Remove pair_kim support for partialVirial - do it w/fdotr (90a9b7cc) · Commits · 郑智淋 / lammps

src/KIM/pair_kim.cpp

+26 −72

Original line number	Diff line number	Diff line
		@@ -57,7 +57,6 @@ PairKIM::PairKIM(LAMMPS *lmp) :
		pargs(NULL),
		kim_model_support_for_energy(KIM::SUPPORT_STATUS::notSupported),
		kim_model_support_for_forces(KIM::SUPPORT_STATUS::notSupported),
		kim_model_support_for_virial(KIM::SUPPORT_STATUS::notSupported),
		kim_model_support_for_particleEnergy(KIM::SUPPORT_STATUS::notSupported),
		kim_model_support_for_particleVirial(KIM::SUPPORT_STATUS::notSupported),
		lmps_local_tot_num_atoms(0),
		@@ -78,6 +77,9 @@ PairKIM::PairKIM(LAMMPS *lmp) :
		single_enable = 0; // We do not provide the Single() function
		restartinfo = 0; // We do not write any restart info
		one_coeff = 1; // We only allow one coeff * * call
		// set to 1, regardless use of fdotr, to avoid ev_set()'s futzing with
		// vflag_global
		no_virial_fdotr_compute = 1;

		// BEGIN: initial values that determine the KIM state
		// (used by kim_free(), etc.)
		@@ -197,25 +199,21 @@ void PairKIM::compute(int eflag , int vflag)
		kimerror = pkim->Compute(pargs);
		if (kimerror) error->all(FLERR,"KIM Compute returned error");

		// assemble force and particleVirial if needed
		if (!lmps_using_newton) comm->reverse_comm_pair(this);

		if ((no_virial_fdotr_compute == 1) && (vflag_global))
		{ // flip sign and order of virial if KIM is computing it
		for (int i = 0; i < 3; ++i) virial[i] = -1.0*virial[i];
		double tmp = virial[3];
		virial[3] = -virial[5];
		virial[4] = -virial[4];
		virial[5] = -tmp;
		// compute virial before reverse comm!
		if (vflag_global)
		{
		virial_fdotr_compute();
		}
		else
		{ // compute virial via LAMMPS fdotr mechanism
		if (vflag_fdotr) virial_fdotr_compute();

		// if newton is off, perform reverse comm
		if (!lmps_using_newton)
		{
		comm->reverse_comm_pair(this);
		}

		if ((kim_model_support_for_particleVirial !=
		KIM::SUPPORT_STATUS::notSupported) &&
		(vflag_atom))
		if ((vflag_atom) &&
		(kim_model_support_for_particleVirial !=
		KIM::SUPPORT_STATUS::notSupported))
		{ // flip sign and order of virial if KIM is computing it
		double tmp;
		for (int i = 0; i < nall; ++i)
		@@ -266,9 +264,8 @@ void PairKIM::settings(int narg, char **arg)
		++settings_call_count;
		init_style_call_count = 0;

		if (narg != 2) error->all(FLERR,"Illegal pair_style command");
		// arg[0] is the virial handling option: "LAMMPSvirial" or "KIMvirial"
		// arg[1] is the KIM Model name
		if (narg != 1) error->all(FLERR,"Illegal pair_style command");
		// arg[0] is the KIM Model name

		lmps_using_molecular = (atom->molecular > 0);

		@@ -289,35 +286,18 @@ void PairKIM::settings(int narg, char **arg)
		set_lmps_flags();

		// set KIM Model name
		int nmlen = strlen(arg[1]);
		int nmlen = strlen(arg[0]);
		if (kim_modelname != 0)
		{
		delete [] kim_modelname;
		kim_modelname = 0;
		}
		kim_modelname = new char[nmlen+1];
		strcpy(kim_modelname, arg[1]);
		strcpy(kim_modelname, arg[0]);

		// initialize KIM Model
		kim_init();

