ICODE-ADC/lammps
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use safe version of Domain::minimum_image() for large image flag counts.

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This commit is contained in:
Axel Kohlmeyer
2024-12-15 18:20:38 -05:00
parent a6d53d8d13
commit 5ffbf3934b
3 changed files with 3 additions and 3 deletions
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2
src/COLVARS/colvarproxy_lammps.cpp
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@ -204,7 +204,7 @@ cvm::rvector colvarproxy_lammps::position_distance(cvm::atom_pos const &pos1,
double xtmp = pos2.x - pos1.x;
double ytmp = pos2.y - pos1.y;
double ztmp = pos2.z - pos1.z;
_lmp->domain->minimum_image(xtmp,ytmp,ztmp);
_lmp->domain->minimum_image_big(xtmp,ytmp,ztmp);
return {xtmp, ytmp, ztmp};
}

2
src/PHONON/fix_phonon.cpp
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@ -400,7 +400,7 @@ void FixPhonon::end_of_step()
ndim = sysdim;
for (i = 1; i < nucell; ++i) {
for (idim = 0; idim < sysdim; ++idim) dist2orig[idim] = Rnow[idx][ndim++] - Rnow[idx][idim];
domain->minimum_image(dist2orig);
domain->minimum_image_big(dist2orig);
for (idim = 0; idim < sysdim; ++idim) basis[i][idim] += dist2orig[idim];
}
}

2
src/RIGID/fix_ehex.cpp
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@ -434,7 +434,7 @@ bool FixEHEX::check_cluster(tagint *shake_atom, int n, Region *region)
// take into account pbc
domain->minimum_image(xtemp);
domain->minimum_image_big(xtemp);
for (int k = 0; k < 3; k++) xcom[k] += mi * (x[lid[0]][k] + xtemp[k]);
}