From 71ee2ecaa1e023ce358d6fa06f0f8c748dde7867 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 9 Nov 2016 14:52:39 -0500
Subject: [PATCH] integrate pair style tersoff/mod/c contributed by Ganga P
Purja Pun (GMU)
This includes docs, added testing and inclusion of USER-OMP support.
---
doc/src/Eqs/pair_tersoff_mod_c.jpg | Bin 0 -> 4202 bytes
doc/src/Eqs/pair_tersoff_mod_c.tex | 10 +
doc/src/pair_tersoff_mod.txt | 38 ++--
examples/threebody/in.threebody | 32 +++
src/MANYBODY/pair_tersoff.h | 1 +
src/MANYBODY/pair_tersoff_mod.h | 2 +-
src/MANYBODY/pair_tersoff_mod_c.cpp | 196 ++++++++++++++++++
src/MANYBODY/pair_tersoff_mod_c.h | 66 +++++++
src/USER-OMP/pair_tersoff_mod_c_omp.cpp | 253 ++++++++++++++++++++++++
src/USER-OMP/pair_tersoff_mod_c_omp.h | 43 ++++
10 files changed, 628 insertions(+), 13 deletions(-)
create mode 100644 doc/src/Eqs/pair_tersoff_mod_c.jpg
create mode 100644 doc/src/Eqs/pair_tersoff_mod_c.tex
create mode 100644 src/MANYBODY/pair_tersoff_mod_c.cpp
create mode 100644 src/MANYBODY/pair_tersoff_mod_c.h
create mode 100644 src/USER-OMP/pair_tersoff_mod_c_omp.cpp
create mode 100644 src/USER-OMP/pair_tersoff_mod_c_omp.h
diff --git a/doc/src/Eqs/pair_tersoff_mod_c.jpg b/doc/src/Eqs/pair_tersoff_mod_c.jpg
new file mode 100644
index 0000000000000000000000000000000000000000..2d2664eb5c880eb9ec358793765a4ef4fd8ebba7
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diff --git a/doc/src/Eqs/pair_tersoff_mod_c.tex b/doc/src/Eqs/pair_tersoff_mod_c.tex
new file mode 100644
index 0000000000..2bfa4ce44a
--- /dev/null
+++ b/doc/src/Eqs/pair_tersoff_mod_c.tex
@@ -0,0 +1,10 @@
+\documentclass[12pt]{article}
+\pagestyle{empty}
+
+\begin{document}
+
+\begin{eqnarray*}
+ V_{ij} & = & f_C(r_{ij}) \left[ f_R(r_{ij}) + b_{ij} f_A(r_{ij} + c_0) \right]
+\end{eqnarray*}
+
+\end{document}
diff --git a/doc/src/pair_tersoff_mod.txt b/doc/src/pair_tersoff_mod.txt
index fe3cd6135d..ad27af63d2 100644
--- a/doc/src/pair_tersoff_mod.txt
+++ b/doc/src/pair_tersoff_mod.txt
@@ -7,32 +7,43 @@
:line
pair_style tersoff/mod command :h3
+pair_style tersoff/mod/c command :h3
pair_style tersoff/mod/gpu command :h3
pair_style tersoff/mod/kk command :h3
pair_style tersoff/mod/omp command :h3
+pair_style tersoff/mod/c/omp command :h3
[Syntax:]
pair_style tersoff/mod :pre
+pair_style tersoff/mod/c :pre
+
[Examples:]
pair_style tersoff/mod
pair_coeff * * Si.tersoff.mod Si Si :pre
+pair_style tersoff/mod/c
+pair_coeff * * Si.tersoff.modc Si Si :pre
+
[Description:]
-The {tersoff/mod} style computes a bond-order type interatomic
-potential "(Kumagai)"_#Kumagai based on a 3-body Tersoff potential
-"(Tersoff_1)"_#Tersoff_1, "(Tersoff_2)"_#Tersoff_2 with modified
-cutoff function and angular-dependent term, giving the energy E of a
-system of atoms as
+The {tersoff/mod} and {tersoff/mod/c} styles computes a bond-order type
+interatomic potential "(Kumagai)"_#Kumagai based on a 3-body Tersoff
+potential "(Tersoff_1)"_#Tersoff_1, "(Tersoff_2)"_#Tersoff_2 with
+modified cutoff function and angular-dependent term, giving the energy
+E of a system of atoms as
:c,image(Eqs/pair_tersoff_mod.jpg)
where f_R is a two-body term and f_A includes three-body interactions.
