(f2db3214) · Commits · 郑智淋 / lammps

src/temper.cpp

+16 −14

Original line number	Diff line number	Diff line
		@@ -41,6 +41,7 @@ using namespace LAMMPS_NS;
		#define NVT 1
		#define LANGEVIN 2
		// #define TEMPER_DEBUG 1

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

		Temper::Temper(LAMMPS *lmp) : Pointers(lmp) {}
		@@ -66,22 +67,11 @@ void Temper::command(int narg, char **arg)
		{
		if (universe->nworlds == 1)
		error->all("Must have more than one processor partition to temper");

		if (narg != 6 && narg != 7) error->universe_all("Illegal temper command");

		if (domain->box_exist == 0)
		error->all("Temper command before simulation box is defined");
		if (narg != 6 && narg != 7) error->universe_all("Illegal temper command");

		update->nsteps = atoi(arg[0]);
		update->beginstep = update->firststep = update->ntimestep;
		update->endstep = update->laststep = update->firststep + update->nsteps;
		update->whichflag = 0;

		lmp->init();

		// grab temper command args

		int nsteps = update->nsteps;
		int nsteps = atoi(arg[0]);
		nevery = atoi(arg[1]);
		double temp = atof(arg[2]);

		@@ -98,6 +88,7 @@ void Temper::command(int narg, char **arg)

		// swap frequency must evenly divide total # of timesteps

		if (nevery == 0) error->universe_all("Invalid frequency in temper command");
		nswaps = nsteps/nevery;
		if (nswaps*nevery != nsteps)
		error->universe_all("Non integer # of swaps in temper command");
		@@ -109,7 +100,7 @@ void Temper::command(int narg, char **arg)
		error->universe_all("Thermodynamics not computed on tempering swap steps");

		if (output->thermo->peflag == 0)
		error->universe_all("Thermodynamics must compute PE for temper");
		error->universe_all("Thermodynamics must compute PE for temper command");

		// fix style must be appropriate for temperature control

		@@ -118,6 +109,15 @@ void Temper::command(int narg, char **arg)
		fixstyle = LANGEVIN;
		else error->universe_all("Tempering fix is not valid");

		// setup for long tempering run

		update->whichflag = 0;
		update->nsteps = nsteps;
		update->beginstep = update->firststep = update->ntimestep;
		update->endstep = update->laststep = update->firststep + nsteps;

		lmp->init();

		// local storage

		me_universe = universe->me;
		@@ -296,6 +296,8 @@ void Temper::command(int narg, char **arg)

		timer->barrier_stop(TIME_LOOP);

		update->integrate->cleanup();

		Finish finish(lmp);
		finish.end(1);

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