diff --git a/src/SPIN/min_spin_oso_cg.cpp b/src/SPIN/min_spin_oso_cg.cpp index 52bf48d228..094ae376aa 100644 --- a/src/SPIN/min_spin_oso_cg.cpp +++ b/src/SPIN/min_spin_oso_cg.cpp @@ -154,8 +154,6 @@ void MinSpinOSO_CG::reset_vectors() minimization via damped spin dynamics ------------------------------------------------------------------------- */ -// g_old g_cur p_s - int MinSpinOSO_CG::iterate(int maxiter) { int nlocal = atom->nlocal; @@ -163,6 +161,8 @@ int MinSpinOSO_CG::iterate(int maxiter) double fmdotfm; int flag, flagall; + // grow tables if nlocal increased + if (nlocal_max < nlocal) { nlocal_max = nlocal; memory->grow(g_old,3*nlocal_max,"min/spin/oso/cg:g_old"); @@ -354,8 +354,8 @@ void MinSpinOSO_CG::calc_search_direction(int iter) // 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; + //if (fabs(g2_global) < 1.0e-40) beta = 0.0; + //else beta = g2_global / g2old_global; // calculate conjugate direction for (int i = 0; i < 3 * nlocal; i++) { diff --git a/src/SPIN/neb_spin.cpp b/src/SPIN/neb_spin.cpp index 9ab461cbe6..12d1d2a956 100644 --- a/src/SPIN/neb_spin.cpp +++ b/src/SPIN/neb_spin.cpp @@ -252,6 +252,8 @@ void NEBSpin::run() timer->init(); timer->barrier_start(); + // if(ireplica != 0 && ireplica != nreplica -1) + while (update->minimize->niter < n1steps) { update->minimize->run(nevery); print_status();