Commit d8138a5b authored by Axel Kohlmeyer's avatar Axel Kohlmeyer
Browse files

move enum{IGNORE,WARN,ERROR) into Thermo class and use Thermo:: namespace to reference it

parent dde271db

src/KOKKOS/neigh_bond_kokkos.cpp

+24 −26
Original line number Diff line number Diff line
@@ -37,8 +37,6 @@ using namespace LAMMPS_NS; 
#define BONDDELTA 10000

#define LB_FACTOR 1.5



enum{IGNORE,WARN,ERROR};           // same as thermo.cpp



/* ---------------------------------------------------------------------- */



template<class DeviceType>
@@ -288,7 +286,7 @@ void NeighBondKokkos<DeviceType>::bond_all() 
    }

  } while (h_fail_flag());



  if (nmissing && lostbond == ERROR) {

  if (nmissing && lostbond == Thermo::ERROR) {

    char str[128];

    sprintf(str,"Bond atoms missing on proc %d at step " BIGINT_FORMAT,

            me,update->ntimestep);
@@ -296,7 +294,7 @@ void NeighBondKokkos<DeviceType>::bond_all() 
  }



  if (neighbor->cluster_check) bond_check();

  if (lostbond == IGNORE) return;

  if (lostbond == Thermo::IGNORE) return;



  int all;

  MPI_Allreduce(&nmissing,&all,1,MPI_INT,MPI_SUM,world);
@@ -317,7 +315,7 @@ void NeighBondKokkos<DeviceType>::operator()(TagNeighBondBondAll, const int &i, 
    int atom1 = map_array(bond_atom(i,m));

    if (atom1 == -1) {

      nmissing++;

      if (lostbond == ERROR) return;

      if (lostbond == Thermo::ERROR) return;

      continue;

    }

    atom1 = closest_image(i,atom1);
@@ -383,7 +381,7 @@ void NeighBondKokkos<DeviceType>::bond_partial() 
    }

  } while (h_fail_flag());



  if (nmissing && lostbond == ERROR) {

  if (nmissing && lostbond == Thermo::ERROR) {

    char str[128];

    sprintf(str,"Bond atoms missing on proc %d at step " BIGINT_FORMAT,

            me,update->ntimestep);
@@ -391,7 +389,7 @@ void NeighBondKokkos<DeviceType>::bond_partial() 
  }



  if (neighbor->cluster_check) bond_check();

  if (lostbond == IGNORE) return;

  if (lostbond == Thermo::IGNORE) return;



  int all;

  MPI_Allreduce(&nmissing,&all,1,MPI_INT,MPI_SUM,world);
@@ -413,7 +411,7 @@ void NeighBondKokkos<DeviceType>::operator()(TagNeighBondBondPartial, const int 
    int atom1 = map_array(bond_atom(i,m));

    if (atom1 == -1) {

      nmissing++;

      if (lostbond == ERROR) return;

      if (lostbond == Thermo::ERROR) return;

      continue;

    }

    atom1 = closest_image(i,atom1);
@@ -505,7 +503,7 @@ void NeighBondKokkos<DeviceType>::angle_all() 
    }

  } while (h_fail_flag());



  if (nmissing && lostbond == ERROR) {

  if (nmissing && lostbond == Thermo::ERROR) {

    char str[128];

    sprintf(str,"Angle atoms missing on proc %d at step " BIGINT_FORMAT,

            me,update->ntimestep);
@@ -513,7 +511,7 @@ void NeighBondKokkos<DeviceType>::angle_all() 
  }



  if (neighbor->cluster_check) angle_check();

  if (lostbond == IGNORE) return;

  if (lostbond == Thermo::IGNORE) return;



  int all;

  MPI_Allreduce(&nmissing,&all,1,MPI_INT,MPI_SUM,world);
@@ -536,7 +534,7 @@ void NeighBondKokkos<DeviceType>::operator()(TagNeighBondAngleAll, const int &i, 
    int atom3 = map_array(angle_atom3(i,m));

    if (atom1 == -1 || atom2 == -1 || atom3 == -1) {

      nmissing++;

      if (lostbond == ERROR) return;

      if (lostbond == Thermo::ERROR) return;

      continue;

    }

    atom1 = closest_image(i,atom1);
@@ -607,7 +605,7 @@ void NeighBondKokkos<DeviceType>::angle_partial() 
    }

  } while (h_fail_flag());



  if (nmissing && lostbond == ERROR) {

  if (nmissing && lostbond == Thermo::ERROR) {

    char str[128];

    sprintf(str,"Angle atoms missing on proc %d at step " BIGINT_FORMAT,

            me,update->ntimestep);
@@ -615,7 +613,7 @@ void NeighBondKokkos<DeviceType>::angle_partial() 
  }



  if (neighbor->cluster_check) angle_check();

  if (lostbond == IGNORE) return;

  if (lostbond == Thermo::IGNORE) return;



  int all;

