add infrastructure for enabling fixes to contribute to the virial by aidan (b3547a9e) · Commits · 郑智淋 / lammps

src/fix.cpp

+81 −6

Original line number	Diff line number	Diff line
		@@ -61,6 +61,7 @@ Fix::Fix(LAMMPS lmp, int narg, char *arg) :
		force_reneighbor = 0;
		box_change_size = box_change_shape = box_change_domain = 0;
		thermo_energy = 0;
		thermo_virial = 0;
		rigid_flag = 0;
		peatom_flag = 0;
		virial_flag = 0;
		@@ -140,8 +141,20 @@ void Fix::modify_params(int narg, char **arg)
		} else if (strcmp(arg[iarg],"energy") == 0) {
		if (iarg+2 > narg) error->all(FLERR,"Illegal fix_modify command");
		if (strcmp(arg[iarg+1],"no") == 0) thermo_energy = 0;
		else if (strcmp(arg[iarg+1],"yes") == 0) thermo_energy = 1;
		else error->all(FLERR,"Illegal fix_modify command");
		else if (strcmp(arg[iarg+1],"yes") == 0) {
		if (!(THERMO_ENERGY & setmask()))
		error->all(FLERR,"Illegal fix_modify command");
		thermo_energy = 1;
		} else error->all(FLERR,"Illegal fix_modify command");
		iarg += 2;
		} else if (strcmp(arg[iarg],"virial") == 0) {
		if (iarg+2 > narg) error->all(FLERR,"Illegal fix_modify command");
		if (strcmp(arg[iarg+1],"no") == 0) thermo_virial = 0;
		else if (strcmp(arg[iarg+1],"yes") == 0) {
		if (virial_flag == 0)
		error->all(FLERR,"Illegal fix_modify command");
		thermo_virial = 1;
		} else error->all(FLERR,"Illegal fix_modify command");
		iarg += 2;
		} else if (strcmp(arg[iarg],"respa") == 0) {
		if (iarg+2 > narg) error->all(FLERR,"Illegal fix_modify command");
		@@ -214,15 +227,22 @@ void Fix::ev_setup(int eflag, int vflag)
		}

		/* ----------------------------------------------------------------------
		if thermo_virial is on:
		setup for virial computation
		see integrate::ev_set() for values of vflag (0-6)
		fixes call this if use v_tally()
		else: set evflag=0
		------------------------------------------------------------------------- */

		void Fix::v_setup(int vflag)
		{
		int i,n;

		if (!thermo_virial) {
		evflag = 0;
		return;
		}

		evflag = 1;

		vflag_global = vflag % 4;
		@@ -316,3 +336,58 @@ void Fix::v_tally(int n, int list, double total, double v)
		}
		}
		}

		/* ----------------------------------------------------------------------
		tally virial into global and per-atom accumulators
		i = local index of atom
		v = total virial for the interaction
		increment global virial by v
		increment per-atom virial by v
		this method can be used when fix computes forces in post_force()
		and the force depends on a distance to some external object
		e.g. fix wall/lj93: compute virial only on owned atoms
		------------------------------------------------------------------------- */

		void Fix::v_tally(int i, double *v)
		{

		if (vflag_global) {
		virial[0] += v[0];
		virial[1] += v[1];
		virial[2] += v[2];
		virial[3] += v[3];
		virial[4] += v[4];
		virial[5] += v[5];
		}

		if (vflag_atom) {
		vatom[i][0] += v[0];
		vatom[i][1] += v[1];
		vatom[i][2] += v[2];
		vatom[i][3] += v[3];
		vatom[i][4] += v[4];
		vatom[i][5] += v[5];
		}
		}

		/* ----------------------------------------------------------------------
		tally virial component into global and per-atom accumulators
		n = index of virial component (0-5)
		i = local index of atom
		vn = nth component of virial for the interaction
		increment nth component of global virial by vn
		increment nth component of per-atom virial by vn
		this method can be used when fix computes forces in post_force()
		and the force depends on a distance to some external object
		e.g. fix wall/lj93: compute virial only on owned atoms
		------------------------------------------------------------------------- */

		void Fix::v_tally(int n, int i, double vn)
		{

		if (vflag_global)
		virial[n] += vn;

		if (vflag_atom)
		vatom[i][n] += vn;
		}

src/fix.h

+3 −0

Original line number	Diff line number	Diff line
		@@ -36,6 +36,7 @@ class Fix : protected Pointers {

		bigint next_reneighbor; // next timestep to force a reneighboring
		int thermo_energy; // 1 if fix_modify enabled ThEng, 0 if not
		int thermo_virial; // 1 if fix_modify enabled ThVir, 0 if not
		int nevery; // how often to call an end_of_step fix
		int rigid_flag; // 1 if Fix integrates rigid bodies, 0 if not
		int peatom_flag; // 1 if Fix contributes per-atom eng, 0 if not
		@@ -223,6 +224,8 @@ class Fix : protected Pointers {
		void ev_tally(int, int , double, double, double );
		void v_setup(int);
		void v_tally(int, int , double, double );
		void v_tally(int, double *);
		void v_tally(int, int, double);

		// union data struct for packing 32-bit and 64-bit ints into double bufs
		// see atom_vec.h for documentation

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