diff --git a/.gitignore b/.gitignore
index 5ed154bc1..60febdeb4 100644
--- a/.gitignore
+++ b/.gitignore
@@ -35,3 +35,5 @@ dpgen.egg-info
 */__pycache__
 *.swp
 .eggs
+.coverage
+dbconfig.json
diff --git a/README.md b/README.md
index efe8a0bfe..3ebd81725 100644
--- a/README.md
+++ b/README.md
@@ -75,12 +75,23 @@ and if everything works, it gives
 ```
 DeepModeling
 ------------
+Version: 0.5.1.dev53+gddbeee7.d20191020
+Date:    Oct-07-2019
+Path:    /home/me/miniconda3/envs/py363/lib/python3.6/site-packages/dpgen-0.5.1.dev53+gddbeee7.d20191020-py3.6.egg/dpgen
 
-Version: 0.2.0
-Path:    /home/wanghan/.local/lib/python3.6/site-packages/dpgen-0.1.0-py3.6.egg/dpgen
-Date:    Aug 13, 2019
-
-usage: dpgen [-h] {init_surf,init_bulk,run,test,db} ...
+Dependency
+------------
+     numpy     1.17.2   /home/me/miniconda3/envs/py363/lib/python3.6/site-packages/numpy
+    dpdata     0.1.10   /home/me/miniconda3/envs/py363/lib/python3.6/site-packages/dpdata-0.1.10-py3.6.egg/dpdata
+  pymatgen   2019.7.2   /home/me/miniconda3/envs/py363/lib/python3.6/site-packages/pymatgen
+     monty      2.0.4   /home/me/miniconda3/envs/py363/lib/python3.6/site-packages/monty
+       ase     3.17.0   /home/me/miniconda3/envs/py363/lib/python3.6/site-packages/ase-3.17.0-py3.6.egg/ase
+  paramiko      2.6.0   /home/me/miniconda3/envs/py363/lib/python3.6/site-packages/paramiko
+ custodian  2019.2.10   /home/me/miniconda3/envs/py363/lib/python3.6/site-packages/custodian
+
+Description
+------------
+usage: dpgen [-h] {init_surf,init_bulk,run,run/report,test,db} ...
 
 dpgen is a convenient script that uses DeepGenerator to prepare initial data,
 drive DeepMDkit and analyze results. This script works based on several sub-
@@ -88,16 +99,18 @@ commands with their own options. To see the options for the sub-commands, type
 "dpgen sub-command -h".
 
 positional arguments:
-  {init_surf,init_bulk,run,test,db}
+  {init_surf,init_bulk,run,run/report,test,db}
     init_surf           Generating initial data for surface systems.
     init_bulk           Generating initial data for bulk systems.
-    run                 Main process of Deep Generator.
+    run                 Main process of Deep Potential Generator.
+    run/report          Report the systems and the thermodynamic conditions of
+                        the labeled frames.
     test                Auto-test for Deep Potential.
-    db                  Collecting data from DP-GEN.
-
+    db                  Collecting data from Deep Generator.
 
 optional arguments:
   -h, --help            show this help message and exit
+
 ```
 
 
@@ -108,8 +121,10 @@ optional arguments:
 You may prepare initial data for bulk systems with VASP by:
 
 ```bash
-dpgen init_bulk PARAM MACHINE
+dpgen init_bulk PARAM [MACHINE]
 ```
+The MACHINE configure file is optional. If this parameter exists, then the optimization 
+tasks or MD tasks will be submitted automatically according to MACHINE.json.
 
 Basically `init_bulk` can be devided into four parts , denoted as `stages` in `PARAM`:
 1. Relax in folder `00.place_ele`
@@ -119,6 +134,8 @@ Basically `init_bulk` can be devided into four parts , denoted as `stages` in `P
 
 All stages must be **in order**. One doesn't need to run all stages. For example, you may run stage 1 and 2, generating supercells as starting point of exploration in `dpgen run`.
 
+If MACHINE is None, there should be only one stage in stages. Corresponding tasks will be generated, but user's intervention should be involved in, to manunally run the scripts.
+
 Following is an example for `PARAM`, which generates data from a typical structure hcp.
 ```json
 {
@@ -176,8 +193,10 @@ The bold notation of key (such as **Elements**) means that it's a necessary key.
 You may prepare initial data for surface systems with VASP by:
 
 ```bash
-dpgen init_surf PARAM MACHINE
+dpgen init_surf PARAM [MACHINE]
 ```
+The MACHINE configure file is optional. If this parameter exists, then the optimization
+tasks or MD tasks will be submitted automatically according to MACHINE.json.
 
 Basically `init_surf` can be devided into two parts , denoted as `stages` in `PARAM`:
 1. Build specific surface in folder `00.place_ele`
@@ -199,7 +218,7 @@ Following is an example for `PARAM`, which generates data from a typical structu
     2,
     2
   ],
-  "z_min": 9,
+  "layer_numb": 3,
   "vacuum_max": 9,
   "vacuum_resol": [
     0.5,
@@ -251,7 +270,7 @@ The bold notation of key (such as **Elements**) means that it's a necessary key.
 | **Elements** | List of String | ["Mg"] | Atom types
 |  **cell_type** | String  | "hcp" | Specifying which typical structure to be generated. **Options** include fcc, hcp, bcc, sc, diamond.
 | **latt** | Float | 4.479 | Lattice constant for single cell.
-| **z_min** | Float | 9 | Thickness of slab (Angstrom).
+| **layer_numb** | Integer | 3 | Number of equavilent layers of slab.
 | **vacuum_max** | Float | 9 | Maximal thickness of vacuum (Angstrom).
 | **vacuum_resol** | List of float | [0.5, 1 ] | Interval of thichness of vacuum. If size of `vacuum_resol` is 1, the interval is fixed to its value. If size of `vacuum_resol` is 2, the interval is `vacuum_resol[0]` before `mid_point`, otherwise `vacuum_resol[1]` after `mid_point`.
 | **millers** | List of list of Integer | [[1,0,0]] | Miller indices. 
@@ -431,6 +450,7 @@ The bold notation of key (such aas **type_map**) means that it's a necessary key
 | *#Basics*
 | **type_map** | List of string | ["H", "C"] | Atom types
 | **mass_map** | List of float |  [1, 12] | Standard atom weights.
+| **use_ele_temp** | int | 0 | Currently only support fp_style vasp. 0(default): no electron temperature. 1: eletron temperature as frame parameter. 2: electron temperature as atom parameter.
 | *#Data*
  | init_data_prefix | String | "/sharedext4/.../data/" | Prefix of initial data directories
  | ***init_data_sys*** | List of string|["CH4.POSCAR.01x01x01/.../deepmd"] |Directories of initial data. You may use either absolute or relative path here.
diff --git a/dpgen/.gitignore b/dpgen/.gitignore
new file mode 100644
index 000000000..cca703c23
--- /dev/null
+++ b/dpgen/.gitignore
@@ -0,0 +1,2 @@
+_date.py
+_version.py
diff --git a/dpgen/generator/tools/__init__.py b/dpgen/auto_test/__init__.py
similarity index 100%
rename from dpgen/generator/tools/__init__.py
rename to dpgen/auto_test/__init__.py
diff --git a/dpgen/auto_test/cmpt_00_equi.py b/dpgen/auto_test/cmpt_00_equi.py
index cc03c2ae3..a716eb0c6 100755
--- a/dpgen/auto_test/cmpt_00_equi.py
+++ b/dpgen/auto_test/cmpt_00_equi.py
@@ -47,7 +47,7 @@ def comput_lmp_nev(conf_dir, task_name, write_stable = False) :
         return None, None, None
 
 def comput_vasp_nev(jdata, conf_dir, write_stable = False) :
-    kspacing = jdata['vasp_params']['kspacing']
+    
     conf_path = re.sub('confs', global_equi_name, conf_dir)
     conf_path = os.path.abspath(conf_path)
     poscar = os.path.join(conf_path, 'POSCAR')
@@ -59,6 +59,7 @@ def comput_vasp_nev(jdata, conf_dir, write_stable = False) :
     if 'relax_incar' in jdata.keys():
         vasp_str='vasp-relax_incar'
     else:
+        kspacing = jdata['vasp_params']['kspacing']
         vasp_str='vasp-k%.2f' % kspacing
 
     ener_shift = comput_e_shift(poscar, vasp_str)
diff --git a/dpgen/auto_test/cmpt_01_eos.py b/dpgen/auto_test/cmpt_01_eos.py
index 7c73ae057..f5670c422 100755
--- a/dpgen/auto_test/cmpt_01_eos.py
+++ b/dpgen/auto_test/cmpt_01_eos.py
@@ -1,22 +1,31 @@
 #!/usr/bin/env python3
 
 import os, glob, argparse, json, re
+import dpgen.auto_test.lib.util as util
 import dpgen.auto_test.lib.lammps as lammps
 import dpgen.auto_test.lib.vasp as vasp
 
 global_task_name = '01.eos'
 
-def comput_lmp_eos(conf_dir, task_name) :
+def comput_lmp_eos(jdata,conf_dir, task_name) :
     conf_path = re.sub('confs', global_task_name, conf_dir)
     conf_path = os.path.abspath(conf_path)
     conf_path = os.path.join(conf_path, task_name)
     vol_paths = glob.glob(os.path.join(conf_path, 'vol-*'))
     vol_paths.sort()
+    result = os.path.join(conf_path,'result')
     print('Vpa(A^3)\tEpA(eV)')
-    for ii in vol_paths :
-        log_lammps = os.path.join(ii, 'log.lammps')
-        natoms, epa, vpa = lammps.get_nev(log_lammps)
-        print(vpa, epa)
+    with open(result,'w') as fp:
+        fp.write('conf_dir:%s\n VpA(A^3)  EpA(eV)\n'% (conf_dir))
+        for ii in vol_paths :
+            log_lammps = os.path.join(ii, 'log.lammps')
+            natoms, epa, vpa = lammps.get_nev(log_lammps)
+            print(vpa, epa)
+            fp.write('%7.3f  %8.4f \n' % (vpa,epa))
+    fp.close()
+    if 'upload_username' in jdata.keys() and task_name =='deepmd':
+        upload_username=jdata['upload_username']
+        util.insert_data('eos','deepmd',upload_username,result)
 
 def comput_vasp_eos(jdata, conf_dir) :
     conf_path = re.sub('confs', global_task_name, conf_dir)
@@ -30,17 +39,25 @@ def comput_vasp_eos(jdata, conf_dir) :
     task_path = os.path.join(conf_path, vasp_str)
     vol_paths = glob.glob(os.path.join(task_path, 'vol-*'))
     vol_paths.sort()
+    result = os.path.join(task_path,'result')
     print('Vpa(A^3)\tEpA(eV)')
-    for ii in vol_paths :
-        outcar = os.path.join(ii, 'OUTCAR')
-        natoms, epa, vpa = vasp.get_nev(outcar)
-        print(vpa, epa)
+    with open(result,'w') as fp:
+        fp.write('conf_dir:%s\n VpA(A^3)  EpA(eV)\n'% (conf_dir))
+        for ii in vol_paths :
+            outcar = os.path.join(ii, 'OUTCAR')
+            natoms, epa, vpa = vasp.get_nev(outcar)
+            print(vpa, epa)
+            fp.write('%7.3f  %8.4f \n' % (vpa,epa))
+    fp.close()
+    if 'upload_username' in jdata.keys():
+        upload_username=jdata['upload_username']
+        util.insert_data('eos','vasp',upload_username,result)
 
 def _main():
     parser = argparse.ArgumentParser(
         description="cmpt 01.eos")
     parser.add_argument('TASK', type=str,
-                        choices = ['vasp', 'deepmd', 'meam'], 
+                        choices = ['vasp', 'deepmd', 'meam'],
                         help='the task of generation, vasp or lammps')
     parser.add_argument('PARAM', type=str,
                         help='json parameter file')
@@ -52,14 +69,13 @@ def _main():
         jdata = json.load (fp)
 
     if args.TASK == 'vasp':
-        comput_vasp_eos(jdata, args.CONF)               
+        comput_vasp_eos(jdata, args.CONF)
     elif args.TASK == 'deepmd' :
-        comput_lmp_eos(args.CONF, args.TASK)
+        comput_lmp_eos(jdata,args.CONF, args.TASK)
     elif args.TASK == 'meam' :
-        comput_lmp_eos(args.CONF, args.TASK)
+        comput_lmp_eos(jdata,args.CONF, args.TASK)
     else :
         raise RuntimeError("unknow task ", args.TASK)
 
 if __name__ == '__main__' :
     _main()
-    
diff --git a/dpgen/auto_test/cmpt_02_elastic.py b/dpgen/auto_test/cmpt_02_elastic.py
index e1a93cf3f..fc3480110 100755
--- a/dpgen/auto_test/cmpt_02_elastic.py
+++ b/dpgen/auto_test/cmpt_02_elastic.py
@@ -5,6 +5,7 @@
 import numpy as np
 import dpgen.auto_test.lib.vasp as vasp
 import dpgen.auto_test.lib.lammps as lammps
+import dpgen.auto_test.lib.util as util
 from pymatgen.analysis.elasticity.elastic import ElasticTensor
 from pymatgen.analysis.elasticity.strain import Strain
 from pymatgen.analysis.elasticity.stress import Stress
@@ -12,7 +13,25 @@
 global_equi_name = '00.equi'
 global_task_name = '02.elastic'
 
-def print_et (et): 
+def result_et(et,conf_dir,result):
+    with open(result,'w') as fp:
+        fp.write('conf_dir:%s\n'% (conf_dir))
+        for ii in range(6) :
+            for jj in range(6) :
+                fp.write ("%7.2f " % (et.voigt[ii][jj] / 1e4))
+            fp.write('\n')
+        BV = et.k_voigt / 1e4
+        GV = et.g_voigt / 1e4
+        EV = 9*BV*GV/(3*BV+GV)
+        uV = 0.5*(3*BV-2*GV)/(3*BV+GV)
+        fp.write("# Bulk   Modulus BV = %.2f GPa\n" % (BV))
+        fp.write("# Shear  Modulus GV = %.2f GPa\n" % (GV))
+        fp.write("# Youngs Modulus EV = %.2f GPa\n" % (EV))
+        fp.write("# Poission Ratio uV = %.2f \n" % (uV))
+    fp.close()
+
+
+def print_et (et):
     for ii in range(6) :
         for jj in range(6) :
             sys.stdout.write ("%7.2f " % (et.voigt[ii][jj] / 1e4))
@@ -27,17 +46,15 @@ def print_et (et):
     print("# Poission Ratio uV = %.2f " % (uV))
 
 def cmpt_vasp(jdata, conf_dir) :
-    fp_params = jdata['vasp_params']
-    kspacing = fp_params['kspacing']
-    kgamma = fp_params['kgamma']
-
     conf_path = os.path.abspath(conf_dir)
     conf_poscar = os.path.join(conf_path, 'POSCAR')
     task_path = re.sub('confs', global_task_name, conf_path)
     if 'relax_incar' in jdata.keys():
         vasp_str='vasp-relax_incar'
     else:
-        vasp_str='vasp-k%.2f' % kspacing 
+        fp_params = jdata['vasp_params']
+        kspacing = fp_params['kspacing']
+        vasp_str='vasp-k%.2f' % kspacing
     task_path = os.path.join(task_path, vasp_str)
 
     equi_stress = Stress(np.loadtxt(os.path.join(task_path, 'equi.stress.out')))
@@ -55,14 +72,16 @@ def cmpt_vasp(jdata, conf_dir) :
     et = ElasticTensor.from_independent_strains(lst_strain, lst_stress, eq_stress = equi_stress, vasp = False)
     # et = ElasticTensor.from_independent_strains(lst_strain, lst_stress, eq_stress = None)
     # bar to GPa
-    # et = -et / 1e4 
+    # et = -et / 1e4
     print_et(et)
+    result = os.path.join(task_path,'result')
+    result_et(et,conf_dir,result)
+    if 'upload_username' in jdata.keys():
+        upload_username=jdata['upload_username']
+        util.insert_data('elastic','vasp',upload_username,result)
 
-def cmpt_deepmd_lammps(jdata, conf_dir, task_name) :
-    deepmd_model_dir = jdata['deepmd_model_dir']
-    deepmd_type_map = jdata['deepmd_type_map']
-    ntypes = len(deepmd_type_map)    
 
+def cmpt_deepmd_lammps(jdata, conf_dir, task_name) :
     conf_path = os.path.abspath(conf_dir)
     conf_poscar = os.path.join(conf_path, 'POSCAR')
     task_path = re.sub('confs', global_task_name, conf_path)
@@ -82,8 +101,15 @@ def cmpt_deepmd_lammps(jdata, conf_dir, task_name) :
     et = ElasticTensor.from_independent_strains(lst_strain, lst_stress, eq_stress = equi_stress, vasp = False)
     # et = ElasticTensor.from_independent_strains(lst_strain, lst_stress, eq_stress = None)
     # bar to GPa
-    # et = -et / 1e4 
+    # et = -et / 1e4
     print_et(et)
+    result = os.path.join(task_path,'result')
+    result_et(et,conf_dir,task_path)
+    if 'upload_username' in jdata.keys() and task_name=='deepmd':
+        upload_username=jdata['upload_username']
+        util.insert_data('elastic','deepmd',upload_username,result)
+
+
 
 def _main() :
     parser = argparse.ArgumentParser(
@@ -101,15 +127,13 @@ def _main() :
 
     print('# generate %s task with conf %s' % (args.TASK, args.CONF))
     if args.TASK == 'vasp':
-        cmpt_vasp(jdata, args.CONF)               
+        cmpt_vasp(jdata, args.CONF)
     elif args.TASK == 'deepmd' :
         cmpt_deepmd_lammps(jdata, args.CONF, args.TASK)
     elif args.TASK == 'meam' :
         cmpt_deepmd_lammps(jdata, args.CONF, args.TASK)
     else :
         raise RuntimeError("unknow task ", args.TASK)
-    
+
 if __name__ == '__main__' :
     _main()
-
-    
diff --git a/dpgen/auto_test/cmpt_03_vacancy.py b/dpgen/auto_test/cmpt_03_vacancy.py
index e6fc93520..0c3c201e5 100755
--- a/dpgen/auto_test/cmpt_03_vacancy.py
+++ b/dpgen/auto_test/cmpt_03_vacancy.py
@@ -26,8 +26,6 @@ def comput_e_shift(poscar, task_name) :
     return ener_shift 
 
 def cmpt_vasp(jdata, conf_dir, supercell) :
-    fp_params = jdata['vasp_params']
-    kspacing = fp_params['kspacing']
 
     if 'relax_incar' in jdata.keys():
         vasp_str='vasp-relax_incar'
diff --git a/dpgen/auto_test/cmpt_04_interstitial.py b/dpgen/auto_test/cmpt_04_interstitial.py
index b6a39c4af..c87ef741e 100755
--- a/dpgen/auto_test/cmpt_04_interstitial.py
+++ b/dpgen/auto_test/cmpt_04_interstitial.py
@@ -17,8 +17,6 @@ def cmpt_vasp(jdata, conf_dir, supercell, insert_ele) :
         _cmpt_vasp(jdata, conf_dir, supercell, ii)
 
 def _cmpt_vasp(jdata, conf_dir, supercell, insert_ele) :
-    fp_params = jdata['vasp_params']
-    kspacing = fp_params['kspacing']
 
     if 'relax_incar' in jdata.keys():
         vasp_str='vasp-relax_incar'
@@ -56,12 +54,10 @@ def cmpt_deepmd_reprod_traj(jdata, conf_dir, supercell, insert_ele, task_name) :
         _cmpt_deepmd_reprod_traj(jdata, conf_dir, supercell, ii, task_name)
 
 def _cmpt_deepmd_reprod_traj(jdata, conf_dir, supercell, insert_ele, task_name) :
-    fp_params = jdata['vasp_params']
-    kspacing = fp_params['kspacing']
-
     if 'relax_incar' in jdata.keys():
         vasp_str='vasp-relax_incar'
     else:
+        kspacing = jdata['vasp_params']['kspacing']
         vasp_str='vasp-k%.2f' % kspacing
 
     conf_path = os.path.abspath(conf_dir)
diff --git a/dpgen/auto_test/cmpt_05_surf.py b/dpgen/auto_test/cmpt_05_surf.py
index 672095c45..2cb1e40f2 100755
--- a/dpgen/auto_test/cmpt_05_surf.py
+++ b/dpgen/auto_test/cmpt_05_surf.py
@@ -3,22 +3,19 @@
 import os, re, argparse, filecmp, json, glob, sys
 import subprocess as sp
 import numpy as np
+import dpgen.auto_test.lib.util as util
 import dpgen.auto_test.lib.vasp as vasp
 import dpgen.auto_test.lib.lammps as lammps
-from pymatgen.analysis.elasticity.elastic import ElasticTensor
-from pymatgen.analysis.elasticity.strain import Strain
-from pymatgen.analysis.elasticity.stress import Stress
 
 global_equi_name = '00.equi'
 global_task_name = '05.surf'
 
 def cmpt_vasp(jdata, conf_dir, static = False) :
-    fp_params = jdata['vasp_params']
-    kspacing = fp_params['kspacing']
 
     if 'relax_incar' in jdata.keys():
         vasp_str='vasp-relax_incar'
-    else: 
+    else:
+        kspacing = jdata['vasp_params']['kspacing']
         vasp_str='vasp-k%.2f' % (kspacing)
 
     equi_path = re.sub('confs', global_equi_name, conf_dir)
@@ -30,6 +27,7 @@ def cmpt_vasp(jdata, conf_dir, static = False) :
         if 'scf_incar' in jdata.keys():
             vasp_static_str='vasp-static-scf_incar'
         else:
+            kspacing = jdata['vasp_params']['kspacing']
             vasp_static_str='vasp-static-k%.2f' % (kspacing)
         task_path = os.path.join(task_path, vasp_static_str)
     else :
@@ -44,18 +42,28 @@ def cmpt_vasp(jdata, conf_dir, static = False) :
     if len(struct_path_list) == 0:
         print("# cannot find results for conf %s" % (conf_dir))
     sys.stdout.write ("Miller_Indices: \tSurf_E(J/m^2) EpA(eV) equi_EpA(eV)\n")
-    for ii in struct_path_list :
-        structure_dir = os.path.basename(ii)
-        outcar = os.path.join(ii, 'OUTCAR')
-        natoms, epa, vpa = vasp.get_nev(outcar)
-        if static :
-            e0 = np.array(vasp.get_energies(outcar)) / natoms
-            epa = e0[0]
-        boxes = vasp.get_boxes(outcar)
-        AA = np.linalg.norm(np.cross(boxes[0][0], boxes[0][1]))
-        Cf = 1.60217657e-16 / (1e-20 * 2) * 0.001
-        evac = (epa * natoms - equi_epa * natoms) / AA * Cf
-        sys.stdout.write ("%s:\t %7.3f   %8.3f %8.3f\n" % (structure_dir, evac, epa, equi_epa))
+
+    result = os.path.join(task_path,'result')
+    with open(result,'w') as fp:
+        fp.write('conf_dir:%s\n'% (conf_dir))
+        fp.write("Miller_Indices: \tSurf_E(J/m^2) EpA(eV) equi_EpA(eV)\n")
+        for ii in struct_path_list :
+            structure_dir = os.path.basename(ii)
+            outcar = os.path.join(ii, 'OUTCAR')
+            natoms, epa, vpa = vasp.get_nev(outcar)
+            if static :
+                e0 = np.array(vasp.get_energies(outcar)) / natoms
+                epa = e0[0]
+            boxes = vasp.get_boxes(outcar)
+            AA = np.linalg.norm(np.cross(boxes[0][0], boxes[0][1]))
+            Cf = 1.60217657e-16 / (1e-20 * 2) * 0.001
+            evac = (epa * natoms - equi_epa * natoms) / AA * Cf
+            sys.stdout.write ("%s:\t %7.3f   %8.3f %8.3f\n" % (structure_dir, evac, epa, equi_epa))
+            fp.write("%s:\t %7.3f   %8.3f %8.3f\n" % (structure_dir, evac, epa, equi_epa))
+    fp.close()
+    if 'upload_username' in jdata.keys():
+        upload_username=jdata['upload_username']
+        util.insert_data('surf','vasp',upload_username,result)
 
 def cmpt_deepmd_lammps(jdata, conf_dir, task_name, static = False) :
     equi_path = re.sub('confs', global_equi_name, conf_dir)
@@ -74,14 +82,23 @@ def cmpt_deepmd_lammps(jdata, conf_dir, task_name, static = False) :
     if len(struct_path_list) == 0:
         print("# cannot find results for conf %s" % (conf_dir))
     sys.stdout.write ("Miller_Indices: \tSurf_E(J/m^2) EpA(eV) equi_EpA(eV)\n")
-    for ii in struct_path_list :
-        structure_dir = os.path.basename(ii)
-        lmp_log = os.path.join(ii, 'log.lammps')
-        natoms, epa, vpa = lammps.get_nev(lmp_log)
-        AA = lammps.get_base_area(lmp_log)
-        Cf = 1.60217657e-16 / (1e-20 * 2) * 0.001
-        evac = (epa * natoms - equi_epa * natoms) / AA * Cf 
-        sys.stdout.write ("%s: \t%7.3f    %8.3f %8.3f\n" % (structure_dir, evac, epa, equi_epa))
+    result = os.path.join(task_path,'result')
+    with open(result,'w') as fp:
+        fp.write('conf_dir:%s\n'% (conf_dir))
+        fp.write("Miller_Indices: \tSurf_E(J/m^2) EpA(eV) equi_EpA(eV)\n")
+        for ii in struct_path_list :
+            structure_dir = os.path.basename(ii)
+            lmp_log = os.path.join(ii, 'log.lammps')
+            natoms, epa, vpa = lammps.get_nev(lmp_log)
+            AA = lammps.get_base_area(lmp_log)
+            Cf = 1.60217657e-16 / (1e-20 * 2) * 0.001
+            evac = (epa * natoms - equi_epa * natoms) / AA * Cf
+            sys.stdout.write ("%s: \t%7.3f    %8.3f %8.3f\n" % (structure_dir, evac, epa, equi_epa))
+            fp.write("%s:\t %7.3f   %8.3f %8.3f\n" % (structure_dir, evac, epa, equi_epa))
+    fp.close()
+    if 'upload_username' in jdata.keys() and task_name=='deepm':
+        upload_username=jdata['upload_username']
+        util.insert_data('surf','deepmd',upload_username,result)
 
 def _main() :
     parser = argparse.ArgumentParser(
@@ -99,9 +116,9 @@ def _main() :
 
     print('# generate %s task with conf %s' % (args.TASK, args.CONF))
     if args.TASK == 'vasp':
-        cmpt_vasp(jdata, args.CONF)               
+        cmpt_vasp(jdata, args.CONF)
     elif args.TASK == 'vasp-static':
-        cmpt_vasp(jdata, args.CONF, static = True)               
+        cmpt_vasp(jdata, args.CONF, static = True)
     elif args.TASK == 'deepmd' :
         cmpt_deepmd_lammps(jdata, args.CONF, args.TASK)
     elif args.TASK == 'deepmd-static' :
@@ -112,8 +129,6 @@ def _main() :
         cmpt_deepmd_lammps(jdata, args.CONF, args.TASK, static = True)
     else :
         raise RuntimeError("unknow task ", args.TASK)
-    
+
 if __name__ == '__main__' :
     _main()
-
-    
diff --git a/dpgen/auto_test/cmpt_06_phonon.py b/dpgen/auto_test/cmpt_06_phonon.py
index 92395bb8e..cefa615fe 100644
--- a/dpgen/auto_test/cmpt_06_phonon.py
+++ b/dpgen/auto_test/cmpt_06_phonon.py
@@ -74,17 +74,12 @@ def cmpt_vasp(jdata, conf_dir) :
 
     
     
-def cmpt_deepmd_lammps(jdata, conf_dir) :
-    deepmd_model_dir = jdata['deepmd_model_dir']
-    deepmd_type_map = jdata['deepmd_type_map']
-    ntypes = len(deepmd_type_map)    
-    deepmd_model_dir = os.path.abspath(deepmd_model_dir)
-    deepmd_models = glob.glob(os.path.join(deepmd_model_dir, '*pb'))
+def cmpt_lammps(jdata, conf_dir, task_type) :
     supercell_matrix=jdata['supercell_matrix']
 
     conf_path = os.path.abspath(conf_dir)
     task_path = re.sub('confs', global_task_name, conf_path)
-    task_path = os.path.join(task_path, 'deepmd')
+    task_path = os.path.join(task_path, task_type)
     task_poscar = os.path.join(task_path, 'POSCAR')
 
     os.chdir(task_path)
@@ -112,10 +107,8 @@ def _main() :
 #    print('generate %s task with conf %s' % (args.TASK, args.CONF))
     if args.TASK == 'vasp':
         cmpt_vasp(jdata, args.CONF)               
-    elif args.TASK == 'deepmd' :
-        cmpt_deepmd_lammps(jdata, args.CONF)
-    elif args.TASK == 'meam' :
-        cmpt_meam_lammps(jdata, args.CONF)
+    elif args.TASK == 'deepmd' or args.TASK =='meam' :
+        cmpt_lammps(jdata, args.CONF,args.TASK)
     else :
         raise RuntimeError("unknow task ", args.TASK)
     
diff --git a/dpgen/auto_test/cmpt_08_dislocation.py b/dpgen/auto_test/cmpt_08_dislocation.py
deleted file mode 100644
index 175c1fd07..000000000
--- a/dpgen/auto_test/cmpt_08_dislocation.py
+++ /dev/null
@@ -1,117 +0,0 @@
-#!/usr/bin/env python3
-
-import os, re, argparse, filecmp, json, glob, sys
-import subprocess as sp
-import numpy as np
-import dpgen.auto_test.lib.vasp as vasp
-import dpgen.auto_test.lib.lammps as lammps
-
-
-global_equi_name = '00.equi'
-global_task_name = '08.dislocation'
-
-def comput_e_shift(poscar, task_name) :
-    a_types = vasp.get_poscar_types(poscar)
-    a_natoms = vasp.get_poscar_natoms(poscar)
-    ener_shift = 0
-    if not os.path.isdir('stables') :
-        raise RuntimeError('no dir "stable". Stable energy and volume of components should be computed before calculating formation energy of an alloy')
-    for ii in range(len(a_types)) :
-        ref_e_file = a_types[ii] + '.' + task_name + '.e'
-        ref_e_file = os.path.join('stables', ref_e_file)
-        ener = float(open(ref_e_file).read())
-        ener_shift += a_natoms[ii] * ener
-    return ener_shift 
-
-def cmpt_vasp(jdata, conf_dir, supercell) :
-    fp_params = jdata['vasp_params']
-    kspacing = fp_params['kspacing']
-
-    equi_path = re.sub('confs', global_equi_name, conf_dir)
-    equi_path = os.path.join(equi_path, 'vasp-k%.2f' % kspacing)
-    equi_path = os.path.abspath(equi_path)
-    equi_outcar = os.path.join(equi_path, 'OUTCAR')
-    task_path = re.sub('confs', global_task_name, conf_dir)    
-    task_path = os.path.join(task_path, 'vasp-k%.2f' % kspacing)
-    task_path = os.path.abspath(task_path)
-    print("# ", task_path)
-
-    equi_natoms, equi_epa, equi_vpa = vasp.get_nev(equi_outcar)
-
-    copy_str = "%sx%sx%s" % (supercell[0], supercell[1], supercell[2])
-    struct_path_widecard = os.path.join(task_path, 'struct-%s-*' % (copy_str))
-    struct_path_list = glob.glob(struct_path_widecard)
-    struct_path_list.sort()
-    if len(struct_path_list) == 0:
-        print("# cannot find results for conf %s supercell %s" % (conf_dir, supercell))
-    sys.stdout.write ("Structure: \tVac_E(eV)  E(eV) equi_E(eV)\n")
-    for ii in struct_path_list :
-        struct_poscar = os.path.join(ii, 'POSCAR')
-        energy_shift = comput_e_shift(struct_poscar, 'vasp-k%.2f' % kspacing)
-        structure_dir = os.path.basename(ii)
-        outcar = os.path.join(ii, 'OUTCAR')
-        natoms, epa, vpa = vasp.get_nev(outcar)
-        evac = epa * natoms - equi_epa * natoms
-        sys.stdout.write ("%s: %7.3f  %7.3f %7.3f \n" % (structure_dir, evac, epa * natoms, equi_epa*natoms))
-        # evac = epa * natoms - energy_shift
-        # sys.stdout.write ("%s: %7.3f  %7.3f %7.3f \n" % (structure_dir, evac, epa * natoms, energy_shift))
-        # sys.stdout.write ("%s: %7.3f \n" % (structure_dir, evac))    
-
-def cmpt_lammps(jdata, conf_dir, supercell, task_name) :
-    equi_path = re.sub('confs', global_equi_name, conf_dir)
-    equi_path = os.path.join(equi_path, task_name)
-    equi_path = os.path.abspath(equi_path)
-    equi_log = os.path.join(equi_path, 'log.lammps')
-    task_path = re.sub('confs', global_task_name, conf_dir)
-    task_path = os.path.join(task_path, task_name)
-    task_path = os.path.abspath(task_path)
-    print("# ", task_path)
-
-    equi_natoms, equi_epa, equi_vpa = lammps.get_nev(equi_log)
-
-    copy_str = "%sx%sx%s" % (supercell[0], supercell[1], supercell[2])
-    struct_path_widecard = os.path.join(task_path, 'struct-%s-*' % (copy_str))
-    struct_path_list = glob.glob(struct_path_widecard)
-    struct_path_list.sort()
-    if len(struct_path_list) == 0:
-        print("# cannot find results for conf %s supercell %s" % (conf_dir, supercell))
-    sys.stdout.write ("Structure: \tVac_E(eV)  E(eV) equi_E(eV)\n")
-    for ii in struct_path_list :
-        struct_poscar = os.path.join(ii, 'POSCAR')
-        energy_shift = comput_e_shift(struct_poscar, task_name)
-        structure_dir = os.path.basename(ii)
-        lmp_log = os.path.join(ii, 'log.lammps')
-        natoms, epa, vpa = lammps.get_nev(lmp_log)
-        evac = epa * natoms - equi_epa * natoms
-        sys.stdout.write ("%s: %7.3f  %7.3f %7.3f \n" % (structure_dir, evac, epa * natoms, equi_epa * natoms))
-        # evac = epa * natoms - energy_shift
-        # sys.stdout.write ("%s: %7.3f  %7.3f %7.3f \n" % (structure_dir, evac, epa * natoms, energy_shift))
-        # sys.stdout.write ("%s: %7.3f\n" % (structure_dir, evac))
-
-def _main() :
-    parser = argparse.ArgumentParser(
-        description="cmpt 08.dislocation")
-    parser.add_argument('TASK', type=str,
-                        help='the task of generation, vasp or lammps')
-    parser.add_argument('PARAM', type=str,
-                        help='json parameter file')
-    parser.add_argument('CONF', type=str,
-                        help='the path to conf')
-    parser.add_argument('COPY', type=int, nargs = 3,
-                        help='the path to conf')
-    args = parser.parse_args()
-
-    with open (args.PARAM, 'r') as fp :
-        jdata = json.load (fp)
-
-#    print('# generate %s task with conf %s' % (args.TASK, args.CONF))
-    if args.TASK == 'vasp':
-        cmpt_vasp(jdata, args.CONF, args.COPY)               
-    elif args.TASK == 'deepmd' or args.TASK =='meam' :
-        cmpt_lammps(jdata, args.CONF, args.COPY, args.TASK)
-    else :
-        raise RuntimeError("unknow task ", args.TASK)
-    
-if __name__ == '__main__' :
-    _main()
-
diff --git a/dpgen/auto_test/commands b/dpgen/auto_test/commands
deleted file mode 100644
index 5a057a1a6..000000000
--- a/dpgen/auto_test/commands
+++ /dev/null
@@ -1,164 +0,0 @@
-#!/bin/bash
-
-##############################
-# 00
-##############################
-# gen 00 equi
-for ii in confs/*/mp* confs/*/std*; do ./gen_00_equi.py deepmd param.json $ii; done
-
-# run 00 equi
-cwd=`pwd`; 
-for ii in 00.equi/*/std*/deepmd 00.equi/*/mp*/deepmd; do cd $ii; pwd; lmp_mpi_010 -i lammps.in; cd $cwd; done
-
-# result of 00, print with k0.16
-out=results/00.al.k0.16.out;   rm -f $out; for ii in 00.equi/Al/*;   do ./cmpt_00_equi.py param-k0.16.json $ii >> $out; done
-out=results/00.mg.k0.16.out;   rm -f $out; for ii in 00.equi/Mg/*;   do ./cmpt_00_equi.py param-k0.16.json $ii >> $out; done
-out=results/00.mgal.k0.16.out; rm -f $out; for ii in 00.equi/MgAl/*; do ./cmpt_00_equi.py param-k0.16.json $ii >> $out; done
-
-# result of 00, print with k0.08
-out=results/00.al.k0.08.out;   rm -f $out; for ii in 00.equi/Al/*;   do ./cmpt_00_equi.py param.json $ii >> $out; done
-out=results/00.mg.k0.08.out;   rm -f $out; for ii in 00.equi/Mg/*;   do ./cmpt_00_equi.py param.json $ii >> $out; done
-
-# record stable info for Al and Mg
-test ! -d stables && mkdir stables
-out=results/00.al.k0.08.out
-grep 'std-fcc' $out | grep -v 'std-fcc1' | awk '{print $2}' > stables/Al.vasp-k0.08.e
-grep 'std-fcc' $out | grep -v 'std-fcc1' | awk '{print $5}' > stables/Al.vasp-k0.08.v
-grep 'std-fcc' $out | grep -v 'std-fcc1' | awk '{print $3}' > stables/Al.deepmd.e
-grep 'std-fcc' $out | grep -v 'std-fcc1' | awk '{print $6}' > stables/Al.deepmd.v
-grep 'std-fcc' $out | grep -v 'std-fcc1' | awk '{print $4}' > stables/Al.meam.e
-grep 'std-fcc' $out | grep -v 'std-fcc1' | awk '{print $7}' > stables/Al.meam.v
-out=results/00.mg.k0.08.out
-grep 'std-hcp' $out | awk '{print $2}' > stables/Mg.vasp-k0.08.e
-grep 'std-hcp' $out | awk '{print $5}' > stables/Mg.vasp-k0.08.v
-grep 'std-hcp' $out | awk '{print $3}' > stables/Mg.deepmd.e
-grep 'std-hcp' $out | awk '{print $6}' > stables/Mg.deepmd.v
-grep 'std-hcp' $out | awk '{print $4}' > stables/Mg.meam.e
-grep 'std-hcp' $out | awk '{print $7}' > stables/Mg.meam.v
-
-# result of 00, print with k0.08
-out=results/00.mgal.k0.08.out; rm -f $out; for ii in 00.equi/MgAl/*; do ./cmpt_00_equi.py param.json $ii >> $out; done
-
-
-##############################
-# 01
-##############################
-# 01 lammps
-# gen 01
-for ii in confs/*/std*; do ./gen_01_eos.py --fix-shape deepmd param.json $ii; done
-
-# run 01
-cwd=`pwd`; 
-for ii in 01.eos/*/std*/deepmd/vol*; do cd $ii; pwd; lmp_mpi_010 -i lammps.in; cd $cwd; done
-
-# 01 vasp
-for ii in fcc hcp bcc diamond dhcp sc; do out=results/01.al.$ii.vasp.k0.08.out; rm -f $out; ./cmpt_01_eos.py vasp param.json 01.eos/Al/std-$ii > $out; done
-for ii in fcc hcp bcc diamond dhcp sc; do out=results/01.mg.$ii.vasp.k0.08.out; rm -f $out; ./cmpt_01_eos.py vasp param.json 01.eos/Mg/std-$ii > $out; done
-for ii in fcc hcp bcc diamond dhcp sc; do out=results/01.al.$ii.vasp.k0.16.out; rm -f $out; ./cmpt_01_eos.py vasp param-k0.16.json 01.eos/Al/std-$ii > $out; done
-for ii in fcc hcp bcc diamond dhcp sc; do out=results/01.mg.$ii.vasp.k0.16.out; rm -f $out; ./cmpt_01_eos.py vasp param-k0.16.json 01.eos/Mg/std-$ii > $out; done
-# cmpt 01 deepmd
-for ii in fcc hcp bcc diamond dhcp sc; do out=results/01.al.$ii.deepmd.out; rm -f $out; ./cmpt_01_eos.py deepmd param.json 01.eos/Al/std-$ii > $out; done
-for ii in fcc hcp bcc diamond dhcp sc; do out=results/01.mg.$ii.deepmd.out; rm -f $out; ./cmpt_01_eos.py deepmd param.json 01.eos/Mg/std-$ii > $out; done
-# cmpt 01 meam
-for ii in fcc hcp bcc diamond dhcp sc; do out=results/01.al.$ii.meam.out; rm -f $out; ./cmpt_01_eos.py meam param.json 01.eos/Al/std-$ii > $out; done
-for ii in fcc hcp bcc diamond dhcp sc; do out=results/01.mg.$ii.meam.out; rm -f $out; ./cmpt_01_eos.py meam param.json 01.eos/Mg/std-$ii > $out; done
-
-##############################
-# 02
-##############################
-# gen 02
-for ii in confs/*/std* confs/*/mp*; do ./gen_02_elastic.py deepmd param.json $ii; done
-
-# run 02
-cwd=`pwd`; 
-for ii in 02.elastic/*/std*/deepmd/dfm* 02.elastic/*/mp*/deepmd/dfm*; do cd $ii; pwd; lmp_mpi_010 -i lammps.in; cd $cwd; done
-
-# cmpt 02
-out=results/02.mgal.k0.08.out; rm -f $out; for ii in confs/MgAl/mp*; do deepmd=`./cmpt_02_elastic.py deepmd param-k0.08.json $ii | grep -v \# | tr '\n' ' '`; vasp=`./cmpt_02_elastic.py vasp param-k0.08.json $ii | grep -v \# | tr '\n' ' '`; echo $ii $vasp $deepmd >> $out; echo $ii; done
-out=results/02.mgal.k0.16.out; rm -f $out; for ii in confs/MgAl/mp*; do deepmd=`./cmpt_02_elastic.py deepmd param-k0.16.json $ii | grep -v \# | tr '\n' ' '`; vasp=`./cmpt_02_elastic.py vasp param-k0.16.json $ii | grep -v \# | tr '\n' ' '`; echo $ii $vasp $deepmd >> $out; echo $ii; done
-out=results/02.al.out;         rm -f $out; for ii in confs/Al/std* confs/Al/mp*; do deepmd=`./cmpt_02_elastic.py deepmd param.json $ii | grep -v \# | tr '\n' ' '`; vasp=`./cmpt_02_elastic.py vasp param.json $ii | grep -v \# | tr '\n' ' '`; echo $ii $vasp $deepmd >> $out; echo $ii; done
-out=results/02.mg.out;         rm -f $out; for ii in confs/Mg/std* confs/Mg/mp*; do deepmd=`./cmpt_02_elastic.py deepmd param.json $ii | grep -v \# | tr '\n' ' '`; vasp=`./cmpt_02_elastic.py vasp param.json $ii | grep -v \# | tr '\n' ' '`; echo $ii $vasp $deepmd >> $out; echo $ii; done
-
-out=results/02.mgal.meam.k0.08.out; rm -f $out; for ii in confs/MgAl/mp*; do deepmd=`./cmpt_02_elastic.py meam param-k0.08.json $ii | grep -v \# | tr '\n' ' '`; vasp=`./cmpt_02_elastic.py vasp param-k0.08.json $ii | grep -v \# | tr '\n' ' '`; echo $ii $vasp $deepmd >> $out; echo $ii; done
-
-out=results/02.mgal.compk.out; rm -f $out; for ii in confs/MgAl/mp*; do lammps=`./cmpt_02_elastic.py vasp param-k0.16.json $ii | grep -v \# | tr '\n' ' '`; vasp=`./cmpt_02_elastic.py vasp param-k0.08.json $ii | grep -v \# | tr '\n' ' '`; echo $ii $vasp $lammps >> $out; echo $ii; done
-out=results/02.al.compk.out; rm -f $out; for ii in confs/Al/std* confs/Al/mp*; do lammps=`./cmpt_02_elastic.py vasp param-k0.16.json $ii | grep -v \# | tr '\n' ' '`; vasp=`./cmpt_02_elastic.py vasp param-k0.08.json $ii | grep -v \# | tr '\n' ' '`; echo $ii $vasp $lammps >> $out; echo $ii; done
-out=results/02.mg.compk.out; rm -f $out; for ii in confs/Mg/std* confs/Mg/mp*; do lammps=`./cmpt_02_elastic.py vasp param-k0.16.json $ii | grep -v \# | tr '\n' ' '`; vasp=`./cmpt_02_elastic.py vasp param-k0.08.json $ii | grep -v \# | tr '\n' ' '`; echo $ii $vasp $lammps >> $out; echo $ii; done
-
-out=results/02.mgal.mods.k0.08.out; rm -f $out; for ii in confs/MgAl/mp*; do deepmd=`./cmpt_02_elastic.py deepmd param-k0.08.json $ii | grep \# | grep = | cut -d = -f 2 | tr '\n' ' ' | sed 's/GPa//g'`; vasp=`./cmpt_02_elastic.py vasp param-k0.08.json $ii | grep \# | grep = | cut -d = -f 2 | tr '\n' ' ' | sed 's/GPa//g'`; meam=`./cmpt_02_elastic.py meam param-k0.08.json $ii | grep \# | grep = | cut -d = -f 2 | tr '\n' ' ' | sed 's/GPa//g'`; echo $ii $vasp $deepmd $meam >> $out; echo $ii; done
-
-
-
-##############################
-# 03
-##############################
-# gen 03
-for ii in confs/*/std* confs/*/mp*; do ./gen_03_vacancy.py deepmd param.json $ii `cat $ii/supercell.dfct`; done
-
-# run 03
-cwd=`pwd`; 
-for ii in 03.vacancy/*/std*/deepmd/struct* 03.vacancy/*/mp*/deepmd/struct*; do cd $ii; pwd; lmp_mpi_010 -i lammps.in; cd $cwd; done
-
-# cmpt 03
-#out=results/03.mgal.vasp.k0.16.out; rm -f $out; for ii in confs/MgAl/mp*; do ./cmpt_03_vacancy.py vasp param-k0.16.json $ii `cat $ii/supercell.dfct` >> $out ; echo $ii; done
-# almg
-out=results/03.mgal.vasp.k0.08.out; rm -f $out; for ii in confs/MgAl/mp*; do ./cmpt_03_vacancy.py vasp param-k0.08.json $ii `cat $ii/supercell.dfct` >> $out ; echo $ii; done
-out=results/03.mgal.deepmd.out; rm -f $out; for ii in confs/MgAl/mp*; do ./cmpt_03_vacancy.py deepmd param-k0.08.json $ii `cat $ii/supercell.dfct` >> $out ; echo $ii; done
