provide a good description in both short- and long-range
+   interaction regimes. This feature is essential for simulations in high pressure
+   regime (i.e., the interlayer distance is smaller than the equilibrium
+   distance).
+
+This potential must be used in combination with hybrid/overlay.
+Other interactions can be set to zero using pair_style *none*\ .
+
+This pair style tallies a breakdown of the total interlayer potential
+energy into sub-categories, which can be accessed via the :doc:`compute pair <compute_pair>` command as a vector of values of length 2.
+The 2 values correspond to the following sub-categories:
+
+1. *E_vdW* = vdW (attractive) energy
+2. *E_Rep* = Repulsive energy
+
+To print these quantities to the log file (with descriptive column
+headings) the following commands could be included in an input script:
+
+.. code-block:: LAMMPS
+
+   compute 0 all pair ilp/water/2dm
+   variable Evdw  equal c_0[1]
+   variable Erep  equal c_0[2]
+   thermo_style custom step temp epair v_Erep v_Evdw
+
+----------
+
+.. include:: accel_styles.rst
+
+----------
+
+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 pair style is part of the INTERLAYER package.  It is only enabled
+if LAMMPS was built with that package.  See the :doc:`Build package
+<Build_package>` page for more info.
+
+This pair style requires the newton setting to be *on* for pair
+interactions.
+
+The COH.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
+COH.ILP potential file with coefficients listed in the appropriate
+units, if your simulation does not use *metal* units.
+
+Related commands
+""""""""""""""""
+
+:doc:`pair_coeff <pair_coeff>`,
+:doc:`pair_none <pair_none>`,
+:doc:`pair_style hybrid/overlay <pair_hybrid>`,
+:doc:`pair_style drip <pair_drip>`,
+:doc:`pair_style ilp_tmd <pair_ilp_tmd>`,
+:doc:`pair_style saip_metal <pair_saip_metal>`,
+:doc:`pair_style ilp_graphene_hbn <pair_ilp_graphene_hbn>`,
+:doc:`pair_style pair_kolmogorov_crespi_z <pair_kolmogorov_crespi_z>`,
+:doc:`pair_style pair_kolmogorov_crespi_full <pair_kolmogorov_crespi_full>`,
+:doc:`pair_style pair_lebedeva_z <pair_lebedeva_z>`,
+:doc:`pair_style pair_coul_shield <pair_coul_shield>`.
+
+Default
+"""""""
+
+tap_flag = 1
+
+
+----------
+
+.. _Feng:
+
+**(Feng)** Z. Feng, W. Ouyang, J. Phys. Chem. C. accepted (2023).
diff --git a/doc/src/pair_kolmogorov_crespi_full.rst b/doc/src/pair_kolmogorov_crespi_full.rst
index 1a33a3f4bb..1a4706dd6f 100644
--- a/doc/src/pair_kolmogorov_crespi_full.rst
+++ b/doc/src/pair_kolmogorov_crespi_full.rst
@@ -129,7 +129,7 @@ interactions.
 The CH.KC potential file provided with LAMMPS (see the potentials
 folder) is parameterized for metal units.  You can use this pair style
 with any LAMMPS units, but you would need to create your own custom
-CC.KC potential file with all coefficients converted to the appropriate
+CH.KC potential file with all coefficients converted to the appropriate
 units.
 
 Related commands
diff --git a/doc/src/pair_saip_metal.rst b/doc/src/pair_saip_metal.rst
index 21bfeb0aa9..ed011894c9 100644
--- a/doc/src/pair_saip_metal.rst
+++ b/doc/src/pair_saip_metal.rst
@@ -134,8 +134,8 @@ interactions.
 
 The CHAu.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
+potential with any LAMMPS units, but you would need to create your own
+custom CHAu.ILP potential file with coefficients listed in the appropriate
 units, if your simulation does not use *metal* units.
 
 Related commands

From bbff6c25b33625a1b34ff95e581c78d59eb74e56 Mon Sep 17 00:00:00 2001
From: oywg11 <w.g.ouyang@gmail.com>
Date: Thu, 18 May 2023 22:01:19 +0800
Subject: [PATCH 05/35] add examples

---
 .../PACKAGES/interlayer/ilp_water_2dm/COH.ILP |    1 +
 .../interlayer/ilp_water_2dm/gra_water.data   | 2040 +++++++++++++++++
 .../interlayer/ilp_water_2dm/in.gr_water      |   51 +
 .../interlayer/ilp_water_2dm/in.gr_water.opt  |   51 +
 .../ilp_water_2dm/log.18May23.water.g++.1     |  234 ++
 .../ilp_water_2dm/log.18May23.water.g++.4     |  234 ++
 .../ilp_water_2dm/log.18May23.water.opt.g++.1 |  251 ++
 .../ilp_water_2dm/log.18May23.water.opt.g++.4 |  251 ++
 8 files changed, 3113 insertions(+)
 create mode 120000 examples/PACKAGES/interlayer/ilp_water_2dm/COH.ILP
 create mode 100644 examples/PACKAGES/interlayer/ilp_water_2dm/gra_water.data
 create mode 100644 examples/PACKAGES/interlayer/ilp_water_2dm/in.gr_water
 create mode 100644 examples/PACKAGES/interlayer/ilp_water_2dm/in.gr_water.opt
 create mode 100644 examples/PACKAGES/interlayer/ilp_water_2dm/log.18May23.water.g++.1
 create mode 100644 examples/PACKAGES/interlayer/ilp_water_2dm/log.18May23.water.g++.4
 create mode 100644 examples/PACKAGES/interlayer/ilp_water_2dm/log.18May23.water.opt.g++.1
 create mode 100644 examples/PACKAGES/interlayer/ilp_water_2dm/log.18May23.water.opt.g++.4

