updated the credits and citations for pair style reaxc/omp and qeq/reax/omp

src/USER-OMP/fix_qeq_reax_omp.cpp

@@ -12,11 +12,24 @@
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-   Contributing author: Hasan Metin Aktulga, Purdue University
+   Contributing author:
-   (now at Lawrence Berkeley National Laboratory, hmaktulga@lbl.gov)
+   Hasan Metin Aktulga, Michigan State University, hma@cse.msu.edu
 
-     Hybrid and sub-group capabilities: Ray Shan (Sandia)
+   Hybrid & sub-group capabilities added by Ray Shan (Materials Design)
-------------------------------------------------------------------------- */
+
+   OpenMP based threading support for fix qeq/reax/omp added 
+   by Hasan Metin Aktulga (MSU), Chris Knight (ALCF), Paul Coffman (ALCF), 
+   Kurt O'Hearn (MSU), Ray Shan (Materials Design), Wei Jiang (ALCF)
+ 
+   Integration of the pair_style reax/c/omp into the User-OMP package 
+   by Axel Kohlmeyer (Temple U.)
+
+   Please cite the related publication:
+   H. M. Aktulga, C. Knight, P. Coffman, K. A. O'Hearn, T. R. Shan, 
+   W. Jiang, "Optimizing the performance of reactive molecular dynamics 
+   simulations for multi-core architectures", International Journal of
+   High Performance Computing Applications, to appear.
+ ------------------------------------------------------------------------- */
 
 #include <math.h>
 #include <stdio.h>
@@ -50,11 +63,22 @@ using namespace FixConst;
 #define CUBE(x) ((x)*(x)*(x))
 #define MIN_NBRS 100
 
+static const char cite_fix_qeq_reax_omp[] =
+  "fix qeq/reax/omp command:\n\n"
+  "@Article{Aktulga17,\n"
+  " author =  {H. M. Aktulga, C. Knight, P. Coffman, K. A. OHearn, T. R. Shan, W. Jiang},\n"
+  " title =   {Optimizing the performance of reactive molecular dynamics simulations for multi-core architectures},\n"
+  " journal = {International Journal of High Performance Computing Applications},\n"
+  " year =    to appear\n"
+  "}\n\n";
+
 /* ---------------------------------------------------------------------- */
 
 FixQEqReaxOMP::FixQEqReaxOMP(LAMMPS *lmp, int narg, char **arg) :
   FixQEqReax(lmp, narg, arg)
 {
+  if (lmp->citeme) lmp->citeme->add(cite_fix_qeq_reax_omp);
+
   if (narg<8 || narg>9) error->all(FLERR,"Illegal fix qeq/reax/omp command");
 
   b_temp = NULL;

src/USER-OMP/fix_qeq_reax_omp.h

@@ -11,16 +11,6 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-/* ----------------------------------------------------------------------
-   Contributing author: Hasan Metin Aktulga, Purdue University
-   (now at Lawrence Berkeley National Laboratory, hmaktulga@lbl.gov)
-
-   Please cite the related publication:
-   H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama,
-   "Parallel Reactive Molecular Dynamics: Numerical Methods and
-   Algorithmic Techniques", Parallel Computing, in press.
-------------------------------------------------------------------------- */
-
 #ifdef FIX_CLASS
 
 FixStyle(qeq/reax/omp,FixQEqReaxOMP)

