add some calls to utils::errorurl(22)

This commit is contained in:
Axel Kohlmeyer
2025-02-17 23:50:41 -05:00
parent fe5d6b154a
commit 0e07eab97f
23 changed files with 36 additions and 33 deletions

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@ -293,7 +293,7 @@ double ComputePressureBocs::compute_scalar()
{
invoked_scalar = update->ntimestep;
if (update->vflag_global != invoked_scalar)
error->all(FLERR,"Virial was not tallied on needed timestep");
error->all(FLERR, Error::NOLASTLINE, "Virial was not tallied on needed timestep{}", utils::errorurl(22));
// invoke temperature if it hasn't been already
@ -354,7 +354,7 @@ void ComputePressureBocs::compute_vector()
{
invoked_vector = update->ntimestep;
if (update->vflag_global != invoked_vector)
error->all(FLERR,"Virial was not tallied on needed timestep");
error->all(FLERR, Error::NOLASTLINE, "Virial was not tallied on needed timestep{}", utils::errorurl(22));
if (force->kspace && kspace_virial && force->kspace->scalar_pressure_flag)
error->all(FLERR,"Must use 'kspace_modify pressure/scalar no' for "

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@ -133,7 +133,7 @@ void ComputeEfieldAtom::compute_peratom()
invoked_peratom = update->ntimestep;
if (update->vflag_atom != invoked_peratom)
error->all(FLERR, "Per-atom virial was not tallied on needed timestep");
error->all(FLERR, Error::NOLASTLINE, "Per-atom virial was not tallied on needed timestep{}", utils::errorurl(22));
// grow local stress array if necessary
// needs to be atom->nmax in length

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@ -154,7 +154,7 @@ double ComputeTI::compute_scalar()
invoked_scalar = update->ntimestep;
if (update->eflag_global != invoked_scalar)
error->all(FLERR,"Energy was not tallied on needed timestep");
error->all(FLERR, Error::NOLASTLINE, "Energy was not tallied on needed timestep{}", utils::errorurl(22));
const int nlocal = atom->nlocal;
const int * const type = atom->type;

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@ -72,7 +72,7 @@ double ComputePressureAlchemy::compute_scalar()
{
invoked_scalar = update->ntimestep;
if (update->vflag_global != invoked_scalar)
error->all(FLERR, "Virial was not tallied on needed timestep");
error->all(FLERR, Error::NOLASTLINE, "Virial was not tallied on needed timestep{}", utils::errorurl(22));
compute_vector();
@ -92,7 +92,7 @@ void ComputePressureAlchemy::compute_vector()
{
invoked_vector = update->ntimestep;
if (update->vflag_global != invoked_vector)
error->all(FLERR, "Virial was not tallied on needed timestep");
error->all(FLERR, Error::NOLASTLINE, "Virial was not tallied on needed timestep{}", utils::errorurl(22));
int dim = 0;
double *pressure = (double *) fix->extract("pressure", dim);

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@ -66,7 +66,7 @@ double ComputePressureGrem::compute_scalar()
{
invoked_scalar = update->ntimestep;
if (update->vflag_global != invoked_scalar)
error->all(FLERR,"Virial was not tallied on needed timestep");
error->all(FLERR, Error::NOLASTLINE, "Virial was not tallied on needed timestep{}", utils::errorurl(22));
// invoke temperature if it hasn't been already
@ -107,7 +107,7 @@ void ComputePressureGrem::compute_vector()
{
invoked_vector = update->ntimestep;
if (update->vflag_global != invoked_vector)
error->all(FLERR,"Virial was not tallied on needed timestep");
error->all(FLERR, Error::NOLASTLINE, "Virial was not tallied on needed timestep{}", utils::errorurl(22));
if (force->kspace && kspace_virial && force->kspace->scalar_pressure_flag)
error->all(FLERR,"Must use 'kspace_modify pressure/scalar no' for "

