protect LAMMPS from calling incompatible QUIP library with -DLAMMPS_BIGBIG (085cbee1) · Commits · 郑智淋 / lammps

src/USER-QUIP/pair_quip.cpp

+11 −0

Original line number	Diff line number	Diff line
		@@ -124,12 +124,23 @@ void PairQUIP::compute(int eflag, int vflag)
		lattice[7] = domain->yz;
		lattice[8] = domain->zprd;

		#if defined(LAMMPS_BIGBIG)
		error->all(FLERR,"Pair style quip does not support -DLAMMPS_BIGBIG");
		// quip_lammps_longint_wrapper(
		// (&nlocal,&nghost,atomic_numbers,tag,
		// &inum,&sum_num_neigh,ilist,
		// quip_num_neigh,quip_neigh,lattice,
		// quip_potential,&n_quip_potential,&x[0][0],
		// &quip_energy,quip_local_e,quip_virial,quip_local_virial,quip_force);
		#else
		quip_lammps_wrapper
		(&nlocal,&nghost,atomic_numbers,tag,
		&inum,&sum_num_neigh,ilist,
		quip_num_neigh,quip_neigh,lattice,
		quip_potential,&n_quip_potential,&x[0][0],
		&quip_energy,quip_local_e,quip_virial,quip_local_virial,quip_force);
		#endif

		iquip = 0;
		for (ii = 0; ii < ntotal; ii++) {
		for( jj = 0; jj < 3; jj++ ) {

+5 −0

Original line number	Diff line number	Diff line
		@@ -29,6 +29,11 @@ extern "C"
		int, int, double*,
		int, int, double*,
		double, double, double, double, double*);
		// void quip_lammps_longint_wrapper(int, int, int, int64_t,
		// int, int, int*,
		// int, int, double*,
		// int, int, double*,
		// double, double, double, double, double*);
		void quip_lammps_potential_initialise(int, int, double, char, int, char, int*);
		}

Original line number	Diff line number	Diff line
		@@ -29,6 +29,11 @@ extern "C"
		int, int, double*,
		int, int, double*,
		double, double, double, double, double*);
		// void quip_lammps_longint_wrapper(int, int, int, int64_t,
		// int, int, int*,
		// int, int, double*,
		// int, int, double*,
		// double, double, double, double, double*);
		void quip_lammps_potential_initialise(int, int, double, char, int, char, int*);
		}