src/USER-OMP/pair_reaxc_omp.cpp

@@ -12,12 +12,26 @@
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-   Contributing author: Hasan Metin Aktulga, Purdue University
+   Contributing author:
-   (now at Lawrence Berkeley National Laboratory, hmaktulga@lbl.gov)
+   Hasan Metin Aktulga, Michigan State University, hma@cse.msu.edu
-   Per-atom energy/virial added by Ray Shan (Sandia)
+
-   Fix reax/c/bonds and fix reax/c/species for pair_style reax/c added by
+   Per-atom energy/virial added by Ray Shan (Materials Design, Inc.)
-   	Ray Shan (Sandia)
+   Fix reax/c/bonds and fix reax/c/species for pair_style reax/c added 
-------------------------------------------------------------------------- */
+   by Ray Shan (Materials Design)
+
+   OpenMP based threading support for pair_style reax/c/omp added 
+   by Hasan Metin Aktulga (MSU), Chris Knight (ALCF), Paul Coffman (ALCF), 
+   Kurt O'Hearn (MSU), Ray Shan (Materials Design), Wei Jiang (ALCF)
+ 
+   Integration of the pair_style reax/c/omp into the User-OMP package 
+   by Axel Kohlmeyer (Temple U.)
+
+   Please cite the related publication:
+   H. M. Aktulga, C. Knight, P. Coffman, K. A. O'Hearn, T. R. Shan, 
+   W. Jiang, "Optimizing the performance of reactive molecular dynamics 
+   simulations for multi-core architectures", International Journal of
+   High Performance Computing Applications, to appear.
+ ------------------------------------------------------------------------- */
 
 #include "pair_reaxc_omp.h"
 #include "atom.h"
@@ -62,10 +76,21 @@ int ompTimingCount[LASTTIMINGINDEX];
 int ompTimingCGCount[LASTTIMINGINDEX];
 #endif
 
+static const char cite_pair_reax_c_omp[] =
+  "pair reax/c/omp command:\n\n"
+  "@Article{Aktulga17,\n"
+  " author =  {H. M. Aktulga, C. Knight, P. Coffman, K. A. OHearn, T. R. Shan, W. Jiang},\n"
+  " title =   {Optimizing the performance of reactive molecular dynamics simulations for multi-core architectures},\n"
+  " journal = {International Journal of High Performance Computing Applications},\n"
+  " year =    to appear\n"
+  "}\n\n";
+
 /* ---------------------------------------------------------------------- */
 
 PairReaxCOMP::PairReaxCOMP(LAMMPS *lmp) : PairReaxC(lmp), ThrOMP(lmp, THR_PAIR)
 {
+  if (lmp->citeme) lmp->citeme->add(cite_pair_reax_c_omp);
+
   suffix_flag |= Suffix::OMP;
   system->pair_ptr = this;
 

src/USER-OMP/pair_reaxc_omp.h

@@ -11,16 +11,6 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-/* ----------------------------------------------------------------------
-   Contributing author: Hasan Metin Aktulga, Purdue University
-   (now at Lawrence Berkeley National Laboratory, hmaktulga@lbl.gov)
-
-   Please cite the related publication:
-   H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama,
-   "Parallel Reactive Molecular Dynamics: Numerical Methods and
-   Algorithmic Techniques", Parallel Computing, in press.
-------------------------------------------------------------------------- */
-
 #ifdef PAIR_CLASS
 
 PairStyle(reax/c/omp,PairReaxCOMP)

src/USER-OMP/reaxc_bond_orders_omp.cpp

@@ -1,16 +1,18 @@
 /*----------------------------------------------------------------------
   PuReMD - Purdue ReaxFF Molecular Dynamics Program
+  Website: https://www.cs.purdue.edu/puremd
   
   Copyright (2010) Purdue University
-  Hasan Metin Aktulga, hmaktulga@lbl.gov
+  
-  Joseph Fogarty, jcfogart@mail.usf.edu
+  Contributing authors: 
-  Sagar Pandit, pandit@usf.edu
+  H. M. Aktulga, J. Fogarty, S. Pandit, A. Grama
-  Ananth Y Grama, ayg@cs.purdue.edu
+  Corresponding author: 
+  Hasan Metin Aktulga, Michigan State University, hma@cse.msu.edu
 
   Please cite the related publication:
   H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama,
   "Parallel Reactive Molecular Dynamics: Numerical Methods and
-  Algorithmic Techniques", Parallel Computing, in press.
+  Algorithmic Techniques", Parallel Computing, 38 (4-5), 245-259
 
