Merge branch 'granular-kokkos' of github.com:valleymouth/lammps into granular-kokkos (56c21271) · Commits · 郑智淋 / lammps

src/GRANULAR/fix_pour.cpp

+2 −0

Original line number	Diff line number	Diff line
		@@ -53,6 +53,8 @@ FixPour::FixPour(LAMMPS lmp, int narg, char *arg) :
		{
		if (narg < 6) error->all(FLERR,"Illegal fix pour command");

		if (lmp->kokkos) error->all(FLERR,"Cannot yet use fix pour with the KOKKOS package");

		time_depend = 1;

		if (!atom->radius_flag \|\| !atom->rmass_flag)

src/GRANULAR/fix_pour.h

+4 −0

Original line number	Diff line number	Diff line
		@@ -89,6 +89,10 @@ 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 yet use fix pour with the KOKKOS package

		This feature is not yet supported.

		E: Fix pour requires atom attributes radius, rmass

		The atom style defined does not have these attributes.

src/KOKKOS/atom_vec_sphere_kokkos.cpp

+10 −10

Original line number	Diff line number	Diff line
		@@ -549,7 +549,6 @@ void AtomVecSphereKokkos::unpack_comm_kokkos(
		return;
		}
		if(commKK->forward_comm_on_host) {
		sync(Host,X_MASK\|RADIUS_MASK\|RMASS_MASK);
		modified(Host,X_MASK\|RADIUS_MASK\|RMASS_MASK);
		struct AtomVecSphereKokkos_UnpackComm<LMPHostType> f(
		atomKK->k_x,
		@@ -557,7 +556,6 @@ void AtomVecSphereKokkos::unpack_comm_kokkos(
		buf,first);
		Kokkos::parallel_for(n,f);
		} else {
		sync(Device,X_MASK\|RADIUS_MASK\|RMASS_MASK);
		modified(Device,X_MASK\|RADIUS_MASK\|RMASS_MASK);
		struct AtomVecSphereKokkos_UnpackComm<LMPDeviceType> f(
		atomKK->k_x,
		@@ -926,7 +924,6 @@ int AtomVecSphereKokkos::pack_reverse_hybrid(int n, int first, double *buf)
		void AtomVecSphereKokkos::unpack_reverse(int n, int list, double buf)
		{
		if(n > 0) {
		sync(Host,F_MASK\|TORQUE_MASK);
		modified(Host,F_MASK\|TORQUE_MASK);
		}

		@@ -947,7 +944,6 @@ void AtomVecSphereKokkos::unpack_reverse(int n, int list, double buf)
		int AtomVecSphereKokkos::unpack_reverse_hybrid(int n, int list, double buf)
		{
		if(n > 0) {
		sync(Host,TORQUE_MASK);
		modified(Host,TORQUE_MASK);
		}

		@@ -1276,11 +1272,7 @@ struct AtomVecSphereKokkos_UnpackBorder {

		void AtomVecSphereKokkos::unpack_border_kokkos(const int &n, const int &first,
		const DAT::tdual_xfloat_2d &buf,ExecutionSpace space) {
		modified(space,X_MASK\|TAG_MASK\|TYPE_MASK\|MASK_MASK\|
		RADIUS_MASK\|RMASS_MASK);
		while (first+n >= nmax) grow(0);
		modified(space,X_MASK\|TAG_MASK\|TYPE_MASK\|MASK_MASK\|
		RADIUS_MASK\|RMASS_MASK);
		if(space==Host) {
		struct AtomVecSphereKokkos_UnpackBorder<LMPHostType> f(buf.view<LMPHostType>(),
		h_x,h_tag,h_type,h_mask,
		@@ -1294,6 +1286,9 @@ void AtomVecSphereKokkos::unpack_border_kokkos(const int &n, const int &first,
		first);
		Kokkos::parallel_for(n,f);
		}

		modified(space,X_MASK\|TAG_MASK\|TYPE_MASK\|MASK_MASK\|
		RADIUS_MASK\|RMASS_MASK);
		}

		/* ---------------------------------------------------------------------- */
		@@ -1771,10 +1766,8 @@ void AtomVecSphereKokkos::create_atom(int itype, double *coord)
		{
		int nlocal = atom->nlocal;
		if (nlocal == nmax) {
		atomKK->modified(Host,ALL_MASK);
		grow(0);
		}
		atomKK->modified(Host,ALL_MASK);

		h_tag[nlocal] = 0;
		h_type[nlocal] = itype;
		@@ -1794,6 +1787,8 @@ void AtomVecSphereKokkos::create_atom(int itype, double *coord)
		h_omega(nlocal,1) = 0.0;
		h_omega(nlocal,2) = 0.0;

		atomKK->modified(Host,ALL_MASK);

		atom->nlocal++;
		}

		@@ -1839,6 +1834,8 @@ void AtomVecSphereKokkos::data_atom(double coord, imageint imagetmp, char *val
		omega[nlocal][1] = 0.0;
		omega[nlocal][2] = 0.0;

		atomKK->modified(Host,ALL_MASK);

		atom->nlocal++;
		}

		@@ -1862,6 +1859,9 @@ int AtomVecSphereKokkos::data_atom_hybrid(int nlocal, char **values)
		rmass[nlocal] = 4.0MY_PI/3.0
		radius[nlocal]radius[nlocal]radius[nlocal] * density;


		atomKK->modified(Host,RADIUS_MASK\|RMASS_MASK);

