(746690d4) · Commits · 郑智淋 / lammps

src/ASPHERE/compute_erotate_asphere.cpp

+1 −1

Original line number	Diff line number	Diff line
		@@ -71,7 +71,7 @@ void ComputeERotateAsphere::init()
		for (int i = 0; i < nlocal; i++)
		if (mask[i] & groupbit)
		if (shape[type[i]][0] == 0.0)
		error->one("Compue erotate/asphere requires extended particles");
		error->one("Compute erotate/asphere requires extended particles");

		pfactor = 0.5 * force->mvv2e;
		calculate_inertia();

+1 −1

Original line number	Diff line number	Diff line
		@@ -96,7 +96,7 @@ void ComputeTempAsphere::init()
		for (int i = 0; i < nlocal; i++)
		if (mask[i] & groupbit)
		if (shape[type[i]][0] == 0.0)
		error->one("Compue temp/asphere requires extended particles");
		error->one("Compute temp/asphere requires extended particles");

		if (tempbias) {
		int i = modify->find_compute(id_bias);

+4 −3

Original line number	Diff line number	Diff line
		@@ -114,7 +114,8 @@ void FixBondSwap::init()
		error->all("Must use atom style with molecule IDs with fix bond/swap");

		int icompute = modify->find_compute(id_temp);
		if (icompute < 0) error->all("Temp ID for fix bond/swap does not exist");
		if (icompute < 0)
		error->all("Temperature ID for fix bond/swap does not exist");
		temperature = modify->compute[icompute];

		// pair and bonds must be defined
		@@ -604,11 +605,11 @@ int FixBondSwap::modify_param(int narg, char **arg)
		strcpy(id_temp,arg[1]);

		int icompute = modify->find_compute(id_temp);
		if (icompute < 0) error->all("Could not find fix_modify temp ID");
		if (icompute < 0) error->all("Could not find fix_modify temperature ID");
		temperature = modify->compute[icompute];

		if (temperature->tempflag == 0)
		error->all("Fix_modify temp ID does not compute temperature");
		error->all("Fix_modify temperature ID does not compute temperature");
		if (temperature->igroup != igroup && comm->me == 0)
		error->warning("Group for fix_modify temp != fix group");
		return 2;

+1 −1

Original line number	Diff line number	Diff line
		@@ -193,7 +193,7 @@ void FixReaxBonds::OutputReaxBonds(int timestep, FILE *fp)
		numbonds = nint(buf[j+1]);
		if (numbonds > nsbmax_most) {
		char str[128];
		sprintf(str,"numbonds > nsbmax_most");
		sprintf(str,"Fix reax/bonds numbonds > nsbmax_most");
		error->one(str);
		}

+2 −2

Original line number	Diff line number	Diff line
		@@ -55,7 +55,7 @@ ComputeHeatFlux::ComputeHeatFlux(LAMMPS lmp, int narg, char *arg) :
		strcpy(id_atomPE,arg[3]);

		int icompute = modify->find_compute(id_atomPE);
		if (icompute < 0) error->all("Could not find compute heat/flux pe/atom ID");
		if (icompute < 0) error->all("Could not find compute heat/flux compute ID");
		if (modify->compute[icompute]->peatomflag == 0)
		error->all("Compute heat/flux compute ID does not compute pe/atom");

		@@ -83,7 +83,7 @@ void ComputeHeatFlux::init()

		int icompute = modify->find_compute(id_atomPE);
		if (icompute < 0)
		error->all("Pe/atom ID for compute heat/flux does not exist");
		error->all("Compute ID for compute heat/flux does not exist");
		atomPE = modify->compute[icompute];

		pair = force->pair;