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This commit is contained in:
Aidan Thompson
2021-12-30 11:51:16 -07:00
parent ad307fb784
commit 0e82877302
1 changed files with 1 additions and 1 deletions
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examples/snap/fnum.py
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@ -18,7 +18,7 @@ for fdelta in fdeltalist:
fnum = lmp.extract_fix("fnum", lammps.LMP_STYLE_ATOM, lammps.LMP_TYPE_ARRAY)
sumsq = 0
for i in range(natoms):
for i in range(nlocal):
sumsq += sqerr(fnum[i],f[i])
rmse = (sumsq/natoms)**0.5
print(f"{fdelta} {rmse}")