tx258/lammps-gran-kokkos
1
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

per-atom mass bugfix for delete keyword

Browse Source
This commit is contained in:
Jacob Gissinger
2025-01-25 14:44:18 -05:00
parent cbd99d29cf
commit 0a954b0129
1 changed files with 4 additions and 1 deletions
Download Patch File Download Diff File Expand all files Collapse all files

5
src/REAXFF/fix_reaxff_species.cpp
View File

@ -947,6 +947,8 @@ void FixReaxFFSpecies::DeleteSpecies(int Nmole, int Nspec)
int ndel, ndelone, count, count_tmp;
int *Nameall;
int *mask = atom->mask;
double *mass = atom->mass;
double *rmass = atom->rmass;
double localmass, totalmass;
std::string species_str;
@ -999,7 +1001,8 @@ void FixReaxFFSpecies::DeleteSpecies(int Nmole, int Nspec)
Name[itype]++;
count++;
marklist[nmarklist++] = i;
localmass += atom->mass[atom->type[i]];
if (rmass) localmass += rmass[i];
else localmass += atom->mass[atom->type[i]];
}
}