ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

new SNAP potentials and examples

Browse Source
This commit is contained in:
Steve Plimpton
2017-09-20 08:54:30 -06:00
parent fbaa7ab8fa
commit dd49d54889
10 changed files with 146 additions and 5 deletions
Download Patch File Download Diff File Expand all files Collapse all files

11
src/compute_centro_atom.cpp
View File

@ -39,7 +39,8 @@ ComputeCentroAtom::ComputeCentroAtom(LAMMPS *lmp, int narg, char **arg) :
Compute(lmp, narg, arg),
distsq(NULL), nearest(NULL), centro(NULL)
{
if (narg < 4 || narg > 6) error->all(FLERR,"Illegal compute centro/atom command");
if (narg < 4 || narg > 6)
error->all(FLERR,"Illegal compute centro/atom command");
if (strcmp(arg[3],"fcc") == 0) nnn = 12;
else if (strcmp(arg[3],"bcc") == 0) nnn = 8;
@ -54,7 +55,8 @@ ComputeCentroAtom::ComputeCentroAtom(LAMMPS *lmp, int narg, char **arg) :
int iarg = 4;
while (iarg < narg) {
if (strcmp(arg[iarg],"axes") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal compute centro/atom command3");
if (iarg+2 > narg)
error->all(FLERR,"Illegal compute centro/atom command3");
if (strcmp(arg[iarg+1],"yes") == 0) axes_flag = 1;
else if (strcmp(arg[iarg+1],"no") == 0) axes_flag = 0;
else error->all(FLERR,"Illegal compute centro/atom command2");
@ -137,7 +139,8 @@ void ComputeCentroAtom::compute_peratom()
memory->destroy(array_atom);
nmax = atom->nmax;
memory->create(centro,nmax,"centro/atom:centro");
memory->create(array_atom,nmax,size_peratom_cols,"centro/atom:array_atom");
memory->create(array_atom,nmax,size_peratom_cols,
"centro/atom:array_atom");
}
}
@ -320,6 +323,7 @@ void ComputeCentroAtom::compute_peratom()
}
}
/* ----------------------------------------------------------------------
2 select routines from Numerical Recipes (slightly modified)
find k smallest values in array of length n
@ -434,5 +438,6 @@ void ComputeCentroAtom::select2(int k, int n, double *arr, int *iarr)
double ComputeCentroAtom::memory_usage()
{
double bytes = nmax * sizeof(double);
if (axes_flag) bytes += size_peratom_cols*nmax * sizeof(double);
return bytes;
}