diff --git a/.github/workflows/release.yml b/.github/workflows/release.yml
index 714f75ee7..19f733d7c 100644
--- a/.github/workflows/release.yml
+++ b/.github/workflows/release.yml
@@ -32,3 +32,7 @@ jobs:
         repository: ${{ env.GITHUB_REPOSITORY }}
       env:
         GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }}
+  release-to-pypi:
+    uses: deepmodeling/workflows/.github/workflows/release-to-pypi.yml@main
+    secrets:
+      PYPI_PASSWORD: ${{ secrets.PYPI_PASSWORD }}
diff --git a/README.md b/README.md
index 897cd1cf0..c9bc9494b 100644
--- a/README.md
+++ b/README.md
@@ -189,6 +189,10 @@ If you want to specify a structure as starting point for `init_bulk`, you may se
 "from_poscar":	true,
 "from_poscar_path":	"....../C_mp-47_conventional.POSCAR",
 ```
+`init_bulk` support both VASP and ABACUS for first-principle calculation. You can choose the software by specifying the key `init_fp_style`. If `init_fp_style` is not specified, the default software will be VASP. 
+
+When using ABACUS for `init_fp_style`, the keys of the paths of `INPUT` files for relaxation and MD simulations are the same as `INCAR` for VASP, which are `relax_incar` and `md_incar` respectively. You have to additionally specify `relax_kspacing` and `md_kspacing` for k points spacing, and dpgen will automatically generate `KPT` files according to them. You may also use `relax_kpt` and `md_kpt` instead of them for the relative path for `KPT` files of relaxation and MD simulations. However, either `relax_kspacing` and `md_kspacing`, or `relax_kpt` and `md_kpt` is needed. If `from_poscar` is set to `false`, you have to specify `atom_masses` in the same order as `elements`.
+
 The following table gives explicit descriptions on keys in `PARAM`.
 
 The bold notation of key (such as **Elements**) means that it's a necessary key.
@@ -200,9 +204,9 @@ The bold notation of key (such as **Elements**) means that it's a necessary key.
 |  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.
 | from_poscar | Boolean | True | Deciding whether to use a given poscar as the beginning of relaxation. If it's true, keys (`cell_type`, `latt`) will be aborted. Otherwise, these two keys are **necessary**.
-| from_poscar_path | String | "....../C_mp-47_conventional.POSCAR" | Path of POSCAR. **Necessary** if `from_poscar` is true.
-| relax_incar | String | "....../INCAR" | Path of INCAR for relaxation in VASP. **Necessary** if `stages` include 1.
-| md_incar | String |  "....../INCAR" | Path of INCAR for MD in VASP. **Necessary** if `stages` include 3.|
+| from_poscar_path | String | "....../C_mp-47_conventional.POSCAR" | Path of POSCAR for VASP or STRU for ABACUS. **Necessary** if `from_poscar` is true.
+| relax_incar | String | "....../INCAR" | Path of INCAR for VASP or INPUT for ABACUS for relaxation in VASP. **Necessary** if `stages` include 1.
+| md_incar | String |  "....../INCAR" | Path of INCAR for VASP or INPUT for ABACUS for MD in VASP. **Necessary** if `stages` include 3.|
 | **scale** | List of float | [0.980, 1.000, 1.020] | Scales for transforming cells.
 | **skip_relax** | Boolean | False | If it's true, you may directly run stage 2 (pertub and scale) using an unrelaxed POSCAR.
 | **pert_numb** | Integer | 30 | Number of pertubations for each POSCAR.
@@ -211,6 +215,12 @@ The bold notation of key (such as **Elements**) means that it's a necessary key.
 | **md_nstep** | Integer | 10 | Steps of AIMD in stage 3. If it's not equal to settings via `NSW` in `md_incar`, DP-GEN will follow `NSW`.
 | **coll_ndata** | Integer | 5000 | Maximal number of collected data.
 | type_map | List | [ "Mg", "Al"] | The indices of elements in deepmd formats will be set in this order.
+| init_fp_style | String | "ABACUS" or "VASP" | First-principle software. If this key is abscent, the default value will be "VASP".
+| relax_kpt | String | "....../KPT" | Path of `KPT` file for relaxation in stage 1. Only useful if `init_fp_style` is "ABACUS".
+| relax_kspacing | Integer or List of 3 integers | 10 | kspacing parameter for relaxation in stage 1. Only useful if `init_fp_style` is "ABACUS".
+| md_kpt | String | "....../KPT" | Path of `KPT` file for MD simulations in stage 3. Only useful if `init_fp_style` is "ABACUS".
+| md_kspacing | Integer or List of 3 integers | 10 | kspacing parameter for MD simulations in stage 3. Only useful if `init_fp_style` is "ABACUS".
+| atom_masses | List of float | [24] | List of atomic masses of elements. The order should be the same as `Elements`. Only useful if `init_fp_style` is "ABACUS".
 
 ### Init_surf
 
diff --git a/doc/conf.py b/doc/conf.py
index 4bc4d16d6..f31e2b3eb 100644
--- a/doc/conf.py
+++ b/doc/conf.py
@@ -38,6 +38,7 @@
 # ]
 
 extensions = [
+    'deepmodeling_sphinx',
     "sphinx_rtd_theme",
     'myst_parser',
     'sphinx.ext.autosummary',
diff --git a/doc/requirements.txt b/doc/requirements.txt
index df6eb698d..e1b2ed852 100644
--- a/doc/requirements.txt
+++ b/doc/requirements.txt
@@ -3,3 +3,4 @@ recommonmark==0.7.1
 sphinx_rtd_theme==0.5.2
 sphinx_markdown_tables==0.0.15
 myst-parser==0.13.7
+deepmodeling_sphinx
diff --git a/dpgen/auto_test/EOS.py b/dpgen/auto_test/EOS.py
index 83a7482ab..4f332198b 100644
--- a/dpgen/auto_test/EOS.py
+++ b/dpgen/auto_test/EOS.py
@@ -169,8 +169,8 @@ def _compute_lower(self,
                 # vol = self.vol_start + ii * self.vol_step
                 vol = loadfn(os.path.join(all_tasks[ii], 'eos.json'))['volume']
                 task_result = loadfn(all_res[ii])
-                res_data[vol] = task_result['energies'][-1] / task_result['atom_numbs'].sum()
-                ptr_data += '%7.3f  %8.4f \n' % (vol, task_result['energies'][-1] / task_result['atom_numbs'].sum())
+                res_data[vol] = task_result['energies'][-1] / sum(task_result['atom_numbs'])
+                ptr_data += '%7.3f  %8.4f \n' % (vol, task_result['energies'][-1] / sum(task_result['atom_numbs']))
                 # res_data[vol] = all_res[ii]['energy'] / len(all_res[ii]['force'])
                 # ptr_data += '%7.3f  %8.4f \n' % (vol, all_res[ii]['energy'] / len(all_res[ii]['force']))
 
diff --git a/dpgen/auto_test/common_equi.py b/dpgen/auto_test/common_equi.py
index ce5df94e8..4be84b008 100644
--- a/dpgen/auto_test/common_equi.py
+++ b/dpgen/auto_test/common_equi.py
@@ -114,46 +114,6 @@ def make_equi(confs,
         inter.make_input_file(ii, 'relaxation', relax_param)
 
 
-def worker(work_path,
-           run_task,
-           forward_common_files,
-           forward_files,
-           backward_files,
-           mdata,
-           inter_type):
-    machine, resources, command, group_size = util.get_machine_info(mdata, inter_type)
-    disp = make_dispatcher(machine, resources, work_path, [run_task], group_size)
-    print("%s --> Runing... " % (work_path))
-
-    api_version = mdata.get('api_version', '0.9')
-    if LooseVersion(api_version) < LooseVersion('1.0'):
-        warnings.warn(f"the dpdispatcher will be updated to new version."
-                      f"And the interface may be changed. Please check the documents for more details")
-        disp.run_jobs(resources,
-                      command,
-                      work_path,
-                      [run_task],
-                      group_size,
-                      forward_common_files,
-                      forward_files,
-                      backward_files,
-                      outlog='outlog',
-                      errlog='errlog')
-    elif LooseVersion(api_version) >= LooseVersion('1.0'):
-        submission = make_submission(
-            mdata_machine=machine,
-            mdata_resources=resources,
-            commands=[command],
-            work_path=work_path,
-            run_tasks=run_task,
-            group_size=group_size,
-            forward_common_files=forward_common_files,
-            forward_files=forward_files,
-            backward_files=backward_files,
-            outlog='outlog',
-            errlog='errlog'
-        )
-        submission.run_submission()
 
 def run_equi(confs,
              inter_param,
@@ -166,18 +126,16 @@ def run_equi(confs,
     conf_dirs.sort()
 
     processes = len(conf_dirs)
-    pool = Pool(processes=processes)
-    print("Submit job via %d processes" % processes)
 
     # generate a list of task names like mp-xxx/relaxation/relax_task
     # ...
     work_path_list = []
     for ii in conf_dirs:
-        work_path_list.append(os.path.abspath(os.path.join(ii, 'relaxation')))
+        work_path_list.append(os.path.join(ii, 'relaxation'))
     all_task = []
     for ii in work_path_list:
         all_task.append(os.path.join(ii, 'relax_task'))
-
+    run_tasks = all_task
     inter_type = inter_param['type']
     # vasp
     if inter_type == "vasp":
@@ -186,7 +144,7 @@ def run_equi(confs,
         mdata = convert_mdata(mdata, ["model_devi"])
     else:
         raise RuntimeError("unknown task %s, something wrong" % inter_type)
-
+    
     # dispatch the tasks
     # POSCAR here is useless
     virtual_calculator = make_calculator(inter_param, "POSCAR")
@@ -194,33 +152,43 @@ def run_equi(confs,
     forward_common_files = virtual_calculator.forward_common_files()
     backward_files = virtual_calculator.backward_files()
     #    backward_files += logs
-    # ...
-    run_tasks = util.collect_task(all_task, inter_type)
-    if len(run_tasks) == 0:
-        return
-    else:
-        run_tasks = [os.path.basename(ii) for ii in all_task]
-        machine, resources, command, group_size = util.get_machine_info(mdata, inter_type)
-        print('%d tasks will be submited '%len(run_tasks))
-        multiple_ret = []
-        for ii in range(len(work_path_list)):
-            work_path = work_path_list[ii]
-
-            ret = pool.apply_async(worker, (work_path,
-                                            run_tasks[ii],
-                                            forward_common_files,
-                                            forward_files,
-                                            backward_files,
-                                            mdata,
-                                            inter_type,
-                                            ))
-            multiple_ret.append(ret)
-        pool.close()
-        pool.join()
-        for ii in range(len(multiple_ret)):
-            if not multiple_ret[ii].successful():
-                raise RuntimeError("Task %d is not successful! work_path: %s " % (ii, work_path_list[ii]))
-        print('finished')
+    machine, resources, command, group_size = util.get_machine_info(mdata, inter_type)
+    work_path = os.getcwd()
+    print("%s --> Runing... " % (work_path))
+
+    api_version = mdata.get('api_version', '0.9')
+    if LooseVersion(api_version) < LooseVersion('1.0'):
+        warnings.warn(f"the dpdispatcher will be updated to new version."
+                      f"And the interface may be changed. Please check the documents for more details")
+        disp = make_dispatcher(machine, resources, work_path, run_tasks, group_size)
+        disp.run_jobs(resources,
+                      command,
+                      work_path,
+                      run_tasks,
+                      group_size,
+                      forward_common_files,
+                      forward_files,
+                      backward_files,
+                      outlog='outlog',
+                      errlog='errlog')
+    elif LooseVersion(api_version) >= LooseVersion('1.0'):
+    
+        submission = make_submission(
+            mdata_machine=machine,
+            mdata_resources=resources,
+            commands=[command],
+            work_path=work_path,
+            run_tasks=run_tasks,
+            group_size=group_size,
+            forward_common_files=forward_common_files,
+            forward_files=forward_files,
+            backward_files=backward_files,
+            outlog='outlog',
+            errlog='errlog'
+        )
+        submission.run_submission()
+    
+    
 
 def post_equi(confs, inter_param):
     # find all POSCARs and their name like mp-xxx
diff --git a/dpgen/auto_test/common_prop.py b/dpgen/auto_test/common_prop.py
index bda655cf3..6bc7d9241 100644
--- a/dpgen/auto_test/common_prop.py
+++ b/dpgen/auto_test/common_prop.py
@@ -173,6 +173,7 @@ def run_property(confs,
     pool.join()
     for ii in range(len(multiple_ret)):
         if not multiple_ret[ii].successful():
+            print("ERROR:", multiple_ret[ii].get())
             raise RuntimeError("Job %d is not successful!" % ii)
     print('%d jobs are finished' % len(multiple_ret))
 
@@ -186,11 +187,11 @@ def worker(work_path,
            inter_type):
     run_tasks = [os.path.basename(ii) for ii in all_task]
     machine, resources, command, group_size = util.get_machine_info(mdata, inter_type)
-    disp = make_dispatcher(machine, resources, work_path, run_tasks, group_size)
     api_version = mdata.get('api_version', '0.9')
     if LooseVersion(api_version) < LooseVersion('1.0'):
         warnings.warn(f"the dpdispatcher will be updated to new version."
             f"And the interface may be changed. Please check the documents for more details")
+        disp = make_dispatcher(machine, resources, work_path, run_tasks, group_size)
         disp.run_jobs(resources,
                   command,
                   work_path,
diff --git a/dpgen/auto_test/lib/lammps.py b/dpgen/auto_test/lib/lammps.py
index 9b2820ffa..a1c225e95 100644
--- a/dpgen/auto_test/lib/lammps.py
+++ b/dpgen/auto_test/lib/lammps.py
@@ -241,6 +241,8 @@ def make_lammps_equi(conf, type_map, interaction, param,
         ret += "fix             1 all box/relax iso 0.0 \n"
         ret += "minimize        %e %e %d %d\n" % (etol, ftol, maxiter, maxeval)
         ret += "fix             1 all box/relax aniso 0.0 \n"
+        ret += "minimize        %e %e %d %d\n" % (etol, ftol, maxiter, maxeval)
+        ret += "fix             1 all box/relax tri 0.0 \n"
     ret += "minimize        %e %e %d %d\n" % (etol, ftol, maxiter, maxeval)
     ret += "variable        N equal count(all)\n"
     ret += "variable        V equal vol\n"
diff --git a/dpgen/data/gen.py b/dpgen/data/gen.py
index 842752b88..b14034c1d 100644
--- a/dpgen/data/gen.py
+++ b/dpgen/data/gen.py
@@ -23,6 +23,8 @@
 from distutils.version import LooseVersion
 from dpgen.generator.lib.vasp import incar_upper
 from dpgen.generator.lib.utils import symlink_user_forward_files
+from dpgen.generator.lib.abacus_scf import get_abacus_input_parameters, get_abacus_STRU, make_supercell_abacus, make_abacus_scf_stru\
+    , make_kspacing_kpoints_stru, make_abacus_scf_kpt
 from pymatgen.core import Structure
 from pymatgen.io.vasp import Incar
 from dpgen.remote.decide_machine import  convert_mdata
@@ -127,6 +129,23 @@ def poscar_ele(poscar_in, poscar_out, eles, natoms) :
     with open(poscar_out, 'w') as fout :
         fout.write("".join(lines))
 
+def stru_ele(supercell_stru, stru_out, eles, natoms, jdata, path_work):
+    supercell_stru["types"] = []
+    supercell_stru["atom_numbs"] = list(natoms)
+    for iele in range(len(natoms)):
+        for iatom in range(natoms[iele]):
+            supercell_stru["types"].append(iele)
+    pp_file_names = [os.path.basename(a) for a in jdata['potcars']]
+    supercell_stru["atom_masses"] = jdata["atom_masses"]
+    supercell_stru["atom_names"] = eles
+    stru_text = make_abacus_scf_stru(supercell_stru, pp_file_names)
+    with open(stru_out, "w") as f:
+        f.write(stru_text)
+    absolute_pp_file_path = [os.path.abspath(a) for a in jdata["potcars"]]
+    for ipp, pp_file in enumerate(absolute_pp_file_path):
+        os.symlink(pp_file, os.path.join(path_work, pp_file_names[ipp]))
+
+
 def poscar_natoms(lines) :
     numb_atoms = 0
     for ii in lines[6].split() :
@@ -145,6 +164,17 @@ def poscar_shuffle(poscar_in, poscar_out) :
     with open(poscar_out, 'w') as fout:
         fout.write("".join(out_lines))
 
+def shuffle_stru_data(supercell_stru):
+    atom_numb = sum(supercell_stru["atom_numbs"])
+    assert(np.shape(supercell_stru["coords"]) == (atom_numb, 3))
+    new_coord = np.zeros([atom_numb, 3])
+    order = np.arange(0, atom_numb)
+    np.random.shuffle(order)
+    for idx in range(atom_numb):
+        new_coord[idx] = supercell_stru["coords"][order[idx]]
+    supercell_stru['coords'] = new_coord
+    return supercell_stru
+
 def poscar_scale_direct (str_in, scale) :
     lines = str_in.copy()
     numb_atoms = poscar_natoms(lines)
@@ -182,6 +212,16 @@ def poscar_scale (poscar_in, poscar_out, scale) :
     with open(poscar_out, 'w') as fout:
         fout.write("".join(lines))
 
+def poscar_scale_abacus(poscar_in, poscar_out, scale, jdata):
+    stru = get_abacus_STRU(poscar_in, n_ele=len(jdata["elements"]))
+    stru["cells"] *= scale
+    stru["coords"] *= scale
+    pp_files = [os.path.basename(a) for a in jdata['potcars']]
+    ret = make_abacus_scf_stru(stru, pp_files)
+    with open(poscar_out, "w") as fp:
+        fp.write(ret)
+    
+
 def make_unit_cell (jdata) :
     latt = jdata['latt']
     out_dir = jdata['out_dir']
@@ -197,6 +237,24 @@ def make_unit_cell (jdata) :
         fp.write (cell_type.poscar_unit(latt))
     os.chdir(cwd)        
 
+def make_unit_cell_ABACUS (jdata) :
+    latt = jdata['latt']
+    out_dir = jdata['out_dir']
+    path_uc = os.path.join(out_dir, global_dirname_02)
+    cell_type = class_cell_type(jdata)
+    cwd = os.getcwd()    
+    path_work = create_path(path_uc)
+    os.chdir(path_work)
+    with open('POSCAR.unit', 'w') as fp:
+        fp.write (cell_type.poscar_unit(latt))
+    stru_data = dpdata.System("POSCAR.unit", fmt = 'vasp/poscar').data
+    os.chdir(cwd) 
+    stru_data['coords'] = np.squeeze(stru_data['coords'])
+    stru_data['cells'] = np.squeeze(stru_data['cells'])
+    del stru_data["atom_names"]
+    return stru_data
+      
+
 def make_super_cell (jdata) :
     out_dir = jdata['out_dir']
     super_cell = jdata['super_cell']
@@ -216,6 +274,28 @@ def make_super_cell (jdata) :
     from_struct.make_supercell(super_cell)
     from_struct.to('poscar',to_file)
 
+def make_super_cell_ABACUS (jdata, stru_data) :
+    out_dir = jdata['out_dir']
+    super_cell = jdata['super_cell']
+    path_uc = os.path.join(out_dir, global_dirname_02)
+    path_sc = os.path.join(out_dir, global_dirname_02)
+    assert(os.path.isdir(path_uc)), "path %s should exists" % path_uc
+    assert(os.path.isdir(path_sc)), "path %s should exists" % path_sc
+
+    # for ii in scale :
+    #from_path = path_uc
+    #from_file = os.path.join(from_path, 'POSCAR.unit')
+    #to_path = path_sc
+    #to_file = os.path.join(to_path, 'POSCAR')
+
+    #minor bug for element symbol behind the coordinates
+    #from_struct=Structure.from_file(from_file)
+    #from_struct.make_supercell(super_cell)
+    #from_struct.to('poscar',to_file)
+    supercell_stru = make_supercell_abacus(stru_data, super_cell)
+    return supercell_stru
+
+
 def make_super_cell_poscar(jdata) :
     out_dir = jdata['out_dir']
     super_cell = jdata['super_cell']
@@ -255,6 +335,53 @@ def make_super_cell_poscar(jdata) :
         pass
     os.chdir(cwd)
 
+def make_super_cell_STRU(jdata) :
+    out_dir = jdata['out_dir']
+    super_cell = jdata['super_cell']
+    path_sc = os.path.join(out_dir, global_dirname_02)    
+    create_path(path_sc)
+    from_poscar_path = jdata['from_poscar_path']
+    assert(os.path.isfile(from_poscar_path)), "file %s should exists" % from_poscar_path
+
+    from_file = os.path.join(path_sc, 'STRU.copied')
+    shutil.copy2(from_poscar_path, from_file)
+    to_path = path_sc
+    to_file = os.path.join(to_path, 'STRU')
+
+    from_struct=get_abacus_STRU(from_file, n_ele=len(jdata["elements"]))
+    from_struct = make_supercell_abacus(from_struct, super_cell)
+    pp_file_names = [os.path.basename(a) for a in jdata['potcars']]
+    stru_text = make_abacus_scf_stru(from_struct, pp_file_names)
+    with open(to_file, "w") as fp:
+        fp.write(stru_text) 
+    # if kspacing is specified in json file, use kspacing to generate KPT (rather than directly using specified KPT).
+    if 'relax_kspacing' in jdata:
+        kpoints = make_kspacing_kpoints_stru(from_struct, jdata['relax_kspacing'])
+        kpt_text = make_abacus_scf_kpt({"k_points": kpoints})
+        with open(os.path.join(to_path, 'KPT'), "w") as fp:
+            fp.write(kpt_text)
+    # make system dir (copy)
+    natoms_list = from_struct['atom_numbs']
+    dlog.info(natoms_list)
+    comb_name = "sys-"
+    for idx,ii in enumerate(natoms_list) :
+        comb_name += "%04d" % ii
+        if idx != len(natoms_list)-1 :
+            comb_name += "-"
+    path_work = os.path.join(path_sc, comb_name)
+    create_path(path_work)
+    cwd = os.getcwd()
+    absolute_pp_file_path = [os.path.abspath(a) for a in jdata['potcars']]
+    to_file = os.path.abspath(to_file)
+    os.chdir(path_work)
+    try:
+        os.symlink(os.path.relpath(to_file), 'STRU')
+        for ipp, pp_file in enumerate(absolute_pp_file_path):
+            os.symlink(pp_file, pp_file_names[ipp]) # create pseudo-potential files
+    except FileExistsError:
+        pass
+    os.chdir(cwd)
+
 def make_combines (dim, natoms) :
     if dim == 1 :
         return [[natoms]]
@@ -299,6 +426,40 @@ def place_element (jdata) :
         poscar_ele(pos_in, pos_out, elements, ii)
         poscar_shuffle(pos_out, pos_out)
 
+def place_element_ABACUS(jdata, supercell_stru):
+    out_dir = jdata['out_dir']
+    super_cell = jdata['super_cell']
+    cell_type = class_cell_type(jdata)
+    natoms = sum(supercell_stru['atom_numbs'])
+    elements = jdata['elements']
+    #path_sc = os.path.join(out_dir, global_dirname_02)
+    path_pe = os.path.join(out_dir, global_dirname_02)    
+    combines = np.array(make_combines(len(elements), natoms), dtype = int)
+    # if kspacing is specified in json file, use kspacing to generate KPT (rather than directly using specified KPT).
+    if 'relax_kspacing' in jdata:
+        kpoints = make_kspacing_kpoints_stru(supercell_stru)
+        kpt_text = make_abacus_scf_kpt({"k_points": kpoints})
+        with open(os.path.join(path_pe, 'KPT')) as fp:
+            fp.write(kpt_text)
+    assert(os.path.isdir(path_pe))
+    cwd = os.getcwd()
+    for ii in combines :
+        if any(ii == 0) :
+            continue
+        comb_name = "sys-"
+        for idx,jj in enumerate(ii) :            
+            comb_name += "%04d" % jj
+            if idx != len(ii)-1 :
+                comb_name += "-"
+        #path_pos_in = path_sc
+        path_work = os.path.join(path_pe, comb_name)
+        create_path(path_work)
+        #pos_in = os.path.join(path_pos_in, 'POSCAR')
+        pos_out = os.path.join(path_work, 'STRU')
+        supercell_stru = shuffle_stru_data(supercell_stru)
+        stru_ele(supercell_stru, pos_out, elements, ii, jdata, path_work)
+        
+
 def make_vasp_relax (jdata, mdata) :
     out_dir = jdata['out_dir']
     potcars = jdata['potcars']
@@ -347,6 +508,45 @@ def make_vasp_relax (jdata, mdata) :
                                work_path=os.path.join(os.path.basename(out_dir),global_dirname_02),
                                task_format= {"fp" : "sys-*"})
 
+def make_abacus_relax (jdata, mdata) :
+    out_dir = jdata['out_dir']
+    cwd = os.getcwd()
+    work_dir = os.path.join(out_dir, global_dirname_02)
+    assert (os.path.isdir(work_dir))
+    work_dir = os.path.abspath(work_dir)
+
+    if os.path.isfile(os.path.join(work_dir, 'INPUT' )) :
+        os.remove(os.path.join(work_dir, 'INPUT' ))
+    shutil.copy2( jdata['relax_incar'], 
+                 os.path.join(work_dir, 'INPUT'))
+    
+    if 'relax_kspacing' not in jdata:
+        if os.path.isfile(os.path.join(work_dir, 'KPT' )) :
+            os.remove(os.path.join(work_dir, 'KPT' ))
+        assert('relax_kpt' in jdata)
+        #print(jdata['relax_kpt'])
+        jdata['relax_kpt'] = os.path.relpath(jdata['relax_kpt'])
+        shutil.copy2( jdata['relax_kpt'], 
+                    os.path.join(work_dir, 'KPT'))
+
+    os.chdir(work_dir)
+    
+    sys_list = glob.glob('sys-*')
+    for ss in sys_list:
+        os.chdir(ss)
+        ln_src = os.path.relpath(os.path.join(work_dir,'INPUT'))
+        kpt_src = os.path.relpath(os.path.join(work_dir,'KPT'))
+        try:
+           os.symlink(ln_src, 'INPUT')
+           os.symlink(kpt_src, 'KPT')
+        except FileExistsError:
+           pass
+        os.chdir(work_dir)
+    os.chdir(cwd)
+    symlink_user_forward_files(mdata=mdata, task_type="fp",
+                               work_path=os.path.join(os.path.basename(out_dir),global_dirname_02),
+                               task_format= {"fp" : "sys-*"})
+
 def make_scale(jdata):
     out_dir = jdata['out_dir']
     scale = jdata['scale']    
@@ -379,14 +579,51 @@ def make_scale(jdata):
             os.chdir(scale_path) 
             poscar_scale(pos_src, 'POSCAR', jj)
             os.chdir(cwd)
-    
+
+def make_scale_ABACUS(jdata):
+    out_dir = jdata['out_dir']
+    scale = jdata['scale']    
+    skip_relax = jdata['skip_relax']    
+
+    cwd = os.getcwd()
+    init_path = os.path.join(out_dir, global_dirname_02)
+    init_path = os.path.abspath(init_path)
+    work_path = os.path.join(out_dir, global_dirname_03)
+    os.chdir(init_path)
+    init_sys = glob.glob("sys-*")
+    init_sys.sort()
+    os.chdir(cwd)
+
+    create_path(work_path)
+    for ii in init_sys :
+        for jj in scale :
+            if skip_relax :
+                pos_src = os.path.join(os.path.join(init_path, ii), 'STRU')
+                assert(os.path.isfile(pos_src))
+            else :
+                try:
+                    pos_src = os.path.join(os.path.join(init_path, ii), 'OUT.ABACUS/STRU_ION_D')
+                    assert(os.path.isfile(pos_src))
+                except:
+                    raise RuntimeError("not file %s, vasp relaxation should be run before scale poscar")
+            scale_path = os.path.join(work_path, ii)
+            scale_path = os.path.join(scale_path, "scale-%.3f" % jj)
+            create_path(scale_path)
+            os.chdir(scale_path) 
+            poscar_scale_abacus(pos_src, 'STRU', jj, jdata)
+            os.chdir(cwd)
+
+
 
 def pert_scaled(jdata) :
+    if "init_fp_style" not in jdata:
+        jdata["init_fp_style"] = "VASP"
     out_dir = jdata['out_dir']
     scale = jdata['scale']    
     pert_box = jdata['pert_box']
     pert_atom = jdata['pert_atom']
     pert_numb = jdata['pert_numb']
+    pp_file = [os.path.basename(a) for a in jdata['potcars']]
     from_poscar = False 
     if 'from_poscar' in jdata :
         from_poscar = jdata['from_poscar']
@@ -402,7 +639,12 @@ def pert_scaled(jdata) :
     pert_cmd = os.path.dirname(__file__)
     pert_cmd = os.path.join(pert_cmd, 'tools')
     pert_cmd = os.path.join(pert_cmd, 'create_random_disturb.py')
-    pert_cmd = 'python3 ' + pert_cmd + ' -etmax %f -ofmt vasp POSCAR %d %f > /dev/null' %(pert_box, pert_numb, pert_atom)
+    fp_style = "vasp"
+    poscar_name = "POSCAR"
+    if jdata['init_fp_style'] == "ABACUS":
+        fp_style = "abacus"
+        poscar_name = "STRU"
+    pert_cmd = 'python3 ' + pert_cmd + ' -etmax %f -ofmt %s %s %d %f > /dev/null' %(pert_box, fp_style, poscar_name, pert_numb, pert_atom)
     for ii in sys_pe :
         for jj in scale :
             path_work = path_sp
@@ -412,22 +654,46 @@ def pert_scaled(jdata) :
             os.chdir(path_work)
             sp.check_call(pert_cmd, shell = True)
             for kk in range(pert_numb) :
-                pos_in = 'POSCAR%d.vasp' % (kk+1)
+                if fp_style == "vasp":
+                    pos_in = 'POSCAR%d.vasp' % (kk+1)
+                elif fp_style == "abacus":
+                    pos_in = 'STRU%d.abacus' % (kk+1)
                 dir_out = '%06d' % (kk+1)
                 create_path(dir_out)
-                pos_out = os.path.join(dir_out, 'POSCAR')
+                if fp_style == "vasp":
+                    pos_out = os.path.join(dir_out, 'POSCAR')
+                elif fp_style == "abacus":
+                    pos_out = os.path.join(dir_out, 'STRU')
                 if not from_poscar:
-                    poscar_shuffle(pos_in, pos_out)
+                    if fp_style == "vasp":
+                        poscar_shuffle(pos_in, pos_out)
+                    elif fp_style == "abacus":
+                        stru_in = get_abacus_STRU(pos_in)
+                        stru_out = shuffle_stru_data(stru_in)
+                        with open(pos_out, "w") as fp:
+                            fp.write(make_abacus_scf_stru(stru_out, pp_file))
                 else :
                     shutil.copy2(pos_in, pos_out)
                 os.remove(pos_in)
             kk = -1
-            pos_in = 'POSCAR'
+            if fp_style == "vasp":
+                pos_in = 'POSCAR'
+            elif fp_style == "abacus":
+                pos_in = 'STRU'
             dir_out = '%06d' % (kk+1)
             create_path(dir_out)
-            pos_out = os.path.join(dir_out, 'POSCAR')
+            if fp_style == "vasp":
+                pos_out = os.path.join(dir_out, 'POSCAR')
+            elif fp_style == "abacus":
+                pos_out = os.path.join(dir_out, 'STRU')
             if not from_poscar:
-                poscar_shuffle(pos_in, pos_out)
+                if fp_style == "vasp":
+                    poscar_shuffle(pos_in, pos_out)
+                elif fp_style == "abacus":
+                    stru_in = get_abacus_STRU(pos_in)
+                    stru_out = shuffle_stru_data(stru_in)
+                    with open(pos_out, "w") as fp:
+                        fp.write(make_abacus_scf_stru(stru_out, pp_file))
             else :
                 shutil.copy2(pos_in, pos_out)
             os.chdir(cwd)
@@ -500,7 +766,78 @@ def make_vasp_md(jdata, mdata) :
     symlink_user_forward_files(mdata=mdata, task_type="fp",
                                work_path=os.path.join(os.path.basename(out_dir),global_dirname_04),
                                task_format= {"fp" :"sys-*/scale*/00*"})
-                            
+
+def make_abacus_md(jdata, mdata) :
+    out_dir = jdata['out_dir']
+    potcars = jdata['potcars']
+    scale = jdata['scale']   
+    pert_numb = jdata['pert_numb'] 
+    md_nstep = jdata['md_nstep']
+
+    cwd = os.getcwd()
+    path_ps = os.path.join(out_dir, global_dirname_03)
+    path_ps = os.path.abspath(path_ps)
+    assert(os.path.isdir(path_ps))
+    os.chdir(path_ps)
+    sys_ps = glob.glob('sys-*')
+    sys_ps.sort()
+    os.chdir(cwd) 
+    path_md = os.path.join(out_dir, global_dirname_04)
+    path_md = os.path.abspath(path_md)
+    create_path(path_md)
+    shutil.copy2(jdata['md_incar'], 
+                 os.path.join(path_md, 'INPUT'))
+    if 'md_kpt' in jdata:
+        shutil.copy2(jdata['md_kpt'], 
+                     os.path.join(path_md, 'KPT'))
+    for pp_file in jdata['potcars']:
+        shutil.copy2(pp_file, 
+                 os.path.join(path_md, os.path.basename(pp_file)))
+    os.chdir(path_md)
+    os.chdir(cwd)
+    
+    
+
+    for ii in sys_ps :
+        for jj in scale :
+            for kk in range(pert_numb+1) :
+                path_work = path_md
+                path_work = os.path.join(path_work, ii)
+                path_work = os.path.join(path_work, "scale-%.3f" % jj)
+                path_work = os.path.join(path_work, "%06d" % kk)
+                create_path(path_work)
+                os.chdir(path_work)                
+                path_pos = path_ps
+                path_pos = os.path.join(path_pos, ii)
+                path_pos = os.path.join(path_pos, "scale-%.3f" % jj)
+                path_pos = os.path.join(path_pos, "%06d" % kk)
+                init_pos = os.path.join(path_pos, 'STRU')
+                if "md_kspacing" in jdata:
+                    init_stru = get_abacus_STRU(init_pos)
+                    kpoints = make_kspacing_kpoints_stru(init_stru, jdata['md_kspacing'])
+                    kpt_text = make_abacus_scf_kpt({"k_points": kpoints})
+                    with open(os.path.join(path_md, 'KPT'), "w") as fp:
+                        fp.write(kpt_text)
+                shutil.copy2 (init_pos, 'STRU')
+                file_incar = os.path.join(path_md, 'INPUT')
+                file_kpt = os.path.join(path_md, 'KPT')
+                try:
+                    os.symlink(os.path.relpath(file_incar), 'INPUT')
+                    os.symlink(os.path.relpath(file_kpt), 'KPT')
+                except FileExistsError:
+                    pass
+                try:
+                    for pp_file in [os.path.basename(a) for a in jdata['potcars']]:
+                        os.symlink(os.path.relpath(os.path.join(path_md, pp_file)), pp_file)
+                except FileExistsError:
+                    pass
+                 
+                os.chdir(cwd)
+                
+    symlink_user_forward_files(mdata=mdata, task_type="fp",
+                               work_path=os.path.join(os.path.basename(out_dir),global_dirname_04),
+                               task_format= {"fp" :"sys-*/scale*/00*"})
+                               
 
 def coll_vasp_md(jdata) :
     out_dir = jdata['out_dir']
@@ -638,6 +975,127 @@ def run_vasp_relax(jdata, mdata):
             errlog = 'fp.log')
         submission.run_submission()
 
+def coll_abacus_md(jdata) :
+    out_dir = jdata['out_dir']
+    md_nstep = jdata['md_nstep']
+    scale = jdata['scale']    
+    pert_numb = jdata['pert_numb']
+    coll_ndata = jdata['coll_ndata']
+
+    cwd = os.getcwd()
+    path_md = os.path.join(out_dir, global_dirname_04)
+    path_md = os.path.abspath(path_md)
+    assert(os.path.isdir(path_md)), "md path should exists"
+    os.chdir(path_md)
+    sys_md = glob.glob('sys-*')
+    sys_md.sort()
+
+    for ii in sys_md :
+        os.chdir(ii)
+        # convert outcars
+        valid_outcars = []
+        for jj in scale :
+            for kk in range(pert_numb+1) :
+                path_work = os.path.join("scale-%.3f" % jj, "%06d" % kk)
+                print("path_work = %s" %path_work)
+                #outcar = os.path.join(path_work, 'OUT.ABACUS/')
+                outcar = path_work
+                #dlog.info("OUTCAR",outcar)
+                if os.path.exists(os.path.join(outcar, "OUT.ABACUS/running_md.log")) :
+                    with open(os.path.join(outcar, "OUT.ABACUS/running_md.log")) as fp:
+                        if "!FINAL_ETOT_IS" in fp.read():
+                            valid_outcars.append(outcar)
+                            print(outcar)
+                        else:
+                            dlog.info("WARNING : file %s does not have !FINAL_ETOT_IS note. MD simulation is not completed normally."%os.path.join(outcar, "OUT.ABACUS/running_md.log")) 
+                else:
+                        dlog.info("WARNING : in directory %s NO running_md.log file found."%(os.getcwd()))
+        arg_cvt = " "
+        if len(valid_outcars) == 0:
+            raise RuntimeError("MD dir: %s: find no valid OUT.ABACUS in sys %s, "
+                               "check if your abacus md simulation is correctly done." 
+                               % (path_md, ii)) 
+
+        flag=True
+        if ("type_map" in jdata) and isinstance(jdata["type_map"], list):
+            type_map = jdata["type_map"]
+        else:
+            type_map = None 
+        for oo in valid_outcars :
+            if flag:
+                _sys = dpdata.LabeledSystem(oo, type_map= type_map, fmt='abacus/md')
+                if len(_sys)>0:
+                   all_sys=_sys
+                   flag=False
+                else:
+                   pass
+            else:
+                _sys = dpdata.LabeledSystem(oo, type_map= type_map, fmt='abacus/md')
+                if len(_sys)>0:
+                   all_sys.append(_sys)
+        # create deepmd data
+        if all_sys.get_nframes() >= coll_ndata :
+            all_sys = all_sys.sub_system(np.arange(coll_ndata))
+        print(all_sys.get_nframes())
+        all_sys.to_deepmd_raw('deepmd')
+        all_sys.to_deepmd_npy('deepmd', set_size = all_sys.get_nframes())
+        os.chdir(path_md)
+    os.chdir(cwd)
+
+def run_abacus_relax(jdata, mdata):
+    fp_command = mdata['fp_command']
+    fp_group_size = mdata['fp_group_size']
+    fp_resources = mdata['fp_resources']
+    #machine_type = mdata['fp_machine']['machine_type']
+    work_dir = os.path.join(jdata['out_dir'], global_dirname_02)
+    pp_files = [os.path.basename(a) for a in jdata["potcars"]]
+    forward_files = ["STRU", "INPUT", "KPT"] + pp_files
+    user_forward_files = mdata.get("fp" + "_user_forward_files", [])
+    forward_files += [os.path.basename(file) for file in user_forward_files]
+    backward_files = ["OUT.ABACUS"]
+    backward_files += mdata.get("fp" + "_user_backward_files", [])
+    forward_common_files = []
+    relax_tasks = glob.glob(os.path.join(work_dir, "sys-*"))
+    relax_tasks.sort()
+    #dlog.info("work_dir",work_dir)
+    #dlog.info("relax_tasks",relax_tasks)
+    if len(relax_tasks) == 0:
+        return
+
+    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]
+
+    api_version = mdata.get('api_version', '0.9')
+    if LooseVersion(api_version) < LooseVersion('1.0'):
+        warnings.warn(f"the dpdispatcher will be updated to new version."
+            f"And the interface may be changed. Please check the documents for more details")
+        dispatcher = make_dispatcher(mdata['fp_machine'], mdata['fp_resources'], work_dir, run_tasks, fp_group_size)
+        dispatcher.run_jobs(fp_resources,
+                       [fp_command],
+                       work_dir,
+                       run_tasks,
+                       fp_group_size,
+                       forward_common_files,
+                       forward_files,
+                       backward_files)
+
+    elif LooseVersion(api_version) >= LooseVersion('1.0'):
+        submission = make_submission(
+            mdata['fp_machine'],
+            mdata['fp_resources'],
+            commands=[fp_command],
+            work_path=work_dir,
+            run_tasks=run_tasks,
+            group_size=fp_group_size,
+            forward_common_files=forward_common_files,
+            forward_files=forward_files,
+            backward_files=backward_files,
+            outlog = 'fp.log',
+            errlog = 'fp.log')
+        submission.run_submission()
 
 def run_vasp_md(jdata, mdata):
     fp_command = mdata['fp_command']
@@ -706,6 +1164,72 @@ def run_vasp_md(jdata, mdata):
             errlog = 'fp.log')
         submission.run_submission()
 
+def run_abacus_md(jdata, mdata):
+    fp_command = mdata['fp_command']
+    fp_group_size = mdata['fp_group_size']
+    fp_resources = mdata['fp_resources']
+    #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'] 
+    md_nstep = jdata['md_nstep']
+
+    forward_files = ["STRU", "INPUT", "KPT"]
+    for pp_file in [os.path.basename(a) for a in jdata['potcars']]:
+        forward_files.append(pp_file)
+    user_forward_files = mdata.get("fp" + "_user_forward_files", [])
+    forward_files += [os.path.basename(file) for file in user_forward_files]
+    backward_files = ["OUT.ABACUS"]
+    backward_files += mdata.get("fp" + "_user_backward_files", [])
+    forward_common_files = []
+
+    path_md = work_dir
+    path_md = os.path.abspath(path_md)
+    cwd = os.getcwd()
+    assert(os.path.isdir(path_md)), "md path should exists"
+    md_tasks = glob.glob(os.path.join(work_dir, 'sys-*/scale*/00*'))
+    md_tasks.sort()
+
+    if len(md_tasks) == 0:
+        return
+
+    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)
+    api_version = mdata.get('api_version', '0.9')
+    if LooseVersion(api_version) < LooseVersion('1.0'):
+        warnings.warn(f"the dpdispatcher will be updated to new version."
+            f"And the interface may be changed. Please check the documents for more details")
+        dispatcher = make_dispatcher(mdata['fp_machine'], mdata['fp_resources'], work_dir, run_tasks, fp_group_size)
+        dispatcher.run_jobs(fp_resources,
+                       [fp_command],
+                       work_dir,
+                       run_tasks,
+                       fp_group_size,
+                       forward_common_files,
+                       forward_files,
+                       backward_files)
+
+    elif LooseVersion(api_version) >= LooseVersion('1.0'):
+        submission = make_submission(
+            mdata['fp_machine'],
+            mdata['fp_resources'],
+            commands=[fp_command],
+            work_path=work_dir,
+            run_tasks=run_tasks,
+            group_size=fp_group_size,
+            forward_common_files=forward_common_files,
+            forward_files=forward_files,
+            backward_files=backward_files,
+            outlog = 'fp.log',
+            errlog = 'fp.log')
+        submission.run_submission()
+
 def gen_init_bulk(args) :
     try:
        import ruamel
@@ -736,16 +1260,29 @@ def gen_init_bulk(args) :
         from_poscar = jdata['from_poscar']
     # Verify md_nstep
     md_nstep_jdata = jdata["md_nstep"]
+    if 'init_fp_style' not in jdata:
+        jdata['init_fp_style'] = "VASP"
     try:
         md_incar = jdata['md_incar']
         if os.path.isfile(md_incar):
-            standard_incar = incar_upper(Incar.from_file(md_incar))
-            nsw_flag = False
-            if "NSW" in standard_incar:
-                    nsw_flag = True
-                    nsw_steps = standard_incar['NSW']
-            #dlog.info("nsw_steps is", nsw_steps)
-            #dlog.info("md_nstep_jdata is", md_nstep_jdata)
+            if jdata['init_fp_style'] == "VASP":
+                standard_incar = incar_upper(Incar.from_file(md_incar))
+                nsw_flag = False
+                if "NSW" in standard_incar:
+                        nsw_flag = True
+                        nsw_steps = standard_incar['NSW']
+                #dlog.info("nsw_steps is", nsw_steps)
+                #dlog.info("md_nstep_jdata is", md_nstep_jdata)
+            elif jdata['init_fp_style'] == "ABACUS":
+                standard_incar = get_abacus_input_parameters(md_incar) # a dictionary in which all of the values are strings
+                nsw_flag = False
+                if "nstep" in standard_incar:
+                        nsw_flag = True
+                        nsw_steps = int(standard_incar['nstep'])
+                assert("relax_kpt" in jdata or "relax_kspacing" in jdata)
+                if 3 in jdata["stages"]:
+                    assert("md_kpt" in jdata or "md_kspacing" in jdata)
+                    assert("md_incar" in 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!")
@@ -771,31 +1308,60 @@ def gen_init_bulk(args) :
             shutil.copy2(args.PARAM, os.path.join(out_dir, 'param.json'))
             skip_relax = jdata['skip_relax']
             if from_poscar :
-                make_super_cell_poscar(jdata)
+                if jdata['init_fp_style'] == "VASP":
+                    make_super_cell_poscar(jdata)
+                elif jdata['init_fp_style'] == "ABACUS":
+                    make_super_cell_STRU(jdata)
             else :
-                make_unit_cell(jdata)
-                make_super_cell(jdata)
-                place_element(jdata)
-            if args.MACHINE is not None and not skip_relax:
-               make_vasp_relax(jdata, mdata)
-               run_vasp_relax(jdata, mdata)
+                if jdata['init_fp_style'] == "VASP":
+                    make_unit_cell(jdata)
+                    make_super_cell(jdata)
+                    place_element(jdata)
+                elif jdata['init_fp_style'] == "ABACUS":
+                    stru_data = make_unit_cell_ABACUS(jdata)
+                    supercell_stru = make_super_cell_ABACUS(jdata, stru_data)
+                    place_element_ABACUS(jdata, supercell_stru)
+            if args.MACHINE is not None:
+                if jdata['init_fp_style'] == "VASP":
+                   make_vasp_relax(jdata, mdata)
+                   run_vasp_relax(jdata, mdata)
+                elif jdata['init_fp_style'] == "ABACUS":
+                    make_abacus_relax(jdata, mdata)
+                    run_abacus_relax(jdata, mdata)
             else:
-               make_vasp_relax(jdata, {"fp_resources":{}})
+                if jdata['init_fp_style'] == "VASP":
+                    make_vasp_relax(jdata, {"fp_resources":{}})
+                elif jdata['init_fp_style'] == "ABACUS":
+                    make_abacus_relax(jdata, {"fp_resources":{}})
         elif stage == 2 :
             dlog.info("Current stage is 2, perturb and scale")
-            make_scale(jdata)
-            pert_scaled(jdata)
+            if jdata['init_fp_style'] == "VASP":
+                make_scale(jdata)
+                pert_scaled(jdata)
+            elif jdata['init_fp_style'] == "ABACUS":
+                make_scale_ABACUS(jdata)
+                pert_scaled(jdata)
         elif stage == 3 :
             dlog.info("Current stage is 3, run a short md")
             if args.MACHINE is not None:
-               make_vasp_md(jdata, mdata)
-               run_vasp_md(jdata, mdata)
+                if jdata['init_fp_style'] == "VASP":
+                    make_vasp_md(jdata, mdata)
+                    run_vasp_md(jdata, mdata)
+                elif jdata['init_fp_style'] == "ABACUS":
+                    make_abacus_md(jdata, mdata)
+                    run_abacus_md(jdata, mdata)
             else:
-               make_vasp_md(jdata, {"fp_resources":{}})
+                if jdata['init_fp_style'] == "VASP":
+                    make_vasp_md(jdata, {"fp_resources":{}})
+                elif jdata['init_fp_style'] == "ABACUS":
+                    make_abacus_md(jdata, {"fp_resources":{}})
                
         elif stage == 4 :
             dlog.info("Current stage is 4, collect data")
-            coll_vasp_md(jdata)
+            if jdata['init_fp_style'] == "VASP":
+                coll_vasp_md(jdata)
+            elif jdata['init_fp_style'] == "ABACUS":
+                coll_abacus_md(jdata)
         else :
             raise RuntimeError("unknown stage %d" % stage)
 
diff --git a/dpgen/data/tools/bcc.py b/dpgen/data/tools/bcc.py
index e02483b32..fb96333d5 100644
--- a/dpgen/data/tools/bcc.py
+++ b/dpgen/data/tools/bcc.py
@@ -20,4 +20,3 @@ def poscar_unit (latt) :
     ret += "%.16f %.16f %.16f\n" % (0.0, 0.0, 0.0)
     ret += "%.16f %.16f %.16f\n" % (0.5, 0.5, 0.5)
     return ret
-
diff --git a/dpgen/data/tools/create_random_disturb.py b/dpgen/data/tools/create_random_disturb.py
index 728b8ddf5..542a16096 100755
--- a/dpgen/data/tools/create_random_disturb.py
+++ b/dpgen/data/tools/create_random_disturb.py
@@ -10,6 +10,7 @@
 import ase.io
 import io_lammps
 
+from dpgen.generator.lib.abacus_scf import get_abacus_STRU, make_abacus_scf_stru
 
 def create_disturbs_atomsk(fin, nfile, dmax=1.0, ofmt="lmp"):
     # removing the exists files
@@ -164,6 +165,68 @@ def create_disturbs_ase_dev(fin, nfile, dmax=1.0, etmax=0.1, ofmt="lmp", dstyle=
             fw.close()
     return
 
+def create_disturbs_abacus_dev(fin, nfile, dmax=1.0, etmax=0.1, ofmt="abacus", dstyle='uniform', write_d=False, diag=0):
+    # removing the exists files
+    flist = glob.glob('*.' + ofmt)
+    for f in flist:
+        os.remove(f)
+
+    # read-in by ase
+    #atoms = ase.io.read(fin)
+    #natoms = atoms.get_number_of_atoms()
+    #cell0 = atoms.get_cell()
+    
+    stru = get_abacus_STRU(fin)
+    natoms = sum(stru["atom_numbs"])
+    cell0 = stru['cells']
+
+    # creat nfile ofmt files.
+    for fid in range(1, nfile + 1):
+        # Use copy(), otherwise it will modify the input atoms every time.