-out=results/03.mgal.meam.out; rm -f $out; for ii in confs/MgAl/mp*; do ./cmpt_03_vacancy.py meam param-k0.08.json $ii `cat $ii/supercell.dfct` >> $out ; echo $ii; done
-
-# al
-out=results/03.al.vasp.k0.08.out; rm -f $out; for ii in confs/Al/std*; do ./cmpt_03_vacancy.py vasp param-k0.08.json $ii `cat $ii/supercell.dfct` >> $out ; echo $ii; done
-out=results/03.al.deepmd.out; rm -f $out; for ii in confs/Al/std*; do ./cmpt_03_vacancy.py deepmd param-k0.08.json $ii `cat $ii/supercell.dfct` >> $out ; echo $ii; done
-out=results/03.al.meam.out; rm -f $out; for ii in confs/Al/std*; do ./cmpt_03_vacancy.py meam param-k0.08.json $ii `cat $ii/supercell.dfct` >> $out ; echo $ii; done
-
-# mg
-out=results/03.mg.vasp.k0.08.out; rm -f $out; for ii in confs/Mg/std*; do ./cmpt_03_vacancy.py vasp param-k0.08.json $ii `cat $ii/supercell.dfct` >> $out ; echo $ii; done
-out=results/03.mg.deepmd.out; rm -f $out; for ii in confs/Mg/std*; do ./cmpt_03_vacancy.py deepmd param-k0.08.json $ii `cat $ii/supercell.dfct` >> $out ; echo $ii; done
-out=results/03.mg.meam.out; rm -f $out; for ii in confs/Mg/std*; do ./cmpt_03_vacancy.py meam param-k0.08.json $ii `cat $ii/supercell.dfct` >> $out ; echo $ii; done
-
-##############################
-# 04
-##############################
-# gen 04
-# for ii in confs/*/std* confs/*/mp*; do ./gen_04_interstitial.py lammps param.json $ii `cat $ii/supercell.dfct` Al Mg; done
-# for ii in confs/MgAl/mp*; do ./gen_04_interstitial.py reprod param-k0.08.json $ii `cat $ii/supercell.dfct` Al Mg; done
-
-# gen 04 reprod
-for ss in `cat confs/MgAl/sel.out`; do ii=confs/MgAl/$ss; ./gen_04_interstitial.py deepmd-reprod param-k0.16.json $ii `cat $ii/supercell.dfct` Al Mg; done
-for ss in `cat confs/MgAl/sel.out`; do ii=confs/MgAl/$ss; ./gen_04_interstitial.py deepmd-reprod param-k0.08.json $ii `cat $ii/supercell.dfct` Al Mg; done
-
-# run 04
-cwd=`pwd`
-for ii in 04.interstitial/*/mp*/deepmd-reprod-k0.16/struct*/frame*; do cd $ii; pwd; lmp_mpi_010 -i lammps.in; cd $cwd; done
-for ii in 04.interstitial/*/mp*/deepmd-reprod-k0.08/struct*/frame*; do cd $ii; pwd; lmp_mpi_010 -i lammps.in; cd $cwd; done
-
-# cmpt 04
-for ss in `cat confs/MgAl/sel.out`; do ii=confs/MgAl/$ss; ./cmpt_04_interstitial.py deepmd-reprod param-k0.16.json $ii `cat $ii/supercell.dfct` Al Mg; done
-for ss in `cat confs/MgAl/sel.out`; do ii=confs/MgAl/$ss; ./cmpt_04_interstitial.py deepmd-reprod param-k0.08.json $ii `cat $ii/supercell.dfct` Al Mg; done
-
-# collect 04
-cat 04.interstitial/MgAl/mp-*/vasp-k0.16/struct-*/ener.vasp.out > results/04.mgal.ener.vasp.k0.16.out
-cat 04.interstitial/MgAl/mp-*/deepmd-reprod-k0.16/struct-*/ener.lmp.out > results/04.mgal.ener.deepmd.k0.16.out
-paste results/04.mgal.ener.vasp.out results/04.mgal.ener.deepmd.out > results/04.mgal.ener.k0.16.out
-
-cat 04.interstitial/MgAl/mp-*/vasp-k0.08/struct-*/ener.vasp.out > results/04.mgal.ener.vasp.k0.08.out
-cat 04.interstitial/MgAl/mp-*/deepmd-reprod-k0.08/struct-*/ener.lmp.out > results/04.mgal.ener.deepmd.k0.08.out
-cat 04.interstitial/MgAl/mp-*/meam-reprod-k0.08/struct-*/ener.lmp.out > results/04.mgal.ener.meam.k0.08.out
-paste results/04.mgal.ener.vasp.k0.08.out results/04.mgal.ener.deepmd.k0.08.out > results/04.mgal.ener.deepmd.k0.08.cmp.out
-paste results/04.mgal.ener.vasp.k0.08.out results/04.mgal.ener.meam.k0.08.out > results/04.mgal.ener.meam.k0.08.cmp.out
-
-##############################
-# 05
-##############################
-# gen 05
-for ii in confs/MgAl/mp*; do ./gen_05_surf.py vasp-static param-k0.08.json $ii 1; done
-for ii in confs/MgAl/mp*; do ./gen_05_surf.py vasp-static param-k0.16.json $ii 1; done
-for ii in confs/MgAl/mp*; do ./gen_05_surf.py deepmd-static param-k0.08.json $ii 1; done
-
-# run 05
-cwd=`pwd`; 
-for ii in 05.surf//*/mp*/deepmd-static/struct*; do cd $ii; pwd; lmp_mpi_010 -i lammps.in; cd $cwd; done
-
-out=results/05.mgal.vasp.static.k0.08.out; rm -f $out; for ii in confs/MgAl/mp*; do ./cmpt_05_surf.py vasp-static param-k0.08.json $ii >> $out ; echo $ii; done
-out=results/05.mgal.deepmd.static.out; rm -f $out; for ii in confs/MgAl/mp*; do ./cmpt_05_surf.py deepmd-static param-k0.08.json $ii >> $out ; echo $ii; done
-out=results/05.mgal.meam.static.out; rm -f $out; for ii in confs/MgAl/mp*; do ./cmpt_05_surf.py meam-static param-k0.08.json $ii >> $out ; echo $ii; done
diff --git a/dpgen/auto_test/gen_01_eos.py b/dpgen/auto_test/gen_01_eos.py
index 1071ec697..c129a4df3 100755
--- a/dpgen/auto_test/gen_01_eos.py
+++ b/dpgen/auto_test/gen_01_eos.py
@@ -66,7 +66,7 @@ def make_vasp(jdata, conf_dir) :
         kpar = fp_params['kpar']
         kspacing = fp_params['kspacing']
         kgamma = fp_params['kgamma']
-        fc = vasp.make_vasp_relax_incar(ecut, ediff, is_alloy,  True, True, npar, kpar, kspacing, kgamma)
+        fc = vasp.make_vasp_relax_incar(ecut, ediff, is_alloy,  True, False, npar, kpar, kspacing, kgamma)
         vasp_path = os.path.join(task_path, 'vasp-k%.2f' % kspacing)
 
     os.makedirs(vasp_path, exist_ok = True)
diff --git a/dpgen/auto_test/gen_05_surf.py b/dpgen/auto_test/gen_05_surf.py
index ac275eb2f..776a0205f 100755
--- a/dpgen/auto_test/gen_05_surf.py
+++ b/dpgen/auto_test/gen_05_surf.py
@@ -11,20 +11,11 @@
 global_task_name = '05.surf'
 
 def make_vasp(jdata, conf_dir, max_miller = 2, relax_box = False, static = False) :
-    fp_params = jdata['vasp_params']
-    ecut = fp_params['ecut']
-    ediff = fp_params['ediff']
-    npar = fp_params['npar']
-    kpar = fp_params['kpar']
-    kspacing = fp_params['kspacing']
-    kgamma = fp_params['kgamma']
-    min_slab_size = jdata['min_slab_size']
-    min_vacuum_size = jdata['min_vacuum_size']
-    pert_xz = jdata['pert_xz']
 
     if 'relax_incar' in jdata.keys():
         vasp_str='vasp-relax_incar'
     else: 
+        kspacing = jdata['vasp_params']['kspacing']
         vasp_str='vasp-k%.2f' % (kspacing)
 
     # get conf poscar
@@ -66,6 +57,16 @@ def make_vasp(jdata, conf_dir, max_miller = 2, relax_box = False, static = False
             scf_incar_path = os.path.abspath(scf_incar_path)
             fc = open(scf_incar_path).read()
         else :
+            fp_params = jdata['vasp_params']
+            ecut = fp_params['ecut']
+            ediff = fp_params['ediff']
+            npar = fp_params['npar']
+            kpar = fp_params['kpar']
+            kspacing = fp_params['kspacing']
+            kgamma = fp_params['kgamma']
+            min_slab_size = jdata['min_slab_size']
+            min_vacuum_size = jdata['min_vacuum_size']
+            pert_xz = jdata['pert_xz']
             fc = vasp.make_vasp_static_incar(ecut, ediff, npar=npar,kpar=kpar, kspacing = kspacing, kgamma = kgamma)
     else :
         if  'relax_incar' in jdata.keys():
@@ -74,6 +75,16 @@ def make_vasp(jdata, conf_dir, max_miller = 2, relax_box = False, static = False
             relax_incar_path = os.path.abspath(relax_incar_path)
             fc = open(relax_incar_path).read()
         else :
+            fp_params = jdata['vasp_params']
+            ecut = fp_params['ecut']
+            ediff = fp_params['ediff']
+            npar = fp_params['npar']
+            kpar = fp_params['kpar']
+            kspacing = fp_params['kspacing']
+            kgamma = fp_params['kgamma']
+            min_slab_size = jdata['min_slab_size']
+            min_vacuum_size = jdata['min_vacuum_size']
+            pert_xz = jdata['pert_xz']
             fc = vasp.make_vasp_relax_incar(ecut, ediff, True, relax_box, False, npar=npar,kpar=kpar, kspacing = kspacing, kgamma = kgamma)
     with open(os.path.join(task_path, 'INCAR'), 'w') as fp :
         fp.write(fc)
diff --git a/dpgen/auto_test/gen_08_dislocation.py b/dpgen/auto_test/gen_08_dislocation.py
deleted file mode 100644
index d28fcdd30..000000000
--- a/dpgen/auto_test/gen_08_dislocation.py
+++ /dev/null
@@ -1,246 +0,0 @@
-import os, re, argparse, filecmp, json, glob, math
-import subprocess as sp
-import numpy as np
-import dpgen.auto_test.lib.vasp as vasp
-import dpgen.auto_test.lib.lammps as lammps
-from pymatgen.core.structure import Structure
-
-
-global_equi_name = '00.equi'
-global_task_name = '08.dislocation'
-
-task_dict={0:'edge',1:'screw'}
-
-def make_vasp(jdata, conf_dir, supercell = [1,1,1]) :
-    fp_params = jdata['vasp_params']
-    ecut = fp_params['ecut']
-    ediff = fp_params['ediff']
-    npar = fp_params['npar']
-    kpar = fp_params['kpar']
-    kspacing = fp_params['kspacing']
-    kgamma = fp_params['kgamma']
-    
-    conf_path = os.path.abspath(conf_dir)
-    conf_poscar = os.path.join(conf_path, 'POSCAR')
-    # get equi poscar
-    equi_path = re.sub('confs', global_equi_name, conf_path)
-    equi_path = os.path.join(equi_path, 'vasp-k%.2f' % kspacing)
-    equi_contcar = os.path.join(equi_path, 'CONTCAR')
-    task_path = re.sub('confs', global_task_name, conf_path)
-    task_path = os.path.join(task_path, 'vasp-k%.2f' % kspacing)
-    os.makedirs(task_path, exist_ok=True)
-    cwd = os.getcwd()
-    os.chdir(task_path)
-    if os.path.isfile('POSCAR') :
-        os.remove('POSCAR')
-    os.symlink(os.path.relpath(equi_contcar), 'POSCAR')
-    os.chdir(cwd)
-    task_poscar = os.path.join(task_path, 'POSCAR')
-    # gen structure from equi poscar
-    edge = Structure.from_file(task_poscar)
-    edge.make_supercell([supercell[0],supercell[1],1])
-    center=int(supercell[0]*int(supercell[1]/2)+supercell[0]/2)
-    s=[center+supercell[0]*ii for ii in range(int(supercell[1]/2+1))]    
-    # gen edge dislocation
-    edge.remove_sites(s)
-    edge.make_supercell([1,1,supercell[2]])
-    # gen screw dislocation
-    screw = Structure.from_file(task_poscar)
-    screw.make_supercell([supercell[0], supercell[1], supercell[2]],to_unit_cell=False)
-    c=[]
-    for jj in range(math.ceil(supercell[0]/2)):
-        for ii in range(supercell[2]):
-            c.append(ii+jj*supercell[2])
-    v0 = np.asarray(screw._sites[0].coords, float) - np.asarray(screw._sites[1].coords, float)
-    for kk in range(math.ceil(supercell[1]/2)):
-        dc=[ii+kk*supercell[0]*supercell[2] for ii in c]
-        v=(math.ceil(supercell[1]/2)-kk)/math.ceil(supercell[1]/2)*v0
-        screw.translate_sites(dc, vector=v, frac_coords=False, to_unit_cell=False)
-    dss = []
-    dss.append(edge)
-    dss.append(screw)
-
-
-    # gen incar
-    fc = vasp.make_vasp_relax_incar(ecut, ediff, True, True, True, npar, kpar, kspacing = kspacing, kgamma = kgamma)
-    with open(os.path.join(task_path, 'INCAR'), 'w') as fp :
-        fp.write(fc)
-    # gen potcar
-    with open(task_poscar,'r') as fp :
-        lines = fp.read().split('\n')
-        ele_list = lines[5].split()
-    potcar_map = jdata['potcar_map']
-    potcar_list = []
-    for ii in ele_list :
-        assert(os.path.exists(potcar_map[ii]))
-        potcar_list.append(potcar_map[ii])
-    with open(os.path.join(task_path,'POTCAR'), 'w') as outfile:
-        for fname in potcar_list:
-            with open(fname) as infile:
-                outfile.write(infile.read())
-    # gen tasks    
-    copy_str = "%sx%sx%s" % (supercell[0], supercell[1], supercell[2])
-    cwd = os.getcwd()
-    for ii in range(len(dss)) :
-        struct_path = os.path.join(task_path, 'struct-%s-%s' % (copy_str,task_dict[ii]))
-        print('# generate %s' % (struct_path))
-        os.makedirs(struct_path, exist_ok=True)
-        os.chdir(struct_path)
-        for jj in ['POSCAR', 'POTCAR', 'INCAR'] :
-            if os.path.isfile(jj):
-                os.remove(jj)
-        # make conf
-        dss[ii].to('POSCAR', 'POSCAR')
-        # link incar, potcar, kpoints
-        os.symlink(os.path.relpath(os.path.join(task_path, 'INCAR')), 'INCAR')
-        os.symlink(os.path.relpath(os.path.join(task_path, 'POTCAR')), 'POTCAR')
-        # save supercell
-        np.savetxt('supercell.out', supercell, fmt='%d')
-    os.chdir(cwd)
-
-
-def make_lammps(jdata, conf_dir, supercell,task_type) :
-
-    kspacing = jdata['vasp_params']['kspacing']
-    fp_params = jdata['lammps_params']
-    model_dir = fp_params['model_dir']
-    type_map = fp_params['type_map'] 
-    model_dir = os.path.abspath(model_dir)
-    model_name =fp_params['model_name']
-    if not model_name :
-        models = glob.glob(os.path.join(model_dir, '*pb'))
-        model_name = [os.path.basename(ii) for ii in models]
-    else:
-        models = [os.path.join(model_dir,ii) for ii in model_name]
-
-    model_param = {'model_name' :      fp_params['model_name'],
-                  'param_type':          fp_params['model_param_type']}
-
-    ntypes = len(type_map)
-
-    conf_path = os.path.abspath(conf_dir)
-    conf_poscar = os.path.join(conf_path, 'POSCAR')
-    # get equi poscar
-    equi_path = re.sub('confs', global_equi_name, conf_path)
-    equi_path = os.path.join(equi_path, 'vasp-k%.2f' % kspacing)
-    equi_contcar = os.path.join(equi_path, 'CONTCAR')
-    # equi_path = re.sub('confs', global_equi_name, conf_path)
-    # equi_path = os.path.join(equi_path, 'lmp')
-    # equi_dump = os.path.join(equi_path, 'dump.relax')
-    task_path = re.sub('confs', global_task_name, conf_path)
-    task_path = os.path.join(task_path, task_type)
-    os.makedirs(task_path, exist_ok=True)
-    # gen task poscar
-    task_poscar = os.path.join(task_path, 'POSCAR')
-    # lammps.poscar_from_last_dump(equi_dump, task_poscar, deepmd_type_map)
-    cwd = os.getcwd()
-    os.chdir(task_path)
-    if os.path.isfile('POSCAR') :
-        os.remove('POSCAR')
-    os.symlink(os.path.relpath(equi_contcar), 'POSCAR')
-    os.chdir(cwd)
-    # gen structure from equi poscar
-    edge = Structure.from_file(task_poscar)
-    edge.make_supercell([supercell[0],supercell[1],1])
-    center=int(supercell[0]*int(supercell[1]/2)+supercell[0]/2)
-    s=[center+supercell[0]*ii for ii in range(int(supercell[1]/2+1))]
-    # gen edge dislocation
-    edge.remove_sites(s)
-    edge.make_supercell([1,1,supercell[2]])
-    # gen screw dislocation
-    screw = Structure.from_file(task_poscar)
-    screw.make_supercell([supercell[0], supercell[1], supercell[2]],to_unit_cell=False)
-    c=[]
-    for jj in range(math.ceil(supercell[0]/2)):
-        for ii in range(supercell[2]):
-            c.append(ii+jj*supercell[2])
-    v0 = np.asarray(screw._sites[0].coords, float) - np.asarray(screw._sites[1].coords, float)
-    for kk in range(math.ceil(supercell[1]/2)):
-        dc=[ii+kk*supercell[0]*supercell[2] for ii in c]
-        v=(math.ceil(supercell[1]/2)-kk)/math.ceil(supercell[1]/2)*v0
-        screw.translate_sites(dc, vector=v, frac_coords=False, to_unit_cell=False)
-    dss = []
-    dss.append(edge)
-    dss.append(screw)
-
-    # gen tasks    
-    cwd = os.getcwd()
-    # make lammps.in, relax at 0 bar (scale = 1)
-    if task_type=='deepmd':
-        fc = lammps.make_lammps_elastic('conf.lmp', 
-                                    ntypes, 
-                                    lammps.inter_deepmd,
-                                    model_name)
-    elif task_type =='meam':
-        fc = lammps.make_lammps_elastic('conf.lmp', 
-                                    ntypes, 
-                                    lammps.inter_meam,
-                                    model_param) 
-
-    f_lammps_in = os.path.join(task_path, 'lammps.in')
-    with open(f_lammps_in, 'w') as fp :
-        fp.write(fc)
-    # gen tasks    
-    copy_str = "%sx%sx%s" % (supercell[0], supercell[1], supercell[2])
-    cwd = os.getcwd()
-    if task_type=='deepmd':
-        os.chdir(task_path)
-        for ii in model_name :
-            if os.path.exists(ii) :
-                os.remove(ii)
-        for (ii,jj) in zip(models, model_name) :
-            os.symlink(os.path.relpath(ii), jj)
-        share_models = glob.glob(os.path.join(task_path, '*pb'))
-    else :
-        share_models=models
-
-    for ii in range(len(dss)) :
-        struct_path = os.path.join(task_path, 'struct-%s-%s' % (copy_str,task_dict[ii]))
-        print('# generate %s' % (struct_path))
-        os.makedirs(struct_path, exist_ok=True)
-        os.chdir(struct_path)
-        for jj in ['conf.lmp', 'lammps.in'] + model_name :
-            if os.path.isfile(jj):
-                os.remove(jj)
-        # make conf
-        dss[ii].to('POSCAR', 'POSCAR')
-        lammps.cvt_lammps_conf('POSCAR', 'conf.lmp')
-        ptypes = vasp.get_poscar_types('POSCAR')
-        lammps.apply_type_map('conf.lmp', type_map, ptypes)    
-        # link lammps.in
-        os.symlink(os.path.relpath(f_lammps_in), 'lammps.in')
-        # link models
-        for (ii,jj) in zip(share_models, model_name) :
-            os.symlink(os.path.relpath(ii), jj)
-        # save supercell
-        np.savetxt('supercell.out', supercell, fmt='%d')
-    os.chdir(cwd)
-
-def _main() :
-    parser = argparse.ArgumentParser(
-        description="gen 08.dislocation")
-    parser.add_argument('TASK', type=str,
-                        help='the task of generation, vasp or lammps')
-    parser.add_argument('PARAM', type=str,
-                        help='json parameter file')
-    parser.add_argument('CONF', type=str,
-                        help='the path to conf')
-    parser.add_argument('COPY', type=int, nargs = 3,
-                        help='the path to conf')
-    args = parser.parse_args()
-
-    with open (args.PARAM, 'r') as fp :
-        jdata = json.load (fp)
-
-#    print('# generate %s task with conf %s' % (args.TASK, args.CONF))
-    if args.TASK == 'vasp':
-        make_vasp(jdata, args.CONF, args.COPY)
-    elif args.TASK == 'deepmd' or args.TASK == 'meam' :
-        make_lammps(jdata, args.CONF, args.COPY, args.TASK)
-    #elif args.TASK == 'meam' :
-    #    make_meam_lammps(jdata, args.CONF, args.COPY)
-    else :
-        raise RuntimeError("unknow task ", args.TASK)
-    
-if __name__ == '__main__' :
-    _main()
diff --git a/tests/generator/POTCAR.al b/dpgen/auto_test/lib/__init__.py
similarity index 100%
rename from tests/generator/POTCAR.al
rename to dpgen/auto_test/lib/__init__.py
diff --git a/dpgen/auto_test/lib/lammps.py b/dpgen/auto_test/lib/lammps.py
index 1da497c99..f3788067f 100644
--- a/dpgen/auto_test/lib/lammps.py
+++ b/dpgen/auto_test/lib/lammps.py
@@ -52,7 +52,7 @@ def apply_type_map(conf_file, deepmd_type_map, ptypes) :
         raise RuntimeError("cannot find the entry 'atom types' in ", conf_file)
     words = lines[idx_ntypes].split()
     words[0] = str(ntypes)
-    new_lines[idx_ntypes] = " ".join(words)    
+    new_lines[idx_ntypes] = " ".join(words)
     # find number of atoms
     idx_atom_entry = -1
     for idx, ii in enumerate(lines) :
@@ -71,7 +71,7 @@ def apply_type_map(conf_file, deepmd_type_map, ptypes) :
         ii = " ".join(words)
         new_lines[idx] = ii
     with open(conf_file, 'w') as fp:
-        fp.write("\n".join(new_lines))        
+        fp.write("\n".join(new_lines))
 
 def _get_ntype(conf) :
     with open(conf, 'r') as fp:
@@ -127,7 +127,7 @@ def make_lammps_eval(conf, ntypes, interaction, param) :
     ret += "box         tilt large\n"
     ret += "read_data   %s\n" % conf
     for ii in range(ntypes) :
-        ret += "mass            %d 1\n" % (ii+1)            
+        ret += "mass            %d 1\n" % (ii+1)
     ret += "neigh_modify    every 1 delay 0 check no\n"
     ret += interaction(param)
     ret += "compute         mype all pe\n"
@@ -157,9 +157,9 @@ def make_lammps_eval(conf, ntypes, interaction, param) :
     return ret
 
 
-def make_lammps_equi(conf, ntypes, interaction, param, 
-                     etol=1e-12, ftol=1e-6, 
-                     maxiter=5000, maxeval=500000, 
+def make_lammps_equi(conf, ntypes, interaction, param,
+                     etol=1e-12, ftol=1e-6,
+                     maxiter=5000, maxeval=500000,
                      change_box = True) :
     """
     make lammps input for equilibritation
@@ -173,7 +173,7 @@ def make_lammps_equi(conf, ntypes, interaction, param,
     ret += "box         tilt large\n"
     ret += "read_data   %s\n" % conf
     for ii in range(ntypes) :
-        ret += "mass            %d 1\n" % (ii+1)            
+        ret += "mass            %d 1\n" % (ii+1)
     ret += "neigh_modify    every 1 delay 0 check no\n"
     ret += interaction(param)
     ret += "compute         mype all pe\n"
@@ -208,8 +208,8 @@ def make_lammps_equi(conf, ntypes, interaction, param,
     ret += "print \"Final Stress (xx yy zz xy xz yz) = ${Pxx} ${Pyy} ${Pzz} ${Pxy} ${Pxz} ${Pyz}\"\n"
     return ret
 
-def make_lammps_elastic(conf, ntypes, interaction, param, 
-                        etol=1e-12, ftol=1e-6, 
+def make_lammps_elastic(conf, ntypes, interaction, param,
+                        etol=1e-12, ftol=1e-6,
                         maxiter=5000, maxeval=500000) :
     """
     make lammps input for elastic calculation
@@ -223,7 +223,7 @@ def make_lammps_elastic(conf, ntypes, interaction, param,
     ret += "box         tilt large\n"
     ret += "read_data   %s\n" % conf
     for ii in range(ntypes) :
-        ret += "mass            %d 1\n" % (ii+1)            
+        ret += "mass            %d 1\n" % (ii+1)
     ret += "neigh_modify    every 1 delay 0 check no\n"
     ret += interaction(param)
     ret += "compute         mype all pe\n"
@@ -251,8 +251,8 @@ def make_lammps_elastic(conf, ntypes, interaction, param,
     return ret
 
 def make_lammps_press_relax(conf, ntypes, scale2equi, interaction, param,
-                            B0 = 70, bp = 0, 
-                            etol=1e-12, ftol=1e-6, 
+                            B0 = 70, bp = 0,
+                            etol=1e-12, ftol=1e-6,
                             maxiter=5000, maxeval=500000) :
     """
     make lammps input for relaxation at a certain volume
@@ -274,7 +274,7 @@ def make_lammps_press_relax(conf, ntypes, scale2equi, interaction, param,
     ret += "box         tilt large\n"
     ret += "read_data   %s\n" % conf
     for ii in range(ntypes) :
-        ret += "mass            %d 1\n" % (ii+1)            
+        ret += "mass            %d 1\n" % (ii+1)
     ret += "neigh_modify    every 1 delay 0 check no\n"
     ret += interaction(param)
     ret += "compute         mype all pe\n"
@@ -305,8 +305,8 @@ def make_lammps_press_relax(conf, ntypes, scale2equi, interaction, param,
     ret += "print \"Final Stress (xx yy zz xy xz yz) = ${Pxx} ${Pyy} ${Pzz} ${Pxy} ${Pxz} ${Pyz}\"\n"
     return ret
 
-def make_lammps_phonon(conf, masses, interaction, param, 
-                        etol=1e-12, ftol=1e-6, 
+def make_lammps_phonon(conf, masses, interaction, param,
+                        etol=1e-12, ftol=1e-6,
                         maxiter=5000, maxeval=500000):
     """
     make lammps input for elastic calculation
@@ -318,10 +318,10 @@ def make_lammps_phonon(conf, masses, interaction, param,
     ret += "boundary	p	p    p\n"
     ret += "atom_style	atomic\n"
     ret += "box         tilt large\n"
-    ret += "read_data   %s\n" % conf            
+    ret += "read_data   %s\n" % conf
     ntypes=len(masses)
     for ii in range(ntypes) :
-        ret += "mass            %d %f\n" % (ii+1,masses[ii])  
+        ret += "mass            %d %f\n" % (ii+1,masses[ii])
     ret += "neigh_modify    every 1 delay 0 check no\n"
     ret += interaction(param)
     return ret
@@ -329,7 +329,7 @@ def make_lammps_phonon(conf, masses, interaction, param,
 def _get_epa (lines) :
     for ii in lines:
         if ("Final energy per atoms" in ii) and (not 'print' in ii):
-            return float(ii.split('=')[1].split()[0])    
+            return float(ii.split('=')[1].split()[0])
     raise RuntimeError("cannot find key \"Final energy per atoms\" in lines, something wrong")
 
 def _get_vpa (lines) :
@@ -349,7 +349,7 @@ def get_nev (log) :
     get natoms, energy_per_atom and volume_per_atom from lammps log
     """
     with open(log, 'r') as fp:
-        lines = fp.read().split('\n') 
+        lines = fp.read().split('\n')
     epa = _get_epa(lines)
     vpa = _get_vpa(lines)
     natoms = _get_natoms(lines)
@@ -360,7 +360,7 @@ def get_base_area (log) :
     get base area
     """
     with open(log, 'r') as fp:
-        lines = fp.read().split('\n') 
+        lines = fp.read().split('\n')
     for ii in lines:
         if ("Final Base area" in ii) and (not 'print' in ii):
             return float(ii.split('=')[1].split()[0])
@@ -388,7 +388,7 @@ def poscar_from_last_dump(dump, poscar_out, deepmd_type_map) :
         if 'ITEM: TIMESTEP' in ii :
             step_idx = idx
     if step_idx == -1 :
-        raise RuntimeError("cannot find timestep in lammps dump, something wrong")    
+        raise RuntimeError("cannot find timestep in lammps dump, something wrong")
     with open('tmp_dump', 'w') as fp:
         fp.write("\n".join(lines[step_idx:]))
     cvt_lammps_conf('tmp_dump', poscar_out, ofmt='vasp')
@@ -401,6 +401,15 @@ def poscar_from_last_dump(dump, poscar_out, deepmd_type_map) :
         lines = fp.write("\n".join(lines))
 
 
+def check_finished_new(fname,keyword):
+    with open(fname, 'r') as fp :
+        lines = fp.read().split('\n')
+    flag=False
+    for jj in lines:
+        if (keyword in jj) and (not 'print' in jj):
+            flag=True
+    return flag
 
-    
- 
+def check_finished(fname):
+    with open(fname, 'r') as fp:
+        return 'Total wall time:' in fp.read()
diff --git a/dpgen/auto_test/lib/util.py b/dpgen/auto_test/lib/util.py
index 9daf226dd..bbb8d438b 100644
--- a/dpgen/auto_test/lib/util.py
+++ b/dpgen/auto_test/lib/util.py
@@ -1,4 +1,12 @@
 import numpy as np
+import requests
+import os,re
+from dpgen.remote.RemoteJob import SSHSession
+from dpgen.auto_test.lib import vasp
+from dpgen.auto_test.lib import lammps
+from dpgen.auto_test.lib.utils import cmd_append_log
+
+lammps_task_type=['deepmd','meam','eam']
 
 def voigt_to_stress(inpt) :
     ret = np.zeros((3,3))
@@ -12,3 +20,90 @@ def voigt_to_stress(inpt) :
     ret[1][0] = ret[0][1]
     ret[2][1] = ret[1][2]
     return ret
+
+def insert_data(task,task_type,username,file_name):
+    assert task in ['eos','elastic','surf']
+    assert task_type in ['vasp','deepmd']
+    url='http://115.27.161.2:5000/insert_test_data?username=%s&expr_type=%s&data_type=%s' % (username,task_type,task)
+    res = requests.post(url, data=open(file_name).read())
+    print('Successful upload!')
+
+
+def make_work_path(jdata,task,reprod_opt,static,user):
+
+    task_type=jdata['task_type']
+    conf_dir=jdata['conf_dir']
+    conf_path = os.path.abspath(conf_dir)
+    task_path = re.sub('confs', task, conf_path)
+
+    if task_type=="vasp":
+        if user:
+            work_path=os.path.join(task_path, 'vasp-user_incar')
+            assert(os.path.isdir(work_path))
+            return work_path
+        if static:
+            if 'scf_incar' in jdata.keys():
+                task_type=task_type+'-static-scf_incar'
+            else:
+                kspacing = jdata['vasp_params']['kspacing']
+                task_type=task_type+'-static-k%.2f' % (kspacing)
+        else:
+            if 'relax_incar' in jdata.keys():
+                task_type=task_type+'-relax_incar'
+            else:
+                kspacing = jdata['vasp_params']['kspacing']
+                task_type=task_type+'-k%.2f' % (kspacing)
+    elif task_type in lammps_task_type:
+        if static:
+            task_type=task_type+'-static'
+        elif reprod_opt :
+            if 'relax_incar' in jdata.keys():
+                task_type=task_type+'-reprod-relax_incar'
+            else:
+                task_type=task_type+'-reprod-k%.2f'% (kspacing)
+
+    work_path=os.path.join(task_path, task_type)
+    assert(os.path.isdir(work_path))
+    return work_path
+
+
+def get_machine_info(mdata,task_type):
+    if task_type=="vasp":
+        vasp_exec=mdata['fp_command']
+        group_size = mdata['fp_group_size']
+        resources = mdata['fp_resources']
+        machine=mdata['fp_machine']
+        machine_type = mdata['fp_machine']['machine_type']
+        command = vasp_exec
+        command = cmd_append_log(command, "log")
+    elif task_type in lammps_task_type:
+        lmp_exec = mdata['lmp_command']
+        group_size = mdata['model_devi_group_size']
+        resources = mdata['model_devi_resources']
+        machine=mdata['model_devi_machine']
+        machine_type = mdata['model_devi_machine']['machine_type']
+        command = lmp_exec + " -i lammps.in"
+        command = cmd_append_log(command, "model_devi.log")
+    ssh_sess = SSHSession(machine)
+    return machine, machine_type,ssh_sess,resources, command, group_size
+
+def collect_task(all_task,task_type):
+
+    if task_type == 'vasp':
+        output_file ='OUTCAR'
+        check_finished = vasp.check_finished
+    elif task_type in lammps_task_type:
+        output_file = 'log.lammps'
+        check_finished = lammps.check_finished
+
+    run_tasks_ = []
+    for ii in all_task:
+        fres = os.path.join(ii, output_file)
+        if os.path.isfile(fres) :
+            if not check_finished(fres):
+                run_tasks_.append(ii)
+        else :
+            run_tasks_.append(ii)
+
+    run_tasks = [os.path.basename(ii) for ii in run_tasks_]
+    return run_tasks
diff --git a/dpgen/auto_test/lib/vasp.py b/dpgen/auto_test/lib/vasp.py
index b54cd47f2..5022e4b74 100644
--- a/dpgen/auto_test/lib/vasp.py
+++ b/dpgen/auto_test/lib/vasp.py
@@ -1,4 +1,4 @@
-#!/usr/bin/python3 
+#!/usr/bin/python3
 
 import warnings
 import numpy as np
@@ -43,7 +43,7 @@ def regulate_poscar(poscar_in, poscar_out) :
         for ii in posis :
             ele_name = ii.split()[-1]
             if ele_name == ele :
-                ele_lines.append(ii) 
+                ele_lines.append(ii)
         all_lines += ele_lines
     all_lines.append('')
     ret = lines[0:5]
@@ -70,7 +70,7 @@ def sort_poscar(poscar_in, poscar_out, new_names) :
         for ii in posis :
             ele_name = ii.split()[-1]
             if ele_name == ele :
-                ele_lines.append(ii) 
+                ele_lines.append(ii)
         all_lines += ele_lines
     all_lines.append('')
     ret = lines[0:5]
@@ -79,7 +79,7 @@ def sort_poscar(poscar_in, poscar_out, new_names) :
     ret.append("Direct")
     ret += all_lines
     with open(poscar_out, 'w') as fp:
-        fp.write("\n".join(ret))    
+        fp.write("\n".join(ret))
 
 def perturb_xz (poscar_in, poscar_out, pert = 0.01) :
     with open(poscar_in, 'r') as fp:
@@ -119,7 +119,7 @@ def get_energies (fname) :
     if not check_finished(fname):
         warnings.warn("incomplete outcar: "+fname)
     with open(fname, 'r') as fp:
-        lines = fp.read().split('\n') 
+        lines = fp.read().split('\n')
     try :
         ener = _get_energies(lines)
         return ener
@@ -130,7 +130,7 @@ def get_boxes (fname) :
     if not check_finished(fname):
         warnings.warn("incomplete outcar: "+fname)
     with open(fname, 'r') as fp:
-        lines = fp.read().split('\n') 
+        lines = fp.read().split('\n')
     try :
         ener = _get_boxes(lines)
         return ener
@@ -141,7 +141,7 @@ def get_nev(fname) :
     if not check_finished(fname):
         warnings.warn("incomplete outcar: "+fname)
     with open(fname, 'r') as fp:
-        lines = fp.read().split('\n') 
+        lines = fp.read().split('\n')
     try:
         natoms = _get_natoms(lines)
         vol = _get_volumes(lines)[-1]
@@ -155,7 +155,7 @@ def get_stress(fname) :
     if not check_finished(fname):
         warnings.warn("incomplete outcar: "+fname)
     with open(fname, 'r') as fp:
-        lines = fp.read().split('\n') 
+        lines = fp.read().split('\n')
     try:
         stress = _get_stress(lines)[-1]
         return stress
@@ -163,7 +163,7 @@ def get_stress(fname) :
         return None
 
 def check_finished(fname) :
-    with open(fname, 'r') as fp:        
+    with open(fname, 'r') as fp:
         return 'Elapsed time (sec):' in fp.read()
 
 def _get_natoms(lines) :
@@ -217,9 +217,9 @@ def _get_stress(lines) :
             items.append(util.voigt_to_stress(sv))
     if len(items) == 0:
         raise OutcarItemError("cannot find item 'in kB'")
-    return items    
+    return items
 
-def _compute_isif (relax_ions, 
+def _compute_isif (relax_ions,
                   relax_shape,
                   relax_volume) :
     if   (relax_ions) and (not relax_shape) and (not relax_volume) :
@@ -321,8 +321,8 @@ def make_vasp_relax_incar (ecut, ediff,
     return ret
 
 def make_vasp_phonon_incar (ecut, ediff,
-                            npar, kpar, 
-                            kspacing = 0.5, kgamma = True, 
+                            npar, kpar,
+                            kspacing = 0.5, kgamma = True,
                             ismear = 1, sigma = 0.2) :
     isif = 2
     ret = ''
@@ -399,7 +399,7 @@ def _poscar_scale_cartesian (str_in, scale) :
         cv = [float(ii) for ii in cl]
         cv = np.array(cv) * scale
         lines[ii] = "%.16e %.16e %.16e\n" % (cv[0], cv[1], cv[2])
-    return lines    
+    return lines
 
 def poscar_natoms(poscar_in) :
     with open(poscar_in, 'r') as fin :
@@ -409,9 +409,9 @@ def poscar_natoms(poscar_in) :
 def poscar_scale (poscar_in, poscar_out, scale) :
     with open(poscar_in, 'r') as fin :
         lines = list(fin)
-    if 'D' == lines[7][0] or 'd' == lines[7][0] : 
+    if 'D' == lines[7][0] or 'd' == lines[7][0] :
         lines = _poscar_scale_direct(lines, scale)
-    elif 'C' == lines[7][0] or 'c' == lines[7][0] : 
+    elif 'C' == lines[7][0] or 'c' == lines[7][0] :
         lines = _poscar_scale_cartesian(lines, scale)
     else :
         raise RuntimeError("Unknow poscar coord style at line 7: %s" % lines[7])
@@ -451,7 +451,8 @@ def _make_vasp_kp_mp(kpoints):
 
 def make_vasp_kpoints (kpoints, kgamma = False) :
     if kgamma :
-        ret = _make_vasp_kp_gamma(kpoints) 
+        ret = _make_vasp_kp_gamma(kpoints)
     else :
         ret = _make_vasp_kp_mp(kpoints)
     return ret
+
diff --git a/dpgen/auto_test/run.py b/dpgen/auto_test/run.py
index 589a57568..ce76ca69d 100644
--- a/dpgen/auto_test/run.py
+++ b/dpgen/auto_test/run.py
@@ -15,6 +15,7 @@
 
 import sys
 import os, re, argparse, filecmp, json, glob
+import dpgen.auto_test.lib.util as util
 import dpgen.auto_test.lib.vasp as vasp
 import dpgen.auto_test.lib.lammps as lammps
 import random
@@ -28,7 +29,7 @@
 from dpgen.auto_test.lib.utils import create_path
 from dpgen.auto_test.lib.utils import copy_file_list
 from dpgen.auto_test.lib.utils import replace
-from dpgen.auto_test.lib.utils import cmd_append_log
+
 from dpgen.auto_test.lib.utils import log_iter
 from dpgen.auto_test.lib.utils import record_iter
 from dpgen.auto_test.lib.utils import log_iter
@@ -74,7 +75,7 @@ def _run(machine,
                             common_files,
                             forward_files,
                             backward_files)
-    elif machine_type == 'slurm' :        
+    elif machine_type == 'slurm' :
         print("The second situation!")
         group_slurm_jobs(ssh_sess,
                            resources,
@@ -86,7 +87,7 @@ def _run(machine,
                            forward_files,
                            backward_files,
                            forward_task_deference =False)
-    elif machine_type == 'pbs' :        
+    elif machine_type == 'pbs' :
         group_slurm_jobs(ssh_sess,
                            resources,
                            command,
@@ -98,7 +99,7 @@ def _run(machine,
                            backward_files,
                           remote_job = PBSJob,
                           forward_task_deference =False)
-    elif machine_type == 'local' :        
+    elif machine_type == 'local' :
         group_local_jobs(ssh_sess,
                            resources,
                            command,
@@ -111,40 +112,7 @@ def _run(machine,
     else :
         raise RuntimeError("unknow machine type")
 
-def make_work_path(jdata,task,reprod_opt,static,user):
-    kspacing = jdata['vasp_params']['kspacing']
-    task_type=jdata['task_type']
-    conf_dir=jdata['conf_dir']
-    conf_path = os.path.abspath(conf_dir)
-    task_path = re.sub('confs', task, conf_path)
 
-    if task_type=="vasp":
-        if user:
-            work_path=os.path.join(task_path, 'vasp-user_incar')
-            assert(os.path.isdir(work_path))
-            return work_path
-        if static:
-            if 'scf_incar' in jdata.keys():
-                task_type=task_type+'-static-scf_incar'
-            else:
-                task_type=task_type+'-static-k%.2f' % (kspacing)
-        else:
-            if 'relax_incar' in jdata.keys():
-                task_type=task_type+'-relax_incar'
-            else: 
-                task_type=task_type+'-k%.2f' % (kspacing)
-    elif task_type in lammps_task_type:
-        if static:
-            task_type=task_type+'-static'
-        elif reprod_opt :
-            if 'relax_incar' in jdata.keys():
-                task_type=task_type+'-reprod-relax_incar'
-            else:
-                task_type=task_type+'-reprod-k%.2f'% (kspacing)
-
-    work_path=os.path.join(task_path, task_type)
-    assert(os.path.isdir(work_path))
-    return work_path
 
 def gen_equi(task_type,jdata,mdata):
     conf_dir=jdata['conf_dir']
@@ -158,32 +126,16 @@ def gen_equi(task_type,jdata,mdata):
     else :
         raise RuntimeError ("unknow task %s, something wrong" % task_type)
     os.chdir(cwd)
-        
-def run_equi(task_type,jdata,mdata,ssh_sess):
+
+def run_equi(task_type,jdata,mdata):
         #rmprint("This module has been run !")
 
-    work_path=make_work_path(jdata,'00.equi',False,False,False)
+    work_path=util.make_work_path(jdata,'00.equi',False,False,False)
     all_task = glob.glob(os.path.join(work_path,'.'))
