From 499bae77bdc3f0ad2521f76a6832c72e55f6b526 Mon Sep 17 00:00:00 2001 From: Aidan Thompson Date: Thu, 30 Dec 2021 12:02:53 -0700 Subject: [PATCH] Tweak --- examples/snap/fnum.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/examples/snap/fnum.py b/examples/snap/fnum.py index 9f496861cc..83bdbba503 100644 --- a/examples/snap/fnum.py +++ b/examples/snap/fnum.py @@ -12,7 +12,7 @@ for fdelta in fdeltalist: cmdlist = ["-screen","none","-var","fdelta",f'{fdelta}'] lmp = lammps.lammps(cmdargs = cmdlist) lmp.file(infile) - natoms = lmp.get_natoms() + nlocal = lmp.extract_global("nlocal") f = lmp.extract_atom("f") fnum = lmp.extract_fix("fnum", lammps.LMP_STYLE_ATOM, lammps.LMP_TYPE_ARRAY) @@ -20,5 +20,5 @@ for fdelta in fdeltalist: sumsq = 0 for i in range(nlocal): sumsq += sqerr(fnum[i],f[i]) - rmse = (sumsq/natoms)**0.5 + rmse = (sumsq/nlocal)**0.5 print(f"{fdelta} {rmse}")