(f86a9f42) · Commits · 郑智淋 / lammps

src/atom.cpp

+19 −0

Original line number	Diff line number	Diff line
		@@ -93,6 +93,12 @@ Atom::Atom(LAMMPS *lmp) : Pointers(lmp)
		rho = drho = e = de = cv = NULL;
		vest = NULL;

		// USER-DPD

		uCond = uMech = uChem = uCG = uCGnew = NULL;
		duCond = duMech = duChem = NULL;
		dpdTheta = NULL;

		// USER-SMD

		contact_radius = NULL;
		@@ -157,6 +163,7 @@ Atom::Atom(LAMMPS *lmp) : Pointers(lmp)
		cs_flag = csforce_flag = vforce_flag = etag_flag = 0;

		rho_flag = e_flag = cv_flag = vest_flag = 0;
		dpd_flag = 0;

		// USER-SMD

		@@ -273,6 +280,16 @@ Atom::~Atom()
		memory->destroy(eff_plastic_strain_rate);
		memory->destroy(damage);

		memory->destroy(dpdTheta);
		memory->destroy(uCond);
		memory->destroy(uMech);
		memory->destroy(uChem);
		memory->destroy(uCG);
		memory->destroy(uCGnew);
		memory->destroy(duCond);
		memory->destroy(duMech);
		memory->destroy(duChem);

		memory->destroy(nspecial);
		memory->destroy(special);

		@@ -2105,6 +2122,8 @@ void Atom::extract(char name)
		return (void *) eff_plastic_strain_rate;
		if (strcmp(name, "damage") == 0) return (void *) damage;

		if (strcmp(name,"dpdTheta") == 0) return (void *) dpdTheta;

		return NULL;
		}

+7 −0

Original line number	Diff line number	Diff line
		@@ -85,6 +85,12 @@ class Atom : protected Pointers {
		double *eff_plastic_strain_rate;
		double *damage;

		// USER-DPD package

		double uCond, uMech, uChem, uCGnew, *uCG;
		double duCond, duMech, *duChem;
		double *dpdTheta;

		// molecular info

		int **nspecial; // 0,1,2 = cummulative # of 1-2,1-3,1-4 neighs
		@@ -133,6 +139,7 @@ class Atom : protected Pointers {
		int vfrac_flag,spin_flag,eradius_flag,ervel_flag,erforce_flag;
		int cs_flag,csforce_flag,vforce_flag,ervelforce_flag,etag_flag;
		int rho_flag,e_flag,cv_flag,vest_flag;
		int dpd_flag;

		// USER-SMD package

+2 −0

Original line number	Diff line number	Diff line
		@@ -150,6 +150,8 @@ void lammps_extract_global(void ptr, char *name)
		if (strcmp(name,"yz") == 0) return (void *) &lmp->domain->yz;
		if (strcmp(name,"natoms") == 0) return (void *) &lmp->atom->natoms;
		if (strcmp(name,"nlocal") == 0) return (void *) &lmp->atom->nlocal;
		if (strcmp(name,"ntimestep") == 0) return (void *) &lmp->update->ntimestep;

		return NULL;
		}

+5 −0

Original line number	Diff line number	Diff line
		@@ -48,6 +48,7 @@ NeighRequest::NeighRequest(LAMMPS *lmp) : Pointers(lmp)
		// default is no CUDA neighbor list build
		// default is no multi-threaded neighbor list build
		// default is no Kokkos neighbor list build
		// default is no Shardlow Splitting Algorithm (SSA) neighbor list build

		occasional = 0;
		newton = 0;
		@@ -58,6 +59,7 @@ NeighRequest::NeighRequest(LAMMPS *lmp) : Pointers(lmp)
		omp = 0;
		intel = 0;
		kokkos_host = kokkos_device = 0;
		ssa = 0;

		// default is no copy or skip

		@@ -133,6 +135,7 @@ int NeighRequest::identical(NeighRequest *other)
		if (cudable != other->cudable) same = 0;
		if (omp != other->omp) same = 0;
		if (intel != other->intel) same = 0;
		if (ssa != other->ssa) same = 0;

		if (copy != other->copy_original) same = 0;
		if (same_skip(other) == 0) same = 0;
		@@ -163,6 +166,7 @@ int NeighRequest::same_kind(NeighRequest *other)
		if (cudable != other->cudable) same = 0;
		if (omp != other->omp) same = 0;
		if (intel != other->intel) same = 0;
		if (ssa != other->ssa) same = 0;

		return same;
		}
		@@ -214,4 +218,5 @@ void NeighRequest::copy_request(NeighRequest *other)
		cudable = other->cudable;
		omp = other->omp;
		intel = other->intel;
		ssa = other->ssa;
		}

+4 −0

Original line number	Diff line number	Diff line
		@@ -90,6 +90,10 @@ class NeighRequest : protected Pointers {
		int kokkos_host;
		int kokkos_device;

		// 1 if using Shardlow Splitting Algorithm (SSA) neighbor list build

		int ssa;

		// set by neighbor and pair_hybrid after all requests are made
		// these settings do not change kind value