-    
+
     #vasp
     if task_type=="vasp":
         mdata=decide_fp_machine(mdata)
-        vasp_exec=mdata['fp_command']
-        group_size = mdata['fp_group_size']
-        resources = mdata['fp_resources']
-        machine=mdata['fp_machine']
-        machine_type = mdata['fp_machine']['machine_type']
-        command = vasp_exec
-        command = cmd_append_log(command, "log")
-
-        run_tasks_ = []
-        for ii in all_task:
-            fres = os.path.join(ii, 'OUTCAR')
-            if os.path.isfile(fres) :
-                if not vasp.check_finished(fres):
-                    run_tasks_.append(ii)
-            else :
-                run_tasks_.append(ii)
 
         forward_files = ['INCAR', 'POTCAR']
         backward_files = ['OUTCAR','CONTCAR','OSZICAR']
@@ -192,30 +144,7 @@ def run_equi(task_type,jdata,mdata,ssh_sess):
     #lammps
     elif task_type in lammps_task_type:
         mdata = decide_model_devi_machine(mdata)
-        lmp_exec = mdata['lmp_command']
-        group_size = mdata['model_devi_group_size']
-        resources = mdata['model_devi_resources']
-        machine=mdata['model_devi_machine']
-        machine_type = mdata['model_devi_machine']['machine_type']
-        
-        command = lmp_exec + " -i lammps.in"
-        command = cmd_append_log(command, "model_devi.log")
 
-        run_tasks_ = []
-        for ii in all_task:
-            fres = os.path.join(ii, 'log.lammps')
-            if os.path.isfile(fres) :
-                with open(fres, 'r') as fp :
-                    lines = fp.read().split('\n')
-                flag=False
-                for jj in lines:
-                    if ("Final energy per atoms" in jj) and (not 'print' in jj):
-                        flag=True
-                if not flag:
-                    run_tasks_.append(ii)
-            else :
-                run_tasks_.append(ii)
-        
         forward_files = ['conf.lmp', 'lammps.in']
         backward_files = ['dump.relax','log.lammps', 'model_devi.log']
 
@@ -229,14 +158,17 @@ def run_equi(task_type,jdata,mdata,ssh_sess):
         else:
             models = [os.path.join(model_dir,ii) for ii in model_name]
         common_files = model_name
-        
+
         if len(model_name)>1 and task_type == 'deepmd':
             backward_files = backward_files + ['model_devi.out']
 
     else:
         raise RuntimeError ("unknow task %s, something wrong" % task_type)
-    
-    run_tasks = [os.path.basename(ii) for ii in run_tasks_]
+
+    run_tasks = util.collect_task(all_task,task_type)
+
+    machine,machine_type,ssh_sess,resources,command,group_size=util.get_machine_info(mdata,task_type)
+
     _run(machine,
          machine_type,
          ssh_sess,
@@ -265,48 +197,30 @@ def cmpt_equi(task_type,jdata,mdata):
 
 def gen_eos(task_type,jdata,mdata):
     conf_dir=jdata['conf_dir']
-    #fix_shape=jdata['fix_shape']
     fix_shape = True
     cwd=os.getcwd()
     #vasp
     if task_type == "vasp":
-        gen_01_eos.make_vasp(jdata, conf_dir)  
-    #lammps             
+        gen_01_eos.make_vasp(jdata, conf_dir)
+    #lammps
     elif task_type in lammps_task_type:
         if fix_shape :
             gen_01_eos.make_lammps_fixv(jdata, conf_dir,task_type)
         else :
-            gen_01_eos.make_lammps(jdata, conf_dir,task_type)                 
+            gen_01_eos.make_lammps(jdata, conf_dir,task_type)
     else :
         raise RuntimeError("unknow task ", task_type)
     os.chdir(cwd)
 
-def run_eos(task_type,jdata,mdata,ssh_sess):
-    work_path=make_work_path(jdata,'01.eos',False,False,False)
-    print(work_path)
+def run_eos(task_type,jdata,mdata):
+    work_path=util.make_work_path(jdata,'01.eos',False,False,False)
 
     all_task = glob.glob(os.path.join(work_path, "vol-*"))
     all_task.sort()
-    
+
     #vasp
     if task_type=="vasp":
         mdata=decide_fp_machine(mdata)
-        vasp_exec=mdata['fp_command']
-        group_size = mdata['fp_group_size']
-        resources = mdata['fp_resources']
-        machine=mdata['fp_machine']
-        machine_type = mdata['fp_machine']['machine_type']
-        command = vasp_exec
-        command = cmd_append_log(command, "log")
-
-        run_tasks_ = []
-        for ii in all_task:
-            fres = os.path.join(ii, 'OUTCAR')
-            if os.path.isfile(fres) :
-                if not vasp.check_finished(fres):
-                    run_tasks_.append(ii)
-            else :
-                run_tasks_.append(ii)
 
         forward_files = ['INCAR', 'POSCAR','POTCAR']
         backward_files = ['OUTCAR','OSZICAR']
@@ -315,28 +229,6 @@ def run_eos(task_type,jdata,mdata,ssh_sess):
     #lammps
     elif task_type in lammps_task_type:
         mdata = decide_model_devi_machine(mdata)
-        lmp_exec = mdata['lmp_command']
-        group_size = mdata['model_devi_group_size']
-        resources = mdata['model_devi_resources']
-        machine=mdata['model_devi_machine']
-        machine_type = mdata['model_devi_machine']['machine_type']
-        command = lmp_exec + " -i lammps.in"
-        command = cmd_append_log(command, "model_devi.log")
-
-        run_tasks_ = []
-        for ii in all_task:
-            fres = os.path.join(ii, 'log.lammps')
-            if os.path.isfile(fres) :
-                with open(fres, 'r') as fp :
-                    lines = fp.read().split('\n')
-                flag=False
-                for jj in lines:
-                    if ("Final energy per atoms" in jj) and (not 'print' in jj):
-                        flag=True
-                if not flag:
-                    run_tasks_.append(ii)
-            else :
-                run_tasks_.append(ii)
 
         fp_params = jdata['lammps_params']
         model_dir = fp_params['model_dir']
@@ -350,14 +242,16 @@ def run_eos(task_type,jdata,mdata,ssh_sess):
         forward_files = ['conf.lmp', 'lammps.in']+model_name
         backward_files = ['log.lammps', 'model_devi.log']
         common_files=['lammps.in']+model_name
-                
+
         if len(model_name)>1 and task_type == 'deepmd':
             backward_files = backward_files + ['model_devi.out']
 
     else:
         raise RuntimeError ("unknow task %s, something wrong" % task_type)
 
-    run_tasks = [os.path.basename(ii) for ii in run_tasks_]
+    run_tasks = util.collect_task(all_task,task_type)
+
+    machine,machine_type,ssh_sess,resources,command,group_size=util.get_machine_info(mdata,task_type)
     _run(machine,
          machine_type,
          ssh_sess,
@@ -374,10 +268,10 @@ def cmpt_eos(task_type,jdata,mdata):
     conf_dir=jdata['conf_dir']
     #vasp
     if task_type == "vasp":
-        cmpt_01_eos.comput_vasp_eos(jdata, conf_dir)   
-    #lammps             
+        cmpt_01_eos.comput_vasp_eos(jdata, conf_dir)
+    #lammps
     elif task_type in lammps_task_type:
-        cmpt_01_eos.comput_lmp_eos(conf_dir, task_type)
+        cmpt_01_eos.comput_lmp_eos(jdata, conf_dir, task_type)
     else :
         raise RuntimeError("unknow task ", task_type)
 
@@ -394,32 +288,15 @@ def gen_elastic(task_type,jdata,mdata):
         raise RuntimeError ("unknow task %s, something wrong" % task_type)
     os.chdir(cwd)
 
-def run_elastic(task_type,jdata,mdata,ssh_sess):
-    work_path=make_work_path(jdata,'02.elastic',False,False,False)
-    print(work_path)
-    
+def run_elastic(task_type,jdata,mdata):
+    work_path=util.make_work_path(jdata,'02.elastic',False,False,False)
+
     all_task = glob.glob(os.path.join(work_path, "dfm-*"))
     all_task.sort()
-    
+
     #vasp
     if task_type == "vasp":
         mdata=decide_fp_machine(mdata)
-        vasp_exec=mdata['fp_command']
-        group_size = mdata['fp_group_size']
-        resources = mdata['fp_resources']
-        machine=mdata['fp_machine']
-        machine_type = mdata['fp_machine']['machine_type']
-        command = vasp_exec
-        command = cmd_append_log(command, "log")
-
-        run_tasks_ = []
-        for ii in all_task:
-            fres = os.path.join(ii, 'OUTCAR')
-            if os.path.isfile(fres) :
-                if not vasp.check_finished(fres):
-                    run_tasks_.append(ii)
-            else :
-                run_tasks_.append(ii)
 
         forward_files = ['INCAR', 'POSCAR','POTCAR','KPOINTS']
         backward_files = ['OUTCAR','CONTCAR','OSZICAR']
@@ -428,28 +305,6 @@ def run_elastic(task_type,jdata,mdata,ssh_sess):
     #lammps
     elif task_type in lammps_task_type:
         mdata = decide_model_devi_machine(mdata)
-        lmp_exec = mdata['lmp_command']
-        group_size = mdata['model_devi_group_size']
-        resources = mdata['model_devi_resources']
-        machine=mdata['model_devi_machine']
-        machine_type = mdata['model_devi_machine']['machine_type']
-        command = lmp_exec + " -i lammps.in"
-        command = cmd_append_log(command, "model_devi.log")
-
-        run_tasks_ = []
-        for ii in all_task:
-            fres = os.path.join(ii, 'log.lammps')
-            if os.path.isfile(fres) :
-                with open(fres, 'r') as fp :
-                    lines = fp.read().split('\n')
-                flag=False
-                for jj in lines:
-                    if ('Final Stress' in jj) and (not 'print' in jj):
-                        flag=True
-                if not flag:
-                    run_tasks_.append(ii)
-            else :
-                run_tasks_.append(ii)
 
         fp_params = jdata['lammps_params']
         model_dir = fp_params['model_dir']
@@ -463,14 +318,15 @@ def run_elastic(task_type,jdata,mdata,ssh_sess):
         forward_files = ['conf.lmp', 'lammps.in','strain.out']+model_name
         backward_files = ['log.lammps', 'model_devi.log']
         common_files=['lammps.in']+model_name
-                
+
         if len(model_name)>1 and task_type == 'deepmd':
             backward_files = backward_files + ['model_devi.out']
 
     else:
         raise RuntimeError ("unknow task %s, something wrong" % task_type)
-        
-    run_tasks = [os.path.basename(ii) for ii in run_tasks_]
+
+    run_tasks = util.collect_task(all_task,task_type)
+    machine,machine_type,ssh_sess,resources,command,group_size=util.get_machine_info(mdata,task_type)
     _run(machine,
          machine_type,
          ssh_sess,
@@ -482,16 +338,16 @@ def run_elastic(task_type,jdata,mdata,ssh_sess):
          common_files,
          forward_files,
          backward_files)
-    
+
 def cmpt_elastic(task_type,jdata,mdata):
     conf_dir=jdata['conf_dir']
     if task_type == "vasp":
-        cmpt_02_elastic.cmpt_vasp(jdata, conf_dir)               
+        cmpt_02_elastic.cmpt_vasp(jdata, conf_dir)
     elif task_type in lammps_task_type:
         cmpt_02_elastic.cmpt_deepmd_lammps(jdata, conf_dir, task_type)
     else :
         raise RuntimeError ("unknow task %s, something wrong" % task_type)
-    
+
 def gen_vacancy(task_type,jdata,mdata):
     conf_dir=jdata['conf_dir']
     supercell=jdata['supercell']
@@ -506,31 +362,15 @@ def gen_vacancy(task_type,jdata,mdata):
         raise RuntimeError("unknow task ", task_type)
     os.chdir(cwd)
 
-def run_vacancy(task_type,jdata,mdata,ssh_sess):
+def run_vacancy(task_type,jdata,mdata):
 
-    work_path=make_work_path(jdata,'03.vacancy',False,False,False)
+    work_path=util.make_work_path(jdata,'03.vacancy',False,False,False)
     all_task = glob.glob(os.path.join(work_path,'struct-*'))
-    
+
     #vasp
     if task_type == "vasp":
         mdata=decide_fp_machine(mdata)
-        vasp_exec=mdata['fp_command']
-        group_size = mdata['fp_group_size']
-        resources = mdata['fp_resources']
-        machine=mdata['fp_machine']
-        machine_type = mdata['fp_machine']['machine_type']
-        command = vasp_exec
-        command = cmd_append_log(command, "log")
 
-        run_tasks_ = []
-        for ii in all_task:
-            fres = os.path.join(ii, 'OUTCAR')
-            if os.path.isfile(fres) :
-                if not vasp.check_finished(fres):
-                    run_tasks_.append(ii)
-            else :
-                run_tasks_.append(ii)
-        
         forward_files = ['INCAR', 'POSCAR','POTCAR']
         backward_files = ['OUTCAR','OSZICAR']
         common_files=['INCAR','POTCAR']
@@ -538,29 +378,7 @@ def run_vacancy(task_type,jdata,mdata,ssh_sess):
     #lammps
     elif task_type in lammps_task_type:
         mdata = decide_model_devi_machine(mdata)
-        lmp_exec = mdata['lmp_command']
-        group_size = mdata['model_devi_group_size']
-        resources = mdata['model_devi_resources']
-        machine=mdata['model_devi_machine']
-        machine_type = mdata['model_devi_machine']['machine_type']
-        command = lmp_exec + " -i lammps.in"
-        command = cmd_append_log(command, "model_devi.log")
 
-        run_tasks_ = []
-        for ii in all_task:
-            fres = os.path.join(ii, 'log.lammps')
-            if os.path.isfile(fres) :
-                with open(fres, 'r') as fp :
-                    lines = fp.read().split('\n')
-                flag=False
-                for jj in lines:
-                    if ("Final energy per atoms" in jj) and (not 'print' in jj):
-                        flag=True
-                if not flag:
-                    run_tasks_.append(ii)
-            else :
-                run_tasks_.append(ii)
-        
         fp_params = jdata['lammps_params']
         model_dir = fp_params['model_dir']
         model_dir = os.path.abspath(model_dir)
@@ -580,8 +398,9 @@ def run_vacancy(task_type,jdata,mdata,ssh_sess):
 
     else:
         raise RuntimeError ("unknow task %s, something wrong" % task_type)
-        
-    run_tasks = [os.path.basename(ii) for ii in run_tasks_]
+
+    run_tasks = util.collect_task(all_task,task_type)
+    machine,machine_type,ssh_sess,resources,command,group_size=util.get_machine_info(mdata,task_type)
     _run(machine,
          machine_type,
          ssh_sess,
@@ -599,7 +418,7 @@ def cmpt_vacancy(task_type,jdata,mdata):
     supercell=jdata['supercell']
     #vasp
     if task_type == "vasp":
-        cmpt_03_vacancy.cmpt_vasp(jdata, conf_dir, supercell)               
+        cmpt_03_vacancy.cmpt_vasp(jdata, conf_dir, supercell)
     #lammps
     elif task_type in lammps_task_type:
         cmpt_03_vacancy.cmpt_deepmd_lammps(jdata, conf_dir, supercell, task_type)
@@ -625,32 +444,16 @@ def gen_interstitial(task_type,jdata,mdata):
         raise RuntimeError("unknow task ", task_type)
     os.chdir(cwd)
 
-def run_interstitial(task_type,jdata,mdata,ssh_sess):
+def run_interstitial(task_type,jdata,mdata):
 
     reprod_opt=jdata['reprod-opt']
-    work_path=make_work_path(jdata,'04.interstitial',reprod_opt,False,False)
+    work_path=util.make_work_path(jdata,'04.interstitial',reprod_opt,False,False)
     all_task = glob.glob(os.path.join(work_path,'struct-*'))
-    
+
     #vasp
     if task_type == "vasp":
         mdata=decide_fp_machine(mdata)
-        vasp_exec=mdata['fp_command']
-        group_size = mdata['fp_group_size']
-        resources = mdata['fp_resources']
-        machine=mdata['fp_machine']
-        machine_type = mdata['fp_machine']['machine_type']
-        command = vasp_exec
-        command = cmd_append_log(command, "log")
 
-        run_tasks_ = []
-        for ii in all_task:
-            fres = os.path.join(ii, 'OUTCAR')
-            if os.path.isfile(fres) :
-                if not vasp.check_finished(fres):
-                    run_tasks_.append(ii)
-            else :
-                run_tasks_.append(ii)
-        
         forward_files = ['INCAR', 'POSCAR','POTCAR']
         backward_files = ['OUTCAR','XDATCAR','OSZICAR']
         common_files=['INCAR']
@@ -658,14 +461,7 @@ def run_interstitial(task_type,jdata,mdata,ssh_sess):
     #lammps
     elif task_type in lammps_task_type:
         mdata = decide_model_devi_machine(mdata)
-        lmp_exec = mdata['lmp_command']
-        group_size = mdata['model_devi_group_size']
-        resources = mdata['model_devi_resources']
-        machine=mdata['model_devi_machine']
-        machine_type = mdata['model_devi_machine']['machine_type']
-        command = lmp_exec + " -i lammps.in"
-        command = cmd_append_log(command, "model_devi.log")
-        
+
         if reprod_opt:
             all_frame=[]
             for ii in all_task:
@@ -677,13 +473,7 @@ def run_interstitial(task_type,jdata,mdata,ssh_sess):
         for ii in all_task:
             fres = os.path.join(ii, 'log.lammps')
             if os.path.isfile(fres) :
-                with open(fres, 'r') as fp :
-                    lines = fp.read().split('\n')
-                flag=False
-                for jj in lines:
-                    if ("Final energy per atoms" in jj) and (not 'print' in jj):
-                        flag=True
-                if not flag:
+                if not lammps.check_finished(fres):
                     run_tasks_.append(ii)
             else :
                 run_tasks_.append(ii)
@@ -700,13 +490,15 @@ def run_interstitial(task_type,jdata,mdata,ssh_sess):
         forward_files = ['conf.lmp', 'lammps.in']+model_name
         backward_files = ['log.lammps', 'model_devi.log']
         common_files=['lammps.in']+model_name
-                
+
         if len(model_name)>1 and task_type == 'deepmd':
             backward_files = backward_files + ['model_devi.out']
 
     else:
         raise RuntimeError ("unknow task %s, something wrong" % task_type)
 
+    machine,machine_type,ssh_sess,resources,command,group_size=util.get_machine_info(mdata,task_type)
+
     if reprod_opt:
         for ii in work_path:
             run_tasks=[]
@@ -716,7 +508,7 @@ def run_interstitial(task_type,jdata,mdata,ssh_sess):
             _run(machine,
              machine_type,
              ssh_sess,
-             resources, 
+             resources,
              command,
              ii,
              run_tasks,
@@ -725,7 +517,7 @@ def run_interstitial(task_type,jdata,mdata,ssh_sess):
              forward_files,
              backward_files)
     else:
-        run_tasks = [os.path.basename(ii) for ii in run_tasks_]
+        run_tasks = util.collect_task(all_task,task_type)
         _run(machine,
              machine_type,
              ssh_sess,
@@ -774,32 +566,15 @@ def gen_surf(task_type,jdata,mdata):
         raise RuntimeError("unknow task ", task_type)
     os.chdir(cwd)
 
-def run_surf(task_type,jdata,mdata,ssh_sess):
+def run_surf(task_type,jdata,mdata):
     static=jdata['static-opt']
-    work_path=make_work_path(jdata,'05.surf',False,static,False)
-    
+    work_path=util.make_work_path(jdata,'05.surf',False,static,False)
+
     all_task = glob.glob(os.path.join(work_path,'struct-*'))
-     
+
     #vasp
     if task_type == "vasp":
         mdata=decide_fp_machine(mdata)
-        vasp_exec=mdata['fp_command']
-        group_size = mdata['fp_group_size']
-        resources = mdata['fp_resources']
-        machine=mdata['fp_machine']
-        machine_type = mdata['fp_machine']['machine_type']
-        command = vasp_exec
-        command = cmd_append_log(command, "log")
-
-        run_tasks_ = []
-        for ii in all_task:
-            fres = os.path.join(ii, 'OUTCAR')
-            if os.path.isfile(fres) :
-                if not vasp.check_finished(fres):
-                    run_tasks_.append(ii)
-            else :
-                run_tasks_.append(ii)
-            
 
         forward_files = ['INCAR', 'POSCAR','POTCAR']
         backward_files = ['OUTCAR','OSZICAR']
@@ -808,28 +583,6 @@ def run_surf(task_type,jdata,mdata,ssh_sess):
     #lammps
     elif task_type in lammps_task_type:
         mdata = decide_model_devi_machine(mdata)
-        lmp_exec = mdata['lmp_command']
-        group_size = mdata['model_devi_group_size']
-        resources = mdata['model_devi_resources']
-        machine=mdata['model_devi_machine']
-        machine_type = mdata['model_devi_machine']['machine_type']
-        command = lmp_exec + " -i lammps.in"
-        command = cmd_append_log(command, "model_devi.log")
-
-        run_tasks_ = []
-        for ii in all_task:
-            fres = os.path.join(ii, 'log.lammps')
-            if os.path.isfile(fres) :
-                with open(fres, 'r') as fp :
-                    lines = fp.read().split('\n')
-                flag=False
-                for jj in lines:
-                    if ("Final energy per atoms" in jj) and (not 'print' in jj):
-                        flag=True
-                if not flag:
-                    run_tasks_.append(ii)
-            else :
-                run_tasks_.append(ii)
 
         fp_params = jdata['lammps_params']
         model_dir = fp_params['model_dir']
@@ -843,14 +596,15 @@ def run_surf(task_type,jdata,mdata,ssh_sess):
         forward_files = ['conf.lmp', 'lammps.in']+model_name
         backward_files = ['log.lammps','model_devi.log']
         common_files=['lammps.in']+model_name
-                
+
         if len(model_name)>1 and task_type == 'deepmd':
             backward_files = backward_files + ['model_devi.out']
 
     else:
         raise RuntimeError ("unknow task %s, something wrong" % task_type)
-    
-    run_tasks = [os.path.basename(ii) for ii in run_tasks_]
+
+    run_tasks = util.collect_task(all_task,task_type)
+    machine,machine_type,ssh_sess,resources,command,group_size=util.get_machine_info(mdata,task_type)
     _run(machine,
          machine_type,
          ssh_sess,
@@ -869,8 +623,8 @@ def cmpt_surf(task_type,jdata,mdata):
     cwd=os.getcwd()
     #vasp
     if task_type == "vasp":
-        cmpt_05_surf.cmpt_vasp(jdata, conf_dir, static = static_opt) 
-    #lammps        
+        cmpt_05_surf.cmpt_vasp(jdata, conf_dir, static = static_opt)
+    #lammps
     elif task_type in lammps_task_type :
         if static_opt:
             task_name =task_type+'-static'
@@ -894,33 +648,18 @@ def gen_phonon(task_type,jdata,mdata):
         raise RuntimeError("unknow task ", task_type)
     os.chdir(cwd)
 
-def run_phonon(task_type,jdata,mdata,ssh_sess):
+def run_phonon(task_type,jdata,mdata):
     user= ('user_incar' in jdata.keys())
-    work_path=make_work_path(jdata,'06.phonon',False,False,user)
-    
+    work_path=util.make_work_path(jdata,'06.phonon',False,False,user)
+
     all_task = glob.glob(os.path.join(work_path,'.'))
-     
+
     #vasp
     if task_type == "vasp":
         mdata=decide_fp_machine(mdata)
-        vasp_exec=mdata['fp_command']
-        group_size = mdata['fp_group_size']
-        resources = mdata['fp_resources']
-        machine=mdata['fp_machine']
-        machine_type = mdata['fp_machine']['machine_type']
-        command = vasp_exec
-        command = cmd_append_log(command, "log")
+        machine,machine_type,ssh_sess,resources,command,group_size=util.get_machine_info(mdata,task_type)
 
-        run_tasks_ = []
-        for ii in all_task:
-            fres = os.path.join(ii, 'OUTCAR')
-            if os.path.isfile(fres) :
-                if not vasp.check_finished(fres):
-                    run_tasks_.append(ii)
-            else :
-                run_tasks_.append(ii)
-            
-        run_tasks = [os.path.basename(ii) for ii in run_tasks_]
+        run_tasks = util.collect_task(all_task,task_type)
         forward_files = ['INCAR', 'POTCAR','KPOINTS']
         backward_files = ['OUTCAR','OSZICAR','vasprun.xml']
         common_files=['POSCAR']
@@ -947,13 +686,13 @@ def cmpt_phonon(task_type,jdata,mdata):
     cwd=os.getcwd()
     #vasp
     if task_type == "vasp":
-        cmpt_06_phonon.cmpt_vasp(jdata, conf_dir)   
-    #lammps                
+        cmpt_06_phonon.cmpt_vasp(jdata, conf_dir)
+    #lammps
     elif task_type in lammps_task_type :
         cmpt_06_phonon.cmpt_lammps(jdata,conf_dir, task_type)
     else :
         raise RuntimeError("unknow task ", task_type)
-    os.chdir(cwd)      
+    os.chdir(cwd)
 
 def run_task (json_file, machine_file) :
     with open (json_file, 'r') as fp :
@@ -963,22 +702,6 @@ def run_task (json_file, machine_file) :
 
     record = "record.auto_test"
 
-    model_devi_mdata  = decide_model_devi_machine(mdata)
-    model_devi_machine = model_devi_mdata['model_devi_machine']    
-    if ('machine_type' in model_devi_machine) and  \
-       (model_devi_machine['machine_type'] == 'ucloud'):
-        model_devi_ssh_sess = None
-    else :
-        model_devi_ssh_sess = SSHSession(model_devi_machine)
-    
-    fp_mdata=decide_fp_machine(mdata)
-    fp_machine = fp_mdata['fp_machine']    
-    if ('machine_type' in fp_machine) and  \
-       (fp_machine['machine_type'] == 'ucloud'):
-        fp_ssh_sess = None
-    else :
-        fp_ssh_sess = SSHSession(fp_machine)
-    
     confs = jdata['conf_dir']
     ele_list=[key for key in jdata['potcar_map'].keys()]
     key_id = jdata['key_id']
@@ -1001,52 +724,52 @@ def run_task (json_file, machine_file) :
                 gen_confs.gen_alloy(ele_list,key_id)
     #default task
     log_iter ("gen_equi", ii, "equi")
-    gen_equi (ii, jdata, mdata) 
+    gen_equi (ii, jdata, mdata)
     log_iter ("run_equi", ii, "equi")
-    run_equi  (ii, jdata, mdata,model_devi_ssh_sess)
+    run_equi  (ii, jdata, mdata)
     log_iter ("cmpt_equi", ii,"equi")
     cmpt_equi (ii, jdata, mdata)
     if  jj == "eos" or jj=="all":
         log_iter ("gen_eos", ii, "eos")
-        gen_eos (ii, jdata, mdata) 
+        gen_eos (ii, jdata, mdata)
         log_iter ("run_eos", ii, "eos")
-        run_eos  (ii, jdata, mdata,model_devi_ssh_sess)
+        run_eos  (ii, jdata, mdata)
         log_iter ("cmpt_eos", ii, "eos")
         cmpt_eos (ii, jdata, mdata)
     if jj=="elastic" or jj=="all":
         log_iter ("gen_elastic", ii, "elastic")
-        gen_elastic (ii, jdata, mdata) 
+        gen_elastic (ii, jdata, mdata)
         log_iter ("run_elastic", ii, "elastic")
-        run_elastic  (ii, jdata, mdata,model_devi_ssh_sess)
+        run_elastic  (ii, jdata, mdata)
         log_iter ("cmpt_elastic", ii, "elastic")
         cmpt_elastic (ii, jdata, mdata)
     if jj=="vacancy" or jj=="all":
         log_iter ("gen_vacancy", ii, "vacancy")
-        gen_vacancy (ii, jdata, mdata) 
+        gen_vacancy (ii, jdata, mdata)
         log_iter ("run_vacancy", ii, "vacancy")
-        run_vacancy  (ii, jdata, mdata,model_devi_ssh_sess)
+        run_vacancy  (ii, jdata, mdata)
         log_iter ("cmpt_vacancy", ii, "vacancy")
         cmpt_vacancy (ii, jdata, mdata)
     if jj=="interstitial" or jj=="all":
         log_iter ("gen_interstitial", ii, "interstitial")
-        gen_interstitial (ii, jdata, mdata) 
+        gen_interstitial (ii, jdata, mdata)
         log_iter ("run_interstitial", ii, "interstitial")
-        run_interstitial  (ii, jdata, mdata,model_devi_ssh_sess)
+        run_interstitial  (ii, jdata, mdata)
         log_iter ("cmpt_interstitial", ii, "interstitial")
         cmpt_interstitial (ii, jdata, mdata)
     if jj=="surf" or jj=="all":
         log_iter ("gen_surf", ii, "surf")
-        gen_surf (ii, jdata, mdata) 
+        gen_surf (ii, jdata, mdata)
         log_iter ("run_surf", ii, "surf")
-        run_surf  (ii, jdata, mdata,model_devi_ssh_sess)
+        run_surf  (ii, jdata, mdata)
         log_iter ("cmpt_surf", ii, "surf")
         cmpt_surf (ii, jdata, mdata)
     '''
     if jj=="phonon":
         log_iter ("gen_phonon", ii, "phonon")
-        gen_phonon (ii, jdata, mdata) 
+        gen_phonon (ii, jdata, mdata)
         log_iter ("run_phonon", ii, "phonon")
-        run_phonon  (ii, jdata, mdata,model_devi_ssh_sess)
+        run_phonon  (ii, jdata, mdata)
         log_iter ("cmpt_phonon", ii, "phonon")
         cmpt_phonon (ii, jdata, mdata)
     '''
@@ -1060,9 +783,9 @@ def gen_test(args):
 
 def _main () :
     parser = argparse.ArgumentParser()
-    parser.add_argument("PARAM", type=str, 
+    parser.add_argument("PARAM", type=str,
                         help="The parameters of the generator")
-    parser.add_argument("MACHINE", type=str, 
+    parser.add_argument("MACHINE", type=str,
                         help="The settings of the machine running the generator")
     args = parser.parse_args()
 
diff --git a/dpgen/data/gen.py b/dpgen/data/gen.py
index 37cc9090f..c8e98ff54 100644
--- a/dpgen/data/gen.py
+++ b/dpgen/data/gen.py
@@ -1,6 +1,7 @@
 #!/usr/bin/env python3 
 
 import os
+import re
 import sys
 import argparse
 import glob
@@ -13,8 +14,6 @@
 import dpdata
 import numpy as np
 from dpgen import dlog
-import os,json,shutil,re,glob,argparse,dpdata
-import numpy as np
 import subprocess as sp
 import dpgen.data.tools.hcp as hcp
 import dpgen.data.tools.fcc as fcc
@@ -22,9 +21,9 @@
 import dpgen.data.tools.diamond as diamond
 import dpgen.data.tools.sc as sc
 from pymatgen import Structure
-from dpgen.remote.decide_machine import decide_train_machine, decide_fp_machine, decide_model_devi_machine
-from dpgen.remote.RemoteJob import SSHSession, JobStatus, SlurmJob, PBSJob, CloudMachineJob
+from dpgen.remote.decide_machine import  decide_fp_machine
 from dpgen import ROOT_PATH
+from dpgen.dispatcher.Dispatcher import Dispatcher, make_dispatcher
 
 
 
@@ -289,19 +288,7 @@ def place_element (jdata) :
 def make_vasp_relax (jdata, mdata) :
     out_dir = jdata['out_dir']
     potcars = jdata['potcars']
-    #encut = jdata['encut']
-    #kspacing = jdata['kspacing_relax']
-    #kgamma = jdata['kgamma']
-    #ismear = 1
-    #if 'ismear' in jdata :
-    #    ismear = jdata['ismear']
-    #sigma = 0.2
-    #if 'sigma' in jdata :
-    #    sigma = jdata['sigma']
     cwd = os.getcwd()
-
-    #vasp_dir = os.path.join(cwd, 'vasp.in')
-
     work_dir = os.path.join(out_dir, global_dirname_02)
     assert (os.path.isdir(work_dir))
     work_dir = os.path.abspath(work_dir)
@@ -325,15 +312,6 @@ def make_vasp_relax (jdata, mdata) :
                 outfile.write(infile.read())
     
     os.chdir(work_dir)
-    #replace('INCAR', 'ENCUT=.*', 'ENCUT=%f' % encut)
-    #replace('INCAR', 'ISIF=.*', 'ISIF=3')
-    #replace('INCAR', 'KSPACING=.*from dpgen.remote.decide_machine import decide_train_machine, decide_fp_machine, decide_model_devi_machine', 'KSPACING=%f' % kspacing)
-    #if kgamma :
-    #    replace('INCAR', 'KGAMMA=.*', 'KGAMMA=T')
-    #else :
-    #    replace('INCAR', 'KGAMMA=.*', 'KGAMMA=F')
-    #replace('INCAR', 'ISMEAR=.*', 'ISMEAR=%d' % ismear)
-    #replace('INCAR', 'SIGMA=.*', 'SIGMA=%f' % sigma)
     
     sys_list = glob.glob('sys-*')
     for ss in sys_list:
@@ -437,8 +415,6 @@ def make_vasp_md(jdata) :
     md_nstep = jdata['md_nstep']
 
     cwd = os.getcwd()
-    #vasp_dir = os.path.join(cwd, 'vasp.in')
-    #vasp_dir = os.path.join(cwd, vasp_dir)
     path_ps = os.path.join(out_dir, global_dirname_03)
     path_ps = os.path.abspath(path_ps)
     assert(os.path.isdir(path_ps))
@@ -457,18 +433,6 @@ def make_vasp_md(jdata) :
             with open(fname) as infile:
                 outfile.write(infile.read())
     os.chdir(path_md)
-    #replace('INCAR', 'ENCUT=.*', 'ENCUT=%f' % encut)
-    #replace('INCAR', 'ISIF=.*', 'ISIF=2')
-    #replace('INCAR', 'KSPACING=.*', 'KSPACING=%f' % kspacing)
-    #if kgamma :
-    #    replace('INCAR', 'KGAMMA=.*', 'KGAMMA=T')
-    #else :
-    #    replace('INCAR', 'KGAMMA=.*', 'KGAMMA=F')    
-    #replace('INCAR', 'NSW=.*', 'NSW=%d' % md_nstep)
-    #replace('INCAR', 'TEBEG=.*', 'TEBEG=%d' % md_temp)
-    #replace('INCAR', 'TEEND=.*', 'TEEND=%d' % md_temp)
-    #replace('INCAR', 'ISMEAR=.*', 'ISMEAR=%d' % ismear)
-    #replace('INCAR', 'SIGMA=.*', 'SIGMA=%f' % sigma)
     os.chdir(cwd)    
 
     for ii in sys_ps :
@@ -567,46 +531,12 @@ def _vasp_check_fin (ii) :
     else :
         return False
     return True
-def _group_slurm_jobs(ssh_sess,
-                      resources,
-                      command,
-                      work_path,
-                      tasks,
-                      group_size,
-                      forward_common_files,
-                      forward_task_files,
-                      backward_task_files,
-                      remote_job = SlurmJob) :
-    task_chunks = [
-        [j for j in tasks[i:i + group_size]] \
-        for i in range(0, len(tasks), group_size)
-    ]
-    job_list = []
-    for chunk in task_chunks :
-        rjob = remote_job(ssh_sess, work_path)
-        rjob.upload('.',  forward_common_files)
-        rjob.upload(chunk, forward_task_files)
-        rjob.submit(chunk, command, resources = resources)
-        job_list.append(rjob)
-
-    job_fin = [False for ii in job_list]
-    while not all(job_fin) :
-        for idx,rjob in enumerate(job_list) :
-            if not job_fin[idx] :
-                status = rjob.check_status()
-                if status == JobStatus.terminated :
-                    raise RuntimeError("find unsuccessfully terminated job in %s" % rjob.get_job_root())
-                elif status == JobStatus.finished :
-                    rjob.download(task_chunks[idx], backward_task_files)
-                    rjob.clean()
-                    job_fin[idx] = True
-        time.sleep(10)
-
-def run_vasp_relax(jdata, mdata, ssh_sess):
+
+def run_vasp_relax(jdata, mdata, dispatcher):
     fp_command = mdata['fp_command']
     fp_group_size = mdata['fp_group_size']
     fp_resources = mdata['fp_resources']
-    machine_type = mdata['fp_machine']['machine_type']
+    #machine_type = mdata['fp_machine']['machine_type']
     work_dir = os.path.join(jdata['out_dir'], global_dirname_02)
     
     forward_files = ["POSCAR", "INCAR", "POTCAR"]
@@ -622,29 +552,27 @@ def run_vasp_relax(jdata, mdata, ssh_sess):
     if len(relax_tasks) == 0:
         return
 
-    relax_run_tasks = []
+    relax_run_tasks = relax_tasks
     for ii in relax_tasks : 
         if not _vasp_check_fin(ii):
             relax_run_tasks.append(ii)
     run_tasks = [os.path.basename(ii) for ii in relax_run_tasks]
 
     #dlog.info(run_tasks)
-    assert (machine_type == "slurm" or machine_type =="Slurm"), "Currently only support for Slurm!"
-    _group_slurm_jobs(ssh_sess,
-                           fp_resources,
-                           fp_command,
-                           work_dir,
-                           run_tasks,
-                           fp_group_size,
-                           forward_common_files,
-                           forward_files,
-                           backward_files)
-
-def run_vasp_md(jdata, mdata, ssh_sess):
+    dispatcher.run_jobs(fp_resources,
+                       [fp_command],
+                       work_dir,
+                       run_tasks,
+                       fp_group_size,
+                       forward_common_files,
+                       forward_files,
+                       backward_files)
+
+def run_vasp_md(jdata, mdata, dispatcher):
     fp_command = mdata['fp_command']
     fp_group_size = mdata['fp_group_size']
     fp_resources = mdata['fp_resources']
-    machine_type = mdata['fp_machine']['machine_type']
+    #machine_type = mdata['fp_machine']['machine_type']
     work_dir = os.path.join(jdata['out_dir'], global_dirname_04)
     scale = jdata['scale']   
     pert_numb = jdata['pert_numb'] 
@@ -667,31 +595,23 @@ def run_vasp_md(jdata, mdata, ssh_sess):
     if len(md_tasks) == 0:
         return
 
-    md_run_tasks = []
-    for ii in md_tasks : 
-        if not _vasp_check_fin(ii):
-            md_run_tasks.append(ii)
-
+    md_run_tasks = md_tasks
+    #for ii in md_tasks : 
+    #    if not _vasp_check_fin(ii):
+    #        md_run_tasks.append(ii)
 
     run_tasks = [ii.replace(work_dir+"/", "") for ii in md_run_tasks]
     #dlog.info("md_work_dir", work_dir)
     #dlog.info("run_tasks",run_tasks)
 
-    assert (machine_type == "slurm" or machine_type =="Slurm"), "Currently only support for Slurm!"
-    _group_slurm_jobs(ssh_sess,
-                           fp_resources,
-                           fp_command,
-                           work_dir,
-                           run_tasks,
-                           fp_group_size,
-                           forward_common_files,
-                           forward_files,
-                           backward_files)
-
-    
-
-
-
+    dispatcher.run_jobs(fp_resources,
+                       [fp_command],
+                       work_dir,
+                       run_tasks,
+                       fp_group_size,
+                       forward_common_files,
+                       forward_files,
+                       backward_files)
 
 def gen_init_bulk(args) :
     try:
@@ -711,8 +631,8 @@ def gen_init_bulk(args) :
     if args.MACHINE is not None:
        # Selecting a proper machine
        mdata = decide_fp_machine(mdata)
-       fp_machine = mdata['fp_machine']
-       fp_ssh_sess = SSHSession(fp_machine)  
+       disp = make_dispatcher(mdata["fp_machine"])
+
     # Decide work path
     out_dir = out_dir_name(jdata)
     jdata['out_dir'] = out_dir
@@ -768,7 +688,7 @@ def gen_init_bulk(args) :
                 place_element(jdata)
             if args.MACHINE is not None:
                make_vasp_relax(jdata, mdata)
-               run_vasp_relax(jdata, mdata, fp_ssh_sess)
+               run_vasp_relax(jdata, mdata, disp)
             else:
                make_vasp_relax(jdata, {"fp_resources":{}})
         elif stage == 2 :
@@ -779,113 +699,19 @@ def gen_init_bulk(args) :
             dlog.info("Current stage is 3, run a short md")
             make_vasp_md(jdata)
             if args.MACHINE is not None:
-               run_vasp_md(jdata, mdata, fp_ssh_sess)
+               run_vasp_md(jdata, mdata, disp)
         elif stage == 4 :
             dlog.info("Current stage is 4, collect data")
             coll_vasp_md(jdata)
         else :
             raise RuntimeError("unknown stage %d" % stage)
 
-def _main() :
+if __name__ == "__main__":
     parser = argparse.ArgumentParser(
-        description="gen init confs")
-    parser.add_argument('PARAM', type=str, 
+        description="Generating initial data for bulk systems.")
+    parser.add_argument('PARAM', type=str,
                         help="parameter file, json/yaml format")
-    parser.add_argument("MACHINE", type=str, default=None,nargs="?",
-                        help="The settings of the machine running the generator")
+    parser.add_argument('MACHINE', type=str,default=None,nargs="?",
+                        help="machine file, json/yaml format")
     args = parser.parse_args()
-
-    try:
-       import ruamel
-       from monty.serialization import loadfn,dumpfn
-       warnings.simplefilter('ignore', ruamel.yaml.error.MantissaNoDotYAML1_1Warning)
-       jdata=loadfn(args.PARAM)
-       if args.MACHINE is not None:
-          mdata=loadfn(args.MACHINE)
-    except:
-        with open (args.PARAM, 'r') as fp :
-            jdata = json.load (fp)
-        if args.MACHINE is not None:
-           with open (args.MACHINE, "r") as fp:
-               mdata = json.load(fp)
-    if args.MACHINE is not None:
-       # Selecting a proper machine
-       mdata = decide_fp_machine(mdata)
-       fp_machine = mdata['fp_machine']
-       fp_ssh_sess = SSHSession(fp_machine)  
-    # Decide work path
-    out_dir = out_dir_name(jdata)
-    jdata['out_dir'] = out_dir
-    dlog.info ("# working dir %s" % out_dir)
-    # Decide whether to use a given poscar
-    from_poscar = False 
-    if 'from_poscar' in jdata :
-        from_poscar = jdata['from_poscar']
-    # Verify md_nstep
-    md_nstep_jdata = jdata["md_nstep"]
-    try:
-        md_incar = jdata['md_incar']
-        if os.path.isfile(md_incar):
-            with open(md_incar , "r") as fr:
-                md_incar_lines = fr.readlines()
-            nsw_flag = False
-            for incar_line in md_incar_lines:
-                line = incar_line.split()
-                if "NSW" in line:
-                    nsw_flag = True
-                    nsw_steps = int(incar_line.split()[-1])
-                    break
-            #dlog.info("nsw_steps is", nsw_steps)
-            #dlog.info("md_nstep_jdata is", md_nstep_jdata)
-            if nsw_flag:
-                if (nsw_steps != md_nstep_jdata):
-                    dlog.info("WARNING: your set-up for MD steps in PARAM and md_incar are not consistent!")
-                    dlog.info("MD steps in PARAM is %d"%(md_nstep_jdata))
-                    dlog.info("MD steps in md_incar is %d"(nsw_steps))
-                    dlog.info("DP-GEN will use settings in md_incar!")
-                    jdata['md_nstep'] = nsw_steps
-    except:
-        pass
-    ## correct element name 
-    temp_elements = []
-    for ele in jdata['elements']:
-        temp_elements.append(ele[0].upper() + ele[1:])
-    jdata['elements'] = temp_elements
-    dlog.info("Elements are %s"%(' '.join(jdata['elements'])))
-
-    ## Iteration 
-    stage_list = [int(i) for i in jdata['stages']]
-    for stage in stage_list:
-        if stage == 1 :
-            dlog.info("Current stage is 1, relax")
-            create_path(out_dir)
-            shutil.copy2(args.PARAM, os.path.join(out_dir, 'param.json'))
-            if from_poscar :
-                make_super_cell_poscar(jdata)
-            else :
-                make_unit_cell(jdata)
-                make_super_cell(jdata)
-                place_element(jdata)
-
-            if args.MACHINE is not None:
-               make_vasp_relax(jdata, mdata)
-               run_vasp_relax(jdata, mdata, fp_ssh_sess)
-            else:
-               make_vasp_relax(jdata, {"fp_resources":{}})
-        elif stage == 2 :
-            dlog.info("Current stage is 2, perturb and scale")
-            make_scale(jdata)
-            pert_scaled(jdata)
-        elif stage == 3 :
-            dlog.info("Current stage is 3, run a short md")
-            make_vasp_md(jdata)
-            if args.MACHINE is not None:
-               run_vasp_md(jdata, mdata, fp_ssh_sess)
-        elif stage == 4 :
-            dlog.info("Current stage is 4, collect data")
-            coll_vasp_md(jdata)
-        else :
-            raise RuntimeError("unknown stage %d" % stage)
-    
-if __name__ == "__main__":
-    _main()
+    gen_init_bulk(args)
diff --git a/dpgen/data/param.json b/dpgen/data/jsons/param.json
similarity index 100%
rename from dpgen/data/param.json
rename to dpgen/data/jsons/param.json
diff --git a/dpgen/data/surf.py b/dpgen/data/surf.py
old mode 100755
new mode 100644
index 641511a9b..f28f6e3ba
--- a/dpgen/data/surf.py
+++ b/dpgen/data/surf.py
@@ -11,10 +11,14 @@
 from dpgen import dlog
 import time
 from dpgen import ROOT_PATH
-from dpgen.remote.decide_machine import decide_train_machine, decide_fp_machine, decide_model_devi_machine
-from dpgen.remote.RemoteJob import SSHSession, JobStatus, SlurmJob, PBSJob, CloudMachineJob
+from dpgen.remote.decide_machine import  decide_fp_machine
 from pymatgen.core.surface import SlabGenerator,generate_all_slabs, Structure
 from pymatgen.io.vasp import Poscar
+from dpgen.dispatcher.Dispatcher import Dispatcher, make_dispatcher
+#-----ASE-------
+from pymatgen.io.ase import AseAtomsAdaptor
+from ase.io import read
+from ase.build import general_surface
 
 def create_path (path) :
     path += '/'
@@ -195,10 +199,16 @@ def make_super_cell_pymatgen (jdata) :
     from_path = path_uc
     from_file = os.path.join(from_path, 'POSCAR.unit')
     ss = Structure.from_file(from_file)
+    # ase only support X type  element
+    for i in range(len(ss)):
+        ss[i]='X'
+    ss=AseAtomsAdaptor.get_atoms(ss)
+
 
     all_millers = jdata['millers']
     path_sc = os.path.join(out_dir, global_dirname_02)
-    z_min = jdata['z_min']
+    #z_min = jdata['z_min']
+    layer_numb = jdata['layer_numb']
     super_cell = jdata['super_cell']
 
     cwd = os.getcwd()    
@@ -211,11 +221,13 @@ def make_super_cell_pymatgen (jdata) :
             miller_str += str(ii)        
         path_cur_surf = create_path('surf-'+miller_str)
         os.chdir(path_cur_surf)
-        slabgen = SlabGenerator(ss, miller, z_min, 1e-3)
-        all_slabs = slabgen.get_slabs() 
+        #slabgen = SlabGenerator(ss, miller, z_min, 1e-3)
+        slab=general_surface.surface(ss,indices=miller,vacuum=1e-3,layers=layer_numb)
+        #all_slabs = slabgen.get_slabs() 
         dlog.info(os.getcwd())
-        dlog.info("Miller %s: The slab has %s termination, use the first one" %(str(miller), len(all_slabs)))
-        all_slabs[0].to('POSCAR', 'POSCAR')
+        #dlog.info("Miller %s: The slab has %s termination, use the first one" %(str(miller), len(all_slabs)))
+        #all_slabs[0].to('POSCAR', 'POSCAR')
+        slab.write('POSCAR',vasp5=True)
         if super_cell[0] > 1 or super_cell[1] > 1 :
             st=Structure.from_file('POSCAR')
             st.make_supercell([super_cell[0], super_cell[1], 1])
@@ -279,11 +291,7 @@ def place_element (jdata) :
 def make_vasp_relax (jdata) :
     out_dir = jdata['out_dir']
     potcars = jdata['potcars']
-    #encut = jdata['encut']
-    #kspacing = jdata['kspacing_relax']
-    #kgamma = jdata['kgamma']
     cwd = os.getcwd()
-    #vasp_dir = os.path.join(cwd, 'vasp.in')
 
     work_dir = os.path.join(out_dir, global_dirname_02)
     assert (os.path.isdir(work_dir))
@@ -301,13 +309,6 @@ def make_vasp_relax (jdata) :
                 outfile.write(infile.read())
     
     os.chdir(work_dir)
-    #replace('INCAR', 'ENCUT=.*', 'ENCUT=%f' % encut)
-    #replace('INCAR', 'ISIF=.*', 'ISIF=3')
-    #replace('INCAR', 'KSPACING=.*', 'KSPACING=%f' % kspacing)
-    #if kgamma :
-    #    replace('INCAR', 'KGAMMA=.*', 'KGAMMA=T')
-    #else :
-    #    replace('INCAR', 'KGAMMA=.*', 'KGAMMA=F')
     
     sys_list = glob.glob(os.path.join('surf-*', 'sys-*'))
     for ss in sys_list:
@@ -408,7 +409,7 @@ def pert_scaled(jdata) :
           tail_elongs = np.arange(mid_point, vacuum_max, vacuum_resol[1]).tolist()
           elongs = np.unique(head_elongs+tail_elongs).tolist()
        else:
-          raise RuntimeError("the length of vacuum_resol must equal 2")
+          raise RuntimeError("the length of vacuum_resol must equal 1 or 2")
           
     else:         
        vacuum_num = jdata['vacuum_numb']
@@ -472,41 +473,8 @@ def _vasp_check_fin (ii) :
     else :
         return False
     return True
-def _group_slurm_jobs(ssh_sess,
-                      resources,
-                      command,
-                      work_path,
-                      tasks,
-                      group_size,
-                      forward_common_files,
-                      forward_task_files,
-                      backward_task_files,
-                      remote_job = SlurmJob) :
-    task_chunks = [
-        [j for j in tasks[i:i + group_size]] \
-        for i in range(0, len(tasks), group_size)
-    ]
-    job_list = []
-    for chunk in task_chunks :
-        rjob = remote_job(ssh_sess, work_path)
-        rjob.upload('.',  forward_common_files)
-        rjob.upload(chunk, forward_task_files)
-        rjob.submit(chunk, command, resources = resources)
-        job_list.append(rjob)
-
-    job_fin = [False for ii in job_list]
-    while not all(job_fin) :
-        for idx,rjob in enumerate(job_list) :
-            if not job_fin[idx] :
-                status = rjob.check_status()
-                if status == JobStatus.terminated :
-                    raise RuntimeError("find unsuccessfully terminated job in %s" % rjob.get_job_root())
-                elif status == JobStatus.finished :
-                    rjob.download(task_chunks[idx], backward_task_files)
-                    rjob.clean()
-                    job_fin[idx] = True
-        time.sleep(10)
-def run_vasp_relax(jdata, mdata, ssh_sess):
+
+def run_vasp_relax(jdata, mdata, dispatcher):
     fp_command = mdata['fp_command']
     fp_group_size = mdata['fp_group_size']
     fp_resources = mdata['fp_resources']
@@ -533,16 +501,15 @@ def run_vasp_relax(jdata, mdata, ssh_sess):
     run_tasks = [ii.replace(work_dir+"/", "") for ii in relax_run_tasks]
 
     #dlog.info(run_tasks)
-    assert (machine_type == "slurm" or machine_type =="Slurm"), "Currently only support for Slurm!"
-    _group_slurm_jobs(ssh_sess,
-                           fp_resources,
-                           fp_command,
-                           work_dir,
-                           run_tasks,
-                           fp_group_size,
-                           forward_common_files,
-                           forward_files,
-                           backward_files)              
+    dispatcher.run_jobs(fp_resources,
+                       [fp_command],
+                       work_dir,
+                       run_tasks,
+                       fp_group_size,
+                       forward_common_files,
+                       forward_files,
+                       backward_files)
+
 def gen_init_surf(args):
     try:
        import ruamel
@@ -565,8 +532,8 @@ def gen_init_surf(args):
     if args.MACHINE is not None:
        # Decide a proper machine
        mdata = decide_fp_machine(mdata)
-       fp_machine = mdata['fp_machine']
-       fp_ssh_sess = SSHSession(fp_machine)  
+       disp = make_dispatcher(mdata["fp_machine"])
+
     #stage = args.STAGE
     stage_list = [int(i) for i in jdata['stages']]
     for stage in stage_list:
@@ -576,67 +543,19 @@ def gen_init_surf(args):
             place_element(jdata)
             make_vasp_relax(jdata)
             if args.MACHINE is not None:
-               run_vasp_relax(jdata, mdata, fp_ssh_sess)
-        # elif stage == 0 :
-        #     # create_path(out_dir)
-        #     # make_super_cell(jdata)
-        #     # place_element(jdata)
-        #     # make_vasp_relax(jdata)
-        #     # make_scale(jdata)
-        #     # pert_scaled(jdata)
-        #     # poscar_elong('POSCAR', 'POSCAR.out', 3)
-        #     pert_scaled(jdata)
+               run_vasp_relax(jdata, mdata, disp)
         elif stage == 2 :
             make_scale(jdata)
             pert_scaled(jdata)
         else :
             raise RuntimeError("unknown stage %d" % stage)
     
-def _main() :
-    parser = argparse.ArgumentParser(
-        description="gen init confs")
-    parser.add_argument('PARAM', type=str, 
-                        help="parameter file, json format")
-    parser.add_argument('STAGE', type=int,
-                        help="the stage of init, can be 1 or 2 "
-                        "1: Setup vasp jobs for relaxation. "
-                        "2: Collect vasp relaxed confs (if relax is not skiped). Perturb system. "
-    )
-    args = parser.parse_args()
-    try:
-       import ruamel
-       from monty.serialization import loadfn,dumpfn
-       warnings.simplefilter('ignore', ruamel.yaml.error.MantissaNoDotYAML1_1Warning)
-       jdata=loadfn(args.PARAM)
-    except:
-       with open (args.PARAM, 'r') as fp :
-           jdata = json.load (fp)
-
-    out_dir = out_dir_name(jdata)
-    jdata['out_dir'] = out_dir
-    dlog.info ("# working dir %s" % out_dir)
-
-    stage = args.STAGE
-
-    if stage == 1 :
-        create_path(out_dir)
-        make_super_cell_pymatgen(jdata)
-        place_element(jdata)
-        make_vasp_relax(jdata)
-    # elif stage == 0 :
-    #     # create_path(out_dir)
-    #     # make_super_cell(jdata)
-    #     # place_element(jdata)
-    #     # make_vasp_relax(jdata)
-    #     # make_scale(jdata)
-    #     # pert_scaled(jdata)
-    #     # poscar_elong('POSCAR', 'POSCAR.out', 3)
-    #     pert_scaled(jdata)
-    elif stage == 2 :
-        make_scale(jdata)
-        pert_scaled(jdata)
-    else :
-        raise RuntimeError("unknow stage %d" % stage)
-    
 if __name__ == "__main__":
-    _main()
+   parser = argparse.ArgumentParser(
+       description="Generating initial data for surface systems.")
