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Adding option to forward nbond, useful for fixes that need bondcounts

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This commit is contained in:
Joel Thomas Clemmer
2022-06-06 11:18:11 -06:00
parent 49e04d5643
commit 43a01b4fe4
2 changed files with 37 additions and 1 deletions
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36
src/BPM/compute_nbond_atom.cpp
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@ -29,11 +29,17 @@ using namespace LAMMPS_NS;
ComputeNBondAtom::ComputeNBondAtom(LAMMPS *_lmp, int narg, char **arg) :
Compute(_lmp, narg, arg), nbond(nullptr)
{
if (narg < 3) error->all(FLERR, "Illegal compute nbond/atom command");
if ((narg < 3) || (narg > 4)) error->all(FLERR, "Illegal compute nbond/atom command");
peratom_flag = 1;
size_peratom_cols = 0;
comm_reverse = 1;
comm_forward = 0;
if (narg == 4) {
if (utils::strmatch(arg[3], "forward")) comm_forward = 1;
else error->all(FLERR, "Illegal compute nbond/atom command");
}
nmax = 0;
}
@ -100,6 +106,9 @@ void ComputeNBondAtom::compute_peratom()
for (i = 0; i < nlocal; i++)
if (!(mask[i] & groupbit)) nbond[i] = 0.0;
// forward to ghosts if requested
if (comm_forward != 0) comm->forward_comm(this);
}
/* ---------------------------------------------------------------------- */
@ -126,6 +135,31 @@ void ComputeNBondAtom::unpack_reverse_comm(int n, int *list, double *buf)
nbond[j] += buf[m++];
}
}
/* ---------------------------------------------------------------------- */
int ComputeNBondAtom::pack_forward_comm(int n, int *list, double *buf,
int /*pbc_flag*/, int * /*pbc*/)
{
int i,j,m;
m = 0;
for (i = 0; i < n; i++) {
j = list[i];
buf[m++] = nbond[j];
}
return m;
}
/* ---------------------------------------------------------------------- */
void ComputeNBondAtom::unpack_forward_comm(int n, int first, double *buf)
{
int i,m,last;
m = 0;
last = first + n;
for (i = first; i < last; i++) nbond[i] = buf[m++];
}
/* ----------------------------------------------------------------------
memory usage of local atom-based array

2
src/BPM/compute_nbond_atom.h
View File

@ -32,6 +32,8 @@ class ComputeNBondAtom : public Compute {
void compute_peratom() override;
int pack_reverse_comm(int, int, double *) override;
void unpack_reverse_comm(int, int *, double *) override;
int pack_forward_comm(int, int *, double *, int, int *) override;
void unpack_forward_comm(int, int, double *) override;
double memory_usage() override;
private: