35 lines
1.0 KiB
Bash
Executable File
35 lines
1.0 KiB
Bash
Executable File
#!/usr/bin/env bash
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elements=(Cu Ag Au Ni Pd Pt Al Pb Fe Mo Ta W Mg Co Ti Zr Cr)
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LMP=${LMP-../../../src/lmp_serial}
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rm -r tmp
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for ((i=0; i< ${#elements[@]}; i=$i+1))
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do
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for (( j=$i; j<${#elements[@]}; j=$j+1))
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do
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e1=${elements[${i}]}
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e2=${elements[${j}]}
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echo "e1 = ${e1} e2 = ${e2}"
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pythonfile="${e1}${e2}.eam.alloy.python"
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fortranfile="${e1}${e2}.eam.alloy.fortran"
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mkdir tmp;
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cp eamDatabase.py create_eam.py in.lmp data.lmp a.out EAM.input EAM_code tmp/
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cd tmp
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sed -i "s/@ELEM1@/${e1}/g" EAM.input
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sed -i "s/@ELEM2@/${e2}/g" EAM.input
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./a.out < EAM.input
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mv "${e1}${e2}.eam.alloy" ${fortranfile}
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python create_eam.py -n ${e1} ${e2}
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mv "${e1}${e2}.eam.alloy" ${pythonfile}
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sed -i "s/@ELEM1@/${e1}/g" in.lmp
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sed -i "s/@ELEM2@/${e2}/g" in.lmp
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sed -i "s/@PYTHONFILE@/${pythonfile}/g" in.lmp
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sed -i "s/@FORTRANFILE@/${fortranfile}/g" in.lmp
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${LMP} -i in.lmp
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cd ../
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rm -r tmp
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done
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done
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