The summations in the formula are over all neighbors J and K of atom I
within a cutoff distance = R + D.
+The {tersoff/mod/c} style differs from {tersoff/mod} only in the
+formulation of the V_ij term, where it contains an additional c0 term.
+:c,image(Eqs/pair_tersoff_mod_c.jpg)
+
The modified cutoff function f_C proposed by "(Murty)"_#Murty and
having a continuous second-order differential is employed. The
@@ -69,10 +80,11 @@ are placeholders for atom types that will be used with other
potentials.
Tersoff/MOD file in the {potentials} directory of the LAMMPS
-distribution have a ".tersoff.mod" suffix. Lines that are not blank
-or comments (starting with #) define parameters for a triplet of
-elements. The parameters in a single entry correspond to coefficients
-in the formula above:
+distribution have a ".tersoff.mod" suffix. Potential files for the
+{tersoff/mod/c} style have the suffix ".tersoff.modc". Lines that are
+not blank or comments (starting with #) define parameters for a triplet
+of elements. The parameters in a single entry correspond to
+coefficients in the formulae above:
element 1 (the center atom in a 3-body interaction)
element 2 (the atom bonded to the center atom)
@@ -93,13 +105,15 @@ c1
c2
c3
c4
-c5 :ul
+c5
+c0 (energy units, tersoff/mod/c only):ul
The n, eta, lambda2, B, lambda1, and A parameters are only used for
two-body interactions. The beta, alpha, c1, c2, c3, c4, c5, h
parameters are only used for three-body interactions. The R and D
-parameters are used for both two-body and three-body interactions. The
-non-annotated parameters are unitless.
+parameters are used for both two-body and three-body interactions.
+The c0 term applies to {tersoff/mod/c} only. The non-annotated
+parameters are unitless.
The Tersoff/MOD potential file must contain entries for all the elements
listed in the pair_coeff command. It can also contain entries for
diff --git a/examples/threebody/in.threebody b/examples/threebody/in.threebody
index 6eff77d6d6..db11bfec4c 100644
--- a/examples/threebody/in.threebody
+++ b/examples/threebody/in.threebody
@@ -114,3 +114,35 @@ neighbor 1.0 bin
neigh_modify every 1 delay 10 check yes
run 100
+# Test Tersoff/Mod model for Si
+
+clear
+read_restart restart.equil
+
+pair_style tersoff/mod
+pair_coeff * * Si.tersoff.mod Si Si Si Si Si Si Si Si
+
+thermo 10
+fix 1 all nvt temp $t $t 0.1
+fix_modify 1 energy yes
+timestep 1.0e-3
+neighbor 1.0 bin
+neigh_modify every 1 delay 10 check yes
+run 100
+
+# Test Tersoff/Mod/C model for Si
+
+clear
+read_restart restart.equil
+
+pair_style tersoff/mod/c
+pair_coeff * * Si.tersoff.modc Si Si Si Si Si Si Si Si
+
+thermo 10
+fix 1 all nvt temp $t $t 0.1
+fix_modify 1 energy yes
+timestep 1.0e-3
+neighbor 1.0 bin
+neigh_modify every 1 delay 10 check yes
+run 100
+
diff --git a/src/MANYBODY/pair_tersoff.h b/src/MANYBODY/pair_tersoff.h
index f44d9f3c5d..83ac73d5b8 100644
--- a/src/MANYBODY/pair_tersoff.h
+++ b/src/MANYBODY/pair_tersoff.h
@@ -49,6 +49,7 @@ class PairTersoff : public Pair {
double ZBLcut,ZBLexpscale;
double c5,ca1,ca4; // added for TersoffMOD
double powern_del;
+ double c0; // added for TersoffMODC
};
Param *params; // parameter set for an I-J-K interaction
diff --git a/src/MANYBODY/pair_tersoff_mod.h b/src/MANYBODY/pair_tersoff_mod.h
index e57d51a4a4..8bc7ed37a8 100644
--- a/src/MANYBODY/pair_tersoff_mod.h
+++ b/src/MANYBODY/pair_tersoff_mod.h
@@ -30,7 +30,7 @@ class PairTersoffMOD : public PairTersoff {
~PairTersoffMOD() {}
protected:
