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Simplified access of force errors

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This commit is contained in:
Aidan Thompson
2022-01-04 14:02:29 -07:00
parent 499bae77bd
commit 82b7b2f3ea
2 changed files with 5 additions and 17 deletions
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14
examples/snap/fnum.py
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@ -1,8 +1,5 @@
import lammps import lammps
def sqerr(a,b):
return (a[0]-b[0])**2+(a[1]-b[1])**2+(a[2]-b[2])**2
infile = "in.fnum" infile = "in.fnum"
fdeltalist = [1.0e-2,1.0e-3,1.0e-4,1.0e-5,1.0e-6,1.0e-7,1.0e-8,1.0e-9,1.0e-10] fdeltalist = [1.0e-2,1.0e-3,1.0e-4,1.0e-5,1.0e-6,1.0e-7,1.0e-8,1.0e-9,1.0e-10]
@ -12,13 +9,6 @@ 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)
nlocal = lmp.extract_global("nlocal") faverrsq = lmp.extract_compute("faverrsq", lammps.LMP_STYLE_GLOBAL, lammps.LMP_TYPE_SCALAR)
rmse = faverrsq**0.5
f = lmp.extract_atom("f")
fnum = lmp.extract_fix("fnum", lammps.LMP_STYLE_ATOM, lammps.LMP_TYPE_ARRAY)
sumsq = 0
for i in range(nlocal):
sumsq += sqerr(fnum[i],f[i])
rmse = (sumsq/nlocal)**0.5
print(f"{fdelta} {rmse}") print(f"{fdelta} {rmse}")

8
examples/snap/in.fnum
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@ -54,10 +54,8 @@ pair_style sna/grid grid ${ngrid} ${ngrid} ${ngrid} &
pair_coeff * * Al pair_coeff * * Al
fix fnum all numdiff 1 ${fdelta} fix fnum all numdiff 1 ${fdelta}
variable fz1 equal fz[1] variable ferrsq atom (fx-f_fnum[1])^2+(fy-f_fnum[2])^2+(fz-f_fnum[3])^2
variable fnumz1 equal f_fnum[1][3] compute faverrsq all reduce ave v_ferrsq
variable ferrz1 equal f_fnum[1][3]-fz[1] thermo_style custom c_faverrsq
thermo_style custom v_fz1 v_fnumz1 v_ferrz1
thermo_modify norm yes
run 0 run 0