+        stru_d = stru.copy()
+
+        # random flux for atomic positions
+        if write_d:
+            fw = open('disp-' + str(fid) + '.dat', 'w')
+        dpos = np.zeros((natoms, 3))
+        for i in range(natoms):
+            dr = gen_random_disturb(dmax, -0.5, 0.5, dstyle)
+            dpos[i, :] = dr
+            if write_d:
+                dnorm = np.linalg.norm(dr)
+                fw.write('%d\t%f\t%f\t%f\t%f\n' %
+                         (i + 1, dr[0], dr[1], dr[2], dnorm))
+                fw.flush()
+
+        # random flux for volumes
+        cell = np.dot(cell0, gen_random_emat(etmax, diag))
+        stru_d['cells'] = cell
+        if write_d:
+            fout_c = 'cell-' + str(fid) + '.dat'
+            np.savetxt(fout_c, cell, '%f')
+
+        # determine new cell & atomic positions randomiziations
+        stru_d['coords'] += dpos
+
+        # pre-converting the Atoms to be in low tri-angular cell matrix
+        cell_new = io_lammps.convert_cell(cell)
+        #pos_new = io_lammps.convert_positions(pos, cell, cell_new)
+        stru_d['cells'] = cell_new
+
+        convert_mat = np.linalg.inv(cell)*cell_new
+        stru_d['coords'] = np.matmul(stru_d['coords'], convert_mat)
+
+
+        # Writing it
+        fout = fin + str(fid) + '.' + ofmt
+        print("Creating %s ..." % fout)
+        ret = make_abacus_scf_stru(stru_d, stru_d['pp_files'])
+        with open(fout, "w") as fp:
+            fp.write(ret)
+        if write_d:
+            fw.close()
+    return
+
 
 def create_random_alloys(fin, alloy_dist, ifmt='vasp', ofmt='vasp'):
     '''
@@ -252,5 +315,9 @@ def RandomDisturbParser():
     # main program
     #create_disturbs_atomsk(fin, nfile, dmax, ofmt)
     #create_disturbs_ase(fin, nfile, dmax, ofmt, dstyle, write_d)
-    create_disturbs_ase_dev(fin, nfile, dmax, etmax,
+    if ofmt == "vasp":
+        create_disturbs_ase_dev(fin, nfile, dmax, etmax,
                             ofmt, dstyle, write_d, diag)
+    elif ofmt == "abacus":
+        create_disturbs_abacus_dev(fin, nfile, dmax, etmax,
+                            ofmt, dstyle, write_d, diag)
\ No newline at end of file
diff --git a/dpgen/data/tools/diamond.py b/dpgen/data/tools/diamond.py
index 83f06b8b7..4674ef737 100644
--- a/dpgen/data/tools/diamond.py
+++ b/dpgen/data/tools/diamond.py
@@ -24,4 +24,3 @@ def poscar_unit (latt) :
     ret += "%.16f %.16f %.16f\n" % (0.12500000000000,   0.12500000000000,   0.12500000000000)
     ret += "%.16f %.16f %.16f\n" % (0.87500000000000,   0.87500000000000,   0.87500000000000)
     return ret
-
diff --git a/dpgen/data/tools/fcc.py b/dpgen/data/tools/fcc.py
index be26bff59..ca4640bc1 100644
--- a/dpgen/data/tools/fcc.py
+++ b/dpgen/data/tools/fcc.py
@@ -22,4 +22,3 @@ def poscar_unit (latt) :
     ret += "%.16f %.16f %.16f\n" % (0.5, 0.0, 0.5)
     ret += "%.16f %.16f %.16f\n" % (0.0, 0.5, 0.5)
     return ret
-
diff --git a/dpgen/data/tools/hcp.py b/dpgen/data/tools/hcp.py
index ed31a260f..b2a47ace9 100644
--- a/dpgen/data/tools/hcp.py
+++ b/dpgen/data/tools/hcp.py
@@ -23,4 +23,3 @@ def poscar_unit (latt) :
     ret += "%.16f %.16f %.16f\n" % (0, 0, 0)
     ret += "%.16f %.16f %.16f\n" % (1./3, 1./3, 1./2)
     return ret
-
diff --git a/dpgen/data/tools/sc.py b/dpgen/data/tools/sc.py
index 3b1c4abe5..3e1c33d54 100644
--- a/dpgen/data/tools/sc.py
+++ b/dpgen/data/tools/sc.py
@@ -19,4 +19,3 @@ def poscar_unit (latt) :
     ret += "Direct\n"
     ret += "%.16f %.16f %.16f\n" % (0.0, 0.0, 0.0)
     return ret
-
diff --git a/dpgen/generator/lib/abacus_scf.py b/dpgen/generator/lib/abacus_scf.py
index 8e68f91aa..fde813487 100644
--- a/dpgen/generator/lib/abacus_scf.py
+++ b/dpgen/generator/lib/abacus_scf.py
@@ -1,4 +1,7 @@
 import numpy as np
+from dpdata.abacus.scf import get_cell, get_coords
+from dpgen.auto_test.lib.vasp import reciprocal_box
+import os
 bohr2ang = 0.52917721067
 def make_abacus_scf_kpt(fp_params):
     # Make KPT file for abacus pw scf calculation.
@@ -80,22 +83,24 @@ def make_abacus_scf_input(fp_params):
         ret += "model_file %s\n" % fp_params["model_file"]
     return ret
 
-def make_abacus_scf_stru(sys_data, fp_pp_files, fp_params):
+def make_abacus_scf_stru(sys_data, fp_pp_files, fp_params = None):
     atom_names = sys_data['atom_names']
     atom_numbs = sys_data['atom_numbs']
     assert(len(atom_names) == len(fp_pp_files)), "the number of pp_files must be equal to the number of atom types. "
     assert(len(atom_names) == len(atom_numbs)), "Please check the name of atoms. "
-    cell = sys_data["cells"][0].reshape([3, 3])
-    coord = sys_data['coords'][0]
+    cell = sys_data["cells"].reshape([3, 3])
+    coord = sys_data['coords'].reshape([sum(atom_numbs), 3])
     #volume = np.linalg.det(cell)
     #lattice_const = np.power(volume, 1/3)
 
     ret = "ATOMIC_SPECIES\n"
     for iatom in range(len(atom_names)):
-        ret += atom_names[iatom] + " 1.00 " + fp_pp_files[iatom] + "\n"
-    ret += "\n"
+        if 'atom_masses' not in sys_data:
+            ret += atom_names[iatom] + " 1.00 " + fp_pp_files[iatom] + "\n"
+        else:
+            ret += atom_names[iatom] + " %.3f "%sys_data['atom_masses'][iatom] + fp_pp_files[iatom] + "\n"
 
-    if "lattice_constant" in fp_params:
+    if fp_params is not None and "lattice_constant" in fp_params:
         ret += "\nLATTICE_CONSTANT\n"
         ret += str(fp_params["lattice_constant"]) + "\n\n" # in Bohr, in this way coord and cell are in Angstrom 
     else:
@@ -111,29 +116,149 @@ def make_abacus_scf_stru(sys_data, fp_pp_files, fp_params):
 
     ret += "ATOMIC_POSITIONS\n"
     ret += "Cartesian    # Cartesian(Unit is LATTICE_CONSTANT)\n"
-    ret += "\n"
+    #ret += "\n"
     natom_tot = 0
     for iele in range(len(atom_names)):
         ret += atom_names[iele] + "\n"
         ret += "0.0\n"
         ret += str(atom_numbs[iele]) + "\n"
         for iatom in range(atom_numbs[iele]):
-            ret += "%.12f %.12f %.12f %d %d %d\n" % (coord[natom_tot, 0], coord[natom_tot, 1], coord[natom_tot, 2], 0, 0, 0)
+            ret += "%.12f %.12f %.12f %d %d %d\n" % (coord[natom_tot, 0], coord[natom_tot, 1], coord[natom_tot, 2], 1, 1, 1)
             natom_tot += 1
     assert(natom_tot == sum(atom_numbs))
 
-    if "basis_type" in fp_params and fp_params["basis_type"]=="lcao":
+    if fp_params is not None and "basis_type" in fp_params and fp_params["basis_type"]=="lcao":
         ret +="\nNUMERICAL_ORBITAL\n"
         assert(len(fp_params["orb_files"])==len(atom_names))
         for iatom in range(len(atom_names)):
             ret += fp_params["orb_files"][iatom] +"\n"
 
-    if "deepks_scf" in fp_params and fp_params["out_descriptor"]==1:
+    if fp_params is not None and "deepks_scf" in fp_params and fp_params["out_descriptor"]==1:
         ret +="\nNUMERICAL_DESCRIPTOR\n"
         ret +=fp_params["proj_file"][0]+"\n"
 
     return ret
 
+def get_abacus_input_parameters(INPUT):
+    with open(INPUT) as fp:
+        inlines = fp.read().split("\n")
+    input_parameters = {}
+    for line in inlines:
+        if line.split() == [] or len(line.split()) < 2 :
+            continue
+        parameter_name = line.split()[0]
+        parameter_value = line.split()[1]
+        input_parameters[parameter_name] = parameter_value
+    return input_parameters
+
+def get_mass_from_STRU(geometry_inlines, inlines, atom_names):
+    nele = None
+    for line in inlines:
+        if line.split() == []:
+            continue
+        if "ntype" in line and "ntype" == line.split()[0]:
+            nele = int(line.split()[1])
+    assert(nele is not None)
+    mass_list = [0 for i in atom_names]
+    pp_file_list = [i for i in atom_names]
+    for iline, line in enumerate(geometry_inlines):
+        if line.split() == []:
+            continue
+        if "ATOMIC_SPECIES" == line.split()[0]:
+            for iele1 in range(1, 1+nele):
+                for iele2 in range(nele):
+                    if geometry_inlines[iline+iele1].split()[0] == atom_names[iele2]:
+                        mass_list[iele2] = float(geometry_inlines[iline+iele1].split()[1])
+                        pp_file_list[iele2] = geometry_inlines[iline+iele1].split()[2]
+    for iele in range(len(mass_list)):
+        assert(mass_list[iele] > 0)
+    return mass_list, pp_file_list
+
+def get_natoms_from_stru(geometry_inlines):
+    key_words_list = ["ATOMIC_SPECIES", "NUMERICAL_ORBITAL", "LATTICE_CONSTANT", "LATTICE_VECTORS", "ATOMIC_POSITIONS"]
+    keyword_sequence = []
+    keyword_line_index = []
+    atom_names = []
+    atom_numbs = []
+    for iline, line in enumerate(geometry_inlines):
+        if line.split() == []:
+            continue
+        have_key_word = False
+        for keyword in key_words_list:
+            if keyword in line and keyword == line.split()[0]:
+                keyword_sequence.append(keyword)
+                keyword_line_index.append(iline)
+    assert(len(keyword_line_index) == len(keyword_sequence))
+    assert(len(keyword_sequence) > 0)
+    keyword_line_index.append(len(geometry_inlines))
+    for idx, keyword in enumerate(keyword_sequence):
+        if keyword == "ATOMIC_POSITIONS":
+            iline = keyword_line_index[idx]+2
+            while iline < keyword_line_index[idx+1]-1:
+                atom_names.append(geometry_inlines[iline].split()[0])
+                atom_numbs.append(int(geometry_inlines[iline+2].split()[0]))
+                iline += 3+atom_numbs[-1]
+    return atom_names, atom_numbs
+def get_abacus_STRU(STRU, INPUT = None, n_ele = None):
+    # read in geometry from STRU file. n_ele is the number of elements.
+    # Either n_ele or INPUT should be provided.
+    with open(STRU, 'r') as fp:
+        geometry_inlines = fp.read().split('\n')
+    for iline, line in enumerate(geometry_inlines):
+        if line.split() == []:
+            del geometry_inlines[iline]
+    geometry_inlines.append("")
+    celldm, cell = get_cell(geometry_inlines) 
+    if n_ele is None and INPUT is not None:
+        assert(os.path.isfile(INPUT)), "file %s should exists" % INPUT
+        with open(INPUT, 'r') as fp:
+            inlines = fp.read().split('\n')
+        atom_names, natoms, types, coords = get_coords(celldm, cell, geometry_inlines, inlines) 
+    elif n_ele is not None and INPUT is None:
+        assert(n_ele > 0)
+        inlines = ["ntype %d" %n_ele]
+        atom_names, natoms, types, coords = get_coords(celldm, cell, geometry_inlines, inlines)
+    else:
+        atom_names, atom_numbs = get_natoms_from_stru(geometry_inlines)
+        inlines = ["ntype %d" %len(atom_numbs)]
+        atom_names, natoms, types, coords = get_coords(celldm, cell, geometry_inlines, inlines)
+    masses, pp_files = get_mass_from_STRU(geometry_inlines, inlines, atom_names)
+    data = {}
+    data['atom_names'] = atom_names
+    data['atom_numbs'] = natoms
+    data['atom_types'] = types
+    data['cells'] = cell
+    data['coords'] = coords
+    data['atom_masses'] = masses # Notice that this key is not defined in dpdata system. 
+    data['pp_files'] = pp_files
+    return data
+
+def make_supercell_abacus(from_struct, super_cell):
+    if "types" in from_struct:
+        from_struct["types"] = from_struct["types"] * super_cell[0] * super_cell[1] * super_cell[2]
+    for ix in range(super_cell[0]):
+        for iy in range(super_cell[1]):
+            for iz in range(super_cell[2]):
+                if ix == 0 and iy == 0 and iz == 0:
+                    continue
+                for ia in range(sum(from_struct["atom_numbs"])):
+                    coord = from_struct['coords'][ia] + from_struct['cells'][0]*ix + from_struct['cells'][1]*iy + from_struct['cells'][2]*iz
+                    from_struct['coords'] = np.vstack([from_struct['coords'], coord])
+    from_struct["atom_numbs"] = [i * super_cell[0] * super_cell[1] * super_cell[2] for i in from_struct["atom_numbs"]]
+    from_struct['cells'][0] *= super_cell[0]
+    from_struct['cells'][1] *= super_cell[1]
+    from_struct['cells'][2] *= super_cell[2]
+    return from_struct
+
+def make_kspacing_kpoints_stru(stru, kspacing) :
+    # adapted from dpgen.autotest.lib.vasp.make_kspacing_kpoints
+    if type(kspacing) is not list:
+        kspacing = [kspacing, kspacing, kspacing]
+    box = stru['cells']
+    rbox = reciprocal_box(box)
+    kpoints = [max(1,(np.ceil(2 * np.pi * np.linalg.norm(ii) / ks).astype(int))) for ii,ks in zip(rbox,kspacing)]
+    kpoints += [0, 0, 0]
+    return kpoints
 
 if __name__ == "__main__":
     fp_params = {"k_points": [1, 1, 1, 0, 0, 0]}
diff --git a/dpgen/generator/lib/pwscf.py b/dpgen/generator/lib/pwscf.py
index 8df25698d..94a454698 100644
--- a/dpgen/generator/lib/pwscf.py
+++ b/dpgen/generator/lib/pwscf.py
@@ -127,11 +127,14 @@ def _make_pwscf_04_kpoints(sys_data, kspacing):
     kpoints = [(np.ceil(2 * np.pi * np.linalg.norm(ii) / kspacing).astype(int))
                for ii in rcell]
     ret = ""
-    ret += "K_POINTS { automatic }\n"
-    for ii in range(3) :
-        ret += "%d " % kpoints[ii]
-    for ii in range(3) :
-        ret += "%d " % _kshift(kpoints[ii])
+    if kpoints == [1,1,1]:
+        ret += "K_POINTS gamma"
+    else:
+        ret += "K_POINTS { automatic }\n"
+        for ii in range(3) :
+            ret += "%d " % kpoints[ii]
+        for ii in range(3) :
+            ret += "%d " % _kshift(kpoints[ii])
     ret += "\n"
     return ret
 
diff --git a/dpgen/generator/run.py b/dpgen/generator/run.py
index 1c4733037..67cca9e82 100644
--- a/dpgen/generator/run.py
+++ b/dpgen/generator/run.py
@@ -389,9 +389,13 @@ def make_train (iter_index,
             if jinput['model']['descriptor']['type'] == 'hybrid':
                 for desc in jinput['model']['descriptor']['list']:
                     desc['seed'] = random.randrange(sys.maxsize) % (2**32)
+            elif jinput['model']['descriptor']['type'] == 'loc_frame':
+                pass
             else:
                 jinput['model']['descriptor']['seed'] = random.randrange(sys.maxsize) % (2**32)
             jinput['model']['fitting_net']['seed'] = random.randrange(sys.maxsize) % (2**32)
+            if 'type_embedding' in jinput['model']:
+                jinput['model']['type_embedding']['seed'] = random.randrange(sys.maxsize) % (2**32)
             jinput['training']['seed'] = random.randrange(sys.maxsize) % (2**32)
         else:
             raise RuntimeError("DP-GEN currently only supports for DeePMD-kit 1.x or 2.x version!" )
diff --git a/dpgen/simplify/simplify.py b/dpgen/simplify/simplify.py
index 768d64835..8deb5a918 100644
--- a/dpgen/simplify/simplify.py
+++ b/dpgen/simplify/simplify.py
@@ -22,11 +22,13 @@
 from dpgen import dlog
 from dpgen import SHORT_CMD
 from dpgen.util import sepline
-from dpgen.dispatcher.Dispatcher import Dispatcher, make_dispatcher
+from distutils.version import LooseVersion
+from dpgen.dispatcher.Dispatcher import Dispatcher, _split_tasks, make_dispatcher, make_submission
 from dpgen.generator.run import make_train, run_train, post_train, run_fp, post_fp, fp_name, model_devi_name, train_name, train_task_fmt, sys_link_fp_vasp_pp, make_fp_vasp_incar, make_fp_vasp_kp, make_fp_vasp_cp_cvasp, data_system_fmt, model_devi_task_fmt, fp_task_fmt
 # TODO: maybe the following functions can be moved to dpgen.util
 from dpgen.generator.lib.utils import log_iter, make_iter_name, create_path, record_iter
 from dpgen.generator.lib.gaussian import make_gaussian_input
+from dpgen.remote.decide_machine import  convert_mdata
 
 
 picked_data_name = "data.picked"
@@ -244,7 +246,7 @@ def run_model_devi(iter_index, jdata, mdata):
     commands = []
     detail_file_names = []
     for ii, mm in enumerate(task_model_list):
-        detail_file_name = "{prefix}.{ii}".format(
+        detail_file_name = "{prefix}-{ii}".format(
             prefix=detail_file_name_prefix,
             ii=ii,
         )
@@ -267,8 +269,12 @@ def run_model_devi(iter_index, jdata, mdata):
     forward_files = [rest_data_name]
     backward_files = sum([[pf+".e.out", pf+".f.out", pf+".v.out"] for pf in detail_file_names], [])
 
-    dispatcher = make_dispatcher(mdata['model_devi_machine'], mdata['model_devi_resources'], work_path, run_tasks, model_devi_group_size)
-    dispatcher.run_jobs(mdata['model_devi_resources'],
+    api_version = mdata.get('api_version', '0.9')
+    if LooseVersion(api_version) < LooseVersion('1.0'):
+        warnings.warn(f"the dpdispatcher will be updated to new version."
+            f"And the interface may be changed. Please check the documents for more details")
+        dispatcher = make_dispatcher(mdata['model_devi_machine'], mdata['model_devi_resources'], work_path, run_tasks, model_devi_group_size)
+        dispatcher.run_jobs(mdata['model_devi_resources'],
                         commands,
                         work_path,
                         run_tasks,
@@ -276,8 +282,23 @@ def run_model_devi(iter_index, jdata, mdata):
                         model_names,
                         forward_files,
                         backward_files,
-                        outlog='model_devi.log',
-                        errlog='model_devi.log')
+                        outlog = 'model_devi.log',
+                        errlog = 'model_devi.log')
+
+    elif LooseVersion(api_version) >= LooseVersion('1.0'):
+        submission = make_submission(
+            mdata['model_devi_machine'],
+            mdata['model_devi_resources'],
+            commands=commands,
+            work_path=work_path,
+            run_tasks=run_tasks,
+            group_size=model_devi_group_size,
+            forward_common_files=model_names,
+            forward_files=forward_files,
+            backward_files=backward_files,
+            outlog = 'model_devi.log',
+            errlog = 'model_devi.log')
+        submission.run_submission()
 
 
 def post_model_devi(iter_index, jdata, mdata):
@@ -308,13 +329,13 @@ def post_model_devi(iter_index, jdata, mdata):
             sys_name = os.path.basename(task).split('.')[1]
             all_names.add(sys_name)
         # e.out
-        details_e = glob.glob(os.path.join(task, "{}.*.e.out".format(detail_file_name_prefix)))
+        details_e = glob.glob(os.path.join(task, "{}-*.e.out".format(detail_file_name_prefix)))
         e_all = np.array([np.loadtxt(detail_e, ndmin=2)[:, 1] for detail_e in details_e])
         e_std = np.std(e_all, axis=0)
         n_frame = e_std.size
         
         # f.out
-        details_f = glob.glob(os.path.join(task, "{}.*.f.out".format(detail_file_name_prefix)))
+        details_f = glob.glob(os.path.join(task, "{}-*.f.out".format(detail_file_name_prefix)))
         f_all = np.array([np.loadtxt(detail_f, ndmin=2)[:, 3:6].reshape((n_frame, -1, 3)) for detail_f in details_f])
         # (n_model, n_frame, n_atom, 3)
         f_std = np.std(f_all, axis=0)
diff --git a/examples/init/abacus/CuW.json b/examples/init/abacus/CuW.json
new file mode 100644
index 000000000..bfa0b8dba
--- /dev/null
+++ b/examples/init/abacus/CuW.json
@@ -0,0 +1,37 @@
+{
+    "init_fp_style":    "ABACUS",
+    "stages":    [1, 2, 3, 4],
+    "cell_type": "fcc",
+    "latt": 3.76,
+    "super_cell": [
+        1,
+        1,
+        1
+    ],
+    "elements": [
+        "Cu", "W"
+    ],
+    "atom_masses": [63.55, 183.8],
+    "potcars": [
+        "Cu_ONCV_PBE-1.0.upf",
+	    "W_ONCV_PBE-1.0.upf"
+    ],
+    "relax_incar": "INPUT",
+    "relax_kpt": "KPT",
+    "md_kpt": "KPT",
+    "md_incar": "INPUT.md",
+    "scale": [
+        0.99
+    ],
+    "skip_relax": true,
+    "pert_numb": 2,
+    "md_nstep": 2,
+    "pert_box": 0.01,
+    "pert_atom": 0.01,
+    "coll_ndata": 12,
+    "type_map": [
+        "Cu",
+        "W"
+    ],
+    "_comment": "that's all"
+}
diff --git a/examples/init/abacus/INPUT b/examples/init/abacus/INPUT
new file mode 100644
index 000000000..e6fce1bcf
--- /dev/null
+++ b/examples/init/abacus/INPUT
@@ -0,0 +1,19 @@
+INPUT_PARAMETERS
+
+calculation relax
+atom_file           STRU
+kpoint_file         KPT
+pseudo_dir ./
+ntype 2
+symmetry 1
+ecutwfc 90
+
+npool 4
+charge_extrap second-order
+mixing_type pulay
+mixing_beta 0.4
+dr2 1e-6
+nstep 3
+force_thr_ev 0.02
+move_method cg
+out_stru 0
diff --git a/examples/init/abacus/INPUT.md b/examples/init/abacus/INPUT.md
new file mode 100644
index 000000000..f9d59da2b
--- /dev/null
+++ b/examples/init/abacus/INPUT.md
@@ -0,0 +1,19 @@
+INPUT_PARAMETERS
+
+calculation md
+atom_file           STRU
+kpoint_file         KPT
+pseudo_dir ./
+ntype 2
+symmetry 1
+ecutwfc 90
+
+npool 4
+charge_extrap second-order
+mixing_type pulay
+mixing_beta 0.4
+dr2 1e-6
+nstep 1
+force_thr_ev 0.02
+move_method cg
+out_stru 0
diff --git a/tests/data/CuW.json b/tests/data/CuW.json
new file mode 100644
index 000000000..4d289710e
--- /dev/null
+++ b/tests/data/CuW.json
@@ -0,0 +1,37 @@
+{
+    "init_fp_style":    "ABACUS",
+    "stages":    [1, 2, 3, 4],
+    "cell_type": "fcc",
+    "latt": 3.76,
+    "super_cell": [
+        1,
+        1,
+        1
+    ],
+    "elements": [
+        "Cu", "W"
+    ],
+    "atom_masses": [63.55, 183.8],
+    "potcars": [
+        "abacus.in/Cu_ONCV_PBE-1.0.upf",
+	    "abacus.in/W_ONCV_PBE-1.0.upf"
+    ],
+    "relax_incar": "abacus.in/INPUT",
+    "relax_kpt": "abacus.in/KPT",
+    "md_kpt": "abacus.in/KPT",
+    "md_incar": "abacus.in/INPUT.md",
+    "scale": [
+        0.99
+    ],
+    "skip_relax": true,
+    "pert_numb": 2,
+    "md_nstep": 2,
+    "pert_box": 0.01,
+    "pert_atom": 0.01,
+    "coll_ndata": 12,
+    "type_map": [
+        "Cu",
+        "W"
+    ],
+    "_comment": "that's all"
+}
diff --git a/tests/data/abacus.in/Cu_ONCV_PBE-1.0.upf b/tests/data/abacus.in/Cu_ONCV_PBE-1.0.upf
new file mode 100644
index 000000000..206d35302
--- /dev/null
+++ b/tests/data/abacus.in/Cu_ONCV_PBE-1.0.upf
@@ -0,0 +1,1555 @@
+<UPF version="2.0.1">
+  <PP_INFO>
+
+ This pseudopotential file has been produced using the code
+ ONCVPSP  (Optimized Norm-Conservinng Vanderbilt PSeudopotential)
+ scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann
+ The code is available through a link at URL www.mat-simresearch.com.
+ Documentation with the package provides a full discription of the
+ input data below.
+
+
+ While it is not required under the terms of the GNU GPL, it is
+ suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013)
+ in any publication using these pseudopotentials.
+
+
+ Copyright 2015 The Regents of the University of California
+ 
+ This work is licensed under the Creative Commons Attribution-ShareAlike 
+ 4.0 International License. To view a copy of this license, visit 
+ http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to 
+ Creative Commons, PO Box 1866, Mountain View, CA 94042, USA.
+ 
+ This pseudopotential is part of the Schlipf-Gygi norm-conserving 
+ pseudopotential library. Its construction parameters were tuned to 
+ reproduce materials of a training set with very high accuracy and 
+ should be suitable as a general purpose pseudopotential to treat a 
+ variety of different compounds. For details of the construction and 
+ testing of the pseudopotential please refer to:
+ 
+ [insert reference to paper here]
+ 
+ We kindly ask that you include this reference in all publications 
+ associated to this pseudopotential.