+   parser.add_argument('PARAM', type=str, 
+                       help="parameter file, json/yaml format")
+   parser.add_argument('MACHINE', type=str,default=None,nargs="?",
+                       help="machine file, json/yaml format")
+   args = parser.parse_args()
+   gen_init_surf(args)
diff --git a/tests/generator/POTCAR.mg b/dpgen/data/tools/__init__.py
similarity index 100%
rename from tests/generator/POTCAR.mg
rename to dpgen/data/tools/__init__.py
diff --git a/dpgen/data/tools/bcc.py b/dpgen/data/tools/bcc.py
index 02b7d5d3a..e02483b32 100644
--- a/dpgen/data/tools/bcc.py
+++ b/dpgen/data/tools/bcc.py
@@ -9,7 +9,7 @@ def gen_box () :
 def poscar_unit (latt) :
     box = gen_box()
     ret  = ""
-    ret += "FCC : a = %f \n" % latt
+    ret += "BCC : a = %f \n" % latt
     ret += "%.16f\n" % (latt)
     ret += "%.16f %.16f %.16f\n" % (box[0][0], box[0][1], box[0][2])
     ret += "%.16f %.16f %.16f\n" % (box[1][0], box[1][1], box[1][2])
diff --git a/dpgen/database/run.py b/dpgen/database/run.py
index 5416bcfb9..7a524a459 100644
--- a/dpgen/database/run.py
+++ b/dpgen/database/run.py
@@ -4,6 +4,7 @@
 
 import os
 import time
+import json
 from uuid import uuid4
 from threading import Thread
 from glob import glob
@@ -13,31 +14,43 @@
 from dpgen.database.vasp import VaspInput
 from dpdata import System,LabeledSystem
 from monty.serialization import loadfn,dumpfn
+import numpy as np
+import traceback
 
 OUTPUT=SHORT_CMD+'_db.json'
-SUPPORTED_CACULATOR=['vasp','pwscf','siesta','gaussian']
+SUPPORTED_CACULATOR=['vasp','pwscf','gaussian']
 ITERS_PAT="iter.*/02.fp/task*"
 INIT_PAT="init/*/02.md/sys-*/scale-*/*"
 
 def db_run(args):
     dlog.info ("collecting data")
-    print(args.ID_PREFIX)
-    _main(args.PATH, args.CALCULATOR, args.OUTPUT,args.ID_PREFIX)
+    #print(args.ID_PREFIX)
+    _main(args.PARAM)
     dlog.info ("finished")
 
-def _main(path,calculator,output,id_prefix):
+def _main(param):
+    with open(param, "r") as fp:
+      jdata = json.load(fp)
+    calculator = jdata["calculator"]
+    path = jdata["path"]
+    calulator = jdata["calculator"]
+    output = jdata["output"]
+    config_info_dict = jdata["config_info_dict"]
+    id_prefix = jdata["id_prefix"]
+    skip_init = False
+    if "skip_init" in jdata:
+      skip_init = jdata["skip_init"]
+    ## The mapping from sys_info to sys_configs
     assert calculator.lower() in SUPPORTED_CACULATOR
     dlog.info('data collection from: %s'%path)
     if calculator == "vasp":
-        parsing_vasp(path,output,id_prefix)
+        parsing_vasp(path,config_info_dict,skip_init, output,id_prefix)
     elif calculator == 'gaussian': 
         parsing_gaussian(path,output)
-    elif calculator == "siesta":
-        parsing_siesta(path, output)
     else:
         parsing_pwscf(path,output)
 
-def parsing_vasp(path,output=OUTPUT,id_prefix=None):
+def parsing_vasp(path,config_info_dict, skip_init, output=OUTPUT,id_prefix=None):
     
     fp_iters=os.path.join(path,ITERS_PAT) 
     dlog.debug(fp_iters)
@@ -46,54 +59,103 @@ def parsing_vasp(path,output=OUTPUT,id_prefix=None):
     fp_init=os.path.join(path,INIT_PAT)
     dlog.debug(fp_init)
     f_fp_init=glob(fp_init)
-    dlog.info("len initialization data: %s"%len(f_fp_init))
-    entries=_parsing_vasp(f_fp_init,id_prefix,iters=False)
-    entries.extend(_parsing_vasp(f_fp_iters,id_prefix))
-    dlog.info("len collected data: %s"%len(entries))
-   
+    if skip_init:
+      entries = _parsing_vasp(f_fp_iters,config_info_dict, id_prefix)
+      dlog.info("len collected data: %s"%len(entries))
+    else:
+      dlog.info("len initialization data: %s"%len(f_fp_init))
+      entries=_parsing_vasp(f_fp_init,config_info_dict, id_prefix,iters=False)
+      entries.extend(_parsing_vasp(f_fp_iters,config_info_dict, id_prefix))
+      dlog.info("len collected data: %s"%len(entries))
+    #print(output)
+    #print(entries)
     dumpfn(entries,output,indent=4) 
 
-def _parsing_vasp(paths,id_prefix,iters=True):
+def _parsing_vasp(paths,config_info_dict, id_prefix,iters=True):
     entries=[]
     icount=0
+    if iters:
+      iter_record = []
+      iter_record_new = []
+      try:
+        with open ("record.database", "r") as f_record:
+          iter_record = [i.split()[0] for i in f_record.readlines()]
+        iter_record.sort()
+        dlog.info("iter_record")
+        dlog.info(iter_record)
+      except:
+        pass
     for path in paths:
+      try:
         f_outcar = os.path.join(path,'OUTCAR')
         f_job = os.path.join(path,'job.json')
-        
-        try: 
-           vi = VaspInput.from_directory(path)
-           if os.path.isfile(f_job):
-              attrib=loadfn(f_job)
-           else:
-              attrib={}
+        tmp_iter = path.split('/')[-3]
+        if (tmp_iter in iter_record) and (tmp_iter != iter_record[-1]):
+          continue
+        if tmp_iter not in iter_record_new:
+          iter_record_new.append(tmp_iter)
+        vi = VaspInput.from_directory(path)
+        if os.path.isfile(f_job):
+          attrib=loadfn(f_job)
+        else:
+          attrib={}
 
-           if iters and attrib:
-              tmp_=path.split('/')[-1]
-              iter_info=tmp_.split('.')[1]
-              task_info=tmp_.split('.')[-1]
-              attrib['iter_info']=iter_info
-              attrib['task_info']=task_info
-           else:
-              pass
-           comp=vi['POSCAR'].structure.composition
-           ls = LabeledSystem(f_outcar)
-           lss=ls.to_list()
-           for ls in lss:
-               if id_prefix:
-                  eid=id_prefix+"_"+str(icount)
-               else:
-                  eid = str(uuid4())
-               entry=Entry(comp,'vasp',vi.as_dict(),ls.as_dict(),attribute=attrib,entry_id=eid)
-               entries.append(entry)
-               icount+=1
-        except:
-           dlog.info("failed here : %s"%path)
+        if iters and attrib:
+          # generator/Cu/iter.000031/02.fp/task.007.000000
+          tmp_=path.split('/')[-1]
+          #config_info=tmp_.split('.')[1]
+          task_info=tmp_.split('.')[-1]
+          tmp_iter = path.split('/')[-3]
+          iter_info = tmp_iter.split('.')[-1]
+          sys_info = path.split('/')[-4]
+          config_info_int = int(tmp_.split('.')[1])
+          for (key, value) in config_info_dict.items():
+            if config_info_int in value:
+              config_info = key
+          attrib['config_info']=config_info
+          attrib['task_info']=task_info
+          attrib['iter_info']=iter_info
+          attrib['sys_info']=sys_info
+          with open(f_outcar , "r") as fin_outcar:
+            infile_outcar = fin_outcar.readlines()
+          for line in infile_outcar:
+            if "running on" in line:
+              attrib["core"] = int(line.split()[2])
+            if "Elapse" in line:
+              attrib["wall_time"] = float(line.split()[-1])
+            if "executed on" in line:
+              attrib["date"] = line.split()[-2]
+              attrib["clocktime"] = line.split()[-1]
+          dlog.info("Attrib")
+          dlog.info(attrib)
+        comp=vi['POSCAR'].structure.composition
+        ls = LabeledSystem(f_outcar)
+        lss=ls.to_list()
+        for ls in lss:
+          if id_prefix:
+            eid=id_prefix+"_"+str(icount)
+          else:
+            eid = str(uuid4())
+        entry=Entry(comp,'vasp',vi.as_dict(),ls.as_dict(),attribute=attrib,entry_id=eid)
+        entries.append(entry)
+        icount+=1
+      except Exception:
+        #dlog.info(str(Exception))
+        dlog.info("failed for %s"%(path))
+        #pass
+    if iters:
+      iter_record.sort()
+      iter_record_new.sort()
+      with open("record.database" , "w") as fw:
+        for line in iter_record:
+          fw.write(line + "\n")
+        for line in iter_record_new:
+          fw.write(line + "\n")  
     return entries
 
 def parsing_pwscf(path,output=OUTPUT):
     pass
-def parsing_siesta(path,output=OUTPUT):
-    pass
+
 def parsing_gaussian(path,output=OUTPUT):
     pass
 
diff --git a/dpgen/dispatcher/AWS.py b/dpgen/dispatcher/AWS.py
new file mode 100644
index 000000000..ddb91dad6
--- /dev/null
+++ b/dpgen/dispatcher/AWS.py
@@ -0,0 +1,144 @@
+import os,getpass,time
+from datetime import datetime
+from itertools import zip_longest
+from dpgen.dispatcher.Batch import Batch 
+from dpgen.dispatcher.JobStatus import JobStatus
+from dpgen import dlog
+
+
+class AWS(Batch):
+    try:
+        import boto3
+    except ModuleNotFoundError:
+        pass
+    else:
+        batch_client = boto3.client('batch')
+    _query_max_results = 1000
+    _query_time_interval = 30
+    _job_id_map_status = {}
+    _jobQueue = ""
+    _query_next_allow_time = datetime.now().timestamp()
+
+    @staticmethod
+    def map_aws_status_to_dpgen_status(aws_status):
+        map_dict = {'SUBMITTED': JobStatus.waiting,
+                'PENDING': JobStatus.waiting,
+                'RUNNABLE': JobStatus.waiting,
+                'STARTING': JobStatus.waiting,
+                'RUNNING': JobStatus.running,
+                'SUCCEEDED': JobStatus.finished,
+                'FAILED': JobStatus.terminated,
+                'UNKNOWN': JobStatus.unknown}
+        return map_dict.get(aws_status, JobStatus.unknown)
+
+    @classmethod
+    def AWS_check_status(cls, job_id=""):
+        """
+        to aviod query jobStatus too often, set a time interval
+        query_dict example:
+        {job_id: JobStatus}
+
+        {'40fb24b2-d0ca-4443-8e3a-c0906ea03622': <JobStatus.running: 3>,
+         '41bda50c-0a23-4372-806c-87d16a680d85': <JobStatus.waiting: 2>}
+           
+        """
+        query_dict ={}
+        if datetime.now().timestamp() > cls._query_next_allow_time:
+            cls.batch_client = boto3.client('batch')
+            cls._query_next_allow_time=datetime.now().timestamp()+cls._query_time_interval
+            for status in ['SUBMITTED', 'PENDING', 'RUNNABLE', 'STARTING', 'RUNNING','SUCCEEDED', 'FAILED']:
+                status_response = cls.batch_client.list_jobs(jobQueue=cls._jobQueue, jobStatus=status, maxResults=cls._query_max_results)
+                status_list=status_response.get('jobSummaryList', [])
+                for job_dict in status_list:
+                    cls._job_id_map_status.update({job_dict['jobId']: cls.map_aws_status_to_dpgen_status(job_dict['status'])})
+            # for job in cls._job_id_map_status:
+            #     cls._job_id_map_status[job]=query_dict.get(job, JobStatus.unknown)
+            dlog.debug('20000:_map: %s' %(cls._job_id_map_status))
+        dlog.debug('62000:job_id:%s, _query: %s, _map: %s' %(job_id, query_dict, cls._job_id_map_status))
+        if job_id:
+            return cls._job_id_map_status.get(job_id, JobStatus.unknown)
+                    
+        return cls._job_id_map_status
+
+    @property
+    def job_id(self):
+        try:
+            self._job_id
+        except AttributeError:
+            if self.context.check_file_exists(self.job_id_name):
+                self._job_id = self.context.read_file(self.job_id_name)
+                response_list = self.__class__.batch_client.describe_jobs(jobs=[self._job_id]).get('jobs')
+                try:
+                    response = response_list[0]
+                    jobQueue = response['jobQueue']
+                except IndexError:
+                    pass
+                else:
+                    self.job_id = (response, jobQueue)
+                    return self._job_id
+            dlog.debug("50000, self._job_id:%s,_Queue:%s,_map:%s,"%(self._job_id, self.__class__._jobQueue, self.__class__._job_id_map_status  ))       
+            return ""
+        return self._job_id
+
+    @job_id.setter
+    def job_id(self, values):
+        response, jobQueue = values
+        self._job_id = response['jobId']
+        self._job_name = response['jobName']
+        self.__class__._jobQueue = jobQueue
+        self.__class__._job_id_map_status[self._job_id] = self.map_aws_status_to_dpgen_status(response.get('status', 'SUBMITTED'))
+        self.context.write_file(self.job_id_name, self._job_id)
+        dlog.debug("15000, _job_id:%s, _job_name:%s, _map:%s, _Queue:%s" % (self._job_id, self._job_name, self.__class__._job_id_map_status, self.__class__._jobQueue))
+
+    def check_status(self):
+        return self.__class__.AWS_check_status(job_id=self.job_id)
+    
+    def sub_script(self, job_dirs, cmd, args, res, outlog, errlog):
+        if args is None:
+            args=[]
+        multi_command = ""
+        for job_dir in job_dirs:
+            for idx,t in enumerate(zip_longest(cmd, args, fillvalue='')):
+                c_str =  f"cd {self.context.remote_root}/{job_dir} && ( test -f tag_{idx}_finished || ( ({t[0]} {t[1]} && touch tag_{idx}_finished  2>>{errlog} || exit 52 ) | tee -a {outlog}) ) || exit 51;"
+                multi_command += c_str
+        multi_command +="exit 0;"
+        dlog.debug("10000, %s" % multi_command)
+        return multi_command
+        
+    def default_resources(self, res):
+        if res == None:
+            res = {}
+        else:
+            # res.setdefault(jobDefinition)
+            res.setdefault('cpu_num', 32)
+            res.setdefault('memory_size', 120000)
+            res.setdefault('jobQueue', 'deepmd_m5_v1_7')
+        return res
+    
+    def do_submit(self,
+            job_dirs,
+            cmd,
+            args = None,
+            res = None,
+            outlog = 'log',
+            errlog = 'err'):
+
+        res = self.default_resources(res)
+        dlog.debug("2000, params=(%s, %s, %s, %s, %s, %s, )" % (job_dirs, cmd, args, res,  outlog, errlog ))
+        dlog.debug('2200, self.context.remote_root: %s , self.context.local_root: %s' % (self.context.remote_root, self.context.local_root))
+        # concreate_command = 
+        script_str = self.sub_script(job_dirs, cmd, args=args, res=res, outlog=outlog, errlog=errlog)
+        dlog.debug('2300, script_str: %s, self.sub_script_name: %s' % (script_str, self.sub_script_name))
+        """
+        jobName example:
+        home-ec2-user-Ag_init-run_gen-iter_000000-01_model_devi-task_000_000048
+        """
+        jobName = os.path.join(self.context.remote_root,job_dirs.pop())[1:].replace('/','-').replace('.','_')
+        jobName += ("_" + str(self.context.job_uuid))
+        response = self.__class__.batch_client.submit_job(jobName=jobName, 
+                jobQueue=res['jobQueue'], 
+                jobDefinition=res['jobDefinition'],
+                parameters={'task_command':script_str},
+                containerOverrides={'vcpus':res['cpu_num'], 'memory':res['memory_size']})
+        dlog.debug('4000, response:%s' % response)
+        self.job_id = (response, res['jobQueue'])
diff --git a/dpgen/dispatcher/Dispatcher.py b/dpgen/dispatcher/Dispatcher.py
index 19aed2668..39a988543 100644
--- a/dpgen/dispatcher/Dispatcher.py
+++ b/dpgen/dispatcher/Dispatcher.py
@@ -9,6 +9,7 @@
 from dpgen.dispatcher.LSF import LSF
 from dpgen.dispatcher.PBS import PBS
 from dpgen.dispatcher.Shell import Shell
+from dpgen.dispatcher.AWS import AWS 
 from dpgen.dispatcher.JobStatus import JobStatus
 from dpgen import dlog
 from hashlib import sha1
@@ -58,6 +59,8 @@ def __init__ (self,
             self.batch = PBS
         elif batch_type == 'shell':
             self.batch = Shell
+        elif batch_type == 'aws':
+            self.batch = AWS
         else :
             raise RuntimeError('unknown batch ' + batch_type)
 
@@ -93,7 +96,8 @@ def run_jobs(self,
                 chunk_sha1 = sha1(task_chunks_[ii].encode('utf-8')).hexdigest() 
                 # if hash in map, recover job, else start a new job
                 if chunk_sha1 in path_map:
-                    job_uuid = path_map[chunk_sha1][1].split('/')[-1]
+                    # job_uuid = path_map[chunk_sha1][1].split('/')[-1]
+                    job_uuid = path_map[chunk_sha1][2]
                     dlog.debug("load uuid %s for chunk %s" % (job_uuid, task_chunks_[ii]))
                 else:
                     job_uuid = None
@@ -113,14 +117,15 @@ def run_jobs(self,
                 # submit new or recover old submission
                 if job_uuid is None:
                     rjob['batch'].submit(chunk, command, res = resources, outlog=outlog, errlog=errlog)
-                    dlog.debug('assigned uudi %s for %s ' % (rjob['context'].job_uuid, task_chunks_[ii]))
-                    dlog.info('new submission of %s' % rjob['context'].job_uuid)
+                    job_uuid = rjob['context'].job_uuid
+                    dlog.debug('assigned uudi %s for %s ' % (job_uuid, task_chunks_[ii]))
+                    dlog.info('new submission of %s' % job_uuid)
                 else:
                     rjob['batch'].submit(chunk, command, res = resources, outlog=outlog, errlog=errlog, restart = True)
                     dlog.info('restart from old submission %s ' % job_uuid)
                 # record job and its hash
                 job_list.append(rjob)
-                path_map[chunk_sha1] = [context.local_root,context.remote_root]
+                path_map[chunk_sha1] = [context.local_root, context.remote_root, job_uuid]
             else :
                 # finished job, append a None to list
                 job_list.append(None)
@@ -200,3 +205,24 @@ def delete(self):
          os.remove(f_path_map)
       except:
          pass
+
+def make_dispatcher(mdata):
+    try:
+        hostname = mdata['hostname']
+        context_type = 'ssh'
+    except:
+        context_type = 'local'
+    try:
+        batch_type = mdata['batch']
+    except:
+        dlog.info('cannot find key "batch" in machine file, try to use deprecated key "machine_type"')
+        batch_type = mdata['machine_type']
+    try:
+        lazy_local = mdata['lazy_local']
+    except:
+        lazy_local = False
+    if lazy_local and context_type == 'local':
+        dlog.info('Dispatcher switches to the lazy local mode')
+        context_type = 'lazy-local'
+    disp = Dispatcher(mdata, context_type=context_type, batch_type=batch_type)
+    return disp
diff --git a/dpgen/dispatcher/__init__.py b/dpgen/dispatcher/__init__.py
new file mode 100644
index 000000000..e69de29bb
diff --git a/dpgen/generator/lib/ele_temp.py b/dpgen/generator/lib/ele_temp.py
new file mode 100644
index 000000000..90372e1a1
--- /dev/null
+++ b/dpgen/generator/lib/ele_temp.py
@@ -0,0 +1,92 @@
+import os,dpdata,json
+import numpy as np
+import scipy.constants as pc
+from pymatgen.io.vasp.inputs import Incar
+
+
+class NBandsEsti(object):
+    def __init__ (self, 
+                  test_list):
+        if type(test_list) is list:
+            ele_t = []
+            vol = []
+            d_nbd = []
+            nbd = []
+            for ii in test_list:
+                res = NBandsEsti._get_res(ii)
+                ele_t.append(res['ele_temp'])
+                vol.append(res['vol'])
+                d_nbd.append(NBandsEsti._get_default_nbands(res))
+                nbd.append(res['nbands'])
+            ele_t = np.array(ele_t)
+            vol = np.array(vol)
+            d_nbd = np.array(d_nbd)
+            nbd = np.array(nbd)
+            alpha = (nbd - d_nbd) / vol / ele_t**1.5 
+            self.err = np.std(alpha)
+            self.pref = np.average(alpha)
+            # print(np.average(alpha), np.std(alpha), self.err/self.pref)
+            # print((ele_t), vol, d_nbd, nbd, alpha)
+        elif type(test_list) is str:
+            with open(test_list) as fp:
+                self.pref = float(fp.readline())
+                self.err = float(fp.readline())
+        else:
+            raise RuntimeError('unknown input type ' + type(test_list))
+
+    def save(self, fname):
+        with open(fname, 'w') as fp:
+            fp.write(str(self.pref) + '\n')
+            fp.write(str(self.err) + '\n')
+
+    def predict(self, 
+                target_dir, 
+                tolerance = 0.5):
+        res = NBandsEsti._get_res(target_dir)
+        ele_t=(res['ele_temp'])
+        vol=(res['vol'])
+        d_nbd=(NBandsEsti._get_default_nbands(res))
+        nbd=(res['nbands'])
+        esti = (self.pref + tolerance*self.err) * ele_t**1.5 * vol + d_nbd
+        return int(esti)+1
+
+    @classmethod
+    def _get_res(self, res_dir):
+        res = {}
+        sys = dpdata.System(os.path.join(res_dir, 'POSCAR'))
+        res['natoms'] = (sys['atom_numbs'])
+        res['vol'] = np.linalg.det(sys['cells'][0])
+        res['nvalence'] = (self._get_potcar_nvalence(os.path.join(res_dir, 'POTCAR')))
+        res['ele_temp'] = self._get_incar_ele_temp(os.path.join(res_dir, 'INCAR')) * pc.electron_volt / pc.Boltzmann
+        res['nbands'] = self._get_incar_nbands(os.path.join(res_dir, 'INCAR'))
+        return res
+
+    @classmethod
+    def _get_default_nbands(self, res):
+        ret = 0
+        for ii,jj in zip(res['natoms'], res['nvalence']):
+            ret += ii * jj // 2 + ii // 2 + 2
+        return ret
+
+    @classmethod
+    def _get_potcar_nvalence(self, fname):
+        with open(fname) as fp:
+            pot_str = fp.read().split('\n')
+        head_idx = []
+        for idx,ii in enumerate(pot_str):
+            if ('PAW_' in ii) and ('TITEL' not in ii):
+                head_idx.append(idx)
+        res = []
+        for ii in head_idx:
+            res.append(float(pot_str[ii+1]))
+        return res
+
+    @classmethod
+    def _get_incar_ele_temp(self, fname):
+        incar = Incar.from_file(fname)
+        return incar['SIGMA']
+
+    @classmethod
+    def _get_incar_nbands(self, fname):
+        incar = Incar.from_file(fname)
+        return incar.get('NBANDS')
diff --git a/dpgen/generator/lib/gaussian.py b/dpgen/generator/lib/gaussian.py
index 9ac89610e..2669e5f56 100644
--- a/dpgen/generator/lib/gaussian.py
+++ b/dpgen/generator/lib/gaussian.py
@@ -9,9 +9,12 @@
 from scipy.sparse.csgraph import connected_components
 from scipy.spatial import cKDTree
 try:
-    import openbabel
+    from openbabel import openbabel
 except ImportError:
-    pass
+    try:
+        import openbabel
+    except ImportError:
+        pass
 try:
     from ase import Atoms, Atom
     from ase.data import atomic_numbers
@@ -21,8 +24,8 @@
 
 def _crd2frag(symbols, crds, pbc=False, cell=None, return_bonds=False):
     atomnumber = len(symbols)
+    all_atoms = Atoms(symbols = symbols, positions = crds, pbc=pbc, cell=cell)
     if pbc:
-        all_atoms = Atoms(symbols = symbols, positions = crds, pbc=True, cell=cell)
         repeated_atoms = all_atoms.repeat(2)[atomnumber:]
         tree = cKDTree(crds)
         d = tree.query(repeated_atoms.get_positions(), k=1)[0]
diff --git a/dpgen/generator/lib/lammps.py b/dpgen/generator/lib/lammps.py
index 30d78b78d..367817a89 100644
--- a/dpgen/generator/lib/lammps.py
+++ b/dpgen/generator/lib/lammps.py
@@ -28,12 +28,22 @@ def make_lammps_input(ensemble,
                       pres = None,
                       tau_p = 0.5,
                       pka_e = None,
+                      ele_temp_f = None,
+                      ele_temp_a = None,
                       max_seed = 1000000,
                       deepmd_version = '0.1') :
+    if (ele_temp_f is not None or ele_temp_a is not None) and LooseVersion(deepmd_version) < LooseVersion('1'):
+        raise RuntimeError('the electron temperature is only supported by deepmd-kit >= 1.0.0, please upgrade your deepmd-kit')
+    if ele_temp_f is not None and ele_temp_a is not None:
+        raise RuntimeError('the frame style ele_temp and atom style ele_temp should not be set at the same time')
     ret = "variable        NSTEPS          equal %d\n" % nsteps
     ret+= "variable        THERMO_FREQ     equal %d\n" % trj_freq
     ret+= "variable        DUMP_FREQ       equal %d\n" % trj_freq
     ret+= "variable        TEMP            equal %f\n" % temp
+    if ele_temp_f is not None:
+        ret+= "variable        ELE_TEMP        equal %f\n" % ele_temp_f
+    if ele_temp_a is not None:
+        ret+= "variable        ELE_TEMP        equal %f\n" % ele_temp_a
     ret+= "variable        PRES            equal %f\n" % pres
     ret+= "variable        TAU_T           equal %f\n" % tau_t
     ret+= "variable        TAU_P           equal %f\n" % tau_p
@@ -65,6 +75,10 @@ def make_lammps_input(ensemble,
         if jdata.get('use_relative', False):
             eps = jdata.get('eps', 0.)
             keywords += "relative %s " % jdata['epsilon']
+        if ele_temp_f is not None:
+            keywords += "fparam ${ELE_TEMP}"
+        if ele_temp_a is not None:
+            keywords += "aparam ${ELE_TEMP}"
         ret+= "pair_style      deepmd %s out_freq ${THERMO_FREQ} out_file model_devi.out %s\n" % (graph_list, keywords)
     ret+= "pair_coeff      \n"
     ret+= "\n"
diff --git a/dpgen/generator/lib/vasp.py b/dpgen/generator/lib/vasp.py
index 7c22cf4e3..b6846d19e 100644
--- a/dpgen/generator/lib/vasp.py
+++ b/dpgen/generator/lib/vasp.py
@@ -2,76 +2,7 @@
 
 import os
 import numpy as np
-
-def system_from_poscar(poscar) :
-    lines = open(poscar, 'r').read().split('\n')
-    system = {}
-    system['atom_names'] = [str(ii) for ii in lines[5].split()]
-    system['atom_numbs'] = [int(ii) for ii in lines[6].split()]
-    scale = float(lines[1])
-    cell = []
-    for ii in range(2,5) :
-        boxv = [float(jj) for jj in lines[ii].split()]
-        boxv = np.array(boxv) * scale
-        cell.append(boxv)
-    system['cell'] = np.array(cell)
-    natoms = sum(system['atom_numbs'])
-    coord = []
-    for ii in range(8, 8+natoms) :
-        tmpv = [float(jj) for jj in lines[ii].split()]
-        tmpv = np.array(tmpv) * scale
-        coord.append(tmpv)
-    system['coordinates'] = np.array(coord)
-    return system
-
-def make_vasp_kpoints (kpoints) :
-    ret = ""
-    ret += "Automatic mesh\n"
-    ret += "0\n"
-    ret += "Gamma\n"
-    ret += "%d %d %d\n" % (kpoints[0], kpoints[1], kpoints[2])
-    ret += "0  0  0\n"
-    return ret
-
-def _make_vasp_incar (ecut, ediff, npar, kpar, 
-                      kspacing = 0.5, kgamma = True, 
-                      smearing = None, sigma = None, 
-                      metagga = None) :
-    ret = ''
-    ret += 'PREC=A\n'
-    ret += 'ENCUT=%d\n' % ecut
-    ret += 'ISYM=0\n'
-    ret += 'ALGO=fast\n'
-    ret += 'EDIFF=%e\n' % ediff
-    ret += 'LREAL=A\n'
-    ret += 'NPAR=%d\n' % npar
-    ret += 'KPAR=%d\n' % kpar
-    ret += "\n"
-    ret += 'NELMIN=4\n'
-    ret += 'ISIF=2\n'
-    if smearing is not None :
-        ret += 'ISMEAR=%d\n' % smearing
-    if sigma is not None :
-        ret += 'SIGMA=%f\n' % sigma
-    ret += 'IBRION=-1\n'
-    ret += "\n"
-    ret += 'NSW=0\n'
-    ret += "\n"
-    ret += 'LWAVE=F\n'
-    ret += 'LCHARG=F\n'
-    ret += 'PSTRESS=0\n'
-    ret += "\n"
-    ret += 'KSPACING=%f\n' % kspacing
-    if kgamma:
-        ret += 'KGAMMA=.TRUE.\n'
-    else :
-        ret += 'KGAMMA=.FALSE.\n'
-    if metagga is not None :
-        ret += '\n'
-        ret += 'LASPH=T\n'
-        ret += 'METAGGA=%s\n' % metagga
-    return ret
-
+from pymatgen.io.vasp import Incar
 
 def _make_vasp_incar_dict (ecut, ediff, npar, kpar, 
                            kspacing = 0.5, kgamma = True, 
@@ -107,7 +38,6 @@ def _make_vasp_incar_dict (ecut, ediff, npar, kpar,
         incar_dict['METAGGA'] = metagga
     return incar_dict
 
-
 def _update_incar_dict(incar_dict_, user_dict) :
     if user_dict is None:
         return incar_dict_
@@ -162,21 +92,6 @@ def _make_metagga(fp_params) :
     elif metagga not in [None,'SCAN', 'TPSS', 'RTPSS', 'M06L', 'MBJ'] :
         raise RuntimeError ("unknown metagga method " + metagga) 
     return metagga
-
-def make_vasp_incar(fp_params) :
-    ecut = fp_params['ecut']
-    ediff = fp_params['ediff']
-    npar = fp_params['npar']
-    kpar = fp_params['kpar']
-    kspacing = fp_params['kspacing']
-    smearing, sigma = _make_smearing(fp_params)
-    metagga = _make_metagga(fp_params)
-    incar = _make_vasp_incar(ecut, ediff, npar, kpar, 
-                             kspacing = kspacing, kgamma = False, 
-                             smearing = smearing, sigma = sigma, 
-                             metagga = metagga
-    )
-    return incar    
     
 def make_vasp_incar_user_dict(fp_params) :
     ecut = fp_params['ecut']
@@ -199,26 +114,8 @@ def make_vasp_incar_user_dict(fp_params) :
     incar = write_incar_dict(incar_dict)
     return incar
     
-def make_vasp_kpoints_gamma (kpoints) :
-    ret = ''
-    ret += 'Automatic mesh\n'
-    ret += '0\n'
-    ret += 'Gamma\n'
-    ret += '%d %d %d\n' % (kpoints[0], kpoints[1], kpoints[2])
-    ret += '0  0  0\n'
-    return ret
-
-def make_vasp_kpoints (kpoints) :
-    return make_vasp_kpoints_gamma(kpoints)
-
-
-if __name__ == '__main__' :
-    import json
-    jdata = json.load(open('param.json'))
-    incar_1 = make_vasp_incar(jdata['fp_params'])
-    incar_2 = make_vasp_incar_user_dict(jdata['fp_params'])
-    with open('tmp1.out', 'w') as fp:
-        fp.write(incar_1)
-    with open('tmp2.out', 'w') as fp:
-        fp.write(incar_2)
-
+def incar_upper(dincar):
+    standard_incar={}
+    for key,val in dincar.items():
+        standard_incar[key.upper()]=val
+    return Incar(standard_incar)
diff --git a/dpgen/generator/run.py b/dpgen/generator/run.py
index 1baab1385..7fa034773 100644
--- a/dpgen/generator/run.py
+++ b/dpgen/generator/run.py
@@ -16,12 +16,15 @@
 import json
 import random
 import logging
+import logging.handlers
+import queue
 import warnings
 import shutil
 import time
 import dpdata
 import numpy as np
 import subprocess as sp
+import scipy.constants as pc
 from collections import Counter
 from distutils.version import LooseVersion
 from dpgen import dlog
@@ -36,17 +39,19 @@
 from dpgen.generator.lib.lammps import make_lammps_input
 from dpgen.generator.lib.vasp import write_incar_dict
 from dpgen.generator.lib.vasp import make_vasp_incar_user_dict
+from dpgen.generator.lib.vasp import incar_upper
 from dpgen.generator.lib.pwscf import make_pwscf_input
 #from dpgen.generator.lib.pwscf import cvt_1frame
 from dpgen.generator.lib.siesta import make_siesta_input
 from dpgen.generator.lib.gaussian import make_gaussian_input, take_cluster
 from dpgen.generator.lib.cp2k import make_cp2k_input, make_cp2k_xyz
+from dpgen.generator.lib.ele_temp import NBandsEsti
 from dpgen.remote.RemoteJob import SSHSession, JobStatus, SlurmJob, PBSJob, LSFJob, CloudMachineJob, awsMachineJob
 from dpgen.remote.group_jobs import ucloud_submit_jobs, aws_submit_jobs
 from dpgen.remote.group_jobs import group_slurm_jobs
 from dpgen.remote.group_jobs import group_local_jobs
 from dpgen.remote.decide_machine import decide_train_machine, decide_fp_machine, decide_model_devi_machine
-from dpgen.dispatcher.Dispatcher import Dispatcher
+from dpgen.dispatcher.Dispatcher import Dispatcher, make_dispatcher
 from dpgen.util import sepline
 from dpgen import ROOT_PATH
 from pymatgen.io.vasp import Incar,Kpoints,Potcar
@@ -182,6 +187,7 @@ def make_train (iter_index,
     init_data_sys_ = jdata['init_data_sys']
     fp_task_min = jdata['fp_task_min']
     model_devi_jobs = jdata['model_devi_jobs']
+    use_ele_temp = jdata.get('use_ele_temp', 0)    
 
     if iter_index > 0 and _check_empty_iter(iter_index-1, fp_task_min) :
         log_task('prev data is empty, copy prev model')
@@ -268,10 +274,23 @@ def make_train (iter_index,
         # 0.x
         jinput['systems'] = init_data_sys
         jinput['batch_size'] = init_batch_size
+        if use_ele_temp:
+            raise RuntimeError('the electron temperature is only supported by deepmd-kit >= 1.0.0, please upgrade your deepmd-kit')
     else:
         # 1.x
         jinput['training']['systems'] = init_data_sys
         jinput['training']['batch_size'] = init_batch_size
+        # electron temperature
+        if use_ele_temp == 0:
+            pass
+        elif use_ele_temp == 1:
+            jinput['model']['fitting_net']['numb_fparam'] = 1
+            jinput['model']['fitting_net'].pop('numb_aparam', None)
+        elif use_ele_temp == 2:
+            jinput['model']['fitting_net']['numb_aparam'] = 1
+            jinput['model']['fitting_net'].pop('numb_fparam', None)
+        else:
+            raise RuntimeError('invalid setting for use_ele_temp ' + str(use_ele_temp))
     for ii in range(numb_models) :
         task_path = os.path.join(work_path, train_task_fmt % ii)
         create_path(task_path)
@@ -478,6 +497,7 @@ def parse_cur_job(cur_job) :
 def make_model_devi (iter_index,
                      jdata,
                      mdata) :
+    use_ele_temp = jdata.get('use_ele_temp', 0)
     model_devi_dt = jdata['model_devi_dt']
     model_devi_neidelay = None
     if 'model_devi_neidelay' in jdata :
@@ -571,7 +591,29 @@ def make_model_devi (iter_index,
         conf_counter = 0
         task_counter = 0
         for cc in ss :
-            for tt in temps:
+            for tt_ in temps:
+                if use_ele_temp:
+                    if type(tt_) == list:
+                        tt = tt_[0]
+                        if use_ele_temp == 1:
+                            te_f = tt_[1]
+                            te_a = None
+                        else:
+                            te_f = None
+                            te_a = tt_[1]
+                    else:
+                        assert(type(tt_) == float or type(tt_) == int)
+                        tt = float(tt_)
+                        if use_ele_temp == 1:
+                            te_f = tt
+                            te_a = None
+                        else:
+                            te_f = None
+                            te_a = tt
+                else :
+                    tt = tt_
+                    te_f = None
+                    te_a = None
                 for pp in press:
                     task_name = make_model_devi_task_name(sys_idx[sys_counter], task_counter)
                     conf_name = make_model_devi_conf_name(sys_idx[sys_counter], conf_counter) + '.lmp'
@@ -603,11 +645,17 @@ def make_model_devi (iter_index,
                                                pres = pp,
                                                tau_p = model_devi_taup,
                                                pka_e = pka_e,
+                                               ele_temp_f = te_f,
+                                               ele_temp_a = te_a,
                                                deepmd_version = deepmd_version)
                     job = {}
                     job["ensemble"] = ensemble
                     job["press"] = pp
                     job["temps"] = tt
+                    if te_f is not None:
+                        job["ele_temp"] = te_f
+                    if te_a is not None:
+                        job["ele_temp"] = te_a
                     job["model_devi_dt"] =  model_devi_dt
                     with open('job.json', 'w') as _outfile:
                         json.dump(job, _outfile, indent = 4)
@@ -762,7 +810,7 @@ def _make_fp_vasp_inner (modd_path,
         # print a report
         fp_sum = sum(counter.values())
         for cc_key, cc_value in counter.items():
-            dlog.info("{}: {} {}".format(cc_key, cc_value, cc_value/fp_sum))
+            dlog.info("system {0:s} {1:9s} : {2:6d} in {3:6d} {4:6.2f} %".format(ss, cc_key, cc_value, fp_sum, cc_value/fp_sum*100))
         random.shuffle(fp_candidate)
         if detailed_report_make_fp:
             random.shuffle(fp_rest_failed)
@@ -817,8 +865,8 @@ def _make_fp_vasp_inner (modd_path,
             dump_to_poscar('conf.dump', 'POSCAR', type_map)
             os.chdir(cwd)
     return fp_tasks
-
-def make_fp_vasp_incar(jdata, filename):
+    
+def make_vasp_incar(jdata, filename):
     if 'fp_incar' in jdata.keys() :
         fp_incar_path = jdata['fp_incar']
         assert(os.path.exists(fp_incar_path))
@@ -834,13 +882,25 @@ def make_fp_vasp_incar(jdata, filename):
         fp.write(incar)
     return incar    
 
-def _link_fp_vasp_incar (iter_index,
+def make_vasp_incar_ele_temp(jdata, filename, ele_temp, nbands_esti = None):
+    with open(filename) as fp:
+        incar = fp.read()
+    incar = incar_upper(Incar.from_string(incar))
+    incar['ISMEAR'] = -1
+    incar['SIGMA'] = ele_temp * pc.Boltzmann / pc.electron_volt
+    incar.write_file('INCAR')
+    if nbands_esti is not None:
+        nbands = nbands_esti.predict('.')
+        with open(filename) as fp:
+            incar = Incar.from_string(fp.read())
+        incar['NBANDS'] = nbands
+        incar.write_file('INCAR')
+
+def _make_fp_vasp_incar (iter_index,
                          jdata,
-                         incar = 'INCAR') :
+                         nbands_esti = None) :
     iter_name = make_iter_name(iter_index)
     work_path = os.path.join(iter_name, fp_name)
-    incar_file = os.path.join(work_path, incar)
-    incar_file = os.path.abspath(incar_file)
     fp_tasks = glob.glob(os.path.join(work_path, 'task.*'))
     fp_tasks.sort()
     if len(fp_tasks) == 0 :
@@ -848,30 +908,17 @@ def _link_fp_vasp_incar (iter_index,
     cwd = os.getcwd()
     for ii in fp_tasks:
         os.chdir(ii)
-        os.symlink(os.path.relpath(incar_file), incar)
+        make_vasp_incar(jdata, 'INCAR')
+        if os.path.exists('job.json'):
+            with open('job.json') as fp:
+                job_data = json.load(fp)
+            if 'ele_temp' in job_data:
+                make_vasp_incar_ele_temp(jdata, 'INCAR', 
+                                         job_data['ele_temp'],
+                                         nbands_esti = nbands_esti)
         os.chdir(cwd)
 
-def _make_fp_vasp_kp (iter_index,jdata, incar):
-    dincar=Incar.from_string(incar)
-    standard_incar={}
-    for key,val in dincar.items():
-        standard_incar[key.upper()]=val
-    try:
-       kspacing = standard_incar['KSPACING']
-    except:
-       raise RuntimeError ("KSPACING must be given in INCAR")
-    try:
-       gamma = standard_incar['KGAMMA']
-       if isinstance(gamma,bool):
-          pass
-       else:
-          if gamma[0].upper()=="T":
-             gamma=True
-          else:
-             gamma=False
-    except:
-       raise RuntimeError ("KGAMMA must be given in INCAR")
-
+def _make_fp_vasp_kp (iter_index,jdata):
     iter_name = make_iter_name(iter_index)
     work_path = os.path.join(iter_name, fp_name)
 
@@ -882,12 +929,35 @@ def _make_fp_vasp_kp (iter_index,jdata, incar):
     cwd = os.getcwd()
     for ii in fp_tasks:
         os.chdir(ii)
+        # get kspacing and kgamma from incar
+        assert(os.path.exists('INCAR'))
+        with open('INCAR') as fp:
+            incar = fp.read()
+        standard_incar = incar_upper(Incar.from_string(incar))
+        try:
+            kspacing = standard_incar['KSPACING']
+        except:
+            raise RuntimeError ("KSPACING must be given in INCAR")
+        try:
+            gamma = standard_incar['KGAMMA']
+            if isinstance(gamma,bool):
+                pass
+            else:
+                if gamma[0].upper()=="T":
+                    gamma=True
+                else:
+                    gamma=False
+        except:
+            raise RuntimeError ("KGAMMA must be given in INCAR")
+        # check poscar
         assert(os.path.exists('POSCAR'))
+        # make kpoints
         ret=make_kspacing_kpoints('POSCAR', kspacing, gamma)
         kp=Kpoints.from_string(ret)
         kp.write_file("KPOINTS")
         os.chdir(cwd)
 
+
 def _link_fp_vasp_pp (iter_index,
                       jdata) :
     fp_pp_path = jdata['fp_pp_path']
@@ -985,23 +1055,27 @@ def _make_fp_vasp_configs(iter_index,
                                    jdata)
     return fp_tasks
 
-
 def make_fp_vasp (iter_index,
                   jdata) :
     # make config
     fp_tasks = _make_fp_vasp_configs(iter_index, jdata)
     if len(fp_tasks) == 0 :
         return
-    # all tasks share the same incar
-    work_path = os.path.join(make_iter_name(iter_index), fp_name)
-    incar_file = os.path.abspath(os.path.join(work_path, 'INCAR'))
-    incar_str = make_fp_vasp_incar(jdata, incar_file)
-    # link incar to each task folder
-    _link_fp_vasp_incar(iter_index, jdata)
-    # create potcar
+    # abs path for fp_incar if it exists
+    if 'fp_incar' in jdata:
+        jdata['fp_incar'] = os.path.abspath(jdata['fp_incar'])
+    # get nbands esti if it exists
+    if 'fp_nbands_esti_data' in jdata:
+        nbe = NBandsEsti(jdata['fp_nbands_esti_data'])
+    else:
+        nbe = None
+    # order is critical!
+    # 1, create potcar
     sys_link_fp_vasp_pp(iter_index, jdata)
-    # create kpoints
-    _make_fp_vasp_kp(iter_index, jdata, incar_str)    
+    # 2, create incar
+    _make_fp_vasp_incar(iter_index, jdata, nbands_esti = nbe)
+    # 3, create kpoints
+    _make_fp_vasp_kp(iter_index, jdata)
 
 
 def make_fp_pwscf(iter_index,
@@ -1257,7 +1331,7 @@ def run_fp (iter_index,
     elif fp_style == "siesta":
         forward_files = ['input'] + fp_pp_files
         backward_files = ['output']
-        run_fp_inner(iter_index, jdata, mdata, ssh_sess, forward_files, backward_files, _siesta_check_fin, log_file='output')
+        run_fp_inner(iter_index, jdata, mdata, dispatcher, forward_files, backward_files, _siesta_check_fin, log_file='output')
     elif fp_style == "gaussian":
         forward_files = ['input']
         backward_files = ['output']
@@ -1277,6 +1351,7 @@ def post_fp_vasp (iter_index,
     ratio_failed =  rfailed if rfailed else jdata.get('ratio_failed',0.05)
     model_devi_jobs = jdata['model_devi_jobs']
     assert (iter_index < len(model_devi_jobs))
+    use_ele_temp = jdata.get('use_ele_temp', 0)
 
     iter_name = make_iter_name(iter_index)
     work_path = os.path.join(iter_name, fp_name)
@@ -1300,8 +1375,9 @@ def post_fp_vasp (iter_index,
     for ss in system_index :
         sys_outcars = glob.glob(os.path.join(work_path, "task.%s.*/OUTCAR"%ss))
         sys_outcars.sort()
-        flag=True
-        tcount+=len(sys_outcars)
+        tcount += len(sys_outcars)
+        all_sys = None
+        all_te = []
         for oo in sys_outcars :
             try:
                 _sys = dpdata.LabeledSystem(oo, type_map = jdata['type_map'])
@@ -1312,23 +1388,40 @@ def post_fp_vasp (iter_index,
                 except:
                    _sys = dpdata.LabeledSystem()
                    dlog.info('Failed fp path: %s'%oo.replace('OUTCAR',''))
-
             if len(_sys) == 1:
-               if flag:
-                  all_sys = _sys
-                  flag = False
-               else:
-                  all_sys.append(_sys)
+                if all_sys is None:
+                    all_sys = _sys
+                else:
+                    all_sys.append(_sys)
+                # save ele_temp, if any
+                with open(oo.replace('OUTCAR', 'job.json')) as fp:
+                    job_data = json.load(fp)
+                if 'ele_temp' in job_data:
+                    assert(use_ele_temp)
+                    ele_temp = job_data['ele_temp']
+                    all_te.append(ele_temp)
             else:
-               icount+=1
-
-        try:
-           # limitation -->  all_sys not defined
+                icount+=1
+        all_te = np.array(all_te)
+        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_outcars))
-        except:
-           pass
+           if all_te.size > 0:
+               assert(len(all_sys) == all_sys.get_nframes())
+               assert(len(all_sys) == all_te.size)
+               all_te = np.reshape(all_te, [-1,1])
+               if use_ele_temp == 0:
+                   raise RuntimeError('should not get ele temp at setting: use_ele_temp == 0')
+               elif use_ele_temp == 1:
+                   np.savetxt(os.path.join(sys_data_path, 'fparam.raw'), all_te)
+                   np.save(os.path.join(sys_data_path, 'set.000', 'fparam.npy'), all_te)
+               elif use_ele_temp == 2:
+                   tile_te = np.tile(all_te, [1, all_sys.get_natoms()])
+                   np.savetxt(os.path.join(sys_data_path, 'aparam.raw'), tile_te)
+                   np.save(os.path.join(sys_data_path, 'set.000', 'aparam.npy'), tile_te)
+               else:
+                   raise RuntimeError('invalid setting of use_ele_temp ' + str(use_ele_temp))
 
     dlog.info("failed frame number: %s "%icount)
     dlog.info("total frame number: %s "%tcount)
@@ -1542,34 +1635,21 @@ def set_version(mdata):
         deepmd_version = '0.1'
     elif 'python_path' in mdata:
         deepmd_version = '1'
+    elif 'train' in mdata:
+        if 'deepmd_path' in mdata['train'][0]:
+            deepmd_version = '0.1'
+        elif 'python_path' in mdata['train'][0]:
+            deepmd_version = '1'
+        else:
+            deepmd_version = '0.1'
     else:
-        # default
         deepmd_version = '0.1'
     # set
     mdata['deepmd_version'] = deepmd_version
     return mdata
 
 
-def make_dispatcher(mdata):
-    try:
-        hostname = mdata['hostname']
-        context_type = 'ssh'
-    except:
-        context_type = 'local'
-    try:
-        batch_type = mdata['batch']
-    except:
-        dlog.info('cannot find key "batch" in machine file, try to use deprecated key "machine_type"')
-        batch_type = mdata['machine_type']
-    try:
-        lazy_local = mdata['lazy_local']
-    except:
-        lazy_local = False
-    if lazy_local and context_type == 'local':
-        dlog.info('Dispatcher switches to the lazy local mode')
-        context_type = 'lazy-local'
-    disp = Dispatcher(mdata, context_type=context_type, batch_type=batch_type)
-    return disp
+
     
 
 def run_iter (param_file, machine_file) :
@@ -1592,6 +1672,15 @@ def run_iter (param_file, machine_file) :
        fmachine=SHORT_CMD+'_'+machine_file.split('.')[0]+'.'+jdata.get('pretty_format','json')
        dumpfn(mdata,fmachine,indent=4)
 
+    if mdata.get('handlers', None):
+        if mdata['handlers'].get('smtp', None):
+            que = queue.Queue(-1)
+            queue_handler = logging.handlers.QueueHandler(que)
+            smtp_handler = logging.handlers.SMTPHandler(**mdata['handlers']['smtp'])
+            listener = logging.handlers.QueueListener(que, smtp_handler)
+            dlog.addHandler(queue_handler)
+            listener.start()
+
     max_tasks = 10000
     numb_task = 9
     record = "record.dpgen"
diff --git a/dpgen/main.py b/dpgen/main.py
index 370763a68..c3a37260f 100644
--- a/dpgen/main.py
+++ b/dpgen/main.py
@@ -11,6 +11,7 @@
 from dpgen.data.surf import gen_init_surf
 from dpgen.auto_test.run import gen_test
 from dpgen.database.run import db_run
+from dpgen.tools.run_report import run_report
 from dpgen import info, __version__, __date__
 
 
@@ -69,7 +70,7 @@ def main():
     # run 
     parser_run = subparsers.add_parser(
         "run",
-        help="Main process of Deep Generator.")
+        help="Main process of Deep Potential Generator.")
     parser_run.add_argument('PARAM', type=str,
                         help="parameter file, json/yaml format")
     parser_run.add_argument('MACHINE', type=str,
@@ -78,27 +79,39 @@ def main():
                         help="log debug info")
     parser_run.set_defaults(func=gen_run)
 
+    # run/report
+    parser_rr = subparsers.add_parser(
+        "run/report",
+        help="Report the systems and the thermodynamic conditions of the labeled frames.")
+    parser_rr.add_argument("JOB_DIR", type=str, 
+                           help="the directory of the DP-GEN job,")
+    parser_rr.add_argument('-s',"--stat-sys", action = 'store_true',
+                           help="count the labeled frames for each system")
+    parser_rr.add_argument('-i', "--stat-iter", action= 'store_true',
+                            help="print the iteration candidate,failed,accurate count and fp calculation,success and fail count")
+    parser_rr.add_argument('-t', "--stat-time", action= 'store_true',
+                            help="print the iteration time, warning!! assume model_devi parallel cores == 1")
+    parser_rr.add_argument('-p',"--param", type=str, default = 'param.json',
+                           help="the json file provides DP-GEN paramters, should be located in JOB_DIR")
+    parser_rr.add_argument('-v',"--verbose", action = 'store_true',
+                           help="being loud")
+    parser_rr.set_defaults(func=run_report)    
+
     # test 
     parser_test = subparsers.add_parser("test", help="Auto-test for Deep Potential.")
     parser_test.add_argument('PARAM', type=str,
                         help="parameter file, json/yaml format")
     parser_test.add_argument('MACHINE', type=str,
                         help="machine file, json/yaml format")
-    parser_test.set_defaults(func=gen_test)
+    parser_test.set_defaults(func=gen_test)    
 
     # db 
     parser_db = subparsers.add_parser(
         "db",
-        help="Collecting data from Deep Generator.")
-    parser_db.add_argument('PATH', type=str,
-                        help="root path for dpgen modeling")
-    parser_db.add_argument('CALCULATOR', type=str,
-                        help="calculator used for labeling: vasp/pwscf/gaussian")
-    parser_db.add_argument('OUTPUT', type=str,
-                        help="output filename : file.json/file.yaml")
-    parser_db.add_argument("ID_PREFIX", type=str, default=None,
-                                 nargs="?",
-                                 help="prefix of an  entry id")
+        help="Collecting data from DP-GEN.")
