MEAM/C: code optimization for faster codegen (7efb42f0) · Commits · 郑智淋 / lammps

src/USER-MEAMC/meam_dens_init.cpp

+79 −79

Original line number	Original line	Diff line number	Diff line
	@@ -127,33 +127,39 @@ MEAM::getscreen(int i, double* scrfcn, double* dscrfcn, double* fcpair, double**
	delyij = yjtmp - yitmp;		delyij = yjtmp - yitmp;
	delzij = zjtmp - zitmp;		delzij = zjtmp - zitmp;
	rij2 = delxij * delxij + delyij * delyij + delzij * delzij;		rij2 = delxij * delxij + delyij * delyij + delzij * delzij;
	rij = sqrt(rij2);
			if (rij2 > this->cutforcesq) {
			dscrfcn[jn] = 0.0;
			scrfcn[jn] = 0.0;
			fcpair[jn] = 0.0;
			continue;
			}

	const double rbound = this->ebound_meam[elti][eltj] * rij2;		const double rbound = this->ebound_meam[elti][eltj] * rij2;
	if (rij > this->rc_meam) {		rij = sqrt(rij2);
	fcij = 0.0;		rnorm = (this->cutforce - rij) * drinv;
	dfcij = 0.0;
	sij = 0.0;
	} else {
	rnorm = (this->rc_meam - rij) * drinv;
	sij = 1.0;		sij = 1.0;

	// if rjk2 > ebound*rijsq, atom k is definitely outside the ellipse		// if rjk2 > ebound*rijsq, atom k is definitely outside the ellipse
	for (kn = 0; kn < numneigh_full; kn++) {		for (kn = 0; kn < numneigh_full; kn++) {
	k = firstneigh_full[kn];		k = firstneigh_full[kn];
			if (k == j) continue;
	eltk = fmap[type[k]];		eltk = fmap[type[k]];
	if (eltk < 0) continue;		if (eltk < 0) continue;
	if (k == j) continue;

	delxjk = x[k][0] - xjtmp;		xktmp = x[k][0];
	delyjk = x[k][1] - yjtmp;		yktmp = x[k][1];
	delzjk = x[k][2] - zjtmp;		zktmp = x[k][2];

			delxjk = xktmp - xjtmp;
			delyjk = yktmp - yjtmp;
			delzjk = zktmp - zjtmp;
	rjk2 = delxjk * delxjk + delyjk * delyjk + delzjk * delzjk;		rjk2 = delxjk * delxjk + delyjk * delyjk + delzjk * delzjk;
	if (rjk2 > rbound) continue;		if (rjk2 > rbound) continue;

	delxik = x[k][0] - xitmp;		delxik = xktmp - xitmp;
	delyik = x[k][1] - yitmp;		delyik = yktmp - yitmp;
	delzik = x[k][2] - zitmp;		delzik = zktmp - zitmp;
	rik2 = delxik * delxik + delyik * delyik + delzik * delzik;		rik2 = delxik * delxik + delyik * delyik + delzik * delzik;
	if (rik2 > rbound) continue;		if (rik2 > rbound) continue;

	@@ -185,32 +191,26 @@ MEAM::getscreen(int i, double* scrfcn, double* dscrfcn, double* fcpair, double**
	fc = dfcut(rnorm, dfc);		fc = dfcut(rnorm, dfc);
	fcij = fc;		fcij = fc;
	dfcij = dfc * drinv;		dfcij = dfc * drinv;
	}

	// Now compute derivatives		// Now compute derivatives
	dscrfcn[jn] = 0.0;		dscrfcn[jn] = 0.0;
	sfcij = sij * fcij;		sfcij = sij * fcij;
	if (iszero(sfcij) \|\| iszero(sfcij - 1.0))		if (!iszero(sfcij) && !iszero(sfcij - 1.0)) {
	goto LABEL_100;

	for (kn = 0; kn < numneigh_full; kn++) {		for (kn = 0; kn < numneigh_full; kn++) {
	k = firstneigh_full[kn];		k = firstneigh_full[kn];
	if (k == j) continue;		if (k == j) continue;
	eltk = fmap[type[k]];		eltk = fmap[type[k]];
	if (eltk < 0) continue;		if (eltk < 0) continue;

