forked from lijiext/lammps
delete unused variables and function
This commit is contained in:
alxvov
parent
6238ad3212
commit
45516e329e
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@ -75,6 +75,7 @@ MinSpinOSO_LBFGS_LS::MinSpinOSO_LBFGS_LS(LAMMPS *lmp) :
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nreplica = universe->nworlds;
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ireplica = universe->iworld;
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use_line_search = 1;
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}
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@ -88,24 +89,21 @@ MinSpinOSO_LBFGS_LS::~MinSpinOSO_LBFGS_LS()
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memory->destroy(ds);
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memory->destroy(dy);
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memory->destroy(rho);
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memory->destroy(sp_copy);
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if (use_line_search)
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memory->destroy(sp_copy);
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}
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/* ---------------------------------------------------------------------- */
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void MinSpinOSO_LBFGS_LS::init()
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{
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alpha_damp = 1.0;
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discrete_factor = 10.0;
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num_mem = 3;
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local_iter = 0;
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der_e_cur = 0.0;
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der_e_pr = 0.0;
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use_line_search = 1;
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Min::init();
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dts = dt = update->dt;
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last_negative = update->ntimestep;
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// allocate tables
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@ -117,7 +115,8 @@ void MinSpinOSO_LBFGS_LS::init()
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memory->grow(rho,num_mem,"min/spin/oso/lbfgs_ls:rho");
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memory->grow(ds,num_mem,3*nlocal_max,"min/spin/oso/lbfgs_ls:ds");
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memory->grow(dy,num_mem,3*nlocal_max,"min/spin/oso/lbfgs_ls:dy");
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memory->grow(sp_copy,nlocal_max,3,"min/spin/oso/lbfgs_ls:sp_copy");
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if (use_line_search)
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memory->grow(sp_copy,nlocal_max,3,"min/spin/oso/lbfgs_ls:sp_copy");
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}
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@ -141,14 +140,10 @@ void MinSpinOSO_LBFGS_LS::setup_style()
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int MinSpinOSO_LBFGS_LS::modify_param(int narg, char **arg)
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{
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if (strcmp(arg[0],"alpha_damp") == 0) {
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if (strcmp(arg[0],"line_search") == 0) {
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if (narg < 2) error->all(FLERR,"Illegal fix_modify command");
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alpha_damp = force->numeric(FLERR,arg[1]);
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return 2;
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}
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if (strcmp(arg[0],"discrete_factor") == 0) {
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if (narg < 2) error->all(FLERR,"Illegal fix_modify command");
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discrete_factor = force->numeric(FLERR,arg[1]);
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use_line_search = force->numeric(FLERR,arg[1]);
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return 2;
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}
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return 0;
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@ -185,7 +180,7 @@ 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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double der_e_cur_tmp = 0.0;
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if (nlocal_max < nlocal) {
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nlocal_max = nlocal;
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@ -195,7 +190,8 @@ int MinSpinOSO_LBFGS_LS::iterate(int maxiter)
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memory->grow(rho,num_mem,"min/spin/oso/lbfgs_ls:rho");
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memory->grow(ds,num_mem,3*nlocal_max,"min/spin/oso/lbfgs_ls:ds");
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memory->grow(dy,num_mem,3*nlocal_max,"min/spin/oso/lbfgs_ls:dy");
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memory->grow(sp_copy,nlocal_max,3,"min/spin/oso/lbfgs_ls:sp_copy");
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if (use_line_search)
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memory->grow(sp_copy,nlocal_max,3,"min/spin/oso/lbfgs_ls:sp_copy");
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}
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for (int iter = 0; iter < maxiter; iter++) {
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@ -211,34 +207,35 @@ int MinSpinOSO_LBFGS_LS::iterate(int maxiter)
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if (local_iter == 0){
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ecurrent = energy_force(0);
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calc_gradient(1.0);
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calc_gradient();
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neval++;
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}
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calc_search_direction();
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if (use_line_search) {
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// here we need to do line search
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der_e_cur = 0.0;
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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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MPI_Allreduce(&der_e_cur,&der_e_cur_tmp,1,MPI_DOUBLE,MPI_SUM,world);
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der_e_cur = der_e_cur_tmp;
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if (update->multireplica == 1) {
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MPI_Allreduce(&der_e_cur_global,&der_e_cur,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
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MPI_Allreduce(&der_e_cur_tmp,&der_e_cur,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
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}
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}
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if (use_line_search){
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// here we need to do line search
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for (int i = 0; i < nlocal; i++) {
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for (int j = 0; j < 3; j++) sp_copy[i][j] = sp[i][j];
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}
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eprevious = ecurrent;
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der_e_pr = der_e_cur;
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calc_and_make_step(0.0, 1.0, 0);
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}
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else{
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// here we don't do line search
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advance_spins();
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eprevious = ecurrent;
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ecurrent = energy_force(0);
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@ -291,56 +288,11 @@ int MinSpinOSO_LBFGS_LS::iterate(int maxiter)
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return MAXITER;
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}
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/* ----------------------------------------------------------------------
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evaluate max timestep
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---------------------------------------------------------------------- */
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double MinSpinOSO_LBFGS_LS::evaluate_dt()
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{
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double dtmax;
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double fmsq;
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double fmaxsqone,fmaxsqloc,fmaxsqall;
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int nlocal = atom->nlocal;
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double **fm = atom->fm;
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// finding max fm on this proc.