   This program is free software; you can redistribute it and/or
   modify it under the terms of the GNU General Public License as

src/USER-OMP/reaxc_bond_orders_omp.h

@@ -1,16 +1,18 @@
 /*----------------------------------------------------------------------
   PuReMD - Purdue ReaxFF Molecular Dynamics Program
+  Website: https://www.cs.purdue.edu/puremd
   
   Copyright (2010) Purdue University
-  Hasan Metin Aktulga, hmaktulga@lbl.gov
+  
-  Joseph Fogarty, jcfogart@mail.usf.edu
+  Contributing authors: 
-  Sagar Pandit, pandit@usf.edu
+  H. M. Aktulga, J. Fogarty, S. Pandit, A. Grama
-  Ananth Y Grama, ayg@cs.purdue.edu
+  Corresponding author: 
+  Hasan Metin Aktulga, Michigan State University, hma@cse.msu.edu
 
   Please cite the related publication:
   H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama,
   "Parallel Reactive Molecular Dynamics: Numerical Methods and
-  Algorithmic Techniques", Parallel Computing, in press.
+  Algorithmic Techniques", Parallel Computing, 38 (4-5), 245-259
 
   This program is free software; you can redistribute it and/or
   modify it under the terms of the GNU General Public License as

src/USER-OMP/reaxc_bonds_omp.cpp

@@ -1,16 +1,18 @@
 /*----------------------------------------------------------------------
   PuReMD - Purdue ReaxFF Molecular Dynamics Program
+  Website: https://www.cs.purdue.edu/puremd
   
   Copyright (2010) Purdue University
-  Hasan Metin Aktulga, hmaktulga@lbl.gov
+  
-  Joseph Fogarty, jcfogart@mail.usf.edu
+  Contributing authors: 
-  Sagar Pandit, pandit@usf.edu
+  H. M. Aktulga, J. Fogarty, S. Pandit, A. Grama
-  Ananth Y Grama, ayg@cs.purdue.edu
+  Corresponding author: 
+  Hasan Metin Aktulga, Michigan State University, hma@cse.msu.edu
 
   Please cite the related publication:
   H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama,
   "Parallel Reactive Molecular Dynamics: Numerical Methods and
-  Algorithmic Techniques", Parallel Computing, in press.
+  Algorithmic Techniques", Parallel Computing, 38 (4-5), 245-259
 
   This program is free software; you can redistribute it and/or
   modify it under the terms of the GNU General Public License as

src/USER-OMP/reaxc_bonds_omp.h

@@ -1,16 +1,18 @@
 /*----------------------------------------------------------------------
   PuReMD - Purdue ReaxFF Molecular Dynamics Program
+  Website: https://www.cs.purdue.edu/puremd
   
   Copyright (2010) Purdue University
-  Hasan Metin Aktulga, hmaktulga@lbl.gov
+  
-  Joseph Fogarty, jcfogart@mail.usf.edu
+  Contributing authors: 
-  Sagar Pandit, pandit@usf.edu
+  H. M. Aktulga, J. Fogarty, S. Pandit, A. Grama
-  Ananth Y Grama, ayg@cs.purdue.edu
+  Corresponding author: 
+  Hasan Metin Aktulga, Michigan State University, hma@cse.msu.edu
 
   Please cite the related publication:
   H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama,
   "Parallel Reactive Molecular Dynamics: Numerical Methods and
-  Algorithmic Techniques", Parallel Computing, in press.
+  Algorithmic Techniques", Parallel Computing, 38 (4-5), 245-259
 
   This program is free software; you can redistribute it and/or
   modify it under the terms of the GNU General Public License as

src/USER-OMP/reaxc_forces_omp.cpp

@@ -1,16 +1,18 @@
 /*----------------------------------------------------------------------
   PuReMD - Purdue ReaxFF Molecular Dynamics Program
+  Website: https://www.cs.purdue.edu/puremd
   
