print incompatible pair style warnings in USER-TALLY only on MPI rank 0 (420db445) · Commits · 郑智淋 / lammps

src/USER-TALLY/compute_force_tally.cpp

+31 −7

Original line number	Diff line number	Diff line
		@@ -69,18 +69,42 @@ void ComputeForceTally::init()
		else
		force->pair->add_tally_callback(this);

		if (comm->me == 0) {
		if (force->pair->single_enable == 0 \|\| force->pair->manybody_flag)
		error->warning(FLERR,"Compute force/tally used with incompatible pair style");

		if ((comm->me == 0) && (force->bond \|\| force->angle \|\| force->dihedral
		\|\| force->improper \|\| force->kspace))
		if (force->bond \|\| force->angle \|\| force->dihedral
		\|\| force->improper \|\| force->kspace)
		error->warning(FLERR,"Compute force/tally only called from pair style");

		}
		did_compute = -1;
		}

		/* ---------------------------------------------------------------------- */

		void ComputeForceTally::setup()
		{
		const int ntotal = atom->nlocal + atom->nghost;

		if (atom->nmax > nmax) {
		memory->destroy(fatom);
		nmax = atom->nmax;
		memory->create(fatom,nmax,size_peratom_cols,"force/tally:fatom");
		array_atom = fatom;
		}

		// clear storage as needed

		for (int i=0; i < ntotal; ++i)
		for (int j=0; j < size_peratom_cols; ++j)
		fatom[i][j] = 0.0;

		for (int i=0; i < size_peratom_cols; ++i)
		vector[i] = ftotal[i] = 0.0;
		}

		/* ---------------------------------------------------------------------- */

		void ComputeForceTally::pair_tally_callback(int i, int j, int nlocal, int newton,
		double, double, double fpair,
		double dx, double dy, double dz)
		@@ -197,7 +221,7 @@ double ComputeForceTally::compute_scalar()
		void ComputeForceTally::compute_peratom()
		{
		invoked_peratom = update->ntimestep;
		if ((did_compute != invoked_peratom) \|\| (update->eflag_global != invoked_peratom))
		if (((atom->nlocal > 0) && (did_compute != invoked_peratom)) \|\| (update->eflag_global != invoked_peratom))
		error->all(FLERR,"Energy was not tallied on needed timestep");

		// collect contributions from ghost atoms

src/USER-TALLY/compute_force_tally.h

+1 −0

Original line number	Diff line number	Diff line
		@@ -31,6 +31,7 @@ class ComputeForceTally : public Compute {
		virtual ~ComputeForceTally();

		void init();
		void setup();

		double compute_scalar();
		void compute_peratom();

src/USER-TALLY/compute_heat_flux_tally.cpp

+7 −6

Original line number	Diff line number	Diff line
		@@ -68,13 +68,14 @@ void ComputeHeatFluxTally::init()
		else
		force->pair->add_tally_callback(this);

		if (comm->me == 0) {
		if (force->pair->single_enable == 0 \|\| force->pair->manybody_flag)
		error->warning(FLERR,"Compute heat/flux/tally used with incompatible pair style");

		if ((comm->me == 0) && (force->bond \|\| force->angle \|\| force->dihedral
		\|\| force->improper \|\| force->kspace))
		if (force->bond \|\| force->angle \|\| force->dihedral
		\|\| force->improper \|\| force->kspace)
		error->warning(FLERR,"Compute heat/flux/tally only called from pair style");

		}
		did_compute = -1;
		}

src/USER-TALLY/compute_pe_mol_tally.cpp

+7 −6

Original line number	Diff line number	Diff line
		@@ -66,13 +66,14 @@ void ComputePEMolTally::init()
		if (atom->molecule_flag == 0)
		error->all(FLERR,"Compute pe/mol/tally requires molecule IDs");

		if (comm->me == 0) {
		if (force->pair->single_enable == 0 \|\| force->pair->manybody_flag)
		error->warning(FLERR,"Compute pe/mol/tally used with incompatible pair style");

		if ((comm->me == 0) && (force->bond \|\| force->angle \|\| force->dihedral
		\|\| force->improper \|\| force->kspace))
		if (force->bond \|\| force->angle \|\| force->dihedral
		\|\| force->improper \|\| force->kspace)
		error->warning(FLERR,"Compute pe/mol/tally only called from pair style");

		}
		did_compute = -1;
		}

src/USER-TALLY/compute_pe_tally.cpp

+7 −6

Original line number	Diff line number	Diff line
		@@ -68,13 +68,14 @@ void ComputePETally::init()
		else
		force->pair->add_tally_callback(this);

		if (comm->me == 0) {
		if (force->pair->single_enable == 0 \|\| force->pair->manybody_flag)
		error->warning(FLERR,"Compute pe/tally used with incompatible pair style");

		if ((comm->me == 0) && (force->bond \|\| force->angle \|\| force->dihedral
		\|\| force->improper \|\| force->kspace))
		if (force->bond \|\| force->angle \|\| force->dihedral
		\|\| force->improper \|\| force->kspace)
		error->warning(FLERR,"Compute pe/tally only called from pair style");

		}
		did_compute = -1;
		}

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