add some calls to utils::errorurl(22)
This commit is contained in:
@ -293,7 +293,7 @@ double ComputePressureBocs::compute_scalar()
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{
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invoked_scalar = update->ntimestep;
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if (update->vflag_global != invoked_scalar)
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error->all(FLERR,"Virial was not tallied on needed timestep");
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error->all(FLERR, Error::NOLASTLINE, "Virial was not tallied on needed timestep{}", utils::errorurl(22));
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// invoke temperature if it hasn't been already
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@ -354,7 +354,7 @@ void ComputePressureBocs::compute_vector()
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{
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invoked_vector = update->ntimestep;
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if (update->vflag_global != invoked_vector)
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error->all(FLERR,"Virial was not tallied on needed timestep");
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error->all(FLERR, Error::NOLASTLINE, "Virial was not tallied on needed timestep{}", utils::errorurl(22));
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if (force->kspace && kspace_virial && force->kspace->scalar_pressure_flag)
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error->all(FLERR,"Must use 'kspace_modify pressure/scalar no' for "
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@ -133,7 +133,7 @@ void ComputeEfieldAtom::compute_peratom()
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invoked_peratom = update->ntimestep;
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if (update->vflag_atom != invoked_peratom)
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error->all(FLERR, "Per-atom virial was not tallied on needed timestep");
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error->all(FLERR, Error::NOLASTLINE, "Per-atom virial was not tallied on needed timestep{}", utils::errorurl(22));
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// grow local stress array if necessary
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// needs to be atom->nmax in length
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@ -154,7 +154,7 @@ double ComputeTI::compute_scalar()
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invoked_scalar = update->ntimestep;
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if (update->eflag_global != invoked_scalar)
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error->all(FLERR,"Energy was not tallied on needed timestep");
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error->all(FLERR, Error::NOLASTLINE, "Energy was not tallied on needed timestep{}", utils::errorurl(22));
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const int nlocal = atom->nlocal;
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const int * const type = atom->type;
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@ -72,7 +72,7 @@ double ComputePressureAlchemy::compute_scalar()
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{
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invoked_scalar = update->ntimestep;
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if (update->vflag_global != invoked_scalar)
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error->all(FLERR, "Virial was not tallied on needed timestep");
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error->all(FLERR, Error::NOLASTLINE, "Virial was not tallied on needed timestep{}", utils::errorurl(22));
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compute_vector();
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@ -92,7 +92,7 @@ void ComputePressureAlchemy::compute_vector()
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{
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invoked_vector = update->ntimestep;
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if (update->vflag_global != invoked_vector)
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error->all(FLERR, "Virial was not tallied on needed timestep");
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error->all(FLERR, Error::NOLASTLINE, "Virial was not tallied on needed timestep{}", utils::errorurl(22));
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int dim = 0;
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double *pressure = (double *) fix->extract("pressure", dim);
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@ -66,7 +66,7 @@ double ComputePressureGrem::compute_scalar()
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{
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invoked_scalar = update->ntimestep;
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if (update->vflag_global != invoked_scalar)
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error->all(FLERR,"Virial was not tallied on needed timestep");
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error->all(FLERR, Error::NOLASTLINE, "Virial was not tallied on needed timestep{}", utils::errorurl(22));
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// invoke temperature if it hasn't been already
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@ -107,7 +107,7 @@ void ComputePressureGrem::compute_vector()
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{
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invoked_vector = update->ntimestep;
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if (update->vflag_global != invoked_vector)
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error->all(FLERR,"Virial was not tallied on needed timestep");
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error->all(FLERR, Error::NOLASTLINE, "Virial was not tallied on needed timestep{}", utils::errorurl(22));
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if (force->kspace && kspace_virial && force->kspace->scalar_pressure_flag)
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error->all(FLERR,"Must use 'kspace_modify pressure/scalar no' for "
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@ -179,7 +179,7 @@ double ComputeForceTally::compute_scalar()
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{
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invoked_scalar = update->ntimestep;
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if ((did_setup != invoked_scalar) || (update->eflag_global != invoked_scalar))
