Commit 3695dc50 authored by sjplimp's avatar sjplimp
Browse files 

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@894 f3b2605a-c512-4ea7-a41b-209d697bcdaa
parent 9d56a02d

src/MANYBODY/pair_eam.cpp

+1 −1
Original line number Diff line number Diff line
@@ -314,7 +314,7 @@ void PairEAM::allocate() 
  cutsq = memory->create_2d_double_array(n+1,n+1,"pair:cutsq");



  map = new int[n+1];

  for (int i = 1; i <= n; i++) map[n] = -1;

  for (int i = 1; i <= n; i++) map[i] = -1;



  type2frho = new int[n+1];

  type2rhor = memory->create_2d_int_array(n+1,n+1,"pair:type2rhor");

src/MANYBODY/pair_sw.cpp

+1 −1
Original line number Diff line number Diff line
@@ -306,7 +306,7 @@ void PairSW::read_file(char *file) 
  int params_per_line = 13;

  char **words = new char*[params_per_line+1];



  if (params) delete [] params;

  memory->sfree(params);

  params = NULL;

  nparams = 0;

src/MANYBODY/pair_tersoff.cpp

+2 −2
Original line number Diff line number Diff line
@@ -63,7 +63,7 @@ PairTersoff::~PairTersoff() 
  if (elements)

    for (int i = 0; i < nelements; i++) delete [] elements[i];

  delete [] elements;

  delete [] params;

  memory->sfree(params);

  memory->destroy_3d_int_array(elem2param);



  if (allocated) {
@@ -343,7 +343,7 @@ void PairTersoff::read_file(char *file) 
  int params_per_line = 15;

  char **words = new char*[params_per_line+1];



  if (params) delete [] params;

  memory->sfree(params);

  params = NULL;

  nparams = 0;

src/pair.cpp

+2 −3
Original line number Diff line number Diff line
@@ -122,13 +122,12 @@ void Pair::init() 
  if (tail_flag && domain->nonperiodic && comm->me == 0)

    error->warning("Using pair tail corrections with nonperiodic system");



  init_style();



  if (!allocated) error->all("All pair coeffs are not set");



  for (i = 1; i <= atom->ntypes; i++)

    if (setflag[i][i] == 0) error->all("All pair coeffs are not set");



  init_style();



  double cut;

  cutforce = 0.0;

  etail = ptail = 0.0;

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