- void read_file(char *);
+ virtual void read_file(char *);
virtual void setup_params();
double zeta(Param *, double, double, double *, double *);
diff --git a/src/MANYBODY/pair_tersoff_mod_c.cpp b/src/MANYBODY/pair_tersoff_mod_c.cpp
new file mode 100644
index 0000000000..712e0482a8
--- /dev/null
+++ b/src/MANYBODY/pair_tersoff_mod_c.cpp
@@ -0,0 +1,196 @@
+/* ----------------------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ Copyright (2003) Sandia Corporation. Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software. This software is distributed under
+ the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+ Contributing author: Ganga P Purja Pun (George Mason University, Fairfax)
+------------------------------------------------------------------------- */
+
+#include <math.h>
+#include <stdio.h>
+#include <stdlib.h>
+#include <string.h>
+#include "pair_tersoff_mod_c.h"
+#include "atom.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "neigh_request.h"
+#include "force.h"
+#include "comm.h"
+#include "memory.h"
+#include "error.h"
+
+#include "math_const.h"
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+
+#define MAXLINE 1024
+#define DELTA 4
+
+/* ---------------------------------------------------------------------- */
+
+void PairTersoffMODC::read_file(char *file)
+{
+ int params_per_line = 21;
+ char **words = new char*[params_per_line+1];
+
+ memory->sfree(params);
+ params = NULL;
+ nparams = maxparam = 0;
+
+ // open file on proc 0
+
+ FILE *fp;
+ if (comm->me == 0) {
+ fp = force->open_potential(file);
+ if (fp == NULL) {
+ char str[128];
+ sprintf(str,"Cannot open Tersoff potential file %s",file);
+ error->one(FLERR,str);
+ }
+ }
+
+ // read each line out of file, skipping blank lines or leading '#'
+ // store line of params if all 3 element tags are in element list
+
+ int n,nwords,ielement,jelement,kelement;
+ char line[MAXLINE],*ptr;
+ int eof = 0;
+
+ while (1) {
+ if (comm->me == 0) {
+ ptr = fgets(line,MAXLINE,fp);
+ if (ptr == NULL) {
+ eof = 1;
+ fclose(fp);
+ } else n = strlen(line) + 1;
+ }
+ MPI_Bcast(&eof,1,MPI_INT,0,world);
+ if (eof) break;
+ MPI_Bcast(&n,1,MPI_INT,0,world);
+ MPI_Bcast(line,n,MPI_CHAR,0,world);
+
+ // strip comment, skip line if blank
+
+ if ((ptr = strchr(line,'#'))) *ptr = '\0';
+ nwords = atom->count_words(line);
+ if (nwords == 0) continue;
+
+ // concatenate additional lines until have params_per_line words
+
+ while (nwords < params_per_line) {
+ n = strlen(line);
+ if (comm->me == 0) {
+ ptr = fgets(&line[n],MAXLINE-n,fp);
+ if (ptr == NULL) {
+ eof = 1;
+ fclose(fp);
+ } else n = strlen(line) + 1;
+ }
+ MPI_Bcast(&eof,1,MPI_INT,0,world);
+ if (eof) break;
+ MPI_Bcast(&n,1,MPI_INT,0,world);
+ MPI_Bcast(line,n,MPI_CHAR,0,world);
+ if ((ptr = strchr(line,'#'))) *ptr = '\0';
+ nwords = atom->count_words(line);
+ }
+
+ if (nwords != params_per_line)
+ error->all(FLERR,"Incorrect format in Tersoff potential file");
+
+ // words = ptrs to all words in line
+
+ nwords = 0;
+ words[nwords++] = strtok(line," \t\n\r\f");
+ while ((words[nwords++] = strtok(NULL," \t\n\r\f"))) continue;
+
+ // ielement,jelement,kelement = 1st args
+ // if all 3 args are in element list, then parse this line
+ // else skip to next line
+
+ for (ielement = 0; ielement < nelements; ielement++)
+ if (strcmp(words[0],elements[ielement]) == 0) break;
+ if (ielement == nelements) continue;
+ for (jelement = 0; jelement < nelements; jelement++)
+ if (strcmp(words[1],elements[jelement]) == 0) break;
