rename count_embed to numforce and move the location where numforce is set to 0 (48894884) · Commits · 郑智淋 / lammps

src/MANYBODY/pair_eam.cpp

+8 −8

Original line number	Diff line number	Diff line
		@@ -43,7 +43,7 @@ PairEAM::PairEAM(LAMMPS *lmp) : Pair(lmp)
		nmax = 0;
		rho = NULL;
		fp = NULL;
		count_embed = NULL;
		numforce = NULL;
		map = NULL;
		type2frho = NULL;

		@@ -78,7 +78,7 @@ PairEAM::~PairEAM()

		memory->destroy(rho);
		memory->destroy(fp);
		memory->destroy(count_embed);
		memory->destroy(numforce);

		if (allocated) {
		memory->destroy(setflag);
		@@ -153,11 +153,11 @@ void PairEAM::compute(int eflag, int vflag)
		if (atom->nmax > nmax) {
		memory->destroy(rho);
		memory->destroy(fp);
		memory->destroy(count_embed);
		memory->destroy(numforce);
		nmax = atom->nmax;
		memory->create(rho,nmax,"pair:rho");
		memory->create(fp,nmax,"pair:fp");
		memory->create(count_embed,nmax,"pair:count_embed");
		memory->create(numforce,nmax,"pair:numforce");
		}

		double **x = atom->x;
		@@ -234,7 +234,6 @@ void PairEAM::compute(int eflag, int vflag)
		p = MIN(p,1.0);
		coeff = frho_spline[type2frho[type[i]]][m];
		fp[i] = (coeff[0]p + coeff[1])p + coeff[2];
		count_embed[i] = 0;
		if (eflag) {
		phi = ((coeff[3]p + coeff[4])p + coeff[5])*p + coeff[6];
		if (rho[i] > rhomax) phi += fp[i] * (rho[i]-rhomax);
		@@ -260,6 +259,7 @@ void PairEAM::compute(int eflag, int vflag)

		jlist = firstneigh[i];
		jnum = numneigh[i];
		numforce[i] = 0;

		for (jj = 0; jj < jnum; jj++) {
		j = jlist[jj];
		@@ -271,7 +271,7 @@ void PairEAM::compute(int eflag, int vflag)
		rsq = delxdelx + delydely + delz*delz;

		if (rsq < cutforcesq) {
		++count_embed[i];
		++numforce[i];
		jtype = type[j];
		r = sqrt(rsq);
		p = r*rdr + 1.0;
		@@ -808,7 +808,7 @@ 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 (count_embed[i] > 0) {
		if (numforce[i] > 0) {
		p = rho[i]*rdrho + 1.0;
		m = static_cast<int> (p);
		m = MAX(1,MIN(m,nrho-1));
		@@ -817,7 +817,7 @@ double PairEAM::single(int i, int j, int itype, int jtype,
		coeff = frho_spline[type2frho[itype]][m];
		phi = ((coeff[3]p + coeff[4])p + coeff[5])*p + coeff[6];
		if (rho[i] > rhomax) phi += fp[i] * (rho[i]-rhomax);
		phi *= 1.0/static_cast<double>(count_embed[i]);
		phi *= 1.0/static_cast<double>(numforce[i]);
		} else phi = 0.0;

		r = sqrt(rsq);

src/MANYBODY/pair_eam.h

+1 −1

Original line number	Diff line number	Diff line
		@@ -70,7 +70,7 @@ class PairEAM : public Pair {
		// per-atom arrays

		double rho,fp;
		int *count_embed;
		int *numforce;

		// potentials as file data

src/OPT/pair_eam_opt.cpp

+4 −4

Original line number	Diff line number	Diff line
		@@ -82,11 +82,11 @@ void PairEAMOpt::eval()
		if (atom->nmax > nmax) {
		memory->destroy(rho);
		memory->destroy(fp);
		memory->destroy(count_embed);
		memory->destroy(numforce);
		nmax = atom->nmax;
		memory->create(rho,nmax,"pair:rho");
		memory->create(fp,nmax,"pair:fp");
		memory->create(count_embed,nmax,"pair:count_embed");
		memory->create(numforce,nmax,"pair:numforce");
		}

		double** _noalias x = atom->x;
		@@ -240,7 +240,6 @@ void PairEAMOpt::eval()
		++m;
		coeff = frho_spline[type2frho[type[i]]][m];
		fp[i] = (coeff[0]p + coeff[1])p + coeff[2];
		count_embed[i] = 0;
		if (EFLAG) {
		double phi = ((coeff[3]p + coeff[4])p + coeff[5])*p + coeff[6];
		if (rho[i] > rhomax) phi += fp[i] * (rho[i]-rhomax);
		@@ -272,6 +271,7 @@ void PairEAMOpt::eval()

		fast_gamma_t* _noalias tabssi = &tabss[itype1ntypesnr];
		double* _noalias scale_i = scale[itype1+1]+1;
		numforce[i] = 0;

		for (jj = 0; jj < jnum; jj++) {
		j = jlist[jj];
		@@ -283,7 +283,7 @@ void PairEAMOpt::eval()
		double rsq = delxdelx + delydely + delz*delz;

		if (rsq < tmp_cutforcesq) {
		++count_embed[i];
		++numforce[i];
		jtype = type[j] - 1;
		double r = sqrt(rsq);
		double rhoip,rhojp,z2,z2p;

src/USER-OMP/pair_eam_omp.cpp

+4 −4

Original line number	Diff line number	Diff line
		@@ -51,11 +51,11 @@ void PairEAMOMP::compute(int eflag, int vflag)
		if (atom->nmax > nmax) {
		memory->destroy(rho);
		memory->destroy(fp);
		memory->destroy(count_embed);
		memory->destroy(numforce);
		nmax = atom->nmax;
		memory->create(rho,nthreads*nmax,"pair:rho");
		memory->create(fp,nmax,"pair:fp");
		memory->create(count_embed,nmax,"pair:count_embed");
		memory->create(numforce,nmax,"pair:numforce");
		}

		#if defined(_OPENMP)
		@@ -200,7 +200,6 @@ void PairEAMOMP::eval(int iifrom, int iito, ThrData * const thr)
		p = MIN(p,1.0);
		coeff = frho_spline[type2frho[type[i]]][m];
		fp[i] = (coeff[0]p + coeff[1])p + coeff[2];
		count_embed[i] = 0;
		if (EFLAG) {
		phi = ((coeff[3]p + coeff[4])p + coeff[5])*p + coeff[6];
		if (rho[i] > rhomax) phi += fp[i] * (rho[i]-rhomax);
		@@ -235,6 +234,7 @@ void PairEAMOMP::eval(int iifrom, int iito, ThrData * const thr)

		jlist = firstneigh[i];
		jnum = numneigh[i];
		numforce[i] = 0;

		for (jj = 0; jj < jnum; jj++) {
		j = jlist[jj];
		@@ -246,7 +246,7 @@ void PairEAMOMP::eval(int iifrom, int iito, ThrData * const thr)
		rsq = delxdelx + delydely + delz*delz;

		if (rsq < cutforcesq) {
		++count_embed[i];
		++numforce[i];
		jtype = type[j];
		r = sqrt(rsq);
		p = r*rdr + 1.0;

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