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@ -179,7 +179,7 @@ double ComputeForceTally::compute_scalar()
{
invoked_scalar = update->ntimestep;
if ((did_setup != invoked_scalar) || (update->eflag_global != invoked_scalar))
error->all(FLERR, "Stress was not tallied on needed timestep");
error->all(FLERR, Error::NOLASTLINE, "Stress was not tallied on needed timestep{}", utils::errorurl(22));
if ((comm->me == 0) && !force->pair->did_tally_callback())
error->warning(FLERR, "Stress was not tallied by pair style");
@ -198,7 +198,7 @@ void ComputeForceTally::compute_peratom()
{
invoked_peratom = update->ntimestep;
if ((did_setup != invoked_peratom) || (update->eflag_global != invoked_peratom))
error->all(FLERR, "Stress was not tallied on needed timestep");
error->all(FLERR, Error::NOLASTLINE, "Stress was not tallied on needed timestep{}", utils::errorurl(22));
if ((comm->me == 0) && !force->pair->did_tally_callback())
error->warning(FLERR, "Stress was not tallied by pair style");

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@ -205,7 +205,7 @@ void ComputeHeatFluxTally::compute_vector()
{
invoked_vector = update->ntimestep;
if ((did_setup != invoked_vector) || (update->eflag_global != invoked_vector))
error->all(FLERR, "Stress was not tallied on needed timestep");
error->all(FLERR, Error::NOLASTLINE, "Stress was not tallied on needed timestep{}", utils::errorurl(22));
if ((comm->me == 0) && !force->pair->did_tally_callback())
error->warning(FLERR, "Stress was not tallied by pair style");

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@ -191,7 +191,7 @@ double ComputeHeatFluxVirialTally::compute_scalar()
invoked_scalar = update->ntimestep;
if ((did_setup != invoked_scalar) || (update->eflag_global != invoked_scalar))
error->all(FLERR, "Stress was not tallied on needed timestep");
error->all(FLERR, Error::NOLASTLINE, "Stress was not tallied on needed timestep{}", utils::errorurl(22));
if ((comm->me == 0) && !force->pair->did_tally_callback())
error->warning(FLERR, "Stress was not tallied by pair style");
@ -213,7 +213,7 @@ void ComputeHeatFluxVirialTally::compute_peratom()
{
invoked_peratom = update->ntimestep;
if ((did_setup != invoked_peratom) || (update->eflag_global != invoked_peratom))
error->all(FLERR, "Stress was not tallied on needed timestep");
error->all(FLERR, Error::NOLASTLINE, "Stress was not tallied on needed timestep{}", utils::errorurl(22));
if ((comm->me == 0) && !force->pair->did_tally_callback())
error->warning(FLERR, "Stress was not tallied by pair style");

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@ -126,7 +126,7 @@ void ComputePEMolTally::compute_vector()
{
invoked_vector = update->ntimestep;
if ((did_setup != invoked_vector) || (update->eflag_global != invoked_vector))
error->all(FLERR, "Energy was not tallied on needed timestep");
error->all(FLERR, Error::NOLASTLINE, "Energy was not tallied on needed timestep{}", utils::errorurl(22));
if ((comm->me == 0) && !force->pair->did_tally_callback())
error->warning(FLERR, "Energy was not tallied by pair style");

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@ -167,7 +167,7 @@ double ComputePETally::compute_scalar()
{
invoked_scalar = update->ntimestep;
if ((did_setup != invoked_scalar) || (update->eflag_global != invoked_scalar))
error->all(FLERR, "Energy was not tallied on needed timestep");
error->all(FLERR, Error::NOLASTLINE, "Energy was not tallied on needed timestep{}", utils::errorurl(22));
if ((comm->me == 0) && !force->pair->did_tally_callback())
error->warning(FLERR, "Energy was not tallied by pair style");
@ -186,7 +186,7 @@ void ComputePETally::compute_peratom()
{
invoked_peratom = update->ntimestep;
if ((did_setup != invoked_peratom) || (update->eflag_global != invoked_peratom))
error->all(FLERR, "Energy was not tallied on needed timestep");
error->all(FLERR, Error::NOLASTLINE, "Energy was not tallied on needed timestep{}", utils::errorurl(22));
if ((comm->me == 0) && !force->pair->did_tally_callback())
error->warning(FLERR, "Energy was not tallied by pair style");

