Unverified Commit ab914a92 authored by Steve Plimpton's avatar Steve Plimpton Committed by GitHub
Browse files

Merge pull request #840 from akohlmey/collected-small-fixes 

Collected small fixes for stable release
parents 7c300eeb 94a92319

src/QEQ/fix_qeq.cpp

+1 −1
Original line number Diff line number Diff line
@@ -700,7 +700,7 @@ void FixQEq::read_file(char *file) 


  int ntypes = atom->ntypes;

  int *setflag = new int[ntypes+1];

  for (i=0; i < params_per_line; ++i) setflag[i] = 0;

  for (i=0; i <= ntypes; ++i) setflag[i] = 0;



  memory->create(chi,ntypes+1,"qeq:chi");

  memory->create(eta,ntypes+1,"qeq:eta");

src/USER-INTEL/pair_airebo_intel.cpp

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@@ -32,7 +32,9 @@ 
#pragma offload_attribute(pop)

#endif



#if defined(_OPENMP)

#include <omp.h>

#endif

#include <string.h>

#include "pair_airebo_intel.h"

#include "atom.h"

src/USER-OMP/reaxc_bond_orders_omp.h

+6 −6
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@@ -33,8 +33,8 @@ 
#include "reaxc_bond_orders.h"



void Add_dBond_to_ForcesOMP( reax_system*, int, int, storage*, reax_list** );

void Add_dBond_to_Forces_NPTOMP( reax_system *system, int, int, simulation_data*,

                              storage*, reax_list** );

void Add_dBond_to_Forces_NPTOMP( reax_system *system, int, int,

                                 simulation_data*, storage*, reax_list** );



int BOp_OMP(storage*, reax_list*, double, int, int, far_neighbor_data*,

	    single_body_parameters*, single_body_parameters*, two_body_parameters*,

src/delete_atoms.cpp

+8 −5
Original line number Diff line number Diff line
@@ -109,11 +109,14 @@ void DeleteAtoms::command(int narg, char **arg) 
  // reset atom tags to be contiguous

  // set all atom IDs to 0, call tag_extend()



  if (atom->molecular == 0 && compress_flag) {

  if (compress_flag) {

    if (atom->molecular == 0) {

      tagint *tag = atom->tag;

      int nlocal = atom->nlocal;

      for (int i = 0; i < nlocal; i++) tag[i] = 0;

      atom->tag_extend();

    } else if (comm->me == 0)

        error->warning(FLERR,"Ignoring 'compress yes' for molecular system");

  }



  // reset atom->natoms and also topology counts

src/USER-MISC/dihedral_spherical.h

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src/compute_centro_atom.h

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src/domain.h

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src/USER-INTEL/dihedral_fourier_intel.h

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src/KOKKOS/pair_morse_kokkos.h

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src/USER-MOFFF/improper_inversion_harmonic.h

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src/atom.h

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src/set.h

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src/MC/fix_gcmc.h

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src/REPLICA/compute_event_displace.h

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src/USER-MEAMC/meam.h

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src/KOKKOS/math_special_kokkos.h

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src/KOKKOS/pair_snap_kokkos.h

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src/KOKKOS/pair_snap_kokkos_impl.h

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src/USER-MESO/pair_edpd.h

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src/USER-MESO/pair_tdpd.h

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src/USER-OMP/reaxc_bonds_omp.h

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src/USER-OMP/reaxc_forces_omp.h

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src/KOKKOS/kokkos_base.h

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src/KOKKOS/pair_tersoff_kokkos.h

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src/USER-INTEL/pair_dpd_intel.h

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src/USER-MISC/temper_npt.h

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src/USER-PHONON/fix_phonon.h

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src/library.h

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src/KOKKOS/gridcomm_kokkos.h

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src/KOKKOS/kokkos_type.h

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src/RIGID/fix_shake.h

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src/USER-OMP/reaxc_nonbonded_omp.h

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src/USER-OMP/reaxc_torsion_angles_omp.h

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src/fix_nh.h

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src/neigh_request.h

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src/USER-CGDNA/pair_oxdna_excv.h

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src/USER-OMP/reaxc_init_md_omp.h

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src/KSPACE/pair_lj_charmmfsw_coul_long.h

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src/KOKKOS/pair_lj_cut_coul_long_kokkos.h

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src/USER-MISC/pair_momb.h

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src/math_extra.h

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src/fix_nve_sphere.h

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src/KOKKOS/pair_tersoff_mod_kokkos.h

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src/MC/fix_gcmc.cpp

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src/MOLECULE/fix_cmap.h

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src/atom_vec_body.h

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src/RIGID/fix_ehex.h

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src/USER-INTEL/npair_full_bin_ghost_intel.h

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src/USER-OMP/reaxc_hydrogen_bonds_omp.h

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src/USER-OMP/reaxc_valence_angles_omp.h

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src/pair_ufm.h

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src/KOKKOS/pair_tersoff_zbl_kokkos.h

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src/USER-CGDNA/pair_oxdna2_excv.h

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src/USER-MISC/fix_ti_spring.h

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src/USER-MISC/pair_extep.h

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src/molecule.h

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src/GRANULAR/fix_wall_gran_region.h

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src/KOKKOS/sna_kokkos_impl.h

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src/USER-INTEL/intel_intrinsics_airebo.h

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src/USER-OMP/reaxc_multi_body_omp.h

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src/rcb.h

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src/MANYBODY/pair_polymorphic.h

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src/RIGID/fix_rigid_nh_small.h

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