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error->all(FLERR, "Stress was not tallied on needed timestep");
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error->all(FLERR, Error::NOLASTLINE, "Stress was not tallied on needed timestep{}", utils::errorurl(22));
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if ((comm->me == 0) && !force->pair->did_tally_callback())
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error->warning(FLERR, "Stress was not tallied by pair style");
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@ -198,7 +198,7 @@ void ComputeForceTally::compute_peratom()
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{
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invoked_peratom = update->ntimestep;
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if ((did_setup != invoked_peratom) || (update->eflag_global != invoked_peratom))
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error->all(FLERR, "Stress was not tallied on needed timestep");
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error->all(FLERR, Error::NOLASTLINE, "Stress was not tallied on needed timestep{}", utils::errorurl(22));
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if ((comm->me == 0) && !force->pair->did_tally_callback())
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error->warning(FLERR, "Stress was not tallied by pair style");
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@ -205,7 +205,7 @@ void ComputeHeatFluxTally::compute_vector()
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{
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invoked_vector = update->ntimestep;
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if ((did_setup != invoked_vector) || (update->eflag_global != invoked_vector))
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error->all(FLERR, "Stress was not tallied on needed timestep");
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error->all(FLERR, Error::NOLASTLINE, "Stress was not tallied on needed timestep{}", utils::errorurl(22));
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if ((comm->me == 0) && !force->pair->did_tally_callback())
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error->warning(FLERR, "Stress was not tallied by pair style");
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@ -191,7 +191,7 @@ double ComputeHeatFluxVirialTally::compute_scalar()
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invoked_scalar = update->ntimestep;
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if ((did_setup != invoked_scalar) || (update->eflag_global != invoked_scalar))
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error->all(FLERR, "Stress was not tallied on needed timestep");
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error->all(FLERR, Error::NOLASTLINE, "Stress was not tallied on needed timestep{}", utils::errorurl(22));
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if ((comm->me == 0) && !force->pair->did_tally_callback())
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error->warning(FLERR, "Stress was not tallied by pair style");
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@ -213,7 +213,7 @@ void ComputeHeatFluxVirialTally::compute_peratom()
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{
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invoked_peratom = update->ntimestep;
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if ((did_setup != invoked_peratom) || (update->eflag_global != invoked_peratom))
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error->all(FLERR, "Stress was not tallied on needed timestep");
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error->all(FLERR, Error::NOLASTLINE, "Stress was not tallied on needed timestep{}", utils::errorurl(22));
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if ((comm->me == 0) && !force->pair->did_tally_callback())
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error->warning(FLERR, "Stress was not tallied by pair style");
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@ -126,7 +126,7 @@ void ComputePEMolTally::compute_vector()
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{
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invoked_vector = update->ntimestep;
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if ((did_setup != invoked_vector) || (update->eflag_global != invoked_vector))
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error->all(FLERR, "Energy was not tallied on needed timestep");
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error->all(FLERR, Error::NOLASTLINE, "Energy was not tallied on needed timestep{}", utils::errorurl(22));
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if ((comm->me == 0) && !force->pair->did_tally_callback())
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error->warning(FLERR, "Energy was not tallied by pair style");
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@ -167,7 +167,7 @@ double ComputePETally::compute_scalar()
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{
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invoked_scalar = update->ntimestep;
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if ((did_setup != invoked_scalar) || (update->eflag_global != invoked_scalar))
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error->all(FLERR, "Energy was not tallied on needed timestep");
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error->all(FLERR, Error::NOLASTLINE, "Energy was not tallied on needed timestep{}", utils::errorurl(22));
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if ((comm->me == 0) && !force->pair->did_tally_callback())
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error->warning(FLERR, "Energy was not tallied by pair style");
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@ -186,7 +186,7 @@ void ComputePETally::compute_peratom()
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{
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invoked_peratom = update->ntimestep;
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if ((did_setup != invoked_peratom) || (update->eflag_global != invoked_peratom))
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error->all(FLERR, "Energy was not tallied on needed timestep");
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error->all(FLERR, Error::NOLASTLINE, "Energy was not tallied on needed timestep{}", utils::errorurl(22));
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if ((comm->me == 0) && !force->pair->did_tally_callback())
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error->warning(FLERR, "Energy was not tallied by pair style");
