15 lines
438 B
Python
15 lines
438 B
Python
import lammps
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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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faverrsq = lmp.extract_compute("faverrsq", lammps.LMP_STYLE_GLOBAL, lammps.LMP_TYPE_SCALAR)
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rmse = faverrsq**0.5
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print(f"{fdelta} {rmse}")
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