add timer timeout support to temper commands (58404946) · Commits · 郑智淋 / lammps

src/REPLICA/temper.cpp

+6 −1

Original line number	Diff line number	Diff line
		@@ -103,12 +103,14 @@ void Temper::command(int narg, char **arg)
		(!utils::strmatch(modify->fix[whichfix]->style,"^langevin")) &&
		(!utils::strmatch(modify->fix[whichfix]->style,"^gl[de]$")) &&
		(!utils::strmatch(modify->fix[whichfix]->style,"^rigid/nvt")) &&
		(!utils::strcmp(modify->fix[whichfix]->style,"^temp/"))
		(!utils::strcmp(modify->fix[whichfix]->style,"^temp/")))
		error->universe_all(FLERR,"Tempering temperature fix is not supported");

		// setup for long tempering run

		update->whichflag = 1;
		timer->init_timeout();

		update->nsteps = nsteps;
		update->beginstep = update->firststep = update->ntimestep;
		update->endstep = update->laststep = update->firststep + nsteps;
		@@ -213,6 +215,9 @@ void Temper::command(int narg, char **arg)

		for (int iswap = 0; iswap < nswaps; iswap++) {

		if (timer->is_timeout()) break;
		timer->init_timeout();

		// run for nevery timesteps

		update->integrate->run(nevery);

+5 −0

Original line number	Diff line number	Diff line
		@@ -130,6 +130,8 @@ void TemperGrem::command(int narg, char **arg)
		// setup for long tempering run

		update->whichflag = 1;
		timer->init_timeout();

		update->nsteps = nsteps;
		update->beginstep = update->firststep = update->ntimestep;
		update->endstep = update->laststep = update->firststep + nsteps;
		@@ -235,6 +237,9 @@ void TemperGrem::command(int narg, char **arg)

		for (int iswap = 0; iswap < nswaps; iswap++) {

		if (timer->is_timeout()) break;
		timer->init_timeout();

		// run for nevery timesteps

		update->integrate->run(nevery);

+5 −0

Original line number	Diff line number	Diff line
		@@ -109,6 +109,8 @@ void TemperNPT::command(int narg, char **arg)
		// setup for long tempering run

		update->whichflag = 1;
		timer->init_timeout();

		update->nsteps = nsteps;
		update->beginstep = update->firststep = update->ntimestep;
		update->endstep = update->laststep = update->firststep + nsteps;
		@@ -214,6 +216,9 @@ void TemperNPT::command(int narg, char **arg)

		for (int iswap = 0; iswap < nswaps; iswap++) {

		if (timer->is_timeout()) break;
		timer->init_timeout();

		// run for nevery timesteps

		update->integrate->run(nevery);