avoid abort when timeout appears in temper commands (207976f4) · Commits · 郑智淋 / lammps

src/REPLICA/temper.cpp

+2 −3

Original line number	Diff line number	Diff line
		@@ -215,12 +215,11 @@ 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

		timer->init_timeout();
		update->integrate->run(nevery);
		if (timer->is_timeout()) break;

		// compute PE
		// notify compute it will be called at next swap

+2 −4

Original line number	Diff line number	Diff line
		@@ -237,12 +237,11 @@ 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

		timer->init_timeout();
		update->integrate->run(nevery);
		if (timer->is_timeout()) break;

		// compute PE
		// notify compute it will be called at next swap
		@@ -250,7 +249,6 @@ void TemperGrem::command(int narg, char **arg)
		pe = pe_compute->compute_scalar();
		pe_compute->addstep(update->ntimestep + nevery);


		// which = which of 2 kinds of swaps to do (0,1)

		if (!ranswap) which = iswap % 2;

+2 −3

Original line number	Diff line number	Diff line
		@@ -216,12 +216,11 @@ 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

		timer->init_timeout();
		update->integrate->run(nevery);
		if (timer->is_timeout()) break;

		// compute PE
		// notify compute it will be called at next swap