exclude no converged task for cp2k fp (#486)

* Update CP2K new example and slurm-lsf-mix machine

* exclude the unconverge fp task in data set

* modify the way to count failed fp

* Update run.py

* Update run.py

Author: robinzyb

dpgen/generator/run.py

@@ -2521,20 +2521,31 @@ def post_fp_cp2k (iter_index,
     system_index.sort()
 
     cwd = os.getcwd()
+    # tcount: num of all fp tasks
+    tcount = 0
+    # icount: num of converged fp tasks
+    icount = 0
     for ss in system_index :
         sys_output = glob.glob(os.path.join(work_path, "task.%s.*/output"%ss))
         sys_output.sort()
-        for idx,oo in enumerate(sys_output) :
-            sys = dpdata.LabeledSystem(oo, fmt = 'cp2k/output')
-            if len(sys) > 0:
-                sys.check_type_map(type_map = jdata['type_map'])
-            if idx == 0:
-                all_sys = sys
+        tcount += len(sys_output)
+        all_sys = None
+        for oo in sys_output :
+            _sys = dpdata.LabeledSystem(oo, fmt = 'cp2k/output')
+            _sys.check_type_map(type_map = jdata['type_map'])
+            if all_sys is None:
+                all_sys = _sys
             else:
-                all_sys.append(sys)
-        sys_data_path = os.path.join(work_path, 'data.%s'%ss)
-        all_sys.to_deepmd_raw(sys_data_path)
-        all_sys.to_deepmd_npy(sys_data_path, set_size = len(sys_output))
+                all_sys.append(_sys)
+
+
+        icount += len(all_sys)
+        if all_sys is not None:
+            sys_data_path = os.path.join(work_path, 'data.%s'%ss)
+            all_sys.to_deepmd_raw(sys_data_path)
+            all_sys.to_deepmd_npy(sys_data_path, set_size = len(sys_output))
+    dlog.info("failed frame number: %s "%(tcount-icount))
+    dlog.info("total frame number: %s "%tcount)
 
 
 def post_fp_pwmat (iter_index,