+ if (jelement == nelements) continue;
+ for (kelement = 0; kelement < nelements; kelement++)
+ if (strcmp(words[2],elements[kelement]) == 0) break;
+ if (kelement == nelements) continue;
+
+ // load up parameter settings and error check their values
+
+ if (nparams == maxparam) {
+ maxparam += DELTA;
+ params = (Param *) memory->srealloc(params,maxparam*sizeof(Param),
+ "pair:params");
+ }
+
+ params[nparams].ielement = ielement;
+ params[nparams].jelement = jelement;
+ params[nparams].kelement = kelement;
+ params[nparams].powerm = atof(words[3]);
+ params[nparams].lam3 = atof(words[4]);
+ params[nparams].h = atof(words[5]);
+ params[nparams].powern = atof(words[6]);
+ params[nparams].beta = atof(words[7]);
+ params[nparams].lam2 = atof(words[8]);
+ params[nparams].bigb = atof(words[9]);
+ params[nparams].bigr = atof(words[10]);
+ params[nparams].bigd = atof(words[11]);
+ params[nparams].lam1 = atof(words[12]);
+ params[nparams].biga = atof(words[13]);
+ params[nparams].powern_del = atof(words[14]);
+ params[nparams].c1 = atof(words[15]);
+ params[nparams].c2 = atof(words[16]);
+ params[nparams].c3 = atof(words[17]);
+ params[nparams].c4 = atof(words[18]);
+ params[nparams].c5 = atof(words[19]);
+ params[nparams].c0 = atof(words[20]);
+
+ // currently only allow m exponent of 1
+
+ params[nparams].powermint = int(params[nparams].powerm);
+
+ if (
+ params[nparams].lam3 < 0.0 || params[nparams].powern < 0.0 ||
+ params[nparams].beta < 0.0 || params[nparams].lam2 < 0.0 ||
+ params[nparams].bigb < 0.0 || params[nparams].bigr < 0.0 ||
+ params[nparams].bigd < 0.0 ||
+ params[nparams].bigd > params[nparams].bigr ||
+ params[nparams].lam3 < 0.0 || params[nparams].biga < 0.0 ||
+ params[nparams].powerm - params[nparams].powermint != 0.0 ||
+ (params[nparams].powermint != 3 && params[nparams].powermint != 1))
+ error->all(FLERR,"Illegal Tersoff parameter");
+
+ nparams++;
+ }
+
+ delete [] words;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairTersoffMODC::repulsive(Param *param, double rsq, double &fforce,
+ int eflag, double &eng)
+{
+ double r,tmp_fc,tmp_fc_d,tmp_exp;
+
+ r = sqrt(rsq);
+ tmp_fc = ters_fc(r,param);
+ tmp_fc_d = ters_fc_d(r,param);
+ tmp_exp = exp(-param->lam1 * r);
+ fforce = -param->biga * tmp_exp * (tmp_fc_d - tmp_fc * param->lam1) / r - param->c0 * tmp_fc_d / r;
+ if (eflag) eng = tmp_fc * param->biga * tmp_exp + param->c0 * tmp_fc;
+}
+
diff --git a/src/MANYBODY/pair_tersoff_mod_c.h b/src/MANYBODY/pair_tersoff_mod_c.h
new file mode 100644
index 0000000000..5372bc2b15
--- /dev/null
+++ b/src/MANYBODY/pair_tersoff_mod_c.h
@@ -0,0 +1,66 @@
+/* -*- c++ -*- ----------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ Copyright (2003) Sandia Corporation. Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software. This software is distributed under
+ the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(tersoff/mod/c,PairTersoffMODC)
+
+#else
+
+#ifndef LMP_PAIR_TERSOFF_MOD_C_H
+#define LMP_PAIR_TERSOFF_MOD_C_H
+
+#include "pair_tersoff_mod.h"
+
+namespace LAMMPS_NS {
+
+class PairTersoffMODC : public PairTersoffMOD {
+ public:
+ PairTersoffMODC(class LAMMPS *lmp) : PairTersoffMOD(lmp) {};
+ ~PairTersoffMODC() {}
+
+ protected:
+ void read_file(char *);
+ void repulsive(Param *, double, double &, int, double &);
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Cannot open Tersoff potential file %s
+
+The specified potential file cannot be opened. Check that the path
+and name are correct.
