forked from lijiext/lammps
parallelisation of lbfgs, change indentation, more comments
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alxvov
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707c5b1303
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e3ed8d8562
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@ -12,7 +12,7 @@
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------------------------------------------------------------------------- */
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/* ------------------------------------------------------------------------
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Contributing authors: Aleksei Ivanov (UI)
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Contributing authors: Aleksei Ivanov (University of Iceland)
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Julien Tranchida (SNL)
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Please cite the related publication:
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@ -176,6 +176,7 @@ int MinSpinOSO_LBFGS_LS::iterate(int maxiter)
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double fmdotfm;
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int flag, flagall;
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double **sp = atom->sp;
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double der_e_cur_global = 0.0;
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if (nlocal_max < nlocal) {
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nlocal_max = nlocal;
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@ -213,6 +214,8 @@ int MinSpinOSO_LBFGS_LS::iterate(int maxiter)
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for (int i = 0; i < 3 * nlocal; i++) {
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der_e_cur += g_cur[i] * p_s[i];
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}
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MPI_Allreduce(&der_e_cur, &der_e_cur_global, 1, MPI_DOUBLE, MPI_SUM, world);
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der_e_cur = der_e_cur_global;
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}
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if (use_line_search){
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@ -353,7 +356,10 @@ void MinSpinOSO_LBFGS_LS::calc_gradient(double dts)
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}
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/* ----------------------------------------------------------------------
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search direction
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search direction:
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Limited-memory BFGS.
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See Jorge Nocedal and Stephen J. Wright 'Numerical
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Optimization' Second Edition, 2006 (p. 177)
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---------------------------------------------------------------------- */
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void MinSpinOSO_LBFGS_LS::calc_search_direction(int iter)
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@ -624,26 +630,26 @@ void MinSpinOSO_LBFGS_LS::vm3(const double *m, const double *v, double *out)
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void MinSpinOSO_LBFGS_LS::make_step(double c, double *energy_and_der)
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{
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double p_scaled[3];
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int nlocal = atom->nlocal;
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double rot_mat[9]; // exponential of matrix made of search direction
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double s_new[3];
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double **sp = atom->sp;
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double p_scaled[3];
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int nlocal = atom->nlocal;
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double rot_mat[9]; // exponential of matrix made of search direction
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double s_new[3];
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double **sp = atom->sp;
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double der_e_cur_global = 0.0;;
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for (int i = 0; i < nlocal; i++) {
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for (int i = 0; i < nlocal; i++) {
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// scale the search direction
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// scale the search direction
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for (int j = 0; j < 3; j++) p_scaled[j] = c * p_s[3 * i + j];
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for (int j = 0; j < 3; j++) p_scaled[j] = c * p_s[3 * i + j];
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// calculate rotation matrix
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// calculate rotation matrix
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rodrigues_rotation(p_scaled, rot_mat);
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rodrigues_rotation(p_scaled, rot_mat);
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// rotate spins
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// rotate spins
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vm3(rot_mat, sp[i], s_new);
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for (int j = 0; j < 3; j++) sp[i][j] = s_new[j];
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vm3(rot_mat, sp[i], s_new);
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for (int j = 0; j < 3; j++) sp[i][j] = s_new[j];
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}
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ecurrent = energy_force(0);
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@ -653,65 +659,77 @@ void MinSpinOSO_LBFGS_LS::make_step(double c, double *energy_and_der)
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for (int i = 0; i < 3 * nlocal; i++) {
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der_e_cur += g_cur[i] * p_s[i];
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}
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MPI_Allreduce(&der_e_cur, &der_e_cur_global, 1, MPI_DOUBLE, MPI_SUM, world);
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der_e_cur = der_e_cur_global;
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energy_and_der[0] = ecurrent;
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energy_and_der[1] = der_e_cur;
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}
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/* ----------------------------------------------------------------------
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Calculate step length which satisfies approximate Wolfe conditions
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using the cubic interpolation
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------------------------------------------------------------------------- */