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fmsq = fmaxsqone = fmaxsqloc = fmaxsqall = 0.0;
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for (int i = 0; i < nlocal; i++) {
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fmsq = fm[i][0]*fm[i][0]+fm[i][1]*fm[i][1]+fm[i][2]*fm[i][2];
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fmaxsqone = MAX(fmaxsqone,fmsq);
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}
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// finding max fm on this replica
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fmaxsqloc = fmaxsqone;
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MPI_Allreduce(&fmaxsqone,&fmaxsqloc,1,MPI_DOUBLE,MPI_MAX,world);
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// finding max fm over all replicas, if necessary
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// this communicator would be invalid for multiprocess replicas
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fmaxsqall = fmaxsqloc;
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if (update->multireplica == 1) {
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fmaxsqall = fmaxsqloc;
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MPI_Allreduce(&fmaxsqloc,&fmaxsqall,1,MPI_DOUBLE,MPI_MAX,universe->uworld);
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}
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if (fmaxsqall == 0.0)
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error->all(FLERR,"Incorrect fmaxsqall calculation");
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// define max timestep by dividing by the
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// inverse of max frequency by discrete_factor
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dtmax = MY_2PI/(discrete_factor*sqrt(fmaxsqall));
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return dtmax;
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}
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/* ----------------------------------------------------------------------
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calculate gradients
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---------------------------------------------------------------------- */
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void MinSpinOSO_LBFGS_LS::calc_gradient(double dts)
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void MinSpinOSO_LBFGS_LS::calc_gradient()
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{
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int nlocal = atom->nlocal;
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double **sp = atom->sp;
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@ -351,17 +303,11 @@ void MinSpinOSO_LBFGS_LS::calc_gradient(double dts)
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for (int i = 0; i < nlocal; i++) {
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// calc. damping torque
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tdampx = -alpha_damp*(fm[i][1]*sp[i][2] - fm[i][2]*sp[i][1]);
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tdampy = -alpha_damp*(fm[i][2]*sp[i][0] - fm[i][0]*sp[i][2]);
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tdampz = -alpha_damp*(fm[i][0]*sp[i][1] - fm[i][1]*sp[i][0]);
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// calculate gradients
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g_cur[3 * i + 0] = -tdampz * dts;
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g_cur[3 * i + 1] = tdampy * dts;
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g_cur[3 * i + 2] = -tdampx * dts;
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g_cur[3 * i + 0] = (fm[i][0]*sp[i][1] - fm[i][1]*sp[i][0]);
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g_cur[3 * i + 1] = -(fm[i][2]*sp[i][0] - fm[i][0]*sp[i][2]);
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g_cur[3 * i + 2] = (fm[i][1]*sp[i][2] - fm[i][2]*sp[i][1]);
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}
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}
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@ -438,7 +384,7 @@ void MinSpinOSO_LBFGS_LS::calc_search_direction()
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if (rho[m_index] < 0.0){
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local_iter = 0;
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for (int k = 0; k < num_mem; k++){
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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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ds[k][i] = 0.0;
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dy[k][i] = 0.0;
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}
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@ -464,7 +410,7 @@ void MinSpinOSO_LBFGS_LS::calc_search_direction()
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for (int i = 0; i < 3 * nlocal; i++) {
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sq += ds[c_ind][i] * q[i];
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}
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MPI_Allreduce(&sq, &sq_global, 1, MPI_DOUBLE, MPI_SUM, world);
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MPI_Allreduce(&sq,&sq_global,1,MPI_DOUBLE,MPI_SUM,world);
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if (update->multireplica == 1) {
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sq_global *= factor;
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sq = sq_global;
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@ -487,7 +433,7 @@ void MinSpinOSO_LBFGS_LS::calc_search_direction()
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for (int i = 0; i < 3 * nlocal; i++) {
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yy += dy[m_index][i] * dy[m_index][i];
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}
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MPI_Allreduce(&yy, &yy_global, 1, MPI_DOUBLE, MPI_SUM, world);
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MPI_Allreduce(&yy,&yy_global,1,MPI_DOUBLE,MPI_SUM,world);
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if (update->multireplica == 1) {
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yy_global *= factor;
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yy = yy_global;
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@ -520,7 +466,7 @@ void MinSpinOSO_LBFGS_LS::calc_search_direction()
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yr += dy[c_ind][i] * p_s[i];
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}
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MPI_Allreduce(&yr, &yr_global, 1, MPI_DOUBLE, MPI_SUM, world);
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MPI_Allreduce(&yr,&yr_global,1,MPI_DOUBLE,MPI_SUM,world);
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if (update->multireplica == 1) {
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yr_global *= factor;
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yr = yr_global;
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@ -580,15 +526,11 @@ double MinSpinOSO_LBFGS_LS::fmnorm_sqr()
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double **sp = atom->sp;
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double **fm = atom->fm;
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// calc. magnetic torques
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// calc. magnetic torques norm
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double local_norm2_sqr = 0.0;
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for (int i = 0; i < nlocal; i++) {
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tx = (fm[i][1]*sp[i][2] - fm[i][2]*sp[i][1]);
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ty = (fm[i][2]*sp[i][0] - fm[i][0]*sp[i][2]);