diff --git a/examples/PACKAGES/interlayer/ilp_water_2dm/COH.ILP b/examples/PACKAGES/interlayer/ilp_water_2dm/COH.ILP
new file mode 120000
index 0000000000..526995dae4
--- /dev/null
+++ b/examples/PACKAGES/interlayer/ilp_water_2dm/COH.ILP
@@ -0,0 +1 @@
+../../../../potentials/COH.ILP
\ No newline at end of file
diff --git a/examples/PACKAGES/interlayer/ilp_water_2dm/gra_water.data b/examples/PACKAGES/interlayer/ilp_water_2dm/gra_water.data
new file mode 100644
index 0000000000..7e6d3925f0
--- /dev/null
+++ b/examples/PACKAGES/interlayer/ilp_water_2dm/gra_water.data
@@ -0,0 +1,2040 @@
+LAMMPS data file via write_data, version 23 Jun 2022, timestep = 100000
+
+936 atoms
+3 atom types
+96 bonds
+1 bond types
+48 angles
+1 angle types
+
+0 46.92336 xlo xhi
+0 44.331078317370086 ylo yhi
+0 200 zlo zhi
+
+Atoms # full
+
+1 1 1 0 0 0 0 0 0 0
+2 1 1 0 0.71096 1.231418842149169 0 0 0 0
+3 1 1 0 2.13288 1.231418842149169 0 0 0 0
+4 1 1 0 2.84384 0 0 0 0 0
+5 1 1 0 0 2.462837684298338 0 0 0 0
+6 1 1 0 0.71096 3.694256526447507 0 0 0 0
+7 1 1 0 2.13288 3.694256526447507 0 0 0 0
+8 1 1 0 2.84384 2.462837684298338 0 0 0 0
+9 1 1 0 0 4.925675368596676 0 0 0 0
+10 1 1 0 0.71096 6.157094210745845 0 0 0 0
+11 1 1 0 2.13288 6.157094210745845 0 0 0 0
+12 1 1 0 2.84384 4.925675368596676 0 0 0 0
+13 1 1 0 0 7.388513052895014 0 0 0 0
+14 1 1 0 0.71096 8.619931895044184 0 0 0 0
+15 1 1 0 2.13288 8.619931895044184 0 0 0 0
+16 1 1 0 2.84384 7.388513052895014 0 0 0 0
+17 1 1 0 0 9.851350737193352 0 0 0 0
+20 1 1 0 2.84384 9.851350737193352 0 0 0 0
+73 1 1 0 4.26576 0 0 0 0 0
+74 1 1 0 4.97672 1.231418842149169 0 0 0 0
+77 1 1 0 4.26576 2.462837684298338 0 0 0 0
+78 1 1 0 4.97672 3.694256526447507 0 0 0 0
+81 1 1 0 4.26576 4.925675368596676 0 0 0 0
+82 1 1 0 4.97672 6.157094210745845 0 0 0 0
+85 1 1 0 4.26576 7.388513052895014 0 0 0 0
+86 1 1 0 4.97672 8.619931895044184 0 0 0 0
+89 1 1 0 4.26576 9.851350737193352 0 0 0 0
+18 1 1 0 0.71096 11.082769579342521 0 0 0 0
+19 1 1 0 2.13288 11.082769579342521 0 0 0 0
+21 1 1 0 0 12.31418842149169 0 0 0 0
+22 1 1 0 0.71096 13.545607263640859 0 0 0 0
+23 1 1 0 2.13288 13.545607263640859 0 0 0 0
+24 1 1 0 2.84384 12.31418842149169 0 0 0 0
+25 1 1 0 0 14.777026105790029 0 0 0 0
+26 1 1 0 0.71096 16.008444947939196 0 0 0 0
+27 1 1 0 2.13288 16.008444947939196 0 0 0 0
+28 1 1 0 2.84384 14.777026105790029 0 0 0 0
+29 1 1 0 0 17.239863790088364 0 0 0 0
+30 1 1 0 0.71096 18.471282632237532 0 0 0 0
+31 1 1 0 2.13288 18.471282632237532 0 0 0 0
+32 1 1 0 2.84384 17.239863790088364 0 0 0 0
+33 1 1 0 0 19.702701474386703 0 0 0 0
+34 1 1 0 0.71096 20.93412031653587 0 0 0 0
+35 1 1 0 2.13288 20.93412031653587 0 0 0 0
+36 1 1 0 2.84384 19.702701474386703 0 0 0 0
+90 1 1 0 4.97672 11.082769579342521 0 0 0 0
+93 1 1 0 4.26576 12.31418842149169 0 0 0 0
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+782 0 0 0
+783 0 0 0
+784 0 0 0
+785 0 0 0
+786 0 0 0
+787 0 0 0
+788 0 0 0
+789 0 0 0
+790 0 0 0
+791 0 0 0
+792 0 0 0
+871 3.8388411617482983 2.1415774247586086 2.2282258014613365
+910 7.602860298670014 2.6393823107390926 0.5414737324680828
+873 20.507332409943604 5.51145846781714 8.496326839610182
+912 -3.629349712693535 23.337951853868613 -32.58198418026529
+872 4.080216979227207 -18.995820981792978 -6.328839221258122
+869 25.409329042660474 4.159096283589856 8.003159128696433
+868 -6.119380276761435 0.9901059131840709 -6.330598686020231
+870 -10.78856535095556 -17.561195466544348 -21.63165476286472
+911 14.291030359419361 -16.1359695519986 6.557863766321599
+
+Bonds
+
+1 1 880 881
+2 1 880 882
+3 1 823 824
+4 1 823 825
+5 1 838 839
+6 1 838 840
+7 1 895 896
+8 1 895 897
+9 1 913 914
+10 1 913 915
+11 1 916 917
+12 1 916 918
+13 1 817 818
+14 1 817 819
+15 1 934 935
+16 1 934 936
+17 1 844 845
+18 1 844 846
+19 1 865 866
+20 1 865 867
+21 1 928 929
+22 1 928 930
+23 1 832 833
+24 1 832 834
+25 1 793 794
+26 1 793 795
+27 1 883 884
+28 1 883 885
+29 1 856 857
+30 1 856 858
+31 1 892 893
+32 1 892 894
+33 1 886 887
+34 1 886 888
+35 1 826 827
+36 1 826 828
+37 1 925 926
+38 1 925 927
+39 1 877 878
+40 1 877 879
+41 1 835 836
+42 1 835 837
+43 1 811 812
+44 1 811 813
+45 1 847 848
+46 1 847 849
+47 1 841 842
+48 1 841 843
+49 1 805 806
+50 1 805 807
+51 1 862 863
+52 1 862 864
+53 1 808 809
+54 1 808 810
+55 1 820 821
+56 1 820 822
+57 1 814 815
+58 1 814 816
+59 1 802 803
+60 1 802 804
+61 1 931 932
+62 1 931 933
+63 1 907 908
+64 1 907 909
+65 1 904 905
+66 1 904 906
+67 1 829 830
+68 1 829 831
+69 1 919 920
+70 1 919 921
+71 1 859 860
+72 1 859 861
+73 1 889 890
+74 1 889 891
+75 1 874 875
+76 1 874 876
+77 1 850 851
+78 1 850 852
+79 1 799 800
+80 1 799 801
+81 1 853 854
+82 1 853 855
+83 1 796 797
+84 1 796 798
+85 1 898 899
+86 1 898 900
+87 1 922 923
+88 1 922 924
+89 1 901 902
+90 1 901 903
+91 1 871 872
+92 1 871 873
+93 1 910 911
+94 1 910 912
+95 1 868 869
+96 1 868 870
+
+Angles
+
+1 1 881 880 882
+2 1 824 823 825
+3 1 839 838 840
+4 1 896 895 897
+5 1 914 913 915
+6 1 917 916 918
+7 1 818 817 819
+8 1 935 934 936
+9 1 845 844 846
+10 1 866 865 867
+11 1 929 928 930
+12 1 833 832 834
+13 1 794 793 795
+14 1 884 883 885
+15 1 857 856 858
+16 1 893 892 894
+17 1 887 886 888
+18 1 827 826 828
+19 1 926 925 927
+20 1 878 877 879
+21 1 836 835 837
+22 1 812 811 813
+23 1 848 847 849
+24 1 842 841 843
+25 1 806 805 807
+26 1 863 862 864
+27 1 809 808 810
+28 1 821 820 822
+29 1 815 814 816
+30 1 803 802 804
+31 1 932 931 933
+32 1 908 907 909
+33 1 905 904 906
+34 1 830 829 831
+35 1 920 919 921
+36 1 860 859 861
+37 1 890 889 891
+38 1 875 874 876
+39 1 851 850 852
+40 1 800 799 801
+41 1 854 853 855
+42 1 797 796 798
+43 1 899 898 900
+44 1 923 922 924
+45 1 902 901 903
+46 1 872 871 873
+47 1 911 910 912
+48 1 869 868 870
diff --git a/examples/PACKAGES/interlayer/ilp_water_2dm/in.gr_water b/examples/PACKAGES/interlayer/ilp_water_2dm/in.gr_water
new file mode 100644
index 0000000000..9fccbf733b
--- /dev/null
+++ b/examples/PACKAGES/interlayer/ilp_water_2dm/in.gr_water
@@ -0,0 +1,51 @@
+# Initialization
+units           metal
+boundary        p p p
+atom_style      full
+processors      * * 1     # domain decomposition over x and y
+read_data       ./gra_water.data
+mass            1 12.0107   # carbon   	mass (g/mole) 
+mass            2 15.9994   # oxygen    mass (g/mole) 
+mass            3 1.008     # hydrogen 	mass (g/mole) 
+# Separate atom groups
+group 		gr    molecule 1
+group 		water molecule 2
+######################## Potential defition ##############################
+# Interlayer potential
+pair_style  hybrid/overlay  ilp/water/2dm 16.0 lj/cut/tip4p/long 2 3 1 1 0.1546 10 8.5
+####################################################################
+pair_coeff  1 1   none
+pair_coeff  2 2   lj/cut/tip4p/long    8.0313e-3  3.1589  # O-O
+pair_coeff  2 3   lj/cut/tip4p/long    0.0 0.0  		  # O-H
+pair_coeff  3 3   lj/cut/tip4p/long    0.0 0.0  	      # H-H
+pair_coeff  * *   ilp/water/2dm        COH.ILP C Ow Hw    # C-water    
+# bond and angle
+bond_style  	  harmonic
+bond_coeff  	  1 	0.0  0.9572
+angle_style 	  harmonic
+angle_coeff 	  1 	0.0  104.52
+# define kspace calculation
+kspace_style      pppm/tip4p 1E-5
+# Neighbor update settings
+neighbor        2.0 bin
+neigh_modify every 1 delay 5 check yes page 1000000 one 100000
+####################################################################
+# Calculate pair energy
+compute   	1 all pair lj/cut/tip4p/long
+compute   	2 all pair ilp/water/2dm
+compute		wt water temp
+variable  	TIP4P  equal  c_1
+variable  	EILP   equal  c_2     # total interlayer energy
+variable	temp_wt equal c_wt
+############# Output ##############
+thermo_style    custom step etotal pe ke v_TIP4P v_EILP  v_temp_wt
+thermo          100
+thermo_modify   lost error
+
+fix				subf gr setforce 0.0 0.0 0.0
+fix 			1 	water shake 0.0001 20 100 b 1 a 1
+
+timestep  		1e-3  
+velocity  	  	water create 300.0 12345 dist gaussian mom yes rot yes
+fix				2 water nve
+run			    1000
diff --git a/examples/PACKAGES/interlayer/ilp_water_2dm/in.gr_water.opt b/examples/PACKAGES/interlayer/ilp_water_2dm/in.gr_water.opt
new file mode 100644
index 0000000000..1b38ab6e6e
--- /dev/null
+++ b/examples/PACKAGES/interlayer/ilp_water_2dm/in.gr_water.opt
@@ -0,0 +1,51 @@
+# Initialization
+units           metal
+boundary        p p p
+atom_style      full
+processors      * * 1     # domain decomposition over x and y
+read_data       ./gra_water.data
+mass            1 12.0107   # carbon   	mass (g/mole) 
+mass            2 15.9994   # oxygen    mass (g/mole) 
+mass            3 1.008     # hydrogen 	mass (g/mole) 
+# Separate atom groups
+group 		gr    molecule 1
+group 		water molecule 2
+######################## Potential defition ##############################
+# Interlayer potential
+pair_style  hybrid/overlay  ilp/water/2dm/opt 16.0 lj/cut/tip4p/long 2 3 1 1 0.1546 10 8.5
+####################################################################
+pair_coeff  1 1   none
+pair_coeff  2 2   lj/cut/tip4p/long    8.0313e-3  3.1589  # O-O
+pair_coeff  2 3   lj/cut/tip4p/long    0.0 0.0  		  # O-H
+pair_coeff  3 3   lj/cut/tip4p/long    0.0 0.0  	      # H-H
+pair_coeff  * *   ilp/water/2dm/opt        COH.ILP C Ow Hw    # C-water    
+# bond and angle
+bond_style  	  harmonic
+bond_coeff  	  1 	0.0  0.9572
+angle_style 	  harmonic
+angle_coeff 	  1 	0.0  104.52
+# define kspace calculation
+kspace_style      pppm/tip4p 1E-5
+# Neighbor update settings
+neighbor        2.0 bin
+neigh_modify every 1 delay 5 check yes page 1000000 one 100000
+####################################################################
+# Calculate pair energy
+compute   	1 all pair lj/cut/tip4p/long
+compute   	2 all pair ilp/water/2dm/opt
+compute		wt water temp
+variable  	TIP4P  equal  c_1
+variable  	EILP   equal  c_2     # total interlayer energy
+variable	temp_wt equal c_wt
+############# Output ##############
+thermo_style    custom step etotal pe ke v_TIP4P v_EILP  v_temp_wt
+thermo          100
+thermo_modify   lost error
+
+fix				subf gr setforce 0.0 0.0 0.0
+fix 			1 	water shake 0.0001 20 100 b 1 a 1
+
+timestep  		1e-3  
+velocity  	  	water create 300.0 12345 dist gaussian mom yes rot yes
+fix				2 water nve
+run			    1000
diff --git a/examples/PACKAGES/interlayer/ilp_water_2dm/log.18May23.water.g++.1 b/examples/PACKAGES/interlayer/ilp_water_2dm/log.18May23.water.g++.1
new file mode 100644
index 0000000000..6e13280f70
--- /dev/null
+++ b/examples/PACKAGES/interlayer/ilp_water_2dm/log.18May23.water.g++.1
@@ -0,0 +1,234 @@
+LAMMPS (23 Jun 2022)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:98)
+  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
+read_data       ./gra_water.data
+Reading data file ...
+  orthogonal box = (0 0 0) to (46.92336 44.331078 200)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  936 atoms
+  reading velocities ...
+  936 velocities
+  scanning bonds ...
+  2 = max bonds/atom
+  scanning angles ...
+  1 = max angles/atom
+  reading bonds ...
+  96 bonds
+  reading angles ...
+  48 angles
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     2 = max # of 1-2 neighbors
+     1 = max # of 1-3 neighbors
+     1 = max # of 1-4 neighbors
+     2 = max # of special neighbors
+  special bonds CPU = 0.005 seconds
+  read_data CPU = 0.020 seconds
+mass            1 12.0107   # carbon   	mass (g/mole)
+mass            2 15.9994   # oxygen    mass (g/mole)
+mass            3 1.008     # hydrogen 	mass (g/mole)
+# Separate atom groups
+group 		gr    molecule 1
+792 atoms in group gr
+group 		water molecule 2
+144 atoms in group water
+######################## Potential defition ##############################
+# Interlayer potential
+pair_style  hybrid/overlay  ilp/water/2dm 16.0 lj/cut/tip4p/long 2 3 1 1 0.1546 10 8.5
+####################################################################
+pair_coeff  1 1   none
+pair_coeff  2 2   lj/cut/tip4p/long    8.0313e-3  3.1589  # O-O
+pair_coeff  2 3   lj/cut/tip4p/long    0.0 0.0  		  # O-H
+pair_coeff  3 3   lj/cut/tip4p/long    0.0 0.0  	      # H-H
+pair_coeff  * *   ilp/water/2dm        COH.ILP C Ow Hw    # C-water
+Reading ilp/water/2dm potential file COH.ILP with DATE: 2023-05-17
+# bond and angle
+bond_style  	  harmonic
+bond_coeff  	  1 	0.0  0.9572
+angle_style 	  harmonic
+angle_coeff 	  1 	0.0  104.52
+# define kspace calculation
+kspace_style      pppm/tip4p 1E-5
+# Neighbor update settings
+neighbor        2.0 bin
+neigh_modify every 1 delay 5 check yes page 1000000 one 100000
+####################################################################
+# Calculate pair energy
+compute   	1 all pair lj/cut/tip4p/long
+compute   	2 all pair ilp/water/2dm
+compute		wt water temp
+variable  	TIP4P  equal  c_1
+variable  	EILP   equal  c_2     # total interlayer energy
+variable	temp_wt equal c_wt
+############# Output ##############
+thermo_style    custom step etotal pe ke v_TIP4P v_EILP  v_temp_wt
+thermo          100
+thermo_modify   lost error
+
+fix				subf gr setforce 0.0 0.0 0.0
+fix 			1 	water shake 0.0001 20 100 b 1 a 1
+       0 = # of size 2 clusters
+       0 = # of size 3 clusters
+       0 = # of size 4 clusters
+      48 = # of frozen angles
+  find clusters CPU = 0.001 seconds
+
+timestep  		1e-3
+velocity  	  	water create 300.0 12345 dist gaussian mom yes rot yes
+fix				2 water nve
+run			    1000
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Your simulation uses code contributions which should be cited:
+
+- ilp/graphene/hbn potential doi:10.1021/acs.nanolett.8b02848
+@Article{Ouyang2018
+ author = {W. Ouyang, D. Mandelli, M. Urbakh, and O. Hod},
+ title = {Nanoserpents: Graphene Nanoribbon Motion on Two-Dimensional Hexagonal Materials},
+ journal = {Nano Letters},
+ volume =  18,
+ pages =   {6009}
+ year =    2018,
+}
+
+- ilp/tmd potential doi/10.1021/acs.jctc.1c00782
+@Article{Ouyang2021
+ author = {W. Ouyang, R. Sofer, X. Gao, J. Hermann, A. Tkatchenko, L. Kronik, M. Urbakh, and O. Hod},
+ title = {Anisotropic Interlayer Force Field for Transition Metal Dichalcogenides: The Case of Molybdenum Disulfide},
+ journal = {J. Chem. Theory Comput.},
+ volume =  17,
+ pages =   {7237–7245}
+ year =    2021,
+}
+
+- ilp/water/2dm potential doi/10.1021/acs.jpcc.2c08464
+@Article{Feng2023
+ author = {Z. Feng, Y. Yao, J. Liu, B. Wu, Z. Liu, and W. Ouyang},
+ title = {Registry-Dependent Potential for Interfaces of Water with Graphene},
+ journal = {J. Phys. Chem. C},
+ volume =  127,
+ pages =   {8704-8713}
+ year =    2023,
+}
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+PPPM initialization ...
+  extracting TIP4P info from pair style
+  using 12-bit tables for long-range coulomb (../kspace.cpp:342)
+  G vector (1/distance) = 0.28684806
+  grid = 25 24 80
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.0001640931
+  estimated relative force accuracy = 1.1395635e-05
+  using single precision MKL FFT
+  3d grid and FFT values/proc = 84320 48000
+WARNING: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions (../pair.cpp:239)
+Neighbor list info ...
+  update every 1 steps, delay 5 steps, check yes
+  max neighbors/atom: 100000, page size: 1000000
+  master list distance cutoff = 18
+  ghost atom cutoff = 18
+  binsize = 9, bins = 6 5 23
+  3 neighbor lists, perpetual/occasional/extra = 3 0 0
+  (1) pair ilp/water/2dm, perpetual
+      attributes: full, newton on, ghost
+      pair build: full/bin/ghost
+      stencil: full/ghost/bin/3d
+      bin: standard
+  (2) pair lj/cut/tip4p/long, 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/newton
+      stencil: half/bin/3d
+      bin: standard
+SHAKE stats (type/ave/delta/count) on step 0
+Bond:   1   0.957201  2.19705e-06       96
+Angle:  1   104.52    0.000203056       48
+Per MPI rank memory allocation (min/avg/max) = 33.53 | 33.53 | 33.53 Mbytes
+   Step         TotEng         PotEng         KinEng        v_TIP4P         v_EILP       v_temp_wt   
+         0  -16.131263     -19.815178      3.6839141      189.37246     -1.903543       300          
+SHAKE stats (type/ave/delta/count) on step 100
+Bond:   1   0.9572    9.54949e-07       96
+Angle:  1   104.52    6.01522e-05       48
+       100  -17.494868     -20.796993      3.3021253      188.4955      -1.8981262      268.90898    
+SHAKE stats (type/ave/delta/count) on step 200
+Bond:   1   0.9572    9.63922e-07       96
+Angle:  1   104.52    7.7021e-05        48
+       200  -17.486271     -21.194892      3.7086213      188.14561     -1.9871708      302.01203    
+SHAKE stats (type/ave/delta/count) on step 300
+Bond:   1   0.9572    1.4264e-06        96
+Angle:  1   104.52    6.48393e-05       48
+       300  -17.502844     -20.993704      3.49086        188.23268     -1.8457229      284.27861    
+SHAKE stats (type/ave/delta/count) on step 400
+Bond:   1   0.9572    1.33728e-06       96
+Angle:  1   104.52    7.6239e-05        48
+       400  -17.495287     -20.828353      3.3330658      188.48002     -1.8429075      271.42862    
+SHAKE stats (type/ave/delta/count) on step 500
+Bond:   1   0.9572    1.14685e-06       96
+Angle:  1   104.52    8.58621e-05       48
+       500  -17.491435     -20.443044      2.9516084      188.7589      -1.8566335      240.36459    
+SHAKE stats (type/ave/delta/count) on step 600
+Bond:   1   0.9572    9.17601e-07       96
+Angle:  1   104.52    8.24516e-05       48
+       600  -17.505684     -20.608457      3.1027731      188.72078     -1.9560796      252.67471    
+SHAKE stats (type/ave/delta/count) on step 700
+Bond:   1   0.9572    9.50422e-07       96
+Angle:  1   104.52    5.62423e-05       48
+       700  -17.496703     -21.072663      3.5759596      188.2777      -1.9833956      291.20871    
+SHAKE stats (type/ave/delta/count) on step 800
+Bond:   1   0.9572    1.15262e-06       96
+Angle:  1   104.52    7.02157e-05       48
+       800  -17.478623     -20.819504      3.3408809      188.37868     -1.9112996      272.06505    
+SHAKE stats (type/ave/delta/count) on step 900
+Bond:   1   0.9572    9.14138e-07       96
+Angle:  1   104.52    6.98742e-05       48
+       900  -17.48086      -20.728495      3.2476349      188.59022     -1.8922102      264.47155    
+SHAKE stats (type/ave/delta/count) on step 1000
+Bond:   1   0.9572    1.00586e-06       96
+Angle:  1   104.52    0.000111712       48
+      1000  -17.498465     -20.331545      2.8330804      188.87473     -1.812177       230.71225    
+Loop time of 20.801 on 1 procs for 1000 steps with 936 atoms
+
+Performance: 4.154 ns/day, 5.778 hours/ns, 48.075 timesteps/s
+99.9% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 16.429     | 16.429     | 16.429     |   0.0 | 78.98
+Bond    | 0.0010991  | 0.0010991  | 0.0010991  |   0.0 |  0.01
+Kspace  | 3.4769     | 3.4769     | 3.4769     |   0.0 | 16.72
+Neigh   | 0.83359    | 0.83359    | 0.83359    |   0.0 |  4.01
+Comm    | 0.028825   | 0.028825   | 0.028825   |   0.0 |  0.14
+Output  | 0.00046349 | 0.00046349 | 0.00046349 |   0.0 |  0.00
+Modify  | 0.01943    | 0.01943    | 0.01943    |   0.0 |  0.09
+Other   |            | 0.01154    |            |       |  0.06
+
+Nlocal:            936 ave         936 max         936 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:           5242 ave        5242 max        5242 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:       431382 ave      431382 max      431382 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 431382
+Ave neighs/atom = 460.87821
+Ave special neighs/atom = 0.30769231
+Neighbor list builds = 28
+Dangerous builds = 0
+Total wall time: 0:00:21
diff --git a/examples/PACKAGES/interlayer/ilp_water_2dm/log.18May23.water.g++.4 b/examples/PACKAGES/interlayer/ilp_water_2dm/log.18May23.water.g++.4
new file mode 100644
index 0000000000..078ca76e2e
--- /dev/null
+++ b/examples/PACKAGES/interlayer/ilp_water_2dm/log.18May23.water.g++.4
@@ -0,0 +1,234 @@
+LAMMPS (23 Jun 2022)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:98)
+  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
+read_data       ./gra_water.data
+Reading data file ...
+  orthogonal box = (0 0 0) to (46.92336 44.331078 200)
+  2 by 2 by 1 MPI processor grid
+  reading atoms ...
+  936 atoms
+  reading velocities ...
+  936 velocities
+  scanning bonds ...
+  2 = max bonds/atom
+  scanning angles ...
+  1 = max angles/atom
+  reading bonds ...
+  96 bonds
+  reading angles ...
+  48 angles
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     2 = max # of 1-2 neighbors
+     1 = max # of 1-3 neighbors
+     1 = max # of 1-4 neighbors
+     2 = max # of special neighbors
+  special bonds CPU = 0.003 seconds
+  read_data CPU = 0.018 seconds
+mass            1 12.0107   # carbon   	mass (g/mole)
+mass            2 15.9994   # oxygen    mass (g/mole)
+mass            3 1.008     # hydrogen 	mass (g/mole)
+# Separate atom groups
+group 		gr    molecule 1
+792 atoms in group gr
+group 		water molecule 2
+144 atoms in group water
+######################## Potential defition ##############################
+# Interlayer potential
+pair_style  hybrid/overlay  ilp/water/2dm 16.0 lj/cut/tip4p/long 2 3 1 1 0.1546 10 8.5
+####################################################################
+pair_coeff  1 1   none
+pair_coeff  2 2   lj/cut/tip4p/long    8.0313e-3  3.1589  # O-O
+pair_coeff  2 3   lj/cut/tip4p/long    0.0 0.0  		  # O-H
+pair_coeff  3 3   lj/cut/tip4p/long    0.0 0.0  	      # H-H
+pair_coeff  * *   ilp/water/2dm        COH.ILP C Ow Hw    # C-water
+Reading ilp/water/2dm potential file COH.ILP with DATE: 2023-05-17
+# bond and angle
+bond_style  	  harmonic
+bond_coeff  	  1 	0.0  0.9572
+angle_style 	  harmonic
+angle_coeff 	  1 	0.0  104.52
+# define kspace calculation
+kspace_style      pppm/tip4p 1E-5
+# Neighbor update settings
+neighbor        2.0 bin
+neigh_modify every 1 delay 5 check yes page 1000000 one 100000
+####################################################################
+# Calculate pair energy
+compute   	1 all pair lj/cut/tip4p/long
+compute   	2 all pair ilp/water/2dm
+compute		wt water temp
+variable  	TIP4P  equal  c_1
+variable  	EILP   equal  c_2     # total interlayer energy
+variable	temp_wt equal c_wt
+############# Output ##############
+thermo_style    custom step etotal pe ke v_TIP4P v_EILP  v_temp_wt
+thermo          100
+thermo_modify   lost error
+
+fix				subf gr setforce 0.0 0.0 0.0
+fix 			1 	water shake 0.0001 20 100 b 1 a 1
+       0 = # of size 2 clusters
+       0 = # of size 3 clusters
+       0 = # of size 4 clusters
+      48 = # of frozen angles
+  find clusters CPU = 0.001 seconds
+
+timestep  		1e-3
+velocity  	  	water create 300.0 12345 dist gaussian mom yes rot yes
+fix				2 water nve
+run			    1000
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Your simulation uses code contributions which should be cited:
+
+- ilp/graphene/hbn potential doi:10.1021/acs.nanolett.8b02848
+@Article{Ouyang2018
+ author = {W. Ouyang, D. Mandelli, M. Urbakh, and O. Hod},
+ title = {Nanoserpents: Graphene Nanoribbon Motion on Two-Dimensional Hexagonal Materials},
+ journal = {Nano Letters},
+ volume =  18,
+ pages =   {6009}
+ year =    2018,
+}
+
+- ilp/tmd potential doi/10.1021/acs.jctc.1c00782
+@Article{Ouyang2021
+ author = {W. Ouyang, R. Sofer, X. Gao, J. Hermann, A. Tkatchenko, L. Kronik, M. Urbakh, and O. Hod},
+ title = {Anisotropic Interlayer Force Field for Transition Metal Dichalcogenides: The Case of Molybdenum Disulfide},
+ journal = {J. Chem. Theory Comput.},
+ volume =  17,
+ pages =   {7237–7245}
+ year =    2021,
+}
+
+- ilp/water/2dm potential doi/10.1021/acs.jpcc.2c08464
+@Article{Feng2023
+ author = {Z. Feng, Y. Yao, J. Liu, B. Wu, Z. Liu, and W. Ouyang},
+ title = {Registry-Dependent Potential for Interfaces of Water with Graphene},
+ journal = {J. Phys. Chem. C},
+ volume =  127,
+ pages =   {8704-8713}
+ year =    2023,
+}
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+PPPM initialization ...
+  extracting TIP4P info from pair style
+  using 12-bit tables for long-range coulomb (../kspace.cpp:342)
+  G vector (1/distance) = 0.28684806
+  grid = 25 24 80
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.0001640931
+  estimated relative force accuracy = 1.1395635e-05
+  using single precision MKL FFT
+  3d grid and FFT values/proc = 30685 12480
+WARNING: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions (../pair.cpp:239)
+Neighbor list info ...
+  update every 1 steps, delay 5 steps, check yes
+  max neighbors/atom: 100000, page size: 1000000
+  master list distance cutoff = 18
+  ghost atom cutoff = 18
+  binsize = 9, bins = 6 5 23
+  3 neighbor lists, perpetual/occasional/extra = 3 0 0
+  (1) pair ilp/water/2dm, perpetual
+      attributes: full, newton on, ghost
+      pair build: full/bin/ghost
+      stencil: full/ghost/bin/3d
+      bin: standard
+  (2) pair lj/cut/tip4p/long, 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/newton
+      stencil: half/bin/3d
+      bin: standard
+SHAKE stats (type/ave/delta/count) on step 0
+Bond:   1   0.957201  2.19705e-06       96
+Angle:  1   104.52    0.000203056       48
+Per MPI rank memory allocation (min/avg/max) = 25.84 | 25.88 | 25.92 Mbytes
+   Step         TotEng         PotEng         KinEng        v_TIP4P         v_EILP       v_temp_wt   
+         0  -16.131263     -19.815178      3.6839141      189.37246     -1.903543       300          
+SHAKE stats (type/ave/delta/count) on step 100
+Bond:   1   0.9572    9.54949e-07       96
+Angle:  1   104.52    6.01522e-05       48
+       100  -17.494869     -20.796995      3.3021253      188.4955      -1.8981262      268.90898    
+SHAKE stats (type/ave/delta/count) on step 200
+Bond:   1   0.9572    9.63922e-07       96
+Angle:  1   104.52    7.7021e-05        48
+       200  -17.48627      -21.194892      3.7086213      188.14561     -1.9871708      302.01203    
+SHAKE stats (type/ave/delta/count) on step 300
+Bond:   1   0.9572    1.4264e-06        96
+Angle:  1   104.52    6.48393e-05       48
+       300  -17.502843     -20.993703      3.4908599      188.23268     -1.8457229      284.27861    
+SHAKE stats (type/ave/delta/count) on step 400
+Bond:   1   0.9572    1.33728e-06       96
+Angle:  1   104.52    7.6239e-05        48
+       400  -17.495285     -20.82835       3.333065       188.48003     -1.8429074      271.42856    
+SHAKE stats (type/ave/delta/count) on step 500
+Bond:   1   0.9572    1.14685e-06       96
+Angle:  1   104.52    8.58621e-05       48
+       500  -17.491436     -20.443043      2.9516075      188.7589      -1.8566335      240.36452    
+SHAKE stats (type/ave/delta/count) on step 600
+Bond:   1   0.9572    9.17601e-07       96
+Angle:  1   104.52    8.24517e-05       48
+       600  -17.505683     -20.608456      3.1027734      188.72078     -1.9560795      252.67474    
+SHAKE stats (type/ave/delta/count) on step 700
+Bond:   1   0.9572    9.50425e-07       96
+Angle:  1   104.52    5.62422e-05       48
+       700  -17.496706     -21.072664      3.575958       188.2777      -1.9833951      291.20858    
+SHAKE stats (type/ave/delta/count) on step 800
+Bond:   1   0.9572    1.15256e-06       96
+Angle:  1   104.52    7.02177e-05       48
+       800  -17.478628     -20.819507      3.340879       188.37868     -1.9113009      272.06489    
+SHAKE stats (type/ave/delta/count) on step 900
+Bond:   1   0.9572    9.14163e-07       96
+Angle:  1   104.52    6.98849e-05       48
+       900  -17.480865     -20.728504      3.2476386      188.5902      -1.8922108      264.47185    
+SHAKE stats (type/ave/delta/count) on step 1000
+Bond:   1   0.9572    1.00568e-06       96
+Angle:  1   104.52    0.000111707       48
+      1000  -17.498474     -20.331607      2.833133       188.87466     -1.8121689      230.71654    
+Loop time of 9.42273 on 4 procs for 1000 steps with 936 atoms
+
+Performance: 9.169 ns/day, 2.617 hours/ns, 106.126 timesteps/s
+97.1% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 2.2328     | 4.3228     | 7.5931     | 103.1 | 45.88
+Bond    | 0.00084131 | 0.00088983 | 0.00095229 |   0.0 |  0.01
+Kspace  | 1.3979     | 4.6476     | 6.7252     |  98.8 | 49.32
+Neigh   | 0.34367    | 0.34371    | 0.34376    |   0.0 |  3.65
+Comm    | 0.042806   | 0.062908   | 0.075887   |   5.4 |  0.67
+Output  | 0.00037677 | 0.00041431 | 0.0004619  |   0.0 |  0.00
+Modify  | 0.028432   | 0.031138   | 0.034528   |   1.3 |  0.33
+Other   |            | 0.01321    |            |       |  0.14
+
+Nlocal:            234 ave         302 max         198 min
+Histogram: 2 0 0 1 0 0 0 0 0 1
+Nghost:         2876.5 ave        3122 max        2632 min
+Histogram: 1 0 1 0 0 0 0 1 0 1
+Neighs:              0 ave           0 max           0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs:       107846 ave      150684 max       82181 min
+Histogram: 2 0 0 0 1 0 0 0 0 1
+
+Total # of neighbors = 431382
+Ave neighs/atom = 460.87821
+Ave special neighs/atom = 0.30769231
+Neighbor list builds = 28
+Dangerous builds = 0
+Total wall time: 0:00:09
diff --git a/examples/PACKAGES/interlayer/ilp_water_2dm/log.18May23.water.opt.g++.1 b/examples/PACKAGES/interlayer/ilp_water_2dm/log.18May23.water.opt.g++.1
new file mode 100644
index 0000000000..c6a11d209d
--- /dev/null
+++ b/examples/PACKAGES/interlayer/ilp_water_2dm/log.18May23.water.opt.g++.1
@@ -0,0 +1,251 @@
+LAMMPS (23 Jun 2022)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:98)
+  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
+read_data       ./gra_water.data
+Reading data file ...
+  orthogonal box = (0 0 0) to (46.92336 44.331078 200)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  936 atoms
+  reading velocities ...
+  936 velocities
+  scanning bonds ...
+  2 = max bonds/atom
+  scanning angles ...
+  1 = max angles/atom
+  reading bonds ...
+  96 bonds
+  reading angles ...
+  48 angles
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     2 = max # of 1-2 neighbors
+     1 = max # of 1-3 neighbors
+     1 = max # of 1-4 neighbors
+     2 = max # of special neighbors
+  special bonds CPU = 0.005 seconds
+  read_data CPU = 0.020 seconds
+mass            1 12.0107   # carbon   	mass (g/mole)
+mass            2 15.9994   # oxygen    mass (g/mole)
+mass            3 1.008     # hydrogen 	mass (g/mole)
+# Separate atom groups
+group 		gr    molecule 1
+792 atoms in group gr
+group 		water molecule 2
+144 atoms in group water
+######################## Potential defition ##############################
+# Interlayer potential
+pair_style  hybrid/overlay  ilp/water/2dm/opt 16.0 lj/cut/tip4p/long 2 3 1 1 0.1546 10 8.5
+####################################################################
+pair_coeff  1 1   none
+pair_coeff  2 2   lj/cut/tip4p/long    8.0313e-3  3.1589  # O-O
+pair_coeff  2 3   lj/cut/tip4p/long    0.0 0.0  		  # O-H
+pair_coeff  3 3   lj/cut/tip4p/long    0.0 0.0  	      # H-H
+pair_coeff  * *   ilp/water/2dm/opt        COH.ILP C Ow Hw    # C-water
+Reading ilp/water/2dm potential file COH.ILP with DATE: 2023-05-17
+# bond and angle
+bond_style  	  harmonic
+bond_coeff  	  1 	0.0  0.9572
+angle_style 	  harmonic
+angle_coeff 	  1 	0.0  104.52
+# define kspace calculation
+kspace_style      pppm/tip4p 1E-5
+# Neighbor update settings
+neighbor        2.0 bin
+neigh_modify every 1 delay 5 check yes page 1000000 one 100000
+####################################################################
+# Calculate pair energy
+compute   	1 all pair lj/cut/tip4p/long
+compute   	2 all pair ilp/water/2dm/opt
+compute		wt water temp
+variable  	TIP4P  equal  c_1
+variable  	EILP   equal  c_2     # total interlayer energy
+variable	temp_wt equal c_wt
+############# Output ##############
+thermo_style    custom step etotal pe ke v_TIP4P v_EILP  v_temp_wt
+thermo          100
+thermo_modify   lost error
+
+fix				subf gr setforce 0.0 0.0 0.0
+fix 			1 	water shake 0.0001 20 100 b 1 a 1
+       0 = # of size 2 clusters
+       0 = # of size 3 clusters
+       0 = # of size 4 clusters
+      48 = # of frozen angles
+  find clusters CPU = 0.001 seconds
+
+timestep  		1e-3
+velocity  	  	water create 300.0 12345 dist gaussian mom yes rot yes
+fix				2 water nve
+run			    1000
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Your simulation uses code contributions which should be cited:
+
+- ilp/graphene/hbn potential doi:10.1021/acs.nanolett.8b02848
+@Article{Ouyang2018
+ author = {W. Ouyang, D. Mandelli, M. Urbakh, and O. Hod},
+ title = {Nanoserpents: Graphene Nanoribbon Motion on Two-Dimensional Hexagonal Materials},
+ journal = {Nano Letters},
+ volume =  18,
+ pages =   {6009}
+ year =    2018,
+}
+
+- ilp/tmd potential doi/10.1021/acs.jctc.1c00782
+@Article{Ouyang2021
+ author = {W. Ouyang, R. Sofer, X. Gao, J. Hermann, A. Tkatchenko, L. Kronik, M. Urbakh, and O. Hod},
+ title = {Anisotropic Interlayer Force Field for Transition Metal Dichalcogenides: The Case of Molybdenum Disulfide},
+ journal = {J. Chem. Theory Comput.},
+ volume =  17,
+ pages =   {7237–7245}
+ year =    2021,
+}
+
+- ilp/water/2dm potential doi/10.1021/acs.jpcc.2c08464
+@Article{Feng2023
+ author = {Z. Feng, Y. Yao, J. Liu, B. Wu, Z. Liu, and W. Ouyang},
+ title = {Registry-Dependent Potential for Interfaces of Water with Graphene},
+ journal = {J. Phys. Chem. C},
+ volume =  127,
+ pages =   {8704-8713}
+ year =    2023,
+}
+
+- ilp/graphene/hbn/opt potential doi:10.1145/3458817.3476137
+@inproceedings{gao2021lmff
+ author = {Gao, Ping and Duan, Xiaohui and Others},
+ title = {LMFF: Efficient and Scalable Layered Materials Force Field on Heterogeneous Many-Core Processors},
+ year = {2021},
+ isbn = {9781450384421},
+ publisher = {Association for Computing Machinery},
+ address = {New York, NY, USA},
+ url = {https://doi.org/10.1145/3458817.3476137},
+ doi = {10.1145/3458817.3476137},
+ booktitle = {Proceedings of the International Conference for High Performance Computing, Networking, Storage and Analysis},
+ articleno = {42},
+ numpages = {14},
+ location = {St. Louis, Missouri},
+ series = {SC'21},
+}
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+PPPM initialization ...
+  extracting TIP4P info from pair style
+  using 12-bit tables for long-range coulomb (../kspace.cpp:342)
+  G vector (1/distance) = 0.28684806
+  grid = 25 24 80
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.0001640931
+  estimated relative force accuracy = 1.1395635e-05
+  using single precision MKL FFT
+  3d grid and FFT values/proc = 84320 48000
+WARNING: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions (../pair.cpp:239)
+Neighbor list info ...
+  update every 1 steps, delay 5 steps, check yes
+  max neighbors/atom: 100000, page size: 1000000
+  master list distance cutoff = 18
+  ghost atom cutoff = 18
+  binsize = 9, bins = 6 5 23
+  3 neighbor lists, perpetual/occasional/extra = 3 0 0
+  (1) pair ilp/water/2dm/opt, perpetual
+      attributes: full, newton on
+      pair build: full/bin
+      stencil: full/bin/3d
+      bin: standard
+  (2) pair lj/cut/tip4p/long, perpetual, skip from (3)
+      attributes: half, newton on
+      pair build: skip
+      stencil: none
+      bin: none
+  (3) neighbor class addition, perpetual, half/full from (1)
+      attributes: half, newton on
+      pair build: halffull/newton
+      stencil: none
+      bin: none
+SHAKE stats (type/ave/delta/count) on step 0
+Bond:   1   0.957201  2.19705e-06       96
+Angle:  1   104.52    0.000203056       48
+Per MPI rank memory allocation (min/avg/max) = 25.89 | 25.89 | 25.89 Mbytes
+   Step         TotEng         PotEng         KinEng        v_TIP4P         v_EILP       v_temp_wt   
+         0  -16.131263     -19.815178      3.6839141      189.37246     -1.903543       300          
+SHAKE stats (type/ave/delta/count) on step 100
+Bond:   1   0.9572    9.54949e-07       96
+Angle:  1   104.52    6.01522e-05       48
+       100  -17.494868     -20.796993      3.3021253      188.4955      -1.8981262      268.90898    
+SHAKE stats (type/ave/delta/count) on step 200
+Bond:   1   0.9572    9.63922e-07       96
+Angle:  1   104.52    7.7021e-05        48
+       200  -17.486271     -21.194892      3.7086213      188.14561     -1.9871708      302.01203    
+SHAKE stats (type/ave/delta/count) on step 300
+Bond:   1   0.9572    1.4264e-06        96
+Angle:  1   104.52    6.48393e-05       48
+       300  -17.502844     -20.993704      3.49086        188.23268     -1.8457229      284.27861    
+SHAKE stats (type/ave/delta/count) on step 400
+Bond:   1   0.9572    1.33728e-06       96
+Angle:  1   104.52    7.6239e-05        48
+       400  -17.495287     -20.828353      3.3330658      188.48002     -1.8429075      271.42862    
+SHAKE stats (type/ave/delta/count) on step 500
+Bond:   1   0.9572    1.14685e-06       96
+Angle:  1   104.52    8.58621e-05       48
+       500  -17.491436     -20.443044      2.9516084      188.7589      -1.8566335      240.36459    
+SHAKE stats (type/ave/delta/count) on step 600
+Bond:   1   0.9572    9.17601e-07       96
+Angle:  1   104.52    8.24516e-05       48
+       600  -17.505684     -20.608457      3.1027731      188.72078     -1.9560796      252.67471    
+SHAKE stats (type/ave/delta/count) on step 700
+Bond:   1   0.9572    9.50422e-07       96
+Angle:  1   104.52    5.62423e-05       48
+       700  -17.496701     -21.07266       3.5759595      188.2777      -1.9833956      291.20871    
+SHAKE stats (type/ave/delta/count) on step 800
+Bond:   1   0.9572    1.15262e-06       96
+Angle:  1   104.52    7.02158e-05       48
+       800  -17.478623     -20.819504      3.340881       188.37868     -1.9112996      272.06506    
+SHAKE stats (type/ave/delta/count) on step 900
+Bond:   1   0.9572    9.14138e-07       96
+Angle:  1   104.52    6.98742e-05       48
+       900  -17.480864     -20.728498      3.2476343      188.59022     -1.8922102      264.4715     
+SHAKE stats (type/ave/delta/count) on step 1000
+Bond:   1   0.9572    1.00586e-06       96
+Angle:  1   104.52    0.000111711       48
+      1000  -17.498466     -20.331547      2.8330808      188.87473     -1.8121768      230.71228    
+Loop time of 8.95265 on 1 procs for 1000 steps with 936 atoms
+
+Performance: 9.651 ns/day, 2.487 hours/ns, 111.699 timesteps/s
+100.0% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 5.2127     | 5.2127     | 5.2127     |   0.0 | 58.23
+Bond    | 0.00083377 | 0.00083377 | 0.00083377 |   0.0 |  0.01
+Kspace  | 3.5005     | 3.5005     | 3.5005     |   0.0 | 39.10
+Neigh   | 0.17946    | 0.17946    | 0.17946    |   0.0 |  2.00
+Comm    | 0.028553   | 0.028553   | 0.028553   |   0.0 |  0.32
+Output  | 0.00035446 | 0.00035446 | 0.00035446 |   0.0 |  0.00
+Modify  | 0.01889    | 0.01889    | 0.01889    |   0.0 |  0.21
+Other   |            | 0.01135    |            |       |  0.13
+
+Nlocal:            936 ave         936 max         936 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:           5242 ave        5242 max        5242 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:       431382 ave      431382 max      431382 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 431382
+Ave neighs/atom = 460.87821
+Ave special neighs/atom = 0.30769231
+Neighbor list builds = 28
+Dangerous builds = 0
+Total wall time: 0:00:09
diff --git a/examples/PACKAGES/interlayer/ilp_water_2dm/log.18May23.water.opt.g++.4 b/examples/PACKAGES/interlayer/ilp_water_2dm/log.18May23.water.opt.g++.4
new file mode 100644
index 0000000000..852c429323
--- /dev/null
+++ b/examples/PACKAGES/interlayer/ilp_water_2dm/log.18May23.water.opt.g++.4
@@ -0,0 +1,251 @@
+LAMMPS (23 Jun 2022)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:98)
+  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
+read_data       ./gra_water.data
+Reading data file ...
+  orthogonal box = (0 0 0) to (46.92336 44.331078 200)
+  2 by 2 by 1 MPI processor grid
+  reading atoms ...
+  936 atoms
+  reading velocities ...
+  936 velocities
+  scanning bonds ...
+  2 = max bonds/atom
+  scanning angles ...
+  1 = max angles/atom
+  reading bonds ...
+  96 bonds
+  reading angles ...
+  48 angles
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     2 = max # of 1-2 neighbors
+     1 = max # of 1-3 neighbors
+     1 = max # of 1-4 neighbors
+     2 = max # of special neighbors
+  special bonds CPU = 0.003 seconds
+  read_data CPU = 0.017 seconds
+mass            1 12.0107   # carbon   	mass (g/mole)
+mass            2 15.9994   # oxygen    mass (g/mole)
+mass            3 1.008     # hydrogen 	mass (g/mole)
+# Separate atom groups
+group 		gr    molecule 1
+792 atoms in group gr
+group 		water molecule 2
+144 atoms in group water
+######################## Potential defition ##############################
+# Interlayer potential
+pair_style  hybrid/overlay  ilp/water/2dm/opt 16.0 lj/cut/tip4p/long 2 3 1 1 0.1546 10 8.5
+####################################################################
+pair_coeff  1 1   none
+pair_coeff  2 2   lj/cut/tip4p/long    8.0313e-3  3.1589  # O-O
+pair_coeff  2 3   lj/cut/tip4p/long    0.0 0.0  		  # O-H
+pair_coeff  3 3   lj/cut/tip4p/long    0.0 0.0  	      # H-H
+pair_coeff  * *   ilp/water/2dm/opt        COH.ILP C Ow Hw    # C-water
+Reading ilp/water/2dm potential file COH.ILP with DATE: 2023-05-17
+# bond and angle
+bond_style  	  harmonic
+bond_coeff  	  1 	0.0  0.9572
+angle_style 	  harmonic
+angle_coeff 	  1 	0.0  104.52
+# define kspace calculation
+kspace_style      pppm/tip4p 1E-5
+# Neighbor update settings
+neighbor        2.0 bin
+neigh_modify every 1 delay 5 check yes page 1000000 one 100000
+####################################################################
+# Calculate pair energy
+compute   	1 all pair lj/cut/tip4p/long
+compute   	2 all pair ilp/water/2dm/opt
+compute		wt water temp
+variable  	TIP4P  equal  c_1
+variable  	EILP   equal  c_2     # total interlayer energy
+variable	temp_wt equal c_wt
+############# Output ##############
+thermo_style    custom step etotal pe ke v_TIP4P v_EILP  v_temp_wt
+thermo          100
+thermo_modify   lost error
+
+fix				subf gr setforce 0.0 0.0 0.0
+fix 			1 	water shake 0.0001 20 100 b 1 a 1
+       0 = # of size 2 clusters
+       0 = # of size 3 clusters
+       0 = # of size 4 clusters
+      48 = # of frozen angles
+  find clusters CPU = 0.001 seconds
+
+timestep  		1e-3
+velocity  	  	water create 300.0 12345 dist gaussian mom yes rot yes
+fix				2 water nve
+run			    1000
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Your simulation uses code contributions which should be cited:
+
+- ilp/graphene/hbn potential doi:10.1021/acs.nanolett.8b02848
+@Article{Ouyang2018
+ author = {W. Ouyang, D. Mandelli, M. Urbakh, and O. Hod},
+ title = {Nanoserpents: Graphene Nanoribbon Motion on Two-Dimensional Hexagonal Materials},
+ journal = {Nano Letters},
+ volume =  18,
+ pages =   {6009}
+ year =    2018,
+}
+
+- ilp/tmd potential doi/10.1021/acs.jctc.1c00782
+@Article{Ouyang2021
+ author = {W. Ouyang, R. Sofer, X. Gao, J. Hermann, A. Tkatchenko, L. Kronik, M. Urbakh, and O. Hod},
+ title = {Anisotropic Interlayer Force Field for Transition Metal Dichalcogenides: The Case of Molybdenum Disulfide},
+ journal = {J. Chem. Theory Comput.},
+ volume =  17,
+ pages =   {7237–7245}
+ year =    2021,
+}
+
+- ilp/water/2dm potential doi/10.1021/acs.jpcc.2c08464
+@Article{Feng2023
+ author = {Z. Feng, Y. Yao, J. Liu, B. Wu, Z. Liu, and W. Ouyang},
+ title = {Registry-Dependent Potential for Interfaces of Water with Graphene},
+ journal = {J. Phys. Chem. C},
+ volume =  127,
+ pages =   {8704-8713}
+ year =    2023,
+}
+
+- ilp/graphene/hbn/opt potential doi:10.1145/3458817.3476137
+@inproceedings{gao2021lmff
+ author = {Gao, Ping and Duan, Xiaohui and Others},
+ title = {LMFF: Efficient and Scalable Layered Materials Force Field on Heterogeneous Many-Core Processors},
+ year = {2021},
+ isbn = {9781450384421},
+ publisher = {Association for Computing Machinery},
+ address = {New York, NY, USA},
+ url = {https://doi.org/10.1145/3458817.3476137},
+ doi = {10.1145/3458817.3476137},
+ booktitle = {Proceedings of the International Conference for High Performance Computing, Networking, Storage and Analysis},
+ articleno = {42},
+ numpages = {14},
+ location = {St. Louis, Missouri},
+ series = {SC'21},
+}
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+PPPM initialization ...
+  extracting TIP4P info from pair style
+  using 12-bit tables for long-range coulomb (../kspace.cpp:342)
+  G vector (1/distance) = 0.28684806
+  grid = 25 24 80
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.0001640931
+  estimated relative force accuracy = 1.1395635e-05
+  using single precision MKL FFT
+  3d grid and FFT values/proc = 30685 12480
+WARNING: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions (../pair.cpp:239)
+Neighbor list info ...
+  update every 1 steps, delay 5 steps, check yes
+  max neighbors/atom: 100000, page size: 1000000
+  master list distance cutoff = 18
+  ghost atom cutoff = 18
+  binsize = 9, bins = 6 5 23
+  3 neighbor lists, perpetual/occasional/extra = 3 0 0
+  (1) pair ilp/water/2dm/opt, perpetual
+      attributes: full, newton on
+      pair build: full/bin
+      stencil: full/bin/3d
+      bin: standard
+  (2) pair lj/cut/tip4p/long, perpetual, skip from (3)
+      attributes: half, newton on
+      pair build: skip
+      stencil: none
+      bin: none
+  (3) neighbor class addition, perpetual, half/full from (1)
+      attributes: half, newton on
+      pair build: halffull/newton
+      stencil: none
+      bin: none
+SHAKE stats (type/ave/delta/count) on step 0
+Bond:   1   0.957201  2.19705e-06       96
+Angle:  1   104.52    0.000203056       48
+Per MPI rank memory allocation (min/avg/max) = 22.03 | 22.06 | 22.1 Mbytes
+   Step         TotEng         PotEng         KinEng        v_TIP4P         v_EILP       v_temp_wt   
+         0  -16.131263     -19.815178      3.6839141      189.37246     -1.903543       300          
+SHAKE stats (type/ave/delta/count) on step 100
+Bond:   1   0.9572    9.54949e-07       96
+Angle:  1   104.52    6.01522e-05       48
+       100  -17.494869     -20.796995      3.3021253      188.4955      -1.8981262      268.90898    
+SHAKE stats (type/ave/delta/count) on step 200
+Bond:   1   0.9572    9.63922e-07       96
+Angle:  1   104.52    7.7021e-05        48
+       200  -17.48627      -21.194892      3.7086213      188.14561     -1.9871708      302.01203    
+SHAKE stats (type/ave/delta/count) on step 300
+Bond:   1   0.9572    1.4264e-06        96
+Angle:  1   104.52    6.48393e-05       48
+       300  -17.502843     -20.993703      3.4908599      188.23268     -1.8457229      284.27861    
+SHAKE stats (type/ave/delta/count) on step 400
+Bond:   1   0.9572    1.33728e-06       96
+Angle:  1   104.52    7.6239e-05        48
+       400  -17.495285     -20.82835       3.333065       188.48003     -1.8429074      271.42856    
+SHAKE stats (type/ave/delta/count) on step 500
+Bond:   1   0.9572    1.14685e-06       96
+Angle:  1   104.52    8.58621e-05       48
+       500  -17.491436     -20.443043      2.9516075      188.7589      -1.8566335      240.36452    
+SHAKE stats (type/ave/delta/count) on step 600
+Bond:   1   0.9572    9.17601e-07       96
+Angle:  1   104.52    8.24517e-05       48
+       600  -17.505682     -20.608456      3.1027734      188.72078     -1.9560795      252.67474    
+SHAKE stats (type/ave/delta/count) on step 700
+Bond:   1   0.9572    9.50425e-07       96
+Angle:  1   104.52    5.62423e-05       48
+       700  -17.496706     -21.072664      3.575958       188.2777      -1.9833951      291.20858    
+SHAKE stats (type/ave/delta/count) on step 800
+Bond:   1   0.9572    1.15256e-06       96
+Angle:  1   104.52    7.02177e-05       48
+       800  -17.478628     -20.819507      3.340879       188.37868     -1.9113009      272.0649     
+SHAKE stats (type/ave/delta/count) on step 900
+Bond:   1   0.9572    9.14163e-07       96
+Angle:  1   104.52    6.98849e-05       48
+       900  -17.480868     -20.728506      3.2476383      188.5902      -1.8922108      264.47182    
+SHAKE stats (type/ave/delta/count) on step 1000
+Bond:   1   0.9572    1.00568e-06       96
+Angle:  1   104.52    0.000111707       48
+      1000  -17.498472     -20.331605      2.8331335      188.87466     -1.8121689      230.71657    
+Loop time of 4.7828 on 4 procs for 1000 steps with 936 atoms
+
+Performance: 18.065 ns/day, 1.329 hours/ns, 209.082 timesteps/s
+96.3% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.26735    | 1.3839     | 3.2059     |  99.7 | 28.93
+Bond    | 0.00079377 | 0.00086039 | 0.00093529 |   0.0 |  0.02
+Kspace  | 1.4248     | 3.2254     | 4.3332     |  64.6 | 67.44
+Neigh   | 0.061885   | 0.061916   | 0.061951   |   0.0 |  1.29
+Comm    | 0.044281   | 0.065185   | 0.078628   |   5.1 |  1.36
+Output  | 0.0003482  | 0.0003787  | 0.00040746 |   0.0 |  0.01
+Modify  | 0.028727   | 0.031529   | 0.034914   |   1.3 |  0.66
+Other   |            | 0.01367    |            |       |  0.29
+
+Nlocal:            234 ave         302 max         198 min
+Histogram: 2 0 0 1 0 0 0 0 0 1
+Nghost:         2876.5 ave        3122 max        2632 min
+Histogram: 1 0 1 0 0 0 0 1 0 1
+Neighs:              0 ave           0 max           0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs:       107846 ave      150684 max       82181 min
+Histogram: 2 0 0 0 1 0 0 0 0 1
+
+Total # of neighbors = 431382
+Ave neighs/atom = 460.87821
+Ave special neighs/atom = 0.30769231
+Neighbor list builds = 28
+Dangerous builds = 0
+Total wall time: 0:00:04

