Merge branch 'master' into coulomb-refactoring (0898ffe3) · Commits · 郑智淋 / lammps

doc/src/pair_morse.txt

+1 −0

Original line number	Original line	Diff line number	Diff line
	@@ -13,6 +13,7 @@ pair_style morse/opt command :h3
	pair_style morse/smooth/linear command :h3		pair_style morse/smooth/linear command :h3
	pair_style morse/smooth/linear/omp command :h3		pair_style morse/smooth/linear/omp command :h3
	pair_style morse/soft command :h3		pair_style morse/soft command :h3
			pair_style morse/kk command :h3

	[Syntax:]		[Syntax:]

+2 −0

Original line number	Original line	Diff line number	Diff line
	@@ -173,6 +173,8 @@ action pair_lj_gromacs_kokkos.cpp
	action pair_lj_gromacs_kokkos.h		action pair_lj_gromacs_kokkos.h
	action pair_lj_sdk_kokkos.cpp pair_lj_sdk.cpp		action pair_lj_sdk_kokkos.cpp pair_lj_sdk.cpp
	action pair_lj_sdk_kokkos.h pair_lj_sdk.h		action pair_lj_sdk_kokkos.h pair_lj_sdk.h
			action pair_morse_kokkos.cpp
			action pair_morse_kokkos.h
	action pair_reax_c_kokkos.cpp pair_reax_c.cpp		action pair_reax_c_kokkos.cpp pair_reax_c.cpp
	action pair_reax_c_kokkos.h pair_reax_c.h		action pair_reax_c_kokkos.h pair_reax_c.h
	action pair_sw_kokkos.cpp pair_sw.cpp		action pair_sw_kokkos.cpp pair_sw.cpp

+6 −6

Original line number	Original line	Diff line number	Diff line
	@@ -70,18 +70,18 @@ void AngleCharmmKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
	// reallocate per-atom arrays if necessary		// reallocate per-atom arrays if necessary

	if (eflag_atom) {		if (eflag_atom) {
	if(k_eatom.dimension_0()<maxeatom) {		//if(k_eatom.dimension_0()<maxeatom) { // won't work without adding zero functor
	memory->destroy_kokkos(k_eatom,eatom);		memory->destroy_kokkos(k_eatom,eatom);
	memory->create_kokkos(k_eatom,eatom,maxeatom,"improper:eatom");		memory->create_kokkos(k_eatom,eatom,maxeatom,"improper:eatom");
	d_eatom = k_eatom.d_view;		d_eatom = k_eatom.template view<DeviceType>();
	}		//}
	}		}
	if (vflag_atom) {		if (vflag_atom) {
	if(k_vatom.dimension_0()<maxvatom) {		//if(k_vatom.dimension_0()<maxvatom) { // won't work without adding zero functor
	memory->destroy_kokkos(k_vatom,vatom);		memory->destroy_kokkos(k_vatom,vatom);
	memory->create_kokkos(k_vatom,vatom,maxvatom,6,"improper:vatom");		memory->create_kokkos(k_vatom,vatom,maxvatom,6,"improper:vatom");
	d_vatom = k_vatom.d_view;		d_vatom = k_vatom.template view<DeviceType>();
	}		//}
	}		}

	x = atomKK->k_x.view<DeviceType>();		x = atomKK->k_x.view<DeviceType>();

+2 −2

Original line number	Original line	Diff line number	Diff line
	@@ -957,10 +957,10 @@ struct AtomVecAngleKokkos_UnpackBorder {
	_x(i+_first,0) = _buf(i,0);		_x(i+_first,0) = _buf(i,0);
	_x(i+_first,1) = _buf(i,1);		_x(i+_first,1) = _buf(i,1);
	_x(i+_first,2) = _buf(i,2);		_x(i+_first,2) = _buf(i,2);
	_tag(i+_first) = static_cast<int> (_buf(i,3));		_tag(i+_first) = static_cast<tagint> (_buf(i,3));
	_type(i+_first) = static_cast<int> (_buf(i,4));		_type(i+_first) = static_cast<int> (_buf(i,4));
	_mask(i+_first) = static_cast<int> (_buf(i,5));		_mask(i+_first) = static_cast<int> (_buf(i,5));
	_molecule(i+_first) = static_cast<int> (_buf(i,6));		_molecule(i+_first) = static_cast<tagint> (_buf(i,6));

	}		}
	};		};

+1 −1

Original line number	Original line	Diff line number	Diff line
	@@ -836,7 +836,7 @@ struct AtomVecAtomicKokkos_UnpackBorder {
	_x(i+_first,0) = _buf(i,0);		_x(i+_first,0) = _buf(i,0);
	_x(i+_first,1) = _buf(i,1);		_x(i+_first,1) = _buf(i,1);
	_x(i+_first,2) = _buf(i,2);		_x(i+_first,2) = _buf(i,2);
	_tag(i+_first) = static_cast<int> (_buf(i,3));		_tag(i+_first) = static_cast<tagint> (_buf(i,3));
	_type(i+_first) = static_cast<int> (_buf(i,4));		_type(i+_first) = static_cast<int> (_buf(i,4));
	_mask(i+_first) = static_cast<int> (_buf(i,5));		_mask(i+_first) = static_cast<int> (_buf(i,5));
	// printf("%i %i %lf %lf %lf %i BORDER\n",_tag(i+_first),i+_first,_x(i+_first,0),_x(i+_first,1),_x(i+_first,2),_type(i+_first));		// printf("%i %i %lf %lf %lf %i BORDER\n",_tag(i+_first),i+_first,_x(i+_first,0),_x(i+_first,1),_x(i+_first,2),_type(i+_first));