Merge branch 'OSO' of github.com:alxvov/lammps into OSO (5924c558) · Commits · 郑智淋 / lammps

src/SPIN/min_spin_oso_cg.cpp

+7 −7

Changes for src/SPIN/min_spin_oso_cg.cpp: 7 added lines, 7 removed lines.
Original line number	Diff line number	Diff line
		@@ -346,13 +346,13 @@ void MinSpinOSO_CG::calc_search_direction(int iter)
		MPI_Allreduce(&g2, &g2_global, 1, MPI_DOUBLE, MPI_SUM, world);
		MPI_Allreduce(&g2old, &g2old_global, 1, MPI_DOUBLE, MPI_SUM, world);

		// we don't know yet if we need this. Needs to be tested with multiple replica.
		// if (update->multireplica == 1) {
		// g2 = g2_global;
		// g2old = g2old_global;
		// MPI_Allreduce(&g2,&g2_global,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
		// MPI_Allreduce(&g2old,&g2old_global,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
		// }
		// Sum over all replicas. Good for GNEB.
		if (update->multireplica == 1) {
		g2 = g2_global;
		g2old = g2old_global;
		MPI_Allreduce(&g2,&g2_global,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
		MPI_Allreduce(&g2old,&g2old_global,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
		}

		//if (fabs(g2_global) < 1.0e-40) beta = 0.0;
		//else beta = g2_global / g2old_global;

src/SPIN/min_spin_oso_lbfgs.cpp

+4 −4

Changes for src/SPIN/min_spin_oso_lbfgs.cpp: 4 added lines, 4 removed lines.
Original line number	Diff line number	Diff line
		@@ -376,7 +376,7 @@ void MinSpinOSO_LBFGS::calc_search_direction(int iter)
		MPI_Allreduce(&dyds, &dyds_global, 1, MPI_DOUBLE, MPI_SUM, world);
		if (update->multireplica == 1) {
		dyds = dyds_global;
		MPI_Allreduce(&dyds_global,&dyds,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
		MPI_Allreduce(&dyds, &dyds_global, 1,MPI_DOUBLE,MPI_SUM,universe->uworld);
		}

		if (fabs(dyds_global) > 1.0e-60) rho[m_index] = 1.0 / dyds_global;
		@@ -403,7 +403,7 @@ void MinSpinOSO_LBFGS::calc_search_direction(int iter)
		MPI_Allreduce(&sq, &sq_global, 1, MPI_DOUBLE, MPI_SUM, world);
		if (update->multireplica == 1) {
		sq = sq_global;
		MPI_Allreduce(&sq_global,&sq,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
		MPI_Allreduce(&sq,&sq_global,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
		}

		// update alpha
		@@ -425,7 +425,7 @@ void MinSpinOSO_LBFGS::calc_search_direction(int iter)
		MPI_Allreduce(&yy, &yy_global, 1, MPI_DOUBLE, MPI_SUM, world);
		if (update->multireplica == 1) {
		yy = yy_global;
		MPI_Allreduce(&yy_global,&yy,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
		MPI_Allreduce(&yy,&yy_global,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
		}

		// calculate now search direction
		@@ -455,7 +455,7 @@ void MinSpinOSO_LBFGS::calc_search_direction(int iter)
		MPI_Allreduce(&yr, &yr_global, 1, MPI_DOUBLE, MPI_SUM, world);
		if (update->multireplica == 1) {
		yr = yr_global;
		MPI_Allreduce(&yr_global,&yr,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
		MPI_Allreduce(&yr,&yr_global,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
		}

		beta = rho[c_ind] * yr_global;

src/SPIN/min_spin_oso_lbfgs_ls.cpp

+24 −3

Changes for src/SPIN/min_spin_oso_lbfgs_ls.cpp: 24 added lines, 3 removed lines.
Original line number	Diff line number	Diff line
		@@ -216,6 +216,9 @@ int MinSpinOSO_LBFGS_LS::iterate(int maxiter)
		}
		MPI_Allreduce(&der_e_cur, &der_e_cur_global, 1, MPI_DOUBLE, MPI_SUM, world);
		der_e_cur = der_e_cur_global;
		if (update->multireplica == 1) {
		MPI_Allreduce(&der_e_cur_global,&der_e_cur,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
		}
		}

		if (use_line_search){
		@@ -405,7 +408,12 @@ void MinSpinOSO_LBFGS_LS::calc_search_direction(int iter)
		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_global;
		if (update->multireplica == 1) {
		dyds = dyds_global;
		MPI_Allreduce(&dyds_global,&dyds,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
		}

		if (fabs(dyds_global) > 1.0e-60) rho[m_index] = 1.0 / dyds_global;
		else rho[m_index] = 1.0e60;

		// set the q vector
		@@ -427,7 +435,10 @@ void MinSpinOSO_LBFGS_LS::calc_search_direction(int iter)
		sq += ds[c_ind][i] * q[i];
		}
		MPI_Allreduce(&sq, &sq_global, 1, MPI_DOUBLE, MPI_SUM, world);

		if (update->multireplica == 1) {
		sq = sq_global;
		MPI_Allreduce(&sq_global,&sq,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
		}
		// update alpha

		alpha[c_ind] = rho[c_ind] * sq_global;
		@@ -445,6 +456,10 @@ void MinSpinOSO_LBFGS_LS::calc_search_direction(int iter)
		yy += dy[m_index][i] * dy[m_index][i];
		}
		MPI_Allreduce(&yy, &yy_global, 1, MPI_DOUBLE, MPI_SUM, world);
		if (update->multireplica == 1) {
		yy = yy_global;
		MPI_Allreduce(&yy_global,&yy,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
		}

		// calculate now search direction

		@@ -470,6 +485,10 @@ void MinSpinOSO_LBFGS_LS::calc_search_direction(int iter)
		yr += dy[c_ind][i] * p_s[i];
		}
		MPI_Allreduce(&yr, &yr_global, 1, MPI_DOUBLE, MPI_SUM, world);
		if (update->multireplica == 1) {
		yr = yr_global;
		MPI_Allreduce(&yr_global,&yr,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
		}

		beta = rho[c_ind] * yr_global;
		for (int i = 0; i < 3 * nlocal; i++) {
		@@ -661,6 +680,9 @@ void MinSpinOSO_LBFGS_LS::make_step(double c, double *energy_and_der)
		}
		MPI_Allreduce(&der_e_cur, &der_e_cur_global, 1, MPI_DOUBLE, MPI_SUM, world);
		der_e_cur = der_e_cur_global;
		if (update->multireplica == 1) {
		MPI_Allreduce(&der_e_cur_global,&der_e_cur,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
		}

		energy_and_der[0] = ecurrent;
		energy_and_der[1] = der_e_cur;
		@@ -685,7 +707,6 @@ int MinSpinOSO_LBFGS_LS::calc_and_make_step(double a, double b, int index)

		if (awc(der_e_pr, eprevious, e_and_d[1], e_and_d[0]) \|\| index == 3){
		MPI_Bcast(&b,1,MPI_DOUBLE,0,world);

		for (int i = 0; i < 3 * nlocal; i++) {
		p_s[i] = b * p_s[i];
		}

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