From 22d9c047f44a9417028831c981889ec8e08f2e05 Mon Sep 17 00:00:00 2001
From: oywg11 <w.g.ouyang@gmail.com>
Date: Fri, 19 May 2023 22:52:18 +0800
Subject: [PATCH 06/35] update doc file

---
 doc/src/pair_ilp_water_2dm.rst | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/doc/src/pair_ilp_water_2dm.rst b/doc/src/pair_ilp_water_2dm.rst
index 5dc287493b..c611fb9275 100644
--- a/doc/src/pair_ilp_water_2dm.rst
+++ b/doc/src/pair_ilp_water_2dm.rst
@@ -163,4 +163,4 @@ tap_flag = 1
 
 .. _Feng:
 
-**(Feng)** Z. Feng, W. Ouyang, J. Phys. Chem. C. accepted (2023).
+**(Feng)** Z. Feng and W. Ouyang et al, J. Phys. Chem. C 127, 8704-8713 (2023).

From 0334ddb7c69a36b33757694b905820f56d8b90f2 Mon Sep 17 00:00:00 2001
From: Wengen Ouyang <34092370+oywg11@users.noreply.github.com>
Date: Fri, 19 May 2023 22:57:45 +0800
Subject: [PATCH 07/35] Update pair_ilp_water_2dm.rst

---
 doc/src/pair_ilp_water_2dm.rst | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/doc/src/pair_ilp_water_2dm.rst b/doc/src/pair_ilp_water_2dm.rst
index 5dc287493b..8ba75fb857 100644
--- a/doc/src/pair_ilp_water_2dm.rst
+++ b/doc/src/pair_ilp_water_2dm.rst
@@ -163,4 +163,4 @@ tap_flag = 1
 
 .. _Feng:
 
-**(Feng)** Z. Feng, W. Ouyang, J. Phys. Chem. C. accepted (2023).
+**(Feng)** Z. Feng and W. Ouyang et al., J. Phys. Chem. C. 127, 8704-8713 (2023).

From 3822e6ff0f6f9eb500ed0a02d74001bb31da309c Mon Sep 17 00:00:00 2001
From: oywg11 <w.g.ouyang@gmail.com>
Date: Sun, 21 May 2023 10:29:24 +0800
Subject: [PATCH 08/35] add potential file that parameterized against with DMC
 reference data

---
 potentials/COH.DMC.ILP | 28 ++++++++++++++++++++++++++++
 1 file changed, 28 insertions(+)
 create mode 100755 potentials/COH.DMC.ILP

diff --git a/potentials/COH.DMC.ILP b/potentials/COH.DMC.ILP
new file mode 100755
index 0000000000..7235afcdab
--- /dev/null
+++ b/potentials/COH.DMC.ILP
@@ -0,0 +1,28 @@
+# DATE: 2023-05-18 UNITS: metal CONTRIBUTOR: Wengen Ouyang w.g.ouyang@gmail.com CITATION: Z. Feng, ..., and W. Ouyang, J. Phys. Chem. C 127, 8704 (2023).
+# Interlayer Potential (ILP) for water/graphene heterojunctions
+# The parameters below are fitted against the DMC reference data that rescaled from PBE+MBD-NL.
+#
+# ----------------- Repulsion Potential ------------------++++++++++++++ Vdw Potential ++++++++++++++++************
+#    beta(A)    alpha    delta(A)  epsilon(meV)  C(meV)        d         sR      reff(A)   C6(meV*A^6)    S    rcut
+# For graphene and hydrocarbons
+C C  3.205843  7.511126  1.235334  1.528338E-5  37.530428  15.499947  0.7954443  3.681440  25.714535E3   1.0   2.0
+H H  3.974540   6.53799  1.080633  0.6700556    0.8333833  15.022371  0.7490632  2.767223  1.6159581E3   1.0   1.2
+C H  2.642950  12.91410  1.020257  0.9750012    25.340996  15.222927  0.8115998  3.887324  5.6874617E3   1.0   1.5
+H C  2.642950  12.91410  1.020257  0.9750012    25.340996  15.222927  0.8115998  3.887324  5.6874617E3   1.0   1.5
+
+# For water-graphene
+C Ow  4.03686677 15.09817069  1.00000323 1.03838111  0.16372013 9.00010553 1.12057182 2.96484087 21887.14173222   1.0     2.0
+C Hw  3.08246994  6.412090180 1.00000265 2.89390420 -1.85748759 9.00009101 1.04574423 2.21642099  4652.78021666   1.0     2.0
+Ow C  4.03686677 15.09817069  1.00000323 1.03838111  0.16372013 9.00010553 1.12057182 2.96484087 21887.14173222   1.0     1.2
+Hw C  3.08246994  6.412090180 1.00000265 2.89390420 -1.85748759 9.00009101 1.04574423 2.21642099  4652.78021666   1.0     1.2
+
+# # The ILPs for other systems are set to zero
+H Ow  5.45369612 6.18172364 1.25025450 0.00000000 0.00000000 9.05706482 1.23249498 2.77577173 0.00000000    1.0     1.2
+H Hw  5.45369612 6.18172364 1.25025450 0.00000000 0.00000000 9.05706482 1.23249498 2.77577173 0.00000000    1.0     1.2
+Ow H  5.45369612 6.18172364 1.25025450 0.00000000 0.00000000 9.05706482 1.23249498 2.77577173 0.00000000    1.0     1.2
+Hw H  5.45369612 6.18172364 1.25025450 0.00000000 0.00000000 9.05706482 1.23249498 2.77577173 0.00000000    1.0     1.2
+
+Ow Ow 5.45369612 6.18172364 1.25025450 0.00000000 0.00000000 9.05706482 1.23249498 2.77577173 0.00000000    1.0     1.2
+Hw Hw 5.45369612 6.18172364 1.25025450 0.00000000 0.00000000 9.05706482 1.23249498 2.77577173 0.00000000    1.0     1.2
+Ow Hw 5.45369612 6.18172364 1.25025450 0.00000000 0.00000000 9.05706482 1.23249498 2.77577173 0.00000000    1.0     1.2
+Hw Ow 5.45369612 6.18172364 1.25025450 0.00000000 0.00000000 9.05706482 1.23249498 2.77577173 0.00000000    1.0     1.2
\ No newline at end of file

From 91ac9ef3fc4c88ddcb7b1356a62c3c927535fb2c Mon Sep 17 00:00:00 2001
From: oywg11 <w.g.ouyang@gmail.com>
Date: Sun, 21 May 2023 11:29:28 +0800
Subject: [PATCH 09/35] update doc file

---
 doc/src/pair_ilp_water_2dm.rst | 170 +++++++++++++++++++++++++++++++++
 1 file changed, 170 insertions(+)
 create mode 100644 doc/src/pair_ilp_water_2dm.rst

diff --git a/doc/src/pair_ilp_water_2dm.rst b/doc/src/pair_ilp_water_2dm.rst
new file mode 100644
index 0000000000..82cf1a6580
--- /dev/null
+++ b/doc/src/pair_ilp_water_2dm.rst
@@ -0,0 +1,170 @@
+.. index:: pair_style ilp/water/2dm
+.. index:: pair_style ilp/water/2dm/opt
+
+pair_style ilp/tmd command
+===================================
+
+Accelerator Variant: *ilp/water/2dm/opt*
+
+Syntax
+""""""
+
+.. code-block:: LAMMPS
+
+   pair_style [hybrid/overlay ...] ilp/tmd cutoff tap_flag
+
+* cutoff = global cutoff (distance units)
+* tap_flag = 0/1 to turn off/on the taper function
+
+Examples
+""""""""
+
+.. code-block:: LAMMPS
+
+   pair_style  hybrid/overlay ilp/water/2dm 16.0 1
+   pair_coeff  * * ilp/water/2dm  COH.ILP C Ow Hw
+
+   pair_style  hybrid/overlay ilp/water/2dm 16.0 lj/cut/tip4p/long 2 3 1 1 0.1546 10 8.5
+   pair_coeff  2 2   lj/cut/tip4p/long    8.0313e-3  3.1589  # O-O
+   pair_coeff  2 3   lj/cut/tip4p/long    0.0        0.0     # O-H
+   pair_coeff  3 3   lj/cut/tip4p/long    0.0        0.0     # H-H
+   pair_coeff  * *   ilp/water/2dm        COH.ILP    C Ow Hw
+
+Description
+"""""""""""
+
+.. versionadded:: xxxx2023
+
+The *ilp/water/2dm* style computes the registry-dependent interlayer
+potential (ILP) potential for interfaces of water with two-dimensinal (2D)
+materials as described in :ref:`(Feng) <Feng>`.
+
+.. math::
+
+   E  = & \frac{1}{2} \sum_i \sum_{j \neq i} V_{ij} \\
+   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 \}\\
+   \rho_{ij}^2 = & r_{ij}^2 - ({\bf r}_{ij} \cdot {\bf n}_i)^2 \\
+   \rho_{ji}^2  = & r_{ij}^2 - ({\bf r}_{ij} \cdot {\bf n}_j)^2 \\
+   f(\rho)  = &  C e^{ -( \rho / \delta )^2 } \\
+   {\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
+
+Where :math:`\mathrm{Tap}(r_{ij})` is the taper function which provides
+a continuous cutoff (up to third derivative) for interatomic separations
+larger than :math:`r_c` :doc:`pair_style ilp_graphene_hbn <pair_ilp_graphene_hbn>`.
+
+It is important to include all the pairs to build the neighbor list for
+calculating the normals.
+
+.. note::
+
+   Since each water molecule contains one oxygen atom and two hydrogen atoms,
+   a new definition is proposed (see In :ref:`(Feng) <Feng>`),the atomic
+   normal vectors of hydrogen atoms are assumed to lie along the corresponding
+   oxygen-hydrogen bonds and the normal vector of the central oxygen atom
+   is defined as their average.
+
+The parameter file (e.g. COH.ILP), is intended for use with *metal*
+:doc:`units <units>`, 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. COH.ILP),
+   are fitted with taper function by setting the cutoff equal to 16.0
+   Angstrom.  Using different cutoff or taper function should be careful.
+   These parameters provide a good description in both short- and long-range
+   interaction regimes. This feature is essential for simulations in high pressure
+   regime (i.e., the interlayer distance is smaller than the equilibrium
+   distance).
+
+This potential must be used in combination with hybrid/overlay.
+Other interactions can be set to zero using pair_style *none*\ .
+
+This pair style tallies a breakdown of the total interlayer potential
+energy into sub-categories, which can be accessed via the :doc:`compute pair <compute_pair>` command as a vector of values of length 2.
+The 2 values correspond to the following sub-categories:
+
+1. *E_vdW* = vdW (attractive) energy
+2. *E_Rep* = Repulsive energy
+
+To print these quantities to the log file (with descriptive column
+headings) the following commands could be included in an input script:
+
+.. code-block:: LAMMPS
+
+   compute 0 all pair ilp/water/2dm
+   variable Evdw  equal c_0[1]
+   variable Erep  equal c_0[2]
+   thermo_style custom step temp epair v_Erep v_Evdw
+
+----------
+
+.. include:: accel_styles.rst
+
+----------
+
+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 pair style is part of the INTERLAYER package.  It is only enabled
+if LAMMPS was built with that package.  See the :doc:`Build package
+<Build_package>` page for more info.
+
+This pair style requires the newton setting to be *on* for pair
+interactions.
+
+The COH.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
+COH.ILP potential file with coefficients listed in the appropriate
+units, if your simulation does not use *metal* units.
+
+Related commands
+""""""""""""""""
+
+:doc:`pair_coeff <pair_coeff>`,
+:doc:`pair_none <pair_none>`,
+:doc:`pair_style hybrid/overlay <pair_hybrid>`,
+:doc:`pair_style drip <pair_drip>`,
+:doc:`pair_style ilp_tmd <pair_ilp_tmd>`,
+:doc:`pair_style saip_metal <pair_saip_metal>`,
+:doc:`pair_style ilp_graphene_hbn <pair_ilp_graphene_hbn>`,
+:doc:`pair_style pair_kolmogorov_crespi_z <pair_kolmogorov_crespi_z>`,
+:doc:`pair_style pair_kolmogorov_crespi_full <pair_kolmogorov_crespi_full>`,
+:doc:`pair_style pair_lebedeva_z <pair_lebedeva_z>`,
+:doc:`pair_style pair_coul_shield <pair_coul_shield>`.
+
+Default
+"""""""
+
+tap_flag = 1
+
+
+----------
+
+.. _Feng:
+
+<<<<<<< HEAD
+**(Feng)** Z. Feng and W. Ouyang et al, J. Phys. Chem. C 127, 8704-8713 (2023).
+=======
+**(Feng)** Z. Feng and W. Ouyang et al., J. Phys. Chem. C. 127, 8704-8713 (2023).
+>>>>>>> 0334ddb7c69a36b33757694b905820f56d8b90f2

From 685255083efaed1049724351fdfc33193ee493a5 Mon Sep 17 00:00:00 2001
From: oywg11 <w.g.ouyang@gmail.com>
Date: Sun, 21 May 2023 11:43:39 +0800
Subject: [PATCH 10/35] clean the duplicate info

---
 doc/src/pair_ilp_water_2dm.rst | 5 -----
 1 file changed, 5 deletions(-)

diff --git a/doc/src/pair_ilp_water_2dm.rst b/doc/src/pair_ilp_water_2dm.rst
index 82cf1a6580..6a364f38ed 100644
--- a/doc/src/pair_ilp_water_2dm.rst
+++ b/doc/src/pair_ilp_water_2dm.rst
@@ -162,9 +162,4 @@ tap_flag = 1
 ----------
 
 .. _Feng:
-
-<<<<<<< HEAD
-**(Feng)** Z. Feng and W. Ouyang et al, J. Phys. Chem. C 127, 8704-8713 (2023).
-=======
 **(Feng)** Z. Feng and W. Ouyang et al., J. Phys. Chem. C. 127, 8704-8713 (2023).
->>>>>>> 0334ddb7c69a36b33757694b905820f56d8b90f2

From 1189661edc3fa2fe0ecfb54c8fc048bdf0d42b3c Mon Sep 17 00:00:00 2001
From: oywg11 <w.g.ouyang@gmail.com>
Date: Thu, 1 Jun 2023 21:00:16 +0800
Subject: [PATCH 11/35] revise the code files of standard version based on
 latest version of LAMMPS

---
 src/INTERLAYER/pair_ilp_graphene_hbn.cpp | 21 ++++++-------
 src/INTERLAYER/pair_ilp_graphene_hbn.h   | 38 +++++-------------------
 src/INTERLAYER/pair_ilp_tmd.cpp          | 30 +++++++++----------
 src/INTERLAYER/pair_ilp_tmd.h            |  2 +-
 src/INTERLAYER/pair_ilp_water_2dm.cpp    | 23 +++++++-------
 src/INTERLAYER/pair_ilp_water_2dm.h      | 21 +------------
 6 files changed, 45 insertions(+), 90 deletions(-)

diff --git a/src/INTERLAYER/pair_ilp_graphene_hbn.cpp b/src/INTERLAYER/pair_ilp_graphene_hbn.cpp
index 956d7ba2be..401d7f7b12 100644
--- a/src/INTERLAYER/pair_ilp_graphene_hbn.cpp
+++ b/src/INTERLAYER/pair_ilp_graphene_hbn.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
@@ -47,11 +47,11 @@ using namespace InterLayer;
 static const char cite_ilp[] =
     "ilp/graphene/hbn potential doi:10.1021/acs.nanolett.8b02848\n"
     "@Article{Ouyang2018\n"
-    " author = {W. Ouyang, D. Mandelli, M. Urbakh, and O. Hod},\n"
+    " author = {W. Ouyang and D. Mandelli and M. Urbakh and O. Hod},\n"
     " title = {Nanoserpents: Graphene Nanoribbon Motion on Two-Dimensional Hexagonal Materials},\n"
     " journal = {Nano Letters},\n"
     " volume =  18,\n"
-    " pages =   {6009}\n"
+    " pages =   6009,\n"
     " year =    2018,\n"
     "}\n\n";
 
@@ -59,10 +59,7 @@ static const char cite_ilp[] =
 static std::map<int, std::string> variant_map = {
     {PairILPGrapheneHBN::ILP_GrhBN, "ilp/graphene/hbn"},
     {PairILPGrapheneHBN::ILP_TMD, "ilp/tmd"},
-    {PairILPGrapheneHBN::ILP_PHOSPHORUS, "ilp/phosphorus"},
-    {PairILPGrapheneHBN::ILP_WATER_2DM, "ilp/water/2dm"},
-    {PairILPGrapheneHBN::SAIP_METAL, "saip/metal"},
-    {PairILPGrapheneHBN::SAIP_METAL_TMD, "saip/metal/tmd"}};
+    {PairILPGrapheneHBN::SAIP_METAL, "saip/metal"}};
 
 /* ---------------------------------------------------------------------- */
 
@@ -316,14 +313,14 @@ void PairILPGrapheneHBN::read_file(char *filename)
       for (int m = 0; m < nparams; m++) {
         if (i == params[m].ielement && j == params[m].jelement) {
           if (n >= 0)
-            error->all(FLERR, "{} potential file {} has a duplicate entry", variant_map[variant],
-                       filename);
+            error->all(FLERR, "{} potential file {} has a duplicate entry for: {} {}",
+                       variant_map[variant], filename, elements[i], elements[j]);
           n = m;
         }
       }
       if (n < 0)
-        error->all(FLERR, "{} potential file {} is missing an entry", variant_map[variant],
-                   filename);
+        error->all(FLERR, "{} potential file {} is missing an entry for: {} {}",
+                   variant_map[variant], filename, elements[i], elements[j]);
       elem2param[i][j] = n;
       cutILPsq[i][j] = params[n].rcut * params[n].rcut;
     }
@@ -652,7 +649,7 @@ void PairILPGrapheneHBN::ILP_neigh()
         (int **) memory->smalloc(maxlocal * sizeof(int *), "ILPGrapheneHBN:firstneigh");
   }
 
-  inum = list->inum; // + list->gnum;
+  inum = list->inum;
   ilist = list->ilist;
   numneigh = list->numneigh;
   firstneigh = list->firstneigh;
diff --git a/src/INTERLAYER/pair_ilp_graphene_hbn.h b/src/INTERLAYER/pair_ilp_graphene_hbn.h
index 6381fb8f35..9987830b1d 100644
--- a/src/INTERLAYER/pair_ilp_graphene_hbn.h
+++ b/src/INTERLAYER/pair_ilp_graphene_hbn.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
@@ -35,19 +35,11 @@ class PairILPGrapheneHBN : public Pair {
   double init_one(int, int) override;
   void init_style() override;
   void calc_FvdW(int, int);
-  virtual void calc_FRep(int, int);
-  virtual void ILP_neigh();
-  virtual void calc_normal();
-  void read_file(char *);
-  void allocate();
-
   double single(int, int, int, int, double, double, double, double &) override;
 
   static constexpr int NPARAMS_PER_LINE = 13;
 
-  // for telling class variants apart in shared code
-  enum { ILP_GrhBN, ILP_TMD, SAIP_METAL, 
-         ILP_WATER_2DM, SAIP_METAL_TMD, ILP_PHOSPHORUS };
+  enum { ILP_GrhBN, ILP_TMD, SAIP_METAL };    // for telling class variants apart in shared code
 
  protected:
   int me;
@@ -59,7 +51,6 @@ class PairILPGrapheneHBN : public Pair {
   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
-  double ncf;                 // for ilp/phosphorus, coefficients for calcualting the normals 
 
   struct Param {
     double z0, alpha, epsilon, C, delta, d, sR, reff, C6, S;
@@ -85,28 +76,15 @@ class PairILPGrapheneHBN : public Pair {
   double ***dpvet1;
   double ***dpvet2;
   double ***dNave;
+
+  virtual void ILP_neigh();
+  virtual void calc_normal();
+  virtual void calc_FRep(int, int);
+  void read_file(char *);
+  void allocate();
 };
 
