ICODE-ADC/lammps
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This commit is contained in:
Aidan Thompson
2021-12-30 12:02:53 -07:00
parent 0e82877302
commit 499bae77bd
1 changed files with 2 additions and 2 deletions
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examples/snap/fnum.py
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@ -12,7 +12,7 @@ for fdelta in fdeltalist:
cmdlist = ["-screen","none","-var","fdelta",f'{fdelta}'] cmdlist = ["-screen","none","-var","fdelta",f'{fdelta}']
lmp = lammps.lammps(cmdargs = cmdlist) lmp = lammps.lammps(cmdargs = cmdlist)
lmp.file(infile) lmp.file(infile)
natoms = lmp.get_natoms() nlocal = lmp.extract_global("nlocal")
f = lmp.extract_atom("f") f = lmp.extract_atom("f")
fnum = lmp.extract_fix("fnum", lammps.LMP_STYLE_ATOM, lammps.LMP_TYPE_ARRAY) fnum = lmp.extract_fix("fnum", lammps.LMP_STYLE_ATOM, lammps.LMP_TYPE_ARRAY)
@ -20,5 +20,5 @@ for fdelta in fdeltalist:
sumsq = 0 sumsq = 0
for i in range(nlocal): for i in range(nlocal):
sumsq += sqerr(fnum[i],f[i]) sumsq += sqerr(fnum[i],f[i])
rmse = (sumsq/natoms)**0.5 rmse = (sumsq/nlocal)**0.5
print(f"{fdelta} {rmse}") print(f"{fdelta} {rmse}")