(9a0acc95) · Commits · 郑智淋 / lammps · GitLab

src/fix_temp_berendsen.cpp

+16 −1

Original line number	Diff line number	Diff line
		@@ -38,6 +38,9 @@ FixTempBerendsen::FixTempBerendsen(LAMMPS lmp, int narg, char *arg) :
		// Berendsen thermostat should be applied every step

		nevery = 1;
		scalar_flag = 1;
		global_freq = nevery;
		extscalar = 1;

		t_start = atof(arg[3]);
		t_stop = atof(arg[4]);
		@@ -62,6 +65,8 @@ FixTempBerendsen::FixTempBerendsen(LAMMPS lmp, int narg, char *arg) :
		modify->add_compute(3,newarg);
		delete [] newarg;
		tflag = 1;

		energy = 0;
		}

		/* ---------------------------------------------------------------------- */
		@@ -80,6 +85,7 @@ int FixTempBerendsen::setmask()
		{
		int mask = 0;
		mask \|= END_OF_STEP;
		mask \|= THERMO_ENERGY;
		return mask;
		}

		@@ -106,7 +112,7 @@ void FixTempBerendsen::end_of_step()

		double delta = update->ntimestep - update->beginstep;
		delta /= update->endstep - update->beginstep;
		t_target = t_start + delta * (t_stop-t_start);
		double t_target = t_start + delta * (t_stop-t_start);

		// rescale velocities by lamda
		// for BIAS:
		@@ -114,6 +120,8 @@ void FixTempBerendsen::end_of_step()
		// OK to not test returned v = 0, since lamda is multiplied by v

		double lamda = sqrt(1.0 + update->dt/t_period*(t_target/t_current - 1.0));
		double efactor = 0.5 * force->boltz * temperature->dof;
		energy += t_current * (1.0-lamdalamda) efactor;

		double **v = atom->v;
		int *mask = atom->mask;
		@@ -174,3 +182,10 @@ void FixTempBerendsen::reset_target(double t_new)
		{
		t_start = t_stop = t_new;
		}

		/* ---------------------------------------------------------------------- */

		double FixTempBerendsen::compute_scalar()
		{
		return energy;
		}

src/fix_temp_berendsen.h

+3 −1

Original line number	Diff line number	Diff line
		@@ -33,10 +33,12 @@ class FixTempBerendsen : public Fix {
		void end_of_step();
		int modify_param(int, char **);
		void reset_target(double);
		double compute_scalar();

		private:
		int which;
		double t_start,t_stop,t_target,t_period;
		double t_start,t_stop,t_period;
		double energy;

		char *id_temp;
		class Compute *temperature;

src/fix_temp_rescale.cpp

+2 −2

Original line number	Diff line number	Diff line
		@@ -127,8 +127,9 @@ void FixTempRescale::end_of_step()
		int *mask = atom->mask;
		int nlocal = atom->nlocal;

		if (which == NOBIAS) {
		energy += (t_current-t_target) * efactor;

		if (which == NOBIAS) {
		for (int i = 0; i < nlocal; i++) {
		if (mask[i] & groupbit) {
		v[i][0] *= factor;
		@@ -137,7 +138,6 @@ void FixTempRescale::end_of_step()
		}
		}
		} else {
		energy += (t_current-t_target) * efactor;
		for (int i = 0; i < nlocal; i++) {
		if (mask[i] & groupbit) {
		temperature->remove_bias(i,v[i]);

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