 }    // namespace LAMMPS_NS
 
 #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/INTERLAYER/pair_ilp_tmd.cpp b/src/INTERLAYER/pair_ilp_tmd.cpp
index d855b9423d..f5636ce3fa 100644
--- a/src/INTERLAYER/pair_ilp_tmd.cpp
+++ b/src/INTERLAYER/pair_ilp_tmd.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
@@ -22,14 +22,12 @@
 
 #include "atom.h"
 #include "citeme.h"
-#include "comm.h"
 #include "error.h"
 #include "force.h"
 #include "interlayer_taper.h"
 #include "memory.h"
 #include "my_page.h"
 #include "neigh_list.h"
-#include "neighbor.h"
 
 #include <cmath>
 #include <cstring>
@@ -37,20 +35,22 @@
 using namespace LAMMPS_NS;
 using namespace InterLayer;
 
+#define MAXLINE 1024
 #define DELTA 4
 #define PGDELTA 1
 
-static const char cite_ilp_tmd[] = "ilp/tmd potential doi/10.1021/acs.jctc.1c00782\n"
-                                   "@Article{Ouyang2021\n"
-                                   " author = {W. Ouyang, R. Sofer, X. Gao, J. Hermann, A. "
-                                   "Tkatchenko, L. Kronik, M. Urbakh, and O. Hod},\n"
-                                   " title = {Anisotropic Interlayer Force Field for Transition "
-                                   "Metal Dichalcogenides: The Case of Molybdenum Disulfide},\n"
-                                   " journal = {J. Chem. Theory Comput.},\n"
-                                   " volume =  17,\n"
-                                   " pages =   {7237–7245}\n"
-                                   " year =    2021,\n"
-                                   "}\n\n";
+static const char cite_ilp_tmd[] =
+    "ilp/tmd potential doi:10.1021/acs.jctc.1c00782\n"
+    "@Article{Ouyang2021\n"
+    "  author = {W. Ouyang and R. Sofer and X. Gao and J. Hermann and\n"
+    "    A. Tkatchenko and L. Kronik and M. Urbakh and O. Hod},\n"
+    "  title = {Anisotropic Interlayer Force Field for Transition\n"
+    "    Metal Dichalcogenides: The Case of Molybdenum Disulfide},\n"
+    "  journal = {J.~Chem.\\ Theory Comput.},\n"
+    " volume   = 17,\n"
+    " pages    = {7237--7245}\n"
+    " year     = 2021,\n"
+    "}\n\n";
 
 /* ---------------------------------------------------------------------- */
 
@@ -249,7 +249,7 @@ void PairILPTMD::ILP_neigh()
     ILP_firstneigh = (int **) memory->smalloc(maxlocal * sizeof(int *), "ILPTMD:firstneigh");
   }
 
-  inum = list->inum; //+ list->gnum;
+  inum = list->inum;
   ilist = list->ilist;
   numneigh = list->numneigh;
   firstneigh = list->firstneigh;
diff --git a/src/INTERLAYER/pair_ilp_tmd.h b/src/INTERLAYER/pair_ilp_tmd.h
index 8d5446d49c..8381c2e830 100644
--- a/src/INTERLAYER/pair_ilp_tmd.h
+++ b/src/INTERLAYER/pair_ilp_tmd.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/INTERLAYER/pair_ilp_water_2dm.cpp b/src/INTERLAYER/pair_ilp_water_2dm.cpp
index 58e56894f5..2eb50305cc 100644
--- a/src/INTERLAYER/pair_ilp_water_2dm.cpp
+++ b/src/INTERLAYER/pair_ilp_water_2dm.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
@@ -22,7 +22,6 @@
 
 #include "atom.h"
 #include "citeme.h"
-#include "comm.h"
 #include "error.h"
 #include "force.h"
 #include "interlayer_taper.h"
@@ -30,7 +29,6 @@
 #include "my_page.h"
 #include "neigh_list.h"
 #include "neigh_request.h"
-#include "neighbor.h"
 
 #include <cmath>
 #include <cstring>
@@ -42,15 +40,16 @@ using namespace InterLayer;
 #define DELTA 4
 #define PGDELTA 1
 
-static const char cite_ilp_water[] = "ilp/water/2dm potential doi/10.1021/acs.jpcc.2c08464\n"
-                                   "@Article{Feng2023\n"
-                                   " author = {Z. Feng, Y. Yao, J. Liu, B. Wu, Z. Liu, and W. Ouyang},\n"
-                                   " title = {Registry-Dependent Potential for Interfaces of Water with Graphene},\n"
-                                   " journal = {J. Phys. Chem. C},\n"
-                                   " volume =  127,\n"
-                                   " pages =   {8704-8713}\n"
-                                   " year =    2023,\n"
-                                   "}\n\n";
+static const char cite_ilp_water[] = 
+    "ilp/water/2dm potential doi/10.1021/acs.jpcc.2c08464\n"
+    "@Article{Feng2023\n"
+    " author = {Z. Feng, Y. Yao, J. Liu, B. Wu, Z. Liu, and W. Ouyang},\n"
+    " title = {Registry-Dependent Potential for Interfaces of Water with Graphene},\n"
+    " journal = {J. Phys. Chem. C},\n"
+    " volume =  127,\n"
+    " pages =   {8704-8713}\n"
+    " year =    2023,\n"
+    "}\n\n";
 
 /* ---------------------------------------------------------------------- */
 
diff --git a/src/INTERLAYER/pair_ilp_water_2dm.h b/src/INTERLAYER/pair_ilp_water_2dm.h
index c35d757ea0..fad9f99ff1 100644
--- a/src/INTERLAYER/pair_ilp_water_2dm.h
+++ b/src/INTERLAYER/pair_ilp_water_2dm.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
@@ -46,22 +46,3 @@ class PairILPWATER2DM : virtual public PairILPTMD {
 
 #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.
-
-*/

From 887534fd0211695a2086905ed568d6d0a4da3840 Mon Sep 17 00:00:00 2001
From: oywg11 <w.g.ouyang@gmail.com>
Date: Thu, 1 Jun 2023 21:12:11 +0800
Subject: [PATCH 12/35] fix checkstyle

---
 src/INTERLAYER/pair_ilp_tmd.cpp       | 10 +++++-----
 src/INTERLAYER/pair_ilp_water_2dm.cpp |  2 +-
 src/OPT/pair_ilp_graphene_hbn_opt.cpp |  3 +--
 src/OPT/pair_ilp_graphene_hbn_opt.h   |  2 +-
 src/OPT/pair_ilp_water_2dm_opt.cpp    |  2 +-
 src/OPT/pair_ilp_water_2dm_opt.h      |  2 +-
 6 files changed, 10 insertions(+), 11 deletions(-)

diff --git a/src/INTERLAYER/pair_ilp_tmd.cpp b/src/INTERLAYER/pair_ilp_tmd.cpp
index f5636ce3fa..c1af7098cd 100644
--- a/src/INTERLAYER/pair_ilp_tmd.cpp
+++ b/src/INTERLAYER/pair_ilp_tmd.cpp
@@ -488,11 +488,11 @@ void PairILPTMD::calc_normal()
           jH2 = atom->map(tag[i] - 2);
           iH1 = map[type[jH1]];
           iH2 = map[type[jH2]];
-          if (strcmp(elements[iH1], "Ow") == 0 ) { 
+          if (strcmp(elements[iH1], "Ow") == 0 ) {
             vect[0][0] = x[jH1][0] - xtp;
             vect[0][1] = x[jH1][1] - ytp;
             vect[0][2] = x[jH1][2] - ztp;
-          } else if (strcmp(elements[iH2], "Ow") == 0 ) { 
+          } else if (strcmp(elements[iH2], "Ow") == 0 ) {
             vect[0][0] = x[jH2][0] - xtp;
             vect[0][1] = x[jH2][1] - ytp;
             vect[0][2] = x[jH2][2] - ztp;
@@ -518,7 +518,7 @@ void PairILPTMD::calc_normal()
         // Calculte dNave/dri, defined as dpvdri
         for (id = 0; id < 3; id++) {
           for (ip = 0; ip < 3; ip++) {
-            if (ip == id) { dpvdri[id][ip] = -1.0;} 
+            if (ip == id) { dpvdri[id][ip] = -1.0;}
             else {dpvdri[id][ip] = 0.0;}
           }
         }
@@ -682,12 +682,12 @@ void PairILPTMD::calc_normal()
           normal[i][2] = Nave[2] / nn;
 
           // derivatives of non-normalized normal vector, dNave:3xcontx3 array
-          // dNave[id][m][ip]: the derivatve of the id component of Nave 
+          // dNave[id][m][ip]: the derivatve of the id component of Nave
           // respect to the ip component of atom m
           for (id = 0; id < 3; id++) {
             for (ip = 0; ip < 3; ip++) {
               for (m = 0; m < cont; m++) {
-                if (ip == id) { dNave[id][m][ip] = 0.5;} 
+                if (ip == id) { dNave[id][m][ip] = 0.5;}
                 else {dNave[id][m][ip] = 0.0;}
               }
             }
diff --git a/src/INTERLAYER/pair_ilp_water_2dm.cpp b/src/INTERLAYER/pair_ilp_water_2dm.cpp
index 2eb50305cc..3747d249de 100644
--- a/src/INTERLAYER/pair_ilp_water_2dm.cpp
+++ b/src/INTERLAYER/pair_ilp_water_2dm.cpp
@@ -40,7 +40,7 @@ using namespace InterLayer;
 #define DELTA 4
 #define PGDELTA 1
 
-static const char cite_ilp_water[] = 
+static const char cite_ilp_water[] =
     "ilp/water/2dm potential doi/10.1021/acs.jpcc.2c08464\n"
     "@Article{Feng2023\n"
     " author = {Z. Feng, Y. Yao, J. Liu, B. Wu, Z. Liu, and W. Ouyang},\n"
diff --git a/src/OPT/pair_ilp_graphene_hbn_opt.cpp b/src/OPT/pair_ilp_graphene_hbn_opt.cpp
index 63822ad4c6..e8cb205a52 100644
--- a/src/OPT/pair_ilp_graphene_hbn_opt.cpp
+++ b/src/OPT/pair_ilp_graphene_hbn_opt.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
@@ -471,7 +471,6 @@ inline void deriv_hat(double dnhatdn[3][3], double *n, double rnnorm, double fac
   dnhatdn[0][2] = -n[0]*n[2]*cfactor;
   dnhatdn[1][2] = -n[1]*n[2]*cfactor;
   dnhatdn[2][2] = (n[0]*n[0]+n[1]*n[1])*cfactor;
-    
 }
 inline double normalize_factor(double *n)
 {
diff --git a/src/OPT/pair_ilp_graphene_hbn_opt.h b/src/OPT/pair_ilp_graphene_hbn_opt.h
index bc22ab22b0..41d2178092 100644
--- a/src/OPT/pair_ilp_graphene_hbn_opt.h
+++ b/src/OPT/pair_ilp_graphene_hbn_opt.h
@@ -1,7 +1,7 @@
 /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPT/pair_ilp_water_2dm_opt.cpp b/src/OPT/pair_ilp_water_2dm_opt.cpp
index 6cdac00ed9..316551c345 100644
--- a/src/OPT/pair_ilp_water_2dm_opt.cpp
+++ b/src/OPT/pair_ilp_water_2dm_opt.cpp
@@ -1,7 +1,7 @@
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
diff --git a/src/OPT/pair_ilp_water_2dm_opt.h b/src/OPT/pair_ilp_water_2dm_opt.h
index 25905643af..8062de880a 100644
--- a/src/OPT/pair_ilp_water_2dm_opt.h
+++ b/src/OPT/pair_ilp_water_2dm_opt.h
@@ -1,7 +1,7 @@
   /* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
+   LAMMPS development team: developers@lammps.org
 
    Copyright (2003) Sandia Corporation.  Under the terms of Contract
    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains

From a4f4f965e3f1688d0e7da135c8809081a4e6083a Mon Sep 17 00:00:00 2001
From: oywg11 <w.g.ouyang@gmail.com>
Date: Thu, 1 Jun 2023 21:45:52 +0800
Subject: [PATCH 13/35] fix a bug in the codes

---
 src/INTERLAYER/pair_ilp_graphene_hbn.cpp | 1 +
 src/INTERLAYER/pair_ilp_graphene_hbn.h   | 2 +-
 2 files changed, 2 insertions(+), 1 deletion(-)

diff --git a/src/INTERLAYER/pair_ilp_graphene_hbn.cpp b/src/INTERLAYER/pair_ilp_graphene_hbn.cpp
index 401d7f7b12..6d7526e3dd 100644
--- a/src/INTERLAYER/pair_ilp_graphene_hbn.cpp
+++ b/src/INTERLAYER/pair_ilp_graphene_hbn.cpp
@@ -59,6 +59,7 @@ static const char cite_ilp[] =
 static std::map<int, std::string> variant_map = {
     {PairILPGrapheneHBN::ILP_GrhBN, "ilp/graphene/hbn"},
     {PairILPGrapheneHBN::ILP_TMD, "ilp/tmd"},
+    {PairILPGrapheneHBN::ILP_WATER_2DM, "ilp/water/2dm"},
     {PairILPGrapheneHBN::SAIP_METAL, "saip/metal"}};
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/INTERLAYER/pair_ilp_graphene_hbn.h b/src/INTERLAYER/pair_ilp_graphene_hbn.h
index 9987830b1d..e27fce420a 100644
--- a/src/INTERLAYER/pair_ilp_graphene_hbn.h
+++ b/src/INTERLAYER/pair_ilp_graphene_hbn.h
@@ -39,7 +39,7 @@ class PairILPGrapheneHBN : public Pair {
 
   static constexpr int NPARAMS_PER_LINE = 13;
 
-  enum { ILP_GrhBN, ILP_TMD, SAIP_METAL };    // for telling class variants apart in shared code
+  enum { ILP_GrhBN, ILP_TMD, SAIP_METAL, ILP_WATER_2DM };    // for telling class variants apart in shared code
 
  protected:
   int me;

From 2e7ca5f65cc8fd421a04b324a6815953e1641d37 Mon Sep 17 00:00:00 2001
From: oywg11 <w.g.ouyang@gmail.com>
Date: Sat, 3 Jun 2023 18:14:45 +0800
Subject: [PATCH 14/35] rename the pair style

---
 .../{pair_ilp_water_2dm.cpp => pair_aip_water_2dm.cpp}          | 0
 src/INTERLAYER/{pair_ilp_water_2dm.h => pair_aip_water_2dm.h}   | 0
 src/INTERLAYER/pair_ilp_graphene_hbn.cpp                        | 2 +-
 src/INTERLAYER/pair_ilp_graphene_hbn.h                          | 2 +-
 4 files changed, 2 insertions(+), 2 deletions(-)
 rename src/INTERLAYER/{pair_ilp_water_2dm.cpp => pair_aip_water_2dm.cpp} (100%)
 rename src/INTERLAYER/{pair_ilp_water_2dm.h => pair_aip_water_2dm.h} (100%)

diff --git a/src/INTERLAYER/pair_ilp_water_2dm.cpp b/src/INTERLAYER/pair_aip_water_2dm.cpp
similarity index 100%
rename from src/INTERLAYER/pair_ilp_water_2dm.cpp
rename to src/INTERLAYER/pair_aip_water_2dm.cpp
diff --git a/src/INTERLAYER/pair_ilp_water_2dm.h b/src/INTERLAYER/pair_aip_water_2dm.h
similarity index 100%
rename from src/INTERLAYER/pair_ilp_water_2dm.h
rename to src/INTERLAYER/pair_aip_water_2dm.h
diff --git a/src/INTERLAYER/pair_ilp_graphene_hbn.cpp b/src/INTERLAYER/pair_ilp_graphene_hbn.cpp
index 6d7526e3dd..e6711d0f19 100644
--- a/src/INTERLAYER/pair_ilp_graphene_hbn.cpp
+++ b/src/INTERLAYER/pair_ilp_graphene_hbn.cpp
@@ -59,7 +59,7 @@ static const char cite_ilp[] =
 static std::map<int, std::string> variant_map = {
     {PairILPGrapheneHBN::ILP_GrhBN, "ilp/graphene/hbn"},
     {PairILPGrapheneHBN::ILP_TMD, "ilp/tmd"},
-    {PairILPGrapheneHBN::ILP_WATER_2DM, "ilp/water/2dm"},
+    {PairILPGrapheneHBN::AIP_WATER_2DM, "aip/water/2dm"},
     {PairILPGrapheneHBN::SAIP_METAL, "saip/metal"}};
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/INTERLAYER/pair_ilp_graphene_hbn.h b/src/INTERLAYER/pair_ilp_graphene_hbn.h
index e27fce420a..e151ecc801 100644
--- a/src/INTERLAYER/pair_ilp_graphene_hbn.h
+++ b/src/INTERLAYER/pair_ilp_graphene_hbn.h
@@ -39,7 +39,7 @@ class PairILPGrapheneHBN : public Pair {
 
   static constexpr int NPARAMS_PER_LINE = 13;
 
-  enum { ILP_GrhBN, ILP_TMD, SAIP_METAL, ILP_WATER_2DM };    // for telling class variants apart in shared code
+  enum { ILP_GrhBN, ILP_TMD, SAIP_METAL, AIP_WATER_2DM };    // for telling class variants apart in shared code
 
  protected:
   int me;

From 8c6e2ca000b7ad201c3c2676582832066343fc00 Mon Sep 17 00:00:00 2001
From: oywg11 <w.g.ouyang@gmail.com>
Date: Sat, 3 Jun 2023 20:34:42 +0800
Subject: [PATCH 15/35] rename the opt pair style

---
 ...2dm_opt.cpp => pair_aip_water_2dm_opt.cpp} |  0
 ...ter_2dm_opt.h => pair_aip_water_2dm_opt.h} |  0
 src/OPT/pair_ilp_graphene_hbn_opt.cpp         | 24 +++++++++----------
 3 files changed, 12 insertions(+), 12 deletions(-)
 rename src/OPT/{pair_ilp_water_2dm_opt.cpp => pair_aip_water_2dm_opt.cpp} (100%)
 rename src/OPT/{pair_ilp_water_2dm_opt.h => pair_aip_water_2dm_opt.h} (100%)

diff --git a/src/OPT/pair_ilp_water_2dm_opt.cpp b/src/OPT/pair_aip_water_2dm_opt.cpp
similarity index 100%
rename from src/OPT/pair_ilp_water_2dm_opt.cpp
rename to src/OPT/pair_aip_water_2dm_opt.cpp
diff --git a/src/OPT/pair_ilp_water_2dm_opt.h b/src/OPT/pair_aip_water_2dm_opt.h
similarity index 100%
rename from src/OPT/pair_ilp_water_2dm_opt.h
rename to src/OPT/pair_aip_water_2dm_opt.h
diff --git a/src/OPT/pair_ilp_graphene_hbn_opt.cpp b/src/OPT/pair_ilp_graphene_hbn_opt.cpp
index e8cb205a52..b2abcec7be 100644
--- a/src/OPT/pair_ilp_graphene_hbn_opt.cpp
+++ b/src/OPT/pair_ilp_graphene_hbn_opt.cpp
@@ -169,33 +169,33 @@ void PairILPGrapheneHBNOpt::compute(int eflag, int vflag)
         }
       }
     }
-  } else if (variant == ILP_WATER_2DM) {
+  } else if (variant == AIP_WATER_2DM) {
     if (eflag_global || eflag_atom) {
       if (vflag_either) {
         if (tap_flag) {
-          eval<6, 1, 1, 1, ILP_WATER_2DM>();
+          eval<6, 1, 1, 1, AIP_WATER_2DM>();
         } else {
-          eval<6, 1, 1, 0, ILP_WATER_2DM>();
+          eval<6, 1, 1, 0, AIP_WATER_2DM>();
         }
       } else {
         if (tap_flag) {
-          eval<6, 1, 0, 1, ILP_WATER_2DM>();
+          eval<6, 1, 0, 1, AIP_WATER_2DM>();
         } else {
-          eval<6, 1, 0, 0, ILP_WATER_2DM>();
+          eval<6, 1, 0, 0, AIP_WATER_2DM>();
         }
       }
     } else {
       if (vflag_either) {
         if (tap_flag) {
-          eval<6, 0, 1, 1, ILP_WATER_2DM>();
+          eval<6, 0, 1, 1, AIP_WATER_2DM>();
         } else {
-          eval<6, 0, 1, 0, ILP_WATER_2DM>();
+          eval<6, 0, 1, 0, AIP_WATER_2DM>();
         }
       } else {
         if (tap_flag) {
-          eval<6, 0, 0, 1, ILP_WATER_2DM>();
+          eval<6, 0, 0, 1, AIP_WATER_2DM>();
         } else {
-          eval<6, 0, 0, 0, ILP_WATER_2DM>();
+          eval<6, 0, 0, 0, AIP_WATER_2DM>();
         }
       }
     }
@@ -286,7 +286,7 @@ void PairILPGrapheneHBNOpt::eval()
       rsq = delx * delx + dely * dely + delz * delz;
 
       if (rsq != 0 && rsq < cutILPsq[itype_map][jtype]) {
-        if ((VARIANT == ILP_TMD || VARIANT == ILP_WATER_2DM) && special_type[itype] == TMD_METAL && itype != type[j]) continue;
+        if ((VARIANT == ILP_TMD || VARIANT == AIP_WATER_2DM) && special_type[itype] == TMD_METAL && itype != type[j]) continue;
         if (ILP_nneigh >= MAX_NNEIGH) {
           error->one(FLERR, "There are too many neighbors for calculating normals");
         }
@@ -519,8 +519,8 @@ void PairILPGrapheneHBNOpt::calc_normal(int i, int itype, int *ILP_neigh, int nn
     vet[jj][2] = x[j][2] - x[i][2];
   }
 
-  //specialize for ILP_WATER_2DM for hydrogen has special normal vector rule
-  if (variant == ILP_WATER_2DM && special_type[itype] == WATER) {
+  //specialize for AIP_WATER_2DM for hydrogen has special normal vector rule
+  if (variant == AIP_WATER_2DM && special_type[itype] == WATER) {
     if (nneigh == 1){
       n[0] = vet[0][0];
       n[1] = vet[0][1];

From a25100120bf59ac93f772b4ae158d9f1a8508304 Mon Sep 17 00:00:00 2001
From: oywg11 <w.g.ouyang@gmail.com>
Date: Sat, 3 Jun 2023 20:36:12 +0800
Subject: [PATCH 16/35] update the doc file

---
 doc/src/{pair_ilp_water_2dm.rst => pair_aip_water_2dm.rst} | 0
 1 file changed, 0 insertions(+), 0 deletions(-)
 rename doc/src/{pair_ilp_water_2dm.rst => pair_aip_water_2dm.rst} (100%)

diff --git a/doc/src/pair_ilp_water_2dm.rst b/doc/src/pair_aip_water_2dm.rst
similarity index 100%
rename from doc/src/pair_ilp_water_2dm.rst
rename to doc/src/pair_aip_water_2dm.rst

From 738a955c4012397c0fadcbac740a6f48ad3d8909 Mon Sep 17 00:00:00 2001
From: oywg11 <w.g.ouyang@gmail.com>
Date: Sat, 3 Jun 2023 22:37:57 +0800
Subject: [PATCH 17/35] fix checkstyle issues

---
 src/INTERLAYER/pair_aip_water_2dm.cpp | 14 +++++++-------
 src/INTERLAYER/pair_aip_water_2dm.h   | 19 +++++--------------
 src/OPT/pair_aip_water_2dm_opt.cpp    | 12 ++++++------
 src/OPT/pair_aip_water_2dm_opt.h      | 12 ++++++------
 4 files changed, 24 insertions(+), 33 deletions(-)

diff --git a/src/INTERLAYER/pair_aip_water_2dm.cpp b/src/INTERLAYER/pair_aip_water_2dm.cpp
index 3747d249de..d88676a6e2 100644
--- a/src/INTERLAYER/pair_aip_water_2dm.cpp
+++ b/src/INTERLAYER/pair_aip_water_2dm.cpp
@@ -18,7 +18,7 @@
    [Feng and Ouyang et al, J. Phys. Chem. C 127, 8704-8713 (2023).]
 ------------------------------------------------------------------------- */
 
-#include "pair_ilp_water_2dm.h"
+#include "pair_aip_water_2dm.h"
 
 #include "atom.h"
 #include "citeme.h"
@@ -40,7 +40,7 @@ using namespace InterLayer;
 #define DELTA 4
 #define PGDELTA 1
 
-static const char cite_ilp_water[] =
+static const char cite_aip_water[] =
     "ilp/water/2dm potential doi/10.1021/acs.jpcc.2c08464\n"
     "@Article{Feng2023\n"
     " author = {Z. Feng, Y. Yao, J. Liu, B. Wu, Z. Liu, and W. Ouyang},\n"
@@ -53,26 +53,26 @@ static const char cite_ilp_water[] =
 
 /* ---------------------------------------------------------------------- */
 
-PairILPWATER2DM::PairILPWATER2DM(LAMMPS *lmp) : PairILPGrapheneHBN(lmp), PairILPTMD(lmp)
+PairAIPWATER2DM::PairAIPWATER2DM(LAMMPS *lmp) : PairILPGrapheneHBN(lmp), PairILPTMD(lmp)
 {
-  variant = ILP_WATER_2DM;
+  variant = AIP_WATER_2DM;
   single_enable = 0;
 
   // for TMD, each atom have six neighbors
   Nnei = 6;
 
-  if (lmp->citeme) lmp->citeme->add(cite_ilp_water);
+  if (lmp->citeme) lmp->citeme->add(cite_aip_water);
 }
 
 /* ----------------------------------------------------------------------
    global settings
 ------------------------------------------------------------------------- */
 
-void PairILPWATER2DM::settings(int narg, char **arg)
+void PairAIPWATER2DM::settings(int narg, char **arg)
 {
   if (narg < 1 || narg > 2) error->all(FLERR, "Illegal pair_style command");
   if (!utils::strmatch(force->pair_style, "^hybrid/overlay"))
-    error->all(FLERR, "Pair style ilp/water/2dm must be used as sub-style with hybrid/overlay");
+    error->all(FLERR, "Pair style aip/water/2dm must be used as sub-style with hybrid/overlay");
 
   cut_global = utils::numeric(FLERR, arg[0], false, lmp);
   if (narg == 2) tap_flag = utils::numeric(FLERR, arg[1], false, lmp);
diff --git a/src/INTERLAYER/pair_aip_water_2dm.h b/src/INTERLAYER/pair_aip_water_2dm.h
index fad9f99ff1..295cdfffb9 100644
--- a/src/INTERLAYER/pair_aip_water_2dm.h
+++ b/src/INTERLAYER/pair_aip_water_2dm.h
@@ -13,33 +13,24 @@
 
 #ifdef PAIR_CLASS
 // clang-format off
-PairStyle(ilp/water/2dm,PairILPWATER2DM);
+PairStyle(aip/water/2dm,PairAIPWATER2DM);
 // clang-format on
 #else
 
-#ifndef LMP_PAIR_ILP_WATER_2DM_H
-#define LMP_PAIR_ILP_WATER_2DM_H
+#ifndef LMP_PAIR_AIP_WATER_2DM_H
+#define LMP_PAIR_AIP_WATER_2DM_H
 
 #include "pair_ilp_tmd.h"
 
 namespace LAMMPS_NS {
 
-class PairILPWATER2DM : virtual public PairILPTMD {
+class PairAIPWATER2DM : virtual public PairILPTMD {
  public:
-  PairILPWATER2DM(class LAMMPS *);
+  PairAIPWATER2DM(class LAMMPS *);
 
  protected:
   void settings(int, char **) override;
 
-  /**************************************************************/
-  /*       modulo operation with cycling around range           */
-
-  inline int modulo(int k, int range)
-  {
-    if (k < 0) k += range;
-    return k % range;
-  }
-  /**************************************************************/
 };
 