  MPI_Allreduce(&nmissing,&all,1,MPI_INT,MPI_SUM,world);
@@ -639,7 +637,7 @@ void NeighBondKokkos<DeviceType>::operator()(TagNeighBondAnglePartial, const int 
    int atom3 = map_array(angle_atom3(i,m));

    if (atom1 == -1 || atom2 == -1 || atom3 == -1) {

      nmissing++;

      if (lostbond == ERROR) return;

      if (lostbond == Thermo::ERROR) return;

      continue;

    }

    atom1 = closest_image(i,atom1);
@@ -749,7 +747,7 @@ void NeighBondKokkos<DeviceType>::dihedral_all() 
    }

  } while (h_fail_flag());



  if (nmissing && lostbond == ERROR) {

  if (nmissing && lostbond == Thermo::ERROR) {

    char str[128];

    sprintf(str,"Dihedral atoms missing on proc %d at step " BIGINT_FORMAT,

            me,update->ntimestep);
@@ -757,7 +755,7 @@ void NeighBondKokkos<DeviceType>::dihedral_all() 
  }



  if (neighbor->cluster_check) dihedral_check(neighbor->ndihedrallist,v_dihedrallist);

  if (lostbond == IGNORE) return;

  if (lostbond == Thermo::IGNORE) return;



  int all;

  MPI_Allreduce(&nmissing,&all,1,MPI_INT,MPI_SUM,world);
@@ -781,7 +779,7 @@ void NeighBondKokkos<DeviceType>::operator()(TagNeighBondDihedralAll, const int 
    int atom4 = map_array(dihedral_atom4(i,m));

    if (atom1 == -1 || atom2 == -1 || atom3 == -1 || atom4 == -1) {

      nmissing++;

      if (lostbond == ERROR) return;

      if (lostbond == Thermo::ERROR) return;

      continue;

    }

    atom1 = closest_image(i,atom1);
@@ -856,7 +854,7 @@ void NeighBondKokkos<DeviceType>::dihedral_partial() 
    }

  } while (h_fail_flag());



  if (nmissing && lostbond == ERROR) {

  if (nmissing && lostbond == Thermo::ERROR) {

    char str[128];

    sprintf(str,"Dihedral atoms missing on proc %d at step " BIGINT_FORMAT,

            me,update->ntimestep);
@@ -864,7 +862,7 @@ void NeighBondKokkos<DeviceType>::dihedral_partial() 
  }



  if (neighbor->cluster_check) dihedral_check(neighbor->ndihedrallist,v_dihedrallist);

  if (lostbond == IGNORE) return;

  if (lostbond == Thermo::IGNORE) return;



  int all;

  MPI_Allreduce(&nmissing,&all,1,MPI_INT,MPI_SUM,world);
@@ -889,7 +887,7 @@ void NeighBondKokkos<DeviceType>::operator()(TagNeighBondDihedralPartial, const 
    int atom4 = map_array(dihedral_atom4(i,m));

    if (atom1 == -1 || atom2 == -1 || atom3 == -1 || atom4 == -1) {

      nmissing++;

      if (lostbond == ERROR) return;

      if (lostbond == Thermo::ERROR) return;

      continue;

    }

    atom1 = closest_image(i,atom1);
@@ -1020,7 +1018,7 @@ void NeighBondKokkos<DeviceType>::improper_all() 
    }

  } while (h_fail_flag());



  if (nmissing && lostbond == ERROR) {

  if (nmissing && lostbond == Thermo::ERROR) {

    char str[128];

    sprintf(str,"Improper atoms missing on proc %d at step " BIGINT_FORMAT,

            me,update->ntimestep);
@@ -1028,7 +1026,7 @@ void NeighBondKokkos<DeviceType>::improper_all() 
  }



  if (neighbor->cluster_check) dihedral_check(neighbor->nimproperlist,v_improperlist);

  if (lostbond == IGNORE) return;

  if (lostbond == Thermo::IGNORE) return;



  int all;

  MPI_Allreduce(&nmissing,&all,1,MPI_INT,MPI_SUM,world);
@@ -1052,7 +1050,7 @@ void NeighBondKokkos<DeviceType>::operator()(TagNeighBondImproperAll, const int 
    int atom4 = map_array(improper_atom4(i,m));

    if (atom1 == -1 || atom2 == -1 || atom3 == -1 || atom4 == -1) {

      nmissing++;

      if (lostbond == ERROR) return;

      if (lostbond == Thermo::ERROR) return;

      continue;

    }

    atom1 = closest_image(i,atom1);
@@ -1127,7 +1125,7 @@ void NeighBondKokkos<DeviceType>::improper_partial() 
    }