   Copyright (2010) Purdue University
-  Hasan Metin Aktulga, hmaktulga@lbl.gov
+  
-  Joseph Fogarty, jcfogart@mail.usf.edu
+  Contributing authors: 
-  Sagar Pandit, pandit@usf.edu
+  H. M. Aktulga, J. Fogarty, S. Pandit, A. Grama
-  Ananth Y Grama, ayg@cs.purdue.edu
+  Corresponding author: 
+  Hasan Metin Aktulga, Michigan State University, hma@cse.msu.edu
 
   Please cite the related publication:
   H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama,
   "Parallel Reactive Molecular Dynamics: Numerical Methods and
-  Algorithmic Techniques", Parallel Computing, in press.
+  Algorithmic Techniques", Parallel Computing, 38 (4-5), 245-259
 
   This program is free software; you can redistribute it and/or
   modify it under the terms of the GNU General Public License as

src/USER-OMP/reaxc_forces_omp.h

@@ -1,16 +1,18 @@
 /*----------------------------------------------------------------------
   PuReMD - Purdue ReaxFF Molecular Dynamics Program
+  Website: https://www.cs.purdue.edu/puremd
   
   Copyright (2010) Purdue University
-  Hasan Metin Aktulga, hmaktulga@lbl.gov
+  
-  Joseph Fogarty, jcfogart@mail.usf.edu
+  Contributing authors: 
-  Sagar Pandit, pandit@usf.edu
+  H. M. Aktulga, J. Fogarty, S. Pandit, A. Grama
-  Ananth Y Grama, ayg@cs.purdue.edu
+  Corresponding author: 
+  Hasan Metin Aktulga, Michigan State University, hma@cse.msu.edu
 
   Please cite the related publication:
   H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama,
   "Parallel Reactive Molecular Dynamics: Numerical Methods and
-  Algorithmic Techniques", Parallel Computing, in press.
+  Algorithmic Techniques", Parallel Computing, 38 (4-5), 245-259
 
   This program is free software; you can redistribute it and/or
   modify it under the terms of the GNU General Public License as

src/USER-OMP/reaxc_hydrogen_bonds_omp.cpp

@@ -1,16 +1,18 @@
 /*----------------------------------------------------------------------
   PuReMD - Purdue ReaxFF Molecular Dynamics Program
+  Website: https://www.cs.purdue.edu/puremd
   
   Copyright (2010) Purdue University
-  Hasan Metin Aktulga, hmaktulga@lbl.gov
+  
-  Joseph Fogarty, jcfogart@mail.usf.edu
+  Contributing authors: 
-  Sagar Pandit, pandit@usf.edu
+  H. M. Aktulga, J. Fogarty, S. Pandit, A. Grama
-  Ananth Y Grama, ayg@cs.purdue.edu
+  Corresponding author: 
+  Hasan Metin Aktulga, Michigan State University, hma@cse.msu.edu
 
   Please cite the related publication:
   H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama,
   "Parallel Reactive Molecular Dynamics: Numerical Methods and
-  Algorithmic Techniques", Parallel Computing, in press.
+  Algorithmic Techniques", Parallel Computing, 38 (4-5), 245-259
 
   This program is free software; you can redistribute it and/or
   modify it under the terms of the GNU General Public License as

src/USER-OMP/reaxc_hydrogen_bonds_omp.h

@@ -1,16 +1,18 @@
 /*----------------------------------------------------------------------
   PuReMD - Purdue ReaxFF Molecular Dynamics Program
+  Website: https://www.cs.purdue.edu/puremd
   
   Copyright (2010) Purdue University
-  Hasan Metin Aktulga, hmaktulga@lbl.gov
+  
-  Joseph Fogarty, jcfogart@mail.usf.edu
+  Contributing authors: 
-  Sagar Pandit, pandit@usf.edu
+  H. M. Aktulga, J. Fogarty, S. Pandit, A. Grama
-  Ananth Y Grama, ayg@cs.purdue.edu
+  Corresponding author: 
+  Hasan Metin Aktulga, Michigan State University, hma@cse.msu.edu
 
   Please cite the related publication:
   H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama,
   "Parallel Reactive Molecular Dynamics: Numerical Methods and
-  Algorithmic Techniques", Parallel Computing, in press.
+  Algorithmic Techniques", Parallel Computing, 38 (4-5), 245-259
 
