(0ce16af7) · Commits · 郑智淋 / lammps

src/GPU/fix_gpu.cpp

+7 −1

Original line number	Diff line number	Diff line
		@@ -163,6 +163,12 @@ int FixGPU::setmask()

		void FixGPU::init()
		{
		// GPU package cannot be used with atom_style template

		if (atom->molecular == 2)
		error->all(FLERR,"GPU package does not (yet) work with "
		"atom_style template");

		// hybrid cannot be used with force/neigh option

		if (_gpu_mode == GPU_NEIGH \|\| _gpu_mode == GPU_HYB_NEIGH)
		@@ -188,7 +194,7 @@ void FixGPU::init()
		force->pair->no_virial_fdotr_compute = 1;
		}

		// r-RESPA support
		// rRESPA support

		if (strstr(update->integrate_style,"respa"))
		_nlevels_respa = ((Respa *) update->integrate)->nlevels;

src/GRANULAR/fix_pour.cpp

+17 −5

Original line number	Diff line number	Diff line
		@@ -121,9 +121,14 @@ FixPour::FixPour(LAMMPS lmp, int narg, char *arg) :
		error->all(FLERR,"Fix pour molecule must have coordinates");
		if (onemol->typeflag == 0)
		error->all(FLERR,"Fix pour molecule must have atom types");
		if (ntype+onemol->maxtype <= 0 \|\| ntype+onemol->maxtype > atom->ntypes)
		if (ntype+onemol->ntypes <= 0 \|\| ntype+onemol->ntypes > atom->ntypes)
		error->all(FLERR,"Invalid atom type in fix pour mol command");

		if (atom->molecular == 2 && onemol != atom->avec->onemols[0])
		error->all(FLERR,"Fix pour molecule template ID must be same "
		"as atom style template ID");
		onemol->check_attributes(0);

		// fix pour uses geoemetric center of molecule for insertion

		onemol->compute_center();
		@@ -325,7 +330,8 @@ void FixPour::init()
		int tmp;
		if (onemol != (Molecule *) fixrigid->extract("onemol",tmp))
		error->all(FLERR,
		"Fix pour and fix rigid/small not using same molecule ID");
		"Fix pour and fix rigid/small not using "
		"same molecule template ID");
		}

		// if shakeflag defined, check for SHAKE fix
		@@ -338,7 +344,8 @@ void FixPour::init()
		fixshake = modify->fix[ifix];
		int tmp;
		if (onemol != (Molecule *) fixshake->extract("onemol",tmp))
		error->all(FLERR,"Fix pour and fix shake not using same molecule ID");
		error->all(FLERR,"Fix pour and fix shake not using "
		"same molecule template ID");
		}
		}

		@@ -585,8 +592,13 @@ void FixPour::pre_exchange()
		else atom->avec->create_atom(ntype+onemol->type[m],coords[m]);
		int n = atom->nlocal - 1;
		atom->tag[n] = maxtag_all + m+1;
		if (mode == MOLECULE && atom->molecule_flag)
		atom->molecule[n] = maxmol_all+1;
		if (mode == MOLECULE) {
		if (atom->molecular) atom->molecule[n] = maxmol_all+1;
		if (atom->molecular == 2) {
		atom->molindex[n] = 0;
		atom->molatom[n] = m;
		}
		}
		atom->mask[n] = 1 \| groupbit;
		atom->image[n] = imageflags[m];
		atom->v[n][0] = vnew[0];

src/MC/fix_bond_break.cpp

+1 −1

Original line number	Diff line number	Diff line
		@@ -78,7 +78,7 @@ FixBondBreak::FixBondBreak(LAMMPS lmp, int narg, char *arg) :

		// error check

		if (atom->molecular == 0)
		if (atom->molecular != 1)
		error->all(FLERR,"Cannot use fix bond/break with non-molecular systems");

		// initialize Marsaglia RNG with processor-unique seed

src/MC/fix_bond_create.cpp

+1 −1

Original line number	Diff line number	Diff line
		@@ -107,7 +107,7 @@ FixBondCreate::FixBondCreate(LAMMPS lmp, int narg, char *arg) :

		// error check

		if (atom->molecular == 0)
		if (atom->molecular != 1)
		error->all(FLERR,"Cannot use fix bond/create with non-molecular systems");
		if (iatomtype == jatomtype &&
		((imaxbond != jmaxbond) \|\| (inewtype != jnewtype)))

src/MC/fix_bond_swap.cpp

+5 −0

Original line number	Diff line number	Diff line
		@@ -72,6 +72,11 @@ FixBondSwap::FixBondSwap(LAMMPS lmp, int narg, char *arg) :
		int seed = force->inumeric(FLERR,arg[5]);
		random = new RanMars(lmp,seed + comm->me);

		// error check

		if (atom->molecular != 1)
		error->all(FLERR,"Cannot use fix bond/swap with non-molecular systems");

		// create a new compute temp style
		// id = fix-ID + temp, compute group = fix group

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