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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5643 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2011-02-15 18:42:35 +00:00
parent 04d7392280
commit fe769f6ca9
2 changed files with 6 additions and 0 deletions
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3
src/REAX/pair_reax.cpp
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@ -525,10 +525,13 @@ void PairREAX::coeff(int narg, char **arg)
// read args that map atom types to elements in potential file
// map[i] = which element the Ith atom type is, -1 if NULL
// NOTE: for now throw an error if NULL is used to disallow use with hybrid
// qEq atrix solver needs to be modified to exclude atoms
for (int i = 3; i < narg; i++) {
if (strcmp(arg[i],"NULL") == 0) {
map[i-2] = -1;
error->all("Cannot currently use pair reax with pair hybrid");
continue;
}
map[i-2] = force->inumeric(arg[i]);

3
src/USER-REAXC/pair_reax_c.cpp
View File

@ -223,12 +223,15 @@ void PairReaxC::coeff( int nargs, char **args )
// read args that map atom types to elements in potential file
// map[i] = which element the Ith atom type is, -1 if NULL
// NOTE: for now throw an error if NULL is used to disallow use with hybrid
// REAX/C lib will have to be modified to allow this
int itmp;
int nreax_types = system->reax_param.num_atom_types;
for (int i = 3; i < nargs; i++) {
if (strcmp(args[i],"NULL") == 0) {
map[i-2] = -1;
error->all("Cannot currently use pair reax/c with pair hybrid");
continue;
}