detect and error out when timestep was reset when restarting fixes atom/swap, gcmc, or deposit (f73c848e) · Commits · 郑智淋 / lammps

src/MC/fix_atom_swap.cpp

+5 −0

Original line number	Original line	Diff line number	Diff line
	@@ -777,6 +777,7 @@ void FixAtomSwap::write_restart(FILE *fp)
	list[n++] = ubuf(next_reneighbor).d;		list[n++] = ubuf(next_reneighbor).d;
	list[n++] = nswap_attempts;		list[n++] = nswap_attempts;
	list[n++] = nswap_successes;		list[n++] = nswap_successes;
			list[n++] = ubuf(update->ntimestep).d;

	if (comm->me == 0) {		if (comm->me == 0) {
	int size = n * sizeof(double);		int size = n * sizeof(double);
	@@ -804,4 +805,8 @@ void FixAtomSwap::restart(char *buf)

	nswap_attempts = static_cast<int>(list[n++]);		nswap_attempts = static_cast<int>(list[n++]);
	nswap_successes = static_cast<int>(list[n++]);		nswap_successes = static_cast<int>(list[n++]);

			bigint ntimestep_restart = (bigint) ubuf(list[n++]).i;
			if (ntimestep_restart != update->ntimestep)
			error->all(FLERR,"Must not reset timestep when restarting fix atom/swap");
	}		}

+5 −1

Original line number	Original line	Diff line number	Diff line
	@@ -2543,7 +2543,7 @@ void FixGCMC::write_restart(FILE *fp)
	list[n++] = ndeletion_successes;		list[n++] = ndeletion_successes;
	list[n++] = ninsertion_attempts;		list[n++] = ninsertion_attempts;
	list[n++] = ninsertion_successes;		list[n++] = ninsertion_successes;
			list[n++] = ubuf(update->ntimestep).d;

	if (comm->me == 0) {		if (comm->me == 0) {
	int size = n * sizeof(double);		int size = n * sizeof(double);
	@@ -2577,6 +2577,10 @@ void FixGCMC::restart(char *buf)
	ndeletion_successes = list[n++];		ndeletion_successes = list[n++];
	ninsertion_attempts = list[n++];		ninsertion_attempts = list[n++];
	ninsertion_successes = list[n++];		ninsertion_successes = list[n++];

			bigint ntimestep_restart = (bigint) ubuf(list[n++]).i;
			if (ntimestep_restart != update->ntimestep)
			error->all(FLERR,"Must not reset timestep when restarting fix gcmc");
	}		}

	void FixGCMC::grow_molecule_arrays(int nmolatoms) {		void FixGCMC::grow_molecule_arrays(int nmolatoms) {

+6 −1

Original line number	Original line	Diff line number	Diff line
	@@ -798,11 +798,12 @@ void FixDeposit::options(int narg, char **arg)
	void FixDeposit::write_restart(FILE *fp)		void FixDeposit::write_restart(FILE *fp)
	{		{
	int n = 0;		int n = 0;
	double list[4];		double list[5];
	list[n++] = random->state();		list[n++] = random->state();
	list[n++] = ninserted;		list[n++] = ninserted;
	list[n++] = nfirst;		list[n++] = nfirst;
	list[n++] = ubuf(next_reneighbor).d;		list[n++] = ubuf(next_reneighbor).d;
			list[n++] = ubuf(update->ntimestep).d;

	if (comm->me == 0) {		if (comm->me == 0) {
	int size = n * sizeof(double);		int size = n * sizeof(double);
	@@ -825,6 +826,10 @@ void FixDeposit::restart(char *buf)
	nfirst = static_cast<int> (list[n++]);		nfirst = static_cast<int> (list[n++]);
	next_reneighbor = (bigint) ubuf(list[n++]).i;		next_reneighbor = (bigint) ubuf(list[n++]).i;

			bigint ntimestep_restart = (bigint) ubuf(list[n++]).i;
			if (ntimestep_restart != update->ntimestep)
			error->all(FLERR,"Must not reset timestep when restarting this fix");

	random->reset(seed);		random->reset(seed);
	}		}