25 lines
655 B
Python
25 lines
655 B
Python
import lammps
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def sqerr(a,b):
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return (a[0]-b[0])**2+(a[1]-b[1])**2+(a[2]-b[2])**2
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infile = "in.fnum"
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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]
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print("Fdelta RMSE")
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for fdelta in fdeltalist:
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cmdlist = ["-screen","none","-var","fdelta",f'{fdelta}']
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lmp = lammps.lammps(cmdargs = cmdlist)
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lmp.file(infile)
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nlocal = lmp.extract_global("nlocal")
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f = lmp.extract_atom("f")
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fnum = lmp.extract_fix("fnum", lammps.LMP_STYLE_ATOM, lammps.LMP_TYPE_ARRAY)
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sumsq = 0
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for i in range(nlocal):
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sumsq += sqerr(fnum[i],f[i])
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rmse = (sumsq/nlocal)**0.5
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print(f"{fdelta} {rmse}")
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