Merge pull request #564 from lammps/fix-external (87af3b1f) · Commits · 郑智淋 / lammps

src/SHOCK/fix_msst.cpp

+14 −21

Original line number	Diff line number	Diff line
		@@ -434,6 +434,7 @@ void FixMSST::setup(int vflag)

		// trigger virial computation on next timestep

		pe->addstep(update->ntimestep+1);
		pressure->addstep(update->ntimestep+1);
		}

		@@ -468,7 +469,7 @@ void FixMSST::initial_integrate(int vflag)
		// must convert energy to mv^2 units

		if (dftb) {
		TS_dftb = fix_external->compute_vector(0);
		double TS_dftb = fix_external->compute_vector(0);
		TS = force->ftm2v*TS_dftb;
		if (update->ntimestep == 1) T0S0 = TS;
		} else {
		@@ -668,7 +669,7 @@ void FixMSST::final_integrate()
		{
		int i;
		double p_msst; // MSST driving pressure
		double TS,TS_term,escale_term;
		double TS_term,escale_term;

		// v update only for atoms in MSST group

		@@ -682,14 +683,6 @@ void FixMSST::final_integrate()

		int sd = direction;

		// for DFTB, extract TS_dftb from fix external
		// must convert energy to mv^2 units

		if (dftb) {
		TS_dftb = fix_external->compute_vector(0);
		TS = force->ftm2v*TS_dftb;
		} else TS = 0.0;

		// compute etot + extra terms for conserved quantity

		double e_scale = compute_etotal() + compute_scalar();

+6 −7

Original line number	Diff line number	Diff line
		@@ -93,7 +93,6 @@ class FixMSST : public Fix {
		double beta; // Energy conservation scaling factor

		int maxold; // allocated size of old_velocity
		double TS_dftb; // value needed from DFTB+ via fix external
		class FixExternal *fix_external; // ptr to fix external

		// functions

+1 −1

Original line number	Diff line number	Diff line
		@@ -161,7 +161,7 @@ void Fix::modify_params(int narg, char **arg)
		/* ----------------------------------------------------------------------
		setup for energy, virial computation
		see integrate::ev_set() for values of eflag (0-3) and vflag (0-6)
		fixes call this if use ev_tally()
		fixes call this if they use ev_tally()
		------------------------------------------------------------------------- */

		void Fix::ev_setup(int eflag, int vflag)