Merge pull request #2203 from akohlmey/collected-small-changes (558d2eb8) · Commits · 郑智淋 / lammps

src/BODY/pair_body_rounded_polygon.cpp

+23 −9

Original line number	Diff line number	Diff line
		@@ -236,7 +236,7 @@ void PairBodyRoundedPolygon::compute(int eflag, int vflag)
		edge[jefirst+nj][4] = 0;
		}

		int interact, num_contacts, done;
		int num_contacts, done;
		double delta_a, j_a;
		Contact contact_list[MAX_CONTACTS];

		@@ -244,15 +244,13 @@ void PairBodyRoundedPolygon::compute(int eflag, int vflag)

		// check interaction between i's vertices and j' edges

		interact = vertex_against_edge(i, j, k_nij, k_naij,
		x, f, torque, tag, contact_list,
		num_contacts, evdwl, facc);
		vertex_against_edge(i, j, k_nij, k_naij, x, f, torque, tag,
		contact_list, num_contacts, evdwl, facc);

		// check interaction between j's vertices and i' edges

		interact = vertex_against_edge(j, i, k_nij, k_naij,
		x, f, torque, tag, contact_list,
		num_contacts, evdwl, facc);
		vertex_against_edge(j, i, k_nij, k_naij, x, f, torque, tag,
		contact_list, num_contacts, evdwl, facc);

		if (num_contacts >= 2) {

		@@ -595,7 +593,7 @@ void PairBodyRoundedPolygon::sphere_against_sphere(int i, int j,
		{
		double rradi,rradj;
		double vr1,vr2,vr3,vnnr,vn1,vn2,vn3,vt1,vt2,vt3;
		double rij,rsqinv,R,fx,fy,fz,fpair,shift,energy;
		double rij,rsqinv,R,fx,fy,fz,fn[3],ft[3],fpair,shift,energy;
		int nlocal = atom->nlocal;
		int newton_pair = force->newton_pair;

		@@ -641,6 +639,23 @@ void PairBodyRoundedPolygon::sphere_against_sphere(int i, int j,
		vt1 = vr1 - vn1;
		vt2 = vr2 - vn2;
		vt3 = vr3 - vn3;

		// normal friction term at contact

		fn[0] = -c_n * vn1;
		fn[1] = -c_n * vn2;
		fn[2] = -c_n * vn3;

		// tangential friction term at contact,
		// excluding the tangential deformation term for now

		ft[0] = -c_t * vt1;
		ft[1] = -c_t * vt2;
		ft[2] = -c_t * vt3;

		fx += fn[0] + ft[0];
		fy += fn[1] + ft[1];
		fz += fn[2] + ft[2];
		}

		f[i][0] += fx;
		@@ -1349,4 +1364,3 @@ void PairBodyRoundedPolygon::distance(const double* x2, const double* x1,
		+ (x2[1] - x1[1]) * (x2[1] - x1[1])
		+ (x2[2] - x1[2]) * (x2[2] - x1[2]));
		}

src/KOKKOS/atom_vec_kokkos.h

+6 −6

Original line number	Diff line number	Diff line
		@@ -103,14 +103,14 @@ class AtomVecKokkos : public AtomVec {
		ExecutionSpace space) = 0;

		virtual int
		pack_border_vel_kokkos(int n, DAT::tdual_int_2d k_sendlist,
		DAT::tdual_xfloat_2d buf,int iswap,
		int pbc_flag, int *pbc, ExecutionSpace space) { return 0; }
		pack_border_vel_kokkos(int /n/, DAT::tdual_int_2d /k_sendlist/,
		DAT::tdual_xfloat_2d /buf/,int /iswap/,
		int /pbc_flag/, int * /pbc/, ExecutionSpace /space/) { return 0; }

		virtual void
		unpack_border_vel_kokkos(const int &n, const int &nfirst,
		const DAT::tdual_xfloat_2d &buf,
		ExecutionSpace space) {}
		unpack_border_vel_kokkos(const int &/n/, const int & /nfirst/,
		const DAT::tdual_xfloat_2d & /buf/,
		ExecutionSpace /space/) {}