	xktmp = x[k][0];		delxjk = x[k][0] - xjtmp;
	yktmp = x[k][1];		delyjk = x[k][1] - yjtmp;
	zktmp = x[k][2];		delzjk = x[k][2] - zjtmp;
	delxjk = xktmp - xjtmp;
	delyjk = yktmp - yjtmp;
	delzjk = zktmp - zjtmp;
	rjk2 = delxjk * delxjk + delyjk * delyjk + delzjk * delzjk;		rjk2 = delxjk * delxjk + delyjk * delyjk + delzjk * delzjk;
	if (rjk2 > rbound) continue;		if (rjk2 > rbound) continue;

	delxik = xktmp - xitmp;		delxik = x[k][0] - xitmp;
	delyik = yktmp - yitmp;		delyik = x[k][1] - yitmp;
	delzik = zktmp - zitmp;		delzik = x[k][2] - zitmp;
	rik2 = delxik * delxik + delyik * delyik + delzik * delzik;		rik2 = delxik * delxik + delyik * delyik + delzik * delzik;
	if (rik2 > rbound) continue;		if (rik2 > rbound) continue;

	@@ -245,8 +245,8 @@ MEAM::getscreen(int i, double* scrfcn, double* dscrfcn, double* fcpair, double**
	coef1 = sfcij;		coef1 = sfcij;
	coef2 = sij * dfcij / rij;		coef2 = sij * dfcij / rij;
	dscrfcn[jn] = dscrfcn[jn] * coef1 - coef2;		dscrfcn[jn] = dscrfcn[jn] * coef1 - coef2;
			}

	LABEL_100:
	scrfcn[jn] = sij;		scrfcn[jn] = sij;
	fcpair[jn] = fcij;		fcpair[jn] = fcij;
	}		}

src/USER-MEAMC/meam_funcs.cpp

+4 −3

Original line number	Original line	Diff line number	Diff line
	@@ -52,7 +52,7 @@ MEAM::G_gam(const double gamma, const int ibar, int& errorflag) const
	case 1:		case 1:
	return MathSpecial::fm_exp(gamma / 2.0);		return MathSpecial::fm_exp(gamma / 2.0);
	case 3:		case 3:
	return 2.0 / (1.0 + exp(-gamma));		return 2.0 / (1.0 + MathSpecial::fm_exp(-gamma));
	case -5:		case -5:
	if ((1.0 + gamma) >= 0) {		if ((1.0 + gamma) >= 0) {
	return sqrt(1.0 + gamma);		return sqrt(1.0 + gamma);
	@@ -152,8 +152,9 @@ MEAM::embedding(const double A, const double Ec, const double rhobar, double& dF
	const double AEc = A * Ec;		const double AEc = A * Ec;

	if (rhobar > 0.0) {		if (rhobar > 0.0) {
	dF = AEc * (1.0 + log(rhobar));		const double lrb = log(rhobar);
	return AEc * rhobar * log(rhobar);		dF = AEc * (1.0 + lrb);
			return AEc * rhobar * lrb;
	} else {		} else {
	if (this->emb_lin_neg == 0) {		if (this->emb_lin_neg == 0) {
	dF = 0.0;		dF = 0.0;

src/USER-MEAMC/meam_setup_done.cpp

+1 −1

Original line number	Original line	Diff line number	Diff line
	@@ -697,7 +697,7 @@ MEAM::get_densref(double r, int a, int b, double* rho01, double* rho11, double*
	get_sijk(C, a, a, b, &s112);		get_sijk(C, a, a, b, &s112);
	get_sijk(C, b, b, a, &s221);		get_sijk(C, b, b, a, &s221);
	S11 = s111 * s111 * s112 * s112;		S11 = s111 * s111 * s112 * s112;
	S22 = pow(s221, 4);		S22 = s221 * s221 * s221 * s221;
	rho01 = rho01 + 6 * S11 * rhoa01nn;		rho01 = rho01 + 6 * S11 * rhoa01nn;
	rho02 = rho02 + 6 * S22 * rhoa02nn;		rho02 = rho02 + 6 * S22 * rhoa02nn;

src/USER-MEAMC/meam_dens_final.cpp

+1 −1

File changed.

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