 }    // namespace LAMMPS_NS
diff --git a/src/OPT/pair_aip_water_2dm_opt.cpp b/src/OPT/pair_aip_water_2dm_opt.cpp
index 316551c345..17e981e479 100644
--- a/src/OPT/pair_aip_water_2dm_opt.cpp
+++ b/src/OPT/pair_aip_water_2dm_opt.cpp
@@ -11,7 +11,7 @@
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-   This is an optimized version of ilp/water/2dm based on the contribution of:
+   This is an optimized version of aip/water/2dm based on the contribution of:
      author: Wengen Ouyang (Wuhan University)
      e-mail: w.g.ouyang at gmail dot com
 
@@ -30,7 +30,7 @@
    Potential is described by:
      [Feng and Ouyang et al, J. Phys. Chem. C 127, 8704-8713 (2023).]
 */
-#include "pair_ilp_water_2dm_opt.h"
+#include "pair_aip_water_2dm_opt.h"
 
 #include "atom.h"
 #include "citeme.h"
@@ -49,15 +49,15 @@
 using namespace LAMMPS_NS;
 using namespace InterLayer;
 
-PairILPWATER2DMOpt::PairILPWATER2DMOpt(LAMMPS *lmp) :
-  PairILPGrapheneHBN(lmp), PairILPTMD(lmp), PairILPWATER2DM(lmp), PairILPGrapheneHBNOpt(lmp)
+PairAIPWATER2DMOpt::PairAIPWATER2DMOpt(LAMMPS *lmp) :
+  PairILPGrapheneHBN(lmp), PairILPTMD(lmp), PairAIPWATER2DM(lmp), PairILPGrapheneHBNOpt(lmp)
 {
 }
 
-void PairILPWATER2DMOpt::coeff(int narg, char **args)
+void PairAIPWATER2DMOpt::coeff(int narg, char **args)
 {
   PairILPTMD::coeff(narg, args);
-  memory->create(special_type, atom->ntypes + 1, "PairILPWATER2DMOpt:check_sublayer");
+  memory->create(special_type, atom->ntypes + 1, "PairAIPWATER2DMOpt:check_sublayer");
   for (int i = 1; i <= atom->ntypes; i++) {
     int itype = map[i];
     if (strcmp(elements[itype], "Mo") == 0 || strcmp(elements[itype], "W") == 0 ||
diff --git a/src/OPT/pair_aip_water_2dm_opt.h b/src/OPT/pair_aip_water_2dm_opt.h
index 8062de880a..46280c2b82 100644
--- a/src/OPT/pair_aip_water_2dm_opt.h
+++ b/src/OPT/pair_aip_water_2dm_opt.h
@@ -13,21 +13,21 @@
 
 #ifdef PAIR_CLASS
 // clang-format off
-PairStyle(ilp/water/2dm/opt,PairILPWATER2DMOpt);
+PairStyle(aip/water/2dm/opt,PairAIPWATER2DMOpt);
 // clang-format on
 #else
 
-#ifndef LMP_PAIR_ILP_WATER_2DM_OPT_H
-#define LMP_PAIR_ILP_WATER_2DM_OPT_H
+#ifndef LMP_PAIR_AIP_WATER_2DM_OPT_H
+#define LMP_PAIR_AIP_WATER_2DM_OPT_H
 
 #include "pair_ilp_graphene_hbn_opt.h"
-#include "pair_ilp_water_2dm.h"
+#include "pair_aip_water_2dm.h"
 
 namespace LAMMPS_NS {
 
-class PairILPWATER2DMOpt : public PairILPWATER2DM, public PairILPGrapheneHBNOpt {
+class PairAIPWATER2DMOpt : public PairAIPWATER2DM, public PairILPGrapheneHBNOpt {
  public:
-  PairILPWATER2DMOpt(class LAMMPS *);
+  PairAIPWATER2DMOpt(class LAMMPS *);
   void coeff(int narg, char **args) override;
 
  protected:

From a40b87b05c1e278b2c836c5d131d8b2a1603cd67 Mon Sep 17 00:00:00 2001
From: oywg11 <w.g.ouyang@gmail.com>
Date: Sat, 3 Jun 2023 22:46:33 +0800
Subject: [PATCH 18/35] rename potential files

---
 potentials/{COH.DMC.ILP => COH.DMC.aip.water.2dm} | 6 +++---
 potentials/{COH.ILP => COH.aip.water.2dm}         | 4 ++--
 2 files changed, 5 insertions(+), 5 deletions(-)
 rename potentials/{COH.DMC.ILP => COH.DMC.aip.water.2dm} (91%)
 mode change 100755 => 100644
 rename potentials/{COH.ILP => COH.aip.water.2dm} (94%)
 mode change 100755 => 100644

diff --git a/potentials/COH.DMC.ILP b/potentials/COH.DMC.aip.water.2dm
old mode 100755
new mode 100644
similarity index 91%
rename from potentials/COH.DMC.ILP
rename to potentials/COH.DMC.aip.water.2dm
index 7235afcdab..f3619dd3f1
--- a/potentials/COH.DMC.ILP
+++ b/potentials/COH.DMC.aip.water.2dm
@@ -1,5 +1,5 @@
-# DATE: 2023-05-18 UNITS: metal CONTRIBUTOR: Wengen Ouyang w.g.ouyang@gmail.com CITATION: Z. Feng, ..., and W. Ouyang, J. Phys. Chem. C 127, 8704 (2023).
-# Interlayer Potential (ILP) for water/graphene heterojunctions
+# DATE: 2022-12-02 UNITS: metal CONTRIBUTOR: Wengen Ouyang w.g.ouyang@gmail.com CITATION: Z. Feng, ..., and W. Ouyang, J. Phys. Chem. C 127, 8704 (2023).
+# Anisotropic Interfacial Potential (AIP) parameters for water/graphene heterojunctions
 # The parameters below are fitted against the DMC reference data that rescaled from PBE+MBD-NL.
 #
 # ----------------- Repulsion Potential ------------------++++++++++++++ Vdw Potential ++++++++++++++++************
@@ -25,4 +25,4 @@ Hw H  5.45369612 6.18172364 1.25025450 0.00000000 0.00000000 9.05706482 1.232494
 Ow Ow 5.45369612 6.18172364 1.25025450 0.00000000 0.00000000 9.05706482 1.23249498 2.77577173 0.00000000    1.0     1.2
 Hw Hw 5.45369612 6.18172364 1.25025450 0.00000000 0.00000000 9.05706482 1.23249498 2.77577173 0.00000000    1.0     1.2
 Ow Hw 5.45369612 6.18172364 1.25025450 0.00000000 0.00000000 9.05706482 1.23249498 2.77577173 0.00000000    1.0     1.2
-Hw Ow 5.45369612 6.18172364 1.25025450 0.00000000 0.00000000 9.05706482 1.23249498 2.77577173 0.00000000    1.0     1.2
\ No newline at end of file
+Hw Ow 5.45369612 6.18172364 1.25025450 0.00000000 0.00000000 9.05706482 1.23249498 2.77577173 0.00000000    1.0     1.2
diff --git a/potentials/COH.ILP b/potentials/COH.aip.water.2dm
old mode 100755
new mode 100644
similarity index 94%
rename from potentials/COH.ILP
rename to potentials/COH.aip.water.2dm
index bd815b5c00..5325399abe
--- a/potentials/COH.ILP
+++ b/potentials/COH.aip.water.2dm
@@ -1,5 +1,5 @@
-# DATE: 2023-05-18 UNITS: metal CONTRIBUTOR: Wengen Ouyang w.g.ouyang@gmail.com CITATION: Z. Feng, ..., and W. Ouyang, J. Phys. Chem. C 127, 8704 (2023).
-# Interlayer Potential (ILP) for water/graphene heterojunctions
+# DATE: 2022-12-02 UNITS: metal CONTRIBUTOR: Wengen Ouyang w.g.ouyang@gmail.com CITATION: Z. Feng, ..., and W. Ouyang, J. Phys. Chem. C 127, 8704 (2023).
+# Anisotropic Interfacial Potential (AIP) parameters for water/graphene heterojunctions
 # The parameters below are fitted against the PBE + MBD-NL DFT reference data from 2.5 A to 15 A.
 #
 # ----------------- Repulsion Potential ------------------++++++++++++++ Vdw Potential ++++++++++++++++************

From f507e30d3698a44103b6acc404d20aa484a977ea Mon Sep 17 00:00:00 2001
From: oywg11 <w.g.ouyang@gmail.com>
Date: Sat, 3 Jun 2023 22:52:45 +0800
Subject: [PATCH 19/35] update input files of examples

---
 .../aip_water_2dm/COH.aip.water.2dm           |  1 +
 .../gra_water.data                            |  0
 .../in.gr_water                               | 22 +++++++++----------
 .../in.gr_water.opt                           | 22 +++++++++----------
 .../log.18May23.water.g++.1                   |  0
 .../log.18May23.water.g++.4                   |  0
 .../log.18May23.water.opt.g++.1               |  0
 .../log.18May23.water.opt.g++.4               |  0
 .../PACKAGES/interlayer/ilp_water_2dm/COH.ILP |  1 -
 9 files changed, 23 insertions(+), 23 deletions(-)
 create mode 120000 examples/PACKAGES/interlayer/aip_water_2dm/COH.aip.water.2dm
 rename examples/PACKAGES/interlayer/{ilp_water_2dm => aip_water_2dm}/gra_water.data (100%)
 rename examples/PACKAGES/interlayer/{ilp_water_2dm => aip_water_2dm}/in.gr_water (73%)
 rename examples/PACKAGES/interlayer/{ilp_water_2dm => aip_water_2dm}/in.gr_water.opt (73%)
 rename examples/PACKAGES/interlayer/{ilp_water_2dm => aip_water_2dm}/log.18May23.water.g++.1 (100%)
 rename examples/PACKAGES/interlayer/{ilp_water_2dm => aip_water_2dm}/log.18May23.water.g++.4 (100%)
 rename examples/PACKAGES/interlayer/{ilp_water_2dm => aip_water_2dm}/log.18May23.water.opt.g++.1 (100%)
 rename examples/PACKAGES/interlayer/{ilp_water_2dm => aip_water_2dm}/log.18May23.water.opt.g++.4 (100%)
 delete mode 120000 examples/PACKAGES/interlayer/ilp_water_2dm/COH.ILP

diff --git a/examples/PACKAGES/interlayer/aip_water_2dm/COH.aip.water.2dm b/examples/PACKAGES/interlayer/aip_water_2dm/COH.aip.water.2dm
new file mode 120000
index 0000000000..fe5cccfcd2
--- /dev/null
+++ b/examples/PACKAGES/interlayer/aip_water_2dm/COH.aip.water.2dm
@@ -0,0 +1 @@
+../../../../potentials/COH.aip.water.2dm
\ No newline at end of file
diff --git a/examples/PACKAGES/interlayer/ilp_water_2dm/gra_water.data b/examples/PACKAGES/interlayer/aip_water_2dm/gra_water.data
similarity index 100%
rename from examples/PACKAGES/interlayer/ilp_water_2dm/gra_water.data
rename to examples/PACKAGES/interlayer/aip_water_2dm/gra_water.data
diff --git a/examples/PACKAGES/interlayer/ilp_water_2dm/in.gr_water b/examples/PACKAGES/interlayer/aip_water_2dm/in.gr_water
similarity index 73%
rename from examples/PACKAGES/interlayer/ilp_water_2dm/in.gr_water
rename to examples/PACKAGES/interlayer/aip_water_2dm/in.gr_water
index 9fccbf733b..9f8e717a7e 100644
--- a/examples/PACKAGES/interlayer/ilp_water_2dm/in.gr_water
+++ b/examples/PACKAGES/interlayer/aip_water_2dm/in.gr_water
@@ -12,13 +12,13 @@ group 		gr    molecule 1
 group 		water molecule 2
 ######################## Potential defition ##############################
 # Interlayer potential
-pair_style  hybrid/overlay  ilp/water/2dm 16.0 lj/cut/tip4p/long 2 3 1 1 0.1546 10 8.5
+pair_style  hybrid/overlay  aip/water/2dm 16.0 lj/cut/tip4p/long 2 3 1 1 0.1546 10 8.5
 ####################################################################
 pair_coeff  1 1   none
-pair_coeff  2 2   lj/cut/tip4p/long    8.0313e-3  3.1589  # O-O
+pair_coeff  2 2   lj/cut/tip4p/long    8.0313e-3  3.1589          # O-O
 pair_coeff  2 3   lj/cut/tip4p/long    0.0 0.0  		  # O-H
-pair_coeff  3 3   lj/cut/tip4p/long    0.0 0.0  	      # H-H
-pair_coeff  * *   ilp/water/2dm        COH.ILP C Ow Hw    # C-water    
+pair_coeff  3 3   lj/cut/tip4p/long    0.0 0.0  	          # H-H
+pair_coeff  * *   aip/water/2dm        COH.aip.water.2dm C Ow Hw  # C-H2O    
 # bond and angle
 bond_style  	  harmonic
 bond_coeff  	  1 	0.0  0.9572
@@ -32,7 +32,7 @@ neigh_modify every 1 delay 5 check yes page 1000000 one 100000
 ####################################################################
 # Calculate pair energy
 compute   	1 all pair lj/cut/tip4p/long
-compute   	2 all pair ilp/water/2dm
+compute   	2 all pair aip/water/2dm
 compute		wt water temp
 variable  	TIP4P  equal  c_1
 variable  	EILP   equal  c_2     # total interlayer energy
@@ -42,10 +42,10 @@ thermo_style    custom step etotal pe ke v_TIP4P v_EILP  v_temp_wt
 thermo          100
 thermo_modify   lost error
 
-fix				subf gr setforce 0.0 0.0 0.0
-fix 			1 	water shake 0.0001 20 100 b 1 a 1
+fix		subf gr setforce 0.0 0.0 0.0
+fix 		1    water shake 0.0001 20 100 b 1 a 1
 
-timestep  		1e-3  
-velocity  	  	water create 300.0 12345 dist gaussian mom yes rot yes
-fix				2 water nve
-run			    1000
+timestep	1e-3  
+velocity  	water create 300.0 12345 dist gaussian mom yes rot yes
+fix		2 water nve
+run		1000
diff --git a/examples/PACKAGES/interlayer/ilp_water_2dm/in.gr_water.opt b/examples/PACKAGES/interlayer/aip_water_2dm/in.gr_water.opt
similarity index 73%
rename from examples/PACKAGES/interlayer/ilp_water_2dm/in.gr_water.opt
rename to examples/PACKAGES/interlayer/aip_water_2dm/in.gr_water.opt
index 1b38ab6e6e..8494bfcb3e 100644
--- a/examples/PACKAGES/interlayer/ilp_water_2dm/in.gr_water.opt
+++ b/examples/PACKAGES/interlayer/aip_water_2dm/in.gr_water.opt
@@ -12,13 +12,13 @@ group 		gr    molecule 1
 group 		water molecule 2
 ######################## Potential defition ##############################
 # Interlayer potential
-pair_style  hybrid/overlay  ilp/water/2dm/opt 16.0 lj/cut/tip4p/long 2 3 1 1 0.1546 10 8.5
+pair_style  hybrid/overlay  aip/water/2dm/opt 16.0 lj/cut/tip4p/long 2 3 1 1 0.1546 10 8.5
 ####################################################################
 pair_coeff  1 1   none
-pair_coeff  2 2   lj/cut/tip4p/long    8.0313e-3  3.1589  # O-O
+pair_coeff  2 2   lj/cut/tip4p/long    8.0313e-3  3.1589          # O-O
 pair_coeff  2 3   lj/cut/tip4p/long    0.0 0.0  		  # O-H
-pair_coeff  3 3   lj/cut/tip4p/long    0.0 0.0  	      # H-H
-pair_coeff  * *   ilp/water/2dm/opt        COH.ILP C Ow Hw    # C-water    
+pair_coeff  3 3   lj/cut/tip4p/long    0.0 0.0  	          # H-H
+pair_coeff  * *   aip/water/2dm/opt    COH.aip.water.2dm C Ow Hw  # C-H2O    
 # bond and angle
 bond_style  	  harmonic
 bond_coeff  	  1 	0.0  0.9572
@@ -32,7 +32,7 @@ neigh_modify every 1 delay 5 check yes page 1000000 one 100000
 ####################################################################
 # Calculate pair energy
 compute   	1 all pair lj/cut/tip4p/long
-compute   	2 all pair ilp/water/2dm/opt
+compute   	2 all pair aip/water/2dm/opt
 compute		wt water temp
 variable  	TIP4P  equal  c_1
 variable  	EILP   equal  c_2     # total interlayer energy
@@ -42,10 +42,10 @@ thermo_style    custom step etotal pe ke v_TIP4P v_EILP  v_temp_wt
 thermo          100
 thermo_modify   lost error
 
-fix				subf gr setforce 0.0 0.0 0.0
-fix 			1 	water shake 0.0001 20 100 b 1 a 1
+fix		subf gr setforce 0.0 0.0 0.0
+fix 		1    water shake 0.0001 20 100 b 1 a 1
 
-timestep  		1e-3  
-velocity  	  	water create 300.0 12345 dist gaussian mom yes rot yes
-fix				2 water nve
-run			    1000
+timestep	1e-3  
+velocity  	water create 300.0 12345 dist gaussian mom yes rot yes
+fix		2 water nve
+run		1000
diff --git a/examples/PACKAGES/interlayer/ilp_water_2dm/log.18May23.water.g++.1 b/examples/PACKAGES/interlayer/aip_water_2dm/log.18May23.water.g++.1
similarity index 100%
rename from examples/PACKAGES/interlayer/ilp_water_2dm/log.18May23.water.g++.1
rename to examples/PACKAGES/interlayer/aip_water_2dm/log.18May23.water.g++.1
diff --git a/examples/PACKAGES/interlayer/ilp_water_2dm/log.18May23.water.g++.4 b/examples/PACKAGES/interlayer/aip_water_2dm/log.18May23.water.g++.4
similarity index 100%
rename from examples/PACKAGES/interlayer/ilp_water_2dm/log.18May23.water.g++.4
rename to examples/PACKAGES/interlayer/aip_water_2dm/log.18May23.water.g++.4
diff --git a/examples/PACKAGES/interlayer/ilp_water_2dm/log.18May23.water.opt.g++.1 b/examples/PACKAGES/interlayer/aip_water_2dm/log.18May23.water.opt.g++.1
similarity index 100%
rename from examples/PACKAGES/interlayer/ilp_water_2dm/log.18May23.water.opt.g++.1
rename to examples/PACKAGES/interlayer/aip_water_2dm/log.18May23.water.opt.g++.1
diff --git a/examples/PACKAGES/interlayer/ilp_water_2dm/log.18May23.water.opt.g++.4 b/examples/PACKAGES/interlayer/aip_water_2dm/log.18May23.water.opt.g++.4
similarity index 100%
rename from examples/PACKAGES/interlayer/ilp_water_2dm/log.18May23.water.opt.g++.4
rename to examples/PACKAGES/interlayer/aip_water_2dm/log.18May23.water.opt.g++.4
diff --git a/examples/PACKAGES/interlayer/ilp_water_2dm/COH.ILP b/examples/PACKAGES/interlayer/ilp_water_2dm/COH.ILP
deleted file mode 120000
index 526995dae4..0000000000
--- a/examples/PACKAGES/interlayer/ilp_water_2dm/COH.ILP
+++ /dev/null
@@ -1 +0,0 @@
-../../../../potentials/COH.ILP
\ No newline at end of file

From 63f3d183fe57cd035e8989c1df9f28f56d414c1e Mon Sep 17 00:00:00 2001
From: oywg11 <w.g.ouyang@gmail.com>
Date: Sat, 3 Jun 2023 23:02:45 +0800
Subject: [PATCH 20/35] rename log files of examples

---
 .../{log.18May23.water.g++.1 => log.18May23.gr_water.g++.1}       | 0
 .../{log.18May23.water.g++.4 => log.18May23.gr_water.g++.4}       | 0
 ...log.18May23.water.opt.g++.1 => log.18May23.gr_water.opt.g++.1} | 0
 ...log.18May23.water.opt.g++.4 => log.18May23.gr_water.opt.g++.4} | 0
 4 files changed, 0 insertions(+), 0 deletions(-)
 rename examples/PACKAGES/interlayer/aip_water_2dm/{log.18May23.water.g++.1 => log.18May23.gr_water.g++.1} (100%)
 rename examples/PACKAGES/interlayer/aip_water_2dm/{log.18May23.water.g++.4 => log.18May23.gr_water.g++.4} (100%)
 rename examples/PACKAGES/interlayer/aip_water_2dm/{log.18May23.water.opt.g++.1 => log.18May23.gr_water.opt.g++.1} (100%)
 rename examples/PACKAGES/interlayer/aip_water_2dm/{log.18May23.water.opt.g++.4 => log.18May23.gr_water.opt.g++.4} (100%)

diff --git a/examples/PACKAGES/interlayer/aip_water_2dm/log.18May23.water.g++.1 b/examples/PACKAGES/interlayer/aip_water_2dm/log.18May23.gr_water.g++.1
similarity index 100%
rename from examples/PACKAGES/interlayer/aip_water_2dm/log.18May23.water.g++.1
rename to examples/PACKAGES/interlayer/aip_water_2dm/log.18May23.gr_water.g++.1
diff --git a/examples/PACKAGES/interlayer/aip_water_2dm/log.18May23.water.g++.4 b/examples/PACKAGES/interlayer/aip_water_2dm/log.18May23.gr_water.g++.4
similarity index 100%
rename from examples/PACKAGES/interlayer/aip_water_2dm/log.18May23.water.g++.4
rename to examples/PACKAGES/interlayer/aip_water_2dm/log.18May23.gr_water.g++.4
diff --git a/examples/PACKAGES/interlayer/aip_water_2dm/log.18May23.water.opt.g++.1 b/examples/PACKAGES/interlayer/aip_water_2dm/log.18May23.gr_water.opt.g++.1
similarity index 100%
rename from examples/PACKAGES/interlayer/aip_water_2dm/log.18May23.water.opt.g++.1
rename to examples/PACKAGES/interlayer/aip_water_2dm/log.18May23.gr_water.opt.g++.1
diff --git a/examples/PACKAGES/interlayer/aip_water_2dm/log.18May23.water.opt.g++.4 b/examples/PACKAGES/interlayer/aip_water_2dm/log.18May23.gr_water.opt.g++.4
similarity index 100%
rename from examples/PACKAGES/interlayer/aip_water_2dm/log.18May23.water.opt.g++.4
rename to examples/PACKAGES/interlayer/aip_water_2dm/log.18May23.gr_water.opt.g++.4

From b5ab173763f7c6941c6f6b994f541ef3e9750017 Mon Sep 17 00:00:00 2001
From: oywg11 <w.g.ouyang@gmail.com>
Date: Sat, 3 Jun 2023 23:03:12 +0800
Subject: [PATCH 21/35] update the doc file

---
 doc/src/pair_aip_water_2dm.rst | 30 +++++++++++++++---------------
 1 file changed, 15 insertions(+), 15 deletions(-)

diff --git a/doc/src/pair_aip_water_2dm.rst b/doc/src/pair_aip_water_2dm.rst
index 6a364f38ed..517cc00f4b 100644
--- a/doc/src/pair_aip_water_2dm.rst
+++ b/doc/src/pair_aip_water_2dm.rst
@@ -1,17 +1,17 @@
-.. index:: pair_style ilp/water/2dm
-.. index:: pair_style ilp/water/2dm/opt
+.. index:: pair_style aip/water/2dm
+.. index:: pair_style aip/water/2dm/opt
 
 pair_style ilp/tmd command
 ===================================
 
-Accelerator Variant: *ilp/water/2dm/opt*
+Accelerator Variant: *aip/water/2dm/opt*
 
 Syntax
 """"""
 
 .. code-block:: LAMMPS
 
-   pair_style [hybrid/overlay ...] ilp/tmd cutoff tap_flag
+   pair_style [hybrid/overlay ...] aip/water/2dm cutoff tap_flag
 
 * cutoff = global cutoff (distance units)
 * tap_flag = 0/1 to turn off/on the taper function
@@ -21,22 +21,22 @@ Examples
 
 .. code-block:: LAMMPS
 
-   pair_style  hybrid/overlay ilp/water/2dm 16.0 1
-   pair_coeff  * * ilp/water/2dm  COH.ILP C Ow Hw
+   pair_style  hybrid/overlay aip/water/2dm 16.0 1
+   pair_coeff  * * aip/water/2dm  COH.aip.water.2dm C Ow Hw
 
-   pair_style  hybrid/overlay ilp/water/2dm 16.0 lj/cut/tip4p/long 2 3 1 1 0.1546 10 8.5
+   pair_style  hybrid/overlay aip/water/2dm 16.0 lj/cut/tip4p/long 2 3 1 1 0.1546 10 8.5
    pair_coeff  2 2   lj/cut/tip4p/long    8.0313e-3  3.1589  # O-O
    pair_coeff  2 3   lj/cut/tip4p/long    0.0        0.0     # O-H
    pair_coeff  3 3   lj/cut/tip4p/long    0.0        0.0     # H-H
-   pair_coeff  * *   ilp/water/2dm        COH.ILP    C Ow Hw
+   pair_coeff  * *   aip/water/2dm        COH.aip.water.2dm    C Ow Hw
 
 Description
 """""""""""
 
 .. versionadded:: xxxx2023
 
-The *ilp/water/2dm* style computes the registry-dependent interlayer
-potential (ILP) potential for interfaces of water with two-dimensinal (2D)
+The *aip/water/2dm* style computes the anisotropic interfacial
+potential (AIP) potential for interfaces of water with two-dimensinal (2D)
 materials as described in :ref:`(Feng) <Feng>`.
 
 .. math::
@@ -69,7 +69,7 @@ calculating the normals.
    oxygen-hydrogen bonds and the normal vector of the central oxygen atom
    is defined as their average.
 
-The parameter file (e.g. COH.ILP), is intended for use with *metal*
+The parameter file (e.g. COH.aip.water.2dm), is intended for use with *metal*
 :doc:`units <units>`, 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
@@ -77,7 +77,7 @@ list for calculating the normals for each atom pair.
 
 .. note::
 
-   The parameters presented in the parameter file (e.g. COH.ILP),
+   The parameters presented in the parameter file (e.g. COH.aip.water.2dm),
    are fitted with taper function by setting the cutoff equal to 16.0
    Angstrom.  Using different cutoff or taper function should be careful.
    These parameters provide a good description in both short- and long-range
@@ -100,7 +100,7 @@ headings) the following commands could be included in an input script:
 
 .. code-block:: LAMMPS
 
-   compute 0 all pair ilp/water/2dm
+   compute 0 all pair aip/water/2dm
    variable Evdw  equal c_0[1]
    variable Erep  equal c_0[2]
    thermo_style custom step temp epair v_Erep v_Evdw
@@ -132,10 +132,10 @@ if LAMMPS was built with that package.  See the :doc:`Build package
 This pair style requires the newton setting to be *on* for pair
 interactions.
 
-The COH.ILP potential file provided with LAMMPS (see the potentials
+The COH.aip.water.2dm 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
-COH.ILP potential file with coefficients listed in the appropriate
+COH.aip.water.2dm potential file with coefficients listed in the appropriate
 units, if your simulation does not use *metal* units.
 