+
+E: Incorrect format in Tersoff potential file
+
+Incorrect number of words per line in the potential file.
+
+E: Illegal Tersoff parameter
+
+One or more of the coefficients defined in the potential file is
+invalid.
+
+E: Potential file has duplicate entry
+
+The potential file has more than one entry for the same element.
+
+E: Potential file is missing an entry
+
+The potential file does not have a needed entry.
+
+*/
diff --git a/src/USER-OMP/pair_tersoff_mod_c_omp.cpp b/src/USER-OMP/pair_tersoff_mod_c_omp.cpp
new file mode 100644
index 0000000000..340eb3ebc5
--- /dev/null
+++ b/src/USER-OMP/pair_tersoff_mod_c_omp.cpp
@@ -0,0 +1,253 @@
+/* ----------------------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ This software is distributed under the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+ Contributing author: Axel Kohlmeyer (Temple U)
+------------------------------------------------------------------------- */
+
+#include <math.h>
+#include "pair_tersoff_mod_c_omp.h"
+#include "atom.h"
+#include "comm.h"
+#include "force.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+
+#include "suffix.h"
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+PairTersoffMODCOMP::PairTersoffMODCOMP(LAMMPS *lmp) :
+ PairTersoffMODC(lmp), ThrOMP(lmp, THR_PAIR)
+{
+ suffix_flag |= Suffix::OMP;
+ respa_enable = 0;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairTersoffMODCOMP::compute(int eflag, int vflag)
+{
+ if (eflag || vflag) {
+ ev_setup(eflag,vflag);
+ } else evflag = vflag_fdotr = vflag_atom = 0;
+
+ const int nall = atom->nlocal + atom->nghost;
+ const int nthreads = comm->nthreads;
+ const int inum = list->inum;
+
+#if defined(_OPENMP)
+#pragma omp parallel default(none) shared(eflag,vflag)
+#endif
+ {
+ int ifrom, ito, tid;
+
+ loop_setup_thr(ifrom, ito, tid, inum, nthreads);
+ ThrData *thr = fix->get_thr(tid);
+ thr->timer(Timer::START);
+ ev_setup_thr(eflag, vflag, nall, eatom, vatom, thr);
+
+ if (evflag) {
+ if (eflag) {
+ if (vflag_atom) eval<1,1,1>(ifrom, ito, thr);
+ else eval<1,1,0>(ifrom, ito, thr);
+ } else {
+ if (vflag_atom) eval<1,0,1>(ifrom, ito, thr);
+ else eval<1,0,0>(ifrom, ito, thr);
+ }
+ } else eval<0,0,0>(ifrom, ito, thr);
+
+ thr->timer(Timer::PAIR);
+ reduce_thr(this, eflag, vflag, thr);
+ } // end of omp parallel region
+}
+
+template <int EVFLAG, int EFLAG, int VFLAG_ATOM>
+void PairTersoffMODCOMP::eval(int iifrom, int iito, ThrData * const thr)
+{
+ int i,j,k,ii,jj,kk,jnum;
+ tagint itag,jtag;
+ int itype,jtype,ktype,iparam_ij,iparam_ijk;
+ double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair;
+ double rsq,rsq1,rsq2;
