print warning (once) if EAM embedding data is out of sync, error out, if... (93a6d3a1) · Commits · 郑智淋 / lammps

src/MANYBODY/pair_eam.cpp

+11 −0

Changes for src/MANYBODY/pair_eam.cpp: 11 added lines, 0 removed lines.
Original line number	Diff line number	Diff line
		@@ -27,6 +27,7 @@
		#include "neigh_list.h"
		#include "memory.h"
		#include "error.h"
		#include "update.h"
		#include "utils.h"

		using namespace LAMMPS_NS;
		@@ -39,6 +40,7 @@ PairEAM::PairEAM(LAMMPS *lmp) : Pair(lmp)
		{
		restartinfo = 0;
		manybody_flag = 1;
		embedstep = -1;

		nmax = 0;
		rho = NULL;
		@@ -246,6 +248,7 @@ void PairEAM::compute(int eflag, int vflag)
		// communicate derivative of embedding function

		comm->forward_comm_pair(this);
		embedstep = update->ntimestep;

		// compute forces on each atom
		// loop over neighbors of my atoms
		@@ -808,6 +811,14 @@ double PairEAM::single(int i, int j, int itype, int jtype,
		double r,p,rhoip,rhojp,z2,z2p,recip,phi,phip,psip;
		double *coeff;

		if (!numforce)
		error->all(FLERR,"EAM embedding data required for this calculation is missing");

		if ((comm->me == 0) && (embedstep != update->ntimestep)) {
		error->warning(FLERR,"EAM embedding data not computed for this time step ");
		embedstep = update->ntimestep;
		}

		if (numforce[i] > 0) {
		p = rho[i]*rdrho + 1.0;
		m = static_cast<int> (p);

+1 −0

Changes for src/MANYBODY/pair_eam.h: 1 added line, 0 removed lines.
Original line number	Diff line number	Diff line
		@@ -66,6 +66,7 @@ class PairEAM : public Pair {
		int nmax; // allocated size of per-atom arrays
		double cutforcesq;
		double **scale;
		bigint embedstep; // timestep, the embedding term was computed

		// per-atom arrays