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@ -202,7 +202,7 @@ double ComputeStressTally::compute_scalar()
{
invoked_scalar = update->ntimestep;
if ((did_setup != invoked_scalar) || (update->eflag_global != invoked_scalar))
error->all(FLERR, "Stress was not tallied on needed timestep");
error->all(FLERR, Error::NOLASTLINE, "Stress was not tallied on needed timestep{}", utils::errorurl(22));
if ((comm->me == 0) && !force->pair->did_tally_callback())
error->warning(FLERR, "Stress was not tallied by pair style");
@ -225,7 +225,7 @@ void ComputeStressTally::compute_peratom()
{
invoked_peratom = update->ntimestep;
if ((did_setup != invoked_peratom) || (update->eflag_global != invoked_peratom))
error->all(FLERR, "Stress was not tallied on needed timestep");
error->all(FLERR, Error::NOLASTLINE, "Stress was not tallied on needed timestep{}", utils::errorurl(22));
if ((comm->me == 0) && !force->pair->did_tally_callback())
error->warning(FLERR, "Stress was not tallied by pair style");

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@ -104,7 +104,7 @@ void ComputePressureUef::compute_vector()
{
invoked_vector = update->ntimestep;
if (update->vflag_global != invoked_vector)
error->all(FLERR,"Virial was not tallied on needed timestep");
error->all(FLERR, Error::NOLASTLINE, "Virial was not tallied on needed timestep{}", utils::errorurl(22));
if (force->kspace && kspace_virial && force->kspace->scalar_pressure_flag)
error->all(FLERR,"Must use 'kspace_modify pressure/scalar no' for "

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@ -69,7 +69,7 @@ void ComputeAngle::compute_vector()
{
invoked_vector = update->ntimestep;
if (update->eflag_global != invoked_vector)
error->all(FLERR, "Energy was not tallied on needed timestep");
error->all(FLERR, Error::NOLASTLINE, "Energy was not tallied on needed timestep{}", utils::errorurl(22));
for (int i = 0; i < nsub; i++) emine[i] = angle->styles[i]->energy;

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@ -68,7 +68,7 @@ void ComputeBond::compute_vector()
{
invoked_vector = update->ntimestep;
if (update->eflag_global != invoked_vector)
error->all(FLERR, "Energy was not tallied on needed timestep");
error->all(FLERR, Error::NOLASTLINE, "Energy was not tallied on needed timestep{}", utils::errorurl(22));
for (int i = 0; i < nsub; i++) emine[i] = bond->styles[i]->energy;

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@ -210,7 +210,7 @@ void ComputeCentroidStressAtom::compute_peratom()
invoked_peratom = update->ntimestep;
if (update->vflag_atom != invoked_peratom)
error->all(FLERR, "Per-atom virial was not tallied on needed timestep");
error->all(FLERR, Error::NOLASTLINE, "Per-atom virial was not tallied on needed timestep{}", utils::errorurl(22));
// grow local stress array if necessary
// needs to be atom->nmax in length

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@ -69,7 +69,7 @@ void ComputeDihedral::compute_vector()
{
invoked_vector = update->ntimestep;
if (update->eflag_global != invoked_vector)
error->all(FLERR, "Energy was not tallied on needed timestep");
error->all(FLERR, Error::NOLASTLINE, "Energy was not tallied on needed timestep{}", utils::errorurl(22));
for (int i = 0; i < nsub; i++) emine[i] = dihedral->styles[i]->energy;

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@ -69,7 +69,7 @@ void ComputeImproper::compute_vector()
{
invoked_vector = update->ntimestep;
if (update->eflag_global != invoked_vector)
error->all(FLERR, "Energy was not tallied on needed timestep");
error->all(FLERR, Error::NOLASTLINE, "Energy was not tallied on needed timestep{}", utils::errorurl(22));
for (int i = 0; i < nsub; i++) emine[i] = improper->styles[i]->energy;

