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Reimplement warning through fix qtpie/reaxff

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This commit is contained in:
Navraj Lalli
2025-03-19 10:23:22 +00:00
parent 056733fb1f
commit 5bcfc35cd1
3 changed files with 5 additions and 61 deletions
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60
src/REAXFF/fix_qeqr_reaxff.cpp
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@ -56,66 +56,6 @@ FixQEqrReaxFF::FixQEqrReaxFF(LAMMPS *lmp, int narg, char **arg) :
{
}
void FixQEqrReaxFF::init()
{
if (!atom->q_flag)
error->all(FLERR,"Fix {} requires atom attribute q", style);
if (group->count(igroup) == 0)
error->all(FLERR,"Fix {} group has no atoms", style);
// compute net charge and print warning if too large
double qsum_local = 0.0, qsum = 0.0;
for (int i = 0; i < atom->nlocal; i++) {
if (atom->mask[i] & groupbit)
qsum_local += atom->q[i];
}
MPI_Allreduce(&qsum_local,&qsum,1,MPI_DOUBLE,MPI_SUM,world);
if ((comm->me == 0) && (fabs(qsum) > QSUMSMALL))
error->warning(FLERR,"Fix {} group is not charge neutral, net charge = {:.8}" + utils::errorurl(29), style, qsum);
// get pointer to fix efield if present. there may be at most one instance of fix efield in use.
efield = nullptr;
auto fixes = modify->get_fix_by_style("^efield");
if (fixes.size() == 1) efield = dynamic_cast<FixEfield *>(fixes.front());
else if (fixes.size() > 1)
error->all(FLERR, "There may be only one fix efield instance used with fix {}", style);
// ensure that fix efield is properly initialized before accessing its data and check some settings
if (efield) {
efield->init();
if (strcmp(update->unit_style,"real") != 0)
error->all(FLERR,"Must use unit_style real with fix {} and external fields", style);
if (efield->groupbit != 1){ // if efield is not applied to all atoms
error->all(FLERR,"Must use group id all for fix efield when using fix {}", style);
}
if (efield->region){ // if efield is not applied to all atoms
error->all(FLERR,"Keyword region not supported for fix efield when using fix {}", style);
}
if (efield->varflag == FixEfield::ATOM && efield->pstyle != FixEfield::ATOM)
error->all(FLERR,"Atom-style external electric field requires atom-style "
"potential variable when used with fix {}", style);
} else
if (comm->me == 0)
error->warning(FLERR, "Use fix qeq/reaxff instead of fix {} when not using fix efield",
style);
// we need a half neighbor list w/ Newton off
// built whenever re-neighboring occurs
neighbor->add_request(this, NeighConst::REQ_NEWTON_OFF);
init_shielding();
init_taper();
if (utils::strmatch(update->integrate_style,"^respa"))
nlevels_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels;
}
/* ---------------------------------------------------------------------- */
void FixQEqrReaxFF::calc_chi_eff()

1
src/REAXFF/fix_qeqr_reaxff.h
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@ -27,7 +27,6 @@ namespace LAMMPS_NS {
class FixQEqrReaxFF : public FixQtpieReaxFF {
public:
FixQEqrReaxFF(class LAMMPS *, int, char **);
void init() override;
protected:
void calc_chi_eff() override;

5
src/REAXFF/fix_qtpie_reaxff.cpp
View File

@ -487,8 +487,13 @@ void FixQtpieReaxFF::init()
if (efield->varflag == FixEfield::ATOM && efield->pstyle != FixEfield::ATOM)
error->all(FLERR,"Atom-style external electric field requires atom-style "
"potential variable when used with fix {}", style);
} else {
if (utils::strmatch(style,"^qeqr/reax") && comm->me == 0)
error->warning(FLERR, "Use fix qeq/reaxff instead of fix {} when not using fix efield\n",
style);
}
// we need a half neighbor list w/ Newton off
// built whenever re-neighboring occurs