+
+
+    <PP_INPUTFILE>
+# ATOM AND REFERENCE CONFIGURATION
+# atsym  z    nc    nv    iexc   psfile
+  Cu 29.00     3     4     4      upf
+#
+#   n    l    f        energy (Ha)
+    1    0    2.00
+    2    0    2.00
+    2    1    6.00
+    3    0    2.00
+    3    1    6.00
+    4    0    2.00
+    3    2    9.00
+#
+# PSEUDOPOTENTIAL AND OPTIMIZATION
+# lmax
+    2
+#
+#   l,   rc,     ep,   ncon, nbas, qcut
+    0   1.91598  -4.40982    5    8   6.64634
+    1   1.87081  -2.84099    5    8   7.69831
+    2   1.89326  -0.34980    5    8   8.82467
+#
+# LOCAL POTENTIAL
+# lloc, lpopt,  rc(5),   dvloc0
+    4    5   1.68037      0.00000
+#
+# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs
+# l, nproj, debl
+    0    2   4.19623
+    1    2   2.79795
+    2    2   0.83231
+#
+# MODEL CORE CHARGE
+# icmod, fcfact
+    0   0.00000
+#
+# LOG DERIVATIVE ANALYSIS
+# epsh1, epsh2, depsh
+   -5.00    3.00    0.02
+#
+# OUTPUT GRID
+# rlmax, drl
+    6.00    0.01
+#
+# TEST CONFIGURATIONS
+# ncnf
+    0
+# nvcnf
+#   n    l    f
+    </PP_INPUTFILE>
+  </PP_INFO>
+  <!--                               -->
+  <!-- END OF HUMAN READABLE SECTION -->
+  <!--                               -->
+    <PP_HEADER
+       generated="Generated using ONCVPSP code by D. R. Hamann"
+       author="Martin Schlipf and Francois Gygi"
+       date="150105"
+       comment=""
+       element="Cu"
+       pseudo_type="NC"
+       relativistic="scalar"
+       is_ultrasoft="F"
+       is_paw="F"
+       is_coulomb="F"
+       has_so="F"
+       has_wfc="F"
+       has_gipaw="F"
+       core_correction="F"
+       functional="PBE"
+       z_valence="   19.00"
+       total_psenergy="  -1.82394100797E+02"
+       rho_cutoff="   6.01000000000E+00"
+       l_max="2"
+       l_local="-1"
+       mesh_size="   602"
+       number_of_wfc="0"
+       number_of_proj="6"/>
+ <PP_MESH>
+   <PP_R type="real"  size=" 602" columns="8">
+    0.0000    0.0100    0.0200    0.0300    0.0400    0.0500    0.0600    0.0700
+    0.0800    0.0900    0.1000    0.1100    0.1200    0.1300    0.1400    0.1500
+    0.1600    0.1700    0.1800    0.1900    0.2000    0.2100    0.2200    0.2300
+    0.2400    0.2500    0.2600    0.2700    0.2800    0.2900    0.3000    0.3100
+    0.3200    0.3300    0.3400    0.3500    0.3600    0.3700    0.3800    0.3900
+    0.4000    0.4100    0.4200    0.4300    0.4400    0.4500    0.4600    0.4700
+    0.4800    0.4900    0.5000    0.5100    0.5200    0.5300    0.5400    0.5500
+    0.5600    0.5700    0.5800    0.5900    0.6000    0.6100    0.6200    0.6300
+    0.6400    0.6500    0.6600    0.6700    0.6800    0.6900    0.7000    0.7100
+    0.7200    0.7300    0.7400    0.7500    0.7600    0.7700    0.7800    0.7900
+    0.8000    0.8100    0.8200    0.8300    0.8400    0.8500    0.8600    0.8700
+    0.8800    0.8900    0.9000    0.9100    0.9200    0.9300    0.9400    0.9500
+    0.9600    0.9700    0.9800    0.9900    1.0000    1.0100    1.0200    1.0300
+    1.0400    1.0500    1.0600    1.0700    1.0800    1.0900    1.1000    1.1100
+    1.1200    1.1300    1.1400    1.1500    1.1600    1.1700    1.1800    1.1900
+    1.2000    1.2100    1.2200    1.2300    1.2400    1.2500    1.2600    1.2700
+    1.2800    1.2900    1.3000    1.3100    1.3200    1.3300    1.3400    1.3500
+    1.3600    1.3700    1.3800    1.3900    1.4000    1.4100    1.4200    1.4300
+    1.4400    1.4500    1.4600    1.4700    1.4800    1.4900    1.5000    1.5100
+    1.5200    1.5300    1.5400    1.5500    1.5600    1.5700    1.5800    1.5900
+    1.6000    1.6100    1.6200    1.6300    1.6400    1.6500    1.6600    1.6700
+    1.6800    1.6900    1.7000    1.7100    1.7200    1.7300    1.7400    1.7500
+    1.7600    1.7700    1.7800    1.7900    1.8000    1.8100    1.8200    1.8300
+    1.8400    1.8500    1.8600    1.8700    1.8800    1.8900    1.9000    1.9100
+    1.9200    1.9300    1.9400    1.9500    1.9600    1.9700    1.9800    1.9900
+    2.0000    2.0100    2.0200    2.0300    2.0400    2.0500    2.0600    2.0700
+    2.0800    2.0900    2.1000    2.1100    2.1200    2.1300    2.1400    2.1500
+    2.1600    2.1700    2.1800    2.1900    2.2000    2.2100    2.2200    2.2300
+    2.2400    2.2500    2.2600    2.2700    2.2800    2.2900    2.3000    2.3100
+    2.3200    2.3300    2.3400    2.3500    2.3600    2.3700    2.3800    2.3900
+    2.4000    2.4100    2.4200    2.4300    2.4400    2.4500    2.4600    2.4700
+    2.4800    2.4900    2.5000    2.5100    2.5200    2.5300    2.5400    2.5500
+    2.5600    2.5700    2.5800    2.5900    2.6000    2.6100    2.6200    2.6300
+    2.6400    2.6500    2.6600    2.6700    2.6800    2.6900    2.7000    2.7100
+    2.7200    2.7300    2.7400    2.7500    2.7600    2.7700    2.7800    2.7900
+    2.8000    2.8100    2.8200    2.8300    2.8400    2.8500    2.8600    2.8700
+    2.8800    2.8900    2.9000    2.9100    2.9200    2.9300    2.9400    2.9500
+    2.9600    2.9700    2.9800    2.9900    3.0000    3.0100    3.0200    3.0300
+    3.0400    3.0500    3.0600    3.0700    3.0800    3.0900    3.1000    3.1100
+    3.1200    3.1300    3.1400    3.1500    3.1600    3.1700    3.1800    3.1900
+    3.2000    3.2100    3.2200    3.2300    3.2400    3.2500    3.2600    3.2700
+    3.2800    3.2900    3.3000    3.3100    3.3200    3.3300    3.3400    3.3500
+    3.3600    3.3700    3.3800    3.3900    3.4000    3.4100    3.4200    3.4300
+    3.4400    3.4500    3.4600    3.4700    3.4800    3.4900    3.5000    3.5100
+    3.5200    3.5300    3.5400    3.5500    3.5600    3.5700    3.5800    3.5900
+    3.6000    3.6100    3.6200    3.6300    3.6400    3.6500    3.6600    3.6700
+    3.6800    3.6900    3.7000    3.7100    3.7200    3.7300    3.7400    3.7500
+    3.7600    3.7700    3.7800    3.7900    3.8000    3.8100    3.8200    3.8300
+    3.8400    3.8500    3.8600    3.8700    3.8800    3.8900    3.9000    3.9100
+    3.9200    3.9300    3.9400    3.9500    3.9600    3.9700    3.9800    3.9900
+    4.0000    4.0100    4.0200    4.0300    4.0400    4.0500    4.0600    4.0700
+    4.0800    4.0900    4.1000    4.1100    4.1200    4.1300    4.1400    4.1500
+    4.1600    4.1700    4.1800    4.1900    4.2000    4.2100    4.2200    4.2300
+    4.2400    4.2500    4.2600    4.2700    4.2800    4.2900    4.3000    4.3100
+    4.3200    4.3300    4.3400    4.3500    4.3600    4.3700    4.3800    4.3900
+    4.4000    4.4100    4.4200    4.4300    4.4400    4.4500    4.4600    4.4700
+    4.4800    4.4900    4.5000    4.5100    4.5200    4.5300    4.5400    4.5500
+    4.5600    4.5700    4.5800    4.5900    4.6000    4.6100    4.6200    4.6300
+    4.6400    4.6500    4.6600    4.6700    4.6800    4.6900    4.7000    4.7100
+    4.7200    4.7300    4.7400    4.7500    4.7600    4.7700    4.7800    4.7900
+    4.8000    4.8100    4.8200    4.8300    4.8400    4.8500    4.8600    4.8700
+    4.8800    4.8900    4.9000    4.9100    4.9200    4.9300    4.9400    4.9500
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+    5.0400    5.0500    5.0600    5.0700    5.0800    5.0900    5.1000    5.1100
+    5.1200    5.1300    5.1400    5.1500    5.1600    5.1700    5.1800    5.1900
+    5.2000    5.2100    5.2200    5.2300    5.2400    5.2500    5.2600    5.2700
+    5.2800    5.2900    5.3000    5.3100    5.3200    5.3300    5.3400    5.3500
+    5.3600    5.3700    5.3800    5.3900    5.4000    5.4100    5.4200    5.4300
+    5.4400    5.4500    5.4600    5.4700    5.4800    5.4900    5.5000    5.5100
+    5.5200    5.5300    5.5400    5.5500    5.5600    5.5700    5.5800    5.5900
+    5.6000    5.6100    5.6200    5.6300    5.6400    5.6500    5.6600    5.6700
+    5.6800    5.6900    5.7000    5.7100    5.7200    5.7300    5.7400    5.7500
+    5.7600    5.7700    5.7800    5.7900    5.8000    5.8100    5.8200    5.8300
+    5.8400    5.8500    5.8600    5.8700    5.8800    5.8900    5.9000    5.9100
+    5.9200    5.9300    5.9400    5.9500    5.9600    5.9700    5.9800    5.9900
+    6.0000    6.0100
+   </PP_R>
+   <PP_RAB type="real"  size=" 602" columns="8">
+    0.0100    0.0100    0.0100    0.0100    0.0100    0.0100    0.0100    0.0100
+    0.0100    0.0100    0.0100    0.0100    0.0100    0.0100    0.0100    0.0100
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+    5.1035671583E-01    5.0549357365E-01    5.0066973331E-01    4.9588499928E-01
+    4.9113909604E-01    4.8643151796E-01    4.8176240743E-01    4.7713157243E-01
+    4.7253879070E-01    4.6798347907E-01    4.6346578112E-01    4.5898552512E-01
+    4.5454249473E-01    4.5013619153E-01    4.4576658072E-01    4.4143357431E-01
+    4.3713696257E-01    4.3287635085E-01    4.2865149274E-01    4.2446239678E-01
+    4.2030886041E-01    4.1619061099E-01    4.1210716312E-01    4.0805862999E-01
+    4.0404481675E-01    4.0006550422E-01    3.9612020185E-01    3.9220887810E-01
+    3.8833142971E-01    3.8448764708E-01    3.8067719190E-01    3.7689972203E-01
+    3.7315527811E-01    3.6944366057E-01    3.6576464800E-01    3.6211773237E-01
+    3.5850293532E-01    3.5492012089E-01    3.5136907925E-01    3.4784948458E-01
+    3.4436098492E-01    3.4090362005E-01    3.3747719193E-01    3.3408148304E-01
+    3.3071603764E-01    3.2738078321E-01    3.2407562596E-01    3.2080036148E-01
+    3.1755474889E-01    3.1433828638E-01    3.1115107844E-01    3.0799293375E-01
+    3.0486364370E-01    3.0176287414E-01    2.9869032143E-01    2.9564599994E-01
+    2.9262971520E-01    2.8964125636E-01    2.8668021923E-01    2.8374645875E-01
+    2.8083991503E-01    2.7796039229E-01    2.7510767926E-01    2.7228132374E-01
+    2.6948129809E-01    2.6670748670E-01    2.6395969412E-01    2.6123771030E-01
+    2.5854105525E-01    2.5586977852E-01    2.5322372816E-01    2.5060271054E-01
+    2.4800651827E-01    2.4543466189E-01    2.4288723005E-01    2.4036405354E-01
+    2.3786494185E-01    2.3538969154E-01    2.3293782066E-01    2.3050942083E-01
+    2.2810432403E-01    2.2572234399E-01    2.2336328233E-01    2.2102668082E-01
+    2.1871259956E-01    2.1642088926E-01    2.1415136891E-01    2.1190384611E-01
+    2.0967790229E-01    2.0747353284E-01    2.0529062371E-01    2.0312899997E-01
+    2.0098847603E-01    1.9886868889E-01    1.9676953738E-01    1.9469095790E-01
+    1.9263278227E-01    1.9059483234E-01    1.8857681646E-01    1.8657850718E-01
+    1.8459990463E-01    1.8264084790E-01    1.8070116682E-01    1.7878065590E-01
+    1.7687893566E-01    1.7499608021E-01    1.7313193638E-01    1.7128634236E-01
+    1.6945912760E-01    1.6764993297E-01    1.6585872102E-01    1.6408541039E-01
+    1.6232984790E-01    1.6059187226E-01    1.5887123886E-01    1.5716769547E-01
+    1.5548126698E-01    1.5381180899E-01    1.5215916958E-01    1.5052318925E-01
+    1.4890351185E-01    1.4730014470E-01    1.4571299418E-01    1.4414191777E-01
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+    1.3652166150E-01    1.3504371864E-01    1.3358084287E-01    1.3213274126E-01
+    1.3069933852E-01    1.2928059049E-01    1.2787636726E-01    1.2648653280E-01
+    1.2511094500E-01    1.2374925654E-01    1.2240153509E-01    1.2106767199E-01
+    1.1974754122E-01    1.1844101111E-01    1.1714790573E-01    1.1586795901E-01
+    1.1460122570E-01    1.1334758946E-01    1.1210692875E-01    1.1087911676E-01
+    1.0966394977E-01    1.0846124385E-01    1.0727102031E-01    1.0609316735E-01
+    1.0492756835E-01    1.0377410180E-01    1.0263255255E-01    1.0150278562E-01
+    1.0038480389E-01    9.9278500447E-02    9.8183763925E-02    9.7100478444E-02
+    9.6028432293E-02    9.4967508473E-02    9.3917705773E-02    9.2878922457E-02
+    9.1851052651E-02    9.0833986319E-02    8.9827528688E-02    8.8831552345E-02
+    8.7846065260E-02    8.6870971036E-02    8.5906169457E-02    8.4951556467E-02
+    8.4006966500E-02    8.3072236102E-02    8.2147394261E-02    8.1232350020E-02
+    8.0327008904E-02    7.9431272897E-02    7.8545016726E-02    7.7668018324E-02
+    7.6800337790E-02    7.5941889642E-02    7.5092585159E-02    7.4252332365E-02
+    7.3421036006E-02    7.2598456468E-02    7.1784632926E-02    7.0979505328E-02
+    7.0182990668E-02    6.9395002947E-02    6.8615453158E-02    6.7844164956E-02
+    6.7081066804E-02    6.6326155623E-02    6.5579354036E-02    6.4840581914E-02
+    6.4109756369E-02    6.3386772698E-02    6.2671434114E-02    6.1963799697E-02
+    6.1263797563E-02    6.0571353310E-02    5.9886390005E-02    5.9208828172E-02
+    5.8538494516E-02    5.7875354808E-02    5.7219394787E-02    5.6570545597E-02
+    5.5928736066E-02    5.5293892695E-02    5.4665930294E-02    5.4044654068E-02
+    5.3430128362E-02    5.2822289661E-02    5.2221072334E-02    5.1626408623E-02
+    5.1038228629E-02    5.0456404756E-02    4.9880848518E-02    4.9311577428E-02
+    4.8748531156E-02    4.8191647429E-02    4.7640862026E-02    4.7096108760E-02
+    4.6557232321E-02    4.6024221292E-02    4.5497059046E-02    4.4975688530E-02
+    4.4460050914E-02    4.3950085579E-02    4.3445730110E-02    4.2946814529E-02
+    4.2453377284E-02    4.1965380062E-02    4.1482769137E-02    4.1005489153E-02
+    4.0533483123E-02    4.0066692412E-02    3.9604943629E-02    3.9148300787E-02
+    3.8696715386E-02    3.8250137031E-02    3.7808513838E-02    3.7371792434E-02
+    3.6939915270E-02    3.6512723217E-02    3.6090276509E-02    3.5672529401E-02
+    3.5259434800E-02    3.4850944261E-02    3.4447007976E-02    3.4047574768E-02
+    3.3652492114E-02    3.3261813874E-02    3.2875500714E-02    3.2493508792E-02
+    3.2115793029E-02    3.1742307110E-02
+ </PP_RHOATOM>
+</UPF>
diff --git a/tests/data/abacus.in/INPUT b/tests/data/abacus.in/INPUT
new file mode 100644
index 000000000..e6fce1bcf
--- /dev/null
+++ b/tests/data/abacus.in/INPUT
@@ -0,0 +1,19 @@
+INPUT_PARAMETERS
+
+calculation relax
+atom_file           STRU
+kpoint_file         KPT
+pseudo_dir ./
+ntype 2
+symmetry 1
+ecutwfc 90
+
+npool 4
+charge_extrap second-order
+mixing_type pulay
+mixing_beta 0.4
+dr2 1e-6
+nstep 3
+force_thr_ev 0.02
+move_method cg
+out_stru 0
diff --git a/tests/data/abacus.in/INPUT.md b/tests/data/abacus.in/INPUT.md
new file mode 100644
index 000000000..f9d59da2b
--- /dev/null
+++ b/tests/data/abacus.in/INPUT.md
@@ -0,0 +1,19 @@
+INPUT_PARAMETERS
+
+calculation md
+atom_file           STRU
+kpoint_file         KPT
+pseudo_dir ./
+ntype 2
+symmetry 1
+ecutwfc 90
+
+npool 4
+charge_extrap second-order
+mixing_type pulay
+mixing_beta 0.4
+dr2 1e-6
+nstep 1
+force_thr_ev 0.02
+move_method cg
+out_stru 0
diff --git a/tests/data/abacus.in/KPT b/tests/data/abacus.in/KPT
new file mode 100644
index 000000000..8f0b0b445
--- /dev/null
+++ b/tests/data/abacus.in/KPT
@@ -0,0 +1,4 @@
+K_POINTS
+0
+Gamma
+10 10 10 0 0 0
diff --git a/tests/data/abacus.in/W_ONCV_PBE-1.0.upf b/tests/data/abacus.in/W_ONCV_PBE-1.0.upf
new file mode 100644
index 000000000..0052acf50
--- /dev/null
+++ b/tests/data/abacus.in/W_ONCV_PBE-1.0.upf
@@ -0,0 +1,1891 @@
+<UPF version="2.0.1">
+  <PP_INFO>
+
+ This pseudopotential file has been produced using the code
+ ONCVPSP  (Optimized Norm-Conservinng Vanderbilt PSeudopotential)
+ scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann
+ The code is available through a link at URL www.mat-simresearch.com.
+ Documentation with the package provides a full discription of the
+ input data below.
+
+
+ While it is not required under the terms of the GNU GPL, it is
+ suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013)
+ in any publication using these pseudopotentials.
+
+
+ Copyright 2015 The Regents of the University of California
+ 
+ This work is licensed under the Creative Commons Attribution-ShareAlike 
+ 4.0 International License. To view a copy of this license, visit 
+ http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to 
+ Creative Commons, PO Box 1866, Mountain View, CA 94042, USA.
+ 
+ This pseudopotential is part of the Schlipf-Gygi norm-conserving 
+ pseudopotential library. Its construction parameters were tuned to 
+ reproduce materials of a training set with very high accuracy and 
+ should be suitable as a general purpose pseudopotential to treat a 
+ variety of different compounds. For details of the construction and 
+ testing of the pseudopotential please refer to:
+ 
+ [insert reference to paper here]
+ 
+ We kindly ask that you include this reference in all publications 
+ associated to this pseudopotential.
+
+
+    <PP_INPUTFILE>
+# ATOM AND REFERENCE CONFIGURATION
+# atsym  z    nc    nv    iexc   psfile
+  W 74.00     9     5     4      upf
+#
+#   n    l    f        energy (Ha)
+    1    0    2.00
+    2    0    2.00
+    2    1    6.00
+    3    0    2.00
+    3    1    6.00
+    3    2   10.00
+    4    0    2.00
+    4    1    6.00
+    4    2   10.00
+    4    3   14.00
+    5    0    2.00
+    5    1    6.00
+    6    0    2.00
+    5    2    4.00
+#
+# PSEUDOPOTENTIAL AND OPTIMIZATION
+# lmax
+    3
+#
+#   l,   rc,     ep,   ncon, nbas, qcut
+    0   2.14508  -2.90589    5    8   7.75777
+    1   2.19687  -1.58765    5    8   7.39083
+    2   1.90387  -0.16465    5    8   8.12535
+    3   3.03164  -1.22033    5    8   7.15988
+#
+# LOCAL POTENTIAL
+# lloc, lpopt,  rc(5),   dvloc0
+    4    5   1.64995      0.00000
+#
+# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs
+# l, nproj, debl
+    0    2   2.69594
+    1    2   1.53763
+    2    2   1.03812
+    3    2   1.31707
+#
+# MODEL CORE CHARGE
+# icmod, fcfact
+    0   0.00000
+#
+# LOG DERIVATIVE ANALYSIS
+# epsh1, epsh2, depsh
+   -5.00    3.00    0.02
+#
+# OUTPUT GRID
+# rlmax, drl
+    6.00    0.01
+#
+# TEST CONFIGURATIONS
+# ncnf
+    0
+# nvcnf
+#   n    l    f
+    </PP_INPUTFILE>
+  </PP_INFO>
+  <!--                               -->
+  <!-- END OF HUMAN READABLE SECTION -->
+  <!--                               -->
+    <PP_HEADER
+       generated="Generated using ONCVPSP code by D. R. Hamann"
+       author="Martin Schlipf and Francois Gygi"
+       date="150105"
+       comment=""
+       element="W "
+       pseudo_type="NC"
+       relativistic="scalar"
+       is_ultrasoft="F"
+       is_paw="F"
+       is_coulomb="F"
+       has_so="F"
+       has_wfc="F"
+       has_gipaw="F"
+       core_correction="F"
+       functional="PBE"
+       z_valence="   28.00"
+       total_psenergy="  -2.71563779769E+02"
+       rho_cutoff="   6.01000000000E+00"
+       l_max="3"
+       l_local="-1"
+       mesh_size="   602"
+       number_of_wfc="0"
+       number_of_proj="8"/>
+ <PP_MESH>
+   <PP_R type="real"  size=" 602" columns="8">
+    0.0000    0.0100    0.0200    0.0300    0.0400    0.0500    0.0600    0.0700
+    0.0800    0.0900    0.1000    0.1100    0.1200    0.1300    0.1400    0.1500
+    0.1600    0.1700    0.1800    0.1900    0.2000    0.2100    0.2200    0.2300
+    0.2400    0.2500    0.2600    0.2700    0.2800    0.2900    0.3000    0.3100
+    0.3200    0.3300    0.3400    0.3500    0.3600    0.3700    0.3800    0.3900
+    0.4000    0.4100    0.4200    0.4300    0.4400    0.4500    0.4600    0.4700
+    0.4800    0.4900    0.5000    0.5100    0.5200    0.5300    0.5400    0.5500
+    0.5600    0.5700    0.5800    0.5900    0.6000    0.6100    0.6200    0.6300
+    0.6400    0.6500    0.6600    0.6700    0.6800    0.6900    0.7000    0.7100
+    0.7200    0.7300    0.7400    0.7500    0.7600    0.7700    0.7800    0.7900
+    0.8000    0.8100    0.8200    0.8300    0.8400    0.8500    0.8600    0.8700
+    0.8800    0.8900    0.9000    0.9100    0.9200    0.9300    0.9400    0.9500
+    0.9600    0.9700    0.9800    0.9900    1.0000    1.0100    1.0200    1.0300
+    1.0400    1.0500    1.0600    1.0700    1.0800    1.0900    1.1000    1.1100
+    1.1200    1.1300    1.1400    1.1500    1.1600    1.1700    1.1800    1.1900
+    1.2000    1.2100    1.2200    1.2300    1.2400    1.2500    1.2600    1.2700
+    1.2800    1.2900    1.3000    1.3100    1.3200    1.3300    1.3400    1.3500
+    1.3600    1.3700    1.3800    1.3900    1.4000    1.4100    1.4200    1.4300
+    1.4400    1.4500    1.4600    1.4700    1.4800    1.4900    1.5000    1.5100
+    1.5200    1.5300    1.5400    1.5500    1.5600    1.5700    1.5800    1.5900
+    1.6000    1.6100    1.6200    1.6300    1.6400    1.6500    1.6600    1.6700
+    1.6800    1.6900    1.7000    1.7100    1.7200    1.7300    1.7400    1.7500
+    1.7600    1.7700    1.7800    1.7900    1.8000    1.8100    1.8200    1.8300
+    1.8400    1.8500    1.8600    1.8700    1.8800    1.8900    1.9000    1.9100
+    1.9200    1.9300    1.9400    1.9500    1.9600    1.9700    1.9800    1.9900
+    2.0000    2.0100    2.0200    2.0300    2.0400    2.0500    2.0600    2.0700
+    2.0800    2.0900    2.1000    2.1100    2.1200    2.1300    2.1400    2.1500
+    2.1600    2.1700    2.1800    2.1900    2.2000    2.2100    2.2200    2.2300
+    2.2400    2.2500    2.2600    2.2700    2.2800    2.2900    2.3000    2.3100
+    2.3200    2.3300    2.3400    2.3500    2.3600    2.3700    2.3800    2.3900
+    2.4000    2.4100    2.4200    2.4300    2.4400    2.4500    2.4600    2.4700
+    2.4800    2.4900    2.5000    2.5100    2.5200    2.5300    2.5400    2.5500
+    2.5600    2.5700    2.5800    2.5900    2.6000    2.6100    2.6200    2.6300
+    2.6400    2.6500    2.6600    2.6700    2.6800    2.6900    2.7000    2.7100
+    2.7200    2.7300    2.7400    2.7500    2.7600    2.7700    2.7800    2.7900
+    2.8000    2.8100    2.8200    2.8300    2.8400    2.8500    2.8600    2.8700
+    2.8800    2.8900    2.9000    2.9100    2.9200    2.9300    2.9400    2.9500
+    2.9600    2.9700    2.9800    2.9900    3.0000    3.0100    3.0200    3.0300
+    3.0400    3.0500    3.0600    3.0700    3.0800    3.0900    3.1000    3.1100
+    3.1200    3.1300    3.1400    3.1500    3.1600    3.1700    3.1800    3.1900
+    3.2000    3.2100    3.2200    3.2300    3.2400    3.2500    3.2600    3.2700
+    3.2800    3.2900    3.3000    3.3100    3.3200    3.3300    3.3400    3.3500
+    3.3600    3.3700    3.3800    3.3900    3.4000    3.4100    3.4200    3.4300
+    3.4400    3.4500    3.4600    3.4700    3.4800    3.4900    3.5000    3.5100
+    3.5200    3.5300    3.5400    3.5500    3.5600    3.5700    3.5800    3.5900
+    3.6000    3.6100    3.6200    3.6300    3.6400    3.6500    3.6600    3.6700
+    3.6800    3.6900    3.7000    3.7100    3.7200    3.7300    3.7400    3.7500
+    3.7600    3.7700    3.7800    3.7900    3.8000    3.8100    3.8200    3.8300
+    3.8400    3.8500    3.8600    3.8700    3.8800    3.8900    3.9000    3.9100
+    3.9200    3.9300    3.9400    3.9500    3.9600    3.9700    3.9800    3.9900
+    4.0000    4.0100    4.0200    4.0300    4.0400    4.0500    4.0600    4.0700
+    4.0800    4.0900    4.1000    4.1100    4.1200    4.1300    4.1400    4.1500
+    4.1600    4.1700    4.1800    4.1900    4.2000    4.2100    4.2200    4.2300
+    4.2400    4.2500    4.2600    4.2700    4.2800    4.2900    4.3000    4.3100
+    4.3200    4.3300    4.3400    4.3500    4.3600    4.3700    4.3800    4.3900
+    4.4000    4.4100    4.4200    4.4300    4.4400    4.4500    4.4600    4.4700
+    4.4800    4.4900    4.5000    4.5100    4.5200    4.5300    4.5400    4.5500
+    4.5600    4.5700    4.5800    4.5900    4.6000    4.6100    4.6200    4.6300
+    4.6400    4.6500    4.6600    4.6700    4.6800    4.6900    4.7000    4.7100
+    4.7200    4.7300    4.7400    4.7500    4.7600    4.7700    4.7800    4.7900
+    4.8000    4.8100    4.8200    4.8300    4.8400    4.8500    4.8600    4.8700
+    4.8800    4.8900    4.9000    4.9100    4.9200    4.9300    4.9400    4.9500
+    4.9600    4.9700    4.9800    4.9900    5.0000    5.0100    5.0200    5.0300
+    5.0400    5.0500    5.0600    5.0700    5.0800    5.0900    5.1000    5.1100
+    5.1200    5.1300    5.1400    5.1500    5.1600    5.1700    5.1800    5.1900
+    5.2000    5.2100    5.2200    5.2300    5.2400    5.2500    5.2600    5.2700
+    5.2800    5.2900    5.3000    5.3100    5.3200    5.3300    5.3400    5.3500
+    5.3600    5.3700    5.3800    5.3900    5.4000    5.4100    5.4200    5.4300
+    5.4400    5.4500    5.4600    5.4700    5.4800    5.4900    5.5000    5.5100
+    5.5200    5.5300    5.5400    5.5500    5.5600    5.5700    5.5800    5.5900
+    5.6000    5.6100    5.6200    5.6300    5.6400    5.6500    5.6600    5.6700
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+    7.7708286539E-02    7.6841922133E-02
+ </PP_RHOATOM>
+</UPF>
diff --git a/tests/data/abacus.out/box.raw b/tests/data/abacus.out/box.raw
new file mode 100644
index 000000000..113faa567
--- /dev/null
+++ b/tests/data/abacus.out/box.raw
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diff --git a/tests/data/abacus.out/coord.raw b/tests/data/abacus.out/coord.raw
new file mode 100644
index 000000000..e7cdddd7b
--- /dev/null
+++ b/tests/data/abacus.out/coord.raw
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diff --git a/tests/data/abacus.out/energy.raw b/tests/data/abacus.out/energy.raw