		virtual int
		pack_exchange_kokkos(const int &nsend, DAT::tdual_xfloat_2d &buf,

src/KOKKOS/kokkos_type.h

+2 −2

Original line number	Diff line number	Diff line
		@@ -272,7 +272,7 @@ template<typename T1, typename T2>
		class ScatterViewHelper<Kokkos::Experimental::ScatterDuplicated,T1,T2> {
		public:
		KOKKOS_INLINE_FUNCTION
		static T1 get(const T1 &dup, const T2 &nondup) {
		static T1 get(const T1 &dup, const T2 & /nondup/) {
		return dup;
		}
		};
		@@ -1025,7 +1025,7 @@ struct params_lj_coul {
		KOKKOS_INLINE_FUNCTION
		params_lj_coul(){cut_ljsq=0;cut_coulsq=0;lj1=0;lj2=0;lj3=0;lj4=0;offset=0;};
		KOKKOS_INLINE_FUNCTION
		params_lj_coul(int i){cut_ljsq=0;cut_coulsq=0;lj1=0;lj2=0;lj3=0;lj4=0;offset=0;};
		params_lj_coul(int /i/){cut_ljsq=0;cut_coulsq=0;lj1=0;lj2=0;lj3=0;lj4=0;offset=0;};
		F_FLOAT cut_ljsq,cut_coulsq,lj1,lj2,lj3,lj4,offset;
		};

src/KOKKOS/sna_kokkos_impl.h

+9 −13

Original line number	Diff line number	Diff line
		@@ -368,7 +368,6 @@ void SNAKokkos<DeviceType>::compute_ui(const typename Kokkos::TeamPolicy<DeviceT

		for (int j = 1; j <= twojmax; j++) {
		const int jju = idxu_block[j];
		const int jjup = idxu_block[j-1];

		// fill in left side of matrix layer from previous layer

		@@ -1080,7 +1079,6 @@ void SNAKokkos<DeviceType>::compute_bi_cpu(const typename Kokkos::TeamPolicy<Dev
		Kokkos::parallel_for(Kokkos::TeamThreadRange(team,idxb_max),
		[&] (const int& jjb) {
		//for(int jjb = 0; jjb < idxb_max; jjb++) {
		const auto jjballoy = itriple;
		const int j1 = idxb(jjb, 0);
		const int j2 = idxb(jjb, 1);
		const int j = idxb(jjb, 2);
		@@ -2024,7 +2022,6 @@ double SNAKokkos<DeviceType>::memory_usage()
		{
		int jdimpq = twojmax + 2;
		int jdim = twojmax + 1;
		int natom_pad = ((natom + 32 - 1) / 32) * 32; // for AoSoA layouts
		double bytes;

		bytes = 0;
		@@ -2032,10 +2029,9 @@ double SNAKokkos<DeviceType>::memory_usage()
		bytes += jdimpqjdimpq sizeof(double); // pqarray
		bytes += idxcg_max * sizeof(double); // cglist



		#ifdef KOKKOS_ENABLE_CUDA
		if (std::is_same<DeviceType,Kokkos::Cuda>::value) {
		int natom_pad = ((natom + 32 - 1) / 32) * 32; // for AoSoA layouts

		bytes += natom * idxu_max * nelements * sizeof(double); // ulisttot_re
		bytes += natom * idxu_max * nelements * sizeof(double); // ulisttot_im

src/KSPACE/pppm_disp.cpp

+0 −1

Original line number	Diff line number	Diff line
		@@ -316,7 +316,6 @@ void PPPMDisp::init()
		for (int i=0; i<=EWALD_MAXORDER; ++i) // transcribe order
		if (ewald_order&(1<<i)) { // from pair_style
		int k=0;
		char str[128];
		switch (i) {
		case 1:
		k = 0; break;

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