		return 2;
		}

src/KOKKOS/fix_langevin_kokkos.cpp

+17 −17

Original line number	Diff line number	Diff line
		@@ -133,7 +133,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag)
		{
		// sync the device views which might have been modified on host
		atomKK->sync(execution_space,datamask_read);
		rmass = atomKK->rmass;
		rmass = atomKK->k_rmass.view<DeviceType>();
		f = atomKK->k_f.template view<DeviceType>();
		v = atomKK->k_v.template view<DeviceType>();
		type = atomKK->k_type.template view<DeviceType>();
		@@ -191,7 +191,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag)
		if (gjfflag)
		if (tallyflag)
		if (tbiasflag == BIAS)
		if (rmass)
		if (rmass.data())
		if (zeroflag) {
		FixLangevinKokkosPostForceFunctor<DeviceType,1,1,1,1,1,1> post_functor(this);
		Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
		@@ -210,7 +210,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag)
		Kokkos::parallel_for(nlocal,post_functor);
		}
		else
		if (rmass)
		if (rmass.data())
		if (zeroflag) {
		FixLangevinKokkosPostForceFunctor<DeviceType,1,1,1,0,1,1> post_functor(this);
		Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
		@@ -230,7 +230,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag)
		}
		else
		if (tbiasflag == BIAS)
		if (rmass)
		if (rmass.data())
		if (zeroflag) {
		FixLangevinKokkosPostForceFunctor<DeviceType,1,1,0,1,1,1> post_functor(this);
		Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
		@@ -249,7 +249,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag)
		Kokkos::parallel_for(nlocal,post_functor);
		}
		else
		if (rmass)
		if (rmass.data())
		if (zeroflag) {
		FixLangevinKokkosPostForceFunctor<DeviceType,1,1,0,0,1,1> post_functor(this);
		Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
		@@ -270,7 +270,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag)
		else
		if (tallyflag)
		if (tbiasflag == BIAS)
		if (rmass)
		if (rmass.data())
		if (zeroflag) {
		FixLangevinKokkosPostForceFunctor<DeviceType,1,0,1,1,1,1> post_functor(this);
		Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
		@@ -289,7 +289,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag)
		Kokkos::parallel_for(nlocal,post_functor);
		}
		else
		if (rmass)
		if (rmass.data())
		if (zeroflag) {
		FixLangevinKokkosPostForceFunctor<DeviceType,1,0,1,0,1,1> post_functor(this);
		Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
		@@ -309,7 +309,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag)
		}
		else
		if (tbiasflag == BIAS)
		if (rmass)
		if (rmass.data())
		if (zeroflag) {
		FixLangevinKokkosPostForceFunctor<DeviceType,1,0,0,1,1,1> post_functor(this);
		Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
		@@ -328,7 +328,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag)
		Kokkos::parallel_for(nlocal,post_functor);
		}
		else
		if (rmass)
		if (rmass.data())
		if (zeroflag) {
		FixLangevinKokkosPostForceFunctor<DeviceType,1,0,0,0,1,1> post_functor(this);
		Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
		@@ -350,7 +350,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag)
		if (gjfflag)
		if (tallyflag)
		if (tbiasflag == BIAS)
		if (rmass)
		if (rmass.data())
		if (zeroflag) {
		FixLangevinKokkosPostForceFunctor<DeviceType,0,1,1,1,1,1> post_functor(this);
		Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
		@@ -369,7 +369,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag)
		Kokkos::parallel_for(nlocal,post_functor);
		}
		else
		if (rmass)
		if (rmass.data())
		if (zeroflag) {
		FixLangevinKokkosPostForceFunctor<DeviceType,0,1,1,0,1,1> post_functor(this);
		Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
		@@ -389,7 +389,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag)
		}
		else
		if (tbiasflag == BIAS)
		if (rmass)
		if (rmass.data())
		if (zeroflag) {
		FixLangevinKokkosPostForceFunctor<DeviceType,0,1,0,1,1,1> post_functor(this);
		Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
		@@ -408,7 +408,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag)
		Kokkos::parallel_for(nlocal,post_functor);
		}
		else
		if (rmass)
		if (rmass.data())
		if (zeroflag) {
		FixLangevinKokkosPostForceFunctor<DeviceType,0,1,0,0,1,1> post_functor(this);
		Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
		@@ -429,7 +429,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag)
		else
		if (tallyflag)
		if (tbiasflag == BIAS)
		if (rmass)
		if (rmass.data())
		if (zeroflag) {
		FixLangevinKokkosPostForceFunctor<DeviceType,0,0,1,1,1,1> post_functor(this);
		Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
		@@ -448,7 +448,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag)
		Kokkos::parallel_for(nlocal,post_functor);
		}
		else
		if (rmass)
		if (rmass.data())
		if (zeroflag) {
		FixLangevinKokkosPostForceFunctor<DeviceType,0,0,1,0,1,1> post_functor(this);
		Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
		@@ -468,7 +468,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag)
		}
		else
		if (tbiasflag == BIAS)
		if (rmass)
		if (rmass.data())
		if (zeroflag) {
		FixLangevinKokkosPostForceFunctor<DeviceType,0,0,0,1,1,1> post_functor(this);
		Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
		@@ -487,7 +487,7 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag)
		Kokkos::parallel_for(nlocal,post_functor);
		}
		else
		if (rmass)
		if (rmass.data())
		if (zeroflag) {
		FixLangevinKokkosPostForceFunctor<DeviceType,0,0,0,0,1,1> post_functor(this);
		Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);

src/KOKKOS/fix_langevin_kokkos.h

+1 −1

Original line number	Diff line number	Diff line
		@@ -93,7 +93,7 @@ namespace LAMMPS_NS {
		private:
		class CommKokkos *commKK;

		double *rmass;
		typename ArrayTypes<DeviceType>::t_float_1d rmass;
		typename ArrayTypes<DeviceType>::tdual_double_2d k_franprev;
		typename ArrayTypes<DeviceType>::t_double_2d d_franprev;
		HAT::t_double_2d h_franprev;

Admin message