new file mode 100644
index 000000000..d6e8aa5d7
--- /dev/null
+++ b/tests/data/abacus.out/energy.raw
@@ -0,0 +1,9 @@
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diff --git a/tests/data/abacus.out/force.raw b/tests/data/abacus.out/force.raw
new file mode 100644
index 000000000..4144adc07
--- /dev/null
+++ b/tests/data/abacus.out/force.raw
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diff --git a/tests/data/abacus.out/type.raw b/tests/data/abacus.out/type.raw
new file mode 100644
index 000000000..0b21c0d0e
--- /dev/null
+++ b/tests/data/abacus.out/type.raw
@@ -0,0 +1,5 @@
+0
+0
+0
+0
+1
diff --git a/tests/data/abacus.out/type_map.raw b/tests/data/abacus.out/type_map.raw
new file mode 100644
index 000000000..35025b8b1
--- /dev/null
+++ b/tests/data/abacus.out/type_map.raw
@@ -0,0 +1,2 @@
+H
+C
diff --git a/tests/data/abacus.out/virial.raw b/tests/data/abacus.out/virial.raw
new file mode 100644
index 000000000..81d860769
--- /dev/null
+++ b/tests/data/abacus.out/virial.raw
@@ -0,0 +1,9 @@
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diff --git a/tests/data/ch4.json b/tests/data/ch4.json
new file mode 100644
index 000000000..7f3a74933
--- /dev/null
+++ b/tests/data/ch4.json
@@ -0,0 +1,26 @@
+{
+    "init_fp_style":    "ABACUS",
+    "stages":           [1, 2, 3, 4],
+    "super_cell":	[1, 1, 1],
+    "_comment":         "if from_poscar = true, the cell_type and super_cell keys are actually useless",
+    "cell_type": "fcc",
+    "elements":		["H","C"],
+    "atom_masses":      [1, 12],
+    "_comment":         "if from_poscar = false, you have to set atom_masse.",
+    "out_dir":          "./",
+    "from_poscar":	true,
+    "from_poscar_path":	"./STRU",
+    "potcars":		["./H_ONCV_PBE-1.0.upf", "./C_ONCV_PBE-1.0.upf"],
+    "relax_incar": 	"./INPUT",
+    "relax_kspacing": 10,
+    "md_incar" : 	"./INPUT.md",
+    "md_kspacing": 10,
+    "scale":		[0.95],
+    "skip_relax":	false,
+    "pert_numb":	2,
+    "md_nstep" : 	3,
+    "pert_box":		0.03,
+    "pert_atom":	0.01,
+    "coll_ndata":	10,
+    "_comment":		"that's all"
+}
diff --git a/tests/data/context.py b/tests/data/context.py
index 5d99787a5..b1d625352 100644
--- a/tests/data/context.py
+++ b/tests/data/context.py
@@ -3,6 +3,6 @@
 from dpgen.data.gen import *
 
 param_file = 'al.json'
-
+abacus_param_file = 'ch4.json'
 def setUpModule():
     os.chdir(os.path.abspath(os.path.dirname(__file__)))
diff --git a/tests/data/context_bulk.py b/tests/data/context_bulk.py
index 9696a6b9b..1a46b37bd 100644
--- a/tests/data/context_bulk.py
+++ b/tests/data/context_bulk.py
@@ -3,4 +3,4 @@
 from dpgen.data.gen import *
 
 param_file = 'alloy.json'
-
+abacus_param_file = 'CuW.json'
diff --git a/tests/data/out_data_02_md_abacus/02.md/sys-0004-0001/scale-0.950/000000/INPUT b/tests/data/out_data_02_md_abacus/02.md/sys-0004-0001/scale-0.950/000000/INPUT
new file mode 100644
index 000000000..c3181c397
--- /dev/null
+++ b/tests/data/out_data_02_md_abacus/02.md/sys-0004-0001/scale-0.950/000000/INPUT
@@ -0,0 +1,20 @@
+INPUT_PARAMETERS
+
+calculation md
+atom_file           STRU
+kpoint_file         KPT
+pseudo_dir ./
+ntype 2
+symmetry 1
+ecutwfc 90
+
+npool 1
+
+mixing_type pulay
+mixing_beta 0.4
+
+nstep 3
+force_thr_ev 0.02
+#move_method cg
+out_stru 0
+stress 1
diff --git a/tests/data/out_data_02_md_abacus/02.md/sys-0004-0001/scale-0.950/000000/OUT.ABACUS/INPUT b/tests/data/out_data_02_md_abacus/02.md/sys-0004-0001/scale-0.950/000000/OUT.ABACUS/INPUT
new file mode 100644
index 000000000..63bd0ed40
--- /dev/null
+++ b/tests/data/out_data_02_md_abacus/02.md/sys-0004-0001/scale-0.950/000000/OUT.ABACUS/INPUT
@@ -0,0 +1,263 @@
+INPUT_PARAMETERS
+#Parameters (1.General)
+suffix              ABACUS #the name of main output directory
+latname             test #the name of lattice name
+atom_file           STRU #the filename of file containing atom positions
+kpoint_file         KPT #the name of file containing k points
+pseudo_dir          .// #the directory containing pseudo files
+orbital_dir          #the directory containing orbital files
+pseudo_type         auto #the type pseudo files
+pseudo_rcut         15 #cut-off radius for radial integration
+renormwithmesh      0 #0: use our own mesh to do radial renormalization; 1: use mesh as in QE
+lmaxmax             2 #maximum of l channels used
+dft_functional      none #exchange correlation functional
+calculation         md #test; scf; relax; nscf; ienvelope; istate;
+ntype               2 #atom species number
+nspin               1 #1: single spin; 2: up and down spin; 4: noncollinear spin
+nbands              0 #number of bands
+nbands_sto          0 #number of stochastic bands
+nbands_istate       5 #number of bands around Fermi level for istate calulation
+nche_sto            0 #number of orders for Chebyshev expansion in stochastic DFT
+symmetry            0 #turn symmetry on or off
+set_vel             0 #read velocity from STRU or not
+symmetry_prec       1e-05 #accuracy for symmetry
+nelec               0 #input number of electrons
+tot_magnetization   0 #total magnetization of the system
+
+#Parameters (2.PW)
+ecutwfc             90 ##energy cutoff for wave functions
+diago_cg_maxiter    50 #max iteration number for cg
+diago_cg_prec       1 #diago_cg_prec
+ethr                0.01 #threshold for eigenvalues is cg electron iterations
+dr2                 1e-09 #charge density error
+start_wfc           atomic #start wave functions are from 'atomic' or 'file'
+start_charge        atomic #start charge is from 'atomic' or file
+charge_extrap       atomic #atomic; first-order; second-order; dm:coefficients of SIA
+out_charge          0 #>0 output charge density for selected electron steps
+out_potential       0 #output realspace potential
+out_wf              0 #output wave functions
+out_dos             0 #output energy and dos
+out_band            0 #output energy and band structure
+restart_save        0 #print to disk every step for restart
+restart_load        0 #restart from disk
+read_file_dir       auto #directory of files for reading
+nx                  0 #number of points along x axis for FFT grid
+ny                  0 #number of points along y axis for FFT grid
+nz                  0 #number of points along z axis for FFT grid
+cell_factor         1.2 #used in the construction of the pseudopotential tables
+
+#Parameters (3.Relaxation)
+ks_solver           cg #cg; dav; lapack; genelpa; hpseps; scalapack_gvx
+niter               40 ##number of electron iterations
+force_set           0 #output the force_set or not
+nstep               3 #number of ion iteration steps
+out_stru            0 #output the structure files after each ion step
+force_thr           0.00077787 #force threshold, unit: Ry/Bohr
+force_thr_ev        0.02 #force threshold, unit: eV/Angstrom
+force_thr_ev2       0 #force invalid threshold, unit: eV/Angstrom
+cg_threshold        0.5 #threshold for switching from cg to bfgs, unit: eV/Angstrom
+stress_thr          0.01 #stress threshold
+press1              0 #target pressure, unit: KBar
+press2              0 #target pressure, unit: KBar
+press3              0 #target pressure, unit: KBar
+bfgs_w1             0.01 #wolfe condition 1 for bfgs
+bfgs_w2             0.5 #wolfe condition 2 for bfgs
+trust_radius_max    0.8 #maximal trust radius, unit: Bohr
+trust_radius_min    1e-05 #minimal trust radius, unit: Bohr
+trust_radius_ini    0.5 #initial trust radius, unit: Bohr
+stress              1 #calculate the stress or not
+fixed_axes          None #which axes are fixed
+move_method         cg #bfgs; sd; cg; cg_bfgs;
+out_level           m #ie(for electrons); i(for ions);
+out_dm              0 #>0 output density matrix
+out_descriptor      0 #>0 compute descriptor for deepks
+lmax_descriptor     2 #>0 lmax used in descriptor for deepks
+
+#Parameters (4.LCAO)
+basis_type          pw #PW; LCAO in pw; LCAO
+new_dm              1 #Type of density matrix; 0: old 1: new
+search_radius       -1 #input search radius (Bohr)
+search_pbc          1 #input periodic boundary condition
+lcao_ecut           0 #energy cutoff for LCAO
+lcao_dk             0.01 #delta k for 1D integration in LCAO
+lcao_dr             0.01 #delta r for 1D integration in LCAO
+lcao_rmax           30 #max R for 1D two-center integration table
+out_hs              0 #output H and S matrix
+out_hs2             0 #output H(R) and S(R) matrix
+out_r               0 #output r(R) matrix
+out_lowf            0 #ouput LCAO wave functions
+bx                  1 #division of an element grid in FFT grid along x
+by                  1 #division of an element grid in FFT grid along y
+bz                  1 #division of an element grid in FFT grid along z
+
+#Parameters (5.Smearing)
+smearing            fixed #type of smearing: gauss; fd; fixed; mp; mp2; mv
+sigma               0.01 #energy range for smearing
+
+#Parameters (6.Charge Mixing)
+mixing_type         pulay #plain; kerker; pulay; pulay-kerker; broyden
+mixing_beta         0.4 #mixing parameter: 0 means no new charge
+mixing_ndim         8 #mixing dimension in pulay
+mixing_gg0          0 #mixing parameter in kerker
+
+#Parameters (7.DOS)
+dos_emin_ev         -15 #minimal range for dos
+dos_emax_ev         15 #maximal range for dos
+dos_edelta_ev       0.01 #delta energy for dos
+dos_scale           0.01 #scale dos range by
+dos_sigma           0.07 #gauss b coefficeinet(default=0.07)
+
+#Parameters (8.Technique)
+gamma_only          0 #gamma only, only used in LCAO basis
+diago_proc          8 #number of proc used to diago
+npool               1 #number of pools for k points, pw only
+mem_saver           0 #memory saver for many k points used
+printe              100 #print band energy for selectively ionic steps
+
+#Parameters (9.SIAO)
+selinv_npole        40 #number of selected poles
+selinv_temp         2000 #temperature for Fermi-Dirac distribution
+selinv_gap          0 #supposed gap in the calculation
+selinv_deltae       2 #expected energy range
+selinv_mu           -1 #chosen mu as Fermi energy
+selinv_threshold    0.001 #threshold for calculated electron number
+selinv_niter        50 #max number of steps to update mu
+
+#Parameters (10.Molecular dynamics)
+md_mdtype           1 #choose ensemble
+md_potential        FP #choose potential
+md_dt               1 #time step
+mnhc                4 #number of Nose-Hoover chains
+md_qmass            1 #mass of thermostat
+md_tfirst           0 #temperature first
+md_tlast            0 #temperature last
+md_dumpmdfred       1 #The period to dump MD information for monitoring and restarting MD
+md_mdoutpath        mdoutput #output path of md
+md_rstmd            0 #whether restart
+md_fixtemperature   1 #period to change temperature
+md_ediff            0.0001 #parameter for constraining total energy change
+md_ediffg           0.001 #parameter for constraining max force change
+NVT_tau             0 #parameter for adjust effect of thermostat
+NVT_control         1 #choose which thermostat used in NVT ensemble
+rcut_lj             8.5 #cutoff radius of LJ potential
+epsilon_lj          0.01032 #the value of epsilon for LJ potential
+sigma_lj            3.405 #the value of sigma for LJ potential
+
+#Parameters (11.Efield)
+efield              0 #add electric field
+edir                1 #add electric field
+emaxpos             0.5 #maximal position of efield [0,1)
+eopreg              0.1 #where sawlike potential decrease
+eamp                0.001 #amplitute of the efield, unit is a.u.
+eamp_v              0.05144 #amplitute of the efield, unit is V/A
+
+#Parameters (12.Test)
+out_alllog          0 #output information for each processor, when parallel
+nurse               0 #for coders
+colour              0 #for coders, make their live colourful
+t_in_h              1 #calculate the kinetic energy or not
+vl_in_h             1 #calculate the local potential or not
+vnl_in_h            1 #calculate the nonlocal potential or not
+vh_in_h             1 #calculate the hartree potential or not
+vxc_in_h            1 #calculate the xc potential or not
+vion_in_h           1 #calculate the local ionic potential or not
+test_force          0 #test the force
+test_stress         0 #test the force
+
+#Parameters (13.Other Methods)
+mlwf_flag           0 #turn MLWF on or off
+opt_epsilon2        0 #calculate the dielectic function
+opt_nbands          0 #number of bands for optical calculation
+
+#Parameters (14.VdW Correction)
+vdw_method          none #the method of calculating vdw (none ; d2 ; d3_0 ; d3_bj
+vdw_s6              default #scale parameter of d2/d3_0/d3_bj
+vdw_s8              default #scale parameter of d3_0/d3_bj
+vdw_a1              default #damping parameter of d3_0/d3_bj
+vdw_a2              default #damping parameter of d3_bj
+vdw_d               20 #damping parameter of d2
+vdw_abc             0 #third-order term?
+vdw_C6_file         default #filename of C6
+vdw_C6_unit         Jnm6/mol #unit of C6, Jnm6/mol or eVA6
+vdw_R0_file         default #filename of R0
+vdw_R0_unit         A #unit of R0, A or Bohr
+vdw_model           radius #expression model of periodic structure, radius or period
+vdw_radius          default #radius cutoff for periodic structure
+vdw_radius_unit     Bohr #unit of radius cutoff for periodic structure
+vdw_cn_thr          40 #radius cutoff for cn
+vdw_cn_thr_unit     Bohr #unit of cn_thr, Bohr or Angstrom
+vdw_period          3 3 3 #periods of periodic structure
+
+#Parameters (15.spectrum)
+spectral_type       None #the type of the calculated spectrum
+spectral_method     0 #0: tddft(linear response)
+kernel_type         rpa #the kernel type: rpa, tdlda ...
+eels_method         0 #0: hilbert_transform method; 1: standard method
+absorption_method   0 #0: vasp's method  1: pwscf's method
+system              bulk #the calculate system
+eta                 0.05 #eta(Ry)
+domega              0.01 #domega(Ry)
+nomega              300 #nomega
+ecut_chi            1 #the dimension of chi matrix
+q_start             0.1   0.1   0.1  #the position of the first q point in direct coordinate
+q_direction         1   0   0  #the q direction
+nq                  1 #the total number of qpoints for calculation
+out_epsilon         1 #output epsilon or not
+out_chi             0 #output chi or not
+out_chi0            0 #output chi0 or not
+fermi_level         0 #the change of the fermi_level(Ry)
+coulomb_cutoff      0 # turn on the coulomb_cutoff or not
+kmesh_interpolation 0 #calculting <i,0|j,R>
+qcar                0   0   0  #(unit: 2PI/lat0)
+ocp                 0 #change occupation or not
+ocp_set             none #set occupation
+lcao_box            10   10   10  #the scale for searching the existence of the overlap <i,0|j,R>
+ mulliken           0 # mulliken  charge or not
+intrasmear          0 #Eta
+shift               0 #shift
+metalcalc           0 #metal or not
+eps_degauss         0.01 #degauss in calculating epsilon0
+noncolin            0 #using non-collinear-spin
+lspinorb            0 #consider the spin-orbit interaction
+
+#Parameters (17.exx)
+exx_hybrid_type     no #no, hf, pbe0, hse or opt_orb
+exx_hybrid_alpha    0.25 #
+exx_hse_omega       0.11 #
+exx_separate_loop   1 #0 or 1
+exx_hybrid_step     100 #
+exx_lambda          0.3 #
+exx_pca_threshold   0 #
+exx_c_threshold     0 #
+exx_v_threshold     0 #
+exx_dm_threshold    0 #
+exx_schwarz_threshold0 #
+exx_cauchy_threshold0 #
+exx_ccp_threshold   1e-08 #
+exx_ccp_rmesh_times 10 #
+exx_distribute_type htime #htime or kmeans1 or kmeans2
+exx_opt_orb_lmax    0 #
+exx_opt_orb_ecut    0 #
+exx_opt_orb_tolerence0 #
+
+#Parameters (17.tddft)
+tddft               0 #calculate tddft or not
+td_dr2              1e-09 #threshold for electronic iteration of tddft
+td_dt               0.02 #time of ion step
+td_force_dt         0.02 #time of force change
+td_val_elec_01      1 #td_val_elec_01
+td_val_elec_02      1 #td_val_elec_02
+td_val_elec_03      1 #td_val_elec_03
+td_vext             0 #add extern potential or not
+td_vext_dire        1 #extern potential direction
+td_timescale        0.5 #extern potential td_timescale
+td_vexttype         1 #extern potential type
+td_vextout          0 #output extern potential or not
+td_dipoleout        0 #output dipole or not
+
+#Parameters (18.berry_wannier)
+berry_phase         0 #calculate berry phase or not
+gdir                3 #calculate the polarization in the direction of the lattice std::vector
+towannier90         0 #use wannier90 code interface or not
+nnkpfile            seedname.nnkp #the wannier90 code nnkp file name
+wannier_spin        up #calculate spin in wannier90 code interface
diff --git a/tests/data/out_data_02_md_abacus/02.md/sys-0004-0001/scale-0.950/000000/OUT.ABACUS/STRU_MD b/tests/data/out_data_02_md_abacus/02.md/sys-0004-0001/scale-0.950/000000/OUT.ABACUS/STRU_MD
new file mode 100644
index 000000000..ab99de324
--- /dev/null
+++ b/tests/data/out_data_02_md_abacus/02.md/sys-0004-0001/scale-0.950/000000/OUT.ABACUS/STRU_MD
@@ -0,0 +1,27 @@
+ATOMIC_SPECIES
+H 1.008 H_ONCV_PBE-1.0.upf
+C 12.01 C_ONCV_PBE-1.0.upf
+
+LATTICE_CONSTANT
+1.88972612546
+
+LATTICE_VECTORS
+9.50000379042 0 0 #latvec1
+0 9.50000379042 0 #latvec2
+0 0 9.50000379042 #latvec3
+
+ATOMIC_POSITIONS
+Direct
+
+H #label
+0 #magnetism
+4 #number of atoms
+0.540930980325 0.402075031383 0.353895874486 1 1 1 0 0 0
+0.385586980814 0.481402417362 0.437898545951 1 1 1 0 0 0
+0.556131217776 0.57347946396 0.442495090138 1 1 1 0 0 0
+0.530202220323 0.412321251956 0.546677526283 1 1 1 0 0 0
+
+C #label
+0 #magnetism
+1 #number of atoms
+0.503163091902 0.467364749224 0.445258850036 1 1 1 0 0 0
diff --git a/tests/data/out_data_02_md_abacus/02.md/sys-0004-0001/scale-0.950/000000/OUT.ABACUS/STRU_READIN_ADJUST.cif b/tests/data/out_data_02_md_abacus/02.md/sys-0004-0001/scale-0.950/000000/OUT.ABACUS/STRU_READIN_ADJUST.cif
new file mode 100644
index 000000000..779ef9f3b
--- /dev/null
+++ b/tests/data/out_data_02_md_abacus/02.md/sys-0004-0001/scale-0.950/000000/OUT.ABACUS/STRU_READIN_ADJUST.cif
@@ -0,0 +1,24 @@
+data_test
+
+_audit_creation_method generated by ABACUS
+
+_cell_length_a 9.5
+_cell_length_b 9.5
+_cell_length_c 9.5
+_cell_angle_alpha 90
+_cell_angle_beta 90
+_cell_angle_gamma 90
+
+_symmetry_space_group_name_H-M 
+_symmetry_Int_Tables_number 
+
+loop_
+_atom_site_label
+_atom_site_fract_x
+_atom_site_fract_y
+_atom_site_fract_z
+H 0.536573 0.40961 0.364448
+H 0.39961 0.479693 0.438774
+H 0.549844 0.56087 0.442817
+H 0.527061 0.418728 0.53486
+C 0.503135 0.467401 0.445266
diff --git a/tests/data/out_data_02_md_abacus/02.md/sys-0004-0001/scale-0.950/000000/OUT.ABACUS/md_pos_1.cif b/tests/data/out_data_02_md_abacus/02.md/sys-0004-0001/scale-0.950/000000/OUT.ABACUS/md_pos_1.cif
new file mode 100644
index 000000000..e09204a1c
--- /dev/null
+++ b/tests/data/out_data_02_md_abacus/02.md/sys-0004-0001/scale-0.950/000000/OUT.ABACUS/md_pos_1.cif
@@ -0,0 +1,24 @@
+data_test
+
+_audit_creation_method generated by ABACUS
+
+_cell_length_a 9.5
+_cell_length_b 9.5
+_cell_length_c 9.5
+_cell_angle_alpha 90
+_cell_angle_beta 90
+_cell_angle_gamma 90
+
+_symmetry_space_group_name_H-M 
+_symmetry_Int_Tables_number 
+
+loop_
+_atom_site_label
+_atom_site_fract_x
+_atom_site_fract_y
+_atom_site_fract_z
+H 0.537248 0.408441 0.36281
+H 0.397411 0.479958 0.438637
+H 0.550825 0.562842 0.442767
+H 0.527549 0.417732 0.5367
+C 0.50314 0.467395 0.445265
diff --git a/tests/data/out_data_02_md_abacus/02.md/sys-0004-0001/scale-0.950/000000/OUT.ABACUS/md_pos_2.cif b/tests/data/out_data_02_md_abacus/02.md/sys-0004-0001/scale-0.950/000000/OUT.ABACUS/md_pos_2.cif
new file mode 100644
index 000000000..99311ee37
--- /dev/null
+++ b/tests/data/out_data_02_md_abacus/02.md/sys-0004-0001/scale-0.950/000000/OUT.ABACUS/md_pos_2.cif
@@ -0,0 +1,24 @@
+data_test
+
+_audit_creation_method generated by ABACUS
+
+_cell_length_a 9.5
+_cell_length_b 9.5
+_cell_length_c 9.5
+_cell_angle_alpha 90
+_cell_angle_beta 90
+_cell_angle_gamma 90
+
+_symmetry_space_group_name_H-M 
+_symmetry_Int_Tables_number 
+
+loop_
+_atom_site_label
+_atom_site_fract_x
+_atom_site_fract_y
+_atom_site_fract_z
+H 0.538935 0.405522 0.358719
+H 0.391953 0.480618 0.438297
+H 0.553264 0.567743 0.442642
+H 0.528766 0.41525 0.541286
+C 0.503151 0.467381 0.445262
diff --git a/tests/data/out_data_02_md_abacus/02.md/sys-0004-0001/scale-0.950/000000/OUT.ABACUS/md_pos_3.cif b/tests/data/out_data_02_md_abacus/02.md/sys-0004-0001/scale-0.950/000000/OUT.ABACUS/md_pos_3.cif
new file mode 100644
index 000000000..fde6898f6
--- /dev/null
+++ b/tests/data/out_data_02_md_abacus/02.md/sys-0004-0001/scale-0.950/000000/OUT.ABACUS/md_pos_3.cif
@@ -0,0 +1,24 @@
+data_test
+
+_audit_creation_method generated by ABACUS
+
+_cell_length_a 9.5
+_cell_length_b 9.5
+_cell_length_c 9.5
+_cell_angle_alpha 90
+_cell_angle_beta 90
+_cell_angle_gamma 90
+
+_symmetry_space_group_name_H-M 
+_symmetry_Int_Tables_number 
+
+loop_
+_atom_site_label
+_atom_site_fract_x
+_atom_site_fract_y
+_atom_site_fract_z
+H 0.540931 0.402075 0.353896
+H 0.385587 0.481402 0.437899
+H 0.556131 0.573479 0.442495
+H 0.530202 0.412321 0.546678
+C 0.503163 0.467365 0.445259
diff --git a/tests/data/out_data_02_md_abacus/02.md/sys-0004-0001/scale-0.950/000000/OUT.ABACUS/running_md.log b/tests/data/out_data_02_md_abacus/02.md/sys-0004-0001/scale-0.950/000000/OUT.ABACUS/running_md.log
new file mode 100644
index 000000000..34c025fe5
--- /dev/null
+++ b/tests/data/out_data_02_md_abacus/02.md/sys-0004-0001/scale-0.950/000000/OUT.ABACUS/running_md.log
@@ -0,0 +1,712 @@
+                                                                                     
+                             WELCOME TO ABACUS                                       
+                                                                                     
+               'Atomic-orbital Based Ab-initio Computation at UStc'                  
+                                                                                     
+                     Website: http://abacus.ustc.edu.cn/                             
+                                                                                     
+    Version: Parallel, in development
+    Processor Number is 8
+    Start Time is Fri Nov 12 18:15:13 2021
+                                                                                     
+ ------------------------------------------------------------------------------------
+
+ READING GENERAL INFORMATION
+                           global_out_dir = OUT.ABACUS/
+                           global_in_card = INPUT
+                               pseudo_dir = 
+                              orbital_dir = 
+                              pseudo_type = auto
+                                    DRANK = 1
+                                    DSIZE = 8
+                                   DCOLOR = 1
+                                    GRANK = 1
+                                    GSIZE = 1
+
+
+
+
+ >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+ |                                                                    |
+ | Reading atom information in unitcell:                              |
+ | From the input file and the structure file we know the number of   |
+ | different elments in this unitcell, then we list the detail        |
+ | information for each element, especially the zeta and polar atomic |
+ | orbital number for each element. The total atom number is counted. |
+ | We calculate the nearest atom distance for each atom and show the  |
+ | Cartesian and Direct coordinates for each atom. We list the file   |
+ | address for atomic orbitals. The volume and the lattice vectors    |
+ | in real and reciprocal space is also shown.                        |
+ |                                                                    |
+ <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<
+
+
+
+
+ READING UNITCELL INFORMATION
+                                    ntype = 2
+                 atom label for species 1 = H
+                 atom label for species 2 = C
+                  lattice constant (Bohr) = 1.88973
+              lattice constant (Angstrom) = 1
+
+ READING ATOM TYPE 1
+                               atom label = H
+                      L=0, number of zeta = 1
+                      L=1, number of zeta = 1
+                      L=2, number of zeta = 1
+             number of atom for this type = 4
+                      start magnetization = FALSE
+                      start magnetization = FALSE
+                      start magnetization = FALSE
+                      start magnetization = FALSE
+
+ READING ATOM TYPE 2
+                               atom label = C
+                      L=0, number of zeta = 1
+                      L=1, number of zeta = 1
+                      L=2, number of zeta = 1
+             number of atom for this type = 1
+                      start magnetization = FALSE
+
+                        TOTAL ATOM NUMBER = 5
+
+ CARTESIAN COORDINATES ( UNIT = 1.88973 Bohr ).
