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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11024 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2013-11-19 15:22:17 +00:00
parent 9f945f1bb6
commit 7162cf032d
1 changed files with 1 additions and 1 deletions
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src/REPLICA/fix_neb.cpp
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@ -178,7 +178,7 @@ void FixNEB::min_post_force(int vflag)
double **f = atom->f; double **f = atom->f;
double fsq = 0.0; double fsq = 0.0;
for (int i = 0; i < nlocal; i++) for (int i = 0; i < nlocal; i++)
fsq += f[i][0]*f[i][0] + f[i][1]*f[i][1]; //+ f[i][2]*f[i][2]; fsq += f[i][0]*f[i][0] + f[i][1]*f[i][1] + f[i][2]*f[i][2];
MPI_Allreduce(&fsq,&gradvnorm,1,MPI_DOUBLE,MPI_MAX,world); MPI_Allreduce(&fsq,&gradvnorm,1,MPI_DOUBLE,MPI_MAX,world);
gradvnorm = sqrt(gradvnorm); gradvnorm = sqrt(gradvnorm);