+ double delr1[3],delr2[3],fi[3],fj[3],fk[3];
+ double zeta_ij,prefactor;
+ int *ilist,*jlist,*numneigh,**firstneigh;
+
+ evdwl = 0.0;
+
+ const dbl3_t * _noalias const x = (dbl3_t *) atom->x[0];
+ dbl3_t * _noalias const f = (dbl3_t *) thr->get_f()[0];
+ const tagint * _noalias const tag = atom->tag;
+ const int * _noalias const type = atom->type;
+ const int nlocal = atom->nlocal;
+
+ ilist = list->ilist;
+ numneigh = list->numneigh;
+ firstneigh = list->firstneigh;
+
+ double fxtmp,fytmp,fztmp;
+
+ // loop over full neighbor list of my atoms
+
+ for (ii = iifrom; ii < iito; ++ii) {
+
+ i = ilist[ii];
+ itag = tag[i];
+ itype = map[type[i]];
+ xtmp = x[i].x;
+ ytmp = x[i].y;
+ ztmp = x[i].z;
+ fxtmp = fytmp = fztmp = 0.0;
+
+ // two-body interactions, skip half of them
+
+ jlist = firstneigh[i];
+ jnum = numneigh[i];
+
+ for (jj = 0; jj < jnum; jj++) {
+ j = jlist[jj];
+ j &= NEIGHMASK;
+ jtag = tag[j];
+
+ if (itag > jtag) {
+ if ((itag+jtag) % 2 == 0) continue;
+ } else if (itag < jtag) {
+ if ((itag+jtag) % 2 == 1) continue;
+ } else {
+ if (x[j].z < ztmp) continue;
+ if (x[j].z == ztmp && x[j].y < ytmp) continue;
+ if (x[j].z == ztmp && x[j].y == ytmp && x[j].x < xtmp) continue;
+ }
+
+ jtype = map[type[j]];
+
+ delx = xtmp - x[j].x;
+ dely = ytmp - x[j].y;
+ delz = ztmp - x[j].z;
+ rsq = delx*delx + dely*dely + delz*delz;
+
+ iparam_ij = elem2param[itype][jtype][jtype];
+ if (rsq > params[iparam_ij].cutsq) continue;
+
+ repulsive(¶ms[iparam_ij],rsq,fpair,EFLAG,evdwl);
+
+ fxtmp += delx*fpair;
+ fytmp += dely*fpair;
+ fztmp += delz*fpair;
+ f[j].x -= delx*fpair;
+ f[j].y -= dely*fpair;
+ f[j].z -= delz*fpair;
+
+ if (EVFLAG) ev_tally_thr(this,i,j,nlocal,/* newton_pair */ 1,
+ evdwl,0.0,fpair,delx,dely,delz,thr);
+ }
+
+ // three-body interactions
+ // skip immediately if I-J is not within cutoff
+ double fjxtmp,fjytmp,fjztmp;
+
+ for (jj = 0; jj < jnum; jj++) {
+ j = jlist[jj];
+ j &= NEIGHMASK;
+ jtype = map[type[j]];
+ iparam_ij = elem2param[itype][jtype][jtype];
+
+ delr1[0] = x[j].x - xtmp;
+ delr1[1] = x[j].y - ytmp;
+ delr1[2] = x[j].z - ztmp;
+ rsq1 = delr1[0]*delr1[0] + delr1[1]*delr1[1] + delr1[2]*delr1[2];
+ if (rsq1 > params[iparam_ij].cutsq) continue;
+
+ // accumulate bondorder zeta for each i-j interaction via loop over k
+
+ fjxtmp = fjytmp = fjztmp = 0.0;
+ zeta_ij = 0.0;
+
+ for (kk = 0; kk < jnum; kk++) {
+ if (jj == kk) continue;
+ k = jlist[kk];
+ k &= NEIGHMASK;
+ ktype = map[type[k]];
+ iparam_ijk = elem2param[itype][jtype][ktype];
+
+ delr2[0] = x[k].x - xtmp;
+ delr2[1] = x[k].y - ytmp;
+ delr2[2] = x[k].z - ztmp;