+         atom                   x                   y                   z                 mag                  vx                  vy                  vz
+      tauc_H1       5.09744437597       3.89129339419        3.4622612337                   0                   0                   0                   0
+      tauc_H2       3.79629251291       4.55708480448       4.16835321433                   0                   0                   0                   0
+      tauc_H3        5.2235234109       5.32826990334       4.20676661344                   0                   0                   0                   0
+      tauc_H4       5.00707710352       3.97791420915       5.08117016892                   0                   0                   0                   0
+      tauc_C1       4.77978417423        4.4403114594       4.23003031273                   0                   0                   0                   0
+
+
+                          Volume (Bohr^3) = 5785.86022047
+                             Volume (A^3) = 857.37500227
+
+ Lattice vectors: (Cartesian coordinate: in unit of a_0)
+       +9.50000379042                  +0                  +0
+                   +0      +9.50000379042                  +0
+                   +0                  +0      +9.50000379042
+ Reciprocal vectors: (Cartesian coordinate: in unit of 2 pi/a_0)
+      +0.105263115896                  +0                  +0
+                   +0     +0.105263115896                  +0
+                   +0                  +0     +0.105263115896
+
+
+
+
+ >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+ |                                                                    |
+ | Reading pseudopotentials files:                                    |
+ | The pseudopotential file is in UPF format. The 'NC' indicates that |
+ | the type of pseudopotential is 'norm conserving'. Functional of    |
+ | exchange and correlation is decided by 4 given parameters in UPF   |
+ | file.  We also read in the 'core correction' if there exists.      |
+ | Also we can read the valence electrons number and the maximal      |
+ | angular momentum used in this pseudopotential. We also read in the |
+ | trail wave function, trail atomic density and local-pseudopotential|
+ | on logrithmic grid. The non-local pseudopotential projector is also|
+ | read in if there is any.                                           |
+ |                                                                    |
+ <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<
+
+
+
+
+                PAO radial cut off (Bohr) = 15
+
+ Read in pseudopotential file is H_ONCV_PBE-1.0.upf
+                     pseudopotential type = NC
+                            functional Ex = PBE
+                            functional Ec = 
+                          functional GCEx = 
+                          functional GCEc = 
+                 nonlocal core correction = 0
+                        valence electrons = 1
+                                     lmax = 0
+                           number of zeta = 0
+                     number of projectors = 2
+                           L of projector = 0
+                           L of projector = 0
+                PAO radial cut off (Bohr) = 15
+
+ Read in pseudopotential file is C_ONCV_PBE-1.0.upf
+                     pseudopotential type = NC
+                            functional Ex = PBE
+                            functional Ec = 
+                          functional GCEx = 
+                          functional GCEc = 
+                 nonlocal core correction = 0
+                        valence electrons = 4
+                                     lmax = 1
+                           number of zeta = 0
+                     number of projectors = 4
+                           L of projector = 0
+                           L of projector = 0
+                           L of projector = 1
+                           L of projector = 1
+     initial pseudo atomic orbital number = 0
+                                   NLOCAL = 45
+
+ SETUP THE ELECTRONS NUMBER
+             electron number of element H = 1
+       total electron number of element H = 4
+             electron number of element C = 4
+       total electron number of element C = 4
+                           occupied bands = 4
+                                   NBANDS = 14
+ DONE : SETUP UNITCELL Time : 0.086291129759 (SEC)
+
+
+
+
+
+ >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+ |                                                                    |
+ | Setup K-points                                                     |
+ | We setup the k-points according to input parameters.               |
+ | The reduced k-points are set according to symmetry operations.     |
+ | We treat the spin as another set of k-points.                      |
+ |                                                                    |
+ <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<
+
+
+
+
+
+ SETUP K-POINTS
+                                    nspin = 1
+                   Input type of k points = Monkhorst-Pack(Gamma)
+                                   nkstot = 1
+
+  KPOINTS            DIRECT_X            DIRECT_Y            DIRECT_Z              WEIGHT
+        1                   0                   0                   0                   1
+
+           k-point number in this process = 1
+       minimum distributed K point number = 1
+
+  KPOINTS         CARTESIAN_X         CARTESIAN_Y         CARTESIAN_Z              WEIGHT
+        1                   0                   0                   0                   2
+
+  KPOINTS            DIRECT_X            DIRECT_Y            DIRECT_Z              WEIGHT
+        1                   0                   0                   0                   2
+ DONE : INIT K-POINTS Time : 0.0878850566805 (SEC)
+
+
+
+
+
+ >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+ |                                                                    |
+ | Setup plane waves:                                                 |
+ | Use the energy cutoff and the lattice vectors to generate the      |
+ | dimensions of FFT grid. The number of FFT grid on each processor   |
+ | is 'nrxx'. The number of plane wave basis in reciprocal space is   |
+ | different for charege/potential and wave functions. We also set    |
+ | the 'sticks' for the parallel of FFT.                              |
+ |                                                                    |
+ <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<
+
+
+
+
+
+ SETUP THE PLANE WAVE BASIS
+     energy cutoff for wavefunc (unit:Ry) = 90
+            [fft grid for wave functions] = 120, 120, 120
+          [fft grid for charge/potential] = 120, 120, 120
+                      [fft grid division] = 1, 1, 1
+      [big fft grid for charge/potential] = 120, 120, 120
+                                     nbxx = 216000
+                                     nrxx = 216000
+
+ SETUP PLANE WAVES FOR CHARGE/POTENTIAL
+                    number of plane waves = 667317
+                         number of sticks = 9249
+
+ SETUP PLANE WAVES FOR WAVE FUNCTIONS
+                    number of plane waves = 83599
+                         number of sticks = 2313
+
+ PARALLEL PW FOR CHARGE/POTENTIAL
+     PROC   COLUMNS(POT)             PW
+        1           1155          83417
+        2           1157          83415
+        3           1157          83415
+        4           1156          83414
+        5           1156          83414
+        6           1156          83414
+        7           1156          83414
+        8           1156          83414
+ --------------- sum -------------------
+        8           9249         667317
+
+ PARALLEL PW FOR WAVE FUNCTIONS
+     PROC     COLUMNS(W)             PW
+        1            289          10449
+        2            289          10453
+        3            290          10452
+        4            287          10451
+        5            293          10449
+        6            290          10448
+        7            288          10448
+        8            287          10449
+ --------------- sum -------------------
+        8           2313          83599
+
+ SETUP COORDINATES OF PLANE WAVES
+              number of total plane waves = 667317
+
+ SETUP COORDINATES OF PLANE WAVES
+                            number of |g| = 2438
+                                  max |g| = 32.553990643
+                                  min |g| = 0
+ DONE : INIT PLANEWAVE Time : 0.350971238862 (SEC)
+
+                                     npwx = 10449
+
+ SETUP NONLOCAL PSEUDOPOTENTIALS IN PLANE WAVE BASIS
+ H non-local projectors:
+ projector 1 L=0
+ projector 2 L=0
+ C non-local projectors:
+ projector 1 L=0
+ projector 2 L=0
+ projector 3 L=1
+ projector 4 L=1
+      TOTAL NUMBER OF NONLOCAL PROJECTORS = 16
+ DONE : LOCAL POTENTIAL Time : 0.494807609997 (SEC)
+
+
+ Init Non-Local PseudoPotential table : 
+ Init Non-Local-Pseudopotential done.
+ DONE : NON-LOCAL POTENTIAL Time : 0.501984705625 (SEC)
+
+                                start_pot = atomic
+ DONE : INIT POTENTIAL Time : 0.639263 (SEC)
+
+
+ Make real space PAO into reciprocal space.
+       max mesh points in Pseudopotential = 601
+     dq(describe PAO in reciprocal space) = 0.01
+                                    max q = 1143
+
+ number of pseudo atomic orbitals for H is 0
+
+ number of pseudo atomic orbitals for C is 0
+ DONE : INIT BASIS Time : 0.917201 (SEC)
+
+ ...............Nose-Hoover Chain parameter initialization...............  
+ Temperature =    0
+ Temperature2 =    0
+ NHC frequency =    0.00120944
+ NHC chain =    4
+ Qmass  =    1822.89
+ ...............................................................  
+
+ PW ALGORITHM --------------- ION=   1  ELEC=   1--------------------------------
+  K-point    CG iter num      Time(Sec)
+        1       9.642857       1.320000
+
+ Density error is 0.925917380140
+
+ PW ALGORITHM --------------- ION=   1  ELEC=   2--------------------------------
+  K-point    CG iter num      Time(Sec)
+        1       2.357143       0.370000
+
+ Density error is 0.103089655783
+
+ PW ALGORITHM --------------- ION=   1  ELEC=   3--------------------------------
+  K-point    CG iter num      Time(Sec)
+        1       4.500000       0.620000
+
+ Density error is 0.029305943975
+
+ PW ALGORITHM --------------- ION=   1  ELEC=   4--------------------------------
+  K-point    CG iter num      Time(Sec)
+        1       3.928571       0.550000
+
+ Density error is 0.215036462399
+
+ PW ALGORITHM --------------- ION=   1  ELEC=   5--------------------------------
+  K-point    CG iter num      Time(Sec)
+        1       3.285714       0.480000
+
+ Density error is 0.000079236362
+
+ PW ALGORITHM --------------- ION=   1  ELEC=   6--------------------------------
+  K-point    CG iter num      Time(Sec)
+        1       6.857143       0.890000
+
+ Density error is 0.000065409462
+
+ PW ALGORITHM --------------- ION=   1  ELEC=   7--------------------------------
+  K-point    CG iter num      Time(Sec)
+        1       3.071429       0.440000
+
+ Density error is 0.000015159186
+
+ PW ALGORITHM --------------- ION=   1  ELEC=   8--------------------------------
+  K-point    CG iter num      Time(Sec)
+        1       5.214286       0.690000
+
+ Density error is 0.000000616832
+
+ PW ALGORITHM --------------- ION=   1  ELEC=   9--------------------------------
+  K-point    CG iter num      Time(Sec)
+        1       4.357143       0.590000
+
+ Density error is 0.000000158907
+
+ PW ALGORITHM --------------- ION=   1  ELEC=  10--------------------------------
+  K-point    CG iter num      Time(Sec)
+        1       5.857143       0.760000
+
+ Density error is 0.000000003032
+
+ PW ALGORITHM --------------- ION=   1  ELEC=  11--------------------------------
+  K-point    CG iter num      Time(Sec)
+        1       6.500000       0.840000
+
+ Density error is 0.000000000145
+
+ charge density convergence is achieved
+ final etot is -219.129937819178 eV
+
+
+
+ ><><><><><><><><><><><><><><><><><><><><><><
+
+    TOTAL-FORCE (eV/Angstrom)
+
+ ><><><><><><><><><><><><><><><><><><><><><><
+
+     atom              x              y              z
+       H1      +1.340517      -2.319940      -3.252982
+       H2      -4.366521      +0.525384      -0.271324
+       H3      +1.946277      +3.914840      -0.100276
+       H4      +0.968648      -1.975710      +3.652965
+       C1      +0.111080      -0.144573      -0.028383
+
+
+ ><><><><><><><><><><><><><><><><><><><><><><
+
+ TOTAL-STRESS (KBAR)
+
+ ><><><><><><><><><><><><><><><><><><><><><><
+
+      +10.830707      +0.064341      +0.036055
+       +0.064341     +10.682670      -0.044656
+       +0.036055      -0.044656     +10.497451
+
+output Pressure for check!
+Virtual Pressure is +21.340552 Kbar 
+Virial Term is +21.340552 Kbar 
+Kenetic Term is +0.000000 Kbar 
+
+ --------------------------------------------------
+ Molecular Dynamics (NVT) STEP 1
+ --------------------------------------------------
+--------------------------------------------------
+            SUMMARY OF NVT CALCULATION            
+ --------------------------------------------------
+ NVT Conservation     : -16.105748 (Rydberg)
+ NVT Temperature      :  +0.000000 (K)
+ NVT Kinetic energy   :  +0.000000 (Rydberg)
+ NVT Potential energy : -16.105748 (Rydberg)
+ maxForce             :  +0.007343
+ maxStep              :  +0.039821
+ MD_STEP             SystemE             Conserved           DeltaE              Temperature         
+ +1                  -8.052874           -8.052874           +0.000000           +172.203317         
+
+ PW ALGORITHM --------------- ION=+2    ELEC=+1  --------------------------------
+ K-point CG iter num    Time(Sec)      
+ +1      +53.714286     +6.150000      
+
+ Density error is +0.003432405487
+
+ PW ALGORITHM --------------- ION=+2    ELEC=+2  --------------------------------
+ K-point CG iter num    Time(Sec)      
+ +1      +2.214286      +0.340000      
+
+ Density error is +0.000062275134
+
+ PW ALGORITHM --------------- ION=+2    ELEC=+3  --------------------------------
+ K-point CG iter num    Time(Sec)      
+ +1      +4.000000      +0.530000      
+
+ Density error is +0.000015792053
+
+ PW ALGORITHM --------------- ION=+2    ELEC=+4  --------------------------------
+ K-point CG iter num    Time(Sec)      
+ +1      +3.142857      +0.450000      
+
+ Density error is +0.000001338459
+
+ PW ALGORITHM --------------- ION=+2    ELEC=+5  --------------------------------
+ K-point CG iter num    Time(Sec)      
+ +1      +4.642857      +0.610000      
+
+ Density error is +0.000000192378
+
+ PW ALGORITHM --------------- ION=+2    ELEC=+6  --------------------------------
+ K-point CG iter num    Time(Sec)      
+ +1      +3.142857      +0.460000      
+
+ Density error is +0.000000025550
+
+ PW ALGORITHM --------------- ION=+2    ELEC=+7  --------------------------------
+ K-point CG iter num    Time(Sec)      
+ +1      +4.714286      +0.640000      
+
+ Density error is +0.000000014039
+
+ PW ALGORITHM --------------- ION=+2    ELEC=+8  --------------------------------
+ K-point CG iter num    Time(Sec)      
+ +1      +2.142857      +0.330000      
+
+ Density error is +0.000000005006
+
+ PW ALGORITHM --------------- ION=+2    ELEC=+9  --------------------------------
+ K-point CG iter num    Time(Sec)      
+ +1      +2.428571      +0.370000      
+
+ Density error is +0.000000001075
+
+ PW ALGORITHM --------------- ION=+2    ELEC=+10 --------------------------------
+ K-point CG iter num    Time(Sec)      
+ +1      +4.571429      +0.630000      
+
+ Density error is +0.000000000036
+
+ charge density convergence is achieved
+ final etot is -219.440527700460 eV
+
+
+
+ ><><><><><><><><><><><><><><><><><><><><><><
+
+    TOTAL-FORCE (eV/Angstrom)
+
+ ><><><><><><><><><><><><><><><><><><><><><><
+
+ atom    x              y              z              
+ H1      +1.004871      -1.739881      -2.441947      
+ H2      -3.252618      +0.393216      -0.201464      
+ H3      +1.449497      +2.920979      -0.074231      
+ H4      +0.723985      -1.478039      +2.737075      
+ C1      +0.074265      -0.096275      -0.019433      
+
+
+ ><><><><><><><><><><><><><><><><><><><><><><
+
+ TOTAL-STRESS (KBAR)
+
+ ><><><><><><><><><><><><><><><><><><><><><><
+
+ +8.239066      +0.040673      +0.022701      
+ +0.040673      +8.146118      -0.028152      
+ +0.022701      -0.028152      +8.029180      
+
+output Pressure for check!
+Virtual Pressure is +16.387160 Kbar 
+Virial Term is +16.276243 Kbar 
+Kenetic Term is +0.110917 Kbar 
+
+ --------------------------------------------------
+ Molecular Dynamics (NVT) STEP 2
+ --------------------------------------------------
+--------------------------------------------------
+            SUMMARY OF NVT CALCULATION            
+ --------------------------------------------------
+ NVT Conservation     : -16.108578 (Rydberg)
+ NVT Temperature      : +526.047604 (K)
+ NVT Kinetic energy   : +0.019991  (Rydberg)
+ NVT Potential energy : -16.128576 (Rydberg)
+ maxForce             : +0.004075 
+ maxStep              : +0.098572 
+ MD_STEP             SystemE             Conserved           DeltaE              Temperature         
+ +2                  -8.064288           -8.054289           +0.000000           +1063.334415        
+
+ PW ALGORITHM --------------- ION=+3    ELEC=+1  --------------------------------
+ K-point CG iter num    Time(Sec)      
+ +1      +54.857143     +6.240000      
+
+ Density error is +0.019351753103
+
+ PW ALGORITHM --------------- ION=+3    ELEC=+2  --------------------------------
+ K-point CG iter num    Time(Sec)      
+ +1      +2.214286      +0.340000      
+
+ Density error is +0.000283196908
+
+ PW ALGORITHM --------------- ION=+3    ELEC=+3  --------------------------------
+ K-point CG iter num    Time(Sec)      
+ +1      +4.071429      +0.550000      
+
+ Density error is +0.000097414254
+
+ PW ALGORITHM --------------- ION=+3    ELEC=+4  --------------------------------
+ K-point CG iter num    Time(Sec)      
+ +1      +2.785714      +0.410000      
+
+ Density error is +0.000008367964
+
+ PW ALGORITHM --------------- ION=+3    ELEC=+5  --------------------------------
+ K-point CG iter num    Time(Sec)      
+ +1      +3.857143      +0.540000      
+
+ Density error is +0.000001252601
+
+ PW ALGORITHM --------------- ION=+3    ELEC=+6  --------------------------------
+ K-point CG iter num    Time(Sec)      
+ +1      +3.642857      +0.510000      
+
+ Density error is +0.000000066252
+
+ PW ALGORITHM --------------- ION=+3    ELEC=+7  --------------------------------
+ K-point CG iter num    Time(Sec)      
+ +1      +5.071429      +0.670000      
+
+ Density error is +0.000000013589
+
+ PW ALGORITHM --------------- ION=+3    ELEC=+8  --------------------------------
+ K-point CG iter num    Time(Sec)      
+ +1      +4.571429      +0.610000      
+
+ Density error is +0.000000024404
+
+ PW ALGORITHM --------------- ION=+3    ELEC=+9  --------------------------------
+ K-point CG iter num    Time(Sec)      
+ +1      +2.000000      +0.320000      
+
+ Density error is +0.000000010839
+
+ PW ALGORITHM --------------- ION=+3    ELEC=+10 --------------------------------
+ K-point CG iter num    Time(Sec)      
+ +1      +2.071429      +0.340000      
+
+ Density error is +0.000000002800
+
+ PW ALGORITHM --------------- ION=+3    ELEC=+11 --------------------------------
+ K-point CG iter num    Time(Sec)      
+ +1      +4.000000      +0.550000      
+
+ Density error is +0.000000000052
+
+ charge density convergence is achieved
+ final etot is -219.862433615028 eV
+
+
+
+ ><><><><><><><><><><><><><><><><><><><><><><
+
+    TOTAL-FORCE (eV/Angstrom)
+
+ ><><><><><><><><><><><><><><><><><><><><><><
+
+ atom    x              y              z              
+ H1      +0.308191      -0.535728      -0.757725      
+ H2      -0.975237      +0.122318      -0.058835      
+ H3      +0.431328      +0.882198      -0.020974      
+ H4      +0.218386      -0.449293      +0.842665      
+ C1      +0.017332      -0.019495      -0.005131      
+
+
+ ><><><><><><><><><><><><><><><><><><><><><><
+
+ TOTAL-STRESS (KBAR)
+
+ ><><><><><><><><><><><><><><><><><><><><><><
+
+ +2.590889      -0.001256      -0.000685      
+ -0.001256      +2.591786      +0.001012      
+ -0.000685      +0.001012      +2.595960      
+
+output Pressure for check!
+Virtual Pressure is +5.870656 Kbar 
+Virial Term is +5.185757 Kbar 
+Kenetic Term is +0.684900 Kbar 
+
+ --------------------------------------------------
+ Molecular Dynamics (NVT) STEP 3
+ --------------------------------------------------
+--------------------------------------------------
+            SUMMARY OF NVT CALCULATION            
+ --------------------------------------------------
+ NVT Conservation     : -16.111086 (Rydberg)
+ NVT Temperature      : +1266.849197 (K)
+ NVT Kinetic energy   : +0.048143  (Rydberg)
+ NVT Potential energy : -16.159585 (Rydberg)
+ maxForce             : +0.000367 
+ maxStep              : +0.114449 
+ MD_STEP             SystemE             Conserved           DeltaE              Temperature         
+ +3                  -8.079793           -8.055543           +0.000000           +1452.963348        
+
+
+ --------------------------------------------
+ !FINAL_ETOT_IS -219.8624336150282090 eV
+ --------------------------------------------
+
+
+
+
+
+
+  |CLASS_NAME---------|NAME---------------|TIME(Sec)-----|CALLS----|AVG------|PER%-------
+                       total               +67.074        15        +4.47     +100.00   %
+   Run_pw              plane_wave_line     +67.04         1         +67.04    +99.95    %
+   PW_Basis            gen_pw              +0.26          1         +0.26     +0.39     %
+   Run_MD_PW           md_cells_pw         +66.70         1         +66.70    +99.45    %
+   ppcell_vl           init_vloc           +0.12          1         +0.12     +0.18     %
+   Potential           init_pot            +0.46          4         +0.11     +0.68     %
+   FFT                 FFT3D               +26.79         8433      +0.00     +39.94    %
+   Charge              atomic_rho          +0.12          7         +0.02     +0.18     %
+   Potential           v_of_rho            +3.52          36        +0.10     +5.25     %
+   H_XC_pw             v_xc                +3.31          39        +0.08     +4.93     %
+   H_Hartree_pw        v_hartree           +0.42          36        +0.01     +0.63     %
+   wavefunc            wfcinit             +1.06          4         +0.26     +1.58     %
+   pp_cell_vnl         getvnl              +0.15          42        +0.00     +0.22     %
+   Hamilt_PW           diagH_subspace      +3.50          36        +0.10     +5.21     %
+   Hamilt_PW           h_psi               +27.80         3259      +0.01     +41.45    %
+   Hamilt_PW           vloc                +25.80         3259      +0.01     +38.46    %
+   Hamilt_PW           vnl                 +1.91          3259      +0.00     +2.85     %
+   Hamilt_PW           add_nonlocal_pp     +0.90          3259      +0.00     +1.35     %
+   Run_MD_PW           md_ions_pw          +66.15         1         +66.15    +98.63    %
+   Electrons           self_consistent     +62.27         3         +20.76    +92.84    %
+   Electrons           c_bands             +29.33         32        +0.92     +43.73    %
+   Hamilt              diagH_pw            +29.20         32        +0.91     +43.54    %
+   Diago_CG            diag                +26.09         34        +0.77     +38.90    %
+   Charge              sum_band            +2.94          32        +0.09     +4.38     %
+   Charge              rho_mpi             +1.08          32        +0.03     +1.61     %
+   Charge              mix_rho             +0.97          32        +0.03     +1.45     %
+   Forces              cal_force_nl        +0.24          3         +0.08     +0.36     %
+   Stress_PW           cal_stress          +1.94          3         +0.65     +2.89     %
+   Stress_Func         stress_ew           +22.20         2         +11.10    +33.10    %
+   Force_Func          stress_ew           +22.20         2         +11.10    +33.10    %
+   Stress_Func         stress_gga          +0.13          3         +0.04     +0.19     %
+   Stress_Func         stres_nl            +1.63          3         +0.54     +2.43     %
+ ----------------------------------------------------------------------------------------
+
+ CLASS_NAME---------|NAME---------------|MEMORY(MB)--------
+                                         +70.3196
+ Charge_Pulay        Rrho                +13.1836       
+ Charge_Pulay        dRrho               +11.5356       
+ Charge_Pulay        drho                +11.5356       
+ Use_FFT             porter              +3.2959        
+ PW_Basis            struc_fac           +2.5457        
+ wavefunc            evc                 +2.2321        
+ Charge              rho                 +1.6479        
+ Charge              rho_save            +1.6479        
+ Charge              rho_core            +1.6479        
+ Potential           vltot               +1.6479        
+ Potential           vr                  +1.6479        
+ Potential           vr_eff              +1.6479        
+ Potential           vr_eff1             +1.6479        
+ Potential           vnew                +1.6479        
+ Charge_Pulay        rho_save2           +1.6479        
+ ----------------------------------------------------------
+
+ Start  Time  : Fri Nov 12 18:15:13 2021
+ Finish Time  : Fri Nov 12 18:16:20 2021
+ Total  Time  : 0 h 1 mins 7 secs 
diff --git a/tests/data/out_data_02_md_abacus/02.md/sys-0004-0001/scale-0.950/000000/STRU b/tests/data/out_data_02_md_abacus/02.md/sys-0004-0001/scale-0.950/000000/STRU
new file mode 100644
index 000000000..9df80429c
--- /dev/null
+++ b/tests/data/out_data_02_md_abacus/02.md/sys-0004-0001/scale-0.950/000000/STRU
@@ -0,0 +1,25 @@
+ATOMIC_SPECIES
+H 1.008 H_ONCV_PBE-1.0.upf
+C 12.010 C_ONCV_PBE-1.0.upf
+
+LATTICE_CONSTANT
+1.8897261254578281
+
+LATTICE_VECTORS
+9.500003790418825 0.0 0.0 
+0.0 9.500003790418825 0.0 
+0.0 0.0 9.500003790418825 
+
+ATOMIC_POSITIONS
+Cartesian    # Cartesian(Unit is LATTICE_CONSTANT)
+H
+0.0
+4
+5.097444375976 3.891293394194 3.462261233691 1 1 1
+3.796292512908 4.557084804487 4.168353214339 1 1 1
+5.223523410907 5.328269903334 4.206766613435 1 1 1
+5.007077103527 3.977914209143 5.081170168915 1 1 1
+C
+0.0
+1
+4.779784174238 4.440311459394 4.230030312730 1 1 1
diff --git a/tests/data/out_data_02_md_abacus/02.md/sys-0004-0001/scale-0.950/000001/INPUT b/tests/data/out_data_02_md_abacus/02.md/sys-0004-0001/scale-0.950/000001/INPUT
new file mode 100644
index 000000000..c3181c397
--- /dev/null
+++ b/tests/data/out_data_02_md_abacus/02.md/sys-0004-0001/scale-0.950/000001/INPUT
@@ -0,0 +1,20 @@
+INPUT_PARAMETERS
+
+calculation md
+atom_file           STRU
+kpoint_file         KPT
+pseudo_dir ./
+ntype 2
+symmetry 1
+ecutwfc 90
+
+npool 1
+
+mixing_type pulay
+mixing_beta 0.4
+
+nstep 3
+force_thr_ev 0.02
+#move_method cg
+out_stru 0
+stress 1
diff --git a/tests/data/out_data_02_md_abacus/02.md/sys-0004-0001/scale-0.950/000001/OUT.ABACUS/INPUT b/tests/data/out_data_02_md_abacus/02.md/sys-0004-0001/scale-0.950/000001/OUT.ABACUS/INPUT
new file mode 100644
index 000000000..63bd0ed40
--- /dev/null
+++ b/tests/data/out_data_02_md_abacus/02.md/sys-0004-0001/scale-0.950/000001/OUT.ABACUS/INPUT
@@ -0,0 +1,263 @@
+INPUT_PARAMETERS
+#Parameters (1.General)
+suffix              ABACUS #the name of main output directory
+latname             test #the name of lattice name
+atom_file           STRU #the filename of file containing atom positions
+kpoint_file         KPT #the name of file containing k points
+pseudo_dir          .// #the directory containing pseudo files
+orbital_dir          #the directory containing orbital files
+pseudo_type         auto #the type pseudo files
+pseudo_rcut         15 #cut-off radius for radial integration
+renormwithmesh      0 #0: use our own mesh to do radial renormalization; 1: use mesh as in QE
+lmaxmax             2 #maximum of l channels used
+dft_functional      none #exchange correlation functional
+calculation         md #test; scf; relax; nscf; ienvelope; istate;
+ntype               2 #atom species number
+nspin               1 #1: single spin; 2: up and down spin; 4: noncollinear spin
+nbands              0 #number of bands
+nbands_sto          0 #number of stochastic bands
+nbands_istate       5 #number of bands around Fermi level for istate calulation
+nche_sto            0 #number of orders for Chebyshev expansion in stochastic DFT
+symmetry            0 #turn symmetry on or off
+set_vel             0 #read velocity from STRU or not
+symmetry_prec       1e-05 #accuracy for symmetry
+nelec               0 #input number of electrons
+tot_magnetization   0 #total magnetization of the system
+
+#Parameters (2.PW)
+ecutwfc             90 ##energy cutoff for wave functions
+diago_cg_maxiter    50 #max iteration number for cg
+diago_cg_prec       1 #diago_cg_prec
+ethr                0.01 #threshold for eigenvalues is cg electron iterations
+dr2                 1e-09 #charge density error
+start_wfc           atomic #start wave functions are from 'atomic' or 'file'
+start_charge        atomic #start charge is from 'atomic' or file
+charge_extrap       atomic #atomic; first-order; second-order; dm:coefficients of SIA
+out_charge          0 #>0 output charge density for selected electron steps
+out_potential       0 #output realspace potential
+out_wf              0 #output wave functions
+out_dos             0 #output energy and dos
+out_band            0 #output energy and band structure
+restart_save        0 #print to disk every step for restart
+restart_load        0 #restart from disk
+read_file_dir       auto #directory of files for reading
+nx                  0 #number of points along x axis for FFT grid
+ny                  0 #number of points along y axis for FFT grid
+nz                  0 #number of points along z axis for FFT grid
+cell_factor         1.2 #used in the construction of the pseudopotential tables
+
+#Parameters (3.Relaxation)
+ks_solver           cg #cg; dav; lapack; genelpa; hpseps; scalapack_gvx
+niter               40 ##number of electron iterations
+force_set           0 #output the force_set or not
+nstep               3 #number of ion iteration steps
+out_stru            0 #output the structure files after each ion step
+force_thr           0.00077787 #force threshold, unit: Ry/Bohr
+force_thr_ev        0.02 #force threshold, unit: eV/Angstrom
+force_thr_ev2       0 #force invalid threshold, unit: eV/Angstrom
+cg_threshold        0.5 #threshold for switching from cg to bfgs, unit: eV/Angstrom
+stress_thr          0.01 #stress threshold
+press1              0 #target pressure, unit: KBar
+press2              0 #target pressure, unit: KBar
+press3              0 #target pressure, unit: KBar
+bfgs_w1             0.01 #wolfe condition 1 for bfgs
+bfgs_w2             0.5 #wolfe condition 2 for bfgs
+trust_radius_max    0.8 #maximal trust radius, unit: Bohr
+trust_radius_min    1e-05 #minimal trust radius, unit: Bohr
+trust_radius_ini    0.5 #initial trust radius, unit: Bohr
+stress              1 #calculate the stress or not
+fixed_axes          None #which axes are fixed
+move_method         cg #bfgs; sd; cg; cg_bfgs;
+out_level           m #ie(for electrons); i(for ions);
+out_dm              0 #>0 output density matrix
+out_descriptor      0 #>0 compute descriptor for deepks
+lmax_descriptor     2 #>0 lmax used in descriptor for deepks
+
+#Parameters (4.LCAO)
+basis_type          pw #PW; LCAO in pw; LCAO
+new_dm              1 #Type of density matrix; 0: old 1: new
+search_radius       -1 #input search radius (Bohr)
+search_pbc          1 #input periodic boundary condition
+lcao_ecut           0 #energy cutoff for LCAO
+lcao_dk             0.01 #delta k for 1D integration in LCAO
+lcao_dr             0.01 #delta r for 1D integration in LCAO
+lcao_rmax           30 #max R for 1D two-center integration table
+out_hs              0 #output H and S matrix
+out_hs2             0 #output H(R) and S(R) matrix
+out_r               0 #output r(R) matrix
+out_lowf            0 #ouput LCAO wave functions
+bx                  1 #division of an element grid in FFT grid along x
+by                  1 #division of an element grid in FFT grid along y
+bz                  1 #division of an element grid in FFT grid along z
+
+#Parameters (5.Smearing)
+smearing            fixed #type of smearing: gauss; fd; fixed; mp; mp2; mv
+sigma               0.01 #energy range for smearing
+
+#Parameters (6.Charge Mixing)
+mixing_type         pulay #plain; kerker; pulay; pulay-kerker; broyden
+mixing_beta         0.4 #mixing parameter: 0 means no new charge
+mixing_ndim         8 #mixing dimension in pulay
+mixing_gg0          0 #mixing parameter in kerker
+
+#Parameters (7.DOS)
+dos_emin_ev         -15 #minimal range for dos
+dos_emax_ev         15 #maximal range for dos
+dos_edelta_ev       0.01 #delta energy for dos
+dos_scale           0.01 #scale dos range by
+dos_sigma           0.07 #gauss b coefficeinet(default=0.07)
+
+#Parameters (8.Technique)
+gamma_only          0 #gamma only, only used in LCAO basis
+diago_proc          8 #number of proc used to diago
+npool               1 #number of pools for k points, pw only
+mem_saver           0 #memory saver for many k points used
+printe              100 #print band energy for selectively ionic steps
+
+#Parameters (9.SIAO)
+selinv_npole        40 #number of selected poles
+selinv_temp         2000 #temperature for Fermi-Dirac distribution
+selinv_gap          0 #supposed gap in the calculation
+selinv_deltae       2 #expected energy range
+selinv_mu           -1 #chosen mu as Fermi energy
+selinv_threshold    0.001 #threshold for calculated electron number
+selinv_niter        50 #max number of steps to update mu
+
+#Parameters (10.Molecular dynamics)
+md_mdtype           1 #choose ensemble
+md_potential        FP #choose potential
+md_dt               1 #time step
+mnhc                4 #number of Nose-Hoover chains
+md_qmass            1 #mass of thermostat
+md_tfirst           0 #temperature first
+md_tlast            0 #temperature last
+md_dumpmdfred       1 #The period to dump MD information for monitoring and restarting MD
+md_mdoutpath        mdoutput #output path of md
+md_rstmd            0 #whether restart
+md_fixtemperature   1 #period to change temperature
+md_ediff            0.0001 #parameter for constraining total energy change
+md_ediffg           0.001 #parameter for constraining max force change
+NVT_tau             0 #parameter for adjust effect of thermostat
+NVT_control         1 #choose which thermostat used in NVT ensemble
+rcut_lj             8.5 #cutoff radius of LJ potential
+epsilon_lj          0.01032 #the value of epsilon for LJ potential
+sigma_lj            3.405 #the value of sigma for LJ potential
+
+#Parameters (11.Efield)
+efield              0 #add electric field
+edir                1 #add electric field
+emaxpos             0.5 #maximal position of efield [0,1)
+eopreg              0.1 #where sawlike potential decrease
+eamp                0.001 #amplitute of the efield, unit is a.u.
