(10de9820) · Commits · 郑智淋 / lammps

src/fix_nph.cpp

+12 −10

Original line number	Diff line number	Diff line
		@@ -270,8 +270,6 @@ void FixNPH::init()
		pressure = modify->compute[icompute];

		// set timesteps and frequencies
		// Nkt = initial value for piston mass and energy conservation
		// guesstimate a unit-dependent t_initial if actual T = 0.0

		dtv = update->dt;
		dtf = 0.5 * update->dt * force->ftm2v;
		@@ -287,14 +285,6 @@ void FixNPH::init()
		if (dimension == 3) vol0 = domain->xprd * domain->yprd * domain->zprd;
		else vol0 = domain->xprd * domain->yprd;

		temperature->init(); // not yet called by Modify::init()
		double t_initial = temperature->compute_scalar();
		if (t_initial == 0.0) {
		if (strcmp(update->unit_style,"lj") == 0) t_initial = 1.0;
		else t_initial = 300.0;
		}
		nkt = atom->natoms * boltz * t_initial;

		if (force->kspace) kspace_flag = 1;
		else kspace_flag = 0;

		@@ -326,6 +316,18 @@ void FixNPH::init()

		void FixNPH::setup(int vflag)
		{
		// Nkt = initial value for piston mass and energy conservation
		// cannot be done in init() b/c temperature cannot be called there
		// is b/c Modify::init() inits computes after fixes due to dof dependence
		// guesstimate a unit-dependent t_initial if actual T = 0.0

		double t_initial = temperature->compute_scalar();
		if (t_initial == 0.0) {
		if (strcmp(update->unit_style,"lj") == 0) t_initial = 1.0;
		else t_initial = 300.0;
		}
		nkt = atom->natoms * boltz * t_initial;

		p_target[0] = p_start[0]; // used by compute_scalar()
		p_target[1] = p_start[1];
		p_target[2] = p_start[2];

+1 −3

Original line number	Diff line number	Diff line
		@@ -99,9 +99,6 @@ void FixTempRescale::init()

		if (temperature->tempbias) which = BIAS;
		else which = NOBIAS;

		temperature->init(); // not yet called by Modify::init()
		efactor = (0.5 * force->boltz * temperature->dof);
		}

		/* ---------------------------------------------------------------------- */
		@@ -121,6 +118,7 @@ void FixTempRescale::end_of_step()
		if (fabs(t_current-t_target) > t_window) {
		t_target = t_current - fraction*(t_current-t_target);
		double factor = sqrt(t_target/t_current);
		double efactor = 0.5 * force->boltz * temperature->dof;

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

+1 −1

File changed.

Contains only whitespace changes.