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Commit1 JT 060219

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- added all min/spin tests in src/SPIN/neb_spin.cpp
- added lbfgs to .gitignore
- commit before pull/merge
This commit is contained in:
julient31
2019-07-02 16:02:36 -06:00
parent 3adc23a770
commit 66a5041973
3 changed files with 12 additions and 9 deletions
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2
src/.gitignore vendored
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@ -163,6 +163,8 @@
/min_spin.h /min_spin.h
/min_spin_oso_cg.cpp /min_spin_oso_cg.cpp
/min_spin_oso_cg.h /min_spin_oso_cg.h
/min_spin_oso_lbfgs.cpp
/min_spin_oso_lbfgs.h
/neb_spin.cpp /neb_spin.cpp
/neb_spin.h /neb_spin.h
/pair_spin.cpp /pair_spin.cpp

14
src/SPIN/min_spin_oso_lbfgs.cpp
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@ -361,12 +361,12 @@ void MinSpinOSO_LBFGS::calc_search_direction(int iter)
} }
} else { } else {
dyds = 0.0; dyds = 0.0;
for (int i = 0; i < 3 * nlocal; i++) { for (int i = 0; i < 3 * nlocal; i++) {
ds[m_index][i] = p_s[i]; ds[m_index][i] = p_s[i];
dy[m_index][i] = g_cur[i] - g_old[i]; dy[m_index][i] = g_cur[i] - g_old[i];
dyds += ds[m_index][i] * dy[m_index][i]; dyds += ds[m_index][i] * dy[m_index][i];
} }
MPI_Allreduce(&dyds, &dyds_global, 1, MPI_DOUBLE, MPI_SUM, world); 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 (fabs(dyds) > 1.0e-60) rho[m_index] = 1.0 / dyds_global;
else rho[m_index] = 1.0e60; else rho[m_index] = 1.0e60;
@ -409,7 +409,7 @@ void MinSpinOSO_LBFGS::calc_search_direction(int iter)
} }
MPI_Allreduce(&yy, &yy_global, 1, MPI_DOUBLE, MPI_SUM, world); MPI_Allreduce(&yy, &yy_global, 1, MPI_DOUBLE, MPI_SUM, world);
// calculate now search direction // calculate now search direction
if (fabs(yy_global) > 1.0e-60) { if (fabs(yy_global) > 1.0e-60) {
for (int i = 0; i < 3 * nlocal; i++) { for (int i = 0; i < 3 * nlocal; i++) {

5
src/SPIN/neb_spin.cpp
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@ -50,6 +50,7 @@
#include "memory.h" #include "memory.h"
#include "error.h" #include "error.h"
#include "math_const.h" #include "math_const.h"
#include "utils.h"
using namespace LAMMPS_NS; using namespace LAMMPS_NS;
using namespace MathConst; using namespace MathConst;
@ -194,8 +195,8 @@ void NEBSpin::run()
if (update->minimize->searchflag) if (update->minimize->searchflag)
error->all(FLERR,"NEBSpin requires damped dynamics minimizer"); error->all(FLERR,"NEBSpin requires damped dynamics minimizer");
if (strcmp(update->minimize_style,"spin") != 0) if (!utils::strmatch(update->minimize_style,"^spin"))
error->all(FLERR,"NEBSpin requires spin minimizer"); error->all(FLERR,"NEBSpin requires a spin minimizer");
// setup regular NEBSpin minimization // setup regular NEBSpin minimization