+
+    parser_db.add_argument('PARAM', type=str,
+                        help="parameter file, json format")
 
     parser_db.set_defaults(func=db_run)
 
diff --git a/dpgen/remote/decide_machine.py b/dpgen/remote/decide_machine.py
index 465207db6..3a0e3ecf3 100644
--- a/dpgen/remote/decide_machine.py
+++ b/dpgen/remote/decide_machine.py
@@ -21,18 +21,28 @@ def decide_train_machine(mdata):
 	                if profile['purpose'] == 'train':
 	                    mdata['train_machine'] = profile['machine']
 	                    mdata['train_resources'] = profile['resources']
-	                    mdata['deepmd_path'] = profile['deepmd_path']
+	                    if 'deepmd_path' in profile:
+	                    	mdata['deepmd_path'] = profile['deepmd_path']
+	                    elif 'python_path' in profile:
+	                    	mdata['python_path'] = profile['python_path']
 	                    if "group_size" in profile:
 	                    	mdata["train_group_size"] = profile["group_size"]
+	                    if 'deepmd_version' in profile:
+	                    	mdata["deepmd_version"] = profile['deepmd_version']
 	                    continue_flag = True
 	        except:
 	            pass
 	    if "hostname" not in mdata["train"][0]["machine"]:
 	    	mdata["train_machine"] = mdata["train"][0]["machine"]
 	    	mdata["train_resources"] = mdata["train"][0]["resources"]
-	    	mdata["deepmd_path"] = mdata["train"][0]["deepmd_path"]
+	    	if 'deepmd_path' in mdata["train"][0]:
+	    		mdata["deepmd_path"] = mdata["train"][0]["deepmd_path"]
+	    	elif 'python_path' in mdata["train"][0]:
+	    		mdata["python_path"] = mdata["train"][0]["python_path"]
 	    	if "group_size" in mdata["train"][0]:
 	    		mdata["train_group_size"] = mdata["train"][0]["group_size"]
+	    	if 'deepmd_version' in mdata["train"][0]:
+	    		mdata["deepmd_version"] = mdata["train"][0]["deepmd_version"]
 	    	continue_flag = True
 
 	    pd_flag = False
@@ -61,7 +71,15 @@ def decide_train_machine(mdata):
 	            if pd_count ==1:
 	                mdata['train_machine'] = temp_machine   
 	                mdata['train_resources'] = temp_resources
-	                mdata['deepmd_path'] = mdata['train'][machine_idx]['deepmd_path']
+	                if 'deepmd_path' in mdata['train'][machine_idx]:
+	                	mdata['deepmd_path'] = mdata['train'][machine_idx]['deepmd_path']
+	                elif 'python_path' in mdata['train'][machine_idx]:
+	                	mdata['python_path'] = mdata['train'][machine_idx]['python_path']
+	                if 'group_size' in mdata['train'][machine_idx]:
+	                	mdata['train_group_size'] = mdata['train'][machine_idx]['group_size']
+	                if 'deepmd_version' in mdata['train'][machine_idx]:
+	                	mdata['deepmd_version'] = mdata['train'][machine_idx]['deepmd_version']
+
 	                ## No need to wait
 	                pd_flag = True
 	                break
@@ -73,9 +91,14 @@ def decide_train_machine(mdata):
 	            min_machine_idx = np.argsort(pd_count_list)[0]
 	            mdata['train_machine'] = mdata['train'][min_machine_idx]['machine']
 	            mdata['train_resources'] = mdata['train'][min_machine_idx]['resources']
-	            mdata['deepmd_path'] = mdata['train'][min_machine_idx]['deepmd_path']
+	            if 'deepmd_path' in mdata['train'][min_machine_idx]:
+	            	mdata['deepmd_path'] = mdata['train'][min_machine_idx]['deepmd_path']
+	            elif 'python_path' in mdata['train'][min_machine_idx]:
+	            	mdata['python_path'] = mdata['train'][min_machine_idx]['python_path']
 	            if "group_size" in mdata['train'][min_machine_idx]:
 	            	mdata["train_group_size"] = mdata['train'][min_machine_idx]["group_size"]
+	            if 'deepmd_version' in mdata['train'][min_machine_idx]:
+	            	mdata['deepmd_version'] = mdata['train'][min_machine_idx]["deepmd_version"]
 
             ## Record which machine is selected
 	        with open("record.machine","w") as _outfile:
@@ -83,9 +106,14 @@ def decide_train_machine(mdata):
 	            profile['purpose'] = 'train'
 	            profile['machine'] = mdata['train_machine']
 	            profile['resources'] = mdata['train_resources']
-	            profile['deepmd_path'] = mdata['deepmd_path']
+	            if 'deepmd_path' in mdata:
+	            	profile['deepmd_path'] = mdata['deepmd_path']
+	            elif 'python_path' in mdata:
+	            	profile['python_path'] = mdata['python_path']
 	            if "train_group_size" in mdata:
 	            	profile["group_size"] = mdata["train_group_size"]
+	            if 'deepmd_version' in mdata:
+	            	profile['deepmd_version'] = mdata['deepmd_version']
 
 	            json.dump(profile, _outfile, indent = 4)
 	return mdata
diff --git a/dpgen/tools/__init__.py b/dpgen/tools/__init__.py
new file mode 100644
index 000000000..e69de29bb
diff --git a/dpgen/tools/auto_gen_param.py b/dpgen/tools/auto_gen_param.py
new file mode 100755
index 000000000..75faa7337
--- /dev/null
+++ b/dpgen/tools/auto_gen_param.py
@@ -0,0 +1,286 @@
+#%%
+import os
+import argparse
+import json
+from collections import defaultdict
+from itertools import tee
+
+class System(object):
+    current_num_of_system = 0
+    current_num_of_sub_systems = 0
+
+    @property
+    def index_system(self):
+        return self._index_system
+
+    @index_system.setter
+    def index_system(self,value):
+        self._index_system = value
+    
+    @classmethod
+    def register_system(cls):
+        cls.current_num_of_system+=1
+        return cls.current_num_of_system-1
+    
+    @classmethod
+    def register_sub_system(cls):
+        cls.current_num_of_sub_systems+=1
+        return cls.current_num_of_sub_systems-1
+
+    def __init__(self, system_prefix=""):
+        # print(files_list)
+        # if sum(map_relations)>len(files_list):
+        #     raise RuntimeError(
+        #         "files_list not enough;sum(map_relations):%s>len(files_list):%s, %s" 
+        #         % (sum(map_relations),len(files_list),files_list,))
+        self.index_system = self.register_system()
+        self.sub_system_list = []
+        self.system_prefix = system_prefix
+        self.current_idx2 = 0
+    
+    def add_sub_system(self,idx2, files_list):
+        idx1 = self.register_sub_system()
+        idx2 = self.current_idx2 
+        self.sub_system_list.append((idx1, self.index_system, idx2, files_list))
+        self.current_idx2 += 1
+        
+    def get_sub_system(self):
+        return self.sub_system_list
+
+    
+class Iteration(object):
+    current_num_of_itearation = 0
+    current_num_of_sub_itearation = 0
+        
+    @property
+    def index_iteration(self):
+        return self._index_iteration # pylint: disable=no-member
+    
+    @index_iteration.setter
+    def index_iteration(self, value):
+        self._index_sub_iteration = value
+    
+    @classmethod
+    def register_iteration(cls):
+        cls.current_num_of_itearation+=1
+        return cls.current_num_of_itearation-1
+    
+    @classmethod
+    def register_sub_iteartion(cls):
+        cls.current_num_of_sub_itearation +=1
+        return cls.current_num_of_sub_itearation-1
+        
+    def __init__(self, 
+                temps,
+                nsteps_list=[500, 500, 1000, 1000, 3000, 3000, 6000, 6000],
+                sub_iteration_num=8, 
+                ensemble='npt', 
+                press=[1.0, 10.0, 100.0, 1000.0, 5000.0, 10000.0, 20000.0, 50000.0],
+                trj_freq=10):
+        if len(nsteps_list) != sub_iteration_num:
+            raise RuntimeError(f'{nsteps_list}, {sub_iteration_num}; length does not match')
+        self.temps = temps
+        self.index_iteration = self.register_iteration()
+        self.nsteps_list=nsteps_list
+        self.sub_iteration_num=sub_iteration_num
+        self.ensemble=ensemble
+        self.press = press
+        self.trj_freq = trj_freq
+
+    def gen_sub_iter(self, system_list):
+        sub_iter_list = []
+        for idx2 in range(self.sub_iteration_num):
+            iter_dict = {}
+            iter_dict['_idx'] = self.register_sub_iteartion()
+            iter_dict['ensemble'] = self.ensemble
+            iter_dict['nsteps'] = self.nsteps_list[idx2]
+            iter_dict['press'] = self.press
+            iter_dict['sys_idx'] = [ii[0] for ii in system_list if ii[2]==idx2]
+            iter_dict['temps'] = self.temps
+            iter_dict['trj_freq'] = self.trj_freq
+            sub_iter_list.append(iter_dict)
+        return sub_iter_list
+
+def default_map_generator(map_list=[1,1,2,2,2,4,4,4], data_list=None):
+    num = 0
+    # if len(data_list) < sum(map_list):
+    #     raise RuntimeError(f'{data_list} < {map_list};not enough structure to expore, data_list_too_short!')
+    if (data_list is None) and ( all(el%10==0 for el in map_list) ):
+        for ii in map_list:
+            yield [f"{jj:0<5}?" for jj in range(num, num+ii//10)]
+            num+=(ii//10)
+    elif data_list:
+        for ii in map_list:
+            yield [data_list[jj] for jj in range(num, num+ii)]
+            num += ii
+    raise RuntimeError(f"{map_list} length is not enough")
+    #   while True:
+        # yield [data_list[jj] for jj in range(num, num+ii)]
+        # num += ii 
+
+def get_system_list(system_dict,
+    map_list=[1,1,2,2,2,4,4,4],
+    meta_iter_num=4, 
+    sub_iteration_num=8, 
+    map_iterator=None,
+    file_name="POSCAR"):
+    """
+    :type map_iterator: Iterable use to generate sys_configs
+    :Exmaple [['000000', '000001',], ['00000[2-9]',], ['00001?', '000020',],]
+    """
+    if sub_iteration_num != len(map_list):
+        raise RuntimeError(f"{sub_iteration_num},{map_list};sub_iteration_num does not match the length of map_list")
+    
+    system_list = []
+    for system_prefix,data_list in system_dict.items():
+        if map_iterator is None:
+            print('12', data_list)
+            new_map_iterator = default_map_generator(map_list=map_list, data_list=data_list)
+        else:
+            origin_one, new_map_iterator = tee(map_iterator) # pylint: disable=unused-variable
+        # tee means copy;new_map_generator will become a copy of map_iterator 
+        system = System(system_prefix)
+        for idx2 in range(sub_iteration_num):
+            files_list = [os.path.join(system_prefix, jj) for jj in next(new_map_iterator)]
+            system.add_sub_system(idx2=idx2, files_list=files_list)
+        system_list.extend(system.get_sub_system())
+    return system_list
+
+def scan_files(scan_dir="./" ,file_name="POSCAR", min_allow_files_num=20):
+    # will return
+    # files_list=[]
+    system_dict = defaultdict(list)
+    for ii in os.walk(scan_dir):
+        if file_name in ii[2]:
+            system_prefix = os.path.dirname(ii[0])
+            system_suffix = os.path.basename(ii[0])
+            system_dict[system_prefix].append(os.path.join(system_suffix, file_name))
+    for k,v in list(system_dict.items()):
+        if len(v) < min_allow_files_num:
+            del system_dict[k]
+    return system_dict
+
+# def gen_
+    
+def default_temps_generator(melt_point, temps_intervel=0.1, num_temps=5):
+    temps = [50, ]
+    last_temp = 0 
+    for ii in range(num_temps-1): # pylint: disable=unused-variable
+        last_temp = last_temp + temps_intervel*melt_point
+        temps.append(last_temp)
+    yield temps
+    while True:
+        temps = []
+        for ii in range(num_temps):
+            last_temp = last_temp + temps_intervel*melt_point
+            temps.append(last_temp)
+        yield temps
+
+def get_model_devi_jobs(melt_point,
+    system_list,
+    nsteps_list=[500, 500, 1000, 1000, 3000, 3000, 6000, 6000],
+    press=[1.0, 10.0, 100.0, 1000.0, 5000.0, 10000.0, 20000.0, 50000.0],
+    meta_iter_num=4, 
+    sub_iteration_num=8,
+    temps_iterator=None,
+    ensemble="npt",
+    trj_freq=10,
+    temps_intervel=0.1,
+    num_temps=5):
+
+    if temps_iterator is None:
+        temps_iterator = default_temps_generator(melt_point=melt_point, 
+            temps_intervel=temps_intervel, num_temps=num_temps)
+
+    if len(nsteps_list) != sub_iteration_num:
+        raise RuntimeError(f"{nsteps_list}, {sub_iteration_num};length do not match!")
+    model_devi_jobs =[]
+    for ii in range(meta_iter_num): # pylint: disable=unused-variable
+        temps = next(temps_iterator)
+        meta_iter = Iteration(temps=temps,
+            nsteps_list=nsteps_list,
+            sub_iteration_num=sub_iteration_num,
+            ensemble=ensemble,
+            press=press,
+            trj_freq=trj_freq)
+        model_devi_jobs.extend(meta_iter.gen_sub_iter(system_list))
+    return model_devi_jobs
+
+def get_sys_configs(system_list):
+    sys_configs=[[] for ii in system_list]
+    for t in system_list:
+        sys_configs[t[0]]=t[3]
+    return sys_configs
+
+def get_init_data_sys(scan_dir='./', init_file_name='type.raw'):
+
+    init_data_sys = []
+    for t in os.walk(scan_dir):
+        if init_file_name in t[2]:
+            init_data_sys.append(t[0])
+        else: 
+            pass
+    return init_data_sys
+
+
+def get_basic_param_json(melt_point,
+    out_param_filename='param.json',
+    scan_dir="./", 
+    file_name='POSCAR',
+    init_file_name='type.raw',
+    min_allow_files_num=16,
+    map_list=[1,1,2,2,2,4,4,4],
+    meta_iter_num=4,
+    sub_iteration_num=8,
+    map_iterator=None,
+    nsteps_list=[500, 500, 1000, 1000, 3000, 3000, 6000, 6000],
+    press=[1.0, 10.0, 100.0, 1000.0, 5000.0, 10000.0, 20000.0, 50000.0],
+    temps_iterator=None,
+    ensemble="npt",
+    trj_freq=10,
+    temps_intervel=0.1,
+    num_temps=5,):
+
+    init_data_sys = get_init_data_sys(scan_dir=scan_dir, init_file_name=init_file_name)
+    print(f"length of init_data_sys: {len(init_data_sys)} {init_data_sys}")
+    system_dict = scan_files(scan_dir, file_name, min_allow_files_num)
+    print(f"num of different systems: {len(system_dict)}")
+    system_list =get_system_list(system_dict,
+        map_list=map_list, 
+        meta_iter_num=meta_iter_num, 
+        sub_iteration_num=sub_iteration_num, 
+        map_iterator=map_iterator,
+        file_name=file_name)
+
+    sys_configs = get_sys_configs(system_list)
+    print(f"length of sys_configs: {len(sys_configs)}")
+    model_devi_jobs = get_model_devi_jobs(melt_point=melt_point,
+        system_list=system_list,
+        nsteps_list=nsteps_list,
+        press=press,
+        meta_iter_num=meta_iter_num, 
+        sub_iteration_num=sub_iteration_num, 
+        temps_iterator=temps_iterator,
+        ensemble=ensemble,
+        trj_freq=trj_freq,
+        temps_intervel=temps_intervel,
+        num_temps=num_temps)
+    param_dict={
+        'init_data_sys': init_data_sys,
+        'sys_configs':sys_configs,
+        'model_devi_jobs':model_devi_jobs
+    }
+    with open(out_param_filename, 'w') as p:
+        json.dump(param_dict, p, indent=4)
+
+def _main():
+    parser = argparse.ArgumentParser(description='Collect data from inputs and generate basic param.json')
+    parser.add_argument("melt_point", type=float, help="melt_point")
+    # parser.addparser.add_argument("JOB_DIR", type=str, help="the directory of the DP-GEN job")
+    args = parser.parse_args()
+    get_basic_param_json(melt_point=args.melt_point)
+  
+if __name__=='__main__':
+    _main()
+    
+#%%
diff --git a/dpgen/generator/tools/collect_data.py b/dpgen/tools/collect_data.py
similarity index 100%
rename from dpgen/generator/tools/collect_data.py
rename to dpgen/tools/collect_data.py
diff --git a/dpgen/generator/tools/relabel.py b/dpgen/tools/relabel.py
similarity index 94%
rename from dpgen/generator/tools/relabel.py
rename to dpgen/tools/relabel.py
index fd8fdd192..3cc3627f6 100755
--- a/dpgen/generator/tools/relabel.py
+++ b/dpgen/tools/relabel.py
@@ -4,14 +4,14 @@
 import numpy as np
 import subprocess as sp
 sys.path.insert(0, os.path.join(os.path.dirname(os.path.realpath(__file__)), '..'))
-from lib.pwscf import make_pwscf_input
-from lib.siesta import make_siesta_input
-from lib.vasp import make_vasp_incar
-from lib.vasp import system_from_poscar
+from dpgen.generator.lib.pwscf import make_pwscf_input
+from dpgen.generator.lib.siesta import make_siesta_input
+from dpgen.generator.run import make_vasp_incar
 import dpdata
 
 def get_lmp_info(input_file) :
-    lines = [line.rstrip('\n') for line in open(input_file)]
+    with open(input_file) as fp:
+        lines = [line.rstrip('\n') for line in fp]
     for ii in lines :
         words = ii.split()
         if len(words) >= 4 and words[0] == 'variable' :
@@ -75,7 +75,7 @@ def make_pwscf(tdir, fp_params, mass_map, fp_pp_path, fp_pp_files, user_input) :
 def make_siesta(tdir, fp_params, fp_pp_path, fp_pp_files) :
     cwd = os.getcwd()
     os.chdir(tdir)
-    sys_data = system_from_poscar('POSCAR')
+    sys_data = dpdata.System('POSCAR').data
     ret = make_siesta_input(sys_data, fp_pp_files, fp_params)
     open('input', 'w').write(ret)
     os.chdir(cwd)
@@ -200,16 +200,7 @@ def create_tasks(target_folder, param_file, output, fp_json, verbose = True, num
     os.makedirs(output, exist_ok = True)
     if fp_style == 'vasp':
         copy_pp_files(output, fp_pp_path, fp_pp_files)
-        try :
-            fp_params = fp_jdata['fp_params']
-            make_vasp(output, fp_params)
-        except:
-            fp_incar = fp_jdata['fp_incar']
-            cwd_ = os.getcwd()
-            os.chdir(target_folder)
-            fp_incar = os.path.abspath(fp_incar)
-            os.chdir(cwd_)
-            make_vasp_incar(output, fp_incar)
+        make_vasp_incar(fp_params, output)
     if fp_style == 'pwscf' :
         copy_pp_files(output, fp_pp_path, fp_pp_files)        
     if fp_style == 'siesta' :
diff --git a/dpgen/tools/run_report.py b/dpgen/tools/run_report.py
new file mode 100755
index 000000000..ec0ef6dbd
--- /dev/null
+++ b/dpgen/tools/run_report.py
@@ -0,0 +1,25 @@
+#!/usr/bin/env python3
+
+import os,sys,json,glob,argparse,shutil
+import numpy as np
+import subprocess as sp
+from dpgen.tools.stat_sys import stat_sys
+from dpgen.tools.stat_iter import stat_iter, stat_time
+
+
+def run_report(args):
+    report_count = 0
+    if args.stat_sys:
+        stat_sys(args.JOB_DIR, args.param, args.verbose)            
+        report_count += 1
+    # other stats added in the following
+    if args.stat_iter:
+        stat_iter(args.JOB_DIR, args.param, args.verbose)
+        report_count += 1
+    if args.stat_time:
+        stat_time(args.JOB_DIR, args.param, args.verbose)
+        report_count += 1
+    if report_count == 0:
+        print('nothing to report, rerun with -h for help')
+
+    return report_count
diff --git a/dpgen/tools/stat_iter.py b/dpgen/tools/stat_iter.py
new file mode 100644
index 000000000..228b051d4
--- /dev/null
+++ b/dpgen/tools/stat_iter.py
@@ -0,0 +1,77 @@
+#!/usr/bin/env python3
+
+import os,sys,json
+import subprocess
+from collections import defaultdict
+
+import dpdata
+
+def stat_iter(target_folder, 
+            param_file = 'param.json', 
+            verbose = True, 
+            mute = False):
+    jdata={}
+    with open(f"{target_folder}/{param_file}") as param_file:
+        jdata = json.load(param_file)
+    iter_dict = defaultdict(lambda: defaultdict(int))
+    output = subprocess.run([f"wc -l {target_folder}/iter.??????/02.fp/*out", ],
+        shell=True,stdout=subprocess.PIPE).stdout
+    data = output.decode() # split(b'\n')
+    for line in data.split('\n'):
+        if 'out' in line:
+            num, relative_path_doc = line.strip().split(' ')
+            path_doc = os.path.abspath(relative_path_doc)
+            num = int(num)
+            prefix, iter_dirname, stage, out_filename = path_doc.rsplit('/',3)
+            pk_id, out_filename = path_doc.rsplit('/', 1)
+            iter = int(iter_dirname.split('.')[-1])
+            out_id = int(out_filename.strip().split('.')[-2])
+            out_type = out_filename.strip().split('.')[0]
+            iter_dict[pk_id][out_type] += num
+    # for ii in 
+    output2 = subprocess.run([f"ls -d -1 {target_folder}/iter.??????/02.fp/task.*/OUTCAR", ],
+        shell=True,stdout=subprocess.PIPE).stdout
+    data2 = output2.decode()
+    if verbose:
+        # print('find OUTCAR', data2)
+        print("use param_jsonfile jdata['type_map']",  jdata['type_map'])
+    for line in data2.split('\n'):
+        if line:
+            # [/home/felix/workplace/SiC/iter.000002/02.fp/task.018.000040/OUTCAR]
+            path_doc = os.path.abspath(line)
+            pk_id, task_dirname, OUTCAR_filename=path_doc.rsplit('/', 2)
+            try:
+                _sys = dpdata.LabeledSystem(path_doc, type_map = jdata['type_map'] )
+            except:
+                try:
+                    _sys = dpdata.LabeledSystem(path_doc.replace('OUTCAR','vasprun.xml'), type_map = jdata['type_map'])
+                except:
+                    _sys = dpdata.LabeledSystem()
+            if len(_sys) == 1:
+                pass
+            else:
+                if verbose:
+                    print('OUTCAR not label by dpdata, not convergence or unfinshed', path_doc)
+                iter_dict[pk_id]['OUTCAR_not_convergence'] +=1
+            iter_dict[pk_id]['OUTCAR_total_count'] +=1
+    for pk_id in {**iter_dict}:
+        if iter_dict[pk_id]['OUTCAR_total_count']:
+            iter_dict[pk_id]['reff']=round(iter_dict[pk_id]['OUTCAR_not_convergence']/iter_dict[pk_id]['OUTCAR_total_count'],5)
+    for pk_id, value in iter_dict.items():
+        print(f"{pk_id}:candidate:{value['candidate']}"
+                f":rest_failed:{value['rest_failed']}"
+                f":rest_accurate:{value['rest_accurate']}"
+                f":OUTCAR_total_count:{value['OUTCAR_total_count']}"
+                f":OUTCAR_not_convergence:{value['OUTCAR_not_convergence']}"
+                f":reff:{value['reff']}")
+
+def stat_time(target_folder, 
+            param_file = 'param.json', 
+            verbose = True, 
+            mute = False):
+    script = os.path.join(os.path.dirname(__file__), 'update_time.sh')
+    output = subprocess.run([f'bash {script} {target_folder}'],
+        shell=True,stdout=subprocess.PIPE).stdout
+    data = output.decode()
+    print(data)
+
diff --git a/dpgen/generator/tools/stat_data.py b/dpgen/tools/stat_sys.py
old mode 100755
new mode 100644
similarity index 65%
rename from dpgen/generator/tools/stat_data.py
rename to dpgen/tools/stat_sys.py
index 43904fdb0..83ddf75ad
--- a/dpgen/generator/tools/stat_data.py
+++ b/dpgen/tools/stat_sys.py
@@ -4,9 +4,7 @@
 import numpy as np
 import subprocess as sp
 sys.path.append(os.path.join(os.path.dirname(os.path.realpath(__file__)), '..'))
-from lib.vasp import make_vasp_incar
-from lib.vasp import system_from_poscar
-from relabel import get_lmp_info
+from dpgen.tools.relabel import get_lmp_info
 
 def ascii_hist(count) :
     np = (count-1) // 5 + 1
@@ -15,10 +13,13 @@ def ascii_hist(count) :
         ret += '='
     return ret    
 
-def stat_tasks(target_folder, param_file, verbose = True) :
+def stat_sys(target_folder, 
+             param_file = 'param.json', 
+             verbose = True, 
+             mute = False) :
     target_folder = os.path.abspath(target_folder)
-    tool_path = os.path.join(os.path.dirname(os.path.realpath(__file__)), '..', 'template')    
-    jdata = json.load(open(os.path.join(target_folder, param_file)))
+    with open(os.path.join(target_folder, param_file)) as fp:
+        jdata = json.load(fp)
     # goto input        
     cwd = os.getcwd()
     os.chdir(target_folder)
@@ -39,7 +40,7 @@ def stat_tasks(target_folder, param_file, verbose = True) :
         for jj in iter_tasks :
             sys_idx = int(os.path.basename(jj).split('.')[-2])
             sys_tasks_count[sys_idx] += 1
-            linked_file = os.path.realpath(os.path.join(jj, 'conf.lmp'))
+            linked_file = os.path.realpath(os.path.join(jj, 'conf.dump'))
             linked_keys = linked_file.split('/')
             task_record = linked_keys[-5] + '.' + linked_keys[-3] + '.' + linked_keys[-1].split('.')[0]
             task_record_keys = task_record.split('.')
@@ -67,27 +68,19 @@ def stat_tasks(target_folder, param_file, verbose = True) :
         str_blk += " "
     trait_fmt = str_blk + 'ens: %s   T: %10.2f   P: %12.2f   count:   %6d'
     for ii in range(numb_sys):
-        print(sys_fmt % (str(sys[ii]), sys_tasks_count[ii]))
+        if not mute:
+            print(sys_fmt % (str(sys[ii]), sys_tasks_count[ii]))
         for jj in range(len(sys_tasks_all[ii])):
             hist_str = ascii_hist(sys_tasks_all[ii][jj][3])
-            print((trait_fmt + hist_str) % (sys_tasks_all[ii][jj][0],
-                                            sys_tasks_all[ii][jj][1],
-                                            sys_tasks_all[ii][jj][2],
-                                            sys_tasks_all[ii][jj][3]))
-            
+            if not mute:
+                print((trait_fmt + hist_str) % (sys_tasks_all[ii][jj][0],
+                                                sys_tasks_all[ii][jj][1],
+                                                sys_tasks_all[ii][jj][2],
+                                                sys_tasks_all[ii][jj][3]))
+    os.chdir(cwd)
+    return sys, sys_tasks_count, sys_tasks_all
 
-def _main()   :
-    parser = argparse.ArgumentParser(description='Some data statistics of DP-GEN iterations')
-    parser.add_argument("JOB_DIR", type=str, 
-                        help="the directory of the DP-GEN job")
-    parser.add_argument('-p',"--parameter", type=str, default = 'param.json',
-                        help="the json file provides DP-GEN paramters, should be located in JOB_DIR")
-    parser.add_argument('-v',"--verbose", action = 'store_true',
-                        help="being loud")
-    args = parser.parse_args()
-    
-    stat_tasks(args.JOB_DIR, args.parameter, args.verbose)
+def run_report(args):
+    stat_tasks(args.JOB_DIR, args.param, args.verbose)            
 
 
-if __name__ == '__main__':
-    _main()
diff --git a/dpgen/tools/update_time.sh b/dpgen/tools/update_time.sh
new file mode 100755
index 000000000..29a08e311
--- /dev/null
+++ b/dpgen/tools/update_time.sh
@@ -0,0 +1,88 @@
+#!/bin/bash
+
+model_devi_paral_cores=1
+
+if [[ -n $1 ]]
+then
+        target_dir=$1
+else
+        target_dir="./"
+fi
+
+if [[ -a time.log ]]
+then
+	rm time.log
+fi
+for train_dir in `ls -d -1 $target_dir/iter.??????/00.train/`;do
+sec=0
+tothour=0
+upload_task_dir_num=0
+recycle_task_file_num=0
+# echo $train_dir
+upload_task_dir_num=$(ls -1 -d $train_dir/??? |wc -l)
+if [[ -a train_time.log ]]
+then
+	rm train_time.log
+fi
+grep -H --text 'wall time'  $train_dir/???/train.log > train_time.log
+recycle_task_file_num=$(wc -l < train_time.log)
+ while read line; do
+mysec=$(echo "$line" |cut -d: -f4 |sed 's/s\| //g')
+sec=$(echo "$mysec + $sec" | bc)
+   done < train_time.log
+# echo $hour:$min:$sec
+tothour=$(echo "scale=3; $sec/3600"|bc)
+echo "00.train:$(realpath $train_dir):paral_cores:GPUV100:upload_task_dir_num:$upload_task_dir_num:recycle_task_file_num:$recycle_task_file_num:total core hour:$tothour" | tee -a time.log
+done
+
+for model_devi_dir in `ls -d -1 $target_dir/iter.??????/01.model_devi/`;do
+sec=0
+min=0
+hour=0
+tothour=0
+upload_task_dir_num=0
+recycle_task_file_num=0
+# echo $model_devi_dir
+upload_task_dir_num=$(ls -1 -d $model_devi_dir/task.* |wc -l)
+if [[ -a model_devi_time.log ]]
+then
+	rm model_devi_time.log
+fi
+grep -H --text 'wall'  $model_devi_dir/task.*/log.lammps > model_devi_time.log
+recycle_task_file_num=$(wc -l < model_devi_time.log)
+ while read line; do
+mysec=$(echo "$line" |cut -d: -f5)
+sec=$(echo "$mysec + $sec" | bc)
+mymin=$(echo "$line" |cut -d: -f4)
+min=$(echo "$mymin + $min" | bc)
+myhour=$(echo "$line" |cut -d: -f3)
+hour=$(echo "$myhour + $hour" | bc)
+   done < model_devi_time.log
+# echo $hour:$min:$sec
+tothour=$(echo "scale=3; ($hour*3600+$min*60+$sec)*$model_devi_paral_cores/3600"|bc)
+echo "01.model_devi:$(realpath $model_devi_dir):paral_cores:$model_devi_paral_cores:upload_task_dir_num:$upload_task_dir_num:recycle_task_file_num:$recycle_task_file_num:total core hour:$tothour" | tee -a time.log
+done
+
+for fp_dir in `ls -d -1 $target_dir/iter.??????/02.fp/`;do
+core_sec=0
+tothour=0
+upload_task_dir_num=0
+recycle_task_file_num=0
+# echo $fp_dir
+upload_task_dir_num=$(ls -1 -d $fp_dir/task.* |wc -l)
+if [[ -a fp_time.log ]]
+then
+	rm fp_time.log
+fi
+grep -H --text 'CPU time' $fp_dir/task.*/OUTCAR > fp_time.log
+recycle_task_file_num=$(wc -l < fp_time.log)
+ while read line;do
+mysec=$(echo "$line" |cut -d: -f3 |sed 's| ||g')
+file_name=$(echo "$line" | cut -d: -f1)
+fp_paral_cores=$(grep 'total cores' $file_name |grep -o '[0-9]*')
+core_sec=$(echo "$mysec * $fp_paral_cores + $core_sec" | bc)
+   done < fp_time.log
+tothour=$(echo "scale=3; $core_sec/3600"|bc)
+echo "02.fp:$(realpath $fp_dir):paral_cores:$fp_paral_cores:upload_task_dir_num:$upload_task_dir_num:recycle_task_file_num:$recycle_task_file_num:total core hour:$tothour" | tee -a time.log
+done
+wc -l $target_dir/iter.??????/02.fp/*out> candi_fail_accu.log
diff --git a/examples/.DS_Store b/examples/.DS_Store
new file mode 100644
index 000000000..c3ea4212b
Binary files /dev/null and b/examples/.DS_Store differ
diff --git a/examples/database/param_Ti.json b/examples/database/param_Ti.json
new file mode 100644
index 000000000..5b222f30a
--- /dev/null
+++ b/examples/database/param_Ti.json
@@ -0,0 +1,19 @@
+{
+	"path" : "/path/to/Ti",
+	"calculator" : "vasp",
+	"_comment" : "Current only support VASP", 
+	"output" : "./db_Ti.json",
+	"id_prefix" : "",
+	"config_info_dict" : {
+	"fcc-bulk" : [0,1,2,3,4,5,6,7],
+	"hcp-bulk" : [8,9,10,11,12,13,14,15],
+	"bcc-bulk" : [16,17,18,19,20,21,22,23],
+	"fcc-surf-100" : [24,25,26,27,28,29,30,31],
+	"fcc-surf-111" : [32,33,34,35,36,37,38,39],
+	"fcc-surf-110" : [40,41,42,43,44,45,46,47],
+	"hcp-surf-001" : [48,49,50,51,52,53,54,55],
+	"hcp-surf-100" : [56,57,58,59,60,61,62,63],
+	"hcp-surf-110" : [64,65,66,67,68,69,70,71]
+	},
+	"skip_init" : true
+}
diff --git a/examples/machine/machine-lsf.json b/examples/machine/machine-lsf.json
new file mode 100644
index 000000000..f10ed82fb
--- /dev/null
+++ b/examples/machine/machine-lsf.json
@@ -0,0 +1,93 @@
+{
+  "train": [
+    {
+      "machine": {
+        "machine_type": "lsf",
+        "hostname": "localhost",
+        "port": 22,
+        "username": "ypliu",
+        "work_path": "/data/home/ypliu/test/deepmd-tutorial/cp2k_dpgen/dpmd"
+      },
+      "resources": {
+        "_comment": "this part should be modified if GPU resources could be called directly by LSF",
+        "node_cpu": 4,
+        "numb_node": 1,
+        "task_per_node": 4,
+        "partition": "gpu",
+        "exclude_list": [],
+        "mem_limit": 11,
+        "source_list": [
+          "/data/home/ypliu/test/deepmd-tutorial/cp2k_dpgen/source_env.sh",
+          "/data/home/ypliu/test/deepmd-tutorial/cp2k_dpgen/test_gpu_sub.sh"
+        ],
+        "module_list": [
+          "vasp/5.4.4",
+          "cuda"
+        ],
+        "time_limit": "23:0:0"
+      },
+      "deepmd_path": "/data/home/ypliu/deepmd/deepmd_root"
+    }
+  ],
+  "model_devi": [
+    {
+      "machine": {
+        "machine_type": "lsf",
+        "hostname": "localhost",
+        "port": 22,
+        "username": "ypliu",
+        "work_path": "/data/home/ypliu/test/deepmd-tutorial/cp2k_dpgen/lammps"
+      },
+      "resources": {
+        "_comment": "this part should be modified if GPU resources could be called directly by LSF",
+        "node_cpu": 4,
+        "numb_node": 1,
+        "task_per_node": 4,
+        "partition": "gpu",
+        "exclude_list": [],
+        "mem_limit": 11,
+        "source_list": [
+          "/data/home/ypliu/test/deepmd-tutorial/cp2k_dpgen/source_env.sh",
+          "/data/home/ypliu/test/deepmd-tutorial/cp2k_dpgen/test_gpu_sub.sh"
+        ],
+        "module_list": [
+          "vasp/5.4.4",
+          "cuda",
+          "gcc/4.9.4"
+        ],
+        "time_limit": "23:0:0"
+      },
+      "command": "/data/home/ypliu/lammps/lammps-7Aug19/src/lmp_mpi",
+      "group_size": 10
+    }
+  ],
+  "fp": [
+    {
+      "machine": {
+        "machine_type": "lsf",
+        "hostname": "localhost",
+        "port": 22,
+        "username": "ypliu",
+        "work_path": "/data/home/ypliu/test/deepmd-tutorial/cp2k_dpgen/cp2k"
+      },
+      "resources": {
+        "cvasp": false,
+        "task_per_node": 28,
+        "node_cpu": 28,
+        "exclude_list": [],
+        "mem_limit": 128,
+        "with_mpi": true,
+        "source_list": [],
+        "module_list": [
+          "intel/17.0.1",
+          "mpi/intel/2017.1.132"
+        ],
+        "time_limit": "96:0:0",
+        "partition": "q2680v4m128",
+        "_comment": "that's Bel"
+      },
+      "command": "/share/apps/cp2k-5.0/Linux-x86-64-intel-host/cp2k.popt -i input.inp",
+      "group_size": 5
+    }
+  ]
+}
\ No newline at end of file
diff --git a/examples/run/dp-lammps-vasp-et/param_elet.json b/examples/run/dp-lammps-vasp-et/param_elet.json
new file mode 100644
index 000000000..b0f08c7cd
--- /dev/null
+++ b/examples/run/dp-lammps-vasp-et/param_elet.json
@@ -0,0 +1,104 @@
+{
+    "type_map":		["Al", "Mg"],
+    "mass_map":		[27, 24],
+    "use_ele_temp":	2,
+
+    "init_data_prefix":	"/home/wanghan/study/deep.md/data/almgop.20/init//",
+
+    "init_data_sys":	[
+	"al.fcc.01x01x01/02.md/sys-0004/deepmd",
+	"mg.fcc.01x01x01/02.md/sys-0004/deepmd"
+    ],
+    "init_batch_size":	[1,1],
+    "sys_configs":	[
+	["/home/wanghan/study/deep.md/data/almgop.20/init/al.fcc.02x02x02/01.scale_pert/sys-0032/scale-1.000/00000[0-4]/POSCAR"],
+	["/home/wanghan/study/deep.md/data/almgop.20/init/mg.fcc.02x02x02/01.scale_pert/sys-0032/scale-1.000/00000[0-4]/POSCAR"]
+    ],
+    "sys_batch_size":	[1,1],
+
+    "_comment":		" 00.train ",
+    "numb_models":	4,
+    "default_training_param" : {
+	"_comment": " model parameters",
+	"model" : {
+	    "descriptor": {
+		"type":		"se_a",
+		"sel":		[90, 90],
+		"rcut_smth":	1.80,
+		"rcut":		6.00,
+		"neuron":	[10, 20, 40],
+		"resnet_dt":	false,
+		"axis_neuron":	4,
+		"seed":		1
+	    },
+	    "fitting_net" : {
+		"neuron":	[120, 120, 120],
+		"resnet_dt":	true,
+		"numb_fparam":	10,
+		"seed":		1
+	    }
+	},
+
+	"loss" : {
+	    "start_pref_e":	0.02,
+	    "limit_pref_e":	1,
+	    "start_pref_f":	1000,
+	    "limit_pref_f":	1,
+	    "start_pref_v":	0,
+	    "limit_pref_v":	0
+	},
+
+	"learning_rate" : {
+	    "start_lr":		0.001,
+	    "decay_steps":	5000,
+	    "decay_rate":	0.95
+	},
+
+	"_comment": " traing controls",
+	"training" : {
+	    "systems":		[],
+	    "set_prefix":	"set",
+	    "stop_batch":	1000,
+	    "batch_size":	1,
+
+	    "seed":		1,
+
+	    "_comment": " display and restart",
+	    "_comment": " frequencies counted in batch",
+	    "disp_file":	"lcurve.out",
+	    "disp_freq":	1000,
+	    "numb_test":	1,
+	    "save_freq":	1000,
+	    "save_ckpt":	"model.ckpt",
+	    "load_ckpt":	"model.ckpt",
+	    "disp_training":true,
+	    "time_training":true,
+	    "profiling":	false,
+	    "profiling_file":	"timeline.json"
+	},
+	"_comment":		"that's all"
+    },
+
+    "_comment":		" 01.model_devi ",
+    "_comment": "model_devi_skip: the first x of the recorded frames",
+    "model_devi_dt":		0.002,
+    "model_devi_skip":		0,
+    "model_devi_f_trust_lo":	0.05,
+    "model_devi_f_trust_hi":	0.20,
+    "model_devi_e_trust_lo":	1e10,
+    "model_devi_e_trust_hi":	1e10,
+    "model_devi_clean_traj":	false,
+    "model_devi_jobs":	[
+	{ "_idx": 0, "ensemble": "npt", "nsteps": 50, "press": [1.0,2.0], "sys_idx": [0, 1], "temps": [50,100], "trj_freq": 10 }
+    ],
+    "_comment":		" 02.fp ",
+    "fp_style":		"vasp",
+    "shuffle_poscar":	false,
+    "fp_task_max":	8,
+    "fp_task_min":	2,
+    "fp_pp_path":	"/home/wanghan/study/deep.md/dpgen/almg/vasp",
+    "fp_pp_files":	["POTCAR.Al", "POTCAR.Mg"],
+    "fp_incar":         "/home/wanghan/study/deep.md/dpgen/almg/vasp/INCAR",
+    "_comment":		" that's all "
+}
+
diff --git a/examples/run/dp_lammps_gaussian/dodecane/dodecane.json b/examples/run/dp_lammps_gaussian/dodecane/dodecane.json
new file mode 100644
index 000000000..12b15f7b7
--- /dev/null
+++ b/examples/run/dp_lammps_gaussian/dodecane/dodecane.json
@@ -0,0 +1,92 @@
+{    
+    "type_map":		["C", "H"],
+    "mass_map":		[12.011, 1.008],
+    "init_data_prefix":	"/home/jzzeng/0719dodecane/gen/",
+    "init_data_sys":	["init_data"],
+	  "init_multi_systems": true,
+    "init_batch_size":	["auto"],
+    "sys_configs":	[
+	    ["/home/jzzeng/0719dodecane/gen/data.dodecane.atomic"]
+    ],
+    "sys_batch_size":	["auto"],
+	  "sys_format":"lammps/lmp",
+    "numb_models":	4,
+    "train_param":	"input.json",
+    "default_training_param" : {
+      "model":{
+        "type_map": ["C","H"],
+        "descriptor":{
+          "type":"se_a",
+          "sel": [40, 80],
+          "rcut_smth": 1.00,
+          "rcut": 6.00,
+          "neuron":	[25, 50, 100],
+          "resnet_dt":	false,
+          "axis_neuron":	12
+        },
+        "fitting_net":{
+          "neuron":		[240, 240, 240],
+          "resnet_dt":		true
+        }
+      },
+      "learning_rate":{
+        "type": "exp",
+        "start_lr":		0.001,
+        "decay_steps":		400,
+        "decay_rate":		0.99
+      },
+      "loss":{
+        "start_pref_e":		0.02,
+        "limit_pref_e":		1,
+        "start_pref_f":		1000,
+        "limit_pref_f":		1,
+        "start_pref_v":		0,
+        "limit_pref_v":		0,
+        "start_pref_pf":    0,
+        "limit_pref_pf":    0
+      },
+      "training":{
+        "set_prefix":		"set",    
+        "stop_batch":		400000,
+        "disp_file":		"lcurve.out",
+        "disp_freq":		1000,
+        "numb_test":		1,
+        "save_freq":		1000,
+        "save_ckpt":		"model.ckpt",
+        "load_ckpt":		"model.ckpt",
+        "disp_training":	true,
+        "time_training":	true,
+        "profiling":		false,
+        "profiling_file":	"timeline.json"
+      }
+    },
+    "use_clusters": true,
+    "cluster_cutoff": 3.5,
+    "cluster_minify": true,
+    "use_relative": true,
+    "epsilon": 1.0,
+    "model_devi_dt":		0.0001,
+    "model_devi_skip":		100,
+    "model_devi_f_trust_lo":	0.20,
+    "model_devi_f_trust_hi":	0.45,
+    "model_devi_e_trust_lo":	1e10,
+    "model_devi_e_trust_hi":	1e10,
+    "model_devi_clean_traj":	false,
+    "model_devi_jobs":	[
+      {"sys_idx": [0], "temps": [  3000], "trj_freq": 10, "nsteps": 2000, "ensemble": "nvt", "_idx": "00"},
+      {"sys_idx": [0], "temps": [  3000], "trj_freq": 10, "nsteps": 4000, "ensemble": "nvt", "_idx": "01"},
+      {"sys_idx": [0], "temps": [  3000], "trj_freq": 10, "nsteps": 8000, "ensemble": "nvt", "_idx": "02"},
+      {"sys_idx": [0], "temps": [  3000], "trj_freq": 10, "nsteps": 16000, "ensemble": "nvt", "_idx": "03"}
+    ],
+    "fp_style":		"gaussian",
+    "shuffle_poscar":	false,
+    "fp_task_max":	1000,
+    "fp_task_min":	10,
+    "fp_pp_path":	"/home/jzzeng/",
+    "fp_pp_files":	[],
+    "fp_params":	{
+      "keywords": "force mn15/6-31g**",
+      "nproc":  4,
+      "multiplicity": "auto"
+    }
+}
diff --git a/examples/test/param.json b/examples/test/deepmd_param.json
similarity index 80%
rename from examples/test/param.json
rename to examples/test/deepmd_param.json
index 2ca1c5b98..294455623 100644
--- a/examples/test/param.json
+++ b/examples/test/deepmd_param.json
@@ -23,21 +23,6 @@
         "model_name":false,
         "model_param_type":false
     },
-    "deepmd_model_dir":	"somewhere/example/Al_model",
-    "deepmd_type_map":	[
-	"Al"
-    ],
-    "meam_potfile_dir":	"meam",
-    "meam_type_map":	[
-	"Al", "Si", "Mg", "Cu", "Fe"
-    ],
-    "meam_potfile":	[
-	"library.meam",
-	"AlSiMgCuFe.meam"
-    ],
-    "meam_param_type":	[
-	"AlS", "SiS", "MgS", "CuS", "FeS"
-    ],
 
     "_comment":"00.equi",
     "store_stable":true,
diff --git a/examples/test/machine.json b/examples/test/machine.json
deleted file mode 100644
index d879f1e59..000000000
--- a/examples/test/machine.json
+++ /dev/null
@@ -1,75 +0,0 @@
-{
-    "deepmd_path":	"the folder of deepmd",
-    "train_machine":	{
-	"machine_type":	"slurm",
-	"hostname" :	"localhost",
-	"port" :	22,
-	"username":	"username",
-    	"password":     "password",
-	"work_path" :	"the path of workplace",
-	"_comment" :	"that's all"
-    },
-    "train_resources":	{
-	"numb_node":	1,
-	"numb_gpu":	1,
-	"task_per_node":7,
-	"source_list":	[ "the path of deepmd source" ],
-	"module_list":	[ ],
-	"time_limit":	"23:0:0",
-	"mem_limit":	32,
-	"_comment":	"that's all"
-    },
-
-    "lmp_command":	"the command of lammps",
-    "model_devi_group_size":	10,
-    "_comment":		"model_devi on localhost",
-    "model_devi_machine":	{
-	"machine_type":	"slurm",
-	"hostname" :	"localhost",
-	"port" :	22,
-	"username":	"username",
-    	"password":     "password",
-	"work_path" :	"the path of workplace",
-	"_comment" :	"that's all"
-    },
-    "_comment": " if use GPU, numb_nodes(nn) should always be 1 ",
-    "_comment": " if numb_nodes(nn) = 1 multi-threading rather than mpi is assumed",
-    "model_devi_resources":	{
-	"numb_node":	1,
-	"numb_gpu":	0,
-	"task_per_node":8,
-	"partition" : "partition",
-	"source_list":	["the path of lammps source" ],
-	"module_list":	[ ],
-	"time_limit":	"19:0:0",
-	"mem_limit":	32,
-	"_comment":	"that's all"
-    },
-
-    "_comment":         "fp on localhost ",
-    "fp_command":       "the command of vasp",
-    "fp_group_size":    1,
-    "fp_machine":       {
-        "machine_type": "slurm",
-        "hostname" :    "localhost",
-        "port" :        22,
-        "username":     "username",
-        "password":     "password",
-        "work_path" :   "the path of workplace",
-        "_comment" :    "that's all"
-    },
-    "fp_resources":     {
-        "task_per_node":16,
-        "numb_gpu":     0,
-        "source_list":  ["the path of source" ],
-        "module_list":  [],
-	"with_mpi" : 1,
-	"partition" : "CPU-Node",
-        "time_limit":   "20:0:0",
-        "mem_limit":    64,
-        "_comment":     "that's all"
-    },
-
-
-    "_comment":		" that's all "
-}
diff --git a/examples/test/machine.yaml b/examples/test/machine.yaml
deleted file mode 100644
index 15a43841a..000000000
--- a/examples/test/machine.yaml
+++ /dev/null
@@ -1,64 +0,0 @@
----
-deepmd_path: the folder of deepmd
-train_machine:
-  machine_type: slurm
-  hostname: localhost
-  port: 22
-  username: username
-  password: password
-  work_path: the path of workplace
-  _comment: that's all
-train_resources:
-  numb_node: 1
-  numb_gpu: 1
-  task_per_node: 7
-  source_list:
-  - the path of deepmd source
-  module_list: []
-  time_limit: '23:0:0'
-  mem_limit: 32
-  _comment: that's all
-lmp_command: the command of lammps
-model_devi_group_size: 10
-_comment: " that's all "
-model_devi_machine:
-  machine_type: slurm
-  hostname: localhost
-  port: 22
-  username: username
-  password: password
-  work_path: the path of workplace
-  _comment: that's all
-model_devi_resources:
-  numb_node: 1
-  numb_gpu: 0
-  task_per_node: 8
-  partition: partition
-  source_list:
-  - the path of lammps source
-  module_list: []
-  time_limit: '19:0:0'
-  mem_limit: 32
-  _comment: that's all
-fp_command: the command of vasp
-fp_group_size: 1
-fp_machine:
-  machine_type: slurm
-  hostname: localhost
-  port: 22
-  username: username
-  password: password
-  work_path: the path of workplace
-  _comment: that's all
-fp_resources:
-  task_per_node: 16
-  numb_gpu: 0
-  source_list:
-  - the path of source
-  module_list: []
-  with_mpi: 1
-  partition: CPU-Node
-  time_limit: '20:0:0'
-  mem_limit: 64
-  _comment: that's all
-
diff --git a/examples/test/meam_param.json b/examples/test/meam_param.json
new file mode 100644
index 000000000..5beff5324
--- /dev/null
+++ b/examples/test/meam_param.json
@@ -0,0 +1,60 @@
+{
+    "_comment": "models",
+    "potcar_map" : {
+	"Al" : "/somewhere/example/POTCAR" 
+    },
+    "conf_dir":"confs/Al/std-fcc",
+    "key_id":"key id of Material project",
+    "task_type":"meam",
+    "task":"all",
+
+    "vasp_params":	{
+	"ecut":		650,
+	"ediff":	1e-6,
+	"kspacing":	0.1,
+	"kgamma":	false,
+	"npar":		1,
+	"kpar":		1,
+	"_comment":	" that's all "
+    },
+    "lammps_params":    {
+        "model_dir":"somewhere/example/meam",
+        "type_map":["Al","Si","Mg","Cu","Fe"],
+        "model_name":["meam.AlSiMgCuFe","meam.library"],
+        "model_param_type":["AlS", "SiS", "MgS", "CuS", "FeS"]
+    },
+
+    "_comment":"00.equi",
+    "store_stable":true,
+
+    "_comment": "01.eos",
+    "vol_start":	12,
+    "vol_end":		22,
+    "vol_step":		0.5,
+
+    "_comment": "02.elastic",
+    "norm_deform":	2e-2,
+    "shear_deform":	5e-2,
+    
+    "_comment":"03.vacancy",
+    "supercell":[3,3,3],
+
+    "_comment":"04.interstitial",
+    "insert_ele":["Al"],
+    "reprod-opt":false,
+
+    "_comment": "05.surface",
+    "min_slab_size":	10,
+    "min_vacuum_size":	11,
+    "_comment": "pert xz to work around vasp bug...",
+    "pert_xz":		0.01,
+    "max_miller": 2,
+    "static-opt":false,
+    "relax_box":false,    
+
+    "_comment":"06.phonon",
+    "supercell_matrix":[2,2,2],
+    "band":"0 1 0  0.5 1 0.5  0.375 0.75 0.375  0  0  0  0.5 0.5 0.5",
+
+    "_comment":	"that's all"
+}
diff --git a/examples/test/param.yaml b/examples/test/param.yaml
deleted file mode 100644
index b28017565..000000000
--- a/examples/test/param.yaml
+++ /dev/null
@@ -1,66 +0,0 @@
----
-_comment: that's all
-potcar_map:
-  Al: "/somewhere/example/POTCAR"
-conf_dir: confs/Al/std-fcc
-key_id: key id of Material project
-task_type: deepmd
-task: all
-vasp_params:
-  ecut: 650
-  ediff: 1.0e-06
-  kspacing: 0.1
-  kgamma: false
-  npar: 1
-  kpar: 1
-  _comment: " that's all "
-lammps_params:
-  model_dir: somewhere/example/Al_model
-  type_map:
-  - Al
-  model_name: false
-  model_param_type: false
-deepmd_model_dir: somewhere/example/Al_model
-deepmd_type_map:
-- Al
-meam_potfile_dir: meam
-meam_type_map:
-- Al
-- Si
-- Mg
-- Cu
-- Fe
-meam_potfile:
-- library.meam
-- AlSiMgCuFe.meam
-meam_param_type:
-- AlS
-- SiS
-- MgS
-- CuS
-- FeS
-store_stable: true
-vol_start: 12
-vol_end: 22
-vol_step: 0.5
-norm_deform: 0.02
-shear_deform: 0.05
-supercell:
-- 3
-- 3
-- 3
-insert_ele:
-- Al
-reprod-opt: false
-min_slab_size: 10
-min_vacuum_size: 11
-pert_xz: 0.01
-max_miller: 2
-static-opt: false
-relax_box: false
-supercell_matrix:
-- 2
-- 2
-- 2
-band: 0 1 0  0.5 1 0.5  0.375 0.75 0.375  0  0  0  0.5 0.5 0.5
-
diff --git a/examples/test/vasp_param.json b/examples/test/vasp_param.json
new file mode 100644
index 000000000..2ec2ed9df
--- /dev/null
+++ b/examples/test/vasp_param.json
@@ -0,0 +1,54 @@
+{
+    "_comment": "models",
+    "potcar_map" : {
+	      "Al" : "/somewhere/example/POTCAR" 
+    },
+    "conf_dir":"confs/Al/std-fcc",
+    "key_id":"key id of Material project",
+    "task_type":"vasp",
+    "task":"all",
+
+  "vasp_params":	{
+	"ecut":		650,
+	"ediff":	1e-6,
+	"kspacing":	0.1,
+	"kgamma":	false,
+	"npar":		1,
+	"kpar":		1,
+	"_comment":	" that's all "
+    },
+
+    "_comment":"00.equi",
+    "store_stable":true,
+
+    "_comment": "01.eos",
+    "vol_start":	12,
+    "vol_end":		22,
+    "vol_step":		0.5,
+
+    "_comment": "02.elastic",
+    "norm_deform":	2e-2,
+    "shear_deform":	5e-2,
+    
+    "_comment":"03.vacancy",
+    "supercell":[3,3,3],
+
+    "_comment":"04.interstitial",
+    "insert_ele":["Al"],
+    "reprod-opt":false,
+
+    "_comment": "05.surface",
+    "min_slab_size":	10,
+    "min_vacuum_size":	11,
+    "_comment": "pert xz to work around vasp bug...",
+    "pert_xz":		0.01,
+    "max_miller": 2,
+    "static-opt":false,
+    "relax_box":false,    
+
+    "_comment":"06.phonon",
+    "supercell_matrix":[2,2,2],
+    "band":"0 1 0  0.5 1 0.5  0.375 0.75 0.375  0  0  0  0.5 0.5 0.5",
+
+    "_comment":	"that's all"
+}
diff --git a/examples/test/vasp_poscar_param.json b/examples/test/vasp_poscar_param.json
new file mode 100644
index 000000000..eeca53d7d
--- /dev/null
+++ b/examples/test/vasp_poscar_param.json
@@ -0,0 +1,47 @@
+{
+    "_comment": "models",
+    "potcar_map" : {
+	      "Al" : "/somewhere/example/POTCAR" 
+    },
+    "conf_dir":"confs/Al/std-fcc",
+    "key_id":"key id of Material project",
+    "task_type":"vasp",
+    "task":"all",
+    
+   "relax_incar":"somewhere/relax_incar",
+   "scf_incar":"somewhere/scf_incar",
+
+    "_comment":"00.equi",
+    "store_stable":true,
+
+    "_comment": "01.eos",
+    "vol_start":	12,
+    "vol_end":		22,
+    "vol_step":		0.5,
+
+    "_comment": "02.elastic",
+    "norm_deform":	2e-2,
+    "shear_deform":	5e-2,
+    
+    "_comment":"03.vacancy",
+    "supercell":[3,3,3],
+
+    "_comment":"04.interstitial",
+    "insert_ele":["Al"],
+    "reprod-opt":false,
+
+    "_comment": "05.surface",
+    "min_slab_size":	10,
+    "min_vacuum_size":	11,
+    "_comment": "pert xz to work around vasp bug...",
+    "pert_xz":		0.01,
+    "max_miller": 2,
+    "static-opt":false,
+    "relax_box":false,    
+
+    "_comment":"06.phonon",
+    "supercell_matrix":[2,2,2],
+    "band":"0 1 0  0.5 1 0.5  0.375 0.75 0.375  0  0  0  0.5 0.5 0.5",
+
+    "_comment":	"that's all"
+}
diff --git a/setup.py b/setup.py
index 20496d7f5..c2451552d 100755
--- a/setup.py
+++ b/setup.py
@@ -39,8 +39,10 @@
               'dpgen/data/tools',
               'dpgen/remote',
               'dpgen/dispatcher',
-              'dpgen/database'
+              'dpgen/database',
+              'dpgen/tools'
     ],
+    data_files = [('dpgen/tools/', ['dpgen/tools/update_time.sh', ])],
     # package_data={'example':['*.json']},
     classifiers=[
         "Programming Language :: Python :: 3.6",
diff --git a/tests/data/surf-100.POSCAR b/tests/data/surf-100.POSCAR
index f9ee253b3..22073df90 100644
--- a/tests/data/surf-100.POSCAR
+++ b/tests/data/surf-100.POSCAR
@@ -1,14 +1,20 @@
-Type6
-1.0
-2.899138 0.000000 0.000000
-0.000000 2.899138 0.000000
-0.000000 0.000000 16.400000
+ X 
+ 1.0000000000000000
+     4.0999999999999996    0.0000000000000000    0.0000000000000000
+     0.0000000000000000    4.0999999999999996    0.0000000000000000
+     0.0000000000000000    0.0000000000000000   10.2520000000000007
 Al 
-6 
-direct
-0.000000 0.000000 0.812500 Type0+
-0.000000 0.000000 0.312500 Type0+
-0.500000 0.500000 0.937500 Type0+
-0.000000 0.000000 0.562500 Type0+
-0.500000 0.500000 0.687500 Type0+
-0.500000 0.500000 0.437500 Type0+
+12 
+Cartesian
+  2.0499999999999998  2.0499999999999998  4.1010000000000000
+  0.0000000000000000  2.0499999999999998  6.1509999999999998
+  0.0000000000000000  0.0000000000000000  4.1010000000000000
+  0.0000000000000000  0.0000000000000000  8.2010000000000005
+  2.0499999999999998  2.0499999999999998  8.2010000000000005
+  2.0499999999999998  0.0000000000000000 10.2510000000000012
+  2.0499999999999998  0.0000000000000000  2.0510000000000002
+  0.0000000000000000  2.0499999999999998 10.2510000000000012
+  2.0499999999999998  0.0000000000000000  6.1509999999999998
+  2.0499999999999998  2.0499999999999998  0.0010000000000003
+  0.0000000000000000  2.0499999999999998  2.0510000000000002
+  0.0000000000000000  0.0000000000000000  0.0010000000000003
diff --git a/tests/data/surf.json b/tests/data/surf.json
index 1f22f2bab..63c7bc418 100644
--- a/tests/data/surf.json
+++ b/tests/data/surf.json
@@ -10,7 +10,7 @@
     1,
     1
   ],
-  "z_min": 9,
+  "layer_numb": 3,
   "vacuum_max": 9,
   "vacuum_resol": [
     0.5,
diff --git a/tests/database/data.tar.gz b/tests/database/data.tar.gz
index 2f733dd0f..ad7e54d6b 100644
Binary files a/tests/database/data.tar.gz and b/tests/database/data.tar.gz differ
diff --git a/tests/database/param_Al.json b/tests/database/param_Al.json
new file mode 100644
index 000000000..3295d8ce8
--- /dev/null
+++ b/tests/database/param_Al.json
@@ -0,0 +1,19 @@
+{
+	"path" : "./",
+	"calculator" : "vasp",
+	"_comment" : "vasp/pwscf/gaussian",
+	"output" : "dpgen_db.json",
+	"id_prefix" : "",
+	"config_info_dict" : {
+	"fcc-bulk" : [0,1,2,3,4,5,6,7],
+	"hcp-bulk" : [8,9,10,11,12,13,14,15],
+	"bcc-bulk" : [16,17,18,19,20,21,22,23],
+	"fcc-surf-100" : [24,25,26,27,28,29,30,31],
+	"fcc-surf-111" : [32,33,34,35,36,37,38,39],
+	"fcc-surf-110" : [40,41,42,43,44,45,46,47],
+	"hcp-surf-001" : [48,49,50,51,52,53,54,55],
+	"hcp-surf-100" : [56,57,58,59,60,61,62,63],
+	"hcp-surf-110" : [64,65,66,67,68,69,70,71]
+	},
+	"skip_init" : true
+}
diff --git a/tests/database/test_db_vasp.py b/tests/database/test_db_vasp.py
index 3023ab5d0..577d2f7da 100644
--- a/tests/database/test_db_vasp.py
+++ b/tests/database/test_db_vasp.py
@@ -1,5 +1,6 @@
 import os,sys,shutil
 import unittest
+import json
 import numpy as np
 import tarfile
 from glob import glob
@@ -42,6 +43,11 @@ def setUp(self):
         self.ref_entries=loadfn(os.path.join(self.cwd,'data/entries.json'))
         self.init_path=sorted(glob(os.path.join(self.r_init_path,init_pat)))
         self.iter_path=sorted(glob(os.path.join(self.r_iter_path,iter_pat)))
+        with open("param_Al.json", "r") as fr:
+          jdata = json.load(fr)
+        self.config_info_dict = jdata["config_info_dict"]
+        self.skip_init = jdata["skip_init"]
+        self.output = jdata["output"]
 
     def testDPPotcar(self):
             
@@ -111,12 +117,15 @@ def testEntry(self):
         self.assertEqual(ret0.entry_id,'pku-0')
 
     def testParsingVasp(self):
-        parsing_vasp(self.cwd,id_prefix=dpgen.SHORT_CMD)
-        try:
-           Potcar(['Al'])
-           ref=os.path.join(self.cwd,'data/all_data_pp.json')
-        except:
-           ref=os.path.join(self.cwd,'data/all_data.json')
+        parsing_vasp(self.cwd, self.config_info_dict, self.skip_init,self.output, id_prefix=dpgen.SHORT_CMD )
+        #try:
+        #   Potcar(['Al'])
+        #   ref=os.path.join(self.cwd,'data/all_data_pp.json')
+        #except:
+        #   ref=os.path.join(self.cwd,'data/all_data.json')
+        #Potcar(['Al'])
+        ref=os.path.join(self.cwd,'data/all_data_pp.json')
+
         ret=os.path.join(self.cwd,'dpgen_db.json')
 
         retd=loadfn(ret)
@@ -134,10 +143,14 @@ def testParsingVasp(self):
             self.assertEqual(len(i.composition),len(j.composition))
             self.assertEqual(len(i.attribute),len(j.attribute))
         os.remove(os.path.join(self.cwd,'dpgen_db.json'))
-           
+        
 
     def tearDown(self):
         for path in [self.r_init_path, self.r_iter_path, self.data]:
            if os.path.isdir(path) :
               shutil.rmtree(path)
+        if os.path.isfile("dpgen.log"):
+          os.remove("dpgen.log")
+        if os.path.isfile("record.database"):
+          os.remove("record.database")
         
diff --git a/tests/generator/context.py b/tests/generator/context.py
index 9137dbdfe..75baecb0d 100644
--- a/tests/generator/context.py
+++ b/tests/generator/context.py
@@ -3,8 +3,11 @@
 sys.path.insert(0, os.path.abspath(os.path.join(os.path.dirname(__file__), '..', '..')))
