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

Added symmetrization of cutoff in init_one() and fixed a print

Browse Source
This commit is contained in:
maitanemuba
2024-04-04 18:18:10 +02:00
committed by Axel Kohlmeyer
parent e8294aa207
commit c114938867
1 changed files with 2 additions and 1 deletions
Download Patch File Download Diff File Expand all files Collapse all files

3
src/ASPHERE/pair_ylz.cpp
View File

@ -300,6 +300,7 @@ double PairYLZ::init_one(int i, int j)
zeta[j][i] = zeta[i][j];
mu[j][i] = mu[i][j];
beta[j][i] = beta[i][j];
cut[j][i] = cut[i][j];
return cut[i][j];
}
@ -409,7 +410,7 @@ void PairYLZ::write_data_all(FILE *fp)
{
for (int i = 1; i <= atom->ntypes; i++)
for (int j = i; j <= atom->ntypes; j++)
fprintf(fp, "%d %d %g %g %g %g %g %g\n", i, j, epsilon[i][i], sigma[i][i], cut[i][j],
fprintf(fp, "%d %d %g %g %g %g %g %g\n", i, j, epsilon[i][j], sigma[i][j], cut[i][j],
zeta[i][j], mu[i][j], beta[i][j]);
}