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tz = (fm[i][0]*sp[i][1] - fm[i][1]*sp[i][0]);
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local_norm2_sqr += tx*tx + ty*ty + tz*tz;
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for (int i = 0; i < 3 * nlocal; i++) {
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local_norm2_sqr += g_cur[i]*g_cur[i];
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}
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// no extra atom calc. for spins
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@ -678,9 +620,8 @@ void MinSpinOSO_LBFGS_LS::vm3(const double *m, const double *v, double *out)
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{
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for(int i = 0; i < 3; i++){
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out[i] *= 0.0;
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for(int j = 0; j < 3; j++){
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out[i] += *(m + 3 * j + i) * v[j];
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}
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for(int j = 0; j < 3; j++)
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out[i] += *(m + 3 * j + i) * v[j];
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}
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}
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@ -692,9 +633,10 @@ void MinSpinOSO_LBFGS_LS::make_step(double c, double *energy_and_der)
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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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double der_e_cur_tmp = 0.0;;
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for (int i = 0; i < nlocal; i++) {
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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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@ -707,23 +649,23 @@ void MinSpinOSO_LBFGS_LS::make_step(double c, double *energy_and_der)
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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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}
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ecurrent = energy_force(0);
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calc_gradient(1.0);
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neval++;
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der_e_cur = 0.0;
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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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if (update->multireplica == 1) {
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MPI_Allreduce(&der_e_cur_global,&der_e_cur,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
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}
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ecurrent = energy_force(0);
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calc_gradient();
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neval++;
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der_e_cur = 0.0;
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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_tmp, 1, MPI_DOUBLE, MPI_SUM, world);
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der_e_cur = der_e_cur_tmp;
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if (update->multireplica == 1) {
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MPI_Allreduce(&der_e_cur_tmp,&der_e_cur,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
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}
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energy_and_der[0] = ecurrent;
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energy_and_der[1] = der_e_cur;
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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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@ -733,17 +675,17 @@ void MinSpinOSO_LBFGS_LS::make_step(double c, double *energy_and_der)
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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 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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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 == 5){
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if (awc(der_e_pr,eprevious,e_and_d[1],e_and_d[0]) || index == 5){
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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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@ -751,7 +693,7 @@ int MinSpinOSO_LBFGS_LS::calc_and_make_step(double a, double b, int index)
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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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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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@ -778,18 +720,20 @@ int MinSpinOSO_LBFGS_LS::calc_and_make_step(double a, double b, int index)
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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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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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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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@ -34,24 +34,15 @@ public:
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int modify_param(int, char **);
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void reset_vectors();
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int iterate(int);
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double evaluate_dt();
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void advance_spins();
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double fmnorm_sqr();
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void calc_gradient(double);
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void calc_gradient();
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void calc_search_direction();
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private:
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// test
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int ireplica,nreplica;
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// global and spin timesteps
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int ireplica,nreplica; // for neb
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int nlocal_max; // max value of nlocal (for size of lists)
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double dt;
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double dts;
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double alpha_damp; // damping for spin minimization
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double discrete_factor; // factor for spin timestep evaluation
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double *spvec; // variables for atomic dof, as 1d vector
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double *fmvec; // variables for atomic dof, as 1d vector
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@ -65,7 +56,7 @@ private:
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double **sp_copy; // copy of the spins
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int num_mem; // number of stored steps
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int local_iter;
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int local_iter; // for neb
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double der_e_cur; // current derivative along search dir.
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double der_e_pr; // previous derivative along search dir.
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Reference in New Issue