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This commit is contained in:
Stan Gerald Moore
2021-10-15 15:59:15 -06:00
parent fa412c13aa
commit 20cd742b4a
4 changed files with 14 additions and 14 deletions
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4
src/KOKKOS/compute_phase_atom_kokkos.cpp
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@ -1,6 +1,6 @@
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
https://lammps.sandia.gov/, Sandia National Laboratories https://www.lammps.org/, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract Copyright (2003) Sandia Corporation. Under the terms of Contract
@ -182,7 +182,7 @@ void ComputePhaseAtomKokkos<DeviceType>::operator()(TagComputePhaseAtom, const i
for (int jj = 0; jj < jnum; jj++) { for (int jj = 0; jj < jnum; jj++) {
int j = d_neighbors(i,jj); int j = d_neighbors(i,jj);
j &= NEIGHMASK; j &= NEIGHMASK;
const F_FLOAT delx = x(j,0) - xtmp; const F_FLOAT delx = x(j,0) - xtmp;
const F_FLOAT dely = x(j,1) - ytmp; const F_FLOAT dely = x(j,1) - ytmp;
const F_FLOAT delz = x(j,2) - ztmp; const F_FLOAT delz = x(j,2) - ztmp;

2
src/KOKKOS/compute_phase_atom_kokkos.h
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@ -1,6 +1,6 @@
/* -*- c++ -*- ---------------------------------------------------------- /* -*- c++ -*- ----------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
https://lammps.sandia.gov/, Sandia National Laboratories https://www.lammps.org/, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract Copyright (2003) Sandia Corporation. Under the terms of Contract

20
src/compute_phase_atom.cpp
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@ -1,6 +1,6 @@
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
https://lammps.sandia.gov/, Sandia National Laboratories https://www.lammps.org/, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract Copyright (2003) Sandia Corporation. Under the terms of Contract
@ -152,19 +152,19 @@ void ComputePhaseAtom::compute_peratom()
vsum[2] = v[i][2]; vsum[2] = v[i][2];
for (jj = 0; jj < jnum; jj++) { for (jj = 0; jj < jnum; jj++) {
j = jlist[jj]; j = jlist[jj];
j &= NEIGHMASK; j &= NEIGHMASK;
delx = xtmp - x[j][0]; delx = xtmp - x[j][0];
dely = ytmp - x[j][1]; dely = ytmp - x[j][1];
delz = ztmp - x[j][2]; delz = ztmp - x[j][2];
rsq = delx*delx + dely*dely + delz*delz; rsq = delx*delx + dely*dely + delz*delz;
if (rsq < cutsq) { if (rsq < cutsq) {
count++; count++;
vsum[0] += v[j][0]; vsum[0] += v[j][0];
vsum[1] += v[j][1]; vsum[1] += v[j][1];
vsum[2] += v[j][2]; vsum[2] += v[j][2];
} }
} }
vavg[0] = vsum[0]/count; vavg[0] = vsum[0]/count;

2
src/compute_phase_atom.h
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@ -1,6 +1,6 @@
/* -*- c++ -*- ---------------------------------------------------------- /* -*- c++ -*- ----------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
https://lammps.sandia.gov/, Sandia National Laboratories https://www.lammps.org/, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract Copyright (2003) Sandia Corporation. Under the terms of Contract