  } while (h_fail_flag());



  if (nmissing && lostbond == ERROR) {

  if (nmissing && lostbond == Thermo::ERROR) {

    char str[128];

    sprintf(str,"Improper atoms missing on proc %d at step " BIGINT_FORMAT,

            me,update->ntimestep);
@@ -1135,7 +1133,7 @@ void NeighBondKokkos<DeviceType>::improper_partial() 
  }



  if (neighbor->cluster_check) dihedral_check(neighbor->nimproperlist,v_improperlist);

  if (lostbond == IGNORE) return;

  if (lostbond == Thermo::IGNORE) return;



  int all;

  MPI_Allreduce(&nmissing,&all,1,MPI_INT,MPI_SUM,world);
@@ -1160,7 +1158,7 @@ void NeighBondKokkos<DeviceType>::operator()(TagNeighBondImproperPartial, const 
    int atom4 = map_array(improper_atom4(i,m));

    if (atom1 == -1 || atom2 == -1 || atom3 == -1 || atom4 == -1) {

      nmissing++;

      if (lostbond == ERROR) return;

      if (lostbond == Thermo::ERROR) return;

      continue;

    }

    atom1 = closest_image(i,atom1);

src/domain.cpp

+4 −5
Original line number Diff line number Diff line
@@ -45,7 +45,6 @@ using namespace LAMMPS_NS; 
using namespace MathConst;



enum{NO_REMAP,X_REMAP,V_REMAP};    // same as fix_deform.cpp

enum{IGNORE,WARN,ERROR};           // same as thermo.cpp

enum{LAYOUT_UNIFORM,LAYOUT_NONUNIFORM,LAYOUT_TILED};    // several files



#define BIG   1.0e20
@@ -762,7 +761,7 @@ void Domain::image_check() 


      if (k == -1) {

        nmissing++;

        if (lostbond == ERROR)

        if (lostbond == Thermo::ERROR)

          error->one(FLERR,"Bond atom missing in image check");

        continue;

      }
@@ -785,7 +784,7 @@ void Domain::image_check() 
  if (flagall && comm->me == 0)

    error->warning(FLERR,"Inconsistent image flags");



  if (lostbond == WARN) {

  if (lostbond == Thermo::WARN) {

    int all;

    MPI_Allreduce(&nmissing,&all,1,MPI_INT,MPI_SUM,world);

    if (all && comm->me == 0)
@@ -861,7 +860,7 @@ void Domain::box_too_small_check() 


      if (k == -1) {

        nmissing++;

        if (lostbond == ERROR)

        if (lostbond == Thermo::ERROR)

          error->one(FLERR,"Bond atom missing in box size check");

        continue;

      }
@@ -875,7 +874,7 @@ void Domain::box_too_small_check() 
    }

  }



  if (lostbond == WARN) {

  if (lostbond == Thermo::WARN) {

    int all;

    MPI_Allreduce(&nmissing,&all,1,MPI_INT,MPI_SUM,world);

    if (all && comm->me == 0)

src/ntopo.h

+0 −2
Original line number Diff line number Diff line
@@ -31,8 +31,6 @@ class NTopo : protected Pointers { 
  bigint memory_usage();



 protected:

  enum{IGNORE,WARN,ERROR};       // same as thermo.cpp



  int me,nprocs;

  int maxbond,maxangle,maxdihedral,maximproper;

  int cluster_check;             // copy from Neighbor

src/ntopo_angle_all.cpp

+2 −2
Original line number Diff line number Diff line
@@ -58,7 +58,7 @@ void NTopoAngleAll::build() 
      atom3 = atom->map(angle_atom3[i][m]);

      if (atom1 == -1 || atom2 == -1 || atom3 == -1) {

        nmissing++;

        if (lostbond == ERROR) {

        if (lostbond == Thermo::ERROR) {

          char str[128];

          sprintf(str,"Angle atoms "

                  TAGINT_FORMAT " " TAGINT_FORMAT " " TAGINT_FORMAT
@@ -86,7 +86,7 @@ void NTopoAngleAll::build() 
    }



  if (cluster_check) angle_check();

  if (lostbond == IGNORE) return;

  if (lostbond == Thermo::IGNORE) return;



  int all;

  MPI_Allreduce(&nmissing,&all,1,MPI_INT,MPI_SUM,world);

src/ntopo_angle_partial.cpp

+2 −2
Original line number Diff line number Diff line
@@ -59,7 +59,7 @@ void NTopoAnglePartial::build() 
      atom3 = atom->map(angle_atom3[i][m]);

      if (atom1 == -1 || atom2 == -1 || atom3 == -1) {

        nmissing++;

        if (lostbond == ERROR) {

        if (lostbond == Thermo::ERROR) {

          char str[128];

          sprintf(str,"Angle atoms "

                  TAGINT_FORMAT " " TAGINT_FORMAT " " TAGINT_FORMAT
@@ -87,7 +87,7 @@ void NTopoAnglePartial::build() 
    }



  if (cluster_check) angle_check();

  if (lostbond == IGNORE) return;

  if (lostbond == Thermo::IGNORE) return;



  int all;

  MPI_Allreduce(&nmissing,&all,1,MPI_INT,MPI_SUM,world);

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