diff --git a/src/npair_bin.cpp b/src/npair_bin.cpp index 83f8c53ecc..41f4575444 100644 --- a/src/npair_bin.cpp +++ b/src/npair_bin.cpp @@ -1,8 +1,8 @@ // clang-format off -/* ---------------------------------------------------------------------- +/* -*- 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/npair_bin.h b/src/npair_bin.h index 92e3243397..e9cd65fa34 100644 --- a/src/npair_bin.h +++ b/src/npair_bin.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 @@ -75,11 +75,3 @@ class NPairBin : public NPair { #endif #endif - -/* ERROR/WARNING messages: - -E: Neighbor list overflow, boost neigh_modify one - -UNDOCUMENTED - -*/ diff --git a/src/npair_bin_atomonly.cpp b/src/npair_bin_atomonly.cpp index 3b15580264..f658a44b60 100644 --- a/src/npair_bin_atomonly.cpp +++ b/src/npair_bin_atomonly.cpp @@ -1,8 +1,8 @@ // clang-format off -/* ---------------------------------------------------------------------- +/* -*- 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/npair_bin_atomonly.h b/src/npair_bin_atomonly.h index 581700af7d..febe7c2f0e 100644 --- a/src/npair_bin_atomonly.h +++ b/src/npair_bin_atomonly.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 @@ -75,11 +75,3 @@ class NPairBinAtomonly : public NPair { #endif #endif - -/* ERROR/WARNING messages: - -E: Neighbor list overflow, boost neigh_modify one - -UNDOCUMENTED - -*/ diff --git a/src/npair_multi_old.cpp b/src/npair_multi_old.cpp index 28efc16797..3c61d4ba29 100644 --- a/src/npair_multi_old.cpp +++ b/src/npair_multi_old.cpp @@ -1,8 +1,8 @@ // clang-format off -/* ---------------------------------------------------------------------- +/* -*- 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 @@ -56,7 +56,7 @@ void NPairMultiOld::build(NeighList *list) double xtmp,ytmp,ztmp,delx,dely,delz,rsq; double radsum,cut,cutsq; int *neighptr,*s; - double *cutsq,*distsq; + double *cutnsq,*distsq; double **x = atom->x; double *radius = atom->radius; @@ -103,7 +103,7 @@ void NPairMultiOld::build(NeighList *list) ibin = atom2bin[i]; s = stencil_multi_old[itype]; distsq = distsq_multi_old[itype]; - cutsq = cutneighsq[itype]; + cutnsq = cutneighsq[itype]; ns = nstencil_multi_old[itype]; for (k = 0; k < ns; k++) { bin_start = binhead[ibin+stencil[k]]; @@ -158,7 +158,7 @@ void NPairMultiOld::build(NeighList *list) } jtype = type[j]; - if (cutsq[jtype] < distsq[k]) continue; + if (cutnsq[jtype] < distsq[k]) continue; if (i == j) continue; if (exclude && exclusion(i,j,itype,jtype,mask,molecule)) continue; diff --git a/src/npair_nsq.cpp b/src/npair_nsq.cpp index 87a05e8136..77dafe6191 100644 --- a/src/npair_nsq.cpp +++ b/src/npair_nsq.cpp @@ -1,8 +1,8 @@ // clang-format off -/* ---------------------------------------------------------------------- +/* -*- 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 @@ -16,6 +16,7 @@ #include "neigh_list.h" #include "atom.h" #include "atom_vec.h" +#include "group.h" #include "molecule.h" #include "neighbor.h" #include "domain.h" diff --git a/src/npair_nsq_ghost.cpp b/src/npair_nsq_ghost.cpp index 8ff34accf8..e9cc732e7d 100644 --- a/src/npair_nsq_ghost.cpp +++ b/src/npair_nsq_ghost.cpp @@ -16,6 +16,7 @@ #include "neigh_list.h" #include "atom.h" #include "atom_vec.h" +#include "group.h" #include "molecule.h" #include "neighbor.h" #include "domain.h" diff --git a/src/npair_respa_bin.cpp b/src/npair_respa_bin.cpp index 2f39ad547c..a3bcbf5124 100644 --- a/src/npair_respa_bin.cpp +++ b/src/npair_respa_bin.cpp @@ -116,14 +116,14 @@ void NPairRespaBin::build(NeighList *list) for (k = 0; k < nstencil; k++) { bin_start = binhead[ibin+stencil[k]]; if (stencil[k] == 0) { - if (HALF && NEWTON && (!TRI)) { + if (NEWTON && (!TRI)) { // Half neighbor list, newton on, orthonormal // loop over rest of atoms in i's bin, ghosts are at end of linked list bin_start = bins[i]; } } - for (j = binstart; j >= 0; j = bins[j]) { + for (j = bin_start; j >= 0; j = bins[j]) { if (!NEWTON) { // Half neighbor list, newton off // only store pair if i < j