+eamp_v              0.05144 #amplitute of the efield, unit is V/A
+
+#Parameters (12.Test)
+out_alllog          0 #output information for each processor, when parallel
+nurse               0 #for coders
+colour              0 #for coders, make their live colourful
+t_in_h              1 #calculate the kinetic energy or not
+vl_in_h             1 #calculate the local potential or not
+vnl_in_h            1 #calculate the nonlocal potential or not
+vh_in_h             1 #calculate the hartree potential or not
+vxc_in_h            1 #calculate the xc potential or not
+vion_in_h           1 #calculate the local ionic potential or not
+test_force          0 #test the force
+test_stress         0 #test the force
+
+#Parameters (13.Other Methods)
+mlwf_flag           0 #turn MLWF on or off
+opt_epsilon2        0 #calculate the dielectic function
+opt_nbands          0 #number of bands for optical calculation
+
+#Parameters (14.VdW Correction)
+vdw_method          none #the method of calculating vdw (none ; d2 ; d3_0 ; d3_bj
+vdw_s6              default #scale parameter of d2/d3_0/d3_bj
+vdw_s8              default #scale parameter of d3_0/d3_bj
+vdw_a1              default #damping parameter of d3_0/d3_bj
+vdw_a2              default #damping parameter of d3_bj
+vdw_d               20 #damping parameter of d2
+vdw_abc             0 #third-order term?
+vdw_C6_file         default #filename of C6
+vdw_C6_unit         Jnm6/mol #unit of C6, Jnm6/mol or eVA6
+vdw_R0_file         default #filename of R0
+vdw_R0_unit         A #unit of R0, A or Bohr
+vdw_model           radius #expression model of periodic structure, radius or period
+vdw_radius          default #radius cutoff for periodic structure
+vdw_radius_unit     Bohr #unit of radius cutoff for periodic structure
+vdw_cn_thr          40 #radius cutoff for cn
+vdw_cn_thr_unit     Bohr #unit of cn_thr, Bohr or Angstrom
+vdw_period          3 3 3 #periods of periodic structure
+
+#Parameters (15.spectrum)
+spectral_type       None #the type of the calculated spectrum
+spectral_method     0 #0: tddft(linear response)
+kernel_type         rpa #the kernel type: rpa, tdlda ...
+eels_method         0 #0: hilbert_transform method; 1: standard method
+absorption_method   0 #0: vasp's method  1: pwscf's method
+system              bulk #the calculate system
+eta                 0.05 #eta(Ry)
+domega              0.01 #domega(Ry)
+nomega              300 #nomega
+ecut_chi            1 #the dimension of chi matrix
+q_start             0.1   0.1   0.1  #the position of the first q point in direct coordinate
+q_direction         1   0   0  #the q direction
+nq                  1 #the total number of qpoints for calculation
+out_epsilon         1 #output epsilon or not
+out_chi             0 #output chi or not
+out_chi0            0 #output chi0 or not
+fermi_level         0 #the change of the fermi_level(Ry)
+coulomb_cutoff      0 # turn on the coulomb_cutoff or not
+kmesh_interpolation 0 #calculting <i,0|j,R>
+qcar                0   0   0  #(unit: 2PI/lat0)
+ocp                 0 #change occupation or not
+ocp_set             none #set occupation
+lcao_box            10   10   10  #the scale for searching the existence of the overlap <i,0|j,R>
+ mulliken           0 # mulliken  charge or not
+intrasmear          0 #Eta
+shift               0 #shift
+metalcalc           0 #metal or not
+eps_degauss         0.01 #degauss in calculating epsilon0
+noncolin            0 #using non-collinear-spin
+lspinorb            0 #consider the spin-orbit interaction
+
+#Parameters (17.exx)
+exx_hybrid_type     no #no, hf, pbe0, hse or opt_orb
+exx_hybrid_alpha    0.25 #
+exx_hse_omega       0.11 #
+exx_separate_loop   1 #0 or 1
+exx_hybrid_step     100 #
+exx_lambda          0.3 #
+exx_pca_threshold   0 #
+exx_c_threshold     0 #
+exx_v_threshold     0 #
+exx_dm_threshold    0 #
+exx_schwarz_threshold0 #
+exx_cauchy_threshold0 #
+exx_ccp_threshold   1e-08 #
+exx_ccp_rmesh_times 10 #
+exx_distribute_type htime #htime or kmeans1 or kmeans2
+exx_opt_orb_lmax    0 #
+exx_opt_orb_ecut    0 #
+exx_opt_orb_tolerence0 #
+
+#Parameters (17.tddft)
+tddft               0 #calculate tddft or not
+td_dr2              1e-09 #threshold for electronic iteration of tddft
+td_dt               0.02 #time of ion step
+td_force_dt         0.02 #time of force change
+td_val_elec_01      1 #td_val_elec_01
+td_val_elec_02      1 #td_val_elec_02
+td_val_elec_03      1 #td_val_elec_03
+td_vext             0 #add extern potential or not
+td_vext_dire        1 #extern potential direction
+td_timescale        0.5 #extern potential td_timescale
+td_vexttype         1 #extern potential type
+td_vextout          0 #output extern potential or not
+td_dipoleout        0 #output dipole or not
+
+#Parameters (18.berry_wannier)
+berry_phase         0 #calculate berry phase or not
+gdir                3 #calculate the polarization in the direction of the lattice std::vector
+towannier90         0 #use wannier90 code interface or not
+nnkpfile            seedname.nnkp #the wannier90 code nnkp file name
+wannier_spin        up #calculate spin in wannier90 code interface
diff --git a/tests/data/out_data_02_md_abacus/02.md/sys-0004-0001/scale-0.950/000001/OUT.ABACUS/STRU_MD b/tests/data/out_data_02_md_abacus/02.md/sys-0004-0001/scale-0.950/000001/OUT.ABACUS/STRU_MD
new file mode 100644
index 000000000..10302ea51
--- /dev/null
+++ b/tests/data/out_data_02_md_abacus/02.md/sys-0004-0001/scale-0.950/000001/OUT.ABACUS/STRU_MD
@@ -0,0 +1,27 @@
+ATOMIC_SPECIES
+H 1.008 H_ONCV_PBE-1.0.upf
+C 12.01 C_ONCV_PBE-1.0.upf
+
+LATTICE_CONSTANT
+1.88972612546
+
+LATTICE_VECTORS
+9.70691437102 0 0 #latvec1
+-0.281382603073 9.68406871255 0 #latvec2
+0.158246266482 -0.163817668352 9.58297385826 #latvec3
+
+ATOMIC_POSITIONS
+Direct
+
+H #label
+0 #magnetism
+4 #number of atoms
+0.535461381214 0.40022105074 0.350517908729 1 1 1 0 0 0
+0.384059480088 0.479432956913 0.433779873798 1 1 1 0 0 0
+0.553450272577 0.569838705306 0.439037455701 1 1 1 0 0 0
+0.521761060531 0.414199303256 0.541959017837 1 1 1 0 0 0
+
+C #label
+0 #magnetism
+1 #number of atoms
+0.498801629025 0.465841043252 0.44124373684 1 1 1 0 0 0
diff --git a/tests/data/out_data_02_md_abacus/02.md/sys-0004-0001/scale-0.950/000001/OUT.ABACUS/STRU_READIN_ADJUST.cif b/tests/data/out_data_02_md_abacus/02.md/sys-0004-0001/scale-0.950/000001/OUT.ABACUS/STRU_READIN_ADJUST.cif
new file mode 100644
index 000000000..233b8c367
--- /dev/null
+++ b/tests/data/out_data_02_md_abacus/02.md/sys-0004-0001/scale-0.950/000001/OUT.ABACUS/STRU_READIN_ADJUST.cif
@@ -0,0 +1,24 @@
+data_test
+
+_audit_creation_method generated by ABACUS
+
+_cell_length_a 9.70691
+_cell_length_b 9.68815
+_cell_length_c 9.58568
+_cell_angle_alpha 91.0063
+_cell_angle_beta 89.0541
+_cell_angle_gamma 91.6643
+
+_symmetry_space_group_name_H-M 
+_symmetry_Int_Tables_number 
+
+loop_
+_atom_site_label
+_atom_site_fract_x
+_atom_site_fract_y
+_atom_site_fract_z
+H 0.53097 0.408053 0.361246
+H 0.398147 0.47768 0.434684
+H 0.54717 0.557856 0.43944
+H 0.51918 0.420134 0.530801
+C 0.498731 0.465842 0.441171
diff --git a/tests/data/out_data_02_md_abacus/02.md/sys-0004-0001/scale-0.950/000001/OUT.ABACUS/md_pos_1.cif b/tests/data/out_data_02_md_abacus/02.md/sys-0004-0001/scale-0.950/000001/OUT.ABACUS/md_pos_1.cif
new file mode 100644
index 000000000..5a5b6ed05
--- /dev/null
+++ b/tests/data/out_data_02_md_abacus/02.md/sys-0004-0001/scale-0.950/000001/OUT.ABACUS/md_pos_1.cif
@@ -0,0 +1,24 @@
+data_test
+
+_audit_creation_method generated by ABACUS
+
+_cell_length_a 9.70691
+_cell_length_b 9.68815
+_cell_length_c 9.58568
+_cell_angle_alpha 91.0063
+_cell_angle_beta 89.0541
+_cell_angle_gamma 91.6643
+
+_symmetry_space_group_name_H-M 
+_symmetry_Int_Tables_number 
+
+loop_
+_atom_site_label
+_atom_site_fract_x
+_atom_site_fract_y
+_atom_site_fract_z
+H 0.531666 0.406832 0.359568
+H 0.395926 0.477951 0.434543
+H 0.548145 0.559719 0.439384
+H 0.519578 0.419226 0.532529
+C 0.498744 0.465842 0.441183
diff --git a/tests/data/out_data_02_md_abacus/02.md/sys-0004-0001/scale-0.950/000001/OUT.ABACUS/md_pos_2.cif b/tests/data/out_data_02_md_abacus/02.md/sys-0004-0001/scale-0.950/000001/OUT.ABACUS/md_pos_2.cif
new file mode 100644
index 000000000..898144995
--- /dev/null
+++ b/tests/data/out_data_02_md_abacus/02.md/sys-0004-0001/scale-0.950/000001/OUT.ABACUS/md_pos_2.cif
@@ -0,0 +1,24 @@
+data_test
+
+_audit_creation_method generated by ABACUS
+
+_cell_length_a 9.70691
+_cell_length_b 9.68815
+_cell_length_c 9.58568
+_cell_angle_alpha 91.0063
+_cell_angle_beta 89.0541
+_cell_angle_gamma 91.6643
+
+_symmetry_space_group_name_H-M 
+_symmetry_Int_Tables_number 
+
+loop_
+_atom_site_label
+_atom_site_fract_x
+_atom_site_fract_y
+_atom_site_fract_z
+H 0.533403 0.403793 0.355398
+H 0.390433 0.478629 0.434192
+H 0.550578 0.564369 0.439236
+H 0.520575 0.416939 0.536854
+C 0.498773 0.465841 0.441212
diff --git a/tests/data/out_data_02_md_abacus/02.md/sys-0004-0001/scale-0.950/000001/OUT.ABACUS/md_pos_3.cif b/tests/data/out_data_02_md_abacus/02.md/sys-0004-0001/scale-0.950/000001/OUT.ABACUS/md_pos_3.cif
new file mode 100644
index 000000000..a10888c1f
--- /dev/null
+++ b/tests/data/out_data_02_md_abacus/02.md/sys-0004-0001/scale-0.950/000001/OUT.ABACUS/md_pos_3.cif
@@ -0,0 +1,24 @@
+data_test
+
+_audit_creation_method generated by ABACUS
+
+_cell_length_a 9.70691
+_cell_length_b 9.68815
+_cell_length_c 9.58568
+_cell_angle_alpha 91.0063
+_cell_angle_beta 89.0541
+_cell_angle_gamma 91.6643
+
+_symmetry_space_group_name_H-M 
+_symmetry_Int_Tables_number 
+
+loop_
+_atom_site_label
+_atom_site_fract_x
+_atom_site_fract_y
+_atom_site_fract_z
+H 0.535461 0.400221 0.350518
+H 0.384059 0.479433 0.43378
+H 0.55345 0.569839 0.439037
+H 0.521761 0.414199 0.541959
+C 0.498802 0.465841 0.441244
diff --git a/tests/data/out_data_02_md_abacus/02.md/sys-0004-0001/scale-0.950/000001/OUT.ABACUS/running_md.log b/tests/data/out_data_02_md_abacus/02.md/sys-0004-0001/scale-0.950/000001/OUT.ABACUS/running_md.log
new file mode 100644
index 000000000..e60ae9ad2
--- /dev/null
+++ b/tests/data/out_data_02_md_abacus/02.md/sys-0004-0001/scale-0.950/000001/OUT.ABACUS/running_md.log
@@ -0,0 +1,701 @@
+                                                                                     
+                             WELCOME TO ABACUS                                       
+                                                                                     
+               'Atomic-orbital Based Ab-initio Computation at UStc'                  
+                                                                                     
+                     Website: http://abacus.ustc.edu.cn/                             
+                                                                                     
+    Version: Parallel, in development
+    Processor Number is 8
+    Start Time is Fri Nov 12 18:16:22 2021
+                                                                                     
+ ------------------------------------------------------------------------------------
+
+ READING GENERAL INFORMATION
+                           global_out_dir = OUT.ABACUS/
+                           global_in_card = INPUT
+                               pseudo_dir = 
+                              orbital_dir = 
+                              pseudo_type = auto
+                                    DRANK = 1
+                                    DSIZE = 8
+                                   DCOLOR = 1
+                                    GRANK = 1
+                                    GSIZE = 1
+
+
+
+
+ >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+ |                                                                    |
+ | Reading atom information in unitcell:                              |
+ | From the input file and the structure file we know the number of   |
+ | different elments in this unitcell, then we list the detail        |
+ | information for each element, especially the zeta and polar atomic |
+ | orbital number for each element. The total atom number is counted. |
+ | We calculate the nearest atom distance for each atom and show the  |
+ | Cartesian and Direct coordinates for each atom. We list the file   |
+ | address for atomic orbitals. The volume and the lattice vectors    |
+ | in real and reciprocal space is also shown.                        |
+ |                                                                    |
+ <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<
+
+
+
+
+ READING UNITCELL INFORMATION
+                                    ntype = 2
+                 atom label for species 1 = H
+                 atom label for species 2 = C
+                  lattice constant (Bohr) = 1.88973
+              lattice constant (Angstrom) = 1
+
+ READING ATOM TYPE 1
+                               atom label = H
+                      L=0, number of zeta = 1
+                      L=1, number of zeta = 1
+                      L=2, number of zeta = 1
+             number of atom for this type = 4
+                      start magnetization = FALSE
+                      start magnetization = FALSE
+                      start magnetization = FALSE
+                      start magnetization = FALSE
+
+ READING ATOM TYPE 2
+                               atom label = C
+                      L=0, number of zeta = 1
+                      L=1, number of zeta = 1
+                      L=2, number of zeta = 1
+             number of atom for this type = 1
+                      start magnetization = FALSE
+
+                        TOTAL ATOM NUMBER = 5
+
+ CARTESIAN COORDINATES ( UNIT = 1.88973 Bohr ).
+         atom                   x                   y                   z                 mag                  vx                  vy                  vz
+      tauc_H1       5.09642839721       3.89243558658       3.46181024571                   0                   0                   0                   0
+      tauc_H2       3.79915812176       4.55467455263       4.16556354192                   0                   0                   0                   0
+      tauc_H3       5.22389947082       5.33033053366       4.21113724544                   0                   0                   0                   0
+      tauc_H4       5.00541687456       3.98165554454       5.08665008197                   0                   0                   0                   0
+      tauc_C1       4.77987185192       4.43897624107       4.22772783445                   0                   0                   0                   0
+
+
+                          Volume (Bohr^3) = 6079.05350607
+                             Volume (A^3) = 900.821712756
+
+ Lattice vectors: (Cartesian coordinate: in unit of a_0)
+       +9.70691437102                  +0                  +0
+      -0.281382603073      +9.68406871255                  +0
+      +0.158246266482     -0.163817668352      +9.58297385826
+ Reciprocal vectors: (Cartesian coordinate: in unit of 2 pi/a_0)
+      +0.103019349072   +0.00299335470133   -0.00165001629058
+                   -0      +0.10326238172    +0.0017652351819
+                   +0                  -0     +0.104351740367
+
+
+
+
+ >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+ |                                                                    |
+ | Reading pseudopotentials files:                                    |
+ | The pseudopotential file is in UPF format. The 'NC' indicates that |
+ | the type of pseudopotential is 'norm conserving'. Functional of    |
+ | exchange and correlation is decided by 4 given parameters in UPF   |
+ | file.  We also read in the 'core correction' if there exists.      |
+ | Also we can read the valence electrons number and the maximal      |
+ | angular momentum used in this pseudopotential. We also read in the |
+ | trail wave function, trail atomic density and local-pseudopotential|
+ | on logrithmic grid. The non-local pseudopotential projector is also|
+ | read in if there is any.                                           |
+ |                                                                    |
+ <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<
+
+
+
+
+                PAO radial cut off (Bohr) = 15
+
+ Read in pseudopotential file is H_ONCV_PBE-1.0.upf
+                     pseudopotential type = NC
+                            functional Ex = PBE
+                            functional Ec = 
+                          functional GCEx = 
+                          functional GCEc = 
+                 nonlocal core correction = 0
+                        valence electrons = 1
+                                     lmax = 0
+                           number of zeta = 0
+                     number of projectors = 2
+                           L of projector = 0
+                           L of projector = 0
+                PAO radial cut off (Bohr) = 15
+
+ Read in pseudopotential file is C_ONCV_PBE-1.0.upf
+                     pseudopotential type = NC
+                            functional Ex = PBE
+                            functional Ec = 
+                          functional GCEx = 
+                          functional GCEc = 
+                 nonlocal core correction = 0
+                        valence electrons = 4
+                                     lmax = 1
+                           number of zeta = 0
+                     number of projectors = 4
+                           L of projector = 0
+                           L of projector = 0
+                           L of projector = 1
+                           L of projector = 1
+     initial pseudo atomic orbital number = 0
+                                   NLOCAL = 45
+
+ SETUP THE ELECTRONS NUMBER
+             electron number of element H = 1
+       total electron number of element H = 4
+             electron number of element C = 4
+       total electron number of element C = 4
+                           occupied bands = 4
+                                   NBANDS = 14
+ DONE : SETUP UNITCELL Time : 0.070024178247 (SEC)
+
+
+
+
+
+ >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+ |                                                                    |
+ | Setup K-points                                                     |
+ | We setup the k-points according to input parameters.               |
+ | The reduced k-points are set according to symmetry operations.     |
+ | We treat the spin as another set of k-points.                      |
+ |                                                                    |
+ <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<
+
+
+
+
+
+ SETUP K-POINTS
+                                    nspin = 1
+                   Input type of k points = Monkhorst-Pack(Gamma)
+                                   nkstot = 1
+
+  KPOINTS            DIRECT_X            DIRECT_Y            DIRECT_Z              WEIGHT
+        1                   0                   0                   0                   1
+
+           k-point number in this process = 1
+       minimum distributed K point number = 1
+
+  KPOINTS         CARTESIAN_X         CARTESIAN_Y         CARTESIAN_Z              WEIGHT
+        1                   0                   0                   0                   2
+
+  KPOINTS            DIRECT_X            DIRECT_Y            DIRECT_Z              WEIGHT
+        1                   0                   0                   0                   2
+ DONE : INIT K-POINTS Time : 0.0716588154319 (SEC)
+
+
+
+
+
+ >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+ |                                                                    |
+ | Setup plane waves:                                                 |
+ | Use the energy cutoff and the lattice vectors to generate the      |
+ | dimensions of FFT grid. The number of FFT grid on each processor   |
+ | is 'nrxx'. The number of plane wave basis in reciprocal space is   |
+ | different for charege/potential and wave functions. We also set    |
+ | the 'sticks' for the parallel of FFT.                              |
+ |                                                                    |
+ <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<
+
+
+
+
+
+ SETUP THE PLANE WAVE BASIS
+     energy cutoff for wavefunc (unit:Ry) = 90
+            [fft grid for wave functions] = 120, 120, 120
+          [fft grid for charge/potential] = 120, 120, 120
+                      [fft grid division] = 1, 1, 1
+      [big fft grid for charge/potential] = 120, 120, 120
+                                     nbxx = 216000
+                                     nrxx = 216000
+
+ SETUP PLANE WAVES FOR CHARGE/POTENTIAL
+                    number of plane waves = 701419
+                         number of sticks = 9633
+
+ SETUP PLANE WAVES FOR WAVE FUNCTIONS
+                    number of plane waves = 87687
+                         number of sticks = 2409
+
+ PARALLEL PW FOR CHARGE/POTENTIAL
+     PROC   COLUMNS(POT)             PW
+        1           1204          87678
+        2           1204          87678
+        3           1205          87677
+        4           1204          87678
+        5           1204          87677
+        6           1204          87677
+        7           1204          87677
+        8           1204          87677
+ --------------- sum -------------------
+        8           9633         701419
+
+ PARALLEL PW FOR WAVE FUNCTIONS
+     PROC     COLUMNS(W)             PW
+        1            300          10959
+        2            301          10962
+        3            303          10960
+        4            302          10960
+        5            303          10961
+        6            300          10961
+        7            301          10964
+        8            299          10960
+ --------------- sum -------------------
+        8           2409          87687
+
+ SETUP COORDINATES OF PLANE WAVES
+              number of total plane waves = 701419
+
+ SETUP COORDINATES OF PLANE WAVES
+                            number of |g| = 84378
+                                  max |g| = 32.563923009
+                                  min |g| = 0
+ DONE : INIT PLANEWAVE Time : 0.350538940344 (SEC)
+
+                                     npwx = 10959
+
+ SETUP NONLOCAL PSEUDOPOTENTIALS IN PLANE WAVE BASIS
+ H non-local projectors:
+ projector 1 L=0
+ projector 2 L=0
+ C non-local projectors:
+ projector 1 L=0
+ projector 2 L=0
+ projector 3 L=1
+ projector 4 L=1
+      TOTAL NUMBER OF NONLOCAL PROJECTORS = 16
+ DONE : LOCAL POTENTIAL Time : 4.32109053986 (SEC)
+
+
+ Init Non-Local PseudoPotential table : 
+ Init Non-Local-Pseudopotential done.