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int MinSpinOSO_LBFGS_LS::calc_and_make_step(double a, double b, int index)
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{
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double e_and_d[2] = {0.0, 0.0};
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double alpha, c1, c2, c3;
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double **sp = atom->sp;
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int nlocal = atom->nlocal;
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double e_and_d[2] = {0.0, 0.0};
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double alpha, c1, c2, c3;
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double **sp = atom->sp;
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int nlocal = atom->nlocal;
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make_step(b, e_and_d);
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ecurrent = e_and_d[0];
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der_e_cur = e_and_d[1];
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index++;
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make_step(b, e_and_d);
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ecurrent = e_and_d[0];
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der_e_cur = e_and_d[1];
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index++;
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if (awc(der_e_pr, eprevious, e_and_d[1], e_and_d[0]) || index == 3){
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if (awc(der_e_pr, eprevious, e_and_d[1], e_and_d[0]) || index == 3){
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MPI_Bcast(&b,1,MPI_DOUBLE,0,world);
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for (int i = 0; i < 3 * nlocal; i++) {
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p_s[i] = b * p_s[i];
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}
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return 1;
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for (int i = 0; i < 3 * nlocal; i++) {
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p_s[i] = b * p_s[i];
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}
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return 1;
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}
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else{
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double r, f0, f1, df0, df1;
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r = b - a;
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f0 = eprevious;
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f1 = ecurrent;
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df0 = der_e_pr;
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df1 = der_e_cur;
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c1 = -2.0*(f1-f0)/(r*r*r)+(df1+df0)/(r*r);
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c2 = 3.0*(f1-f0)/(r*r)-(df1+2.0*df0)/(r);
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c3 = df0;
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// f(x) = c1 x^3 + c2 x^2 + c3 x^1 + c4
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// has minimum at alpha below. We do not check boundaries.
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alpha = (-c2 + sqrt(c2*c2 - 3.0*c1*c3))/(3.0*c1);
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if (alpha < 0.0) alpha = r/2.0;
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for (int i = 0; i < nlocal; i++) {
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for (int j = 0; j < 3; j++) sp[i][j] = sp_copy[i][j];
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}
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else{
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double r, f0, f1, df0, df1;
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r = b - a;
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f0 = eprevious;
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f1 = ecurrent;
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df0 = der_e_pr;
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df1 = der_e_cur;
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c1 = -2.0*(f1-f0)/(r*r*r)+(df1+df0)/(r*r);
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c2 = 3.0*(f1-f0)/(r*r)-(df1+2.0*df0)/(r);
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c3 = df0;
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alpha = (-c2 + sqrt(c2*c2 - 3.0*c1*c3))/(3.0*c1);
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if (alpha < 0.0) alpha = r/2.0;
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for (int i = 0; i < nlocal; i++) {
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for (int j = 0; j < 3; j++) sp[i][j] = sp_copy[i][j];
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}
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calc_and_make_step(0.0, alpha, index);
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}
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return 0;
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calc_and_make_step(0.0, alpha, index);
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}
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return 0;
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}
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/* ----------------------------------------------------------------------
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Approximate Wolfe conditions:
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William W. Hager and Hongchao Zhang
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SIAM J. optim., 16(1), 170-192. (23 pages)
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------------------------------------------------------------------------- */
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int MinSpinOSO_LBFGS_LS::awc(double der_phi_0, double phi_0, double der_phi_j, double phi_j){
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double eps = 1.0e-6;
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double delta = 0.1;
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double sigma = 0.9;
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double eps = 1.0e-6;
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double delta = 0.1;
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double sigma = 0.9;
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if ((phi_j <= phi_0 + eps * fabs(phi_0)) &&
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((2.0*delta - 1.0) * der_phi_0 >= der_phi_j >= sigma * der_phi_0))
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return 1;
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else
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return 0;
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if ((phi_j <= phi_0 + eps * fabs(phi_0)) && ((2.0*delta - 1.0) * der_phi_0 >= der_phi_j >= sigma * der_phi_0))
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return 1;
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else
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return 0;
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}
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