small tweaks

tools/eam_database/test/in.lmp

@@ -9,15 +9,15 @@ pair_coeff * * @FORTRANFILE@ @ELEM1@ @ELEM2@
 
 variable etot equal etotal
 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 pfor equal ${press}
 thermo_style custom pe etotal v_efor press v_pfor
 
-run 0
+run 0 post no
 
 pair_coeff * * @PYTHONFILE@ @ELEM1@ @ELEM2@
 
@@ -25,9 +25,13 @@ variable epyt equal ${etot}
 variable ppyt equal ${press}
 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 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
+

tools/eam_database/test/test.sh

@@ -1,6 +1,7 @@
 #!/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
 for ((i=0; i< ${#elements[@]}; i=$i+1))
@@ -18,14 +19,14 @@ do
         sed -i "s/@ELEM1@/${e1}/g" EAM.input
         sed -i "s/@ELEM2@/${e2}/g" 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} ${e2}
         mv "${e1}${e2}.eam.alloy" ${pythonfile}
         sed -i "s/@ELEM1@/${e1}/g" in.lmp
         sed -i "s/@ELEM2@/${e2}/g" in.lmp
         sed -i "s/@PYTHONFILE@/${pythonfile}/g" in.lmp
         sed -i "s/@FORTRANFILE@/${fortranfile}/g" in.lmp
-        lmp -i in.lmp
+        ${LMP} -i in.lmp
         cd ../
         rm -r tmp
     done