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small tweaks

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This commit is contained in:
Axel Kohlmeyer
2022-02-14 18:07:29 -05:00
parent c46dd3675a
commit 9a200c9b79
2 changed files with 12 additions and 7 deletions
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12
tools/eam_database/test/in.lmp
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@ -9,15 +9,15 @@ pair_coeff * * @FORTRANFILE@ @ELEM1@ @ELEM2@
variable etot equal etotal variable etot equal etotal
variable press equal press variable press equal press
thermo_style custom pe etotal press thermo_style custom pe etotal press
run 0 run 0 post no
variable efor equal ${etot} variable efor equal ${etot}
variable pfor equal ${press} variable pfor equal ${press}
thermo_style custom pe etotal v_efor press v_pfor thermo_style custom pe etotal v_efor press v_pfor
run 0 run 0 post no
pair_coeff * * @PYTHONFILE@ @ELEM1@ @ELEM2@ pair_coeff * * @PYTHONFILE@ @ELEM1@ @ELEM2@
@ -25,9 +25,13 @@ variable epyt equal ${etot}
variable ppyt equal ${press} variable ppyt equal ${press}
thermo_style custom pe etotal v_epyt press v_ppyt thermo_style custom pe etotal v_epyt press v_ppyt
run 0 run 0 post no
variable e equal "1 - v_epyt/v_efor" variable e equal "1 - v_epyt/v_efor"
variable p equal "1 - v_ppyt/v_pfor" 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 "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

7
tools/eam_database/test/test.sh
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@ -1,6 +1,7 @@
#!/usr/bin/env bash #!/usr/bin/env bash
elements=(Cu Ag Au Ni Pd Pt Al Pb Fe Mo Ta W Mg Co Ti Zr) elements=(Cu Ag Au Ni Pd Pt Al Pb Fe Mo Ta W Mg Co Ti Zr Cr)
LMP=${LMP-../../../src/lmp_serial}
rm -r tmp rm -r tmp
for ((i=0; i< ${#elements[@]}; i=$i+1)) for ((i=0; i< ${#elements[@]}; i=$i+1))
@ -18,14 +19,14 @@ do
sed -i "s/@ELEM1@/${e1}/g" EAM.input sed -i "s/@ELEM1@/${e1}/g" EAM.input
sed -i "s/@ELEM2@/${e2}/g" EAM.input sed -i "s/@ELEM2@/${e2}/g" EAM.input
./a.out < EAM.input ./a.out < EAM.input
mv "${e1}${e2}_Zhou04.eam.alloy" ${fortranfile} mv "${e1}${e2}.eam.alloy" ${fortranfile}
python create_eam.py -n ${e1} ${e2} python create_eam.py -n ${e1} ${e2}
mv "${e1}${e2}.eam.alloy" ${pythonfile} mv "${e1}${e2}.eam.alloy" ${pythonfile}
sed -i "s/@ELEM1@/${e1}/g" in.lmp sed -i "s/@ELEM1@/${e1}/g" in.lmp
sed -i "s/@ELEM2@/${e2}/g" in.lmp sed -i "s/@ELEM2@/${e2}/g" in.lmp
sed -i "s/@PYTHONFILE@/${pythonfile}/g" in.lmp sed -i "s/@PYTHONFILE@/${pythonfile}/g" in.lmp
sed -i "s/@FORTRANFILE@/${fortranfile}/g" in.lmp sed -i "s/@FORTRANFILE@/${fortranfile}/g" in.lmp
lmp -i in.lmp ${LMP} -i in.lmp
cd ../ cd ../
rm -r tmp rm -r tmp
done done