38 lines
888 B
Plaintext
38 lines
888 B
Plaintext
units metal
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boundary p p p
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atom_style atomic
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read_data data.lmp
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pair_style eam/alloy
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pair_coeff * * @FORTRANFILE@ @ELEM1@ @ELEM2@
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variable etot equal etotal
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variable press equal press
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thermo_style custom pe etotal press
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run 0 post no
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variable efor equal ${etot}
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variable pfor equal ${press}
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thermo_style custom pe etotal v_efor press v_pfor
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run 0 post no
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pair_coeff * * @PYTHONFILE@ @ELEM1@ @ELEM2@
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variable epyt equal ${etot}
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variable ppyt equal ${press}
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thermo_style custom pe etotal v_epyt press v_ppyt
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run 0 post no
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variable e equal "1 - v_epyt/v_efor"
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variable p equal "1 - v_ppyt/v_pfor"
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variable de equal v_epyt-v_efor
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variable dp equal v_ppyt-v_pfor
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print "Relative energy and pressure error for pair @ELEM1@ @ELEM2@ de = $e; dp = $p" append ../errors.dat
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print "Absolute energy and pressure error for pair @ELEM1@ @ELEM2@ de = ${de}; dp = ${dp}" append ../errors.dat
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