+ rsq2 = delr2[0]*delr2[0] + delr2[1]*delr2[1] + delr2[2]*delr2[2];
+ if (rsq2 > params[iparam_ijk].cutsq) continue;
+
+ zeta_ij += zeta(¶ms[iparam_ijk],rsq1,rsq2,delr1,delr2);
+ }
+
+ // pairwise force due to zeta
+
+ force_zeta(¶ms[iparam_ij],rsq1,zeta_ij,fpair,prefactor,EFLAG,evdwl);
+
+ fxtmp += delr1[0]*fpair;
+ fytmp += delr1[1]*fpair;
+ fztmp += delr1[2]*fpair;
+ fjxtmp -= delr1[0]*fpair;
+ fjytmp -= delr1[1]*fpair;
+ fjztmp -= delr1[2]*fpair;
+
+ if (EVFLAG) ev_tally_thr(this,i,j,nlocal,/* newton_pair */ 1,evdwl,0.0,
+ -fpair,-delr1[0],-delr1[1],-delr1[2],thr);
+
+ // attractive term via loop over k
+
+ for (kk = 0; kk < jnum; kk++) {
+ if (jj == kk) continue;
+ k = jlist[kk];
+ k &= NEIGHMASK;
+ ktype = map[type[k]];
+ iparam_ijk = elem2param[itype][jtype][ktype];
+
+ delr2[0] = x[k].x - xtmp;
+ delr2[1] = x[k].y - ytmp;
+ delr2[2] = x[k].z - ztmp;
+ rsq2 = delr2[0]*delr2[0] + delr2[1]*delr2[1] + delr2[2]*delr2[2];
+ if (rsq2 > params[iparam_ijk].cutsq) continue;
+
+ attractive(¶ms[iparam_ijk],prefactor,
+ rsq1,rsq2,delr1,delr2,fi,fj,fk);
+
+ fxtmp += fi[0];
+ fytmp += fi[1];
+ fztmp += fi[2];
+ fjxtmp += fj[0];
+ fjytmp += fj[1];
+ fjztmp += fj[2];
+ f[k].x += fk[0];
+ f[k].y += fk[1];
+ f[k].z += fk[2];
+
+ if (VFLAG_ATOM) v_tally3_thr(i,j,k,fj,fk,delr1,delr2,thr);
+ }
+ f[j].x += fjxtmp;
+ f[j].y += fjytmp;
+ f[j].z += fjztmp;
+ }
+ f[i].x += fxtmp;
+ f[i].y += fytmp;
+ f[i].z += fztmp;
+ }
+}
+
+/* ---------------------------------------------------------------------- */
+
+double PairTersoffMODCOMP::memory_usage()
+{
+ double bytes = memory_usage_thr();
+ bytes += PairTersoffMOD::memory_usage();
+
+ return bytes;
+}
diff --git a/src/USER-OMP/pair_tersoff_mod_c_omp.h b/src/USER-OMP/pair_tersoff_mod_c_omp.h
new file mode 100644
index 0000000000..b3891364ca
--- /dev/null
+++ b/src/USER-OMP/pair_tersoff_mod_c_omp.h
@@ -0,0 +1,43 @@
+/* -*- c++ -*- ----------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+ Contributing author: Axel Kohlmeyer (Temple U)
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(tersoff/mod/c/omp,PairTersoffMODCOMP)
+
+#else
+
+#ifndef LMP_PAIR_TERSOFF_MOD_C_OMP_H
+#define LMP_PAIR_TERSOFF_MOD_C_OMP_H
+
+#include "pair_tersoff_mod_c.h"
+#include "thr_omp.h"
+
+namespace LAMMPS_NS {
+
+class PairTersoffMODCOMP : public PairTersoffMODC, public ThrOMP {
+
+ public:
+ PairTersoffMODCOMP(class LAMMPS *);
+
+ virtual void compute(int, int);
+ virtual double memory_usage();
+
+ private:
+ template <int EVFLAG, int EFLAG, int VFLAG_ATOM>
+ void eval(int ifrom, int ito, ThrData * const thr);
+};
+
+}
+
+#endif
+#endif
--
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