   This program is free software; you can redistribute it and/or
   modify it under the terms of the GNU General Public License as

src/USER-OMP/reaxc_init_md_omp.cpp

@@ -1,16 +1,18 @@
 /*----------------------------------------------------------------------
   PuReMD - Purdue ReaxFF Molecular Dynamics Program
+  Website: https://www.cs.purdue.edu/puremd
   
   Copyright (2010) Purdue University
-  Hasan Metin Aktulga, hmaktulga@lbl.gov
+  
-  Joseph Fogarty, jcfogart@mail.usf.edu
+  Contributing authors: 
-  Sagar Pandit, pandit@usf.edu
+  H. M. Aktulga, J. Fogarty, S. Pandit, A. Grama
-  Ananth Y Grama, ayg@cs.purdue.edu
+  Corresponding author: 
+  Hasan Metin Aktulga, Michigan State University, hma@cse.msu.edu
 
   Please cite the related publication:
   H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama,
   "Parallel Reactive Molecular Dynamics: Numerical Methods and
-  Algorithmic Techniques", Parallel Computing, in press.
+  Algorithmic Techniques", Parallel Computing, 38 (4-5), 245-259
 
   This program is free software; you can redistribute it and/or
   modify it under the terms of the GNU General Public License as

src/USER-OMP/reaxc_init_md_omp.h

@@ -1,16 +1,18 @@
 /*----------------------------------------------------------------------
   PuReMD - Purdue ReaxFF Molecular Dynamics Program
+  Website: https://www.cs.purdue.edu/puremd
   
   Copyright (2010) Purdue University
-  Hasan Metin Aktulga, hmaktulga@lbl.gov
+  
-  Joseph Fogarty, jcfogart@mail.usf.edu
+  Contributing authors: 
-  Sagar Pandit, pandit@usf.edu
+  H. M. Aktulga, J. Fogarty, S. Pandit, A. Grama
-  Ananth Y Grama, ayg@cs.purdue.edu
+  Corresponding author: 
+  Hasan Metin Aktulga, Michigan State University, hma@cse.msu.edu
 
   Please cite the related publication:
   H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama,
   "Parallel Reactive Molecular Dynamics: Numerical Methods and
-  Algorithmic Techniques", Parallel Computing, in press.
+  Algorithmic Techniques", Parallel Computing, 38 (4-5), 245-259
 
   This program is free software; you can redistribute it and/or
   modify it under the terms of the GNU General Public License as

src/USER-OMP/reaxc_multi_body_omp.cpp

@@ -1,16 +1,18 @@
 /*----------------------------------------------------------------------
   PuReMD - Purdue ReaxFF Molecular Dynamics Program
+  Website: https://www.cs.purdue.edu/puremd
   
   Copyright (2010) Purdue University
-  Hasan Metin Aktulga, hmaktulga@lbl.gov
+  
-  Joseph Fogarty, jcfogart@mail.usf.edu
+  Contributing authors: 
-  Sagar Pandit, pandit@usf.edu
+  H. M. Aktulga, J. Fogarty, S. Pandit, A. Grama
-  Ananth Y Grama, ayg@cs.purdue.edu
+  Corresponding author: 
+  Hasan Metin Aktulga, Michigan State University, hma@cse.msu.edu
 
   Please cite the related publication:
   H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama,
   "Parallel Reactive Molecular Dynamics: Numerical Methods and
-  Algorithmic Techniques", Parallel Computing, in press.
+  Algorithmic Techniques", Parallel Computing, 38 (4-5), 245-259
 
   This program is free software; you can redistribute it and/or
   modify it under the terms of the GNU General Public License as

src/USER-OMP/reaxc_multi_body_omp.h

@@ -1,16 +1,18 @@
 /*----------------------------------------------------------------------
   PuReMD - Purdue ReaxFF Molecular Dynamics Program
+  Website: https://www.cs.purdue.edu/puremd
   
