OpenMP version added. (f7230006) · Commits · 郑智淋 / lammps

src/USER-OMP/pair_meam_spline_omp.cpp

+28 −12

Original line number	Diff line number	Diff line
		@@ -140,19 +140,25 @@ void PairMEAMSplineOMP::eval(int iifrom, int iito, ThrData * const thr)

		nextTwoBodyInfo->tag = j;
		nextTwoBodyInfo->r = rij;
		nextTwoBodyInfo->f = f.eval(rij, nextTwoBodyInfo->fprime);
		// nextTwoBodyInfo->f = f.eval(rij, nextTwoBodyInfo->fprime);
		nextTwoBodyInfo->f = fs[i_to_potl(j)].eval(rij, nextTwoBodyInfo->fprime);
		nextTwoBodyInfo->del[0] = jdelx / rij;
		nextTwoBodyInfo->del[1] = jdely / rij;
		nextTwoBodyInfo->del[2] = jdelz / rij;

		for(int kk = 0; kk < numBonds; kk++) {
		const MEAM2Body& bondk = myTwoBodyInfo[kk];
		double cos_theta = (nextTwoBodyInfo->del[0]bondk.del[0] + nextTwoBodyInfo->del[1]bondk.del[1] + nextTwoBodyInfo->del[2]*bondk.del[2]);
		partial_sum += bondk.f * g.eval(cos_theta);
		double cos_theta = (nextTwoBodyInfo->del[0]*bondk.del[0] +
		nextTwoBodyInfo->del[1]*bondk.del[1] +
		nextTwoBodyInfo->del[2]*bondk.del[2]);
		partial_sum += bondk.f * gs[ij_to_potl(j,bondk.tag)].eval(cos_theta);
		// double cos_theta = (nextTwoBodyInfo->del[0]bondk.del[0] + nextTwoBodyInfo->del[1]bondk.del[1] + nextTwoBodyInfo->del[2]*bondk.del[2]);
		// partial_sum += bondk.f * g.eval(cos_theta);
		}

		rho_value += nextTwoBodyInfo->f * partial_sum;
		rho_value += rho.eval(rij);
		// rho_value += rho.eval(rij);
		rho_value += rhos[i_to_potl(j)].eval(rij);

		numBonds++;
		nextTwoBodyInfo++;
		@@ -161,7 +167,9 @@ void PairMEAMSplineOMP::eval(int iifrom, int iito, ThrData * const thr)

		// Compute embedding energy and its derivative.
		double Uprime_i;
		double embeddingEnergy = U.eval(rho_value, Uprime_i) - zero_atom_energy;
		// double embeddingEnergy = U.eval(rho_value, Uprime_i) - zero_atom_energy;
		double embeddingEnergy = Us[i_to_potl(i)].eval(rho_value, Uprime_i)
		- zero_atom_energies[i_to_potl(i)];
		Uprime_thr[i] = Uprime_i;
		if (EFLAG)
		e_tally_thr(this,i,i,nlocal,1/newton_pair/,embeddingEnergy,0.0,thr);
		@@ -187,7 +195,8 @@ void PairMEAMSplineOMP::eval(int iifrom, int iito, ThrData * const thr)
		+ bondj.del[1]*bondk->del[1]
		+ bondj.del[2]*bondk->del[2]);
		double g_prime;
		double g_value = g.eval(cos_theta, g_prime);
		// double g_value = g.eval(cos_theta, g_prime);
		double g_value = gs[ij_to_potl(j,bondk->tag)].eval(cos_theta, g_prime);
		const double f_rik_prime = bondk->fprime;
		const double f_rik = bondk->f;

		@@ -292,12 +301,19 @@ void PairMEAMSplineOMP::eval(int iifrom, int iito, ThrData * const thr)
		if(rij_sq < cutforcesq) {
		double rij = sqrt(rij_sq);

		double rho_prime;
		rho.eval(rij, rho_prime);
		double fpair = rho_prime * (Uprime_values[i] + Uprime_values[j]);
		// double rho_prime;
		// rho.eval(rij, rho_prime);
		// double fpair = rho_prime * (Uprime_values[i] + Uprime_values[j]);
		double rho_prime_i,rho_prime_j;
		rhos[i_to_potl(i)].eval(rij,rho_prime_i);
		rhos[i_to_potl(j)].eval(rij,rho_prime_j);
		double fpair = rho_prime_j * Uprime_values[i] + rho_prime_i*Uprime_values[j];

		// double pair_pot_deriv;
		// double pair_pot = phi.eval(rij, pair_pot_deriv);
		double pair_pot_deriv;
		double pair_pot = phi.eval(rij, pair_pot_deriv);
		double pair_pot = phis[ij_to_potl(i,j)].eval(rij, pair_pot_deriv);

		fpair += pair_pot_deriv;

		// Divide by r_ij to get forces from gradient.

src/USER-MISC/pair_meam_spline.cpp

+1 −1

File changed.

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