diff --git a/src/fix_nve.cpp b/src/fix_nve.cpp index 78236b2f29..3417bba635 100644 --- a/src/fix_nve.cpp +++ b/src/fix_nve.cpp @@ -77,7 +77,7 @@ void FixNVE::initial_integrate(int vflag) if (igroup == atom->firstgroup) nlocal = atom->nfirst; if (rmass) { - for (int i = 0; i < nlocal; i++) { + for (int i = 0; i < nlocal; i++) if (mask[i] & groupbit) { dtfm = dtf / rmass[i]; v[i][0] += dtfm * f[i][0]; @@ -87,10 +87,9 @@ void FixNVE::initial_integrate(int vflag) x[i][1] += dtv * v[i][1]; x[i][2] += dtv * v[i][2]; } - } } else { - for (int i = 0; i < nlocal; i++) { + for (int i = 0; i < nlocal; i++) if (mask[i] & groupbit) { dtfm = dtf / mass[type[i]]; v[i][0] += dtfm * f[i][0]; @@ -100,7 +99,6 @@ void FixNVE::initial_integrate(int vflag) x[i][1] += dtv * v[i][1]; x[i][2] += dtv * v[i][2]; } - } } } @@ -122,24 +120,22 @@ void FixNVE::final_integrate() if (igroup == atom->firstgroup) nlocal = atom->nfirst; if (rmass) { - for (int i = 0; i < nlocal; i++) { + for (int i = 0; i < nlocal; i++) if (mask[i] & groupbit) { dtfm = dtf / rmass[i]; v[i][0] += dtfm * f[i][0]; v[i][1] += dtfm * f[i][1]; v[i][2] += dtfm * f[i][2]; } - } } else { - for (int i = 0; i < nlocal; i++) { + for (int i = 0; i < nlocal; i++) if (mask[i] & groupbit) { dtfm = dtf / mass[type[i]]; v[i][0] += dtfm * f[i][0]; v[i][1] += dtfm * f[i][1]; v[i][2] += dtfm * f[i][2]; } - } } } diff --git a/src/min.cpp b/src/min.cpp index d3b9962251..2dc0858648 100644 --- a/src/min.cpp +++ b/src/min.cpp @@ -54,6 +54,7 @@ using namespace LAMMPS_NS; Min::Min(LAMMPS *lmp) : Pointers(lmp) { dmax = 0.1; + searchflag = 0; linestyle = 0; elist_global = elist_atom = NULL; diff --git a/src/min.h b/src/min.h index 64e5453761..2ed698c2a8 100644 --- a/src/min.h +++ b/src/min.h @@ -26,6 +26,7 @@ class Min : protected Pointers { int niter,neval; int stop_condition; char *stopstr; + int searchflag; // 0 if damped dynamics, 1 if sub-cycles on local search Min(class LAMMPS *); virtual ~Min(); diff --git a/src/min_hftn.cpp b/src/min_hftn.cpp index f31160e288..500c1eddec 100644 --- a/src/min_hftn.cpp +++ b/src/min_hftn.cpp @@ -78,6 +78,8 @@ static const double MIN_ETOL_MAG = 1.0e-8; MinHFTN::MinHFTN(LAMMPS *lmp) : Min(lmp) { + searchflag = 1; + for (int i = 1; i < NUM_HFTN_ATOM_BASED_VECTORS; i++) _daExtraGlobal[i] = NULL; for (int i = 0; i < NUM_HFTN_ATOM_BASED_VECTORS; i++) diff --git a/src/min_linesearch.cpp b/src/min_linesearch.cpp index 92c61841a1..b526f7db99 100644 --- a/src/min_linesearch.cpp +++ b/src/min_linesearch.cpp @@ -60,6 +60,7 @@ enum{MAXITER,MAXEVAL,ETOL,FTOL,DOWNHILL,ZEROALPHA,ZEROFORCE,ZEROQUAD}; MinLineSearch::MinLineSearch(LAMMPS *lmp) : Min(lmp) { + searchflag = 1; gextra = hextra = NULL; x0extra_atom = gextra_atom = hextra_atom = NULL; }