ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

Fixing compilation mistake, updating dev reference

Browse Source
This commit is contained in:
jtclemm
2022-10-30 21:04:31 -06:00
parent 33c84963e9
commit 6544fbd248
8 changed files with 17 additions and 31 deletions
Download Patch File Download Diff File Expand all files Collapse all files

4
src/npair_bin.cpp
View File

@ -1,8 +1,8 @@
// clang-format off // clang-format off
/* ---------------------------------------------------------------------- /* -*- c++ -*- ----------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
https://www.lammps.org/, Sandia National Laboratories 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 Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains

10
src/npair_bin.h
View File

@ -1,7 +1,7 @@
/* -*- c++ -*- ---------------------------------------------------------- /* -*- c++ -*- ----------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
https://www.lammps.org/, Sandia National Laboratories 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 Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
@ -75,11 +75,3 @@ class NPairBin : public NPair {
#endif #endif
#endif #endif
/* ERROR/WARNING messages:
E: Neighbor list overflow, boost neigh_modify one
UNDOCUMENTED
*/

4
src/npair_bin_atomonly.cpp
View File

@ -1,8 +1,8 @@
// clang-format off // clang-format off
/* ---------------------------------------------------------------------- /* -*- c++ -*- ----------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
https://www.lammps.org/, Sandia National Laboratories 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 Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains

10
src/npair_bin_atomonly.h
View File

@ -1,7 +1,7 @@
/* -*- c++ -*- ---------------------------------------------------------- /* -*- c++ -*- ----------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
https://www.lammps.org/, Sandia National Laboratories 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 Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
@ -75,11 +75,3 @@ class NPairBinAtomonly : public NPair {
#endif #endif
#endif #endif
/* ERROR/WARNING messages:
E: Neighbor list overflow, boost neigh_modify one
UNDOCUMENTED
*/

10
src/npair_multi_old.cpp
View File

@ -1,8 +1,8 @@
// clang-format off // clang-format off
/* ---------------------------------------------------------------------- /* -*- c++ -*- ----------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
https://www.lammps.org/, Sandia National Laboratories 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 Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
@ -56,7 +56,7 @@ void NPairMultiOld<HALF, NEWTON, TRI, SIZE>::build(NeighList *list)
double xtmp,ytmp,ztmp,delx,dely,delz,rsq; double xtmp,ytmp,ztmp,delx,dely,delz,rsq;
double radsum,cut,cutsq; double radsum,cut,cutsq;
int *neighptr,*s; int *neighptr,*s;
double *cutsq,*distsq; double *cutnsq,*distsq;
double **x = atom->x; double **x = atom->x;
double *radius = atom->radius; double *radius = atom->radius;
@ -103,7 +103,7 @@ void NPairMultiOld<HALF, NEWTON, TRI, SIZE>::build(NeighList *list)
ibin = atom2bin[i]; ibin = atom2bin[i];
s = stencil_multi_old[itype]; s = stencil_multi_old[itype];
distsq = distsq_multi_old[itype]; distsq = distsq_multi_old[itype];
cutsq = cutneighsq[itype]; cutnsq = cutneighsq[itype];
ns = nstencil_multi_old[itype]; ns = nstencil_multi_old[itype];
for (k = 0; k < ns; k++) { for (k = 0; k < ns; k++) {
bin_start = binhead[ibin+stencil[k]]; bin_start = binhead[ibin+stencil[k]];
@ -158,7 +158,7 @@ void NPairMultiOld<HALF, NEWTON, TRI, SIZE>::build(NeighList *list)
} }
jtype = type[j]; jtype = type[j];
if (cutsq[jtype] < distsq[k]) continue; if (cutnsq[jtype] < distsq[k]) continue;
if (i == j) continue; if (i == j) continue;
if (exclude && exclusion(i,j,itype,jtype,mask,molecule)) continue; if (exclude && exclusion(i,j,itype,jtype,mask,molecule)) continue;

5
src/npair_nsq.cpp
View File

@ -1,8 +1,8 @@
// clang-format off // clang-format off
/* ---------------------------------------------------------------------- /* -*- c++ -*- ----------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
https://www.lammps.org/, Sandia National Laboratories 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 Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
@ -16,6 +16,7 @@
#include "neigh_list.h" #include "neigh_list.h"
#include "atom.h" #include "atom.h"
#include "atom_vec.h" #include "atom_vec.h"
#include "group.h"
#include "molecule.h" #include "molecule.h"
#include "neighbor.h" #include "neighbor.h"
#include "domain.h" #include "domain.h"

1
src/npair_nsq_ghost.cpp
View File

@ -16,6 +16,7 @@
#include "neigh_list.h" #include "neigh_list.h"
#include "atom.h" #include "atom.h"
#include "atom_vec.h" #include "atom_vec.h"
#include "group.h"
#include "molecule.h" #include "molecule.h"
#include "neighbor.h" #include "neighbor.h"
#include "domain.h" #include "domain.h"

4
src/npair_respa_bin.cpp
View File

@ -116,14 +116,14 @@ void NPairRespaBin<NEWTON, TRI>::build(NeighList *list)
for (k = 0; k < nstencil; k++) { for (k = 0; k < nstencil; k++) {
bin_start = binhead[ibin+stencil[k]]; bin_start = binhead[ibin+stencil[k]];
if (stencil[k] == 0) { if (stencil[k] == 0) {
if (HALF && NEWTON && (!TRI)) { if (NEWTON && (!TRI)) {
// Half neighbor list, newton on, orthonormal // Half neighbor list, newton on, orthonormal
// loop over rest of atoms in i's bin, ghosts are at end of linked list // loop over rest of atoms in i's bin, ghosts are at end of linked list
bin_start = bins[i]; bin_start = bins[i];
} }
} }
for (j = binstart; j >= 0; j = bins[j]) { for (j = bin_start; j >= 0; j = bins[j]) {
if (!NEWTON) { if (!NEWTON) {
// Half neighbor list, newton off // Half neighbor list, newton off
// only store pair if i < j // only store pair if i < j