Add Kokkos vel methods (18c77db8) · Commits · 郑智淋 / lammps

src/KOKKOS/atom_vec_kokkos.cpp

+47 −0

Original line number	Diff line number	Diff line
		@@ -16,6 +16,7 @@
		#include "comm_kokkos.h"
		#include "domain.h"
		#include "atom_masks.h"
		#include "utils.h"

		using namespace LAMMPS_NS;

		@@ -992,3 +993,49 @@ void AtomVecKokkos::unpack_reverse(int n, int list, double buf)
		if(n > 0)
		modified(Host,F_MASK);
		}

		/* ----------------------------------------------------------------------
		* unpack one line from Velocities section of data file
		* ------------------------------------------------------------------------- */

		void AtomVecKokkos::data_vel(int m, char **values)
		{
		double **v = atom->v;
		v[m][0] = utils::numeric(FLERR,values[0],true,lmp);
		v[m][1] = utils::numeric(FLERR,values[1],true,lmp);
		v[m][2] = utils::numeric(FLERR,values[2],true,lmp);

		modified(Host,V_MASK);
		}

		/* ----------------------------------------------------------------------
		* pack velocity info for data file
		* ------------------------------------------------------------------------- */

		void AtomVecKokkos::pack_vel(double **buf)
		{
		double **v = atom->v;
		tagint *tag = atom->tag;
		int nlocal = atom->nlocal;

		sync(Host,V_MASK\|TAG_MASK);

		for (int i = 0; i < nlocal; i++) {
		buf[i][0] = ubuf(tag[i]).d;
		buf[i][1] = v[i][0];
		buf[i][2] = v[i][1];
		buf[i][3] = v[i][2];
		}
		}

		/* ----------------------------------------------------------------------
		* write velocity info to data file
		* ------------------------------------------------------------------------- */

		void AtomVecKokkos::write_vel(FILE fp, int n, double *buf)
		{
		for (int i = 0; i < n; i++)
		fprintf(fp,TAGINT_FORMAT " %-1.16e %-1.16e %-1.16e\n",
		(tagint) ubuf(buf[i][0]).i,buf[i][1],buf[i][2],buf[i][3]);
		}

src/KOKKOS/atom_vec_kokkos.h

+3 −0

Original line number	Diff line number	Diff line
		@@ -41,6 +41,9 @@ class AtomVecKokkos : public AtomVec {
		virtual void unpack_comm_vel(int, int, double *);
		virtual int pack_reverse(int, int, double *);
		virtual void unpack_reverse(int, int , double );
		virtual void data_vel(int, char **);
		virtual void pack_vel(double **);
		virtual void write_vel(FILE , int, double *);

		virtual void sync(ExecutionSpace space, unsigned int mask) = 0;
		virtual void modified(ExecutionSpace space, unsigned int mask) = 0;

src/atom_vec.cpp

+0 −3

Original line number	Diff line number	Diff line
		@@ -55,9 +55,6 @@ AtomVec::AtomVec(LAMMPS *lmp) : Pointers(lmp)
		threads = NULL;
		nthreads = comm->nthreads;

		ngrow = ncopy = ncomm = ncomm_vel = nreverse = nborder = nborder_vel = 0;
		nexchange = nrestart = ncreate = ndata_atom = ndata_vel = 0;

		// peratom variables auto-included in corresponding child style fields string
		// these fields cannot be specified in the fields string

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