(39b2a783) · Commits · 郑智淋 / lammps

src/temper.cpp

+26 −5

Original line number	Diff line number	Diff line
		@@ -176,7 +176,7 @@ void Temper::command(int narg, char **arg)
		// setup tempering runs

		int i,which,partner,swap,partner_set_temp,partner_world;
		double pe,pe_partner,boltz_factor,new_temp;
		double pe,pe_partner,ke,boltz_factor,new_temp;
		MPI_Status status;

		if (me_universe == 0 && universe->uscreen)
		@@ -198,11 +198,10 @@ void Temper::command(int narg, char **arg)

		update->integrate->iterate(nevery);

		// compute PE, normalize if thermo PE does
		// compute PE
		// notify compute it will be called at next swap

		pe = pe_compute->compute_scalar();
		if (output->thermo->normflag) pe /= atom->natoms;
		pe_compute->addstep(update->ntimestep + nevery);

		// which = which of 2 kinds of swaps to do (0,1)
		@@ -268,6 +267,10 @@ void Temper::command(int narg, char **arg)

		MPI_Bcast(&swap,1,MPI_INT,0,world);

		// rescale kinetic energy via velocities if move is accepted

		if (swap) scale_velocities(partner_set_temp,my_set_temp);

		// if my world swapped, all procs in world reset temp target of Fix

		if (swap) {
		@@ -304,6 +307,24 @@ void Temper::command(int narg, char **arg)
		update->beginstep = update->endstep = 0;
		}

		/* ----------------------------------------------------------------------
		scale kinetic energy via velocities a la Sugita
		------------------------------------------------------------------------- */

		void Temper::scale_velocities(int t_partner, int t_me)
		{
		double sfactor = sqrt(set_temp[t_partner]/set_temp[t_me]);

		double **v = atom->v;
		int nlocal = atom->nlocal;

		for (int i = 0; i < nlocal; i++) {
		v[i][0] = v[i][0]*sfactor;
		v[i][1] = v[i][1]*sfactor;
		v[i][2] = v[i][2]*sfactor;
		}
		}

		/* ----------------------------------------------------------------------
		proc 0 prints current tempering status
		------------------------------------------------------------------------- */

src/temper.h

+1 −0

Original line number	Diff line number	Diff line
		@@ -43,6 +43,7 @@ class Temper : protected Pointers {
		int *world2temp; // world2temp[i] = temp simulated by world i
		int *world2root; // world2root[i] = root proc of world i

		void scale_velocities(int, int);
		void print_status();
		};

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