(ce91adef) · Commits · 郑智淋 / lammps

src/DIPOLE/pair_lj_cut_dipole_long.h

+11 −7

Original line number	Diff line number	Diff line
		@@ -65,20 +65,24 @@ E: Incorrect args in pair_style command

		Self-explanatory.

		E: Cannot (yet) use 'electron' units with dipoles

		This feature is not yet supported.

		E: Incorrect args for pair coefficients

		Self-explanatory. Check the input script or data file.

		E: Pair dipole/cut requires atom attributes q, mu, torque
		E: Pair dipole/long requires atom attributes q, mu, torque

		The atom style defined does not have these attributes.
		UNDOCUMENTED

		E: Cannot (yet) use 'electron' units with dipoles

		This feature is not yet supported.

		E: Pair style requires a KSpace style

		No kspace style is defined.

		U: Pair dipole/cut requires atom attributes q, mu, torque

		The atom style defined does not have these attributes.

		*/

src/DIPOLE/pair_lj_long_dipole_long.cpp

+11 −15

Original line number	Diff line number	Diff line
		@@ -59,22 +59,15 @@ PairLJLongDipoleLong::PairLJLongDipoleLong(LAMMPS *lmp) : Pair(lmp)
		// global settings
		// ----------------------------------------------------------------------

		#define PAIR_ILLEGAL "Illegal pair_style lj/long/dipole/long command"
		#define PAIR_CUTOFF "Only one cut-off allowed when requesting all long"
		#define PAIR_MISSING "Cut-offs missing in pair_style lj/long/dipole/long"
		#define PAIR_COUL_CUT "Coulombic cut not supported in pair_style lj/long/dipole/long"
		#define PAIR_LARGEST "Using largest cut-off for lj/long/dipole/long long long"
		#define PAIR_MIX "Geometric mixing assumed for 1/r^6 coefficients"

		void PairLJLongDipoleLong::options(char **arg, int order)
		{
		const char *option[] = {"long", "cut", "off", NULL};
		int i;

		if (!*arg) error->all(FLERR,PAIR_ILLEGAL);
		if (!*arg) error->all(FLERR,"Illegal pair_style lj/long/dipole/long command");
		for (i=0; option[i]&&strcmp(arg[0], option[i]); ++i);
		switch (i) {
		default: error->all(FLERR,PAIR_ILLEGAL);
		default: error->all(FLERR,"Illegal pair_style lj/long/dipole/long command");
		case 0: ewald_order \|= 1<<order; break; // set kspace r^-order
		case 2: ewald_off \|= 1<<order; // turn r^-order off
		case 1: break;
		@@ -91,16 +84,18 @@ void PairLJLongDipoleLong::settings(int narg, char **arg)
		options(++arg, 3);
		options(arg, 1);
		if (!comm->me && ewald_order&(1<<6))
		error->warning(FLERR,PAIR_MIX);
		error->warning(FLERR,"Geometric mixing assumed for 1/r^6 coefficients");
		if (!comm->me && ewald_order==((1<<3)\|(1<<6)))
		error->warning(FLERR,PAIR_LARGEST);
		error->warning(FLERR,
		"Using largest cut-off for lj/long/dipole/long long long");
		if (!*(++arg))
		error->all(FLERR,PAIR_MISSING);
		error->all(FLERR,"Cut-offs missing in pair_style lj/long/dipole/long");
		if (!((ewald_order^ewald_off)&(1<<3)))
		error->all(FLERR,PAIR_COUL_CUT);
		error->all(FLERR,
		"Coulombic cut not supported in pair_style lj/long/dipole/long");
		cut_lj_global = force->numeric(FLERR,*(arg++));
		if (narg == 4 && (ewald_order==74))
		error->all(FLERR,PAIR_CUTOFF);
		error->all(FLERR,"Only one cut-off allowed when requesting all long");
		if (narg == 4) cut_coul = force->numeric(FLERR,*(arg++));
		else cut_coul = cut_lj_global;

		@@ -194,7 +189,8 @@ void PairLJLongDipoleLong::extract(const char id, int &dim)

		void PairLJLongDipoleLong::coeff(int narg, char **arg)
		{
		if (narg < 4 \|\| narg > 5) error->all(FLERR,"Incorrect args for pair coefficients");
		if (narg < 4 \|\| narg > 5)
		error->all(FLERR,"Incorrect args for pair coefficients");
		if (!allocated) allocate();

		int ilo,ihi,jlo,jhi;

src/DIPOLE/pair_lj_long_dipole_long.h

+25 −8

Original line number	Diff line number	Diff line
		@@ -74,21 +74,21 @@ W: Geometric mixing assumed for 1/r^6 coefficients

		Self-explanatory.

		W: Using largest cutoff for lj/long/dipole/long
		W: Using largest cut-off for lj/long/dipole/long long long

		Self-exlanatory.
		UNDOCUMENTED

		E: Cutoffs missing in pair_style lj/long/dipole/long
		E: Cut-offs missing in pair_style lj/long/dipole/long

		Self-exlanatory.
		UNDOCUMENTED

		E: Coulombic cut not supported in pair_style lj/long/dipole/long

		Must use long-range Coulombic interactions.

		E: Only one cutoff allowed when requesting all long
		E: Only one cut-off allowed when requesting all long

		Self-explanatory.
		UNDOCUMENTED

		E: Incorrect args for pair coefficients

		@@ -108,10 +108,27 @@ The atom style defined does not have these attributes.

		E: Pair style is incompatible with KSpace style

		Self-explanatory.
		If a pair style with a long-range Coulombic component is selected,
		then a kspace style must also be used.

		E: Pair style lj/long/dipole/long does not currently support respa

		This feature is not yet supported.

		E: Pair cutoff < Respa interior cutoff

		UNDOCUMENTED

		U: Using largest cutoff for lj/long/dipole/long

		Self-exlanatory.

		U: Cutoffs missing in pair_style lj/long/dipole/long

		Self-exlanatory.

		U: Only one cutoff allowed when requesting all long

		Self-explanatory.

		*/

src/GPU/pair_gayberne_gpu.h

+4 −4

Original line number	Diff line number	Diff line
		@@ -49,15 +49,15 @@ class PairGayBerneGPU : public PairGayBerne {

		/* ERROR/WARNING messages:

		E: Pair gayberne/gpu requires atom style ellipsoid

		Self-explanatory.

		E: Insufficient memory on accelerator

		There is insufficient memory on one of the devices specified for the gpu
		package

		E: Pair gayberne/gpu requires atom style ellipsoid

		Self-explanatory.

		E: Cannot use newton pair with gayberne/gpu pair style

		Self-explanatory.

src/GRANULAR/fix_pour.h

+4 −0

Original line number	Diff line number	Diff line
		@@ -90,6 +90,10 @@ E: Fix pour region ID does not exist

		Self-explanatory.

		E: Fix pour polydisperse fractions do not sum to 1.0

		UNDOCUMENTED

		E: Must specify a region in fix pour

		The region keyword must be specified with this fix.

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