 from dpgen.generator.run import *
 from dpgen.generator.lib.gaussian import detect_multiplicity
+from dpgen.generator.lib.ele_temp import NBandsEsti
 
 param_file = 'param-mg-vasp.json'
+param_file_v1 = 'param-mg-vasp-v1.json'
+param_file_v1_et = 'param-mg-vasp-v1-et.json'
 param_old_file = 'param-mg-vasp-old.json'
 param_pwscf_file = 'param-pyridine-pwscf.json'
 param_pwscf_old_file = 'param-pyridine-pwscf-old.json'
@@ -12,6 +15,7 @@
 param_siesta_file = 'param-pyridine-siesta.json'
 param_cp2k_file = 'param-pyridine-cp2k.json'
 machine_file = 'machine-local.json'
+machine_file_v1 = 'machine-local-v1.json'
 param_diy_file = 'param-mg-vasp-diy.json'
 
 def my_file_cmp(test, f0, f1):
diff --git a/tests/generator/machine-local-v1.json b/tests/generator/machine-local-v1.json
new file mode 100644
index 000000000..7079678e8
--- /dev/null
+++ b/tests/generator/machine-local-v1.json
@@ -0,0 +1,49 @@
+{
+    "train_machine": {
+	"machine_type": "shell",
+	"lazy_local":	true
+    },
+    "train_resources": {
+	"numb_node": 1,
+	"numb_gpu":  0,
+	"task_per_node": 4,
+	"exclude_list": [],
+	"source_list": ["/home/wanghan/study/deep.md/venvs/py3.6-tf1.8/bin/active"],
+	"envs" : {
+	},
+	"_comment": "that's All"
+    },
+    "python_path": "/home/wanghan/study/deep.md/venvs/py3.6-tf1.8/bin/python",
+
+    "model_devi_machine": {
+	"machine_type": "shell",
+	"work_path": "/home/wanghan/study/deep.md/dpgen/almg/tmp"
+    },
+    "model_devi_resources": {
+	"numb_node": 1,
+	"task_per_node": 4,
+	"with_mpi": true,
+	"module_list" : ["mpi"],
+	"exclude_list": [],
+	"source_list": [],
+	"_comment": "that's All"
+    },
+    "lmp_command": "/home/wanghan/local/bin/lmp_mpi_1_1_0",
+    "model_devi_group_size": 10,
+
+    "fp_machine": {
+	"machine_type": "shell",
+	"work_path": "/home/wanghan/study/deep.md/dpgen/almg/tmp"
+    },
+    "fp_resources": {
+	"cvasp": false,
+	"task_per_node": 4,
+	"exclude_list": [],
+	"with_mpi": true,
+	"module_list" : ["mpi"],
+	"source_list": [],
+	"_comment": "that's All"
+    },
+    "fp_command": "/home/wanghan/local/bin/vasp_std",
+    "fp_group_size": 5
+}
diff --git a/tests/generator/out_data_nbands_esti/POSCAR b/tests/generator/out_data_nbands_esti/POSCAR
new file mode 100644
index 000000000..7222f7ac2
--- /dev/null
+++ b/tests/generator/out_data_nbands_esti/POSCAR
@@ -0,0 +1,40 @@
+POSCAR file written by OVITO            
+0.64
+     8.0852460528260064    0.0000000700556454    0.0000000165920926
+     0.0000000700459398    8.0852460812690730   -0.0000000878331783
+     0.0000000165994710   -0.0000000878293815    8.0852460822851544
+   Al
+    32
+Direct
+  0.2500000074218809 -0.0000000006822529  0.2500000011219505
+  0.0000000017515228  0.4999999968593779  0.5000000121259237
+  0.0000000043319078  0.7499999907276940  0.7500000023288846
+  0.5000000030383994  0.5000000063795264 -0.0000000001750512
+  0.5000000069922398  0.2500000092556521  0.7499999925172053
+  0.7500000002384054  0.5000000058460430  0.2499999970004410
+  0.5000000100332991  0.2500000001020252  0.2500000061404412
+  0.7499999967294295  0.4999999938307768  0.7500000077731870
+ -0.0000000102302524  0.2500000011729165  0.2500000007828680
+  0.2500000021034525  0.0000000026582450  0.7499999979035360
+  0.2500000064022705  0.7499999919020213  0.0000000019913002
+  0.5000000083231070 -0.0000000011197416  0.0000000014389411
+  0.2500000097291175  0.5000000129780301  0.2499999975347162
+  0.5000000055222689  0.0000000095334217  0.4999999965645718
+  0.5000000034529869  0.7499999969981677  0.2499999981901819
+  0.7499999985377536  0.7499999945443449  0.0000000074372283
+ -0.0000000004748536  0.0000000005310409  0.0000000063786655
+  0.2499999999857682  0.5000000028441646  0.7500000018075699
+  0.0000000000448991  0.0000000048734801  0.5000000037789456
+  0.2500000115215270  0.2500000006209973  0.5000000113478330
+  0.7500000009516035  0.2500000011452493  0.5000000093672294
+  0.2500000006602736  0.2500000097862060 -0.0000000026740404
+ -0.0000000040407868  0.7499999975356930  0.2499999972984601
+  0.7499999995103841  0.0000000012827216  0.2499999977659152
+ -0.0000000041345229  0.2500000119032792  0.7499999956587747
+  0.2500000030261135  0.7499999944555688  0.5000000026313640
+  0.7499999954414514  0.2500000084865056 -0.0000000006412232
+  0.5000000035346804  0.7499999971754691  0.7500000063111742
+  0.7499999910768409  0.0000000040350684  0.7499999999698314
+ -0.0000000013440370  0.5000000065441171 -0.0000000011351674
+  0.7499999970723630  0.7499999983979078  0.4999999968129619
+  0.5000000022954397  0.4999999989012168  0.5000000041503138
diff --git a/tests/generator/out_data_nbands_esti/POTCAR b/tests/generator/out_data_nbands_esti/POTCAR
new file mode 100644
index 000000000..dfc902686
--- /dev/null
+++ b/tests/generator/out_data_nbands_esti/POTCAR
@@ -0,0 +1,5 @@
+  PAW_PBE Al 04Jan2001                   
+   3.00000000000000     
+ parameters from PSCTR are:
+   TITEL  = PAW_PBE Al 04Jan2001
+ End of Dataset
diff --git a/tests/generator/out_data_nbands_esti/POTCAR.dbl b/tests/generator/out_data_nbands_esti/POTCAR.dbl
new file mode 100644
index 000000000..23b637d85
--- /dev/null
+++ b/tests/generator/out_data_nbands_esti/POTCAR.dbl
@@ -0,0 +1,8 @@
+  PAW_PBE Mg_sv 12Apr2007                
+   10.0000000000000     
+   TITEL  = PAW_PBE Mg_sv 12Apr2007
+ End of Dataset
+  PAW_PBE Al 04Jan2001                   
+   3.00000000000000     
+   TITEL  = PAW_PBE Al 04Jan2001
+ End of Dataset
diff --git a/tests/generator/out_data_nbands_esti/md.000300K/INCAR b/tests/generator/out_data_nbands_esti/md.000300K/INCAR
new file mode 100644
index 000000000..e22978528
--- /dev/null
+++ b/tests/generator/out_data_nbands_esti/md.000300K/INCAR
@@ -0,0 +1,33 @@
+PREC=A
+ENCUT=600
+ISYM=0
+SYMPREC=1e-10
+ALGO=fast
+EDIFF=1E-4
+LREAL=A
+NPAR=2
+KPAR=2
+
+ISTART=0
+ICHARG=2
+ISIF=2
+ISMEAR=-1
+SIGMA=0.025851991011651636
+IBRION=0
+MAXMIX=50
+NBLOCK=1
+KBLOCK=100
+
+SMASS=0
+POTIM=2
+TEBEG=300
+TEEND=300
+
+NSW=2000
+
+LWAVE=F
+LCHARG=F
+PSTRESS=0
+
+KSPACING=0.32
+KGAMMA=F
diff --git a/tests/generator/out_data_nbands_esti/md.000300K/POSCAR b/tests/generator/out_data_nbands_esti/md.000300K/POSCAR
new file mode 120000
index 000000000..fbebe8cb9
--- /dev/null
+++ b/tests/generator/out_data_nbands_esti/md.000300K/POSCAR
@@ -0,0 +1 @@
+../POSCAR
\ No newline at end of file
diff --git a/tests/generator/out_data_nbands_esti/md.001000K/INCAR b/tests/generator/out_data_nbands_esti/md.001000K/INCAR
new file mode 100644
index 000000000..855659e1c
--- /dev/null
+++ b/tests/generator/out_data_nbands_esti/md.001000K/INCAR
@@ -0,0 +1,33 @@
+PREC=A
+ENCUT=600
+ISYM=0
+SYMPREC=1e-10
+ALGO=fast
+EDIFF=1E-4
+LREAL=A
+NPAR=2
+KPAR=2
+
+ISTART=0
+ICHARG=2
+ISIF=2
+ISMEAR=-1
+SIGMA=0.08617330337217212
+IBRION=0
+MAXMIX=50
+NBLOCK=1
+KBLOCK=100
+
+SMASS=0
+POTIM=2
+TEBEG=1000
+TEEND=1000
+
+NSW=2000
+
+LWAVE=F
+LCHARG=F
+PSTRESS=0
+
+KSPACING=0.32
+KGAMMA=F
diff --git a/tests/generator/out_data_nbands_esti/md.001000K/POSCAR b/tests/generator/out_data_nbands_esti/md.001000K/POSCAR
new file mode 120000
index 000000000..fbebe8cb9
--- /dev/null
+++ b/tests/generator/out_data_nbands_esti/md.001000K/POSCAR
@@ -0,0 +1 @@
+../POSCAR
\ No newline at end of file
diff --git a/tests/generator/out_data_nbands_esti/md.005000K/INCAR b/tests/generator/out_data_nbands_esti/md.005000K/INCAR
new file mode 100644
index 000000000..b56714e4f
--- /dev/null
+++ b/tests/generator/out_data_nbands_esti/md.005000K/INCAR
@@ -0,0 +1,33 @@
+PREC=A
+ENCUT=600
+ISYM=0
+SYMPREC=1e-10
+ALGO=fast
+EDIFF=1E-4
+LREAL=A
+NPAR=2
+KPAR=2
+
+ISTART=0
+ICHARG=2
+ISIF=2
+ISMEAR=-1
+SIGMA=0.43086651686086064
+IBRION=0
+MAXMIX=50
+NBLOCK=1
+KBLOCK=100
+
+SMASS=0
+POTIM=2
+TEBEG=5000
+TEEND=5000
+
+NSW=2000
+
+LWAVE=F
+LCHARG=F
+PSTRESS=0
+
+KSPACING=0.32
+KGAMMA=F
diff --git a/tests/generator/out_data_nbands_esti/md.005000K/POSCAR b/tests/generator/out_data_nbands_esti/md.005000K/POSCAR
new file mode 120000
index 000000000..fbebe8cb9
--- /dev/null
+++ b/tests/generator/out_data_nbands_esti/md.005000K/POSCAR
@@ -0,0 +1 @@
+../POSCAR
\ No newline at end of file
diff --git a/tests/generator/out_data_nbands_esti/md.010000K/INCAR b/tests/generator/out_data_nbands_esti/md.010000K/INCAR
new file mode 100644
index 000000000..814230bd0
--- /dev/null
+++ b/tests/generator/out_data_nbands_esti/md.010000K/INCAR
@@ -0,0 +1,35 @@
+PREC=A
+ENCUT=600
+ISYM=0
+SYMPREC=1e-10
+ALGO=fast
+EDIFF=1E-4
+LREAL=A
+NPAR=2
+KPAR=2
+
+ISTART=0
+ICHARG=2
+ISIF=2
+ISMEAR=-1
+SIGMA=0.8617330337217213
+IBRION=0
+MAXMIX=50
+NBLOCK=1
+KBLOCK=100
+
+SMASS=0
+POTIM=1
+TEBEG=10000
+TEEND=10000
+
+NSW=4000
+
+LWAVE=F
+LCHARG=F
+PSTRESS=0
+
+KSPACING=0.32
+KGAMMA=F
+
+NBANDS=69
diff --git a/tests/generator/out_data_nbands_esti/md.010000K/POSCAR b/tests/generator/out_data_nbands_esti/md.010000K/POSCAR
new file mode 120000
index 000000000..fbebe8cb9
--- /dev/null
+++ b/tests/generator/out_data_nbands_esti/md.010000K/POSCAR
@@ -0,0 +1 @@
+../POSCAR
\ No newline at end of file
diff --git a/tests/generator/out_data_nbands_esti/md.010000K/POTCAR b/tests/generator/out_data_nbands_esti/md.010000K/POTCAR
new file mode 120000
index 000000000..1ff10fc0a
--- /dev/null
+++ b/tests/generator/out_data_nbands_esti/md.010000K/POTCAR
@@ -0,0 +1 @@
+../POTCAR
\ No newline at end of file
diff --git a/tests/generator/out_data_nbands_esti/md.020000K/INCAR b/tests/generator/out_data_nbands_esti/md.020000K/INCAR
new file mode 100644
index 000000000..e6ae8f3e1
--- /dev/null
+++ b/tests/generator/out_data_nbands_esti/md.020000K/INCAR
@@ -0,0 +1,35 @@
+PREC=A
+ENCUT=600
+ISYM=0
+SYMPREC=1e-10
+ALGO=fast
+EDIFF=1E-4
+LREAL=A
+NPAR=2
+KPAR=2
+
+ISTART=0
+ICHARG=2
+ISIF=2
+ISMEAR=-1
+SIGMA=1.7234660674434426
+IBRION=0
+MAXMIX=50
+NBLOCK=1
+KBLOCK=100
+
+SMASS=0
+POTIM=1
+TEBEG=20000
+TEEND=20000
+
+NSW=4000
+
+LWAVE=F
+LCHARG=F
+PSTRESS=0
+
+KSPACING=0.32
+KGAMMA=F
+
+NBANDS=81
diff --git a/tests/generator/out_data_nbands_esti/md.020000K/POSCAR b/tests/generator/out_data_nbands_esti/md.020000K/POSCAR
new file mode 120000
index 000000000..fbebe8cb9
--- /dev/null
+++ b/tests/generator/out_data_nbands_esti/md.020000K/POSCAR
@@ -0,0 +1 @@
+../POSCAR
\ No newline at end of file
diff --git a/tests/generator/out_data_nbands_esti/md.020000K/POTCAR b/tests/generator/out_data_nbands_esti/md.020000K/POTCAR
new file mode 120000
index 000000000..1ff10fc0a
--- /dev/null
+++ b/tests/generator/out_data_nbands_esti/md.020000K/POTCAR
@@ -0,0 +1 @@
+../POTCAR
\ No newline at end of file
diff --git a/tests/generator/out_data_nbands_esti/md.040000K/INCAR b/tests/generator/out_data_nbands_esti/md.040000K/INCAR
new file mode 100644
index 000000000..d9eaaeee5
--- /dev/null
+++ b/tests/generator/out_data_nbands_esti/md.040000K/INCAR
@@ -0,0 +1,36 @@
+PREC=A
+ENCUT=600
+ISYM=0
+SYMPREC=1e-10
+ALGO=fast
+EDIFF=1E-4
+LREAL=A
+NPAR=2
+KPAR=2
+
+ISTART=0
+ICHARG=2
+ISIF=2
+ISMEAR=-1
+SIGMA=3.446932134886885
+IBRION=0
+MAXMIX=50
+NBLOCK=1
+KBLOCK=100
+
+SMASS=0
+POTIM=0.5
+TEBEG=40000
+TEEND=40000
+
+NSW=8000
+
+LWAVE=F
+LCHARG=F
+PSTRESS=0
+
+KSPACING=0.32
+KGAMMA=F
+
+NBANDS=120
+
diff --git a/tests/generator/out_data_nbands_esti/md.040000K/POSCAR b/tests/generator/out_data_nbands_esti/md.040000K/POSCAR
new file mode 120000
index 000000000..fbebe8cb9
--- /dev/null
+++ b/tests/generator/out_data_nbands_esti/md.040000K/POSCAR
@@ -0,0 +1 @@
+../POSCAR
\ No newline at end of file
diff --git a/tests/generator/out_data_nbands_esti/md.040000K/POTCAR b/tests/generator/out_data_nbands_esti/md.040000K/POTCAR
new file mode 120000
index 000000000..1ff10fc0a
--- /dev/null
+++ b/tests/generator/out_data_nbands_esti/md.040000K/POTCAR
@@ -0,0 +1 @@
+../POTCAR
\ No newline at end of file
diff --git a/tests/generator/out_data_nbands_esti/md.080000K/INCAR b/tests/generator/out_data_nbands_esti/md.080000K/INCAR
new file mode 100644
index 000000000..e2fefc924
--- /dev/null
+++ b/tests/generator/out_data_nbands_esti/md.080000K/INCAR
@@ -0,0 +1,36 @@
+PREC=A
+ENCUT=600
+ISYM=0
+SYMPREC=1e-10
+ALGO=fast
+EDIFF=1E-4
+LREAL=A
+NPAR=2
+KPAR=2
+
+ISTART=0
+ICHARG=2
+ISIF=2
+ISMEAR=-1
+SIGMA=6.89386426977377
+IBRION=0
+MAXMIX=50
+NBLOCK=1
+KBLOCK=100
+
+SMASS=0
+POTIM=0.5
+TEBEG=80000
+TEEND=80000
+
+NSW=8000
+
+LWAVE=F
+LCHARG=F
+PSTRESS=0
+
+KSPACING=0.32
+KGAMMA=F
+
+NBANDS=180
+
diff --git a/tests/generator/out_data_nbands_esti/md.080000K/POSCAR b/tests/generator/out_data_nbands_esti/md.080000K/POSCAR
new file mode 120000
index 000000000..fbebe8cb9
--- /dev/null
+++ b/tests/generator/out_data_nbands_esti/md.080000K/POSCAR
@@ -0,0 +1 @@
+../POSCAR
\ No newline at end of file
diff --git a/tests/generator/out_data_nbands_esti/md.080000K/POTCAR b/tests/generator/out_data_nbands_esti/md.080000K/POTCAR
new file mode 120000
index 000000000..1ff10fc0a
--- /dev/null
+++ b/tests/generator/out_data_nbands_esti/md.080000K/POTCAR
@@ -0,0 +1 @@
+../POTCAR
\ No newline at end of file
diff --git a/tests/generator/out_data_nbands_esti/md.160000K/INCAR b/tests/generator/out_data_nbands_esti/md.160000K/INCAR
new file mode 100644
index 000000000..bcf89cd9c
--- /dev/null
+++ b/tests/generator/out_data_nbands_esti/md.160000K/INCAR
@@ -0,0 +1,36 @@
+PREC=A
+ENCUT=600
+ISYM=0
+SYMPREC=1e-10
+ALGO=fast
+EDIFF=1E-4
+LREAL=A
+NPAR=4
+KPAR=2
+
+ISTART=0
+ICHARG=2
+ISIF=2
+ISMEAR=-1
+SIGMA=13.78772853954754
+IBRION=0
+MAXMIX=50
+NBLOCK=1
+KBLOCK=100
+
+SMASS=0
+POTIM=0.25
+TEBEG=160000
+TEEND=160000
+
+NSW=8000
+
+LWAVE=F
+LCHARG=F
+PSTRESS=0
+
+KSPACING=0.64
+KGAMMA=F
+
+NBANDS=400
+
diff --git a/tests/generator/out_data_nbands_esti/md.160000K/POSCAR b/tests/generator/out_data_nbands_esti/md.160000K/POSCAR
new file mode 120000
index 000000000..fbebe8cb9
--- /dev/null
+++ b/tests/generator/out_data_nbands_esti/md.160000K/POSCAR
@@ -0,0 +1 @@
+../POSCAR
\ No newline at end of file
diff --git a/tests/generator/out_data_nbands_esti/md.160000K/POTCAR b/tests/generator/out_data_nbands_esti/md.160000K/POTCAR
new file mode 120000
index 000000000..1ff10fc0a
--- /dev/null
+++ b/tests/generator/out_data_nbands_esti/md.160000K/POTCAR
@@ -0,0 +1 @@
+../POTCAR
\ No newline at end of file
diff --git a/tests/generator/out_data_nbands_esti/md.240000K/INCAR b/tests/generator/out_data_nbands_esti/md.240000K/INCAR
new file mode 100644
index 000000000..bb9f1c9f2
--- /dev/null
+++ b/tests/generator/out_data_nbands_esti/md.240000K/INCAR
@@ -0,0 +1,36 @@
+PREC=A
+ENCUT=600
+ISYM=0
+SYMPREC=1e-10
+ALGO=fast
+EDIFF=1E-4
+LREAL=A
+NPAR=4
+KPAR=2
+
+ISTART=0
+ICHARG=2
+ISIF=2
+ISMEAR=-1
+SIGMA=20.68159280932131
+IBRION=0
+MAXMIX=50
+NBLOCK=1
+KBLOCK=100
+
+SMASS=0
+POTIM=0.25
+TEBEG=240000
+TEEND=240000
+
+NSW=8000
+
+LWAVE=F
+LCHARG=F
+PSTRESS=0
+
+KSPACING=0.64
+KGAMMA=F
+
+NBANDS=764
+
diff --git a/tests/generator/out_data_nbands_esti/md.240000K/POSCAR b/tests/generator/out_data_nbands_esti/md.240000K/POSCAR
new file mode 120000
index 000000000..fbebe8cb9
--- /dev/null
+++ b/tests/generator/out_data_nbands_esti/md.240000K/POSCAR
@@ -0,0 +1 @@
+../POSCAR
\ No newline at end of file
diff --git a/tests/generator/out_data_nbands_esti/md.240000K/POTCAR b/tests/generator/out_data_nbands_esti/md.240000K/POTCAR
new file mode 120000
index 000000000..1ff10fc0a
--- /dev/null
+++ b/tests/generator/out_data_nbands_esti/md.240000K/POTCAR
@@ -0,0 +1 @@
+../POTCAR
\ No newline at end of file
diff --git a/tests/generator/out_data_nbands_esti/mgal/INCAR b/tests/generator/out_data_nbands_esti/mgal/INCAR
new file mode 100644
index 000000000..e4c9592d5
--- /dev/null
+++ b/tests/generator/out_data_nbands_esti/mgal/INCAR
@@ -0,0 +1,33 @@
+PREC=A
+ENCUT=600
+ISYM=0
+SYMPREC=1e-10
+ALGO=fast
+EDIFF=1E-4
+LREAL=A
+NPAR=2
+KPAR=2
+
+ISTART=0
+ICHARG=2
+ISIF=2
+ISMEAR=-1
+SIGMA=0.025851991011651636
+IBRION=0
+MAXMIX=50
+NBLOCK=1
+KBLOCK=100
+
+SMASS=0
+POTIM=2
+TEBEG=300
+TEEND=300
+
+NSW=1
+
+LWAVE=F
+LCHARG=F
+PSTRESS=0
+
+KSPACING=32
+KGAMMA=F
diff --git a/tests/generator/out_data_nbands_esti/mgal/POSCAR b/tests/generator/out_data_nbands_esti/mgal/POSCAR
new file mode 100644
index 000000000..49d340e8d
--- /dev/null
+++ b/tests/generator/out_data_nbands_esti/mgal/POSCAR
@@ -0,0 +1,40 @@
+POSCAR file written by OVITO            
+0.9
+     8.0852460528260064    0.0000000700556454    0.0000000165920926
+     0.0000000700459398    8.0852460812690730   -0.0000000878331783
+     0.0000000165994710   -0.0000000878293815    8.0852460822851544
+   Mg Al
+    16 16
+Direct
+  0.2500000074218809 -0.0000000006822529  0.2500000011219505
+  0.0000000017515228  0.4999999968593779  0.5000000121259237
+  0.0000000043319078  0.7499999907276940  0.7500000023288846
+  0.5000000030383994  0.5000000063795264 -0.0000000001750512
+  0.5000000069922398  0.2500000092556521  0.7499999925172053
+  0.7500000002384054  0.5000000058460430  0.2499999970004410
+  0.5000000100332991  0.2500000001020252  0.2500000061404412
+  0.7499999967294295  0.4999999938307768  0.7500000077731870
+ -0.0000000102302524  0.2500000011729165  0.2500000007828680
+  0.2500000021034525  0.0000000026582450  0.7499999979035360
+  0.2500000064022705  0.7499999919020213  0.0000000019913002
+  0.5000000083231070 -0.0000000011197416  0.0000000014389411
+  0.2500000097291175  0.5000000129780301  0.2499999975347162
+  0.5000000055222689  0.0000000095334217  0.4999999965645718
+  0.5000000034529869  0.7499999969981677  0.2499999981901819
+  0.7499999985377536  0.7499999945443449  0.0000000074372283
+ -0.0000000004748536  0.0000000005310409  0.0000000063786655
+  0.2499999999857682  0.5000000028441646  0.7500000018075699
+  0.0000000000448991  0.0000000048734801  0.5000000037789456
+  0.2500000115215270  0.2500000006209973  0.5000000113478330
+  0.7500000009516035  0.2500000011452493  0.5000000093672294
+  0.2500000006602736  0.2500000097862060 -0.0000000026740404
+ -0.0000000040407868  0.7499999975356930  0.2499999972984601
+  0.7499999995103841  0.0000000012827216  0.2499999977659152
+ -0.0000000041345229  0.2500000119032792  0.7499999956587747
+  0.2500000030261135  0.7499999944555688  0.5000000026313640
+  0.7499999954414514  0.2500000084865056 -0.0000000006412232
+  0.5000000035346804  0.7499999971754691  0.7500000063111742
+  0.7499999910768409  0.0000000040350684  0.7499999999698314
+ -0.0000000013440370  0.5000000065441171 -0.0000000011351674
+  0.7499999970723630  0.7499999983979078  0.4999999968129619
+  0.5000000022954397  0.4999999989012168  0.5000000041503138
diff --git a/tests/generator/out_data_nbands_esti/mgal/POTCAR b/tests/generator/out_data_nbands_esti/mgal/POTCAR
new file mode 120000
index 000000000..743ba1bb9
--- /dev/null
+++ b/tests/generator/out_data_nbands_esti/mgal/POTCAR
@@ -0,0 +1 @@
+../POTCAR.dbl
\ No newline at end of file
diff --git a/tests/generator/out_data_post_fp_vasp/02.fp/task.000.000000/job.json b/tests/generator/out_data_post_fp_vasp/02.fp/task.000.000000/job.json
new file mode 100644
index 000000000..e2f74b65b
--- /dev/null
+++ b/tests/generator/out_data_post_fp_vasp/02.fp/task.000.000000/job.json
@@ -0,0 +1 @@
+{ "ele_temp": 0 }
diff --git a/tests/generator/out_data_post_fp_vasp/02.fp/task.000.000001/job.json b/tests/generator/out_data_post_fp_vasp/02.fp/task.000.000001/job.json
new file mode 100644
index 000000000..ec49f8a06
--- /dev/null
+++ b/tests/generator/out_data_post_fp_vasp/02.fp/task.000.000001/job.json
@@ -0,0 +1 @@
+{ "ele_temp": 1 }
diff --git a/tests/generator/out_data_post_fp_vasp/02.fp/task.001.000000/job.json b/tests/generator/out_data_post_fp_vasp/02.fp/task.001.000000/job.json
new file mode 100644
index 000000000..c4924f0bd
--- /dev/null
+++ b/tests/generator/out_data_post_fp_vasp/02.fp/task.001.000000/job.json
@@ -0,0 +1 @@
+{ "ele_temp": 100000 }
diff --git a/tests/generator/out_data_post_fp_vasp/02.fp/task.001.000001/job.json b/tests/generator/out_data_post_fp_vasp/02.fp/task.001.000001/job.json
new file mode 100644
index 000000000..a393fb733
--- /dev/null
+++ b/tests/generator/out_data_post_fp_vasp/02.fp/task.001.000001/job.json
@@ -0,0 +1 @@
+{ "ele_temp": 110000 }
diff --git a/tests/generator/param-mg-vasp-diy.json b/tests/generator/param-mg-vasp-diy.json
index b40f255b0..b7fffc41b 100644
--- a/tests/generator/param-mg-vasp-diy.json
+++ b/tests/generator/param-mg-vasp-diy.json
@@ -84,8 +84,9 @@
     "fp_task_max":	100,
     "fp_task_min":	10,
     "fp_pp_path":	".",
-    "fp_pp_files":	["POTCAR.mg", "POTCAR.al"],
+    "fp_pp_files":	["vasp/potcars/POTCAR.mg", "vasp/potcars/POTCAR.al"],
     "_comment":		" user provided vasp script ",
-    "fp_incar" : "INCAR.diy",
+    "fp_incar" :	"vasp/INCAR.diy",
+    "fp_nbands_esti_data": "vasp/nbands_esti.out",
     "_comment":		" that's all "
 }
diff --git a/tests/generator/param-mg-vasp-old.json b/tests/generator/param-mg-vasp-old.json
index e79af4fb3..cd521bbc3 100644
--- a/tests/generator/param-mg-vasp-old.json
+++ b/tests/generator/param-mg-vasp-old.json
@@ -84,7 +84,7 @@
     "fp_task_max":	100,
     "fp_task_min":	10,
     "fp_pp_path":	".",
-    "fp_pp_files":	["POTCAR.mg", "POTCAR.al"],
+    "fp_pp_files":	["vasp/potcars/POTCAR.mg", "vasp/potcars/POTCAR.al"],
     "fp_params":	{
 	"_comment": "given in unit depending on the fp method",
 	"ecut":		600,
diff --git a/tests/generator/param-mg-vasp-v1-et.json b/tests/generator/param-mg-vasp-v1-et.json
new file mode 100644
index 000000000..7397eac67
--- /dev/null
+++ b/tests/generator/param-mg-vasp-v1-et.json
@@ -0,0 +1,98 @@
+{
+    "type_map":		["Al", "Mg"],
+    "mass_map":		[27, 24],
+    "use_ele_temp":	2,
+
+    "init_data_prefix":	"data",
+    "init_data_sys":	["deepmd"
+			],
+    "init_batch_size":	[16],
+    "sys_configs":	[
+	["data/mg.fcc.02x02x02/01.scale_pert/sys-0032/scale*/000010/POSCAR"],
+	["data/mg.fcc.02x02x02/01.scale_pert/sys-0032/scale*/00000[8-9]/POSCAR"]
+    ],
+    "sys_batch_size":	[1,1],
+
+    "_comment":		" 00.train ",
+    "numb_models":	4,
+    "default_training_param" : {
+	"model" : {
+	    "descriptor": {
+		"type":		"se_a",
+		"sel":		[90, 90],
+		"rcut_smth":	1.80,
+		"rcut":		6.00,
+		"neuron":	[10, 20, 40],
+		"resnet_dt":	false,
+		"axis_neuron":	4,
+		"seed":		1
+	    },
+	    "fitting_net" : {
+		"neuron":	[120, 120, 120],
+		"resnet_dt":	true,
+		"numb_fparam":	10,
+		"seed":		1
+	    }
+	},
+
+	"loss" : {
+	    "start_pref_e":	0.02,
+	    "limit_pref_e":	1,
+	    "start_pref_f":	1000,
+	    "limit_pref_f":	1,
+	    "start_pref_v":	0,
+	    "limit_pref_v":	0
+	},
+
+	"learning_rate" : {
+	    "start_lr":		0.001,
+	    "decay_steps":	5000,
+	    "decay_rate":	0.95
+	},
+
+	"training" : {
+	    "systems":		[],
+	    "set_prefix":	"set",
+	    "stop_batch":	1000,
+	    "batch_size":	1,
+
+	    "seed":		1,
+
+	    "_comment": " display and restart",
+	    "_comment": " frequencies counted in batch",
+	    "disp_file":	"lcurve.out",
+	    "disp_freq":	1000,
+	    "numb_test":	1,
+	    "save_freq":	1000,
+	    "save_ckpt":	"model.ckpt",
+	    "load_ckpt":	"model.ckpt",
+	    "disp_training":true,
+	    "time_training":true,
+	    "profiling":	false,
+	    "profiling_file":	"timeline.json"
+	}
+    },
+
+    "_comment":		" 01.model_devi ",
+    "_comment": "model_devi_skip: the first x of the recorded frames",
+    "model_devi_dt":		0.002,
+    "model_devi_skip":		0,
+    "model_devi_f_trust_lo":	0.05,
+    "model_devi_f_trust_hi":	0.20,
+    "model_devi_e_trust_lo":	1e10,
+    "model_devi_e_trust_hi":	1e10,
+    "model_devi_clean_traj":	false,
+    "model_devi_jobs":	[
+	{ "_idx": 0, "ensemble": "npt", "nsteps": 50, "press": [1.0,2.0], "sys_idx": [0, 1], "temps": [50,100], "trj_freq": 10 }
+    ],
+    "_comment":		" 02.fp ",
+    "fp_style":		"vasp",
+    "shuffle_poscar":	false,
+    "fp_task_max":	8,
+    "fp_task_min":	2,
+    "fp_pp_path":	"/home/wanghan/study/deep.md/dpgen/almg/vasp",
+    "fp_pp_files":	["POTCAR.Al", "POTCAR.Mg"],
+    "fp_incar":         "/home/wanghan/study/deep.md/dpgen/almg/vasp/INCAR",
+    "_comment":		" that's all "
+}
+
diff --git a/tests/generator/param-mg-vasp-v1.json b/tests/generator/param-mg-vasp-v1.json
new file mode 100644
index 000000000..59c953e9e
--- /dev/null
+++ b/tests/generator/param-mg-vasp-v1.json
@@ -0,0 +1,97 @@
+{
+    "type_map":		["Al", "Mg"],
+    "mass_map":		[27, 24],
+    "use_ele_temp":	0,
+
+    "init_data_prefix":	"data",
+    "init_data_sys":	["deepmd"
+			],
+    "init_batch_size":	[16],
+    "sys_configs":	[
+	["data/mg.fcc.02x02x02/01.scale_pert/sys-0032/scale*/000010/POSCAR"],
+	["data/mg.fcc.02x02x02/01.scale_pert/sys-0032/scale*/00000[8-9]/POSCAR"]
+    ],
+    "sys_batch_size":	[1,1],
+
+    "_comment":		" 00.train ",
+    "numb_models":	4,
+    "default_training_param" : {
+	"model" : {
+	    "descriptor": {
+		"type":		"se_a",
+		"sel":		[90, 90],
+		"rcut_smth":	1.80,
+		"rcut":		6.00,
+		"neuron":	[10, 20, 40],
+		"resnet_dt":	false,
+		"axis_neuron":	4,
+		"seed":		1
+	    },
+	    "fitting_net" : {
+		"neuron":	[120, 120, 120],
+		"resnet_dt":	true,
+		"seed":		1
+	    }
+	},
+
+	"loss" : {
+	    "start_pref_e":	0.02,
+	    "limit_pref_e":	1,
+	    "start_pref_f":	1000,
+	    "limit_pref_f":	1,
+	    "start_pref_v":	0,
+	    "limit_pref_v":	0
+	},
+
+	"learning_rate" : {
+	    "start_lr":		0.001,
+	    "decay_steps":	5000,
+	    "decay_rate":	0.95
+	},
+
+	"training" : {
+	    "systems":		[],
+	    "set_prefix":	"set",
+	    "stop_batch":	1000,
+	    "batch_size":	1,
+
+	    "seed":		1,
+
+	    "_comment": " display and restart",
+	    "_comment": " frequencies counted in batch",
+	    "disp_file":	"lcurve.out",
+	    "disp_freq":	1000,
+	    "numb_test":	1,
+	    "save_freq":	1000,
+	    "save_ckpt":	"model.ckpt",
+	    "load_ckpt":	"model.ckpt",
+	    "disp_training":true,
+	    "time_training":true,
+	    "profiling":	false,
+	    "profiling_file":	"timeline.json"
+	}
+    },
+
+    "_comment":		" 01.model_devi ",
+    "_comment": "model_devi_skip: the first x of the recorded frames",
+    "model_devi_dt":		0.002,
+    "model_devi_skip":		0,
+    "model_devi_f_trust_lo":	0.05,
+    "model_devi_f_trust_hi":	0.20,
+    "model_devi_e_trust_lo":	1e10,
+    "model_devi_e_trust_hi":	1e10,
+    "model_devi_clean_traj":	false,
+    "model_devi_jobs":	[
+	{ "_idx": 0, "ensemble": "npt", "nsteps": 50, "press": [1.0,2.0], "sys_idx": [0, 1], "temps": [50,100], "trj_freq": 10 }
+    ],
+    "_comment":		" 02.fp ",
+    "fp_style":		"vasp",
+    "shuffle_poscar":	false,
+    "fp_task_max":	8,
+    "fp_task_min":	2,
+    "fp_pp_path":	"/home/wanghan/study/deep.md/dpgen/almg/vasp",
+    "fp_pp_files":	["POTCAR.Al", "POTCAR.Mg"],
+    "fp_incar":         "/home/wanghan/study/deep.md/dpgen/almg/vasp/INCAR",
+    "_comment":		" that's all "
+}
+
diff --git a/tests/generator/param-mg-vasp.json b/tests/generator/param-mg-vasp.json
index eba99eabe..908be9afb 100644
--- a/tests/generator/param-mg-vasp.json
+++ b/tests/generator/param-mg-vasp.json
@@ -84,7 +84,7 @@
     "fp_task_max":	100,
     "fp_task_min":	10,
     "fp_pp_path":	".",
-    "fp_pp_files":	["POTCAR.mg", "POTCAR.al"],
+    "fp_pp_files":	["vasp/potcars/POTCAR.mg", "vasp/potcars/POTCAR.al"],
     "_comment":		" user provided vasp script ",
     "user_fp_params": {
 	"PREC":		"A",
diff --git a/tests/generator/test_make_fp.py b/tests/generator/test_make_fp.py
index 2af722650..20fdc51dc 100644
--- a/tests/generator/test_make_fp.py
+++ b/tests/generator/test_make_fp.py
@@ -25,6 +25,7 @@
 from .comp_sys import test_coord
 from .comp_sys import test_cell
 from pymatgen.io.vasp import Kpoints,Incar
+import scipy.constants as pc
 
 vasp_incar_ref = "PREC=A\n\
 ENCUT=600\n\
@@ -46,6 +47,26 @@
 KSPACING=0.16\n\
 KGAMMA=F\n";
 
+vasp_incar_ele_temp_ref = "PREC=A\n\
+ENCUT=600\n\
+ISYM=0\n\
+ALGO=fast\n\
+EDIFF=1e-05\n\
+LREAL=A\n\
+NPAR=1\n\
+KPAR=1\n\
+NELMIN=4\n\
+ISIF=2\n\
+ISMEAR=-1\n\
+SIGMA=%.10f\n\
+IBRION=-1\n\
+NSW=0\n\
+LWAVE=F\n\
+LCHARG=F\n\
+PSTRESS=0\n\
+KSPACING=0.16\n\
+KGAMMA=F\n";
+
 pwscf_input_ref="&control\n\
 calculation='scf',\n\
 restart_mode='from_scratch',\n\
@@ -224,10 +245,12 @@ def _write_lammps_dump(sys, dump_file, f_idx = 0) :
             fp.write('%d %d %f %f %f\n' % (ii+1, atype[ii]+1, coord[ii][0], coord[ii][1], coord[ii][2]))
 
 
-def _make_fake_md(idx, md_descript, atom_types, type_map) :
+def _make_fake_md(idx, md_descript, atom_types, type_map, ele_temp = None) :
     """
     md_descript: list of dimension
                  [n_sys][n_MD][n_frame]
+    ele_temp: list of dimension
+                 [n_sys][n_MD]
     """
     natoms = len(atom_types)
     ntypes = len(type_map)
@@ -257,6 +280,9 @@ def _make_fake_md(idx, md_descript, atom_types, type_map) :
             md_out[:,0] = np.arange(nframes)
             md_out[:,4] = mm
             np.savetxt(os.path.join(task_dir, 'model_devi.out'), md_out)
+            if ele_temp is not None:
+                with open(os.path.join(task_dir, 'job.json'), 'w') as fp:
+                    json.dump({"ele_temp": ele_temp[sidx][midx]}, fp)
 
 
 def _check_poscars(testCase, idx, fp_task_max, type_map) :
@@ -312,7 +338,7 @@ def _check_kpoints(testCase, idx) :
 
 def _check_incar_exists(testCase, idx) :
     fp_path = os.path.join('iter.%06d' % idx, '02.fp')
-    testCase.assertTrue(os.path.isfile(os.path.join(fp_path, 'INCAR')))
+    # testCase.assertTrue(os.path.isfile(os.path.join(fp_path, 'INCAR')))
     tasks = glob.glob(os.path.join(fp_path, 'task.*'))
     for ii in tasks :
         my_file_cmp(testCase,
@@ -356,10 +382,35 @@ def _check_sel(testCase, idx, fp_task_max, flo, fhi):
 
 def _check_incar(testCase, idx):
     fp_path = os.path.join('iter.%06d' % idx, '02.fp')
-    with open(os.path.join(fp_path, 'INCAR')) as fp:
-        incar = fp.read()
-    testCase.assertEqual(incar.strip(), vasp_incar_ref.strip())
-
+    tasks = glob.glob(os.path.join(fp_path, 'task.*'))
+    cwd = os.getcwd()
+    for ii in tasks :    
+        os.chdir(ii)
+        with open('INCAR') as fp:
+            incar = fp.read()
+            testCase.assertEqual(incar.strip(), vasp_incar_ref.strip())
+        os.chdir(cwd)
+
+def _check_incar_ele_temp(testCase, idx, ele_temp):
+    fp_path = os.path.join('iter.%06d' % idx, '02.fp')
+    tasks = glob.glob(os.path.join(fp_path, 'task.*'))
+    cwd = os.getcwd()
+    for ii in tasks :            
+        os.chdir(ii)
+        bname = os.path.basename(ii)
+        sidx = int(bname.split('.')[1])
+        tidx = int(bname.split('.')[2])
+        with open('INCAR') as fp:
+            incar = fp.read()
+            incar0 = Incar.from_string(incar)
+            # make_fake_md: the frames in a system shares the same ele_temp
+            incar1 = Incar.from_string(vasp_incar_ele_temp_ref%(ele_temp[sidx][0] * pc.Boltzmann / pc.electron_volt))
+            for ii in incar0.keys():
+                # skip checking nbands...