 Related commands

From 196641927f6973ac76eca00b78b718a0f67cc925 Mon Sep 17 00:00:00 2001
From: oywg11 <w.g.ouyang@gmail.com>
Date: Sat, 3 Jun 2023 23:07:55 +0800
Subject: [PATCH 22/35] correct a typo in the doc file

---
 doc/src/pair_aip_water_2dm.rst | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/doc/src/pair_aip_water_2dm.rst b/doc/src/pair_aip_water_2dm.rst
index 517cc00f4b..3ae63e1e45 100644
--- a/doc/src/pair_aip_water_2dm.rst
+++ b/doc/src/pair_aip_water_2dm.rst
@@ -1,7 +1,7 @@
 .. index:: pair_style aip/water/2dm
 .. index:: pair_style aip/water/2dm/opt
 
-pair_style ilp/tmd command
+pair_style aip/water/2dm command
 ===================================
 
 Accelerator Variant: *aip/water/2dm/opt*

From bf8a4402cef5d2b9da6c0ffcc0c93e4f03ec0932 Mon Sep 17 00:00:00 2001
From: oywg11 <w.g.ouyang@gmail.com>
Date: Sun, 4 Jun 2023 10:17:21 +0800
Subject: [PATCH 23/35] update log files in the examples

---
 .../aip_water_2dm/log.18May23.gr_water.g++.1  | 83 ++++++++++---------
 .../aip_water_2dm/log.18May23.gr_water.g++.4  | 81 +++++++++---------
 .../log.18May23.gr_water.opt.g++.1            | 83 ++++++++++---------
 .../log.18May23.gr_water.opt.g++.4            | 81 +++++++++---------
 4 files changed, 174 insertions(+), 154 deletions(-)

diff --git a/examples/PACKAGES/interlayer/aip_water_2dm/log.18May23.gr_water.g++.1 b/examples/PACKAGES/interlayer/aip_water_2dm/log.18May23.gr_water.g++.1
index 6e13280f70..c8268c72f6 100644
--- a/examples/PACKAGES/interlayer/aip_water_2dm/log.18May23.gr_water.g++.1
+++ b/examples/PACKAGES/interlayer/aip_water_2dm/log.18May23.gr_water.g++.1
@@ -1,4 +1,4 @@
-LAMMPS (23 Jun 2022)
+LAMMPS (23 Jun 2022 - Update 4)
 OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:98)
   using 1 OpenMP thread(s) per MPI task
 # Initialization
@@ -29,8 +29,8 @@ Finding 1-2 1-3 1-4 neighbors ...
      1 = max # of 1-3 neighbors
      1 = max # of 1-4 neighbors
      2 = max # of special neighbors
-  special bonds CPU = 0.005 seconds
-  read_data CPU = 0.020 seconds
+  special bonds CPU = 0.000 seconds
+  read_data CPU = 0.012 seconds
 mass            1 12.0107   # carbon   	mass (g/mole)
 mass            2 15.9994   # oxygen    mass (g/mole)
 mass            3 1.008     # hydrogen 	mass (g/mole)
@@ -41,14 +41,14 @@ group 		water molecule 2
 144 atoms in group water
 ######################## Potential defition ##############################
 # Interlayer potential
-pair_style  hybrid/overlay  ilp/water/2dm 16.0 lj/cut/tip4p/long 2 3 1 1 0.1546 10 8.5
+pair_style  hybrid/overlay  aip/water/2dm 16.0 lj/cut/tip4p/long 2 3 1 1 0.1546 10 8.5
 ####################################################################
 pair_coeff  1 1   none
-pair_coeff  2 2   lj/cut/tip4p/long    8.0313e-3  3.1589  # O-O
+pair_coeff  2 2   lj/cut/tip4p/long    8.0313e-3  3.1589          # O-O
 pair_coeff  2 3   lj/cut/tip4p/long    0.0 0.0  		  # O-H
-pair_coeff  3 3   lj/cut/tip4p/long    0.0 0.0  	      # H-H
-pair_coeff  * *   ilp/water/2dm        COH.ILP C Ow Hw    # C-water
-Reading ilp/water/2dm potential file COH.ILP with DATE: 2023-05-17
+pair_coeff  3 3   lj/cut/tip4p/long    0.0 0.0  	          # H-H
+pair_coeff  * *   aip/water/2dm        COH.aip.water.2dm C Ow Hw  # C-H2O
+Reading aip/water/2dm potential file COH.aip.water.2dm with DATE: 2022-12-02
 # bond and angle
 bond_style  	  harmonic
 bond_coeff  	  1 	0.0  0.9572
@@ -62,7 +62,7 @@ neigh_modify every 1 delay 5 check yes page 1000000 one 100000
 ####################################################################
 # Calculate pair energy
 compute   	1 all pair lj/cut/tip4p/long
-compute   	2 all pair ilp/water/2dm
+compute   	2 all pair aip/water/2dm
 compute		wt water temp
 variable  	TIP4P  equal  c_1
 variable  	EILP   equal  c_2     # total interlayer energy
@@ -72,18 +72,18 @@ thermo_style    custom step etotal pe ke v_TIP4P v_EILP  v_temp_wt
 thermo          100
 thermo_modify   lost error
 
-fix				subf gr setforce 0.0 0.0 0.0
-fix 			1 	water shake 0.0001 20 100 b 1 a 1
+fix		subf gr setforce 0.0 0.0 0.0
+fix 		1    water shake 0.0001 20 100 b 1 a 1
        0 = # of size 2 clusters
        0 = # of size 3 clusters
        0 = # of size 4 clusters
       48 = # of frozen angles
-  find clusters CPU = 0.001 seconds
+  find clusters CPU = 0.000 seconds
 
-timestep  		1e-3
-velocity  	  	water create 300.0 12345 dist gaussian mom yes rot yes
-fix				2 water nve
-run			    1000
+timestep	1e-3
+velocity  	water create 300.0 12345 dist gaussian mom yes rot yes
+fix		2 water nve
+run		1000
 
 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
 
@@ -91,22 +91,24 @@ Your simulation uses code contributions which should be cited:
 
 - ilp/graphene/hbn potential doi:10.1021/acs.nanolett.8b02848
 @Article{Ouyang2018
- author = {W. Ouyang, D. Mandelli, M. Urbakh, and O. Hod},
+ author = {W. Ouyang and D. Mandelli and M. Urbakh and O. Hod},
  title = {Nanoserpents: Graphene Nanoribbon Motion on Two-Dimensional Hexagonal Materials},
  journal = {Nano Letters},
  volume =  18,
- pages =   {6009}
+ pages =   6009,
  year =    2018,
 }
 
-- ilp/tmd potential doi/10.1021/acs.jctc.1c00782
+- ilp/tmd potential doi:10.1021/acs.jctc.1c00782
 @Article{Ouyang2021
- author = {W. Ouyang, R. Sofer, X. Gao, J. Hermann, A. Tkatchenko, L. Kronik, M. Urbakh, and O. Hod},
- title = {Anisotropic Interlayer Force Field for Transition Metal Dichalcogenides: The Case of Molybdenum Disulfide},
- journal = {J. Chem. Theory Comput.},
- volume =  17,
- pages =   {7237–7245}
- year =    2021,
+  author = {W. Ouyang and R. Sofer and X. Gao and J. Hermann and
+    A. Tkatchenko and L. Kronik and M. Urbakh and O. Hod},
+  title = {Anisotropic Interlayer Force Field for Transition
+    Metal Dichalcogenides: The Case of Molybdenum Disulfide},
+  journal = {J.~Chem.\ Theory Comput.},
+ volume   = 17,
+ pages    = {7237--7245}
+ year     = 2021,
 }
 
 - ilp/water/2dm potential doi/10.1021/acs.jpcc.2c08464
@@ -132,6 +134,8 @@ PPPM initialization ...
   using single precision MKL FFT
   3d grid and FFT values/proc = 84320 48000
 WARNING: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions (../pair.cpp:239)
+WARNING: Communication cutoff 0 is shorter than a bond length based estimate of 3.4358. This may lead to errors. (../comm.cpp:727)
+WARNING: Increasing communication cutoff to 11.6118 for TIP4P pair style (../pair_lj_cut_tip4p_long.cpp:484)
 Neighbor list info ...
   update every 1 steps, delay 5 steps, check yes
   max neighbors/atom: 100000, page size: 1000000
@@ -139,7 +143,7 @@ Neighbor list info ...
   ghost atom cutoff = 18
   binsize = 9, bins = 6 5 23
   3 neighbor lists, perpetual/occasional/extra = 3 0 0
-  (1) pair ilp/water/2dm, perpetual
+  (1) pair aip/water/2dm, perpetual
       attributes: full, newton on, ghost
       pair build: full/bin/ghost
       stencil: full/ghost/bin/3d
@@ -154,10 +158,11 @@ Neighbor list info ...
       pair build: half/bin/newton
       stencil: half/bin/3d
       bin: standard
+WARNING: Communication cutoff adjusted to 18 (../comm.cpp:736)
 SHAKE stats (type/ave/delta/count) on step 0
 Bond:   1   0.957201  2.19705e-06       96
 Angle:  1   104.52    0.000203056       48
-Per MPI rank memory allocation (min/avg/max) = 33.53 | 33.53 | 33.53 Mbytes
+Per MPI rank memory allocation (min/avg/max) = 32.9 | 32.9 | 32.9 Mbytes
    Step         TotEng         PotEng         KinEng        v_TIP4P         v_EILP       v_temp_wt   
          0  -16.131263     -19.815178      3.6839141      189.37246     -1.903543       300          
 SHAKE stats (type/ave/delta/count) on step 100
@@ -200,22 +205,22 @@ SHAKE stats (type/ave/delta/count) on step 1000
 Bond:   1   0.9572    1.00586e-06       96
 Angle:  1   104.52    0.000111712       48
       1000  -17.498465     -20.331545      2.8330804      188.87473     -1.812177       230.71225    
-Loop time of 20.801 on 1 procs for 1000 steps with 936 atoms
+Loop time of 20.3334 on 1 procs for 1000 steps with 936 atoms
 
-Performance: 4.154 ns/day, 5.778 hours/ns, 48.075 timesteps/s
-99.9% CPU use with 1 MPI tasks x 1 OpenMP threads
+Performance: 4.249 ns/day, 5.648 hours/ns, 49.180 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    | 16.429     | 16.429     | 16.429     |   0.0 | 78.98
-Bond    | 0.0010991  | 0.0010991  | 0.0010991  |   0.0 |  0.01
-Kspace  | 3.4769     | 3.4769     | 3.4769     |   0.0 | 16.72
-Neigh   | 0.83359    | 0.83359    | 0.83359    |   0.0 |  4.01
-Comm    | 0.028825   | 0.028825   | 0.028825   |   0.0 |  0.14
-Output  | 0.00046349 | 0.00046349 | 0.00046349 |   0.0 |  0.00
-Modify  | 0.01943    | 0.01943    | 0.01943    |   0.0 |  0.09
-Other   |            | 0.01154    |            |       |  0.06
+Pair    | 16.179     | 16.179     | 16.179     |   0.0 | 79.57
+Bond    | 0.00021103 | 0.00021103 | 0.00021103 |   0.0 |  0.00
+Kspace  | 3.3118     | 3.3118     | 3.3118     |   0.0 | 16.29
+Neigh   | 0.79017    | 0.79017    | 0.79017    |   0.0 |  3.89
+Comm    | 0.026379   | 0.026379   | 0.026379   |   0.0 |  0.13
+Output  | 0.00046496 | 0.00046496 | 0.00046496 |   0.0 |  0.00
+Modify  | 0.017013   | 0.017013   | 0.017013   |   0.0 |  0.08
+Other   |            | 0.008835   |            |       |  0.04
 
 Nlocal:            936 ave         936 max         936 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -231,4 +236,4 @@ Ave neighs/atom = 460.87821
 Ave special neighs/atom = 0.30769231
 Neighbor list builds = 28
 Dangerous builds = 0
-Total wall time: 0:00:21
+Total wall time: 0:00:20
diff --git a/examples/PACKAGES/interlayer/aip_water_2dm/log.18May23.gr_water.g++.4 b/examples/PACKAGES/interlayer/aip_water_2dm/log.18May23.gr_water.g++.4
index 078ca76e2e..ab28c96657 100644
--- a/examples/PACKAGES/interlayer/aip_water_2dm/log.18May23.gr_water.g++.4
+++ b/examples/PACKAGES/interlayer/aip_water_2dm/log.18May23.gr_water.g++.4
@@ -1,4 +1,4 @@
-LAMMPS (23 Jun 2022)
+LAMMPS (23 Jun 2022 - Update 4)
 OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:98)
   using 1 OpenMP thread(s) per MPI task
 # Initialization
@@ -29,8 +29,8 @@ Finding 1-2 1-3 1-4 neighbors ...
      1 = max # of 1-3 neighbors
      1 = max # of 1-4 neighbors
      2 = max # of special neighbors
-  special bonds CPU = 0.003 seconds
-  read_data CPU = 0.018 seconds
+  special bonds CPU = 0.001 seconds
+  read_data CPU = 0.017 seconds
 mass            1 12.0107   # carbon   	mass (g/mole)
 mass            2 15.9994   # oxygen    mass (g/mole)
 mass            3 1.008     # hydrogen 	mass (g/mole)
@@ -41,14 +41,14 @@ group 		water molecule 2
 144 atoms in group water
 ######################## Potential defition ##############################
 # Interlayer potential
-pair_style  hybrid/overlay  ilp/water/2dm 16.0 lj/cut/tip4p/long 2 3 1 1 0.1546 10 8.5
+pair_style  hybrid/overlay  aip/water/2dm 16.0 lj/cut/tip4p/long 2 3 1 1 0.1546 10 8.5
 ####################################################################
 pair_coeff  1 1   none
-pair_coeff  2 2   lj/cut/tip4p/long    8.0313e-3  3.1589  # O-O
+pair_coeff  2 2   lj/cut/tip4p/long    8.0313e-3  3.1589          # O-O
 pair_coeff  2 3   lj/cut/tip4p/long    0.0 0.0  		  # O-H
-pair_coeff  3 3   lj/cut/tip4p/long    0.0 0.0  	      # H-H
-pair_coeff  * *   ilp/water/2dm        COH.ILP C Ow Hw    # C-water
-Reading ilp/water/2dm potential file COH.ILP with DATE: 2023-05-17
+pair_coeff  3 3   lj/cut/tip4p/long    0.0 0.0  	          # H-H
+pair_coeff  * *   aip/water/2dm        COH.aip.water.2dm C Ow Hw  # C-H2O
+Reading aip/water/2dm potential file COH.aip.water.2dm with DATE: 2022-12-02
 # bond and angle
 bond_style  	  harmonic
 bond_coeff  	  1 	0.0  0.9572
@@ -62,7 +62,7 @@ neigh_modify every 1 delay 5 check yes page 1000000 one 100000
 ####################################################################
 # Calculate pair energy
 compute   	1 all pair lj/cut/tip4p/long
-compute   	2 all pair ilp/water/2dm
+compute   	2 all pair aip/water/2dm
 compute		wt water temp
 variable  	TIP4P  equal  c_1
 variable  	EILP   equal  c_2     # total interlayer energy
@@ -72,18 +72,18 @@ thermo_style    custom step etotal pe ke v_TIP4P v_EILP  v_temp_wt
 thermo          100
 thermo_modify   lost error
 
-fix				subf gr setforce 0.0 0.0 0.0
-fix 			1 	water shake 0.0001 20 100 b 1 a 1
+fix		subf gr setforce 0.0 0.0 0.0
+fix 		1    water shake 0.0001 20 100 b 1 a 1
        0 = # of size 2 clusters
        0 = # of size 3 clusters
        0 = # of size 4 clusters
       48 = # of frozen angles
-  find clusters CPU = 0.001 seconds
+  find clusters CPU = 0.000 seconds
 
-timestep  		1e-3
-velocity  	  	water create 300.0 12345 dist gaussian mom yes rot yes
-fix				2 water nve
-run			    1000
+timestep	1e-3
+velocity  	water create 300.0 12345 dist gaussian mom yes rot yes
+fix		2 water nve
+run		1000
 
 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
 
@@ -91,22 +91,24 @@ Your simulation uses code contributions which should be cited:
 
 - ilp/graphene/hbn potential doi:10.1021/acs.nanolett.8b02848
 @Article{Ouyang2018
- author = {W. Ouyang, D. Mandelli, M. Urbakh, and O. Hod},
+ author = {W. Ouyang and D. Mandelli and M. Urbakh and O. Hod},
  title = {Nanoserpents: Graphene Nanoribbon Motion on Two-Dimensional Hexagonal Materials},
  journal = {Nano Letters},
  volume =  18,
- pages =   {6009}
+ pages =   6009,
  year =    2018,
 }
 
-- ilp/tmd potential doi/10.1021/acs.jctc.1c00782
+- ilp/tmd potential doi:10.1021/acs.jctc.1c00782
 @Article{Ouyang2021
- author = {W. Ouyang, R. Sofer, X. Gao, J. Hermann, A. Tkatchenko, L. Kronik, M. Urbakh, and O. Hod},
- title = {Anisotropic Interlayer Force Field for Transition Metal Dichalcogenides: The Case of Molybdenum Disulfide},
- journal = {J. Chem. Theory Comput.},
- volume =  17,
- pages =   {7237–7245}
- year =    2021,
+  author = {W. Ouyang and R. Sofer and X. Gao and J. Hermann and
+    A. Tkatchenko and L. Kronik and M. Urbakh and O. Hod},
+  title = {Anisotropic Interlayer Force Field for Transition
+    Metal Dichalcogenides: The Case of Molybdenum Disulfide},
+  journal = {J.~Chem.\ Theory Comput.},
+ volume   = 17,
+ pages    = {7237--7245}
+ year     = 2021,
 }
 
 - ilp/water/2dm potential doi/10.1021/acs.jpcc.2c08464
@@ -132,6 +134,8 @@ PPPM initialization ...
   using single precision MKL FFT
   3d grid and FFT values/proc = 30685 12480
 WARNING: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions (../pair.cpp:239)
+WARNING: Communication cutoff 0 is shorter than a bond length based estimate of 3.4358. This may lead to errors. (../comm.cpp:727)
+WARNING: Increasing communication cutoff to 11.6118 for TIP4P pair style (../pair_lj_cut_tip4p_long.cpp:484)
 Neighbor list info ...
   update every 1 steps, delay 5 steps, check yes
   max neighbors/atom: 100000, page size: 1000000
@@ -139,7 +143,7 @@ Neighbor list info ...
   ghost atom cutoff = 18
   binsize = 9, bins = 6 5 23
   3 neighbor lists, perpetual/occasional/extra = 3 0 0
-  (1) pair ilp/water/2dm, perpetual
+  (1) pair aip/water/2dm, perpetual
       attributes: full, newton on, ghost
       pair build: full/bin/ghost
       stencil: full/ghost/bin/3d
@@ -154,10 +158,11 @@ Neighbor list info ...
       pair build: half/bin/newton
       stencil: half/bin/3d
       bin: standard
+WARNING: Communication cutoff adjusted to 18 (../comm.cpp:736)
 SHAKE stats (type/ave/delta/count) on step 0
 Bond:   1   0.957201  2.19705e-06       96
 Angle:  1   104.52    0.000203056       48
-Per MPI rank memory allocation (min/avg/max) = 25.84 | 25.88 | 25.92 Mbytes
+Per MPI rank memory allocation (min/avg/max) = 25.22 | 25.25 | 25.29 Mbytes
    Step         TotEng         PotEng         KinEng        v_TIP4P         v_EILP       v_temp_wt   
          0  -16.131263     -19.815178      3.6839141      189.37246     -1.903543       300          
 SHAKE stats (type/ave/delta/count) on step 100
@@ -200,22 +205,22 @@ SHAKE stats (type/ave/delta/count) on step 1000
 Bond:   1   0.9572    1.00568e-06       96
 Angle:  1   104.52    0.000111707       48
       1000  -17.498474     -20.331607      2.833133       188.87466     -1.8121689      230.71654    
-Loop time of 9.42273 on 4 procs for 1000 steps with 936 atoms
+Loop time of 9.05361 on 4 procs for 1000 steps with 936 atoms
 
-Performance: 9.169 ns/day, 2.617 hours/ns, 106.126 timesteps/s
-97.1% CPU use with 4 MPI tasks x 1 OpenMP threads
+Performance: 9.543 ns/day, 2.515 hours/ns, 110.453 timesteps/s
+99.6% CPU use with 4 MPI tasks x 1 OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 2.2328     | 4.3228     | 7.5931     | 103.1 | 45.88
-Bond    | 0.00084131 | 0.00088983 | 0.00095229 |   0.0 |  0.01
-Kspace  | 1.3979     | 4.6476     | 6.7252     |  98.8 | 49.32
-Neigh   | 0.34367    | 0.34371    | 0.34376    |   0.0 |  3.65
-Comm    | 0.042806   | 0.062908   | 0.075887   |   5.4 |  0.67
-Output  | 0.00037677 | 0.00041431 | 0.0004619  |   0.0 |  0.00
-Modify  | 0.028432   | 0.031138   | 0.034528   |   1.3 |  0.33
-Other   |            | 0.01321    |            |       |  0.14
+Pair    | 2.462      | 4.2266     | 7.1075     |  89.3 | 46.68
+Bond    | 0.00018424 | 0.00019878 | 0.00022125 |   0.0 |  0.00
+Kspace  | 1.4698     | 4.338      | 6.1001     |  87.8 | 47.91
+Neigh   | 0.39462    | 0.39489    | 0.39518    |   0.0 |  4.36
+Comm    | 0.043753   | 0.055826   | 0.062746   |   3.1 |  0.62
+Output  | 0.00048755 | 0.00053971 | 0.00062785 |   0.0 |  0.01
+Modify  | 0.027255   | 0.028664   | 0.030278   |   0.7 |  0.32
+Other   |            | 0.008904   |            |       |  0.10
 
 Nlocal:            234 ave         302 max         198 min
 Histogram: 2 0 0 1 0 0 0 0 0 1
diff --git a/examples/PACKAGES/interlayer/aip_water_2dm/log.18May23.gr_water.opt.g++.1 b/examples/PACKAGES/interlayer/aip_water_2dm/log.18May23.gr_water.opt.g++.1
index c6a11d209d..c795e85d56 100644
--- a/examples/PACKAGES/interlayer/aip_water_2dm/log.18May23.gr_water.opt.g++.1
+++ b/examples/PACKAGES/interlayer/aip_water_2dm/log.18May23.gr_water.opt.g++.1
@@ -1,4 +1,4 @@
-LAMMPS (23 Jun 2022)
+LAMMPS (23 Jun 2022 - Update 4)
 OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:98)
   using 1 OpenMP thread(s) per MPI task
 # Initialization
@@ -29,8 +29,8 @@ Finding 1-2 1-3 1-4 neighbors ...
      1 = max # of 1-3 neighbors
      1 = max # of 1-4 neighbors
      2 = max # of special neighbors
-  special bonds CPU = 0.005 seconds
-  read_data CPU = 0.020 seconds
+  special bonds CPU = 0.000 seconds
+  read_data CPU = 0.012 seconds
 mass            1 12.0107   # carbon   	mass (g/mole)
 mass            2 15.9994   # oxygen    mass (g/mole)
 mass            3 1.008     # hydrogen 	mass (g/mole)
@@ -41,14 +41,14 @@ group 		water molecule 2
 144 atoms in group water
 ######################## Potential defition ##############################
 # Interlayer potential
-pair_style  hybrid/overlay  ilp/water/2dm/opt 16.0 lj/cut/tip4p/long 2 3 1 1 0.1546 10 8.5
+pair_style  hybrid/overlay  aip/water/2dm/opt 16.0 lj/cut/tip4p/long 2 3 1 1 0.1546 10 8.5
 ####################################################################
 pair_coeff  1 1   none
-pair_coeff  2 2   lj/cut/tip4p/long    8.0313e-3  3.1589  # O-O
+pair_coeff  2 2   lj/cut/tip4p/long    8.0313e-3  3.1589          # O-O
 pair_coeff  2 3   lj/cut/tip4p/long    0.0 0.0  		  # O-H
-pair_coeff  3 3   lj/cut/tip4p/long    0.0 0.0  	      # H-H
-pair_coeff  * *   ilp/water/2dm/opt        COH.ILP C Ow Hw    # C-water
-Reading ilp/water/2dm potential file COH.ILP with DATE: 2023-05-17
+pair_coeff  3 3   lj/cut/tip4p/long    0.0 0.0  	          # H-H
+pair_coeff  * *   aip/water/2dm/opt        COH.aip.water.2dm C Ow Hw  # C-H2O
+Reading aip/water/2dm potential file COH.aip.water.2dm with DATE: 2022-12-02
 # bond and angle
 bond_style  	  harmonic
 bond_coeff  	  1 	0.0  0.9572
@@ -62,7 +62,7 @@ neigh_modify every 1 delay 5 check yes page 1000000 one 100000
 ####################################################################
 # Calculate pair energy
 compute   	1 all pair lj/cut/tip4p/long
-compute   	2 all pair ilp/water/2dm/opt
+compute   	2 all pair aip/water/2dm/opt
 compute		wt water temp
 variable  	TIP4P  equal  c_1
 variable  	EILP   equal  c_2     # total interlayer energy
@@ -72,18 +72,18 @@ thermo_style    custom step etotal pe ke v_TIP4P v_EILP  v_temp_wt
 thermo          100
 thermo_modify   lost error
 
-fix				subf gr setforce 0.0 0.0 0.0
-fix 			1 	water shake 0.0001 20 100 b 1 a 1
+fix		subf gr setforce 0.0 0.0 0.0
+fix 		1    water shake 0.0001 20 100 b 1 a 1
        0 = # of size 2 clusters
        0 = # of size 3 clusters
        0 = # of size 4 clusters
       48 = # of frozen angles
-  find clusters CPU = 0.001 seconds
+  find clusters CPU = 0.000 seconds
 
-timestep  		1e-3
-velocity  	  	water create 300.0 12345 dist gaussian mom yes rot yes
-fix				2 water nve
-run			    1000
+timestep	1e-3
+velocity  	water create 300.0 12345 dist gaussian mom yes rot yes
+fix		2 water nve
+run		1000
 
 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
 
@@ -91,22 +91,24 @@ Your simulation uses code contributions which should be cited:
 
 - ilp/graphene/hbn potential doi:10.1021/acs.nanolett.8b02848
 @Article{Ouyang2018
- author = {W. Ouyang, D. Mandelli, M. Urbakh, and O. Hod},
+ author = {W. Ouyang and D. Mandelli and M. Urbakh and O. Hod},
  title = {Nanoserpents: Graphene Nanoribbon Motion on Two-Dimensional Hexagonal Materials},
  journal = {Nano Letters},
  volume =  18,
- pages =   {6009}
+ pages =   6009,
  year =    2018,
 }
 
-- ilp/tmd potential doi/10.1021/acs.jctc.1c00782
+- ilp/tmd potential doi:10.1021/acs.jctc.1c00782
 @Article{Ouyang2021
- author = {W. Ouyang, R. Sofer, X. Gao, J. Hermann, A. Tkatchenko, L. Kronik, M. Urbakh, and O. Hod},
- title = {Anisotropic Interlayer Force Field for Transition Metal Dichalcogenides: The Case of Molybdenum Disulfide},
- journal = {J. Chem. Theory Comput.},
- volume =  17,
- pages =   {7237–7245}
- year =    2021,
+  author = {W. Ouyang and R. Sofer and X. Gao and J. Hermann and
+    A. Tkatchenko and L. Kronik and M. Urbakh and O. Hod},
+  title = {Anisotropic Interlayer Force Field for Transition
+    Metal Dichalcogenides: The Case of Molybdenum Disulfide},
+  journal = {J.~Chem.\ Theory Comput.},
+ volume   = 17,
+ pages    = {7237--7245}
+ year     = 2021,
 }
 
