Small tweaks to fix_enforce2d_kokkos (71f69912) · Commits · 郑智淋 / lammps

src/KOKKOS/fix_enforce2d_kokkos.cpp

+7 −7

Original line number	Diff line number	Diff line
		@@ -34,7 +34,7 @@ FixEnforce2DKokkos<DeviceType>::FixEnforce2DKokkos(LAMMPS lmp, int narg, char
		execution_space = ExecutionSpaceFromDevice<DeviceType>::space;

		datamask_read = V_MASK \| F_MASK \| OMEGA_MASK \| MASK_MASK
		\| TORQUE_MASK \| ANGMOM_MASK; // \| */ // MASK_MASK;
		\| TORQUE_MASK \| ANGMOM_MASK;

		datamask_modify = V_MASK \| F_MASK \| OMEGA_MASK
		\| TORQUE_MASK \| ANGMOM_MASK;
		@@ -52,7 +52,6 @@ template <class DeviceType>
		void FixEnforce2DKokkos<DeviceType>::post_force(int vflag)
		{
		atomKK->sync(execution_space,datamask_read);
		atomKK->modified(execution_space,datamask_modify);

		v = atomKK->k_v.view<DeviceType>();
		f = atomKK->k_f.view<DeviceType>();
		@@ -120,16 +119,18 @@ void FixEnforce2DKokkos<DeviceType>::post_force(int vflag)
		break;
		}
		default:
		error->all(FLERR, "flag_mask outside of what it should be");
		error->all(FLERR, "Flag in fix_enforce2d_kokkos outside of what it should be");
		}
		copymode = 0;

		// Probably sync here again?
		atomKK->sync(execution_space,datamask_read);
		atomKK->modified(execution_space,datamask_modify);

		for (int m = 0; m < nfixlist; m++)
		for (int m = 0; m < nfixlist; m++) {
		atomKK->sync(flist[m]->execution_space,flist[m]->datamask_read);
		flist[m]->enforce2d();
		atomKK->modified(flist[m]->execution_space,flist[m]->datamask_modify);
		}

		}


		@@ -138,7 +139,6 @@ template <int omega_flag, int angmom_flag, int torque_flag>
		void FixEnforce2DKokkos<DeviceType>::post_force_item( int i ) const
		{
		if (mask[i] & groupbit){
		// x(i,2) = 0; // Enforce2d does not set x[2] to zero either... :/
		v(i,2) = 0.0;
		f(i,2) = 0.0;

src/KOKKOS/fix_enforce2d_kokkos.h

+2 −13

Original line number	Diff line number	Diff line
		@@ -32,7 +32,6 @@ class FixEnforce2DKokkos : public FixEnforce2D {
		public:
		FixEnforce2DKokkos(class LAMMPS , int, char *);
		// ~FixEnforce2DKokkos() {}
		// void init();
		void setup(int);
		void post_force(int);

		@@ -78,18 +77,8 @@ struct FixEnforce2DKokkosPostForceFunctor {

		/* ERROR/WARNING messages:

		E: Illegal ... command
		E: Flag in fix_enforce2d_kokkos outside of what it should be

		Self-explanatory. Check the input script syntax and compare to the
		documentation for the command. You can use -echo screen as a
		command-line option when running LAMMPS to see the offending line.

		E: Cannot use fix enforce2d with 3d simulation

		Self-explanatory.

		E: Fix enforce2d must be defined after fix %s

		UNDOCUMENTED
		LAMMPS developer-only error.

		*/

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