   Copyright (2010) Purdue University
-  Hasan Metin Aktulga, hmaktulga@lbl.gov
+  
-  Joseph Fogarty, jcfogart@mail.usf.edu
+  Contributing authors: 
-  Sagar Pandit, pandit@usf.edu
+  H. M. Aktulga, J. Fogarty, S. Pandit, A. Grama
-  Ananth Y Grama, ayg@cs.purdue.edu
+  Corresponding author: 
+  Hasan Metin Aktulga, Michigan State University, hma@cse.msu.edu
 
   Please cite the related publication:
   H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama,
   "Parallel Reactive Molecular Dynamics: Numerical Methods and
-  Algorithmic Techniques", Parallel Computing, in press.
+  Algorithmic Techniques", Parallel Computing, 38 (4-5), 245-259
 
   This program is free software; you can redistribute it and/or
   modify it under the terms of the GNU General Public License as

src/USER-OMP/reaxc_nonbonded_omp.cpp

@@ -1,16 +1,18 @@
 /*----------------------------------------------------------------------
   PuReMD - Purdue ReaxFF Molecular Dynamics Program
+  Website: https://www.cs.purdue.edu/puremd
   
   Copyright (2010) Purdue University
-  Hasan Metin Aktulga, hmaktulga@lbl.gov
+  
-  Joseph Fogarty, jcfogart@mail.usf.edu
+  Contributing authors: 
-  Sagar Pandit, pandit@usf.edu
+  H. M. Aktulga, J. Fogarty, S. Pandit, A. Grama
-  Ananth Y Grama, ayg@cs.purdue.edu
+  Corresponding author: 
+  Hasan Metin Aktulga, Michigan State University, hma@cse.msu.edu
 
   Please cite the related publication:
   H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama,
   "Parallel Reactive Molecular Dynamics: Numerical Methods and
-  Algorithmic Techniques", Parallel Computing, in press.
+  Algorithmic Techniques", Parallel Computing, 38 (4-5), 245-259
 
   This program is free software; you can redistribute it and/or
   modify it under the terms of the GNU General Public License as

src/USER-OMP/reaxc_nonbonded_omp.h

@@ -1,16 +1,18 @@
 /*----------------------------------------------------------------------
   PuReMD - Purdue ReaxFF Molecular Dynamics Program
+  Website: https://www.cs.purdue.edu/puremd
   
   Copyright (2010) Purdue University
-  Hasan Metin Aktulga, hmaktulga@lbl.gov
+  
-  Joseph Fogarty, jcfogart@mail.usf.edu
+  Contributing authors: 
-  Sagar Pandit, pandit@usf.edu
+  H. M. Aktulga, J. Fogarty, S. Pandit, A. Grama
-  Ananth Y Grama, ayg@cs.purdue.edu
+  Corresponding author: 
+  Hasan Metin Aktulga, Michigan State University, hma@cse.msu.edu
 
   Please cite the related publication:
   H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama,
   "Parallel Reactive Molecular Dynamics: Numerical Methods and
-  Algorithmic Techniques", Parallel Computing, in press.
+  Algorithmic Techniques", Parallel Computing, 38 (4-5), 245-259
 
   This program is free software; you can redistribute it and/or
   modify it under the terms of the GNU General Public License as

src/USER-OMP/reaxc_torsion_angles_omp.cpp

@@ -1,16 +1,18 @@
 /*----------------------------------------------------------------------
   PuReMD - Purdue ReaxFF Molecular Dynamics Program
+  Website: https://www.cs.purdue.edu/puremd
   
   Copyright (2010) Purdue University
-  Hasan Metin Aktulga, hmaktulga@lbl.gov
+  
-  Joseph Fogarty, jcfogart@mail.usf.edu
+  Contributing authors: 
-  Sagar Pandit, pandit@usf.edu
+  H. M. Aktulga, J. Fogarty, S. Pandit, A. Grama
-  Ananth Y Grama, ayg@cs.purdue.edu
+  Corresponding author: 
+  Hasan Metin Aktulga, Michigan State University, hma@cse.msu.edu
 