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@ -202,7 +202,7 @@ double ComputeStressTally::compute_scalar()
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{
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invoked_scalar = update->ntimestep;
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if ((did_setup != invoked_scalar) || (update->eflag_global != invoked_scalar))
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error->all(FLERR, "Stress was not tallied on needed timestep");
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error->all(FLERR, Error::NOLASTLINE, "Stress was not tallied on needed timestep{}", utils::errorurl(22));
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if ((comm->me == 0) && !force->pair->did_tally_callback())
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error->warning(FLERR, "Stress was not tallied by pair style");
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@ -225,7 +225,7 @@ void ComputeStressTally::compute_peratom()
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{
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invoked_peratom = update->ntimestep;
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if ((did_setup != invoked_peratom) || (update->eflag_global != invoked_peratom))
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error->all(FLERR, "Stress was not tallied on needed timestep");
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error->all(FLERR, Error::NOLASTLINE, "Stress was not tallied on needed timestep{}", utils::errorurl(22));
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if ((comm->me == 0) && !force->pair->did_tally_callback())
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error->warning(FLERR, "Stress was not tallied by pair style");
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@ -104,7 +104,7 @@ void ComputePressureUef::compute_vector()
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{
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invoked_vector = update->ntimestep;
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if (update->vflag_global != invoked_vector)
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error->all(FLERR,"Virial was not tallied on needed timestep");
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error->all(FLERR, Error::NOLASTLINE, "Virial was not tallied on needed timestep{}", utils::errorurl(22));
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if (force->kspace && kspace_virial && force->kspace->scalar_pressure_flag)
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error->all(FLERR,"Must use 'kspace_modify pressure/scalar no' for "
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@ -69,7 +69,7 @@ void ComputeAngle::compute_vector()
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{
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invoked_vector = update->ntimestep;
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if (update->eflag_global != invoked_vector)
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error->all(FLERR, "Energy was not tallied on needed timestep");
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error->all(FLERR, Error::NOLASTLINE, "Energy was not tallied on needed timestep{}", utils::errorurl(22));
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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()
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{
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invoked_vector = update->ntimestep;
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if (update->eflag_global != invoked_vector)
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error->all(FLERR, "Energy was not tallied on needed timestep");
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error->all(FLERR, Error::NOLASTLINE, "Energy was not tallied on needed timestep{}", utils::errorurl(22));
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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()
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invoked_peratom = update->ntimestep;
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if (update->vflag_atom != invoked_peratom)
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error->all(FLERR, "Per-atom virial was not tallied on needed timestep");
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error->all(FLERR, Error::NOLASTLINE, "Per-atom virial was not tallied on needed timestep{}", utils::errorurl(22));
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// grow local stress array if necessary
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// needs to be atom->nmax in length
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@ -69,7 +69,7 @@ void ComputeDihedral::compute_vector()
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{
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invoked_vector = update->ntimestep;
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if (update->eflag_global != invoked_vector)
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error->all(FLERR, "Energy was not tallied on needed timestep");
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error->all(FLERR, Error::NOLASTLINE, "Energy was not tallied on needed timestep{}", utils::errorurl(22));
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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()
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{
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invoked_vector = update->ntimestep;
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if (update->eflag_global != invoked_vector)
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error->all(FLERR, "Energy was not tallied on needed timestep");
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error->all(FLERR, Error::NOLASTLINE, "Energy was not tallied on needed timestep{}", utils::errorurl(22));
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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()
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{
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invoked_scalar = update->ntimestep;
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if (update->eflag_global != invoked_scalar)
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error->all(FLERR, "Energy was not tallied on needed timestep");
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error->all(FLERR, Error::NOLASTLINE, "Energy was not tallied on needed timestep{}",
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utils::errorurl(22));
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double eng;
