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Added check for qeq and option to turn off check

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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5172 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
athomps
2010-10-27 19:46:16 +00:00
parent 701a141950
commit df8655f6d5
2 changed files with 25 additions and 3 deletions
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26
src/USER-REAXC/pair_reax_c.cpp
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@ -154,7 +154,9 @@ void PairReaxC::allocate( )
void PairReaxC::settings(int narg, char **arg)
{
if (narg != 1) error->all("Illegal pair_style command");
if (narg != 1 && narg != 3) error->all("Illegal pair_style command");
// read name of control file or use default controls
if (strcmp(arg[0],"NULL") == 0) {
strcpy( control->sim_name, "simulate" );
@ -176,6 +178,24 @@ void PairReaxC::settings(int narg, char **arg)
out_control->angle_info = 0;
} else Read_Control_File(arg[0], control, out_control);
// default values
qeqflag = 1;
// process optional keywords
int iarg = 1;
while (iarg < narg) {
if (strcmp(arg[iarg],"checkqeq") == 0) {
if (iarg+2 > narg) error->all("Illegal pair_style reax/c command");
if (strcmp(arg[iarg+1],"yes") == 0) qeqflag = 1;
else if (strcmp(arg[iarg+1],"no") == 0) qeqflag = 0;
else error->all("Illegal pair_style reax/c command");
iarg += 2;
} else error->all("Illegal pair_style reax/c command");
}
// LAMMPS is responsible for generating nbrs
control->reneighbor = 1;
@ -231,8 +251,8 @@ void PairReaxC::init_style( )
int iqeq;
for (iqeq = 0; iqeq < modify->nfix; iqeq++)
if (strcmp(modify->fix[iqeq]->style,"qeq/reax") == 0) break;
if (iqeq == modify->nfix && comm->me == 0)
error->warning("Pair reax/c requires use of fix qeq/reax");
if (iqeq == modify->nfix && qeqflag == 1)
error->all("Pair reax/c requires use of fix qeq/reax");
system->n = atom->nlocal;
system->N = atom->nlocal + atom->nghost;

2
src/USER-REAXC/pair_reax_c.h
View File

@ -51,6 +51,8 @@ class PairReaxC : public Pair {
double *chi,*eta,*gamma;
int qeqflag;
void allocate();
void write_reax_atoms();
void get_distance(rvec, rvec, double *, rvec *);