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

Merge pull request #4108 from MightyHelper/develop

Browse Source 
Allow compute spin for groups other than `all`
This commit is contained in:
Axel Kohlmeyer
2024-03-30 09:12:43 -04:00
committed by GitHub
parent b79bccec6c 0b5722adc0
commit a017a775bd
1 changed files with 1 additions and 2 deletions
Download Patch File Download Diff File Expand all files Collapse all files

3
src/SPIN/compute_spin.cpp
View File

@ -215,9 +215,8 @@ void ComputeSpin::compute_vector()
tempnum += tx*tx+ty*ty+tz*tz; tempnum += tx*tx+ty*ty+tz*tz;
tempdenom += sp[i][0]*fm[i][0]+fm[i][1]*sp[i][1]+sp[i][2]*fm[i][2]; tempdenom += sp[i][0]*fm[i][0]+fm[i][1]*sp[i][1]+sp[i][2]*fm[i][2];
countsp++; countsp++;
} } else error->all(FLERR,"Compute compute/spin requires atom/spin style");
} }
else error->all(FLERR,"Compute compute/spin requires atom/spin style");
} }
MPI_Allreduce(mag,magtot,4,MPI_DOUBLE,MPI_SUM,world); MPI_Allreduce(mag,magtot,4,MPI_DOUBLE,MPI_SUM,world);