Commit 2fd327d0 authored by Steve Plimpton's avatar Steve Plimpton
Browse files

more robust version of atom exchange size

parent 691fc357

src/BODY/body_nparticle.cpp

+1 −0
Original line number Diff line number Diff line
@@ -44,6 +44,7 @@ BodyNparticle::BodyNparticle(LAMMPS *lmp, int narg, char **arg) : 


  icp = new MyPoolChunk<int>(1,1);

  dcp = new MyPoolChunk<double>(3*nmin,3*nmax);

  maxexchange = 1 + 3*nmax;        // icp max + dcp max



  memory->create(imflag,nmax,"body/nparticle:imflag");

  memory->create(imdata,nmax,4,"body/nparticle:imdata");

src/BODY/body_rounded_polygon.cpp

+1 −0
Original line number Diff line number Diff line
@@ -61,6 +61,7 @@ BodyRoundedPolygon::BodyRoundedPolygon(LAMMPS *lmp, int narg, char **arg) : 


  icp = new MyPoolChunk<int>(1,1);

  dcp = new MyPoolChunk<double>(3*nmin+2*nmin+1+1,3*nmax+2*nmax+1+1);

  maxexchange = 1 + 3*nmax+2*nmax+1+1;      // icp max + dcp max



  memory->create(imflag,nmax,"body/rounded/polygon:imflag");

  memory->create(imdata,nmax,7,"body/nparticle:imdata");

src/BODY/body_rounded_polyhedron.cpp

+1 −0
Original line number Diff line number Diff line
@@ -61,6 +61,7 @@ BodyRoundedPolyhedron::BodyRoundedPolyhedron(LAMMPS *lmp, int narg, char **arg) 
  icp = new MyPoolChunk<int>(1,3);

  dcp = new MyPoolChunk<double>(3*nmin+2+1+1,

                                3*nmax+2*nmax+MAX_FACE_SIZE*nmax+1+1);

  maxexchange = 3 + 3*nmax+2*nmax+MAX_FACE_SIZE*nmax+1+1;  // icp max + dcp max



  memory->create(imflag,2*nmax,"body/rounded/polyhedron:imflag");

  memory->create(imdata,2*nmax,7,"body/polyhedron:imdata");

src/atom_vec.cpp

+2 −0
Original line number Diff line number Diff line
@@ -34,6 +34,8 @@ AtomVec::AtomVec(LAMMPS *lmp) : Pointers(lmp) 
  mass_type = dipole_type = 0;

  forceclearflag = 0;

  size_data_bonus = 0;

  maxexchange = 0;



  kokkosable = 0;



  nargcopy = 0;

src/atom_vec.h

+2 −0
Original line number Diff line number Diff line
@@ -39,6 +39,8 @@ class AtomVec : protected Pointers { 
  int size_data_vel;                   // number of values in Velocity line

  int size_data_bonus;                 // number of values in Bonus line

  int xcol_data;                       // column (1-N) where x is in Atom line

  int maxexchange;                     // max size of exchanged atom

                                       // only needs to be set if size > BUFEXTRA



  class Molecule **onemols;            // list of molecules for style template

  int nset;                            // # of molecules in list

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