Merge pull request brucefan1983#691 from zhyan0603/zhyan0603-GPUMD

add NSW check for AIMD simulations

tools/vasp2xyz/outcar2xyz/multipleFrames-outcars2nep-exyz.sh

@@ -34,8 +34,16 @@ converged_files=()
 non_converged_files=()
 
 for file in $(find "$read_dire" -name "OUTCAR"); do
+    NSW=$(grep "number of steps for IOM" "$file" | awk '{print $3}')
+
+    if [ "$NSW" -ne 0 ]; then
+        converged_files+=("$file")
+        continue
+    fi
+
     NELM=$(grep "NELM" "$file" | awk '{print $3}' | tr -d ';')
     actual_steps=$(grep -c "Iteration" "$file")
+
     if grep -q "aborting loop because EDIFF is reached" "$file"; then
         if [ "$actual_steps" -lt "$NELM" ]; then
             converged_files+=("$file")