Merge pull request #2214 from akohlmey/kspace-tests (9e96b717) · Commits · 郑智淋 / lammps

src/CORESHELL/pair_born_coul_long_cs.cpp

+1 −0

Original line number	Diff line number	Diff line
		@@ -41,6 +41,7 @@ using namespace LAMMPS_NS;
		PairBornCoulLongCS::PairBornCoulLongCS(LAMMPS *lmp) : PairBornCoulLong(lmp)
		{
		ewaldflag = pppmflag = 1;
		single_enable = 0; // TODO: single function does not match compute
		ftable = NULL;
		writedata = 1;
		}

src/CORESHELL/pair_coul_long_cs.cpp

+1 −0

Original line number	Diff line number	Diff line
		@@ -41,6 +41,7 @@ using namespace LAMMPS_NS;
		PairCoulLongCS::PairCoulLongCS(LAMMPS *lmp) : PairCoulLong(lmp)
		{
		ewaldflag = pppmflag = 1;
		single_enable = 0; // TODO: single function does not match compute
		ftable = NULL;
		qdist = 0.0;
		}

src/CORESHELL/pair_lj_class2_coul_long_cs.cpp

+1 −0

Original line number	Diff line number	Diff line
		@@ -38,6 +38,7 @@ PairLJClass2CoulLongCS::PairLJClass2CoulLongCS(LAMMPS *lmp) : PairLJClass2CoulLo
		{
		ewaldflag = pppmflag = 1;
		respa_enable = 0; // TODO: r-RESPA handling is inconsistent and thus disabled until fixed
		single_enable = 0; // TODO: single function does not match compute
		writedata = 1;
		ftable = NULL;
		}

src/CORESHELL/pair_lj_cut_coul_long_cs.cpp

+1 −0

Original line number	Diff line number	Diff line
		@@ -42,6 +42,7 @@ PairLJCutCoulLongCS::PairLJCutCoulLongCS(LAMMPS *lmp) : PairLJCutCoulLong(lmp)
		{
		ewaldflag = pppmflag = 1;
		respa_enable = 0; // TODO: r-RESPA handling is inconsistent and thus disabled until fixed
		single_enable = 0; // TODO: single function does not match compute
		writedata = 1;
		ftable = NULL;
		qdist = 0.0;

src/KIM/pair_kim.cpp

+6 −5

Original line number	Diff line number	Diff line
		@@ -158,6 +158,7 @@ PairKIM::~PairKIM()
		memory->destroy(setflag);
		memory->destroy(cutsq);
		delete [] lmps_map_species_to_unique;
		lmps_map_species_to_unique = nullptr;
		}

		// clean up neighborlist pointers
		@@ -792,7 +793,7 @@ int PairKIM::get_neigh(void const * const dataObject,
		int const ** const neighborsOfParticle)
		{
		PairKIM const * const Model
		= reinterpret_cast<PairKIM const * const>(dataObject);
		= reinterpret_cast<PairKIM const *>(dataObject);

		if (numberOfNeighborLists != Model->kim_number_of_neighbor_lists)
		return true;
		@@ -926,7 +927,7 @@ void PairKIM::set_argument_pointers()
		kimerror = kimerror \|\|
		KIM_ComputeArguments_SetArgumentPointerDouble(
		pargs,KIM_COMPUTE_ARGUMENT_NAME_partialEnergy,
		static_cast<double * const>(NULL));
		static_cast<double *>(NULL));
		}
		}

		@@ -947,7 +948,7 @@ void PairKIM::set_argument_pointers()
		kimerror = kimerror \|\| KIM_ComputeArguments_SetArgumentPointerDouble(
		pargs,
		KIM_COMPUTE_ARGUMENT_NAME_partialParticleEnergy,
		static_cast<double * const>(NULL));
		static_cast<double *>(NULL));
		} else if (KIM_SupportStatus_NotEqual(kim_model_support_for_particleEnergy,
		KIM_SUPPORT_STATUS_notSupported)) {
		kimerror = kimerror \|\| KIM_ComputeArguments_SetArgumentPointerDouble(
		@@ -960,7 +961,7 @@ void PairKIM::set_argument_pointers()
		kimerror = kimerror \|\| KIM_ComputeArguments_SetArgumentPointerDouble(
		pargs,
		KIM_COMPUTE_ARGUMENT_NAME_partialForces,
		static_cast<double * const>(NULL));
		static_cast<double *>(NULL));
		} else {
		kimerror = kimerror \|\| KIM_ComputeArguments_SetArgumentPointerDouble(
		pargs, KIM_COMPUTE_ARGUMENT_NAME_partialForces, &(atom->f[0][0]));
		@@ -983,7 +984,7 @@ void PairKIM::set_argument_pointers()
		kimerror = kimerror \|\| KIM_ComputeArguments_SetArgumentPointerDouble(
		pargs,
		KIM_COMPUTE_ARGUMENT_NAME_partialParticleVirial,
		static_cast<double * const>(NULL));
		static_cast<double *>(NULL));
		} else if (KIM_SupportStatus_NotEqual(kim_model_support_for_particleVirial,
		KIM_SUPPORT_STATUS_notSupported)) {
		kimerror = kimerror \|\| KIM_ComputeArguments_SetArgumentPointerDouble(

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