add various checks and improvements to identify incompatible uses and warn or... (f96b9e0d) · Commits · 郑智淋 / lammps

src/USER-QUIP/pair_quip.cpp

+4 −3

Original line number	Diff line number	Diff line
		@@ -42,6 +42,7 @@ PairQUIP::PairQUIP(LAMMPS *lmp) : Pair(lmp)
		single_enable = 0;
		one_coeff = 1;
		no_virial_fdotr_compute = 1;
		manybody_flag = 1;
		}

		PairQUIP::~PairQUIP()
		@@ -99,7 +100,7 @@ void PairQUIP::compute(int eflag, int vflag)
		jnum = numneigh[i];

		for (jj = 0; jj < jnum; jj++) {
		quip_neigh[iquip] = jlist[jj]+1;
		quip_neigh[iquip] = (jlist[jj] & NEIGHMASK) + 1;
		iquip++;
		}
		}
		@@ -131,7 +132,7 @@ void PairQUIP::compute(int eflag, int vflag)
		tmptag[ii] = tag[ii];
		if (tag[ii] > MAXSMALLINT) tmplarge=1;
		}
		MPI_Allreduce(&tmplarge,&toolarge,1,MPI_INT,MPI_MAX,comm);
		MPI_Allreduce(&tmplarge,&toolarge,1,MPI_INT,MPI_MAX,world);
		if (toolarge > 0)
		error->all(FLERR,"Pair style quip does not support 64-bit atom IDs");

		@@ -213,7 +214,7 @@ 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)
		if (strncmp(force->pair_style,"hybrid",6) == 0)
		error->all(FLERR,"Pair style quip is not compatible with hybrid styles");
		}