port support for scale[] factor with fix adapt to OPT and USER-OMP (10034ce3) · Commits · 郑智淋 / lammps

src/OPT/pair_eam_opt.cpp

+5 −2

Original line number	Original line	Diff line number	Diff line
	@@ -247,6 +247,7 @@ void PairEAMOpt::eval()
	if (EFLAG) {		if (EFLAG) {
	double phi = ((coeff[3]p + coeff[4])p + coeff[5])*p + coeff[6];		double phi = ((coeff[3]p + coeff[4])p + coeff[5])*p + coeff[6];
	if (rho[i] > rhomax) phi += fp[i] * (rho[i]-rhomax);		if (rho[i] > rhomax) phi += fp[i] * (rho[i]-rhomax);
			phi *= scale[type[i]][type[i]];
	if (eflag_global) eng_vdwl += phi;		if (eflag_global) eng_vdwl += phi;
	if (eflag_atom) eatom[i] += phi;		if (eflag_atom) eatom[i] += phi;
	}		}
	@@ -273,6 +274,7 @@ void PairEAMOpt::eval()
	double tmpfz = 0.0;		double tmpfz = 0.0;

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

	for (jj = 0; jj < jnum; jj++) {		for (jj = 0; jj < jnum; jj++) {
	j = jlist[jj];		j = jlist[jj];
	@@ -316,12 +318,13 @@ void PairEAMOpt::eval()
	// psip needs both fp[i] and fp[j] terms since r_ij appears in two		// psip needs both fp[i] and fp[j] terms since r_ij appears in two
	// terms of embed eng: Fi(sum rho_ij) and Fj(sum rho_ji)		// terms of embed eng: Fi(sum rho_ij) and Fj(sum rho_ji)
	// hence embed' = Fi(sum rho_ij) rhojp + Fj(sum rho_ji) rhoip		// hence embed' = Fi(sum rho_ij) rhojp + Fj(sum rho_ji) rhoip
			// scale factor can be applied by thermodynamic integration

	double recip = 1.0/r;		double recip = 1.0/r;
	double phi = z2*recip;		double phi = z2*recip;
	double phip = z2precip - phirecip;		double phip = z2precip - phirecip;
	double psip = fp[i]rhojp + fp[j]rhoip + phip;		double psip = fp[i]rhojp + fp[j]rhoip + phip;
	double fpair = -psip*recip;		double fpair = -scale_i[jtype]psiprecip;

	tmpfx += delx*fpair;		tmpfx += delx*fpair;
	tmpfy += dely*fpair;		tmpfy += dely*fpair;
	@@ -332,7 +335,7 @@ void PairEAMOpt::eval()
	ff[j].z -= delz*fpair;		ff[j].z -= delz*fpair;
	}		}

	if (EFLAG) evdwl = phi;		if (EFLAG) evdwl = scale_i[jtype]*phi;

	if (EVFLAG) ev_tally(i,j,nlocal,NEWTON_PAIR,		if (EVFLAG) ev_tally(i,j,nlocal,NEWTON_PAIR,
	evdwl,0.0,fpair,delx,dely,delz);		evdwl,0.0,fpair,delx,dely,delz);

src/USER-OMP/pair_eam_omp.cpp

+4 −3

Original line number	Original line	Diff line number	Diff line
	@@ -203,7 +203,7 @@ void PairEAMOMP::eval(int iifrom, int iito, ThrData * const thr)
	if (EFLAG) {		if (EFLAG) {
	phi = ((coeff[3]p + coeff[4])p + coeff[5])*p + coeff[6];		phi = ((coeff[3]p + coeff[4])p + coeff[5])*p + coeff[6];
	if (rho[i] > rhomax) phi += fp[i] * (rho[i]-rhomax);		if (rho[i] > rhomax) phi += fp[i] * (rho[i]-rhomax);
	e_tally_thr(this, i, i, nlocal, NEWTON_PAIR, phi, 0.0, thr);		e_tally_thr(this, i, i, nlocal, NEWTON_PAIR, scale[type[i]][type[i]]*phi, 0.0, thr);
	}		}
	}		}

	@@ -230,6 +230,7 @@ void PairEAMOMP::eval(int iifrom, int iito, ThrData * const thr)
	ztmp = x[i].z;		ztmp = x[i].z;
	itype = type[i];		itype = type[i];
	fxtmp = fytmp = fztmp = 0.0;		fxtmp = fytmp = fztmp = 0.0;
			const double * _noalias const scale_i = scale[itype];

	jlist = firstneigh[i];		jlist = firstneigh[i];
	jnum = numneigh[i];		jnum = numneigh[i];
	@@ -274,7 +275,7 @@ void PairEAMOMP::eval(int iifrom, int iito, ThrData * const thr)
	phi = z2*recip;		phi = z2*recip;
	phip = z2precip - phirecip;		phip = z2precip - phirecip;
	psip = fp[i]rhojp + fp[j]rhoip + phip;		psip = fp[i]rhojp + fp[j]rhoip + phip;
	fpair = -psip*recip;		fpair = -scale_i[jtype]psiprecip;

	fxtmp += delx*fpair;		fxtmp += delx*fpair;
	fytmp += dely*fpair;		fytmp += dely*fpair;
	@@ -285,7 +286,7 @@ void PairEAMOMP::eval(int iifrom, int iito, ThrData * const thr)
	f[j].z -= delz*fpair;		f[j].z -= delz*fpair;
	}		}

	if (EFLAG) evdwl = phi;		if (EFLAG) evdwl = scale_i[jtype]*phi;
	if (EVFLAG) ev_tally_thr(this, i,j,nlocal,NEWTON_PAIR,		if (EVFLAG) ev_tally_thr(this, i,j,nlocal,NEWTON_PAIR,
	evdwl,0.0,fpair,delx,dely,delz,thr);		evdwl,0.0,fpair,delx,dely,delz,thr);
	}		}

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