 - ilp/water/2dm potential doi/10.1021/acs.jpcc.2c08464
@@ -149,6 +151,8 @@ PPPM initialization ...
   using single precision MKL FFT
   3d grid and FFT values/proc = 84320 48000
 WARNING: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions (../pair.cpp:239)
+WARNING: Communication cutoff 0 is shorter than a bond length based estimate of 3.4358. This may lead to errors. (../comm.cpp:727)
+WARNING: Increasing communication cutoff to 11.6118 for TIP4P pair style (../pair_lj_cut_tip4p_long.cpp:484)
 Neighbor list info ...
   update every 1 steps, delay 5 steps, check yes
   max neighbors/atom: 100000, page size: 1000000
@@ -156,7 +160,7 @@ Neighbor list info ...
   ghost atom cutoff = 18
   binsize = 9, bins = 6 5 23
   3 neighbor lists, perpetual/occasional/extra = 3 0 0
-  (1) pair ilp/water/2dm/opt, perpetual
+  (1) pair aip/water/2dm/opt, perpetual
       attributes: full, newton on
       pair build: full/bin
       stencil: full/bin/3d
@@ -171,10 +175,11 @@ Neighbor list info ...
       pair build: halffull/newton
       stencil: none
       bin: none
+WARNING: Communication cutoff adjusted to 18 (../comm.cpp:736)
 SHAKE stats (type/ave/delta/count) on step 0
 Bond:   1   0.957201  2.19705e-06       96
 Angle:  1   104.52    0.000203056       48
-Per MPI rank memory allocation (min/avg/max) = 25.89 | 25.89 | 25.89 Mbytes
+Per MPI rank memory allocation (min/avg/max) = 25.27 | 25.27 | 25.27 Mbytes
    Step         TotEng         PotEng         KinEng        v_TIP4P         v_EILP       v_temp_wt   
          0  -16.131263     -19.815178      3.6839141      189.37246     -1.903543       300          
 SHAKE stats (type/ave/delta/count) on step 100
@@ -217,22 +222,22 @@ SHAKE stats (type/ave/delta/count) on step 1000
 Bond:   1   0.9572    1.00586e-06       96
 Angle:  1   104.52    0.000111711       48
       1000  -17.498466     -20.331547      2.8330808      188.87473     -1.8121768      230.71228    
-Loop time of 8.95265 on 1 procs for 1000 steps with 936 atoms
+Loop time of 8.11929 on 1 procs for 1000 steps with 936 atoms
 
-Performance: 9.651 ns/day, 2.487 hours/ns, 111.699 timesteps/s
-100.0% CPU use with 1 MPI tasks x 1 OpenMP threads
+Performance: 10.641 ns/day, 2.255 hours/ns, 123.163 timesteps/s
+99.7% CPU use with 1 MPI tasks x 1 OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 5.2127     | 5.2127     | 5.2127     |   0.0 | 58.23
-Bond    | 0.00083377 | 0.00083377 | 0.00083377 |   0.0 |  0.01
-Kspace  | 3.5005     | 3.5005     | 3.5005     |   0.0 | 39.10
-Neigh   | 0.17946    | 0.17946    | 0.17946    |   0.0 |  2.00
-Comm    | 0.028553   | 0.028553   | 0.028553   |   0.0 |  0.32
-Output  | 0.00035446 | 0.00035446 | 0.00035446 |   0.0 |  0.00
-Modify  | 0.01889    | 0.01889    | 0.01889    |   0.0 |  0.21
-Other   |            | 0.01135    |            |       |  0.13
+Pair    | 4.6849     | 4.6849     | 4.6849     |   0.0 | 57.70
+Bond    | 0.00017678 | 0.00017678 | 0.00017678 |   0.0 |  0.00
+Kspace  | 3.2098     | 3.2098     | 3.2098     |   0.0 | 39.53
+Neigh   | 0.17546    | 0.17546    | 0.17546    |   0.0 |  2.16
+Comm    | 0.024693   | 0.024693   | 0.024693   |   0.0 |  0.30
+Output  | 0.00037798 | 0.00037798 | 0.00037798 |   0.0 |  0.00
+Modify  | 0.015853   | 0.015853   | 0.015853   |   0.0 |  0.20
+Other   |            | 0.007983   |            |       |  0.10
 
 Nlocal:            936 ave         936 max         936 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -248,4 +253,4 @@ Ave neighs/atom = 460.87821
 Ave special neighs/atom = 0.30769231
 Neighbor list builds = 28
 Dangerous builds = 0
-Total wall time: 0:00:09
+Total wall time: 0:00:08
diff --git a/examples/PACKAGES/interlayer/aip_water_2dm/log.18May23.gr_water.opt.g++.4 b/examples/PACKAGES/interlayer/aip_water_2dm/log.18May23.gr_water.opt.g++.4
index 852c429323..f885c5708d 100644
--- a/examples/PACKAGES/interlayer/aip_water_2dm/log.18May23.gr_water.opt.g++.4
+++ b/examples/PACKAGES/interlayer/aip_water_2dm/log.18May23.gr_water.opt.g++.4
@@ -1,4 +1,4 @@
-LAMMPS (23 Jun 2022)
+LAMMPS (23 Jun 2022 - Update 4)
 OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:98)
   using 1 OpenMP thread(s) per MPI task
 # Initialization
@@ -29,8 +29,8 @@ Finding 1-2 1-3 1-4 neighbors ...
      1 = max # of 1-3 neighbors
      1 = max # of 1-4 neighbors
      2 = max # of special neighbors
-  special bonds CPU = 0.003 seconds
-  read_data CPU = 0.017 seconds
+  special bonds CPU = 0.001 seconds
+  read_data CPU = 0.014 seconds
 mass            1 12.0107   # carbon   	mass (g/mole)
 mass            2 15.9994   # oxygen    mass (g/mole)
 mass            3 1.008     # hydrogen 	mass (g/mole)
@@ -41,14 +41,14 @@ group 		water molecule 2
 144 atoms in group water
 ######################## Potential defition ##############################
 # Interlayer potential
-pair_style  hybrid/overlay  ilp/water/2dm/opt 16.0 lj/cut/tip4p/long 2 3 1 1 0.1546 10 8.5
+pair_style  hybrid/overlay  aip/water/2dm/opt 16.0 lj/cut/tip4p/long 2 3 1 1 0.1546 10 8.5
 ####################################################################
 pair_coeff  1 1   none
-pair_coeff  2 2   lj/cut/tip4p/long    8.0313e-3  3.1589  # O-O
+pair_coeff  2 2   lj/cut/tip4p/long    8.0313e-3  3.1589          # O-O
 pair_coeff  2 3   lj/cut/tip4p/long    0.0 0.0  		  # O-H
-pair_coeff  3 3   lj/cut/tip4p/long    0.0 0.0  	      # H-H
-pair_coeff  * *   ilp/water/2dm/opt        COH.ILP C Ow Hw    # C-water
-Reading ilp/water/2dm potential file COH.ILP with DATE: 2023-05-17
+pair_coeff  3 3   lj/cut/tip4p/long    0.0 0.0  	          # H-H
+pair_coeff  * *   aip/water/2dm/opt        COH.aip.water.2dm C Ow Hw  # C-H2O
+Reading aip/water/2dm potential file COH.aip.water.2dm with DATE: 2022-12-02
 # bond and angle
 bond_style  	  harmonic
 bond_coeff  	  1 	0.0  0.9572
@@ -62,7 +62,7 @@ neigh_modify every 1 delay 5 check yes page 1000000 one 100000
 ####################################################################
 # Calculate pair energy
 compute   	1 all pair lj/cut/tip4p/long
-compute   	2 all pair ilp/water/2dm/opt
+compute   	2 all pair aip/water/2dm/opt
 compute		wt water temp
 variable  	TIP4P  equal  c_1
 variable  	EILP   equal  c_2     # total interlayer energy
@@ -72,18 +72,18 @@ thermo_style    custom step etotal pe ke v_TIP4P v_EILP  v_temp_wt
 thermo          100
 thermo_modify   lost error
 
-fix				subf gr setforce 0.0 0.0 0.0
-fix 			1 	water shake 0.0001 20 100 b 1 a 1
+fix		subf gr setforce 0.0 0.0 0.0
+fix 		1    water shake 0.0001 20 100 b 1 a 1
        0 = # of size 2 clusters
        0 = # of size 3 clusters
        0 = # of size 4 clusters
       48 = # of frozen angles
-  find clusters CPU = 0.001 seconds
+  find clusters CPU = 0.000 seconds
 
-timestep  		1e-3
-velocity  	  	water create 300.0 12345 dist gaussian mom yes rot yes
-fix				2 water nve
-run			    1000
+timestep	1e-3
+velocity  	water create 300.0 12345 dist gaussian mom yes rot yes
+fix		2 water nve
+run		1000
 
 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
 
@@ -91,22 +91,24 @@ Your simulation uses code contributions which should be cited:
 
 - ilp/graphene/hbn potential doi:10.1021/acs.nanolett.8b02848
 @Article{Ouyang2018
- author = {W. Ouyang, D. Mandelli, M. Urbakh, and O. Hod},
+ author = {W. Ouyang and D. Mandelli and M. Urbakh and O. Hod},
  title = {Nanoserpents: Graphene Nanoribbon Motion on Two-Dimensional Hexagonal Materials},
  journal = {Nano Letters},
  volume =  18,
- pages =   {6009}
+ pages =   6009,
  year =    2018,
 }
 
-- ilp/tmd potential doi/10.1021/acs.jctc.1c00782
+- ilp/tmd potential doi:10.1021/acs.jctc.1c00782
 @Article{Ouyang2021
- author = {W. Ouyang, R. Sofer, X. Gao, J. Hermann, A. Tkatchenko, L. Kronik, M. Urbakh, and O. Hod},
- title = {Anisotropic Interlayer Force Field for Transition Metal Dichalcogenides: The Case of Molybdenum Disulfide},
- journal = {J. Chem. Theory Comput.},
- volume =  17,
- pages =   {7237–7245}
- year =    2021,
+  author = {W. Ouyang and R. Sofer and X. Gao and J. Hermann and
+    A. Tkatchenko and L. Kronik and M. Urbakh and O. Hod},
+  title = {Anisotropic Interlayer Force Field for Transition
+    Metal Dichalcogenides: The Case of Molybdenum Disulfide},
+  journal = {J.~Chem.\ Theory Comput.},
+ volume   = 17,
+ pages    = {7237--7245}
+ year     = 2021,
 }
 
 - ilp/water/2dm potential doi/10.1021/acs.jpcc.2c08464
@@ -149,6 +151,8 @@ PPPM initialization ...
   using single precision MKL FFT
   3d grid and FFT values/proc = 30685 12480
 WARNING: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions (../pair.cpp:239)
+WARNING: Communication cutoff 0 is shorter than a bond length based estimate of 3.4358. This may lead to errors. (../comm.cpp:727)
+WARNING: Increasing communication cutoff to 11.6118 for TIP4P pair style (../pair_lj_cut_tip4p_long.cpp:484)
 Neighbor list info ...
   update every 1 steps, delay 5 steps, check yes
   max neighbors/atom: 100000, page size: 1000000
@@ -156,7 +160,7 @@ Neighbor list info ...
   ghost atom cutoff = 18
   binsize = 9, bins = 6 5 23
   3 neighbor lists, perpetual/occasional/extra = 3 0 0
-  (1) pair ilp/water/2dm/opt, perpetual
+  (1) pair aip/water/2dm/opt, perpetual
       attributes: full, newton on
       pair build: full/bin
       stencil: full/bin/3d
@@ -171,10 +175,11 @@ Neighbor list info ...
       pair build: halffull/newton
       stencil: none
       bin: none
+WARNING: Communication cutoff adjusted to 18 (../comm.cpp:736)
 SHAKE stats (type/ave/delta/count) on step 0
 Bond:   1   0.957201  2.19705e-06       96
 Angle:  1   104.52    0.000203056       48
-Per MPI rank memory allocation (min/avg/max) = 22.03 | 22.06 | 22.1 Mbytes
+Per MPI rank memory allocation (min/avg/max) = 21.4 | 21.44 | 21.48 Mbytes
    Step         TotEng         PotEng         KinEng        v_TIP4P         v_EILP       v_temp_wt   
          0  -16.131263     -19.815178      3.6839141      189.37246     -1.903543       300          
 SHAKE stats (type/ave/delta/count) on step 100
@@ -217,22 +222,22 @@ SHAKE stats (type/ave/delta/count) on step 1000
 Bond:   1   0.9572    1.00568e-06       96
 Angle:  1   104.52    0.000111707       48
       1000  -17.498472     -20.331605      2.8331335      188.87466     -1.8121689      230.71657    
-Loop time of 4.7828 on 4 procs for 1000 steps with 936 atoms
+Loop time of 4.24862 on 4 procs for 1000 steps with 936 atoms
 
-Performance: 18.065 ns/day, 1.329 hours/ns, 209.082 timesteps/s
-96.3% CPU use with 4 MPI tasks x 1 OpenMP threads
+Performance: 20.336 ns/day, 1.180 hours/ns, 235.370 timesteps/s
+99.6% CPU use with 4 MPI tasks x 1 OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 0.26735    | 1.3839     | 3.2059     |  99.7 | 28.93
-Bond    | 0.00079377 | 0.00086039 | 0.00093529 |   0.0 |  0.02
-Kspace  | 1.4248     | 3.2254     | 4.3332     |  64.6 | 67.44
-Neigh   | 0.061885   | 0.061916   | 0.061951   |   0.0 |  1.29
-Comm    | 0.044281   | 0.065185   | 0.078628   |   5.1 |  1.36
-Output  | 0.0003482  | 0.0003787  | 0.00040746 |   0.0 |  0.01
-Modify  | 0.028727   | 0.031529   | 0.034914   |   1.3 |  0.66
-Other   |            | 0.01367    |            |       |  0.29
+Pair    | 0.25749    | 1.1806     | 2.6872     |  89.0 | 27.79
+Bond    | 0.00018656 | 0.00020786 | 0.00025377 |   0.0 |  0.00
+Kspace  | 1.4259     | 2.9204     | 3.8414     |  56.3 | 68.74
+Neigh   | 0.057504   | 0.057852   | 0.05818    |   0.1 |  1.36
+Comm    | 0.041952   | 0.053593   | 0.05876    |   3.0 |  1.26
+Output  | 0.0004296  | 0.00046809 | 0.00055317 |   0.0 |  0.01
+Modify  | 0.026204   | 0.027251   | 0.028382   |   0.6 |  0.64
+Other   |            | 0.008209   |            |       |  0.19
 
 Nlocal:            234 ave         302 max         198 min
 Histogram: 2 0 0 1 0 0 0 0 0 1

From 3282470cf5b56ae62a0ede29aa8c1519b691d4d3 Mon Sep 17 00:00:00 2001
From: oywg11 <w.g.ouyang@gmail.com>
Date: Sun, 4 Jun 2023 10:19:13 +0800
Subject: [PATCH 24/35] update the citation information

---
 src/INTERLAYER/pair_aip_water_2dm.cpp | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/INTERLAYER/pair_aip_water_2dm.cpp b/src/INTERLAYER/pair_aip_water_2dm.cpp
index d88676a6e2..f2d68f448b 100644
--- a/src/INTERLAYER/pair_aip_water_2dm.cpp
+++ b/src/INTERLAYER/pair_aip_water_2dm.cpp
@@ -41,7 +41,7 @@ using namespace InterLayer;
 #define PGDELTA 1
 
 static const char cite_aip_water[] =
-    "ilp/water/2dm potential doi/10.1021/acs.jpcc.2c08464\n"
+    "aip/water/2dm potential doi/10.1021/acs.jpcc.2c08464\n"
     "@Article{Feng2023\n"
     " author = {Z. Feng, Y. Yao, J. Liu, B. Wu, Z. Liu, and W. Ouyang},\n"
     " title = {Registry-Dependent Potential for Interfaces of Water with Graphene},\n"

From c558de3ce003e2f77744d82f30d3f967df7be81d Mon Sep 17 00:00:00 2001
From: oywg11 <w.g.ouyang@gmail.com>
Date: Tue, 6 Jun 2023 08:27:14 +0800
Subject: [PATCH 25/35] remove the fprintf debug outputs

---
 src/INTERLAYER/pair_ilp_tmd.cpp | 14 --------------
 1 file changed, 14 deletions(-)

diff --git a/src/INTERLAYER/pair_ilp_tmd.cpp b/src/INTERLAYER/pair_ilp_tmd.cpp
index c1af7098cd..f0d618687a 100644
--- a/src/INTERLAYER/pair_ilp_tmd.cpp
+++ b/src/INTERLAYER/pair_ilp_tmd.cpp
@@ -336,9 +336,6 @@ void PairILPTMD::ILP_neigh()
           }
         }    // end of idenfying the first neighbor
       } else if (n > Nnei) {
-        fprintf(screen, "Molecule ID = %d\n", imol);
-        fprintf(screen, "Atom Type = %d\n", type[i]);
-        fprintf(screen, "Neinum = %d\n", n);
         error->one(FLERR,
                    "There are too many neighbors for TMD atoms, please check your configuration");
       }
@@ -497,9 +494,6 @@ void PairILPTMD::calc_normal()
             vect[0][1] = x[jH2][1] - ytp;
             vect[0][2] = x[jH2][2] - ztp;
           } else {
-            fprintf(screen, "jH1 jH2 = %d %d\n", jH1,jH2);
-            fprintf(screen, "Atom Type = %d %d\n", type[jH1],type[jH2]);
-            fprintf(screen, "For atom i = %d %d\n", tag[i],type[i]);
             error->one(FLERR, "The order of atoms in water molecule should be O H H !");
           }
         }
@@ -662,9 +656,6 @@ void PairILPTMD::calc_normal()
 
             cont = 2;
           } else {
-            fprintf(screen, "jH1 jH2 = %d %d\n", jH1,jH2);
-            fprintf(screen, "Atom Type = %d %d\n", type[jH1],type[jH2]);
-            fprintf(screen, "ID and type of atom i = %d %d\n", tag[i],type[i]);
             error->one(FLERR, "The order of atoms in water molecule should be O H H !");
           }
         }
@@ -728,11 +719,6 @@ void PairILPTMD::calc_normal()
               dnormdri[i][id][ip] = dpvdri[id][ip] / nn - Nave[id] * dni[ip] / nn2;
             }
           }
-          // printf("%4d:\t%e %e %e\n\t%e %e %e\n\t%e %e %e\n",
-          //        i, dnormdri[i][0][0], dnormdri[i][0][1], dnormdri[i][0][2],
-          //        dnormdri[i][1][0],dnormdri[i][1][1],dnormdri[i][1][2],
-          //        dnormdri[i][2][0],dnormdri[i][2][1],dnormdri[i][2][2]);
-          // exit(0);
         }
         else if (cont >= 3) {
           error->one(FLERR,

From 409bced5fd74e2c9b75a1e153ee126a5507605ca Mon Sep 17 00:00:00 2001
From: oywg11 <w.g.ouyang@gmail.com>
Date: Tue, 6 Jun 2023 08:35:42 +0800
Subject: [PATCH 26/35] update affiliations

---
 src/INTERLAYER/pair_coul_shield.cpp            | 2 +-
 src/INTERLAYER/pair_ilp_graphene_hbn.cpp       | 4 ++--
 src/INTERLAYER/pair_kolmogorov_crespi_full.cpp | 2 +-
 src/MANYBODY/pair_tersoff.cpp                  | 2 +-
 4 files changed, 5 insertions(+), 5 deletions(-)

diff --git a/src/INTERLAYER/pair_coul_shield.cpp b/src/INTERLAYER/pair_coul_shield.cpp
index e647e1ea91..a5e3e63442 100644
--- a/src/INTERLAYER/pair_coul_shield.cpp
+++ b/src/INTERLAYER/pair_coul_shield.cpp
@@ -11,7 +11,7 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 /* ----------------------------------------------------------------------
-   Contributing author: Wengen Ouyang (Tel Aviv University)
+   Contributing author: Wengen Ouyang (Wuhan University)
    e-mail: w.g.ouyang at gmail dot com
 
    This is a Coulomb potential described in
diff --git a/src/INTERLAYER/pair_ilp_graphene_hbn.cpp b/src/INTERLAYER/pair_ilp_graphene_hbn.cpp
index e6711d0f19..eb37b39864 100644
--- a/src/INTERLAYER/pair_ilp_graphene_hbn.cpp
+++ b/src/INTERLAYER/pair_ilp_graphene_hbn.cpp
@@ -11,11 +11,11 @@
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-   Contributing author: Wengen Ouyang (Tel Aviv University)
+   Contributing author: Wengen Ouyang (Wuhan 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)]
+   [Ouyang et al., J. Chem. Theory Comput. 16(1), 666-676 (2020)]
    The definition of normals are the same as that in
    [Kolmogorov & Crespi, Phys. Rev. B 71, 235415 (2005)]
 ------------------------------------------------------------------------- */
diff --git a/src/INTERLAYER/pair_kolmogorov_crespi_full.cpp b/src/INTERLAYER/pair_kolmogorov_crespi_full.cpp
index b2eba787b1..b497ae3568 100644
--- a/src/INTERLAYER/pair_kolmogorov_crespi_full.cpp
+++ b/src/INTERLAYER/pair_kolmogorov_crespi_full.cpp
@@ -12,7 +12,7 @@
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-   Contributing author: Wengen Ouyang (Tel Aviv University)
+   Contributing author: Wengen Ouyang (Wuhan University)
    e-mail: w.g.ouyang at gmail dot com
    based on previous versions by Jaap Kroes
 
diff --git a/src/MANYBODY/pair_tersoff.cpp b/src/MANYBODY/pair_tersoff.cpp
index f38ba00861..c7c45bc865 100644
--- a/src/MANYBODY/pair_tersoff.cpp
+++ b/src/MANYBODY/pair_tersoff.cpp
@@ -14,7 +14,7 @@
 
 /* ----------------------------------------------------------------------
    Contributing author: Aidan Thompson (SNL) - original Tersoff implementation
-                        Wengen Ouyang (TAU)  - Shift addition
+                        Wengen Ouyang (WHU)  - Shift addition
 ------------------------------------------------------------------------- */
 
 #include "pair_tersoff.h"

From 0ef0419a98adb1d804c17efc0c3d78cb2d549275 Mon Sep 17 00:00:00 2001
From: oywg11 <w.g.ouyang@gmail.com>
Date: Tue, 6 Jun 2023 21:45:51 +0800
Subject: [PATCH 27/35] rename function names in opt version

---
 src/OPT/pair_aip_water_2dm_opt.cpp    |  2 +-
 src/OPT/pair_ilp_graphene_hbn_opt.cpp | 51 +++++++++++++++++----------
 src/OPT/pair_ilp_graphene_hbn_opt.h   |  2 +-
 src/OPT/pair_ilp_tmd_opt.cpp          |  2 +-
 4 files changed, 35 insertions(+), 22 deletions(-)

diff --git a/src/OPT/pair_aip_water_2dm_opt.cpp b/src/OPT/pair_aip_water_2dm_opt.cpp
index 17e981e479..3aba5b9dbd 100644
--- a/src/OPT/pair_aip_water_2dm_opt.cpp
+++ b/src/OPT/pair_aip_water_2dm_opt.cpp
@@ -23,7 +23,7 @@
      e-mail: qdgaoping at gmail dot com
 
    Optimizations are described in:
-     Gao, Ping and Duan, Xiaohui, et al:
+     Gao, Ping and Duan, Xiaohui, et al.:
        LMFF: Efficient and Scalable Layered Materials Force Field on Heterogeneous Many-Core Processors
      DOI: 10.1145/3458817.3476137
 
diff --git a/src/OPT/pair_ilp_graphene_hbn_opt.cpp b/src/OPT/pair_ilp_graphene_hbn_opt.cpp
index b2abcec7be..5bf21e5c24 100644
--- a/src/OPT/pair_ilp_graphene_hbn_opt.cpp
+++ b/src/OPT/pair_ilp_graphene_hbn_opt.cpp
@@ -11,12 +11,24 @@
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-   Optimization author1: Ping Gao (National Supercomputing Center in Wuxi, China)
-   e-mail: qdgaoping at gmail dot com
-   Optimization author2: Xiaohui Duan (National Supercomputing Center in Wuxi, China)
-   e-mail: sunrise_duan at 126 dot com
+   This is an optimized version of ilp/graphene/hbn based on the contribution of:
+     author: Wengen Ouyang (Wuhan University)
+     e-mail: w.g.ouyang at gmail dot com
 
-   Provides some bugfixes and performance optimizations in this potential.
+   Optimizations are done by:
+     author1: Ping Gao (National Supercomputing Center in Wuxi, China)
+     e-mail: qdgaoping at gmail dot com
+
+     author2: Xiaohui Duan (National Supercomputing Center in Wuxi, China)
+     e-mail: sunrise_duan at 126 dot com
+
+   Optimizations are described in:
+     Gao, Ping and Duan, Xiaohui, et al.:
+       LMFF: Efficient and Scalable Layered Materials Force Field on Heterogeneous Many-Core Processors
+     DOI: 10.1145/3458817.3476137
+
+   Potential is described by:
+     [Ouyang et al., J. Chem. Theory Comput. 16(1), 666-676 (2020)]
 */
 
 #include "pair_ilp_graphene_hbn_opt.h"
@@ -169,33 +181,33 @@ void PairILPGrapheneHBNOpt::compute(int eflag, int vflag)
         }
       }
     }
-  } else if (variant == AIP_WATER_2DM) {
+  } else if (variant == ILP_WATER_2DM) {
     if (eflag_global || eflag_atom) {
       if (vflag_either) {
         if (tap_flag) {
-          eval<6, 1, 1, 1, AIP_WATER_2DM>();
+          eval<6, 1, 1, 1, ILP_WATER_2DM>();
         } else {
-          eval<6, 1, 1, 0, AIP_WATER_2DM>();
+          eval<6, 1, 1, 0, ILP_WATER_2DM>();
         }
       } else {
         if (tap_flag) {
-          eval<6, 1, 0, 1, AIP_WATER_2DM>();
+          eval<6, 1, 0, 1, ILP_WATER_2DM>();
         } else {
-          eval<6, 1, 0, 0, AIP_WATER_2DM>();
+          eval<6, 1, 0, 0, ILP_WATER_2DM>();
         }
       }
     } else {
       if (vflag_either) {
         if (tap_flag) {
-          eval<6, 0, 1, 1, AIP_WATER_2DM>();
+          eval<6, 0, 1, 1, ILP_WATER_2DM>();
         } else {
-          eval<6, 0, 1, 0, AIP_WATER_2DM>();
+          eval<6, 0, 1, 0, ILP_WATER_2DM>();
         }
       } else {
         if (tap_flag) {
-          eval<6, 0, 0, 1, AIP_WATER_2DM>();
+          eval<6, 0, 0, 1, ILP_WATER_2DM>();
         } else {
-          eval<6, 0, 0, 0, AIP_WATER_2DM>();
+          eval<6, 0, 0, 0, ILP_WATER_2DM>();
         }
       }
     }
@@ -286,7 +298,7 @@ void PairILPGrapheneHBNOpt::eval()
       rsq = delx * delx + dely * dely + delz * delz;
 
       if (rsq != 0 && rsq < cutILPsq[itype_map][jtype]) {
-        if ((VARIANT == ILP_TMD || VARIANT == AIP_WATER_2DM) && special_type[itype] == TMD_METAL && itype != type[j]) continue;
+        if ((VARIANT == ILP_TMD || VARIANT == ILP_WATER_2DM) && special_type[itype] == TMD_METAL && itype != type[j]) continue;
         if (ILP_nneigh >= MAX_NNEIGH) {
           error->one(FLERR, "There are too many neighbors for calculating normals");
         }
@@ -301,7 +313,7 @@ void PairILPGrapheneHBNOpt::eval()
 
     double norm[3], dnormdxi[3][3], dnormdxk[MAX_NNEIGH][3][3];
 
-    calc_normal<MAX_NNEIGH>(i, itype, ILP_neigh, ILP_nneigh, norm, dnormdxi, dnormdxk);
+    calc_atom_normal<MAX_NNEIGH>(i, itype, ILP_neigh, ILP_nneigh, norm, dnormdxi, dnormdxk);
 
     for (jj = 0; jj < jnum_inter; jj++) {
       j = jlist_inter[jj];
@@ -471,6 +483,7 @@ inline void deriv_hat(double dnhatdn[3][3], double *n, double rnnorm, double fac
   dnhatdn[0][2] = -n[0]*n[2]*cfactor;
   dnhatdn[1][2] = -n[1]*n[2]*cfactor;
   dnhatdn[2][2] = (n[0]*n[0]+n[1]*n[1])*cfactor;
+
 }
 inline double normalize_factor(double *n)
 {
@@ -485,7 +498,7 @@ inline double normalize_factor(double *n)
   Yet another normal calculation method for simpiler code.
  */
 template <int MAX_NNEIGH>
-void PairILPGrapheneHBNOpt::calc_normal(int i, int itype, int *ILP_neigh, int nneigh, double *n,
+void PairILPGrapheneHBNOpt::calc_atom_normal(int i, int itype, int *ILP_neigh, int nneigh, double *n,
                                         double (*dnormdri)[3], double (*dnormdrk)[3][3])
 {
   double **x = atom->x;
@@ -519,8 +532,8 @@ void PairILPGrapheneHBNOpt::calc_normal(int i, int itype, int *ILP_neigh, int nn
     vet[jj][2] = x[j][2] - x[i][2];
   }
 