+                if ii == 'NBANDS':
+                    continue
+                testCase.assertAlmostEqual(incar0[ii], incar1[ii], msg = 'key %s differ' % (ii), places = 5)
+        os.chdir(cwd)
 
 def _check_pwscf_input_head(testCase, idx) :
     fp_path = os.path.join('iter.%06d' % idx, '02.fp')
@@ -525,7 +576,7 @@ def test_make_fp_vasp(self):
         make_fp(0, jdata, {})
         _check_sel(self, 0, jdata['fp_task_max'], jdata['model_devi_f_trust_lo'], jdata['model_devi_f_trust_hi'])
         _check_poscars(self, 0, jdata['fp_task_max'], jdata['type_map'])
-        _check_incar_exists(self, 0)
+        # _check_incar_exists(self, 0)
         _check_incar(self, 0)
         _check_kpoints_exists(self, 0)
         _check_kpoints(self,0)
@@ -555,7 +606,7 @@ def test_make_fp_vasp_old(self):
         make_fp(0, jdata, {})
         _check_sel(self, 0, jdata['fp_task_max'], jdata['model_devi_f_trust_lo'], jdata['model_devi_f_trust_hi'])
         _check_poscars(self, 0, jdata['fp_task_max'], jdata['type_map'])
-        _check_incar_exists(self, 0)
+        # _check_incar_exists(self, 0)
         _check_incar(self, 0)
         _check_kpoints_exists(self, 0)
         _check_kpoints(self,0)
@@ -585,7 +636,7 @@ def test_make_fp_vasp_less_sel(self):
         make_fp(0, jdata, {})
         _check_sel(self, 0, jdata['fp_task_max'], jdata['model_devi_f_trust_lo'], jdata['model_devi_f_trust_hi'])
         _check_poscars(self, 0, jdata['fp_task_max'], jdata['type_map'])
-        _check_incar_exists(self, 0)
+        # _check_incar_exists(self, 0)
         _check_incar(self, 0)
         _check_kpoints_exists(self, 0)
         _check_kpoints(self,0)
@@ -619,7 +670,7 @@ def test_make_fp_vasp_from_incar(self):
         make_fp(0, jdata, {})
         _check_sel(self, 0, jdata['fp_task_max'], jdata['model_devi_f_trust_lo'], jdata['model_devi_f_trust_hi'])
         _check_poscars(self, 0, jdata['fp_task_max'], jdata['type_map'])
-        _check_incar_exists(self, 0)
+        # _check_incar_exists(self, 0)
         _check_incar(self, 0)
         _check_kpoints_exists(self, 0)
         _check_kpoints(self,0)
@@ -627,6 +678,40 @@ def test_make_fp_vasp_from_incar(self):
         # _check_potcar(self, 0, jdata['fp_pp_path'], jdata['fp_pp_files'])
         shutil.rmtree('iter.000000')
 
+    def test_make_fp_vasp_ele_temp(self):
+        ## Verify if user chooses to diy VASP INCAR totally.
+        if os.path.isdir('iter.000000') :
+            shutil.rmtree('iter.000000')
+        with open (param_diy_file, 'r') as fp :
+            jdata = json.load (fp)
+        fp.close()
+        with open (machine_file, 'r') as fp:
+            mdata = json.load (fp)
+        fp.close()
+        md_descript = []
+        ele_temp = []
+        nsys = 2
+        nmd = 3
+        n_frame = 10
+        for ii in range(nsys) :
+            tmp = []
+            for jj in range(nmd) :
+                tmp.append(np.arange(0, 0.29, 0.29/10))
+            md_descript.append(tmp)
+            ele_temp.append([np.random.random() * 100000] * nmd)
+        atom_types = [0, 1, 0, 1]
+        type_map = jdata['type_map']
+        _make_fake_md(0, md_descript, atom_types, type_map, ele_temp = ele_temp)
+        make_fp(0, jdata, {})
+        _check_sel(self, 0, jdata['fp_task_max'], jdata['model_devi_f_trust_lo'], jdata['model_devi_f_trust_hi'])
+        _check_poscars(self, 0, jdata['fp_task_max'], jdata['type_map'])
+        _check_incar_ele_temp(self, 0, ele_temp)
+        _check_kpoints_exists(self, 0)
+        _check_kpoints(self,0)
+        # checked elsewhere
+        # _check_potcar(self, 0, jdata['fp_pp_path'], jdata['fp_pp_files'])
+        shutil.rmtree('iter.000000')
+
 
 class TestMakeFPGaussian(unittest.TestCase):
     def test_make_fp_gaussian(self):
diff --git a/tests/generator/test_make_train.py b/tests/generator/test_make_train.py
index c402e3e00..c64487f55 100644
--- a/tests/generator/test_make_train.py
+++ b/tests/generator/test_make_train.py
@@ -8,7 +8,10 @@
 __package__ = 'generator'
 from .context import make_train
 from .context import param_file
+from .context import param_file_v1
+from .context import param_file_v1_et
 from .context import machine_file
+from .context import machine_file_v1
 from .context import setUpModule
 
 def _comp_sys_files (sys0, sys1) :
@@ -48,7 +51,7 @@ def _check_numb_models(testCase, iter_idx, numb_models) :
 
 
 def _check_model_inputs(testCase, iter_idx, jdata) :
-    train_param = jdata['train_param']
+    train_param = jdata.get('train_param', 'input.json')
     numb_models = jdata['numb_models']
     default_training_param = jdata['default_training_param']
     init_data_sys = [os.path.join('..', 'data.init', ii) for ii in jdata['init_data_sys']]
@@ -79,6 +82,59 @@ def _check_model_inputs(testCase, iter_idx, jdata) :
             else :
                 testCase.assertEqual(jdata0[ii], default_training_param[ii])
 
+def _check_model_input_dict(testCase, input_dict, init_data_sys, init_batch_size, default_training_param):
+    for ii in input_dict.keys() :
+        if ii == 'systems' :
+            for jj,kk in zip(input_dict[ii], init_data_sys):
+                testCase.assertEqual(jj, kk)
+        elif ii == 'batch_size' :
+            for jj, kk in zip(input_dict[ii], init_batch_size) :
+                testCase.assertEqual(jj, kk)
+        elif ii == 'seed':
+            # can be anything
+            pass
+        elif ii == 'numb_fparam':
+            testCase.assertEqual(input_dict[ii], 1)
+        elif ii == 'numb_aparam':
+            testCase.assertEqual(input_dict[ii], 1)
+        else :                        
+            testCase.assertEqual(input_dict[ii], default_training_param[ii])
+
+
+def _check_model_inputs_v1(testCase, iter_idx, jdata) :
+    train_param = jdata.get('train_param', 'input.json')
+    numb_models = jdata['numb_models']
+    use_ele_temp = jdata.get('use_ele_temp', 0)
+    default_training_param = jdata['default_training_param']
+    init_data_sys = [os.path.join('..', 'data.init', ii) for ii in jdata['init_data_sys']]
+    init_batch_size = jdata['init_batch_size']
+    sys_batch_size = jdata['sys_batch_size']
+    if iter_idx > 0 :
+        systems = glob.glob(os.path.join('iter.*', '02.fp', 'data.*'))
+        for ii in systems :
+            init_data_sys.append(os.path.join('..', 'data.iters', ii))
+            sys_idx = int(os.path.basename(ii).split('.')[1])
+            init_batch_size.append(sys_batch_size[sys_idx])
+    for kk in range(numb_models) :
+        with open(os.path.join('iter.%06d' % iter_idx, 
+                               '00.train', 
+                               '%03d' % kk,
+                               train_param)) as fp :
+            jdata0 = json.load(fp)
+        # keys except 'systems', 'batch_size', 'seed' should be identical
+        if use_ele_temp == 1:
+            testCase.assertTrue('numb_fparam' in jdata0['model']['fitting_net'])
+            testCase.assertFalse('numb_aparam' in jdata0['model']['fitting_net'])
+        if use_ele_temp == 2:
+            testCase.assertTrue('numb_aparam' in jdata0['model']['fitting_net'])
+            testCase.assertFalse('numb_fparam' in jdata0['model']['fitting_net'])
+        _check_model_input_dict(testCase, jdata0['model']['descriptor'], init_data_sys, init_batch_size, default_training_param['model']['descriptor'])
+        _check_model_input_dict(testCase, jdata0['model']['fitting_net'], init_data_sys, init_batch_size, default_training_param['model']['fitting_net'])
+        _check_model_input_dict(testCase, jdata0['loss'], init_data_sys, init_batch_size, default_training_param['loss'])
+        _check_model_input_dict(testCase, jdata0['learning_rate'], init_data_sys, init_batch_size, default_training_param['learning_rate'])
+        _check_model_input_dict(testCase, jdata0['training'], init_data_sys, init_batch_size, default_training_param['training'])
+
+
 def _make_fake_fp(iter_idx, sys_idx, nframes):
     for ii in range(nframes) :
         dirname = os.path.join('iter.%06d' % iter_idx, 
@@ -159,6 +215,44 @@ def test_1_skip(self):
         # remove testing dirs
         shutil.rmtree('iter.000001')
         shutil.rmtree('iter.000000')
+
+
+    def test_1_data_v1(self) :
+        with open (param_file_v1, 'r') as fp :
+            jdata = json.load (fp)
+            jdata.pop('use_ele_temp', None)
+        with open (machine_file_v1, 'r') as fp:
+            mdata = json.load (fp)
+        make_train(0, jdata, mdata)
+        # make fake fp results #data == fp_task_min
+        _make_fake_fp(0, 0, jdata['fp_task_min'])
+        # make iter1 train
+        make_train(1, jdata, mdata)
+        # check data is linked
+        self.assertTrue(os.path.isdir(os.path.join('iter.000001', '00.train', 'data.iters', 'iter.000000', '02.fp')))
+        # check models inputs
+        _check_model_inputs_v1(self, 1, jdata)
+        # remove testing dirs
+        shutil.rmtree('iter.000001')
+        shutil.rmtree('iter.000000')
+        
+    def test_1_data_v1_eletron_temp(self) :
+        with open (param_file_v1_et, 'r') as fp :
+            jdata = json.load (fp)
+        with open (machine_file_v1, 'r') as fp:
+            mdata = json.load (fp)
+        make_train(0, jdata, mdata)
+        # make fake fp results #data == fp_task_min
+        _make_fake_fp(0, 0, jdata['fp_task_min'])
+        # make iter1 train
+        make_train(1, jdata, mdata)
+        # check data is linked
+        self.assertTrue(os.path.isdir(os.path.join('iter.000001', '00.train', 'data.iters', 'iter.000000', '02.fp')))
+        # check models inputs
+        _check_model_inputs_v1(self, 1, jdata)
+        # remove testing dirs
+        shutil.rmtree('iter.000001')
+        shutil.rmtree('iter.000000')
         
 
 if __name__ == '__main__':
diff --git a/tests/generator/test_nbands_esti.py b/tests/generator/test_nbands_esti.py
new file mode 100644
index 000000000..3e1c39756
--- /dev/null
+++ b/tests/generator/test_nbands_esti.py
@@ -0,0 +1,75 @@
+import os,sys
+import dpdata
+import numpy as np
+import unittest
+import importlib
+
+sys.path.insert(0, os.path.abspath(os.path.join(os.path.dirname(__file__), '..')))
+__package__ = 'generator'
+from .context import NBandsEsti
+
+class TestNBandsEsti(unittest.TestCase):    
+    def test_predict(self):
+        self.nbe = NBandsEsti(['out_data_nbands_esti/md.010000K',
+                               'out_data_nbands_esti/md.020000K', 
+                               'out_data_nbands_esti/md.040000K', 
+                               'out_data_nbands_esti/md.080000K', 
+                               'out_data_nbands_esti/md.160000K', 
+        ])
+        self.assertEqual(self.nbe.predict('out_data_nbands_esti/md.010000K'), 72)
+        self.assertEqual(self.nbe.predict('out_data_nbands_esti/md.020000K'), 83)
+        self.assertEqual(self.nbe.predict('out_data_nbands_esti/md.040000K'), 112)
+        self.assertEqual(self.nbe.predict('out_data_nbands_esti/md.080000K'), 195)
+        self.assertEqual(self.nbe.predict('out_data_nbands_esti/md.160000K'), 429)
+        self.assertEqual(self.nbe.predict('out_data_nbands_esti/md.240000K'), 732)
+
+    def test_save_load(self):
+        self.nbe2 = NBandsEsti(['out_data_nbands_esti/md.010000K',
+                               'out_data_nbands_esti/md.020000K', 
+                               'out_data_nbands_esti/md.040000K', 
+                               'out_data_nbands_esti/md.080000K', 
+                               'out_data_nbands_esti/md.160000K', 
+        ])
+        self.nbe2.save('tmp.log')
+        self.nbe = NBandsEsti('tmp.log')
+        self.assertEqual(self.nbe.predict('out_data_nbands_esti/md.010000K'), 72)
+        self.assertEqual(self.nbe.predict('out_data_nbands_esti/md.020000K'), 83)
+        self.assertEqual(self.nbe.predict('out_data_nbands_esti/md.040000K'), 112)
+        self.assertEqual(self.nbe.predict('out_data_nbands_esti/md.080000K'), 195)
+        self.assertEqual(self.nbe.predict('out_data_nbands_esti/md.160000K'), 429)
+        self.assertEqual(self.nbe.predict('out_data_nbands_esti/md.240000K'), 732)
+        os.remove('tmp.log')
+
+    def test_get_default_nbands(self):
+        res = NBandsEsti._get_res('out_data_nbands_esti/md.020000K/')
+        nb = NBandsEsti._get_default_nbands(res)
+        self.assertEqual(nb, 66)
+
+    def test_get_default_nbands(self):
+        res = NBandsEsti._get_res('out_data_nbands_esti/mgal/')
+        nb = NBandsEsti._get_default_nbands(res)
+        self.assertEqual(nb, 124)
+
+    def test_potcar_nvalence (self) :
+        res = NBandsEsti._get_potcar_nvalence('out_data_nbands_esti/POTCAR.dbl')
+        self.assertEqual(res, [10., 3.])
+
+    def test_incar_ele_temp (self) :
+        res = NBandsEsti._get_incar_ele_temp('out_data_nbands_esti/md.000300K/INCAR')
+        self.assertAlmostEqual(res, 0.025851991011651636)
+
+    def test_incar_nbands (self) :
+        res = NBandsEsti._get_incar_nbands('out_data_nbands_esti/md.020000K/INCAR')
+        self.assertEqual(res, 81)
+
+    def test_get_res(self):
+        res = NBandsEsti._get_res('out_data_nbands_esti/md.020000K/')
+        ref = {
+            'natoms': [32],
+            'vol': 138.55418502346618,
+            'nvalence': [3.],
+            'ele_temp': 20000.0,
+            'nbands': 81
+        }
+        self.assertEqual(res, ref)
+    
diff --git a/tests/generator/test_post_fp.py b/tests/generator/test_post_fp.py
index fe256e119..652f627ab 100644
--- a/tests/generator/test_post_fp.py
+++ b/tests/generator/test_post_fp.py
@@ -63,6 +63,7 @@ def test_post_fp_vasp_0(self):
 
         with open (param_file, 'r') as fp :
             jdata = json.load (fp)
+        jdata['use_ele_temp'] = 2
         post_fp_vasp(0, jdata, rfailed=0.3)
 
         sys = dpdata.LabeledSystem('iter.000000/02.fp/data.000/', fmt = 'deepmd/raw')
@@ -98,11 +99,19 @@ def test_post_fp_vasp_0(self):
                     self.assertAlmostEqual(ref_cell[ff][ii][jj],
                                            sys.data['cells'][ff][ii][jj])
 
+        self.assertTrue(os.path.isfile('iter.000000/02.fp/data.000/set.000/aparam.npy'))
+        aparam = np.load('iter.000000/02.fp/data.000/set.000/aparam.npy')
+        natoms = sys.get_natoms()
+        self.assertEqual(natoms, 2)
+        self.assertEqual(list(list(aparam)[0]), [0,0])
+        self.assertEqual(list(list(aparam)[1]), [1,1])
+
 
     def test_post_fp_vasp_1(self):
 
         with open (param_file, 'r') as fp :
             jdata = json.load (fp)
+        jdata['use_ele_temp'] = 1
         post_fp_vasp(0, jdata, rfailed=0.3)
 
         sys = dpdata.LabeledSystem('iter.000000/02.fp/data.001/', fmt = 'deepmd/raw')
@@ -138,9 +147,15 @@ def test_post_fp_vasp_1(self):
                     self.assertAlmostEqual(ref_cell[ff][ii][jj],
                                            sys.data['cells'][ff][ii][jj])
 
+        fparam = np.load('iter.000000/02.fp/data.001/set.000/fparam.npy')
+        self.assertEqual(fparam.shape[0], 1)
+        self.assertEqual(list(fparam), [100000])
+
+
     def test_post_fp_vasp_2(self):
         with open (param_file, 'r') as fp :
             jdata = json.load (fp)
+        jdata['use_ele_temp'] = 1
         with self.assertRaises(RuntimeError):
             post_fp_vasp(0, jdata)
 
diff --git a/tests/generator/INCAR.diy b/tests/generator/vasp/INCAR.diy
similarity index 100%
rename from tests/generator/INCAR.diy
rename to tests/generator/vasp/INCAR.diy
diff --git a/tests/generator/vasp/nbands_esti.out b/tests/generator/vasp/nbands_esti.out
new file mode 100644
index 000000000..58babc4e0
--- /dev/null
+++ b/tests/generator/vasp/nbands_esti.out
@@ -0,0 +1,2 @@
+3.6534712640497446e-08
+8.651576676279664e-09
diff --git a/tests/generator/vasp/potcars/POTCAR.al b/tests/generator/vasp/potcars/POTCAR.al
new file mode 100644
index 000000000..f3b7295da
--- /dev/null
+++ b/tests/generator/vasp/potcars/POTCAR.al
@@ -0,0 +1,4 @@
+  PAW_PBE Al 04Jan2001                   
+   3.00000000000000     
+   TITEL  = PAW_PBE Al 04Jan2001
+ End of Dataset
diff --git a/tests/generator/vasp/potcars/POTCAR.mg b/tests/generator/vasp/potcars/POTCAR.mg
new file mode 100644
index 000000000..4762c5028
--- /dev/null
+++ b/tests/generator/vasp/potcars/POTCAR.mg
@@ -0,0 +1,4 @@
+  PAW_PBE Mg_sv 12Apr2007                
+   10.0000000000000     
+   TITEL  = PAW_PBE Mg_sv 12Apr2007
+ End of Dataset
diff --git a/tests/tools/__init__.py b/tests/tools/__init__.py
new file mode 100644
index 000000000..e69de29bb
diff --git a/tests/tools/context.py b/tests/tools/context.py
new file mode 100644
index 000000000..d4e70a8c5
--- /dev/null
+++ b/tests/tools/context.py
@@ -0,0 +1,10 @@
+import sys,os
+
+sys.path.insert(0, os.path.abspath(os.path.join(os.path.dirname(__file__), '..', '..')))
+from dpgen.tools.run_report import *
+
+def my_file_cmp(test, f0, f1):
+    with open(f0) as fp0 :
+        with open(f1) as fp1:
+            test.assertTrue(fp0.read() == fp1.read())
+
diff --git a/tests/tools/run_report_test_output/iter.000000/01.model_devi/task.000.000000/input.lammps b/tests/tools/run_report_test_output/iter.000000/01.model_devi/task.000.000000/input.lammps
new file mode 100644
index 000000000..467435d8a
--- /dev/null
+++ b/tests/tools/run_report_test_output/iter.000000/01.model_devi/task.000.000000/input.lammps
@@ -0,0 +1,31 @@
+variable        NSTEPS          equal 50
+variable        THERMO_FREQ     equal 10
+variable        DUMP_FREQ       equal 10
+variable        TEMP            equal 50.000000
+variable        PRES            equal 1.000000
+variable        TAU_T           equal 0.100000
+variable        TAU_P           equal 0.500000
+
+units           metal
+boundary        p p p
+atom_style      atomic
+
+neighbor        1.0 bin
+
+box          tilt large
+read_data       conf.lmp
+change_box   all triclinic
+mass            1 27.000000
+mass            2 24.000000
+pair_style      deepmd ../graph.003.pb ../graph.001.pb ../graph.002.pb ../graph.000.pb  ${THERMO_FREQ} model_devi.out
+pair_coeff      
+
+thermo_style    custom step temp pe ke etotal press vol lx ly lz xy xz yz
+thermo          ${THERMO_FREQ}
+dump            1 all custom ${DUMP_FREQ} traj/*.lammpstrj id type x y z
+
+velocity        all create ${TEMP} 40913
+fix             1 all npt temp ${TEMP} ${TEMP} ${TAU_T} iso ${PRES} ${PRES} ${TAU_P}
+
+timestep        0.002000
+run             ${NSTEPS}
diff --git a/tests/tools/run_report_test_output/iter.000000/01.model_devi/task.000.000001/input.lammps b/tests/tools/run_report_test_output/iter.000000/01.model_devi/task.000.000001/input.lammps
new file mode 100644
index 000000000..33a064d41
--- /dev/null
+++ b/tests/tools/run_report_test_output/iter.000000/01.model_devi/task.000.000001/input.lammps
@@ -0,0 +1,31 @@
+variable        NSTEPS          equal 50
+variable        THERMO_FREQ     equal 10
+variable        DUMP_FREQ       equal 10
+variable        TEMP            equal 50.000000
+variable        PRES            equal 2.000000
+variable        TAU_T           equal 0.100000
+variable        TAU_P           equal 0.500000
+
+units           metal
+boundary        p p p
+atom_style      atomic
+
+neighbor        1.0 bin
+
+box          tilt large
+read_data       conf.lmp
+change_box   all triclinic
+mass            1 27.000000
+mass            2 24.000000
+pair_style      deepmd ../graph.003.pb ../graph.001.pb ../graph.002.pb ../graph.000.pb  ${THERMO_FREQ} model_devi.out
+pair_coeff      
+
+thermo_style    custom step temp pe ke etotal press vol lx ly lz xy xz yz
+thermo          ${THERMO_FREQ}
+dump            1 all custom ${DUMP_FREQ} traj/*.lammpstrj id type x y z
+
+velocity        all create ${TEMP} 848424
+fix             1 all npt temp ${TEMP} ${TEMP} ${TAU_T} iso ${PRES} ${PRES} ${TAU_P}
+
+timestep        0.002000
+run             ${NSTEPS}
diff --git a/tests/tools/run_report_test_output/iter.000000/01.model_devi/task.000.000002/input.lammps b/tests/tools/run_report_test_output/iter.000000/01.model_devi/task.000.000002/input.lammps
new file mode 100644
index 000000000..69b683f85
--- /dev/null
+++ b/tests/tools/run_report_test_output/iter.000000/01.model_devi/task.000.000002/input.lammps
@@ -0,0 +1,31 @@
+variable        NSTEPS          equal 50
+variable        THERMO_FREQ     equal 10
+variable        DUMP_FREQ       equal 10
+variable        TEMP            equal 100.000000
+variable        PRES            equal 1.000000
+variable        TAU_T           equal 0.100000
+variable        TAU_P           equal 0.500000
+
+units           metal
+boundary        p p p
+atom_style      atomic
+
+neighbor        1.0 bin
+
+box          tilt large
+read_data       conf.lmp
+change_box   all triclinic
+mass            1 27.000000
+mass            2 24.000000
+pair_style      deepmd ../graph.003.pb ../graph.001.pb ../graph.002.pb ../graph.000.pb  ${THERMO_FREQ} model_devi.out
+pair_coeff      
+
+thermo_style    custom step temp pe ke etotal press vol lx ly lz xy xz yz
+thermo          ${THERMO_FREQ}
+dump            1 all custom ${DUMP_FREQ} traj/*.lammpstrj id type x y z
+
+velocity        all create ${TEMP} 357198
+fix             1 all npt temp ${TEMP} ${TEMP} ${TAU_T} iso ${PRES} ${PRES} ${TAU_P}
+
+timestep        0.002000
+run             ${NSTEPS}
diff --git a/tests/tools/run_report_test_output/iter.000000/01.model_devi/task.000.000003/input.lammps b/tests/tools/run_report_test_output/iter.000000/01.model_devi/task.000.000003/input.lammps
new file mode 100644
index 000000000..4531a98fa
--- /dev/null
+++ b/tests/tools/run_report_test_output/iter.000000/01.model_devi/task.000.000003/input.lammps
@@ -0,0 +1,31 @@
+variable        NSTEPS          equal 50
+variable        THERMO_FREQ     equal 10
+variable        DUMP_FREQ       equal 10
+variable        TEMP            equal 100.000000
+variable        PRES            equal 2.000000
+variable        TAU_T           equal 0.100000
+variable        TAU_P           equal 0.500000
+
+units           metal
+boundary        p p p
+atom_style      atomic
+
+neighbor        1.0 bin
+
+box          tilt large
+read_data       conf.lmp
+change_box   all triclinic
+mass            1 27.000000
+mass            2 24.000000
+pair_style      deepmd ../graph.003.pb ../graph.001.pb ../graph.002.pb ../graph.000.pb  ${THERMO_FREQ} model_devi.out
+pair_coeff      
+
+thermo_style    custom step temp pe ke etotal press vol lx ly lz xy xz yz
+thermo          ${THERMO_FREQ}
+dump            1 all custom ${DUMP_FREQ} traj/*.lammpstrj id type x y z
+
+velocity        all create ${TEMP} 747362
+fix             1 all npt temp ${TEMP} ${TEMP} ${TAU_T} iso ${PRES} ${PRES} ${TAU_P}
+
+timestep        0.002000
+run             ${NSTEPS}
diff --git a/tests/tools/run_report_test_output/iter.000000/01.model_devi/task.000.000004/input.lammps b/tests/tools/run_report_test_output/iter.000000/01.model_devi/task.000.000004/input.lammps
new file mode 100644
index 000000000..61c3be01b
--- /dev/null
+++ b/tests/tools/run_report_test_output/iter.000000/01.model_devi/task.000.000004/input.lammps
@@ -0,0 +1,31 @@
+variable        NSTEPS          equal 50
+variable        THERMO_FREQ     equal 10
+variable        DUMP_FREQ       equal 10
+variable        TEMP            equal 50.000000
+variable        PRES            equal 1.000000
+variable        TAU_T           equal 0.100000
+variable        TAU_P           equal 0.500000
+
+units           metal
+boundary        p p p
+atom_style      atomic
+
+neighbor        1.0 bin
+
+box          tilt large
+read_data       conf.lmp
+change_box   all triclinic
+mass            1 27.000000
+mass            2 24.000000
+pair_style      deepmd ../graph.003.pb ../graph.001.pb ../graph.002.pb ../graph.000.pb  ${THERMO_FREQ} model_devi.out
+pair_coeff      
+
+thermo_style    custom step temp pe ke etotal press vol lx ly lz xy xz yz
+thermo          ${THERMO_FREQ}
+dump            1 all custom ${DUMP_FREQ} traj/*.lammpstrj id type x y z
+
+velocity        all create ${TEMP} 499638
+fix             1 all npt temp ${TEMP} ${TEMP} ${TAU_T} iso ${PRES} ${PRES} ${TAU_P}
+
+timestep        0.002000
+run             ${NSTEPS}
diff --git a/tests/tools/run_report_test_output/iter.000000/01.model_devi/task.000.000005/input.lammps b/tests/tools/run_report_test_output/iter.000000/01.model_devi/task.000.000005/input.lammps
new file mode 100644
index 000000000..76626314c
--- /dev/null
+++ b/tests/tools/run_report_test_output/iter.000000/01.model_devi/task.000.000005/input.lammps
@@ -0,0 +1,31 @@
+variable        NSTEPS          equal 50
+variable        THERMO_FREQ     equal 10
+variable        DUMP_FREQ       equal 10
+variable        TEMP            equal 50.000000
+variable        PRES            equal 2.000000
+variable        TAU_T           equal 0.100000
+variable        TAU_P           equal 0.500000
+
+units           metal
+boundary        p p p
+atom_style      atomic
+
+neighbor        1.0 bin
+
+box          tilt large
+read_data       conf.lmp
+change_box   all triclinic
+mass            1 27.000000
+mass            2 24.000000
+pair_style      deepmd ../graph.003.pb ../graph.001.pb ../graph.002.pb ../graph.000.pb  ${THERMO_FREQ} model_devi.out
+pair_coeff      
+
+thermo_style    custom step temp pe ke etotal press vol lx ly lz xy xz yz
+thermo          ${THERMO_FREQ}
+dump            1 all custom ${DUMP_FREQ} traj/*.lammpstrj id type x y z
+
+velocity        all create ${TEMP} 869864
+fix             1 all npt temp ${TEMP} ${TEMP} ${TAU_T} iso ${PRES} ${PRES} ${TAU_P}
+
+timestep        0.002000
+run             ${NSTEPS}
diff --git a/tests/tools/run_report_test_output/iter.000000/01.model_devi/task.000.000006/input.lammps b/tests/tools/run_report_test_output/iter.000000/01.model_devi/task.000.000006/input.lammps
new file mode 100644
index 000000000..59ca011f0
--- /dev/null
+++ b/tests/tools/run_report_test_output/iter.000000/01.model_devi/task.000.000006/input.lammps
@@ -0,0 +1,31 @@
+variable        NSTEPS          equal 50
+variable        THERMO_FREQ     equal 10
+variable        DUMP_FREQ       equal 10
+variable        TEMP            equal 100.000000
+variable        PRES            equal 1.000000
+variable        TAU_T           equal 0.100000
+variable        TAU_P           equal 0.500000
+
+units           metal
+boundary        p p p
+atom_style      atomic
+
+neighbor        1.0 bin
+
+box          tilt large
+read_data       conf.lmp
+change_box   all triclinic
+mass            1 27.000000
+mass            2 24.000000
+pair_style      deepmd ../graph.003.pb ../graph.001.pb ../graph.002.pb ../graph.000.pb  ${THERMO_FREQ} model_devi.out
+pair_coeff      
+
+thermo_style    custom step temp pe ke etotal press vol lx ly lz xy xz yz
+thermo          ${THERMO_FREQ}
+dump            1 all custom ${DUMP_FREQ} traj/*.lammpstrj id type x y z
+
+velocity        all create ${TEMP} 701845
+fix             1 all npt temp ${TEMP} ${TEMP} ${TAU_T} iso ${PRES} ${PRES} ${TAU_P}
+
+timestep        0.002000
+run             ${NSTEPS}
diff --git a/tests/tools/run_report_test_output/iter.000000/01.model_devi/task.000.000007/input.lammps b/tests/tools/run_report_test_output/iter.000000/01.model_devi/task.000.000007/input.lammps
new file mode 100644
index 000000000..f8b7a3826
--- /dev/null
+++ b/tests/tools/run_report_test_output/iter.000000/01.model_devi/task.000.000007/input.lammps
@@ -0,0 +1,31 @@
+variable        NSTEPS          equal 50
+variable        THERMO_FREQ     equal 10
+variable        DUMP_FREQ       equal 10
+variable        TEMP            equal 100.000000
+variable        PRES            equal 2.000000
+variable        TAU_T           equal 0.100000
+variable        TAU_P           equal 0.500000
+
+units           metal
+boundary        p p p
+atom_style      atomic
+
+neighbor        1.0 bin
+
+box          tilt large
+read_data       conf.lmp
+change_box   all triclinic
+mass            1 27.000000
+mass            2 24.000000
+pair_style      deepmd ../graph.003.pb ../graph.001.pb ../graph.002.pb ../graph.000.pb  ${THERMO_FREQ} model_devi.out
+pair_coeff      
+
+thermo_style    custom step temp pe ke etotal press vol lx ly lz xy xz yz
+thermo          ${THERMO_FREQ}
+dump            1 all custom ${DUMP_FREQ} traj/*.lammpstrj id type x y z
+
+velocity        all create ${TEMP} 76887
+fix             1 all npt temp ${TEMP} ${TEMP} ${TAU_T} iso ${PRES} ${PRES} ${TAU_P}
+
+timestep        0.002000
+run             ${NSTEPS}
diff --git a/tests/tools/run_report_test_output/iter.000000/01.model_devi/task.000.000008/input.lammps b/tests/tools/run_report_test_output/iter.000000/01.model_devi/task.000.000008/input.lammps
new file mode 100644
index 000000000..42ecd5b0f
--- /dev/null
+++ b/tests/tools/run_report_test_output/iter.000000/01.model_devi/task.000.000008/input.lammps
@@ -0,0 +1,31 @@
+variable        NSTEPS          equal 50
+variable        THERMO_FREQ     equal 10
+variable        DUMP_FREQ       equal 10
+variable        TEMP            equal 50.000000
+variable        PRES            equal 1.000000
+variable        TAU_T           equal 0.100000
+variable        TAU_P           equal 0.500000
+
+units           metal
+boundary        p p p
+atom_style      atomic
+
+neighbor        1.0 bin
+
+box          tilt large
+read_data       conf.lmp
+change_box   all triclinic
+mass            1 27.000000
+mass            2 24.000000
+pair_style      deepmd ../graph.003.pb ../graph.001.pb ../graph.002.pb ../graph.000.pb  ${THERMO_FREQ} model_devi.out
+pair_coeff      
+
+thermo_style    custom step temp pe ke etotal press vol lx ly lz xy xz yz
+thermo          ${THERMO_FREQ}
+dump            1 all custom ${DUMP_FREQ} traj/*.lammpstrj id type x y z
+
+velocity        all create ${TEMP} 70061
+fix             1 all npt temp ${TEMP} ${TEMP} ${TAU_T} iso ${PRES} ${PRES} ${TAU_P}
+
+timestep        0.002000
+run             ${NSTEPS}
diff --git a/tests/tools/run_report_test_output/iter.000000/01.model_devi/task.000.000009/input.lammps b/tests/tools/run_report_test_output/iter.000000/01.model_devi/task.000.000009/input.lammps
new file mode 100644
index 000000000..637e62791
--- /dev/null
+++ b/tests/tools/run_report_test_output/iter.000000/01.model_devi/task.000.000009/input.lammps
@@ -0,0 +1,31 @@
+variable        NSTEPS          equal 50
+variable        THERMO_FREQ     equal 10
+variable        DUMP_FREQ       equal 10
+variable        TEMP            equal 50.000000
+variable        PRES            equal 2.000000
+variable        TAU_T           equal 0.100000
+variable        TAU_P           equal 0.500000
+
+units           metal
+boundary        p p p
+atom_style      atomic
+
+neighbor        1.0 bin
+
+box          tilt large
+read_data       conf.lmp
+change_box   all triclinic
+mass            1 27.000000
+mass            2 24.000000
+pair_style      deepmd ../graph.003.pb ../graph.001.pb ../graph.002.pb ../graph.000.pb  ${THERMO_FREQ} model_devi.out
+pair_coeff      
+
+thermo_style    custom step temp pe ke etotal press vol lx ly lz xy xz yz
+thermo          ${THERMO_FREQ}
+dump            1 all custom ${DUMP_FREQ} traj/*.lammpstrj id type x y z
+
+velocity        all create ${TEMP} 96680
+fix             1 all npt temp ${TEMP} ${TEMP} ${TAU_T} iso ${PRES} ${PRES} ${TAU_P}
+
+timestep        0.002000
+run             ${NSTEPS}
diff --git a/tests/tools/run_report_test_output/iter.000000/01.model_devi/task.000.000010/input.lammps b/tests/tools/run_report_test_output/iter.000000/01.model_devi/task.000.000010/input.lammps
new file mode 100644
index 000000000..d4c54614e
--- /dev/null
+++ b/tests/tools/run_report_test_output/iter.000000/01.model_devi/task.000.000010/input.lammps
@@ -0,0 +1,31 @@
+variable        NSTEPS          equal 50
+variable        THERMO_FREQ     equal 10
+variable        DUMP_FREQ       equal 10
+variable        TEMP            equal 100.000000
+variable        PRES            equal 1.000000
+variable        TAU_T           equal 0.100000
+variable        TAU_P           equal 0.500000
+
+units           metal
+boundary        p p p
+atom_style      atomic
+
+neighbor        1.0 bin
+
+box          tilt large
+read_data       conf.lmp
+change_box   all triclinic
+mass            1 27.000000
+mass            2 24.000000
+pair_style      deepmd ../graph.003.pb ../graph.001.pb ../graph.002.pb ../graph.000.pb  ${THERMO_FREQ} model_devi.out
+pair_coeff      
+
+thermo_style    custom step temp pe ke etotal press vol lx ly lz xy xz yz
+thermo          ${THERMO_FREQ}
+dump            1 all custom ${DUMP_FREQ} traj/*.lammpstrj id type x y z
+
+velocity        all create ${TEMP} 96737
+fix             1 all npt temp ${TEMP} ${TEMP} ${TAU_T} iso ${PRES} ${PRES} ${TAU_P}
+
+timestep        0.002000
+run             ${NSTEPS}
diff --git a/tests/tools/run_report_test_output/iter.000000/01.model_devi/task.000.000011/input.lammps b/tests/tools/run_report_test_output/iter.000000/01.model_devi/task.000.000011/input.lammps
new file mode 100644
index 000000000..33ca90a00
--- /dev/null
+++ b/tests/tools/run_report_test_output/iter.000000/01.model_devi/task.000.000011/input.lammps
@@ -0,0 +1,31 @@
+variable        NSTEPS          equal 50
+variable        THERMO_FREQ     equal 10
+variable        DUMP_FREQ       equal 10
+variable        TEMP            equal 100.000000
+variable        PRES            equal 2.000000
+variable        TAU_T           equal 0.100000
+variable        TAU_P           equal 0.500000
+
+units           metal
+boundary        p p p
+atom_style      atomic
+
+neighbor        1.0 bin
+
+box          tilt large
+read_data       conf.lmp
+change_box   all triclinic
+mass            1 27.000000
+mass            2 24.000000
+pair_style      deepmd ../graph.003.pb ../graph.001.pb ../graph.002.pb ../graph.000.pb  ${THERMO_FREQ} model_devi.out
+pair_coeff      
+
+thermo_style    custom step temp pe ke etotal press vol lx ly lz xy xz yz
+thermo          ${THERMO_FREQ}
+dump            1 all custom ${DUMP_FREQ} traj/*.lammpstrj id type x y z
+
+velocity        all create ${TEMP} 641044
+fix             1 all npt temp ${TEMP} ${TEMP} ${TAU_T} iso ${PRES} ${PRES} ${TAU_P}
+
+timestep        0.002000
+run             ${NSTEPS}
diff --git a/tests/tools/run_report_test_output/iter.000000/01.model_devi/task.000.000012/input.lammps b/tests/tools/run_report_test_output/iter.000000/01.model_devi/task.000.000012/input.lammps
new file mode 100644
index 000000000..68530feda
--- /dev/null
+++ b/tests/tools/run_report_test_output/iter.000000/01.model_devi/task.000.000012/input.lammps
@@ -0,0 +1,31 @@
+variable        NSTEPS          equal 50
+variable        THERMO_FREQ     equal 10
+variable        DUMP_FREQ       equal 10
+variable        TEMP            equal 50.000000
+variable        PRES            equal 1.000000
+variable        TAU_T           equal 0.100000
+variable        TAU_P           equal 0.500000
+
+units           metal
+boundary        p p p
+atom_style      atomic
+
+neighbor        1.0 bin
+
+box          tilt large
+read_data       conf.lmp
+change_box   all triclinic
+mass            1 27.000000
+mass            2 24.000000
+pair_style      deepmd ../graph.003.pb ../graph.001.pb ../graph.002.pb ../graph.000.pb  ${THERMO_FREQ} model_devi.out
+pair_coeff      
+
+thermo_style    custom step temp pe ke etotal press vol lx ly lz xy xz yz
+thermo          ${THERMO_FREQ}
+dump            1 all custom ${DUMP_FREQ} traj/*.lammpstrj id type x y z
+
+velocity        all create ${TEMP} 224550
+fix             1 all npt temp ${TEMP} ${TEMP} ${TAU_T} iso ${PRES} ${PRES} ${TAU_P}
+
+timestep        0.002000
+run             ${NSTEPS}
diff --git a/tests/tools/run_report_test_output/iter.000000/01.model_devi/task.000.000013/input.lammps b/tests/tools/run_report_test_output/iter.000000/01.model_devi/task.000.000013/input.lammps
new file mode 100644
index 000000000..94b1a9896
--- /dev/null
+++ b/tests/tools/run_report_test_output/iter.000000/01.model_devi/task.000.000013/input.lammps
@@ -0,0 +1,31 @@
+variable        NSTEPS          equal 50
+variable        THERMO_FREQ     equal 10
+variable        DUMP_FREQ       equal 10
+variable        TEMP            equal 50.000000
+variable        PRES            equal 2.000000
+variable        TAU_T           equal 0.100000
+variable        TAU_P           equal 0.500000
+
+units           metal
+boundary        p p p
+atom_style      atomic
+
+neighbor        1.0 bin
+
+box          tilt large
+read_data       conf.lmp
+change_box   all triclinic
+mass            1 27.000000
+mass            2 24.000000
+pair_style      deepmd ../graph.003.pb ../graph.001.pb ../graph.002.pb ../graph.000.pb  ${THERMO_FREQ} model_devi.out
+pair_coeff      
+
+thermo_style    custom step temp pe ke etotal press vol lx ly lz xy xz yz
+thermo          ${THERMO_FREQ}
+dump            1 all custom ${DUMP_FREQ} traj/*.lammpstrj id type x y z
+
+velocity        all create ${TEMP} 566339
+fix             1 all npt temp ${TEMP} ${TEMP} ${TAU_T} iso ${PRES} ${PRES} ${TAU_P}
+
+timestep        0.002000
+run             ${NSTEPS}
diff --git a/tests/tools/run_report_test_output/iter.000000/01.model_devi/task.000.000014/input.lammps b/tests/tools/run_report_test_output/iter.000000/01.model_devi/task.000.000014/input.lammps
new file mode 100644
index 000000000..c0d503a5f
--- /dev/null
+++ b/tests/tools/run_report_test_output/iter.000000/01.model_devi/task.000.000014/input.lammps
@@ -0,0 +1,31 @@
+variable        NSTEPS          equal 50
+variable        THERMO_FREQ     equal 10
+variable        DUMP_FREQ       equal 10
+variable        TEMP            equal 100.000000
+variable        PRES            equal 1.000000
+variable        TAU_T           equal 0.100000
+variable        TAU_P           equal 0.500000
+
+units           metal
+boundary        p p p
+atom_style      atomic
+
+neighbor        1.0 bin
+
+box          tilt large
+read_data       conf.lmp
+change_box   all triclinic
+mass            1 27.000000
+mass            2 24.000000
+pair_style      deepmd ../graph.003.pb ../graph.001.pb ../graph.002.pb ../graph.000.pb  ${THERMO_FREQ} model_devi.out
+pair_coeff      
+
+thermo_style    custom step temp pe ke etotal press vol lx ly lz xy xz yz
+thermo          ${THERMO_FREQ}
+dump            1 all custom ${DUMP_FREQ} traj/*.lammpstrj id type x y z
+
+velocity        all create ${TEMP} 48117
+fix             1 all npt temp ${TEMP} ${TEMP} ${TAU_T} iso ${PRES} ${PRES} ${TAU_P}
+
+timestep        0.002000
+run             ${NSTEPS}
diff --git a/tests/tools/run_report_test_output/iter.000000/01.model_devi/task.000.000015/input.lammps b/tests/tools/run_report_test_output/iter.000000/01.model_devi/task.000.000015/input.lammps
new file mode 100644
index 000000000..687e96b5a
--- /dev/null
+++ b/tests/tools/run_report_test_output/iter.000000/01.model_devi/task.000.000015/input.lammps
@@ -0,0 +1,31 @@
+variable        NSTEPS          equal 50
+variable        THERMO_FREQ     equal 10
+variable        DUMP_FREQ       equal 10
+variable        TEMP            equal 100.000000
+variable        PRES            equal 2.000000
+variable        TAU_T           equal 0.100000
+variable        TAU_P           equal 0.500000
+
+units           metal
+boundary        p p p
+atom_style      atomic
+
+neighbor        1.0 bin
+
+box          tilt large
+read_data       conf.lmp
+change_box   all triclinic
+mass            1 27.000000
+mass            2 24.000000
+pair_style      deepmd ../graph.003.pb ../graph.001.pb ../graph.002.pb ../graph.000.pb  ${THERMO_FREQ} model_devi.out
+pair_coeff      
+
+thermo_style    custom step temp pe ke etotal press vol lx ly lz xy xz yz
+thermo          ${THERMO_FREQ}
+dump            1 all custom ${DUMP_FREQ} traj/*.lammpstrj id type x y z
+
+velocity        all create ${TEMP} 824400
+fix             1 all npt temp ${TEMP} ${TEMP} ${TAU_T} iso ${PRES} ${PRES} ${TAU_P}
+
+timestep        0.002000
+run             ${NSTEPS}
diff --git a/tests/tools/run_report_test_output/iter.000000/01.model_devi/task.000.000016/input.lammps b/tests/tools/run_report_test_output/iter.000000/01.model_devi/task.000.000016/input.lammps
new file mode 100644
index 000000000..2f07135ca
--- /dev/null
+++ b/tests/tools/run_report_test_output/iter.000000/01.model_devi/task.000.000016/input.lammps
@@ -0,0 +1,31 @@
+variable        NSTEPS          equal 50
+variable        THERMO_FREQ     equal 10
+variable        DUMP_FREQ       equal 10
+variable        TEMP            equal 50.000000
+variable        PRES            equal 1.000000
+variable        TAU_T           equal 0.100000
+variable        TAU_P           equal 0.500000
+
+units           metal
+boundary        p p p
+atom_style      atomic
+
+neighbor        1.0 bin
+
+box          tilt large
+read_data       conf.lmp
+change_box   all triclinic
+mass            1 27.000000
+mass            2 24.000000
+pair_style      deepmd ../graph.003.pb ../graph.001.pb ../graph.002.pb ../graph.000.pb  ${THERMO_FREQ} model_devi.out
+pair_coeff      
+
+thermo_style    custom step temp pe ke etotal press vol lx ly lz xy xz yz
+thermo          ${THERMO_FREQ}
+dump            1 all custom ${DUMP_FREQ} traj/*.lammpstrj id type x y z
+
+velocity        all create ${TEMP} 96860
+fix             1 all npt temp ${TEMP} ${TEMP} ${TAU_T} iso ${PRES} ${PRES} ${TAU_P}
+
+timestep        0.002000
+run             ${NSTEPS}
diff --git a/tests/tools/run_report_test_output/iter.000000/01.model_devi/task.000.000017/input.lammps b/tests/tools/run_report_test_output/iter.000000/01.model_devi/task.000.000017/input.lammps
new file mode 100644
index 000000000..f03904b8c
--- /dev/null
+++ b/tests/tools/run_report_test_output/iter.000000/01.model_devi/task.000.000017/input.lammps
@@ -0,0 +1,31 @@
+variable        NSTEPS          equal 50
+variable        THERMO_FREQ     equal 10
+variable        DUMP_FREQ       equal 10
+variable        TEMP            equal 50.000000
+variable        PRES            equal 2.000000
+variable        TAU_T           equal 0.100000
+variable        TAU_P           equal 0.500000
+
+units           metal
+boundary        p p p
+atom_style      atomic
+
+neighbor        1.0 bin
+
+box          tilt large
+read_data       conf.lmp
+change_box   all triclinic
+mass            1 27.000000
+mass            2 24.000000
+pair_style      deepmd ../graph.003.pb ../graph.001.pb ../graph.002.pb ../graph.000.pb  ${THERMO_FREQ} model_devi.out
+pair_coeff      
+
