29 lines
549 B
Plaintext
29 lines
549 B
Plaintext
# Numerical difference calculation of error in forces
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units metal
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atom_style full
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boundary p p p
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read_data argon.lmp
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include ff-argon.lmp
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velocity all create 10 2357 mom yes dist gaussian
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neighbor 1 bin
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timestep 0.001
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fix numdiff all numdiff 200 0.0001
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fix nve all nve
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variable errx atom fx-f_numdiff[1]
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variable erry atom fy-f_numdiff[2]
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variable errz atom fz-f_numdiff[3]
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write_dump all custom tmp.error f_numdiff[1] f_numdiff[2] f_numdiff[3]
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dump forces all custom 200 force_error.dump v_errx v_erry v_errz
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thermo 200
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run 2000
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