-  //specialize for AIP_WATER_2DM for hydrogen has special normal vector rule
-  if (variant == AIP_WATER_2DM && special_type[itype] == WATER) {
+  //specialize for ILP_WATER_2DM for hydrogen has special normal vector rule
+  if (variant == ILP_WATER_2DM && special_type[itype] == WATER) {
     if (nneigh == 1){
       n[0] = vet[0][0];
       n[1] = vet[0][1];
diff --git a/src/OPT/pair_ilp_graphene_hbn_opt.h b/src/OPT/pair_ilp_graphene_hbn_opt.h
index 41d2178092..01b66bb2fa 100644
--- a/src/OPT/pair_ilp_graphene_hbn_opt.h
+++ b/src/OPT/pair_ilp_graphene_hbn_opt.h
@@ -35,7 +35,7 @@ class PairILPGrapheneHBNOpt : virtual public PairILPGrapheneHBN {
  protected:
   void update_internal_list();
   template <int MAX_NNEIGH>
-  void calc_normal(int i, int itype, int *ILP_neigh, int nneigh, double *normal, double (*dnormdri)[3],
+  void calc_atom_normal(int i, int itype, int *ILP_neigh, int nneigh, double *normal, double (*dnormdri)[3],
                    double (*dnormdrk)[3][3]);
   template <int MAX_NNEIGH, int EFLAG, int VFLAG_EITHER, int TAP_FLAG, int VARIANT = ILP_GrhBN>
   void eval();
diff --git a/src/OPT/pair_ilp_tmd_opt.cpp b/src/OPT/pair_ilp_tmd_opt.cpp
index 834f2a0c9f..3fa95b7e10 100644
--- a/src/OPT/pair_ilp_tmd_opt.cpp
+++ b/src/OPT/pair_ilp_tmd_opt.cpp
@@ -23,7 +23,7 @@
      e-mail: qdgaoping at gmail dot com
 
    Optimizations are described in:
-     Gao, Ping and Duan, Xiaohui, et al:
+     Gao, Ping and Duan, Xiaohui, et al.:
        LMFF: Efficient and Scalable Layered Materials Force Field on Heterogeneous Many-Core Processors
      DOI: 10.1145/3458817.3476137
 

From f85474c9ecc64532c5197b96ba0d38c80547a729 Mon Sep 17 00:00:00 2001
From: oywg11 <w.g.ouyang@gmail.com>
Date: Tue, 6 Jun 2023 22:03:33 +0800
Subject: [PATCH 28/35] fix a typo

---
 src/OPT/pair_aip_water_2dm_opt.h      |  1 -
 src/OPT/pair_ilp_graphene_hbn_opt.cpp | 48 +++++++++++++--------------
 2 files changed, 23 insertions(+), 26 deletions(-)

diff --git a/src/OPT/pair_aip_water_2dm_opt.h b/src/OPT/pair_aip_water_2dm_opt.h
index 46280c2b82..50b5043360 100644
--- a/src/OPT/pair_aip_water_2dm_opt.h
+++ b/src/OPT/pair_aip_water_2dm_opt.h
@@ -36,4 +36,3 @@ class PairAIPWATER2DMOpt : public PairAIPWATER2DM, public PairILPGrapheneHBNOpt
 }    // namespace LAMMPS_NS
 #endif
 #endif
-
diff --git a/src/OPT/pair_ilp_graphene_hbn_opt.cpp b/src/OPT/pair_ilp_graphene_hbn_opt.cpp
index 5bf21e5c24..5cb896223e 100644
--- a/src/OPT/pair_ilp_graphene_hbn_opt.cpp
+++ b/src/OPT/pair_ilp_graphene_hbn_opt.cpp
@@ -11,31 +11,30 @@
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-   This is an optimized version of ilp/graphene/hbn based on the contribution of:
-     author: Wengen Ouyang (Wuhan University)
-     e-mail: w.g.ouyang at gmail dot com
+   This is an optimized version of ilp/graphene/hbn based on the contirubtion of:
+   author: Wengen Ouyang (Wuhan University, China)
+   e-mail: w.g.ouyang at gmail dot com
 
    Optimizations are done by:
-     author1: Ping Gao (National Supercomputing Center in Wuxi, China)
-     e-mail: qdgaoping at gmail dot com
+   author1: Ping Gao (National Supercomputing Center in Wuxi, China) implements the base ILP potential.
+   e-mail: qdgaoping at gmail dot com
 
-     author2: Xiaohui Duan (National Supercomputing Center in Wuxi, China)
-     e-mail: sunrise_duan at 126 dot com
+   author2: Xiaohui Duan (Shandong University, China) adjusts the framework to adopt SAIP, TMD, WATER2DM, etc.
+   e-mail: sunrise_duan at 126 dot com
 
    Optimizations are described in:
-     Gao, Ping and Duan, Xiaohui, et al.:
-       LMFF: Efficient and Scalable Layered Materials Force Field on Heterogeneous Many-Core Processors
-     DOI: 10.1145/3458817.3476137
+   Gao, Ping and Duan, Xiaohui, et al:
+   LMFF: Efficient and Scalable Layered Materials Force Field on Heterogeneous Many-Core Processors
+   DOI: 10.1145/3458817.3476137
 
    Potential is described by:
-     [Ouyang et al., J. Chem. Theory Comput. 16(1), 666-676 (2020)]
+   [Ouyang et al., J. Chem. Theory Comput. 16(1), 666-676 (2020)]
 */
 
 #include "pair_ilp_graphene_hbn_opt.h"
 
 #include "atom.h"
 #include "citeme.h"
-#include "comm.h"
 #include "error.h"
 #include "force.h"
 #include "interlayer_taper.h"
@@ -181,33 +180,33 @@ void PairILPGrapheneHBNOpt::compute(int eflag, int vflag)
         }
       }
     }
-  } else if (variant == ILP_WATER_2DM) {
+  } else if (variant == AIP_WATER_2DM) {
     if (eflag_global || eflag_atom) {
       if (vflag_either) {
         if (tap_flag) {
-          eval<6, 1, 1, 1, ILP_WATER_2DM>();
+          eval<6, 1, 1, 1, AIP_WATER_2DM>();
         } else {
-          eval<6, 1, 1, 0, ILP_WATER_2DM>();
+          eval<6, 1, 1, 0, AIP_WATER_2DM>();
         }
       } else {
         if (tap_flag) {
-          eval<6, 1, 0, 1, ILP_WATER_2DM>();
+          eval<6, 1, 0, 1, AIP_WATER_2DM>();
         } else {
-          eval<6, 1, 0, 0, ILP_WATER_2DM>();
+          eval<6, 1, 0, 0, AIP_WATER_2DM>();
         }
       }
     } else {
       if (vflag_either) {
         if (tap_flag) {
-          eval<6, 0, 1, 1, ILP_WATER_2DM>();
+          eval<6, 0, 1, 1, AIP_WATER_2DM>();
         } else {
-          eval<6, 0, 1, 0, ILP_WATER_2DM>();
+          eval<6, 0, 1, 0, AIP_WATER_2DM>();
         }
       } else {
         if (tap_flag) {
-          eval<6, 0, 0, 1, ILP_WATER_2DM>();
+          eval<6, 0, 0, 1, AIP_WATER_2DM>();
         } else {
-          eval<6, 0, 0, 0, ILP_WATER_2DM>();
+          eval<6, 0, 0, 0, AIP_WATER_2DM>();
         }
       }
     }
@@ -298,7 +297,7 @@ void PairILPGrapheneHBNOpt::eval()
       rsq = delx * delx + dely * dely + delz * delz;
 
       if (rsq != 0 && rsq < cutILPsq[itype_map][jtype]) {
-        if ((VARIANT == ILP_TMD || VARIANT == ILP_WATER_2DM) && special_type[itype] == TMD_METAL && itype != type[j]) continue;
+        if ((VARIANT == ILP_TMD || VARIANT == AIP_WATER_2DM) && special_type[itype] == TMD_METAL && itype != type[j]) continue;
         if (ILP_nneigh >= MAX_NNEIGH) {
           error->one(FLERR, "There are too many neighbors for calculating normals");
         }
@@ -483,7 +482,6 @@ inline void deriv_hat(double dnhatdn[3][3], double *n, double rnnorm, double fac
   dnhatdn[0][2] = -n[0]*n[2]*cfactor;
   dnhatdn[1][2] = -n[1]*n[2]*cfactor;
   dnhatdn[2][2] = (n[0]*n[0]+n[1]*n[1])*cfactor;
-
 }
 inline double normalize_factor(double *n)
 {
@@ -532,8 +530,8 @@ void PairILPGrapheneHBNOpt::calc_atom_normal(int i, int itype, int *ILP_neigh, i
     vet[jj][2] = x[j][2] - x[i][2];
   }
 
-  //specialize for ILP_WATER_2DM for hydrogen has special normal vector rule
-  if (variant == ILP_WATER_2DM && special_type[itype] == WATER) {
+  //specialize for AIP_WATER_2DM for hydrogen has special normal vector rule
+  if (variant == AIP_WATER_2DM && special_type[itype] == WATER) {
     if (nneigh == 1){
       n[0] = vet[0][0];
       n[1] = vet[0][1];

From 51b45d683071f1985d59a9a25b1ebc8f29739017 Mon Sep 17 00:00:00 2001
From: oywg11 <w.g.ouyang@gmail.com>
Date: Tue, 6 Jun 2023 22:16:41 +0800
Subject: [PATCH 29/35] fix small format issues

---
 src/INTERLAYER/pair_ilp_graphene_hbn.cpp | 2 --
 src/INTERLAYER/pair_ilp_tmd.cpp          | 2 +-
 src/INTERLAYER/pair_saip_metal.cpp       | 2 +-
 3 files changed, 2 insertions(+), 4 deletions(-)

diff --git a/src/INTERLAYER/pair_ilp_graphene_hbn.cpp b/src/INTERLAYER/pair_ilp_graphene_hbn.cpp
index eb37b39864..69896d7c0b 100644
--- a/src/INTERLAYER/pair_ilp_graphene_hbn.cpp
+++ b/src/INTERLAYER/pair_ilp_graphene_hbn.cpp
@@ -16,8 +16,6 @@
 
    This is a full version of the potential described in
    [Ouyang et al., J. Chem. Theory Comput. 16(1), 666-676 (2020)]
-   The definition of normals are the same as that in
-   [Kolmogorov & Crespi, Phys. Rev. B 71, 235415 (2005)]
 ------------------------------------------------------------------------- */
 
 #include "pair_ilp_graphene_hbn.h"
diff --git a/src/INTERLAYER/pair_ilp_tmd.cpp b/src/INTERLAYER/pair_ilp_tmd.cpp
index f0d618687a..f29ee34180 100644
--- a/src/INTERLAYER/pair_ilp_tmd.cpp
+++ b/src/INTERLAYER/pair_ilp_tmd.cpp
@@ -15,7 +15,7 @@
    e-mail: w.g.ouyang at gmail dot com
 
    This is a full version of the potential described in
-   [Ouyang et al, J. Chem. Theory Comput. 17, 7237 (2021).]
+   [Ouyang et al., J. Chem. Theory Comput. 17, 7237 (2021).]
 ------------------------------------------------------------------------- */
 
 #include "pair_ilp_tmd.h"
diff --git a/src/INTERLAYER/pair_saip_metal.cpp b/src/INTERLAYER/pair_saip_metal.cpp
index 05fbfbf7f4..bd327391a4 100644
--- a/src/INTERLAYER/pair_saip_metal.cpp
+++ b/src/INTERLAYER/pair_saip_metal.cpp
@@ -15,7 +15,7 @@
    e-mail: w.g.ouyang at gmail dot com
 
    This is a full version of the potential described in
-   [Ouyang et al, J. Chem. Theory Comput. 17, 7215-7223 (2021)]
+   [Ouyang et al., J. Chem. Theory Comput. 17, 7215-7223 (2021)]
 ------------------------------------------------------------------------- */
 
 #include "pair_saip_metal.h"

From c4d49324b52f708d9e0d8fc6ef123cee84f68845 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 6 Jun 2023 16:08:50 -0400
Subject: [PATCH 30/35] various documentation updates

- spelling fixes
- formatting conventions
- grammar fixes and clarifications
- full integration into manual build procedure
---
 doc/src/Commands_pair.rst                   |  1 +
 doc/src/pair_aip_water_2dm.rst              | 64 +++++++++++----------
 doc/src/pair_style.rst                      |  1 +
 doc/utils/sphinx-config/false_positives.txt |  3 +
 4 files changed, 39 insertions(+), 30 deletions(-)

diff --git a/doc/src/Commands_pair.rst b/doc/src/Commands_pair.rst
index 5f79015aaf..87d3129880 100644
--- a/doc/src/Commands_pair.rst
+++ b/doc/src/Commands_pair.rst
@@ -37,6 +37,7 @@ OPT.
    *
    * :doc:`adp (ko) <pair_adp>`
    * :doc:`agni (o) <pair_agni>`
+   * :doc:`aip/water/2dm (o) <pair_aip_water_2dm>`
    * :doc:`airebo (io) <pair_airebo>`
    * :doc:`airebo/morse (io) <pair_airebo>`
    * :doc:`amoeba (g) <pair_amoeba>`
diff --git a/doc/src/pair_aip_water_2dm.rst b/doc/src/pair_aip_water_2dm.rst
index 3ae63e1e45..5218db9c37 100644
--- a/doc/src/pair_aip_water_2dm.rst
+++ b/doc/src/pair_aip_water_2dm.rst
@@ -35,8 +35,8 @@ Description
 
 .. versionadded:: xxxx2023
 
-The *aip/water/2dm* style computes the anisotropic interfacial
-potential (AIP) potential for interfaces of water with two-dimensinal (2D)
+The *aip/water/2dm* style computes the anisotropic interfacial potential
+(AIP) potential for interfaces of water with two-dimensional (2D)
 materials as described in :ref:`(Feng) <Feng>`.
 
 .. math::
@@ -56,41 +56,45 @@ materials as described in :ref:`(Feng) <Feng>`.
 
 Where :math:`\mathrm{Tap}(r_{ij})` is the taper function which provides
 a continuous cutoff (up to third derivative) for interatomic separations
-larger than :math:`r_c` :doc:`pair_style ilp_graphene_hbn <pair_ilp_graphene_hbn>`.
+larger than :math:`r_c` :doc:`pair_style ilp_graphene_hbn
+<pair_ilp_graphene_hbn>`.
 
 It is important to include all the pairs to build the neighbor list for
 calculating the normals.
 
 .. note::
 
-   Since each water molecule contains one oxygen atom and two hydrogen atoms,
-   a new definition is proposed (see In :ref:`(Feng) <Feng>`),the atomic
-   normal vectors of hydrogen atoms are assumed to lie along the corresponding
-   oxygen-hydrogen bonds and the normal vector of the central oxygen atom
-   is defined as their average.
+   Since each water molecule contains one oxygen atom and two hydrogen
+   atoms, a new definition is proposed (see In :ref:`(Feng) <Feng>`),the
+   atomic normal vectors of hydrogen atoms are assumed to lie along the
+   corresponding oxygen-hydrogen bonds and the normal vector of the
+   central oxygen atom is defined as their average.
 
-The parameter file (e.g. COH.aip.water.2dm), is intended for use with *metal*
-:doc:`units <units>`, 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.
+The provided parameter file, ``COH.aip.water.2dm``, is intended for use
+with *metal* :doc:`units <units>`, 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. COH.aip.water.2dm),
-   are fitted with taper function by setting the cutoff equal to 16.0
-   Angstrom.  Using different cutoff or taper function should be careful.
-   These parameters provide a good description in both short- and long-range
-   interaction regimes. This feature is essential for simulations in high pressure
-   regime (i.e., the interlayer distance is smaller than the equilibrium
-   distance).
+   The parameters presented in the provided parameter file,
+   ``COH.aip.water.2dm``, are fitted with the taper function enabled by
+   setting the cutoff equal to 16.0 Angstrom.  Using a different cutoff
+   or taper function setting should be carefully checked as they can
+   lead to significant errors.  These parameters provide a good
+   description in both short- and long-range interaction regimes.  This
+   feature is essential for simulations in high pressure regime (i.e.,
+   the interlayer distance is smaller than the equilibrium distance).
 
-This potential must be used in combination with hybrid/overlay.
-Other interactions can be set to zero using pair_style *none*\ .
+This potential must be used in combination with hybrid/overlay.  Other
+interactions can be set to zero using :doc:`pair_coeff settings
+<pair_coeff>` with the pair style set to *none*\ .
 
 This pair style tallies a breakdown of the total interlayer potential
-energy into sub-categories, which can be accessed via the :doc:`compute pair <compute_pair>` command as a vector of values of length 2.
-The 2 values correspond to the following sub-categories:
+energy into sub-categories, which can be accessed via the :doc:`compute
+pair <compute_pair>` command as a vector of values of length 2.  The 2
+values correspond to the following sub-categories:
 
 1. *E_vdW* = vdW (attractive) energy
 2. *E_Rep* = Repulsive energy
@@ -132,11 +136,11 @@ if LAMMPS was built with that package.  See the :doc:`Build package
 This pair style requires the newton setting to be *on* for pair
 interactions.
 
-The COH.aip.water.2dm 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
-COH.aip.water.2dm potential file with coefficients listed in the appropriate
-units, if your simulation does not use *metal* units.
+The ``COH.aip.water.2dm`` potential file provided with LAMMPS is
+parameterized for *metal* units.  You can use this pair style with any
+LAMMPS units, but you would need to create your own potential file with
+parameters in the appropriate units, if your simulation does not use
+*metal* units.
 
 Related commands
 """"""""""""""""
@@ -158,8 +162,8 @@ Default
 
 tap_flag = 1
 
-
 ----------
 
 .. _Feng:
+
 **(Feng)** Z. Feng and W. Ouyang et al., J. Phys. Chem. C. 127, 8704-8713 (2023).
diff --git a/doc/src/pair_style.rst b/doc/src/pair_style.rst
index 441313b0b8..494a26aacf 100644
--- a/doc/src/pair_style.rst
+++ b/doc/src/pair_style.rst
@@ -114,6 +114,7 @@ accelerated styles exist.
 
 * :doc:`adp <pair_adp>` - angular dependent potential (ADP) of Mishin
 * :doc:`agni <pair_agni>` - AGNI machine-learning potential
+* :doc:`aip/water/2dm <pair_aip_water_2dm>` - anisotropic interfacial potential for water in 2d geometries
 * :doc:`airebo <pair_airebo>` - AIREBO potential of Stuart
 * :doc:`airebo/morse <pair_airebo>` - AIREBO with Morse instead of LJ
 * :doc:`amoeba <pair_amoeba>` -
diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt
index d2d15633af..ad2a255447 100644
--- a/doc/utils/sphinx-config/false_positives.txt
+++ b/doc/utils/sphinx-config/false_positives.txt
@@ -55,6 +55,7 @@ Ai
 Aidan
 aij
 aimd
+aip
 airebo
 Aj
 ajaramil
@@ -528,6 +529,7 @@ collisional
 Columic
 colvars
 Colvars
+COH
 COLVARS
 comID
 Commun
@@ -1090,6 +1092,7 @@ Fellinger
 femtosecond
 femtoseconds
 fene
+Feng
 Fennell
 fep
 FEP

From eafabf0fb1d0818b675953a7e5a56f044044491b Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 6 Jun 2023 16:10:11 -0400
Subject: [PATCH 31/35] update .gitignore

---
 src/.gitignore | 4 ++++
 1 file changed, 4 insertions(+)

diff --git a/src/.gitignore b/src/.gitignore
index 204eec5e0b..2db7bb4663 100644
--- a/src/.gitignore
+++ b/src/.gitignore
@@ -1058,6 +1058,10 @@
 /pair_adp.h
 /pair_agni.cpp
 /pair_agni.h
+/pair_aip_water_2dm.cpp
+/pair_aip_water_2dm.h
+/pair_aip_water_2dm_opt.cpp
+/pair_aip_water_2dm_opt.h
 /pair_airebo.cpp
 /pair_airebo.h
 /pair_airebo_morse.cpp

From e954d8f0507bc31869f083777e412e5b1ed1aaed Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 6 Jun 2023 16:11:03 -0400
Subject: [PATCH 32/35] correctly indicate OPT package version of pair style

---
 doc/src/Commands_pair.rst | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/doc/src/Commands_pair.rst b/doc/src/Commands_pair.rst
index 87d3129880..c45a1d778c 100644
--- a/doc/src/Commands_pair.rst
+++ b/doc/src/Commands_pair.rst
@@ -37,7 +37,7 @@ OPT.
    *
    * :doc:`adp (ko) <pair_adp>`
    * :doc:`agni (o) <pair_agni>`
-   * :doc:`aip/water/2dm (o) <pair_aip_water_2dm>`
+   * :doc:`aip/water/2dm (t) <pair_aip_water_2dm>`
    * :doc:`airebo (io) <pair_airebo>`
    * :doc:`airebo/morse (io) <pair_airebo>`
    * :doc:`amoeba (g) <pair_amoeba>`

From bd3e7882e64c50b50a6cee1f3b1c98fdc461eb04 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 7 Jun 2023 06:20:24 -0400
Subject: [PATCH 33/35] remove unused include and related statements

---
 src/INTERLAYER/pair_aip_water_2dm.cpp |  7 -------
 src/INTERLAYER/pair_ilp_tmd.cpp       |  4 ----
 src/OPT/pair_aip_water_2dm_opt.cpp    | 10 ----------
 3 files changed, 21 deletions(-)

diff --git a/src/INTERLAYER/pair_aip_water_2dm.cpp b/src/INTERLAYER/pair_aip_water_2dm.cpp
index f2d68f448b..6e2bf7228d 100644
--- a/src/INTERLAYER/pair_aip_water_2dm.cpp
+++ b/src/INTERLAYER/pair_aip_water_2dm.cpp
@@ -20,21 +20,14 @@
 
 #include "pair_aip_water_2dm.h"
 
-#include "atom.h"
 #include "citeme.h"
 #include "error.h"
 #include "force.h"
-#include "interlayer_taper.h"
-#include "memory.h"
-#include "my_page.h"
-#include "neigh_list.h"
-#include "neigh_request.h"
 
 #include <cmath>
 #include <cstring>
 
 using namespace LAMMPS_NS;
-using namespace InterLayer;
 
 #define MAXLINE 1024
 #define DELTA 4
diff --git a/src/INTERLAYER/pair_ilp_tmd.cpp b/src/INTERLAYER/pair_ilp_tmd.cpp
index f29ee34180..fd3a2f8c6f 100644
--- a/src/INTERLAYER/pair_ilp_tmd.cpp
+++ b/src/INTERLAYER/pair_ilp_tmd.cpp
@@ -35,10 +35,6 @@
 using namespace LAMMPS_NS;
 using namespace InterLayer;
 
-#define MAXLINE 1024
-#define DELTA 4
-#define PGDELTA 1
-
 static const char cite_ilp_tmd[] =
     "ilp/tmd potential doi:10.1021/acs.jctc.1c00782\n"
     "@Article{Ouyang2021\n"
diff --git a/src/OPT/pair_aip_water_2dm_opt.cpp b/src/OPT/pair_aip_water_2dm_opt.cpp
index 3aba5b9dbd..47c8c395db 100644
--- a/src/OPT/pair_aip_water_2dm_opt.cpp
+++ b/src/OPT/pair_aip_water_2dm_opt.cpp
@@ -33,21 +33,11 @@
 #include "pair_aip_water_2dm_opt.h"
 
 #include "atom.h"
-#include "citeme.h"
-#include "comm.h"
-#include "error.h"
-#include "force.h"
-#include "interlayer_taper.h"
 #include "memory.h"
-#include "neigh_list.h"
-#include "neigh_request.h"
-#include "neighbor.h"
 
-#include <cmath>
 #include <cstring>
 
 using namespace LAMMPS_NS;
-using namespace InterLayer;
 
 PairAIPWATER2DMOpt::PairAIPWATER2DMOpt(LAMMPS *lmp) :
   PairILPGrapheneHBN(lmp), PairILPTMD(lmp), PairAIPWATER2DM(lmp), PairILPGrapheneHBNOpt(lmp)

From 37d894db51074724b20ff1e6befe8c4f7099320f Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 7 Jun 2023 06:30:07 -0400
Subject: [PATCH 34/35] update/clarify docs

---
 doc/src/pair_aip_water_2dm.rst | 24 +++++++++++-------------
 1 file changed, 11 insertions(+), 13 deletions(-)

diff --git a/doc/src/pair_aip_water_2dm.rst b/doc/src/pair_aip_water_2dm.rst
index 5218db9c37..f57e4b33fb 100644
--- a/doc/src/pair_aip_water_2dm.rst
+++ b/doc/src/pair_aip_water_2dm.rst
@@ -59,22 +59,20 @@ a continuous cutoff (up to third derivative) for interatomic separations
 larger than :math:`r_c` :doc:`pair_style ilp_graphene_hbn
 <pair_ilp_graphene_hbn>`.
 
-It is important to include all the pairs to build the neighbor list for
-calculating the normals.
-
 .. note::
 
-   Since each water molecule contains one oxygen atom and two hydrogen
-   atoms, a new definition is proposed (see In :ref:`(Feng) <Feng>`),the
-   atomic normal vectors of hydrogen atoms are assumed to lie along the
-   corresponding oxygen-hydrogen bonds and the normal vector of the
-   central oxygen atom is defined as their average.
+   This pair style uses the atomic normal vector definition from
+   :ref:`(Feng) <Feng>`), where the atomic normal vectors of the
+   hydrogen atoms are assumed to lie along the corresponding
+   oxygen-hydrogen bonds and the normal vector of the central oxygen
+   atom is defined as their average.
 
 The provided parameter file, ``COH.aip.water.2dm``, is intended for use
 with *metal* :doc:`units <units>`, 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.
+designed to facilitate scaling of energies; *rcut* is the cutoff for an
+internal, short distance neighbor list that is generated for speeding up
+the calculation of the normals for all atom pairs.
 
 .. note::
 
@@ -83,9 +81,9 @@ the neighbor list for calculating the normals for each atom pair.
    setting the cutoff equal to 16.0 Angstrom.  Using a different cutoff
    or taper function setting should be carefully checked as they can
    lead to significant errors.  These parameters provide a good
-   description in both short- and long-range interaction regimes.  This
-   feature is essential for simulations in high pressure regime (i.e.,
-   the interlayer distance is smaller than the equilibrium distance).
+   description in both short- and long-range interaction regimes. This
+   is essential for simulations in high pressure regime (i.e., the
+   interlayer distance is smaller than the equilibrium distance).
 
 This potential must be used in combination with hybrid/overlay.  Other
 interactions can be set to zero using :doc:`pair_coeff settings

From 57f166670f08fe7a683306172ca4d5527e6564cb Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 7 Jun 2023 06:38:52 -0400
Subject: [PATCH 35/35] fix versionadded macro so it is detected when actual
 version is added

---
 doc/src/pair_aip_water_2dm.rst | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/doc/src/pair_aip_water_2dm.rst b/doc/src/pair_aip_water_2dm.rst
index f57e4b33fb..532ee8f8f6 100644
--- a/doc/src/pair_aip_water_2dm.rst
+++ b/doc/src/pair_aip_water_2dm.rst
@@ -33,7 +33,7 @@ Examples
 Description
 """""""""""
 
-.. versionadded:: xxxx2023
+.. versionadded:: TBD
 
 The *aip/water/2dm* style computes the anisotropic interfacial potential
 (AIP) potential for interfaces of water with two-dimensional (2D)