parallelisation of lbfgs (6a2a4d5c) · Commits · 郑智淋 / lammps

src/SPIN/min_spin_oso_lbfgs.cpp

+9 −6

Changes for src/SPIN/min_spin_oso_lbfgs.cpp: 9 added lines, 6 removed lines.
Original line number	Diff line number	Diff line
		@@ -356,8 +356,8 @@ void MinSpinOSO_LBFGS::calc_search_direction(int iter)
		dy[m_index][i] = g[i] - g_old[i];
		dyds += ds[m_index][i] * dy[m_index][i];
		}
		// MPI_Allreduce(&dyds, &dyds_global, 1, MPI_DOUBLE, MPI_SUM, world);
		if (fabs(dyds) > 1.0e-60) rho[m_index] = 1.0 / dyds;
		MPI_Allreduce(&dyds, &dyds_global, 1, MPI_DOUBLE, MPI_SUM, world);
		if (fabs(dyds) > 1.0e-60) rho[m_index] = 1.0 / dyds_global;
		else rho[m_index] = 1.0e60;

		// set the q vector
		@@ -378,10 +378,11 @@ void MinSpinOSO_LBFGS::calc_search_direction(int iter)
		for (int i = 0; i < 3 * nlocal; i++) {
		sq += ds[c_ind][i] * q[i];
		}
		MPI_Allreduce(&sq, &sq_global, 1, MPI_DOUBLE, MPI_SUM, world);

		// update alpha

		alpha[c_ind] = rho[c_ind] * sq;
		alpha[c_ind] = rho[c_ind] * sq_global;

		// update q

		@@ -395,12 +396,13 @@ void MinSpinOSO_LBFGS::calc_search_direction(int iter)
		for (int i = 0; i < 3 * nlocal; i++) {
		yy += dy[m_index][i] * dy[m_index][i];
		}
		MPI_Allreduce(&yy, &yy_global, 1, MPI_DOUBLE, MPI_SUM, world);

		// calculate now search direction

		if (fabs(yy) > 1.0e-60) {
		if (fabs(yy_global) > 1.0e-60) {
		for (int i = 0; i < 3 * nlocal; i++) {
		p[i] = q[i] / (rho[m_index] * yy);
		p[i] = q[i] / (rho[m_index] * yy_global);
		}
		}else{
		for (int i = 0; i < 3 * nlocal; i++) {
		@@ -419,8 +421,9 @@ void MinSpinOSO_LBFGS::calc_search_direction(int iter)
		for (int i = 0; i < 3 * nlocal; i++) {
		yr += dy[c_ind][i] * p[i];
		}
		MPI_Allreduce(&yr, &yr_global, 1, MPI_DOUBLE, MPI_SUM, world);

		beta = rho[c_ind] * yr;
		beta = rho[c_ind] * yr_global;
		for (int i = 0; i < 3 * nlocal; i++) {
		p[i] += ds[c_ind][i] * (alpha[c_ind] - beta);
		}

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