units metal
boundary p p p
atom_style atomic

read_data data.lmp

pair_style eam/alloy
pair_coeff * * @FORTRANFILE@ @ELEM1@ @ELEM2@

variable etot equal etotal
variable press equal press
thermo_style custom pe etotal press

run 0 post no

variable efor equal ${etot}
variable pfor equal ${press}
thermo_style custom pe etotal v_efor press v_pfor

run 0 post no

pair_coeff * * @PYTHONFILE@ @ELEM1@ @ELEM2@

variable epyt equal ${etot}
variable ppyt equal ${press}
thermo_style custom pe etotal v_epyt press v_ppyt

run 0 post no

variable e equal "1 - v_epyt/v_efor"
variable p equal "1 - v_ppyt/v_pfor"
variable de equal v_epyt-v_efor
variable dp equal v_ppyt-v_pfor

print "Relative energy and pressure error for pair @ELEM1@ @ELEM2@ de = $e; dp = $p" append ../errors.dat
print "Absolute energy and pressure error for pair @ELEM1@ @ELEM2@ de = ${de}; dp = ${dp}" append ../errors.dat