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if (evalue == EPAIR)
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@ -133,7 +134,8 @@ void ComputePair::compute_vector()
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{
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invoked_vector = update->ntimestep;
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if (update->eflag_global != invoked_vector)
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error->all(FLERR, "Energy was not tallied on needed timestep");
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error->all(FLERR, Error::NOLASTLINE, "Energy was not tallied on needed timestep{}",
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utils::errorurl(22));
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for (int i = 0; i < npair; i++) one[i] = pair->pvector[i];
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MPI_Allreduce(one, vector, npair, MPI_DOUBLE, MPI_SUM, world);
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@ -85,7 +85,7 @@ double ComputePE::compute_scalar()
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{
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invoked_scalar = update->ntimestep;
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if (update->eflag_global != invoked_scalar)
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error->all(FLERR, "Energy was not tallied on needed timestep");
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error->all(FLERR, Error::NOLASTLINE, "Energy was not tallied on needed timestep{}", utils::errorurl(22));
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double one = 0.0;
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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()
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invoked_peratom = update->ntimestep;
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if (update->eflag_atom != invoked_peratom)
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error->all(FLERR, "Per-atom energy was not tallied on needed timestep");
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error->all(FLERR, Error::NOLASTLINE, "Per-atom energy was not tallied on needed timestep{}", utils::errorurl(22));
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// grow local energy array if necessary
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// needs to be atom->nmax in length
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@ -235,7 +235,7 @@ double ComputePressure::compute_scalar()
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{
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invoked_scalar = update->ntimestep;
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if (update->vflag_global != invoked_scalar)
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error->all(FLERR,"Virial was not tallied on needed timestep");
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error->all(FLERR, Error::NOLASTLINE, "Virial was not tallied on needed timestep{}", utils::errorurl(22));
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// invoke temperature if it hasn't been already
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@ -274,7 +274,7 @@ void ComputePressure::compute_vector()
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{
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invoked_vector = update->ntimestep;
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if (update->vflag_global != invoked_vector)
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error->all(FLERR,"Virial was not tallied on needed timestep");
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error->all(FLERR, Error::NOLASTLINE, "Virial was not tallied on needed timestep{}", utils::errorurl(22));
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if (force->kspace && kspace_virial && force->kspace->scalar_pressure_flag)
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error->all(FLERR,"Must use 'kspace_modify pressure/scalar no' for "
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@ -142,7 +142,7 @@ void ComputeStressAtom::compute_peratom()
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invoked_peratom = update->ntimestep;
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if (update->vflag_atom != invoked_peratom)
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error->all(FLERR, "Per-atom virial was not tallied on needed timestep");
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error->all(FLERR, Error::NOLASTLINE, "Per-atom virial was not tallied on needed timestep{}", utils::errorurl(22));
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// grow local stress array if necessary
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// needs to be atom->nmax in length
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@ -1220,7 +1220,7 @@ void Thermo::check_temp(const std::string &keyword)
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void Thermo::check_pe(const std::string &keyword)
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{
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if (update->eflag_global != update->ntimestep)
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error->all(FLERR, "Energy was not tallied on needed timestep");
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error->all(FLERR, Error::NOLASTLINE, "Energy was not tallied on needed timestep{}", utils::errorurl(22));
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if (!pe)
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error->all(FLERR, "Thermo keyword {} in variable requires thermo to use/init potential energy",
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keyword);
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@ -1419,7 +1419,8 @@ int Thermo::evaluate_keyword(const std::string &word, double *answer)
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} else if (word == "etail") {
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if (update->eflag_global != update->ntimestep)
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error->all(FLERR, "Energy was not tallied on needed timestep for thermo keyword etail");
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error->all(FLERR, Error::NOLASTLINE, "Energy was not tallied on needed timestep for thermo "
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"keyword etail{}", utils::errorurl(22));
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compute_etail();
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} else if (word == "enthalpy") {
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Reference in New Issue
Block a user