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@ -113,7 +113,8 @@ double ComputePair::compute_scalar()
{
invoked_scalar = update->ntimestep;
if (update->eflag_global != invoked_scalar)
error->all(FLERR, "Energy was not tallied on needed timestep");
error->all(FLERR, Error::NOLASTLINE, "Energy was not tallied on needed timestep{}",
utils::errorurl(22));
double eng;
if (evalue == EPAIR)
@ -133,7 +134,8 @@ void ComputePair::compute_vector()
{
invoked_vector = update->ntimestep;
if (update->eflag_global != invoked_vector)
error->all(FLERR, "Energy was not tallied on needed timestep");
error->all(FLERR, Error::NOLASTLINE, "Energy was not tallied on needed timestep{}",
utils::errorurl(22));
for (int i = 0; i < npair; i++) one[i] = pair->pvector[i];
MPI_Allreduce(one, vector, npair, MPI_DOUBLE, MPI_SUM, world);

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@ -85,7 +85,7 @@ double ComputePE::compute_scalar()
{
invoked_scalar = update->ntimestep;
if (update->eflag_global != invoked_scalar)
error->all(FLERR, "Energy was not tallied on needed timestep");
error->all(FLERR, Error::NOLASTLINE, "Energy was not tallied on needed timestep{}", utils::errorurl(22));
double one = 0.0;
if (pairflag && force->pair) one += force->pair->eng_vdwl + force->pair->eng_coul;

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@ -94,7 +94,7 @@ void ComputePEAtom::compute_peratom()
invoked_peratom = update->ntimestep;
if (update->eflag_atom != invoked_peratom)
error->all(FLERR, "Per-atom energy was not tallied on needed timestep");
error->all(FLERR, Error::NOLASTLINE, "Per-atom energy was not tallied on needed timestep{}", utils::errorurl(22));
// grow local energy array if necessary
// needs to be atom->nmax in length

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@ -235,7 +235,7 @@ double ComputePressure::compute_scalar()
{
invoked_scalar = update->ntimestep;
if (update->vflag_global != invoked_scalar)
error->all(FLERR,"Virial was not tallied on needed timestep");
error->all(FLERR, Error::NOLASTLINE, "Virial was not tallied on needed timestep{}", utils::errorurl(22));
// invoke temperature if it hasn't been already
@ -274,7 +274,7 @@ void ComputePressure::compute_vector()
{
invoked_vector = update->ntimestep;
if (update->vflag_global != invoked_vector)
error->all(FLERR,"Virial was not tallied on needed timestep");
error->all(FLERR, Error::NOLASTLINE, "Virial was not tallied on needed timestep{}", utils::errorurl(22));
if (force->kspace && kspace_virial && force->kspace->scalar_pressure_flag)
error->all(FLERR,"Must use 'kspace_modify pressure/scalar no' for "

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@ -142,7 +142,7 @@ void ComputeStressAtom::compute_peratom()
invoked_peratom = update->ntimestep;
if (update->vflag_atom != invoked_peratom)
error->all(FLERR, "Per-atom virial was not tallied on needed timestep");
error->all(FLERR, Error::NOLASTLINE, "Per-atom virial was not tallied on needed timestep{}", utils::errorurl(22));
// grow local stress array if necessary
// needs to be atom->nmax in length

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@ -1220,7 +1220,7 @@ void Thermo::check_temp(const std::string &keyword)
void Thermo::check_pe(const std::string &keyword)
{
if (update->eflag_global != update->ntimestep)
error->all(FLERR, "Energy was not tallied on needed timestep");
error->all(FLERR, Error::NOLASTLINE, "Energy was not tallied on needed timestep{}", utils::errorurl(22));
if (!pe)
error->all(FLERR, "Thermo keyword {} in variable requires thermo to use/init potential energy",
keyword);
@ -1419,7 +1419,8 @@ int Thermo::evaluate_keyword(const std::string &word, double *answer)
} else if (word == "etail") {
if (update->eflag_global != update->ntimestep)
error->all(FLERR, "Energy was not tallied on needed timestep for thermo keyword etail");
error->all(FLERR, Error::NOLASTLINE, "Energy was not tallied on needed timestep for thermo "
"keyword etail{}", utils::errorurl(22));
compute_etail();
} else if (word == "enthalpy") {