add workaround that allows pair style quip to work with -DLAMMPS_BIGBIG,... (02572a40) · Commits · 郑智淋 / lammps

src/USER-QUIP/pair_quip.cpp

+30 −17

Original line number	Diff line number	Diff line
		@@ -125,26 +125,37 @@ void PairQUIP::compute(int eflag, int vflag)
		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);
		int *tmptag = new int[ntotal];
		int tmplarge = 0, toolarge = 0;
		for (ii = 0; ii < ntotal; ++ii) {
		tmptag[ii] = tag[ii];
		if (tag[ii] > MAXSMALLINT) tmplarge=1;
		}
		MPI_Allreduce(&tmplarge,&toolarge,1,MPI_INT,MPI_MAX,comm);
		if (toolarge > 0)
		error->all(FLERR,"Pair style quip does not support 64-bit atom IDs");

		quip_lammps_wrapper(&nlocal,&nghost,atomic_numbers,tmptag,
		&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);

		delete[] tmptag;
		#else
		quip_lammps_wrapper
		(&nlocal,&nghost,atomic_numbers,tag,
		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);
		&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++ ) {
		f[ii][jj] = quip_force[iquip];
		f[ii][jj] += quip_force[iquip];
		iquip++;
		}
		}
		@@ -202,6 +213,8 @@ void PairQUIP::compute(int eflag, int vflag)
		void PairQUIP::settings(int narg, char **arg)
		{
		if (narg != 0) error->all(FLERR,"Illegal pair_style command");
		if (strncmp(force->pair->style,"hybrid",6) == 0)
		error->all(FLERR,"Pair style quip is not compatible with hybrid styles");
		}

		/* ----------------------------------------------------------------------

src/USER-QUIP/pair_quip.h

+0 −5

Original line number	Diff line number	Diff line
		@@ -29,11 +29,6 @@ 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
		@@ -29,11 +29,6 @@ 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*);
		}

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