   Please cite the related publication:
   H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama,
   "Parallel Reactive Molecular Dynamics: Numerical Methods and
-  Algorithmic Techniques", Parallel Computing, in press.
+  Algorithmic Techniques", Parallel Computing, 38 (4-5), 245-259
 
   This program is free software; you can redistribute it and/or
   modify it under the terms of the GNU General Public License as

src/USER-OMP/reaxc_torsion_angles_omp.h

@@ -1,16 +1,18 @@
 /*----------------------------------------------------------------------
   PuReMD - Purdue ReaxFF Molecular Dynamics Program
+  Website: https://www.cs.purdue.edu/puremd
   
   Copyright (2010) Purdue University
-  Hasan Metin Aktulga, hmaktulga@lbl.gov
+  
-  Joseph Fogarty, jcfogart@mail.usf.edu
+  Contributing authors: 
-  Sagar Pandit, pandit@usf.edu
+  H. M. Aktulga, J. Fogarty, S. Pandit, A. Grama
-  Ananth Y Grama, ayg@cs.purdue.edu
+  Corresponding author: 
+  Hasan Metin Aktulga, Michigan State University, hma@cse.msu.edu
 
   Please cite the related publication:
   H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama,
   "Parallel Reactive Molecular Dynamics: Numerical Methods and
-  Algorithmic Techniques", Parallel Computing, in press.
+  Algorithmic Techniques", Parallel Computing, 38 (4-5), 245-259
 
   This program is free software; you can redistribute it and/or
   modify it under the terms of the GNU General Public License as

src/USER-OMP/reaxc_valence_angles_omp.cpp

@@ -1,16 +1,18 @@
 /*----------------------------------------------------------------------
   PuReMD - Purdue ReaxFF Molecular Dynamics Program
+  Website: https://www.cs.purdue.edu/puremd
   
   Copyright (2010) Purdue University
-  Hasan Metin Aktulga, hmaktulga@lbl.gov
+  
-  Joseph Fogarty, jcfogart@mail.usf.edu
+  Contributing authors: 
-  Sagar Pandit, pandit@usf.edu
+  H. M. Aktulga, J. Fogarty, S. Pandit, A. Grama
-  Ananth Y Grama, ayg@cs.purdue.edu
+  Corresponding author: 
+  Hasan Metin Aktulga, Michigan State University, hma@cse.msu.edu
 
   Please cite the related publication:
   H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama,
   "Parallel Reactive Molecular Dynamics: Numerical Methods and
-  Algorithmic Techniques", Parallel Computing, in press.
+  Algorithmic Techniques", Parallel Computing, 38 (4-5), 245-259
 
   This program is free software; you can redistribute it and/or
   modify it under the terms of the GNU General Public License as

src/USER-OMP/reaxc_valence_angles_omp.h

@@ -1,16 +1,18 @@
 /*----------------------------------------------------------------------
   PuReMD - Purdue ReaxFF Molecular Dynamics Program
+  Website: https://www.cs.purdue.edu/puremd
   
   Copyright (2010) Purdue University
-  Hasan Metin Aktulga, hmaktulga@lbl.gov
+  
-  Joseph Fogarty, jcfogart@mail.usf.edu
+  Contributing authors: 
-  Sagar Pandit, pandit@usf.edu
+  H. M. Aktulga, J. Fogarty, S. Pandit, A. Grama
-  Ananth Y Grama, ayg@cs.purdue.edu
+  Corresponding author: 
+  Hasan Metin Aktulga, Michigan State University, hma@cse.msu.edu
 
   Please cite the related publication:
   H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama,
   "Parallel Reactive Molecular Dynamics: Numerical Methods and
-  Algorithmic Techniques", Parallel Computing, in press.
+  Algorithmic Techniques", Parallel Computing, 38 (4-5), 245-259
 
   This program is free software; you can redistribute it and/or
   modify it under the terms of the GNU General Public License as