Merge pull request brucefan1983#712 from zhyan0603/zhyan0603-GPUMD

Change keywords for NELM check
deepmodeling · Aug 22, 2024 · e1a6fd1 · e1a6fd1
2 parents ffc9242 + 9a564c1
commit e1a6fd1
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/tools/vasp2xyz/outcar2xyz/multipleFrames-outcars2nep-exyz.sh b/tools/vasp2xyz/outcar2xyz/multipleFrames-outcars2nep-exyz.sh
@@ -41,7 +41,7 @@ for file in $(find "$read_dire" -name "OUTCAR"); do
         continue
     fi
 
-    NELM=$(grep "NELM" "$file" | awk '{print $3}' | tr -d ';')
+    NELM=$(grep "of ELM steps" "$file" | awk '{print $3}' | tr -d ';')
     actual_steps=$(grep -c "Iteration" "$file")
 
     if grep -q "aborting loop because EDIFF is reached" "$file"; then