sync with SVN (ec8b9e21) · Commits · 郑智淋 / lammps

doc/src/Section_howto.txt

+2 −2

Original line number	Diff line number	Diff line
		@@ -2303,8 +2303,8 @@ fix 1 all ave/time 100 1 100 c_myChunk file tmp.out mode vector :pre

		compute cc1 all chunk/atom molecule
		fix 1 all ave/chunk 1000 1 1000 cc1 fx fy fz file tmp.out
		variable xave equal ave(f_1[2])
		variable xmax equal max(f_1[2])
		variable xave equal ave(f_1\[2\])
		variable xmax equal max(f_1\[2\])
		thermo 1000
		thermo_style custom step temp v_xave v_xmax :pre

lib/kokkos/Makefile.kokkos

+1 −1

Original line number	Diff line number	Diff line
		@@ -16,7 +16,7 @@ KOKKOS_USE_TPLS ?= ""
		#Options: c++11
		KOKKOS_CXX_STANDARD ?= "c++11"
		#Options: aggressive_vectorization,disable_profiling
		KOKKOS_OPTIONS ?= "aggressive_vectorization"
		KOKKOS_OPTIONS ?= ""

		#Default settings specific options
		#Options: force_uvm,use_ldg,rdc,enable_lambda

src/KOKKOS/pair_reax_c_kokkos.cpp

+8 −6

Original line number	Diff line number	Diff line
		@@ -3878,11 +3878,13 @@ void PairReaxCKokkos<DeviceType>::ev_setup(int eflag, int vflag)
		// reallocate per-atom arrays if necessary

		if (eflag_atom && atom->nmax > maxeatom) {
		maxeatom = atom->nmax;
		memory->destroy_kokkos(k_eatom,eatom);
		memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
		v_eatom = k_eatom.view<DeviceType>();
		}
		if (vflag_atom && atom->nmax > maxvatom) {
		maxvatom = atom->nmax;
		memory->destroy_kokkos(k_vatom,vatom);
		memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
		v_vatom = k_vatom.view<DeviceType>();

src/compute_omega_chunk.cpp

+16 −15

Original line number	Diff line number	Diff line
		@@ -27,7 +27,8 @@ using namespace LAMMPS_NS;

		ComputeOmegaChunk::ComputeOmegaChunk(LAMMPS lmp, int narg, char *arg) :
		Compute(lmp, narg, arg),
		idchunk(NULL), massproc(NULL), masstotal(NULL), com(NULL), comall(NULL), angmom(NULL), angmomall(NULL)
		idchunk(NULL), massproc(NULL), masstotal(NULL), com(NULL), comall(NULL),
		angmom(NULL), angmomall(NULL)
		{
		if (narg != 4) error->all(FLERR,"Illegal compute omega/chunk command");

		@@ -192,13 +193,13 @@ void ComputeOmegaChunk::compute_array()

		double ione[3][3],inverse[3][3];

		for (i = 0; i < nchunk; i++) {
		ione[0][0] = inertiaall[i][0];
		ione[1][1] = inertiaall[i][1];
		ione[2][2] = inertiaall[i][2];
		ione[0][1] = inertiaall[i][3];
		ione[1][2] = inertiaall[i][4];
		ione[0][2] = inertiaall[i][5];
		for (m = 0; m < nchunk; m++) {
		ione[0][0] = inertiaall[m][0];
		ione[1][1] = inertiaall[m][1];
		ione[2][2] = inertiaall[m][2];
		ione[0][1] = inertiaall[m][3];
		ione[1][2] = inertiaall[m][4];
		ione[0][2] = inertiaall[m][5];
		ione[1][0] = ione[0][1];
		ione[2][1] = ione[1][2];
		ione[2][0] = ione[0][2];
		@@ -221,15 +222,15 @@ void ComputeOmegaChunk::compute_array()
		ione[2][0]ione[1][1]ione[0][2];

		if (determinant > 0.0)
		for (int i = 0; i < 3; i++)
		for (int j = 0; j < 3; j++)
		for (i = 0; i < 3; i++)
		for (j = 0; j < 3; j++)
		inverse[i][j] /= determinant;

		omega[i][0] = inverse[0][0]angmom[i][0] + inverse[0][1]angmom[i][1] +
		inverse[0][2]*angmom[i][2];
		omega[i][1] = inverse[1][0]angmom[i][0] + inverse[1][1]angmom[i][1] +
		inverse[1][2]*angmom[i][2];
		omega[i][2] = inverse[2][0]angmom[i][0] + inverse[2][1]angmom[i][1] +
		omega[m][0] = inverse[0][0]angmom[m][0] + inverse[0][1]angmom[m][1] +
		inverse[0][2]*angmom[m][2];
		omega[m][1] = inverse[1][0]angmom[m][0] + inverse[1][1]angmom[m][1] +
		inverse[1][2]*angmom[m][2];
		omega[m][2] = inverse[2][0]angmom[m][0] + inverse[2][1]angmom[m][1] +
		inverse[2][2]*angmom[i][2];
		}
		}

src/fix_balance.cpp

+1 −2

Original line number	Diff line number	Diff line
		@@ -35,8 +35,7 @@ enum{LAYOUT_UNIFORM,LAYOUT_NONUNIFORM,LAYOUT_TILED}; // several files
		/* ---------------------------------------------------------------------- */

		FixBalance::FixBalance(LAMMPS lmp, int narg, char *arg) :
		Fix(lmp, narg, arg),
		fp(NULL), nimbalance(0), imbalance(NULL), imb_fix(NULL), balance(NULL), irregular(NULL)
		Fix(lmp, narg, arg), fp(NULL)
		{
		if (narg < 6) error->all(FLERR,"Illegal fix balance command");

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