+thermo_style    custom step temp pe ke etotal press vol lx ly lz xy xz yz
+thermo          ${THERMO_FREQ}
+dump            1 all custom ${DUMP_FREQ} traj/*.lammpstrj id type x y z
+
+velocity        all create ${TEMP} 523691
+fix             1 all npt temp ${TEMP} ${TEMP} ${TAU_T} iso ${PRES} ${PRES} ${TAU_P}
+
+timestep        0.002000
+run             ${NSTEPS}
diff --git a/tests/tools/run_report_test_output/iter.000000/01.model_devi/task.000.000018/input.lammps b/tests/tools/run_report_test_output/iter.000000/01.model_devi/task.000.000018/input.lammps
new file mode 100644
index 000000000..213735fc6
--- /dev/null
+++ b/tests/tools/run_report_test_output/iter.000000/01.model_devi/task.000.000018/input.lammps
@@ -0,0 +1,31 @@
+variable        NSTEPS          equal 50
+variable        THERMO_FREQ     equal 10
+variable        DUMP_FREQ       equal 10
+variable        TEMP            equal 100.000000
+variable        PRES            equal 1.000000
+variable        TAU_T           equal 0.100000
+variable        TAU_P           equal 0.500000
+
+units           metal
+boundary        p p p
+atom_style      atomic
+
+neighbor        1.0 bin
+
+box          tilt large
+read_data       conf.lmp
+change_box   all triclinic
+mass            1 27.000000
+mass            2 24.000000
+pair_style      deepmd ../graph.003.pb ../graph.001.pb ../graph.002.pb ../graph.000.pb  ${THERMO_FREQ} model_devi.out
+pair_coeff      
+
+thermo_style    custom step temp pe ke etotal press vol lx ly lz xy xz yz
+thermo          ${THERMO_FREQ}
+dump            1 all custom ${DUMP_FREQ} traj/*.lammpstrj id type x y z
+
+velocity        all create ${TEMP} 305757
+fix             1 all npt temp ${TEMP} ${TEMP} ${TAU_T} iso ${PRES} ${PRES} ${TAU_P}
+
+timestep        0.002000
+run             ${NSTEPS}
diff --git a/tests/tools/run_report_test_output/iter.000000/01.model_devi/task.000.000019/input.lammps b/tests/tools/run_report_test_output/iter.000000/01.model_devi/task.000.000019/input.lammps
new file mode 100644
index 000000000..d3dabf58f
--- /dev/null
+++ b/tests/tools/run_report_test_output/iter.000000/01.model_devi/task.000.000019/input.lammps
@@ -0,0 +1,31 @@
+variable        NSTEPS          equal 50
+variable        THERMO_FREQ     equal 10
+variable        DUMP_FREQ       equal 10
+variable        TEMP            equal 100.000000
+variable        PRES            equal 2.000000
+variable        TAU_T           equal 0.100000
+variable        TAU_P           equal 0.500000
+
+units           metal
+boundary        p p p
+atom_style      atomic
+
+neighbor        1.0 bin
+
+box          tilt large
+read_data       conf.lmp
+change_box   all triclinic
+mass            1 27.000000
+mass            2 24.000000
+pair_style      deepmd ../graph.003.pb ../graph.001.pb ../graph.002.pb ../graph.000.pb  ${THERMO_FREQ} model_devi.out
+pair_coeff      
+
+thermo_style    custom step temp pe ke etotal press vol lx ly lz xy xz yz
+thermo          ${THERMO_FREQ}
+dump            1 all custom ${DUMP_FREQ} traj/*.lammpstrj id type x y z
+
+velocity        all create ${TEMP} 860842
+fix             1 all npt temp ${TEMP} ${TEMP} ${TAU_T} iso ${PRES} ${PRES} ${TAU_P}
+
+timestep        0.002000
+run             ${NSTEPS}
diff --git a/tests/tools/run_report_test_output/iter.000000/01.model_devi/task.001.000000/input.lammps b/tests/tools/run_report_test_output/iter.000000/01.model_devi/task.001.000000/input.lammps
new file mode 100644
index 000000000..0216e3be8
--- /dev/null
+++ b/tests/tools/run_report_test_output/iter.000000/01.model_devi/task.001.000000/input.lammps
@@ -0,0 +1,31 @@
+variable        NSTEPS          equal 50
+variable        THERMO_FREQ     equal 10
+variable        DUMP_FREQ       equal 10
+variable        TEMP            equal 50.000000
+variable        PRES            equal 1.000000
+variable        TAU_T           equal 0.100000
+variable        TAU_P           equal 0.500000
+
+units           metal
+boundary        p p p
+atom_style      atomic
+
+neighbor        1.0 bin
+
+box          tilt large
+read_data       conf.lmp
+change_box   all triclinic
+mass            1 27.000000
+mass            2 24.000000
+pair_style      deepmd ../graph.003.pb ../graph.001.pb ../graph.002.pb ../graph.000.pb  ${THERMO_FREQ} model_devi.out
+pair_coeff      
+
+thermo_style    custom step temp pe ke etotal press vol lx ly lz xy xz yz
+thermo          ${THERMO_FREQ}
+dump            1 all custom ${DUMP_FREQ} traj/*.lammpstrj id type x y z
+
+velocity        all create ${TEMP} 295802
+fix             1 all npt temp ${TEMP} ${TEMP} ${TAU_T} iso ${PRES} ${PRES} ${TAU_P}
+
+timestep        0.002000
+run             ${NSTEPS}
diff --git a/tests/tools/run_report_test_output/iter.000000/01.model_devi/task.001.000001/input.lammps b/tests/tools/run_report_test_output/iter.000000/01.model_devi/task.001.000001/input.lammps
new file mode 100644
index 000000000..077465731
--- /dev/null
+++ b/tests/tools/run_report_test_output/iter.000000/01.model_devi/task.001.000001/input.lammps
@@ -0,0 +1,31 @@
+variable        NSTEPS          equal 50
+variable        THERMO_FREQ     equal 10
+variable        DUMP_FREQ       equal 10
+variable        TEMP            equal 50.000000
+variable        PRES            equal 2.000000
+variable        TAU_T           equal 0.100000
+variable        TAU_P           equal 0.500000
+
+units           metal
+boundary        p p p
+atom_style      atomic
+
+neighbor        1.0 bin
+
+box          tilt large
+read_data       conf.lmp
+change_box   all triclinic
+mass            1 27.000000
+mass            2 24.000000
+pair_style      deepmd ../graph.003.pb ../graph.001.pb ../graph.002.pb ../graph.000.pb  ${THERMO_FREQ} model_devi.out
+pair_coeff      
+
+thermo_style    custom step temp pe ke etotal press vol lx ly lz xy xz yz
+thermo          ${THERMO_FREQ}
+dump            1 all custom ${DUMP_FREQ} traj/*.lammpstrj id type x y z
+
+velocity        all create ${TEMP} 681000
+fix             1 all npt temp ${TEMP} ${TEMP} ${TAU_T} iso ${PRES} ${PRES} ${TAU_P}
+
+timestep        0.002000
+run             ${NSTEPS}
diff --git a/tests/tools/run_report_test_output/iter.000000/01.model_devi/task.001.000002/input.lammps b/tests/tools/run_report_test_output/iter.000000/01.model_devi/task.001.000002/input.lammps
new file mode 100644
index 000000000..cc4e86638
--- /dev/null
+++ b/tests/tools/run_report_test_output/iter.000000/01.model_devi/task.001.000002/input.lammps
@@ -0,0 +1,31 @@
+variable        NSTEPS          equal 50
+variable        THERMO_FREQ     equal 10
+variable        DUMP_FREQ       equal 10
+variable        TEMP            equal 100.000000
+variable        PRES            equal 1.000000
+variable        TAU_T           equal 0.100000
+variable        TAU_P           equal 0.500000
+
+units           metal
+boundary        p p p
+atom_style      atomic
+
+neighbor        1.0 bin
+
+box          tilt large
+read_data       conf.lmp
+change_box   all triclinic
+mass            1 27.000000
+mass            2 24.000000
+pair_style      deepmd ../graph.003.pb ../graph.001.pb ../graph.002.pb ../graph.000.pb  ${THERMO_FREQ} model_devi.out
+pair_coeff      
+
+thermo_style    custom step temp pe ke etotal press vol lx ly lz xy xz yz
+thermo          ${THERMO_FREQ}
+dump            1 all custom ${DUMP_FREQ} traj/*.lammpstrj id type x y z
+
+velocity        all create ${TEMP} 618462
+fix             1 all npt temp ${TEMP} ${TEMP} ${TAU_T} iso ${PRES} ${PRES} ${TAU_P}
+
+timestep        0.002000
+run             ${NSTEPS}
diff --git a/tests/tools/run_report_test_output/iter.000000/01.model_devi/task.001.000003/input.lammps b/tests/tools/run_report_test_output/iter.000000/01.model_devi/task.001.000003/input.lammps
new file mode 100644
index 000000000..49c0480c8
--- /dev/null
+++ b/tests/tools/run_report_test_output/iter.000000/01.model_devi/task.001.000003/input.lammps
@@ -0,0 +1,31 @@
+variable        NSTEPS          equal 50
+variable        THERMO_FREQ     equal 10
+variable        DUMP_FREQ       equal 10
+variable        TEMP            equal 100.000000
+variable        PRES            equal 2.000000
+variable        TAU_T           equal 0.100000
+variable        TAU_P           equal 0.500000
+
+units           metal
+boundary        p p p
+atom_style      atomic
+
+neighbor        1.0 bin
+
+box          tilt large
+read_data       conf.lmp
+change_box   all triclinic
+mass            1 27.000000
+mass            2 24.000000
+pair_style      deepmd ../graph.003.pb ../graph.001.pb ../graph.002.pb ../graph.000.pb  ${THERMO_FREQ} model_devi.out
+pair_coeff      
+
+thermo_style    custom step temp pe ke etotal press vol lx ly lz xy xz yz
+thermo          ${THERMO_FREQ}
+dump            1 all custom ${DUMP_FREQ} traj/*.lammpstrj id type x y z
+
+velocity        all create ${TEMP} 126966
+fix             1 all npt temp ${TEMP} ${TEMP} ${TAU_T} iso ${PRES} ${PRES} ${TAU_P}
+
+timestep        0.002000
+run             ${NSTEPS}
diff --git a/tests/tools/run_report_test_output/iter.000000/01.model_devi/task.001.000004/input.lammps b/tests/tools/run_report_test_output/iter.000000/01.model_devi/task.001.000004/input.lammps
new file mode 100644
index 000000000..3feb07f3a
--- /dev/null
+++ b/tests/tools/run_report_test_output/iter.000000/01.model_devi/task.001.000004/input.lammps
@@ -0,0 +1,31 @@
+variable        NSTEPS          equal 50
+variable        THERMO_FREQ     equal 10
+variable        DUMP_FREQ       equal 10
+variable        TEMP            equal 50.000000
+variable        PRES            equal 1.000000
+variable        TAU_T           equal 0.100000
+variable        TAU_P           equal 0.500000
+
+units           metal
+boundary        p p p
+atom_style      atomic
+
+neighbor        1.0 bin
+
+box          tilt large
+read_data       conf.lmp
+change_box   all triclinic
+mass            1 27.000000
+mass            2 24.000000
+pair_style      deepmd ../graph.003.pb ../graph.001.pb ../graph.002.pb ../graph.000.pb  ${THERMO_FREQ} model_devi.out
+pair_coeff      
+
+thermo_style    custom step temp pe ke etotal press vol lx ly lz xy xz yz
+thermo          ${THERMO_FREQ}
+dump            1 all custom ${DUMP_FREQ} traj/*.lammpstrj id type x y z
+
+velocity        all create ${TEMP} 13923
+fix             1 all npt temp ${TEMP} ${TEMP} ${TAU_T} iso ${PRES} ${PRES} ${TAU_P}
+
+timestep        0.002000
+run             ${NSTEPS}
diff --git a/tests/tools/run_report_test_output/iter.000000/01.model_devi/task.001.000005/input.lammps b/tests/tools/run_report_test_output/iter.000000/01.model_devi/task.001.000005/input.lammps
new file mode 100644
index 000000000..69b1941b8
--- /dev/null
+++ b/tests/tools/run_report_test_output/iter.000000/01.model_devi/task.001.000005/input.lammps
@@ -0,0 +1,31 @@
+variable        NSTEPS          equal 50
+variable        THERMO_FREQ     equal 10
+variable        DUMP_FREQ       equal 10
+variable        TEMP            equal 50.000000
+variable        PRES            equal 2.000000
+variable        TAU_T           equal 0.100000
+variable        TAU_P           equal 0.500000
+
+units           metal
+boundary        p p p
+atom_style      atomic
+
+neighbor        1.0 bin
+
+box          tilt large
+read_data       conf.lmp
+change_box   all triclinic
+mass            1 27.000000
+mass            2 24.000000
+pair_style      deepmd ../graph.003.pb ../graph.001.pb ../graph.002.pb ../graph.000.pb  ${THERMO_FREQ} model_devi.out
+pair_coeff      
+
+thermo_style    custom step temp pe ke etotal press vol lx ly lz xy xz yz
+thermo          ${THERMO_FREQ}
+dump            1 all custom ${DUMP_FREQ} traj/*.lammpstrj id type x y z
+
+velocity        all create ${TEMP} 210218
+fix             1 all npt temp ${TEMP} ${TEMP} ${TAU_T} iso ${PRES} ${PRES} ${TAU_P}
+
+timestep        0.002000
+run             ${NSTEPS}
diff --git a/tests/tools/run_report_test_output/iter.000000/01.model_devi/task.001.000006/input.lammps b/tests/tools/run_report_test_output/iter.000000/01.model_devi/task.001.000006/input.lammps
new file mode 100644
index 000000000..113e45a9c
--- /dev/null
+++ b/tests/tools/run_report_test_output/iter.000000/01.model_devi/task.001.000006/input.lammps
@@ -0,0 +1,31 @@
+variable        NSTEPS          equal 50
+variable        THERMO_FREQ     equal 10
+variable        DUMP_FREQ       equal 10
+variable        TEMP            equal 100.000000
+variable        PRES            equal 1.000000
+variable        TAU_T           equal 0.100000
+variable        TAU_P           equal 0.500000
+
+units           metal
+boundary        p p p
+atom_style      atomic
+
+neighbor        1.0 bin
+
+box          tilt large
+read_data       conf.lmp
+change_box   all triclinic
+mass            1 27.000000
+mass            2 24.000000
+pair_style      deepmd ../graph.003.pb ../graph.001.pb ../graph.002.pb ../graph.000.pb  ${THERMO_FREQ} model_devi.out
+pair_coeff      
+
+thermo_style    custom step temp pe ke etotal press vol lx ly lz xy xz yz
+thermo          ${THERMO_FREQ}
+dump            1 all custom ${DUMP_FREQ} traj/*.lammpstrj id type x y z
+
+velocity        all create ${TEMP} 424518
+fix             1 all npt temp ${TEMP} ${TEMP} ${TAU_T} iso ${PRES} ${PRES} ${TAU_P}
+
+timestep        0.002000
+run             ${NSTEPS}
diff --git a/tests/tools/run_report_test_output/iter.000000/01.model_devi/task.001.000007/input.lammps b/tests/tools/run_report_test_output/iter.000000/01.model_devi/task.001.000007/input.lammps
new file mode 100644
index 000000000..bd32fb144
--- /dev/null
+++ b/tests/tools/run_report_test_output/iter.000000/01.model_devi/task.001.000007/input.lammps
@@ -0,0 +1,31 @@
+variable        NSTEPS          equal 50
+variable        THERMO_FREQ     equal 10
+variable        DUMP_FREQ       equal 10
+variable        TEMP            equal 100.000000
+variable        PRES            equal 2.000000
+variable        TAU_T           equal 0.100000
+variable        TAU_P           equal 0.500000
+
+units           metal
+boundary        p p p
+atom_style      atomic
+
+neighbor        1.0 bin
+
+box          tilt large
+read_data       conf.lmp
+change_box   all triclinic
+mass            1 27.000000
+mass            2 24.000000
+pair_style      deepmd ../graph.003.pb ../graph.001.pb ../graph.002.pb ../graph.000.pb  ${THERMO_FREQ} model_devi.out
+pair_coeff      
+
+thermo_style    custom step temp pe ke etotal press vol lx ly lz xy xz yz
+thermo          ${THERMO_FREQ}
+dump            1 all custom ${DUMP_FREQ} traj/*.lammpstrj id type x y z
+
+velocity        all create ${TEMP} 136621
+fix             1 all npt temp ${TEMP} ${TEMP} ${TAU_T} iso ${PRES} ${PRES} ${TAU_P}
+
+timestep        0.002000
+run             ${NSTEPS}
diff --git a/tests/tools/run_report_test_output/iter.000000/01.model_devi/task.001.000008/input.lammps b/tests/tools/run_report_test_output/iter.000000/01.model_devi/task.001.000008/input.lammps
new file mode 100644
index 000000000..27462a413
--- /dev/null
+++ b/tests/tools/run_report_test_output/iter.000000/01.model_devi/task.001.000008/input.lammps
@@ -0,0 +1,31 @@
+variable        NSTEPS          equal 50
+variable        THERMO_FREQ     equal 10
+variable        DUMP_FREQ       equal 10
+variable        TEMP            equal 50.000000
+variable        PRES            equal 1.000000
+variable        TAU_T           equal 0.100000
+variable        TAU_P           equal 0.500000
+
+units           metal
+boundary        p p p
+atom_style      atomic
+
+neighbor        1.0 bin
+
+box          tilt large
+read_data       conf.lmp
+change_box   all triclinic
+mass            1 27.000000
+mass            2 24.000000
+pair_style      deepmd ../graph.003.pb ../graph.001.pb ../graph.002.pb ../graph.000.pb  ${THERMO_FREQ} model_devi.out
+pair_coeff      
+
+thermo_style    custom step temp pe ke etotal press vol lx ly lz xy xz yz
+thermo          ${THERMO_FREQ}
+dump            1 all custom ${DUMP_FREQ} traj/*.lammpstrj id type x y z
+
+velocity        all create ${TEMP} 312495
+fix             1 all npt temp ${TEMP} ${TEMP} ${TAU_T} iso ${PRES} ${PRES} ${TAU_P}
+
+timestep        0.002000
+run             ${NSTEPS}
diff --git a/tests/tools/run_report_test_output/iter.000000/01.model_devi/task.001.000009/input.lammps b/tests/tools/run_report_test_output/iter.000000/01.model_devi/task.001.000009/input.lammps
new file mode 100644
index 000000000..44467a3d8
--- /dev/null
+++ b/tests/tools/run_report_test_output/iter.000000/01.model_devi/task.001.000009/input.lammps
@@ -0,0 +1,31 @@
+variable        NSTEPS          equal 50
+variable        THERMO_FREQ     equal 10
+variable        DUMP_FREQ       equal 10
+variable        TEMP            equal 50.000000
+variable        PRES            equal 2.000000
+variable        TAU_T           equal 0.100000
+variable        TAU_P           equal 0.500000
+
+units           metal
+boundary        p p p
+atom_style      atomic
+
+neighbor        1.0 bin
+
+box          tilt large
+read_data       conf.lmp
+change_box   all triclinic
+mass            1 27.000000
+mass            2 24.000000
+pair_style      deepmd ../graph.003.pb ../graph.001.pb ../graph.002.pb ../graph.000.pb  ${THERMO_FREQ} model_devi.out
+pair_coeff      
+
+thermo_style    custom step temp pe ke etotal press vol lx ly lz xy xz yz
+thermo          ${THERMO_FREQ}
+dump            1 all custom ${DUMP_FREQ} traj/*.lammpstrj id type x y z
+
+velocity        all create ${TEMP} 590507
+fix             1 all npt temp ${TEMP} ${TEMP} ${TAU_T} iso ${PRES} ${PRES} ${TAU_P}
+
+timestep        0.002000
+run             ${NSTEPS}
diff --git a/tests/tools/run_report_test_output/iter.000000/01.model_devi/task.001.000010/input.lammps b/tests/tools/run_report_test_output/iter.000000/01.model_devi/task.001.000010/input.lammps
new file mode 100644
index 000000000..28e996e94
--- /dev/null
+++ b/tests/tools/run_report_test_output/iter.000000/01.model_devi/task.001.000010/input.lammps
@@ -0,0 +1,31 @@
+variable        NSTEPS          equal 50
+variable        THERMO_FREQ     equal 10
+variable        DUMP_FREQ       equal 10
+variable        TEMP            equal 100.000000
+variable        PRES            equal 1.000000
+variable        TAU_T           equal 0.100000
+variable        TAU_P           equal 0.500000
+
+units           metal
+boundary        p p p
+atom_style      atomic
+
+neighbor        1.0 bin
+
+box          tilt large
+read_data       conf.lmp
+change_box   all triclinic
+mass            1 27.000000
+mass            2 24.000000
+pair_style      deepmd ../graph.003.pb ../graph.001.pb ../graph.002.pb ../graph.000.pb  ${THERMO_FREQ} model_devi.out
+pair_coeff      
+
+thermo_style    custom step temp pe ke etotal press vol lx ly lz xy xz yz
+thermo          ${THERMO_FREQ}
+dump            1 all custom ${DUMP_FREQ} traj/*.lammpstrj id type x y z
+
+velocity        all create ${TEMP} 664121
+fix             1 all npt temp ${TEMP} ${TEMP} ${TAU_T} iso ${PRES} ${PRES} ${TAU_P}
+
+timestep        0.002000
+run             ${NSTEPS}
diff --git a/tests/tools/run_report_test_output/iter.000000/01.model_devi/task.001.000011/input.lammps b/tests/tools/run_report_test_output/iter.000000/01.model_devi/task.001.000011/input.lammps
new file mode 100644
index 000000000..3cb5397c8
--- /dev/null
+++ b/tests/tools/run_report_test_output/iter.000000/01.model_devi/task.001.000011/input.lammps
@@ -0,0 +1,31 @@
+variable        NSTEPS          equal 50
+variable        THERMO_FREQ     equal 10
+variable        DUMP_FREQ       equal 10
+variable        TEMP            equal 100.000000
+variable        PRES            equal 2.000000
+variable        TAU_T           equal 0.100000
+variable        TAU_P           equal 0.500000
+
+units           metal
+boundary        p p p
+atom_style      atomic
+
+neighbor        1.0 bin
+
+box          tilt large
+read_data       conf.lmp
+change_box   all triclinic
+mass            1 27.000000
+mass            2 24.000000
+pair_style      deepmd ../graph.003.pb ../graph.001.pb ../graph.002.pb ../graph.000.pb  ${THERMO_FREQ} model_devi.out
+pair_coeff      
+
+thermo_style    custom step temp pe ke etotal press vol lx ly lz xy xz yz
+thermo          ${THERMO_FREQ}
+dump            1 all custom ${DUMP_FREQ} traj/*.lammpstrj id type x y z
+
+velocity        all create ${TEMP} 810736
+fix             1 all npt temp ${TEMP} ${TEMP} ${TAU_T} iso ${PRES} ${PRES} ${TAU_P}
+
+timestep        0.002000
+run             ${NSTEPS}
diff --git a/tests/tools/run_report_test_output/iter.000000/01.model_devi/task.001.000012/input.lammps b/tests/tools/run_report_test_output/iter.000000/01.model_devi/task.001.000012/input.lammps
new file mode 100644
index 000000000..68d16e6e1
--- /dev/null
+++ b/tests/tools/run_report_test_output/iter.000000/01.model_devi/task.001.000012/input.lammps
@@ -0,0 +1,31 @@
+variable        NSTEPS          equal 50
+variable        THERMO_FREQ     equal 10
+variable        DUMP_FREQ       equal 10
+variable        TEMP            equal 50.000000
+variable        PRES            equal 1.000000
+variable        TAU_T           equal 0.100000
+variable        TAU_P           equal 0.500000
+
+units           metal
+boundary        p p p
+atom_style      atomic
+
+neighbor        1.0 bin
+
+box          tilt large
+read_data       conf.lmp
+change_box   all triclinic
+mass            1 27.000000
+mass            2 24.000000
+pair_style      deepmd ../graph.003.pb ../graph.001.pb ../graph.002.pb ../graph.000.pb  ${THERMO_FREQ} model_devi.out
+pair_coeff      
+
+thermo_style    custom step temp pe ke etotal press vol lx ly lz xy xz yz
+thermo          ${THERMO_FREQ}
+dump            1 all custom ${DUMP_FREQ} traj/*.lammpstrj id type x y z
+
+velocity        all create ${TEMP} 382423
+fix             1 all npt temp ${TEMP} ${TEMP} ${TAU_T} iso ${PRES} ${PRES} ${TAU_P}
+
+timestep        0.002000
+run             ${NSTEPS}
diff --git a/tests/tools/run_report_test_output/iter.000000/01.model_devi/task.001.000013/input.lammps b/tests/tools/run_report_test_output/iter.000000/01.model_devi/task.001.000013/input.lammps
new file mode 100644
index 000000000..f58d3b132
--- /dev/null
+++ b/tests/tools/run_report_test_output/iter.000000/01.model_devi/task.001.000013/input.lammps
@@ -0,0 +1,31 @@
+variable        NSTEPS          equal 50
+variable        THERMO_FREQ     equal 10
+variable        DUMP_FREQ       equal 10
+variable        TEMP            equal 50.000000
+variable        PRES            equal 2.000000
+variable        TAU_T           equal 0.100000
+variable        TAU_P           equal 0.500000
+
+units           metal
+boundary        p p p
+atom_style      atomic
+
+neighbor        1.0 bin
+
+box          tilt large
+read_data       conf.lmp
+change_box   all triclinic
+mass            1 27.000000
+mass            2 24.000000
+pair_style      deepmd ../graph.003.pb ../graph.001.pb ../graph.002.pb ../graph.000.pb  ${THERMO_FREQ} model_devi.out
+pair_coeff      
+
+thermo_style    custom step temp pe ke etotal press vol lx ly lz xy xz yz
+thermo          ${THERMO_FREQ}
+dump            1 all custom ${DUMP_FREQ} traj/*.lammpstrj id type x y z
+
+velocity        all create ${TEMP} 216872
+fix             1 all npt temp ${TEMP} ${TEMP} ${TAU_T} iso ${PRES} ${PRES} ${TAU_P}
+
+timestep        0.002000
+run             ${NSTEPS}
diff --git a/tests/tools/run_report_test_output/iter.000000/01.model_devi/task.001.000014/input.lammps b/tests/tools/run_report_test_output/iter.000000/01.model_devi/task.001.000014/input.lammps
new file mode 100644
index 000000000..138fc70d0
--- /dev/null
+++ b/tests/tools/run_report_test_output/iter.000000/01.model_devi/task.001.000014/input.lammps
@@ -0,0 +1,31 @@
+variable        NSTEPS          equal 50
+variable        THERMO_FREQ     equal 10
+variable        DUMP_FREQ       equal 10
+variable        TEMP            equal 100.000000
+variable        PRES            equal 1.000000
+variable        TAU_T           equal 0.100000
+variable        TAU_P           equal 0.500000
+
+units           metal
+boundary        p p p
+atom_style      atomic
+
+neighbor        1.0 bin
+
+box          tilt large
+read_data       conf.lmp
+change_box   all triclinic
+mass            1 27.000000
+mass            2 24.000000
+pair_style      deepmd ../graph.003.pb ../graph.001.pb ../graph.002.pb ../graph.000.pb  ${THERMO_FREQ} model_devi.out
+pair_coeff      
+
+thermo_style    custom step temp pe ke etotal press vol lx ly lz xy xz yz
+thermo          ${THERMO_FREQ}
+dump            1 all custom ${DUMP_FREQ} traj/*.lammpstrj id type x y z
+
+velocity        all create ${TEMP} 216100
+fix             1 all npt temp ${TEMP} ${TEMP} ${TAU_T} iso ${PRES} ${PRES} ${TAU_P}
+
+timestep        0.002000
+run             ${NSTEPS}
diff --git a/tests/tools/run_report_test_output/iter.000000/01.model_devi/task.001.000015/input.lammps b/tests/tools/run_report_test_output/iter.000000/01.model_devi/task.001.000015/input.lammps
new file mode 100644
index 000000000..a9d01bc15
--- /dev/null
+++ b/tests/tools/run_report_test_output/iter.000000/01.model_devi/task.001.000015/input.lammps
@@ -0,0 +1,31 @@
+variable        NSTEPS          equal 50
+variable        THERMO_FREQ     equal 10
+variable        DUMP_FREQ       equal 10
+variable        TEMP            equal 100.000000
+variable        PRES            equal 2.000000
+variable        TAU_T           equal 0.100000
+variable        TAU_P           equal 0.500000
+
+units           metal
+boundary        p p p
+atom_style      atomic
+
+neighbor        1.0 bin
+
+box          tilt large
+read_data       conf.lmp
+change_box   all triclinic
+mass            1 27.000000
+mass            2 24.000000
+pair_style      deepmd ../graph.003.pb ../graph.001.pb ../graph.002.pb ../graph.000.pb  ${THERMO_FREQ} model_devi.out
+pair_coeff      
+
+thermo_style    custom step temp pe ke etotal press vol lx ly lz xy xz yz
+thermo          ${THERMO_FREQ}
+dump            1 all custom ${DUMP_FREQ} traj/*.lammpstrj id type x y z
+
+velocity        all create ${TEMP} 379255
+fix             1 all npt temp ${TEMP} ${TEMP} ${TAU_T} iso ${PRES} ${PRES} ${TAU_P}
+
+timestep        0.002000
+run             ${NSTEPS}
diff --git a/tests/tools/run_report_test_output/iter.000000/01.model_devi/task.001.000016/input.lammps b/tests/tools/run_report_test_output/iter.000000/01.model_devi/task.001.000016/input.lammps
new file mode 100644
index 000000000..f179a813e
--- /dev/null
+++ b/tests/tools/run_report_test_output/iter.000000/01.model_devi/task.001.000016/input.lammps
@@ -0,0 +1,31 @@
+variable        NSTEPS          equal 50
+variable        THERMO_FREQ     equal 10
+variable        DUMP_FREQ       equal 10
+variable        TEMP            equal 50.000000
+variable        PRES            equal 1.000000
+variable        TAU_T           equal 0.100000
+variable        TAU_P           equal 0.500000
+
+units           metal
+boundary        p p p
+atom_style      atomic
+
+neighbor        1.0 bin
+
+box          tilt large
+read_data       conf.lmp
+change_box   all triclinic
+mass            1 27.000000
+mass            2 24.000000
+pair_style      deepmd ../graph.003.pb ../graph.001.pb ../graph.002.pb ../graph.000.pb  ${THERMO_FREQ} model_devi.out
+pair_coeff      
+
+thermo_style    custom step temp pe ke etotal press vol lx ly lz xy xz yz
+thermo          ${THERMO_FREQ}
+dump            1 all custom ${DUMP_FREQ} traj/*.lammpstrj id type x y z
+
+velocity        all create ${TEMP} 13909
+fix             1 all npt temp ${TEMP} ${TEMP} ${TAU_T} iso ${PRES} ${PRES} ${TAU_P}
+
+timestep        0.002000
+run             ${NSTEPS}
diff --git a/tests/tools/run_report_test_output/iter.000000/01.model_devi/task.001.000017/input.lammps b/tests/tools/run_report_test_output/iter.000000/01.model_devi/task.001.000017/input.lammps
new file mode 100644
index 000000000..3da736377
--- /dev/null
+++ b/tests/tools/run_report_test_output/iter.000000/01.model_devi/task.001.000017/input.lammps
@@ -0,0 +1,31 @@
+variable        NSTEPS          equal 50
+variable        THERMO_FREQ     equal 10
+variable        DUMP_FREQ       equal 10
+variable        TEMP            equal 50.000000
+variable        PRES            equal 2.000000
+variable        TAU_T           equal 0.100000
+variable        TAU_P           equal 0.500000
+
+units           metal
+boundary        p p p
+atom_style      atomic
+
+neighbor        1.0 bin
+
+box          tilt large
+read_data       conf.lmp
+change_box   all triclinic
+mass            1 27.000000
+mass            2 24.000000
+pair_style      deepmd ../graph.003.pb ../graph.001.pb ../graph.002.pb ../graph.000.pb  ${THERMO_FREQ} model_devi.out
+pair_coeff      
+
+thermo_style    custom step temp pe ke etotal press vol lx ly lz xy xz yz
+thermo          ${THERMO_FREQ}
+dump            1 all custom ${DUMP_FREQ} traj/*.lammpstrj id type x y z
+
+velocity        all create ${TEMP} 207854
+fix             1 all npt temp ${TEMP} ${TEMP} ${TAU_T} iso ${PRES} ${PRES} ${TAU_P}
+
+timestep        0.002000
+run             ${NSTEPS}
diff --git a/tests/tools/run_report_test_output/iter.000000/01.model_devi/task.001.000018/input.lammps b/tests/tools/run_report_test_output/iter.000000/01.model_devi/task.001.000018/input.lammps
new file mode 100644
index 000000000..ef139ef13
--- /dev/null
+++ b/tests/tools/run_report_test_output/iter.000000/01.model_devi/task.001.000018/input.lammps
@@ -0,0 +1,31 @@
+variable        NSTEPS          equal 50
+variable        THERMO_FREQ     equal 10
+variable        DUMP_FREQ       equal 10
+variable        TEMP            equal 100.000000
+variable        PRES            equal 1.000000
+variable        TAU_T           equal 0.100000
+variable        TAU_P           equal 0.500000
+
+units           metal
+boundary        p p p
+atom_style      atomic
+
+neighbor        1.0 bin
+
+box          tilt large
+read_data       conf.lmp
+change_box   all triclinic
+mass            1 27.000000
+mass            2 24.000000
+pair_style      deepmd ../graph.003.pb ../graph.001.pb ../graph.002.pb ../graph.000.pb  ${THERMO_FREQ} model_devi.out
+pair_coeff      
+
+thermo_style    custom step temp pe ke etotal press vol lx ly lz xy xz yz
+thermo          ${THERMO_FREQ}
+dump            1 all custom ${DUMP_FREQ} traj/*.lammpstrj id type x y z
+
+velocity        all create ${TEMP} 163957
+fix             1 all npt temp ${TEMP} ${TEMP} ${TAU_T} iso ${PRES} ${PRES} ${TAU_P}
+
+timestep        0.002000
+run             ${NSTEPS}
diff --git a/tests/tools/run_report_test_output/iter.000000/01.model_devi/task.001.000019/input.lammps b/tests/tools/run_report_test_output/iter.000000/01.model_devi/task.001.000019/input.lammps
new file mode 100644
index 000000000..d79b17d4e
--- /dev/null
+++ b/tests/tools/run_report_test_output/iter.000000/01.model_devi/task.001.000019/input.lammps
@@ -0,0 +1,31 @@
+variable        NSTEPS          equal 50
+variable        THERMO_FREQ     equal 10
+variable        DUMP_FREQ       equal 10
+variable        TEMP            equal 100.000000
+variable        PRES            equal 2.000000
+variable        TAU_T           equal 0.100000
+variable        TAU_P           equal 0.500000
+
+units           metal
+boundary        p p p
+atom_style      atomic
+
+neighbor        1.0 bin
+
+box          tilt large
+read_data       conf.lmp
+change_box   all triclinic
+mass            1 27.000000
+mass            2 24.000000
+pair_style      deepmd ../graph.003.pb ../graph.001.pb ../graph.002.pb ../graph.000.pb  ${THERMO_FREQ} model_devi.out
+pair_coeff      
+
+thermo_style    custom step temp pe ke etotal press vol lx ly lz xy xz yz
+thermo          ${THERMO_FREQ}
+dump            1 all custom ${DUMP_FREQ} traj/*.lammpstrj id type x y z
+
+velocity        all create ${TEMP} 435064
+fix             1 all npt temp ${TEMP} ${TEMP} ${TAU_T} iso ${PRES} ${PRES} ${TAU_P}
+
+timestep        0.002000
+run             ${NSTEPS}
diff --git a/tests/tools/run_report_test_output/iter.000000/02.fp/task.000.000000/conf.dump b/tests/tools/run_report_test_output/iter.000000/02.fp/task.000.000000/conf.dump
new file mode 120000
index 000000000..cd2517412
--- /dev/null
+++ b/tests/tools/run_report_test_output/iter.000000/02.fp/task.000.000000/conf.dump
@@ -0,0 +1 @@
+../../01.model_devi/task.000.000017/traj/20.lammpstrj
\ No newline at end of file
diff --git a/tests/tools/run_report_test_output/iter.000000/02.fp/task.000.000001/conf.dump b/tests/tools/run_report_test_output/iter.000000/02.fp/task.000.000001/conf.dump
new file mode 120000
index 000000000..d7bfc06f9
--- /dev/null
+++ b/tests/tools/run_report_test_output/iter.000000/02.fp/task.000.000001/conf.dump
@@ -0,0 +1 @@
+../../01.model_devi/task.000.000004/traj/40.lammpstrj
\ No newline at end of file
diff --git a/tests/tools/run_report_test_output/iter.000000/02.fp/task.000.000002/conf.dump b/tests/tools/run_report_test_output/iter.000000/02.fp/task.000.000002/conf.dump
new file mode 120000
index 000000000..c1ace91e3
--- /dev/null
+++ b/tests/tools/run_report_test_output/iter.000000/02.fp/task.000.000002/conf.dump
@@ -0,0 +1 @@
+../../01.model_devi/task.000.000016/traj/50.lammpstrj
\ No newline at end of file
diff --git a/tests/tools/run_report_test_output/iter.000000/02.fp/task.000.000003/conf.dump b/tests/tools/run_report_test_output/iter.000000/02.fp/task.000.000003/conf.dump
new file mode 120000
index 000000000..827ae12bd
--- /dev/null
+++ b/tests/tools/run_report_test_output/iter.000000/02.fp/task.000.000003/conf.dump
@@ -0,0 +1 @@
+../../01.model_devi/task.000.000006/traj/30.lammpstrj
\ No newline at end of file
diff --git a/tests/tools/run_report_test_output/iter.000000/02.fp/task.000.000004/conf.dump b/tests/tools/run_report_test_output/iter.000000/02.fp/task.000.000004/conf.dump
new file mode 120000
index 000000000..873f93196
--- /dev/null
+++ b/tests/tools/run_report_test_output/iter.000000/02.fp/task.000.000004/conf.dump
@@ -0,0 +1 @@
+../../01.model_devi/task.000.000012/traj/10.lammpstrj
\ No newline at end of file
diff --git a/tests/tools/run_report_test_output/iter.000000/02.fp/task.000.000005/conf.dump b/tests/tools/run_report_test_output/iter.000000/02.fp/task.000.000005/conf.dump
new file mode 120000
index 000000000..da0b0c8a4
--- /dev/null
+++ b/tests/tools/run_report_test_output/iter.000000/02.fp/task.000.000005/conf.dump
@@ -0,0 +1 @@
+../../01.model_devi/task.000.000019/traj/40.lammpstrj
\ No newline at end of file
diff --git a/tests/tools/run_report_test_output/iter.000000/02.fp/task.000.000006/conf.dump b/tests/tools/run_report_test_output/iter.000000/02.fp/task.000.000006/conf.dump
new file mode 120000
index 000000000..2c17c22e3
--- /dev/null
+++ b/tests/tools/run_report_test_output/iter.000000/02.fp/task.000.000006/conf.dump
@@ -0,0 +1 @@
+../../01.model_devi/task.000.000012/traj/30.lammpstrj
\ No newline at end of file
diff --git a/tests/tools/run_report_test_output/iter.000000/02.fp/task.000.000007/conf.dump b/tests/tools/run_report_test_output/iter.000000/02.fp/task.000.000007/conf.dump
new file mode 120000
index 000000000..bce18ca1a
--- /dev/null
+++ b/tests/tools/run_report_test_output/iter.000000/02.fp/task.000.000007/conf.dump
@@ -0,0 +1 @@
+../../01.model_devi/task.000.000014/traj/20.lammpstrj
\ No newline at end of file
diff --git a/tests/tools/run_report_test_output/iter.000000/02.fp/task.001.000000/conf.dump b/tests/tools/run_report_test_output/iter.000000/02.fp/task.001.000000/conf.dump
new file mode 120000
index 000000000..a201d8f23
--- /dev/null
+++ b/tests/tools/run_report_test_output/iter.000000/02.fp/task.001.000000/conf.dump
@@ -0,0 +1 @@
+../../01.model_devi/task.001.000005/traj/20.lammpstrj
\ No newline at end of file
diff --git a/tests/tools/run_report_test_output/iter.000000/02.fp/task.001.000001/conf.dump b/tests/tools/run_report_test_output/iter.000000/02.fp/task.001.000001/conf.dump
new file mode 120000
index 000000000..c68381e29
--- /dev/null
+++ b/tests/tools/run_report_test_output/iter.000000/02.fp/task.001.000001/conf.dump
@@ -0,0 +1 @@
+../../01.model_devi/task.001.000001/traj/50.lammpstrj
\ No newline at end of file
diff --git a/tests/tools/run_report_test_output/iter.000000/02.fp/task.001.000002/conf.dump b/tests/tools/run_report_test_output/iter.000000/02.fp/task.001.000002/conf.dump
new file mode 120000
index 000000000..b6a98bf8c
--- /dev/null
+++ b/tests/tools/run_report_test_output/iter.000000/02.fp/task.001.000002/conf.dump
@@ -0,0 +1 @@
+../../01.model_devi/task.001.000017/traj/10.lammpstrj
\ No newline at end of file
diff --git a/tests/tools/run_report_test_output/iter.000000/02.fp/task.001.000003/conf.dump b/tests/tools/run_report_test_output/iter.000000/02.fp/task.001.000003/conf.dump
new file mode 120000
index 000000000..10d8ccd66
--- /dev/null
+++ b/tests/tools/run_report_test_output/iter.000000/02.fp/task.001.000003/conf.dump
@@ -0,0 +1 @@
+../../01.model_devi/task.001.000010/traj/20.lammpstrj
\ No newline at end of file
diff --git a/tests/tools/run_report_test_output/iter.000000/02.fp/task.001.000004/conf.dump b/tests/tools/run_report_test_output/iter.000000/02.fp/task.001.000004/conf.dump
new file mode 120000
index 000000000..c916269b3
--- /dev/null
+++ b/tests/tools/run_report_test_output/iter.000000/02.fp/task.001.000004/conf.dump
@@ -0,0 +1 @@
+../../01.model_devi/task.001.000001/traj/40.lammpstrj
\ No newline at end of file
diff --git a/tests/tools/run_report_test_output/iter.000000/02.fp/task.001.000005/conf.dump b/tests/tools/run_report_test_output/iter.000000/02.fp/task.001.000005/conf.dump
new file mode 120000
index 000000000..32cd32d07
--- /dev/null
+++ b/tests/tools/run_report_test_output/iter.000000/02.fp/task.001.000005/conf.dump
@@ -0,0 +1 @@
+../../01.model_devi/task.001.000000/traj/30.lammpstrj
\ No newline at end of file
diff --git a/tests/tools/run_report_test_output/iter.000000/02.fp/task.001.000006/conf.dump b/tests/tools/run_report_test_output/iter.000000/02.fp/task.001.000006/conf.dump
new file mode 120000
index 000000000..d3bf7c777
--- /dev/null
+++ b/tests/tools/run_report_test_output/iter.000000/02.fp/task.001.000006/conf.dump
@@ -0,0 +1 @@
+../../01.model_devi/task.001.000012/traj/50.lammpstrj
\ No newline at end of file
diff --git a/tests/tools/run_report_test_output/iter.000000/02.fp/task.001.000007/conf.dump b/tests/tools/run_report_test_output/iter.000000/02.fp/task.001.000007/conf.dump
new file mode 120000
index 000000000..71b3526f0
--- /dev/null
+++ b/tests/tools/run_report_test_output/iter.000000/02.fp/task.001.000007/conf.dump
@@ -0,0 +1 @@
+../../01.model_devi/task.001.000010/traj/10.lammpstrj
\ No newline at end of file
diff --git a/tests/tools/run_report_test_output/param.json b/tests/tools/run_report_test_output/param.json
new file mode 100644
index 000000000..202232382
--- /dev/null
+++ b/tests/tools/run_report_test_output/param.json
@@ -0,0 +1,89 @@
+{
+    "type_map":		["Al", "Mg"],
+    "mass_map":		[27, 24],
+
+    "init_data_prefix":	"/home/wanghan/study/deep.md/data/almgop.20/init//",
+
+    "init_data_sys":	[
+	"al.fcc.01x01x01/02.md/sys-0004/deepmd",
+	"mg.fcc.01x01x01/02.md/sys-0004/deepmd"
+    ],
+    "init_batch_size":	[1,1],
+    "sys_configs":	[
+	["/home/wanghan/study/deep.md/data/almgop.20/init/al.fcc.02x02x02/01.scale_pert/sys-0032/scale-1.000/00000[0-4]/POSCAR"],
+	["/home/wanghan/study/deep.md/data/almgop.20/init/mg.fcc.02x02x02/01.scale_pert/sys-0032/scale-1.000/00000[0-4]/POSCAR"]
+    ],
+    "sys_batch_size":	[1,1],
+
+    "_comment":		" 00.train ",
+    "numb_models":	4,
+    "default_training_param" : {
+	"_comment": " model parameters",
+	"use_smooth":		true,
+	"sel_a":		[90, 90],
+	"rcut_smth":		2.00,
+	"rcut":			6.00,
+	"filter_neuron":	[10, 20, 40],
+	"filter_resnet_dt":	false,
+	"n_axis_neuron":	4,
+	"n_neuron":		[120, 120, 120],
+	"resnet_dt":		true,
+	"coord_norm":		true,
+	"type_fitting_net":	false,
+
+	"_comment": " traing controls",
+	"systems":		[],
+	"set_prefix":		"set",
+	"stop_batch":		1000,
+	"batch_size":		1,
+	"start_lr":		0.001,
+	"decay_steps":		2000,
+	"decay_rate":		0.95,
+	"seed":			0,
+
+	"start_pref_e":		0.02,
+	"limit_pref_e":		2,
+	"start_pref_f":		1000,
+	"limit_pref_f":		1,
+	"start_pref_v":		0.0,
+	"limit_pref_v":		0.0,
+
+	"_comment": " display and restart",
+	"_comment": " frequencies counted in batch",
+	"disp_file":		"lcurve.out",
+	"disp_freq":		1000,
+	"numb_test":		1,
+	"save_freq":		1000,
+	"save_ckpt":		"model.ckpt",
+	"load_ckpt":		"model.ckpt",
+	"disp_training":	true,
+	"time_training":	true,
+	"profiling":		false,
+	"profiling_file":	"timeline.json",
+
+	"_comment":		"that's all"
+    },
+
+    "_comment":		" 01.model_devi ",
+    "_comment": "model_devi_skip: the first x of the recorded frames",
+    "model_devi_dt":		0.002,
+    "model_devi_skip":		0,
+    "model_devi_f_trust_lo":	0.05,
+    "model_devi_f_trust_hi":	0.20,
+    "model_devi_e_trust_lo":	1e10,
+    "model_devi_e_trust_hi":	1e10,
+    "model_devi_clean_traj":	false,
+    "model_devi_jobs":	[
+	{ "_idx": 0, "ensemble": "npt", "nsteps": 50, "press": [1.0,2.0], "sys_idx": [0, 1], "temps": [50,100], "trj_freq": 10 }
+    ],
+    "_comment":		" 02.fp ",
+    "fp_style":		"vasp",
+    "shuffle_poscar":	false,
+    "fp_task_max":	8,
+    "fp_task_min":	2,
+    "fp_pp_path":	"/home/wanghan/study/deep.md/dpgen/almg/vasp",
+    "fp_pp_files":	["POTCAR.Al", "POTCAR.Mg"],
+    "fp_incar":         "/home/wanghan/study/deep.md/dpgen/almg/vasp/INCAR",
+    "_comment":		" that's all "
+}
+
diff --git a/tests/tools/test_run_report.py b/tests/tools/test_run_report.py
new file mode 100644
index 000000000..e31ac3a56
--- /dev/null
+++ b/tests/tools/test_run_report.py
@@ -0,0 +1,18 @@
+import os,sys,json
+import unittest
+
+test_dir = os.path.abspath(os.path.join(os.path.dirname(__file__)))
+sys.path.insert(0, os.path.join(test_dir, '..'))
+__package__ = 'tools'
+from .context import stat_sys
+
+class TestRunReport(unittest.TestCase):
+    def test_stat_sys (self):
+        folder = 'run_report_test_output'
+        sys, sys_count, sys_all = stat_sys(os.path.join(test_dir,folder), verbose = False, mute = True)
+        with open(os.path.join(test_dir, folder, 'param.json')) as fp:
+            jdata = json.load(fp)
+        self.assertEqual(sys, jdata['sys_configs'])
+        self.assertEqual(sys_count, [jdata['fp_task_max'], jdata['fp_task_max']])
+        ref_all = [[['npt', 50.0, 1.0, 4], ['npt', 50.0, 2.0, 1], ['npt', 100.0, 1.0, 2], ['npt', 100.0, 2.0, 1]], [['npt', 50.0, 1.0, 2], ['npt', 50.0, 2.0, 4], ['npt', 100.0, 1.0, 2]]]
+        self.assertEqual(sys_all, ref_all)