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Added forward comm for atomscale values

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This commit is contained in:
Aidan Thompson
2025-01-15 14:11:00 -07:00
parent 2a5e20c1c1
commit b8fcb927ee
2 changed files with 35 additions and 0 deletions
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32
src/pair_hybrid_scaled.cpp
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@ -35,6 +35,10 @@ PairHybridScaled::PairHybridScaled(LAMMPS *lmp) :
PairHybrid(lmp), fsum(nullptr), tsum(nullptr), scaleval(nullptr), scaleidx(nullptr), atomvar(nullptr), atomscale(nullptr)
{
nmaxfsum = -1;
// set comm size needed by this Pair (if atomscaleflag)
comm_forward = 1;
}
/* ---------------------------------------------------------------------- */
@ -195,8 +199,11 @@ void PairHybridScaled::compute(int eflag, int vflag)
} else {
int igroupall = 0;
input->variable->compute_atom(atomvar[m],igroupall,atomscale,1,0);
comm->forward_comm(this);
for (i = 0; i < nall; ++i) {
const double ascale = atomscale[i];
// if (i >= atom->nlocal)
// printf("id = %lld scale = %g\n", atom->tag[i], ascale);
fsum[i][0] += ascale * f[i][0];
fsum[i][1] += ascale * f[i][1];
fsum[i][2] += ascale * f[i][2];
@ -710,3 +717,28 @@ void PairHybridScaled::copy_svector(int itype, int jtype)
}
}
}
/* ---------------------------------------------------------------------- */
int PairHybridScaled::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++] = atomscale[j];
}
return m;
}
/* ---------------------------------------------------------------------- */
void PairHybridScaled::unpack_forward_comm(int n, int first, double *buf)
{
int i,m,last;
m = 0;
last = first + n;
for (i = first; i < last; i++) atomscale[i] = buf[m++];
}