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

Minor fixes & Error message updates in pair_kim.h

Browse Source
This commit is contained in:
Ryan S. Elliott
2018-07-11 14:25:35 -07:00
parent af42251142
commit 81e33f5f78
2 changed files with 52 additions and 40 deletions
Download Patch File Download Diff File Expand all files Collapse all files

13
src/KIM/pair_kim.cpp
View File

@ -193,7 +193,7 @@ void PairKIM::compute(int eflag , int vflag)
set_argument_pointers();
// set number of particles
lmps_local_tot_num_atoms = (int) (atom->nghost + atom->nlocal);
lmps_local_tot_num_atoms = (int) nall;
// compute via KIM model
kimerror = pkim->Compute(pargs);
@ -391,7 +391,12 @@ void PairKIM::coeff(int narg, char **arg)
if (supported)
kim_particle_codes[i] = code;
else
error->all(FLERR,"create_kim_particle_codes: symbol not found ");
{
std::stringstream msg;
msg << "create_kim_particle_codes: symbol not found: "
<< lmps_unique_elements[i];
error->all(FLERR, msg.str().c_str());
}
}
return;
@ -421,7 +426,7 @@ void PairKIM::init_style()
lmps_stripped_neigh_ptr = new int*[kim_number_of_neighbor_lists];
for (int i = 0; i < kim_number_of_neighbor_lists; ++i)
{
lmps_stripped_neigh_ptr[0]
lmps_stripped_neigh_ptr[i]
= &(lmps_stripped_neigh_list[(i-1)*(neighbor->oneatom)]);
}
@ -855,7 +860,7 @@ void PairKIM::set_lmps_flags()
// determine if running with pair hybrid
if (force->pair_match("hybrid",0))
{
error->all(FLERR,"pair_kim does not support hybrid.");
error->all(FLERR,"pair_kim does not support hybrid");
}
// determine unit system and set lmps_units flag