		// set virial handling
		if (strcmp(arg[0],"KIMvirial") == 0)
		{
		if (kim_model_support_for_virial == KIM::SUPPORT_STATUS::notSupported)
		no_virial_fdotr_compute = 0;
		else
		no_virial_fdotr_compute = 1;
		}
		else if (strcmp(arg[0],"LAMMPSvirial") == 0)
		{
		no_virial_fdotr_compute = 0;
		}
		else
		{
		error->all(FLERR,"Unrecognized virial argument in pair_style command");
		}

		return;
		}

		@@ -458,13 +438,11 @@ void PairKIM::init_style()
		if (half_list_hints[i])
		{
		neighbor->requests[irequest]->half = 1;
		if (! lmps_using_newton) neighbor->requests[irequest]->newton = 2;
		neighbor->requests[irequest]->full = 0;
		}
		else
		{
		neighbor->requests[irequest]->half = 0;
		if (! lmps_using_newton) neighbor->requests[irequest]->newton = 0;
		neighbor->requests[irequest]->full = 1;
		}
		if (padding_neighbor_hints[i])
		@@ -476,6 +454,9 @@ void PairKIM::init_style()
		neighbor->requests[irequest]->ghost = 1;

		}
		// always want all owned/ghost pairs
		neighbor->requests[irequest]->newton = 2;
		// set cutoff
		neighbor->requests[irequest]->cut = 1;
		neighbor->requests[irequest]->cutoff
		= kim_cutoff_values[i] + neighbor->skin;
		@@ -737,7 +718,6 @@ void PairKIM::kim_init()
		error->all(FLERR,"KIM ModelCreate failed");
		else {
		if (!requestedUnitsAccepted) {
		// @@@ error for now. Fix as needed
		error->all(FLERR,"KIM Model did not accept the requested unit system");
		}

		@@ -857,27 +837,6 @@ void PairKIM::set_argument_pointers()
		&(vatom[0][0]));
		}

		// Set KIM pointer appropriately for virial

		if (kim_model_support_for_virial == required)
		{
		kimerror = kimerror \|\| pargs->SetArgumentPointer(partialVirial,
		&(virial[0]));
		}
		else if ((kim_model_support_for_virial == optional) &&
		(no_virial_fdotr_compute == 1) &&
		(vflag_global))
		{
		kimerror = kimerror \|\| pargs->SetArgumentPointer(partialVirial,
		&(virial[0]));
		}
		else if (kim_model_support_for_virial == optional)
		{
		kimerror = kimerror \|\| pargs->SetArgumentPointer(
		partialVirial,
		reinterpret_cast<double * const>(NULL));
		}

		if (kimerror)
		{
		error->all(FLERR,"Unable to set KIM argument pointers");
		@@ -966,15 +925,16 @@ void PairKIM::set_kim_model_has_flags()
		kim_model_support_for_energy = supportStatus;
		else if (computeArgumentName == partialForces)
		kim_model_support_for_forces = supportStatus;
		else if (computeArgumentName == partialVirial)
		kim_model_support_for_virial = supportStatus;
		else if (computeArgumentName == partialParticleEnergy)
		kim_model_support_for_particleEnergy = supportStatus;
		else if (computeArgumentName == partialParticleVirial)
		kim_model_support_for_particleVirial = supportStatus;
		else if (supportStatus == required)
		{
		error->all(FLERR,"KIM Model requires unsupported compute argument");
		std::stringstream msg;
		msg << "KIM Model requires unsupported compute argument: "
		<< computeArgumentName.String();
		error->all(FLERR, msg.str().c_str());
		}
		}

		@@ -986,12 +946,6 @@ void PairKIM::set_kim_model_has_flags()
		error->warning(FLERR,"KIM Model does not provide `partialForce'; "
		"Forces will be zero");

		if (kim_model_support_for_virial == notSupported)
		{
		error->warning(FLERR,"KIM Model does not provide `partialVirial'. "
		"pair_kim will always use `LAMMPSvirial' option.");
		}

		if (kim_model_support_for_particleEnergy == notSupported)
		error->warning(FLERR,"KIM Model does not provide `partialParticleEnergy'; "
		"energy per atom will be zero");

src/KIM/pair_kim.h

+1 −1

Original line number	Diff line number	Diff line
		@@ -32,6 +32,7 @@ PairStyle(kim,PairKIM)
		class KIM_API_model;
		#include "pair.h"
		#include "KIM_SimulatorHeaders.hpp"
		#include <sstream>


		namespace LAMMPS_NS {
		@@ -90,7 +91,6 @@ namespace LAMMPS_NS {
		// values set in set_kim_model_has_flags(), called by kim_init()
		KIM::SupportStatus kim_model_support_for_energy;
		KIM::SupportStatus kim_model_support_for_forces;
		KIM::SupportStatus kim_model_support_for_virial;
		KIM::SupportStatus kim_model_support_for_particleEnergy;
		KIM::SupportStatus kim_model_support_for_particleVirial;

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