Commit 49b07a23 authored by Stan Moore's avatar Stan Moore
Browse files

Keep original chunksize value set by user in case atom count changes

parent 4ed1b4c3

src/KOKKOS/pair_snap_kokkos.h

+1 −1
Original line number Diff line number Diff line
@@ -122,7 +122,7 @@ protected: 
  t_dbvec dbvec;

  SNAKokkos<DeviceType> snaKK;



  int inum,max_neighs,chunk_offset;

  int inum,max_neighs,chunk_size,chunk_offset;



  int eflag,vflag;

src/KOKKOS/pair_snap_kokkos_impl.h

+1 −1
Original line number Diff line number Diff line
@@ -198,7 +198,7 @@ void PairSNAPKokkos<DeviceType>::compute(int eflag_in, int vflag_in) 
    d_ninside = Kokkos::View<int*, DeviceType>("PairSNAPKokkos:ninside",inum);

  }



  chunk_size = MIN(chunk_size,inum);

  chunk_size = MIN(chunksize,inum); // "chunksize" variable is set by user

  chunk_offset = 0;



  snaKK.grow_rij(chunk_size,max_neighs);

src/SNAP/pair_snap.cpp

+2 −2
Original line number Diff line number Diff line
@@ -635,7 +635,7 @@ void PairSNAP::read_files(char *coefffilename, char *paramfilename) 
  switchflag = 1;

  bzeroflag = 1;

  quadraticflag = 0;

  chunk_size = 2000;

  chunksize = 2000;



  // open SNAP parameter file on proc 0
@@ -700,7 +700,7 @@ void PairSNAP::read_files(char *coefffilename, char *paramfilename) 
    else if (strcmp(keywd,"quadraticflag") == 0)

      quadraticflag = atoi(keyval);

    else if (strcmp(keywd,"chunksize") == 0)

      chunk_size = atoi(keyval);

      chunksize = atoi(keyval);

    else

      error->all(FLERR,"Incorrect SNAP parameter file");

  }

src/SNAP/pair_snap.h

+1 −1
Original line number Diff line number Diff line
@@ -59,7 +59,7 @@ protected: 
  double** bispectrum;          // bispectrum components for all atoms in list

  int *map;                     // mapping from atom types to elements

  int twojmax, switchflag, bzeroflag;

  int chunk_size;

  int chunksize;

  double rfac0, rmin0, wj1, wj2;

  int rcutfacflag, twojmaxflag; // flags for required parameters

  int beta_max;                 // length of beta

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