+ DONE : NON-LOCAL POTENTIAL Time : 4.32724457909 (SEC)
+
+                                start_pot = atomic
+ DONE : INIT POTENTIAL Time : 4.80582 (SEC)
+
+
+ Make real space PAO into reciprocal space.
+       max mesh points in Pseudopotential = 601
+     dq(describe PAO in reciprocal space) = 0.01
+                                    max q = 1143
+
+ number of pseudo atomic orbitals for H is 0
+
+ number of pseudo atomic orbitals for C is 0
+ DONE : INIT BASIS Time : 5.09354 (SEC)
+
+ ...............Nose-Hoover Chain parameter initialization...............  
+ Temperature =    0
+ Temperature2 =    0
+ NHC frequency =    0.00120944
+ NHC chain =    4
+ Qmass  =    1822.89
+ ...............................................................  
+
+ PW ALGORITHM --------------- ION=   1  ELEC=   1--------------------------------
+  K-point    CG iter num      Time(Sec)
+        1       9.785714       1.390000
+
+ Density error is 0.942995755677
+
+ PW ALGORITHM --------------- ION=   1  ELEC=   2--------------------------------
+  K-point    CG iter num      Time(Sec)
+        1       2.285714       0.410000
+
+ Density error is 0.099685883319
+
+ PW ALGORITHM --------------- ION=   1  ELEC=   3--------------------------------
+  K-point    CG iter num      Time(Sec)
+        1       4.142857       0.650000
+
+ Density error is 0.029031982042
+
+ PW ALGORITHM --------------- ION=   1  ELEC=   4--------------------------------
+  K-point    CG iter num      Time(Sec)
+        1       4.285714       0.660000
+
+ Density error is 0.216126036110
+
+ PW ALGORITHM --------------- ION=   1  ELEC=   5--------------------------------
+  K-point    CG iter num      Time(Sec)
+        1       3.357143       0.540000
+
+ Density error is 0.000141170928
+
+ PW ALGORITHM --------------- ION=   1  ELEC=   6--------------------------------
+  K-point    CG iter num      Time(Sec)
+        1       7.357143       1.070000
+
+ Density error is 0.000036712166
+
+ PW ALGORITHM --------------- ION=   1  ELEC=   7--------------------------------
+  K-point    CG iter num      Time(Sec)
+        1       3.928571       0.680000
+
+ Density error is 0.000012403136
+
+ PW ALGORITHM --------------- ION=   1  ELEC=   8--------------------------------
+  K-point    CG iter num      Time(Sec)
+        1       4.642857       0.780000
+
+ Density error is 0.000000169540
+
+ PW ALGORITHM --------------- ION=   1  ELEC=   9--------------------------------
+  K-point    CG iter num      Time(Sec)
+        1       6.785714       1.080000
+
+ Density error is 0.000000193385
+
+ PW ALGORITHM --------------- ION=   1  ELEC=  10--------------------------------
+  K-point    CG iter num      Time(Sec)
+        1       4.000000       0.630000
+
+ Density error is 0.000000002471
+
+ PW ALGORITHM --------------- ION=   1  ELEC=  11--------------------------------
+  K-point    CG iter num      Time(Sec)
+        1       9.000000       1.160000
+
+ Density error is 0.000000000287
+
+ charge density convergence is achieved
+ final etot is -219.132652714524 eV
+
+
+
+ ><><><><><><><><><><><><><><><><><><><><><><
+
+    TOTAL-FORCE (eV/Angstrom)
+
+ ><><><><><><><><><><><><><><><><><><><><><><
+
+     atom              x              y              z
+       H1      +1.427623      -2.413519      -3.360832
+       H2      -4.528626      +0.554349      -0.282580
+       H3      +1.865702      +3.772834      -0.111599
+       H4      +0.916683      -1.897685      +3.461780
+       C1      +0.318617      -0.015979      +0.293231
+
+
+ ><><><><><><><><><><><><><><><><><><><><><><
+
+ TOTAL-STRESS (KBAR)
+
+ ><><><><><><><><><><><><><><><><><><><><><><
+
+      +10.529622      -0.107421      -0.098680
+       -0.107421      +9.970420      +0.216130
+       -0.098680      +0.216130      +9.886865
+
+output Pressure for check!
+Virtual Pressure is +20.257937 Kbar 
+Virial Term is +20.257937 Kbar 
+Kenetic Term is +0.000000 Kbar 
+
+ --------------------------------------------------
+ Molecular Dynamics (NVT) STEP 1
+ --------------------------------------------------
+--------------------------------------------------
+            SUMMARY OF NVT CALCULATION            
+ --------------------------------------------------
+ NVT Conservation     : -16.105947 (Rydberg)
+ NVT Temperature      :  +0.000000 (K)
+ NVT Kinetic energy   :  +0.000000 (Rydberg)
+ NVT Potential energy : -16.105947 (Rydberg)
+ maxForce             :  +0.007902
+ maxStep              :  +0.041308
+ MD_STEP             SystemE             Conserved           DeltaE              Temperature         
+ +1                  -8.052974           -8.052974           +0.000000           +171.583724         
+
+ PW ALGORITHM --------------- ION=+2    ELEC=+1  --------------------------------
+ K-point CG iter num    Time(Sec)      
+ +1      +54.428571     +6.400000      
+
+ Density error is +0.003416963341
+
+ PW ALGORITHM --------------- ION=+2    ELEC=+2  --------------------------------
+ K-point CG iter num    Time(Sec)      
+ +1      +2.214286      +0.340000      
+
+ Density error is +0.000062315805
+
+ PW ALGORITHM --------------- ION=+2    ELEC=+3  --------------------------------
+ K-point CG iter num    Time(Sec)      
+ +1      +4.071429      +0.560000      
+
+ Density error is +0.000015787808
+
+ PW ALGORITHM --------------- ION=+2    ELEC=+4  --------------------------------
+ K-point CG iter num    Time(Sec)      
+ +1      +3.357143      +0.480000      
+
+ Density error is +0.000001288949
+
+ PW ALGORITHM --------------- ION=+2    ELEC=+5  --------------------------------
+ K-point CG iter num    Time(Sec)      
+ +1      +5.500000      +0.750000      
+
+ Density error is +0.000000182921
+
+ PW ALGORITHM --------------- ION=+2    ELEC=+6  --------------------------------
+ K-point CG iter num    Time(Sec)      
+ +1      +2.857143      +0.420000      
+
+ Density error is +0.000000016603
+
+ PW ALGORITHM --------------- ION=+2    ELEC=+7  --------------------------------
+ K-point CG iter num    Time(Sec)      
+ +1      +5.285714      +0.700000      
+
+ Density error is +0.000000011064
+
+ PW ALGORITHM --------------- ION=+2    ELEC=+8  --------------------------------
+ K-point CG iter num    Time(Sec)      
+ +1      +2.000000      +0.330000      
+
+ Density error is +0.000000004133
+
+ PW ALGORITHM --------------- ION=+2    ELEC=+9  --------------------------------
+ K-point CG iter num    Time(Sec)      
+ +1      +3.214286      +0.470000      
+
+ Density error is +0.000000000094
+
+ charge density convergence is achieved
+ final etot is -219.442104652403 eV
+
+
+
+ ><><><><><><><><><><><><><><><><><><><><><><
+
+    TOTAL-FORCE (eV/Angstrom)
+
+ ><><><><><><><><><><><><><><><><><><><><><><
+
+ atom    x              y              z              
+ H1      +1.068960      -1.799542      -2.503128      
+ H2      -3.353024      +0.414117      -0.209592      
+ H3      +1.397261      +2.832427      -0.092488      
+ H4      +0.691597      -1.440532      +2.608917      
+ C1      +0.195206      -0.006470      +0.196291      
+
+
+ ><><><><><><><><><><><><><><><><><><><><><><
+
+ TOTAL-STRESS (KBAR)
+
+ ><><><><><><><><><><><><><><><><><><><><><><
+
+ +7.986919      -0.080516      -0.073538      
+ -0.080516      +7.635404      +0.126752      
+ -0.073538      +0.126752      +7.556286      
+
+output Pressure for check!
+Virtual Pressure is +15.557594 Kbar 
+Virial Term is +15.452406 Kbar 
+Kenetic Term is +0.105188 Kbar 
+
+ --------------------------------------------------
+ Molecular Dynamics (NVT) STEP 2
+ --------------------------------------------------
+--------------------------------------------------
+            SUMMARY OF NVT CALCULATION            
+ --------------------------------------------------
+ NVT Conservation     : -16.108768 (Rydberg)
+ NVT Temperature      : +524.091079 (K)
+ NVT Kinetic energy   : +0.019916  (Rydberg)
+ NVT Potential energy : -16.128691 (Rydberg)
+ maxForce             : +0.004333 
+ maxStep              : +0.101848 
+ MD_STEP             SystemE             Conserved           DeltaE              Temperature         
+ +2                  -8.064346           -8.054384           +0.000000           +1059.261288        
+
+ PW ALGORITHM --------------- ION=+3    ELEC=+1  --------------------------------
+ K-point CG iter num    Time(Sec)      
+ +1      +56.071429     +6.530000      
+
+ Density error is +0.019256453110
+
+ PW ALGORITHM --------------- ION=+3    ELEC=+2  --------------------------------
+ K-point CG iter num    Time(Sec)      
+ +1      +2.214286      +0.340000      
+
+ Density error is +0.000283272912
+
+ PW ALGORITHM --------------- ION=+3    ELEC=+3  --------------------------------
+ K-point CG iter num    Time(Sec)      
+ +1      +4.214286      +0.570000      
+
+ Density error is +0.000097131520
+
+ PW ALGORITHM --------------- ION=+3    ELEC=+4  --------------------------------
+ K-point CG iter num    Time(Sec)      
+ +1      +2.714286      +0.400000      
+
+ Density error is +0.000008019387
+
+ PW ALGORITHM --------------- ION=+3    ELEC=+5  --------------------------------
+ K-point CG iter num    Time(Sec)      
+ +1      +4.642857      +0.630000      
+
+ Density error is +0.000001180377
+
+ PW ALGORITHM --------------- ION=+3    ELEC=+6  --------------------------------
+ K-point CG iter num    Time(Sec)      
+ +1      +3.571429      +0.500000      
+
+ Density error is +0.000000049998
+
+ PW ALGORITHM --------------- ION=+3    ELEC=+7  --------------------------------
+ K-point CG iter num    Time(Sec)      
+ +1      +5.500000      +0.740000      
+
+ Density error is +0.000000005236
+
+ PW ALGORITHM --------------- ION=+3    ELEC=+8  --------------------------------
+ K-point CG iter num    Time(Sec)      
+ +1      +5.285714      +0.690000      
+
+ Density error is +0.000000019403
+
+ PW ALGORITHM --------------- ION=+3    ELEC=+9  --------------------------------
+ K-point CG iter num    Time(Sec)      
+ +1      +2.571429      +0.390000      
+
+ Density error is +0.000000001790
+
+ PW ALGORITHM --------------- ION=+3    ELEC=+10 --------------------------------
+ K-point CG iter num    Time(Sec)      
+ +1      +4.000000      +0.550000      
+
+ Density error is +0.000000000200
+
+ charge density convergence is achieved
+ final etot is -219.862372141037 eV
+
+
+
+ ><><><><><><><><><><><><><><><><><><><><><><
+
+    TOTAL-FORCE (eV/Angstrom)
+
+ ><><><><><><><><><><><><><><><><><><><><><><
+
+ atom    x              y              z              
+ H1      +0.332157      -0.540133      -0.744680      
+ H2      -0.978294      +0.129701      -0.061949      
+ H3      +0.426044      +0.880050      -0.050137      
+ H4      +0.219024      -0.477786      +0.818662      
+ C1      +0.001069      +0.008168      +0.038104      
+
+
+ ><><><><><><><><><><><><><><><><><><><><><><
+
+ TOTAL-STRESS (KBAR)
+
+ ><><><><><><><><><><><><><><><><><><><><><><
+
+ +2.479531      -0.031426      -0.026005      
+ -0.031426      +2.489387      -0.034015      
+ -0.026005      -0.034015      +2.420180      
+
+output Pressure for check!
+Virtual Pressure is +5.575435 Kbar 
+Virial Term is +4.926065 Kbar 
+Kenetic Term is +0.649370 Kbar 
+
+ --------------------------------------------------
+ Molecular Dynamics (NVT) STEP 3
+ --------------------------------------------------
+--------------------------------------------------
+            SUMMARY OF NVT CALCULATION            
+ --------------------------------------------------
+ NVT Conservation     : -16.111265 (Rydberg)
+ NVT Temperature      : +1261.973956 (K)
+ NVT Kinetic energy   : +0.047957  (Rydberg)
+ NVT Potential energy : -16.159581 (Rydberg)
+ maxForce             : +0.000370 
+ maxStep              : +0.117517 
+ MD_STEP             SystemE             Conserved           DeltaE              Temperature         
+ +3                  -8.079790           -8.055632           +0.000000           +1447.243804        
+
+
+ --------------------------------------------
+ !FINAL_ETOT_IS -219.8623721410366443 eV
+ --------------------------------------------
+
+
+
+
+
+
+  |CLASS_NAME---------|NAME---------------|TIME(Sec)-----|CALLS----|AVG------|PER%-------
+                       total               +75.201        15        +5.01     +100.00   %
+   Run_pw              plane_wave_line     +75.18         1         +75.18    +99.97    %
+   PW_Basis            gen_pw              +0.28          1         +0.28     +0.37     %
+   Run_MD_PW           md_cells_pw         +74.83         1         +74.83    +99.51    %
+   ppcell_vl           init_vloc           +3.95          1         +3.95     +5.25     %
+   Potential           init_pot            +0.79          4         +0.20     +1.05     %
+   FFT                 FFT3D               +28.10         8433      +0.00     +37.37    %
+   Charge              atomic_rho          +2.57          7         +0.37     +3.42     %
+   Potential           v_of_rho            +3.44          34        +0.10     +4.57     %
+   H_XC_pw             v_xc                +3.23          37        +0.09     +4.29     %
+   H_Hartree_pw        v_hartree           +0.42          34        +0.01     +0.56     %
+   wavefunc            wfcinit             +1.09          4         +0.27     +1.45     %
+   pp_cell_vnl         getvnl              +0.15          40        +0.00     +0.20     %
+   Hamilt_PW           diagH_subspace      +3.43          34        +0.10     +4.56     %
+   Hamilt_PW           h_psi               +29.25         3312      +0.01     +38.89    %
+   Hamilt_PW           vloc                +26.78         3312      +0.01     +35.61    %
+   Hamilt_PW           vnl                 +2.38          3312      +0.00     +3.16     %
+   Hamilt_PW           add_nonlocal_pp     +1.01          3312      +0.00     +1.34     %
+   Run_MD_PW           md_ions_pw          +70.11         1         +70.11    +93.22    %
+   Electrons           self_consistent     +60.10         3         +20.03    +79.92    %
+   Electrons           c_bands             +31.03         30        +1.03     +41.27    %
+   Hamilt              diagH_pw            +30.90         30        +1.03     +41.09    %
+   Diago_CG            diag                +27.87         32        +0.87     +37.06    %
+   Charge              sum_band            +2.85          30        +0.10     +3.79     %
+   Charge              rho_mpi             +1.04          30        +0.03     +1.39     %
+   Charge              mix_rho             +0.97          30        +0.03     +1.29     %
+   Forces              cal_force_nl        +0.24          3         +0.08     +0.32     %
+   Stress_PW           cal_stress          +3.15          3         +1.05     +4.19     %
+   Stress_Func         stress_ew           +22.56         2         +11.28    +29.99    %
+   Force_Func          stress_ew           +22.55         2         +11.28    +29.99    %
+   Stress_Func         stress_gga          +0.13          3         +0.04     +0.17     %
+   Stress_Func         stress_loc          +1.37          3         +0.46     +1.82     %
+   Stress_Func         stres_nl            +1.54          3         +0.51     +2.05     %
+ ----------------------------------------------------------------------------------------
+
+ CLASS_NAME---------|NAME---------------|MEMORY(MB)--------
+                                         +71.1170
+ Charge_Pulay        Rrho                +13.1836       
+ Charge_Pulay        dRrho               +11.5356       
+ Charge_Pulay        drho                +11.5356       
+ Use_FFT             porter              +3.2959        
+ PW_Basis            struc_fac           +2.6757        
+ wavefunc            evc                 +2.3411        
+ Charge              rho                 +1.6479        
+ Charge              rho_save            +1.6479        
+ Charge              rho_core            +1.6479        
+ Potential           vltot               +1.6479        
+ Potential           vr                  +1.6479        
+ Potential           vr_eff              +1.6479        
+ Potential           vr_eff1             +1.6479        
+ Potential           vnew                +1.6479        
+ Charge_Pulay        rho_save2           +1.6479        
+ ----------------------------------------------------------
+
+ Start  Time  : Fri Nov 12 18:16:22 2021
+ Finish Time  : Fri Nov 12 18:17:37 2021
+ Total  Time  : 0 h 1 mins 15 secs 
diff --git a/tests/data/out_data_02_md_abacus/02.md/sys-0004-0001/scale-0.950/000001/STRU b/tests/data/out_data_02_md_abacus/02.md/sys-0004-0001/scale-0.950/000001/STRU
new file mode 100644
index 000000000..07964f6fe
--- /dev/null
+++ b/tests/data/out_data_02_md_abacus/02.md/sys-0004-0001/scale-0.950/000001/STRU
@@ -0,0 +1,25 @@
+ATOMIC_SPECIES
+H 1.008 H_ONCV_PBE-1.0.upf
+C 12.010 C_ONCV_PBE-1.0.upf
+
+LATTICE_CONSTANT
+1.8897261254578281
+
+LATTICE_VECTORS
+9.706914371019787 0.0 0.0 
+-0.2813826030727322 9.684068712553056 0.0 
+0.1582462664821918 -0.16381766835153533 9.582973858264781 
+
+ATOMIC_POSITIONS
+Cartesian    # Cartesian(Unit is LATTICE_CONSTANT)
+H
+0.0
+4
+5.096428397218 3.892435586573 3.461810245711 1 1 1
+3.799158121761 4.554674552629 4.165563541923 1 1 1
+5.223899470809 5.330330533668 4.211137245440 1 1 1
+5.005416874557 3.981655544542 5.086650081968 1 1 1
+C
+0.0
+1
+4.779871851926 4.438976241080 4.227727834445 1 1 1
diff --git a/tests/data/out_data_02_md_abacus/02.md/sys-0004-0001/scale-0.950/000002/INPUT b/tests/data/out_data_02_md_abacus/02.md/sys-0004-0001/scale-0.950/000002/INPUT
new file mode 100644
index 000000000..c3181c397
--- /dev/null
+++ b/tests/data/out_data_02_md_abacus/02.md/sys-0004-0001/scale-0.950/000002/INPUT
@@ -0,0 +1,20 @@
+INPUT_PARAMETERS
+
+calculation md
+atom_file           STRU
+kpoint_file         KPT
+pseudo_dir ./
+ntype 2
+symmetry 1
+ecutwfc 90
+
+npool 1
+
+mixing_type pulay
+mixing_beta 0.4
+
+nstep 3
+force_thr_ev 0.02
+#move_method cg
+out_stru 0
+stress 1
diff --git a/tests/data/out_data_02_md_abacus/02.md/sys-0004-0001/scale-0.950/000002/OUT.ABACUS/INPUT b/tests/data/out_data_02_md_abacus/02.md/sys-0004-0001/scale-0.950/000002/OUT.ABACUS/INPUT
new file mode 100644
index 000000000..63bd0ed40
--- /dev/null
+++ b/tests/data/out_data_02_md_abacus/02.md/sys-0004-0001/scale-0.950/000002/OUT.ABACUS/INPUT
@@ -0,0 +1,263 @@
+INPUT_PARAMETERS
+#Parameters (1.General)
+suffix              ABACUS #the name of main output directory
+latname             test #the name of lattice name
+atom_file           STRU #the filename of file containing atom positions
+kpoint_file         KPT #the name of file containing k points
+pseudo_dir          .// #the directory containing pseudo files
+orbital_dir          #the directory containing orbital files
+pseudo_type         auto #the type pseudo files
+pseudo_rcut         15 #cut-off radius for radial integration
+renormwithmesh      0 #0: use our own mesh to do radial renormalization; 1: use mesh as in QE
+lmaxmax             2 #maximum of l channels used
+dft_functional      none #exchange correlation functional
+calculation         md #test; scf; relax; nscf; ienvelope; istate;
+ntype               2 #atom species number
+nspin               1 #1: single spin; 2: up and down spin; 4: noncollinear spin
+nbands              0 #number of bands
+nbands_sto          0 #number of stochastic bands
+nbands_istate       5 #number of bands around Fermi level for istate calulation
+nche_sto            0 #number of orders for Chebyshev expansion in stochastic DFT
+symmetry            0 #turn symmetry on or off
+set_vel             0 #read velocity from STRU or not
+symmetry_prec       1e-05 #accuracy for symmetry
+nelec               0 #input number of electrons
+tot_magnetization   0 #total magnetization of the system
+
+#Parameters (2.PW)
+ecutwfc             90 ##energy cutoff for wave functions
+diago_cg_maxiter    50 #max iteration number for cg
+diago_cg_prec       1 #diago_cg_prec
+ethr                0.01 #threshold for eigenvalues is cg electron iterations
+dr2                 1e-09 #charge density error
+start_wfc           atomic #start wave functions are from 'atomic' or 'file'
+start_charge        atomic #start charge is from 'atomic' or file
+charge_extrap       atomic #atomic; first-order; second-order; dm:coefficients of SIA
+out_charge          0 #>0 output charge density for selected electron steps
+out_potential       0 #output realspace potential
+out_wf              0 #output wave functions
+out_dos             0 #output energy and dos
+out_band            0 #output energy and band structure
+restart_save        0 #print to disk every step for restart
+restart_load        0 #restart from disk
+read_file_dir       auto #directory of files for reading
+nx                  0 #number of points along x axis for FFT grid
+ny                  0 #number of points along y axis for FFT grid
+nz                  0 #number of points along z axis for FFT grid
+cell_factor         1.2 #used in the construction of the pseudopotential tables
+
+#Parameters (3.Relaxation)
+ks_solver           cg #cg; dav; lapack; genelpa; hpseps; scalapack_gvx
+niter               40 ##number of electron iterations
+force_set           0 #output the force_set or not
+nstep               3 #number of ion iteration steps
+out_stru            0 #output the structure files after each ion step
+force_thr           0.00077787 #force threshold, unit: Ry/Bohr
+force_thr_ev        0.02 #force threshold, unit: eV/Angstrom
+force_thr_ev2       0 #force invalid threshold, unit: eV/Angstrom
+cg_threshold        0.5 #threshold for switching from cg to bfgs, unit: eV/Angstrom
+stress_thr          0.01 #stress threshold
+press1              0 #target pressure, unit: KBar
+press2              0 #target pressure, unit: KBar
+press3              0 #target pressure, unit: KBar
+bfgs_w1             0.01 #wolfe condition 1 for bfgs
+bfgs_w2             0.5 #wolfe condition 2 for bfgs
+trust_radius_max    0.8 #maximal trust radius, unit: Bohr
+trust_radius_min    1e-05 #minimal trust radius, unit: Bohr
+trust_radius_ini    0.5 #initial trust radius, unit: Bohr
+stress              1 #calculate the stress or not
+fixed_axes          None #which axes are fixed
+move_method         cg #bfgs; sd; cg; cg_bfgs;
+out_level           m #ie(for electrons); i(for ions);
+out_dm              0 #>0 output density matrix
+out_descriptor      0 #>0 compute descriptor for deepks
+lmax_descriptor     2 #>0 lmax used in descriptor for deepks
+
+#Parameters (4.LCAO)
+basis_type          pw #PW; LCAO in pw; LCAO
+new_dm              1 #Type of density matrix; 0: old 1: new
+search_radius       -1 #input search radius (Bohr)
+search_pbc          1 #input periodic boundary condition
+lcao_ecut           0 #energy cutoff for LCAO
+lcao_dk             0.01 #delta k for 1D integration in LCAO
+lcao_dr             0.01 #delta r for 1D integration in LCAO
+lcao_rmax           30 #max R for 1D two-center integration table
+out_hs              0 #output H and S matrix
+out_hs2             0 #output H(R) and S(R) matrix
+out_r               0 #output r(R) matrix
+out_lowf            0 #ouput LCAO wave functions
+bx                  1 #division of an element grid in FFT grid along x
+by                  1 #division of an element grid in FFT grid along y
+bz                  1 #division of an element grid in FFT grid along z
+
+#Parameters (5.Smearing)
+smearing            fixed #type of smearing: gauss; fd; fixed; mp; mp2; mv
+sigma               0.01 #energy range for smearing
+
+#Parameters (6.Charge Mixing)
+mixing_type         pulay #plain; kerker; pulay; pulay-kerker; broyden
+mixing_beta         0.4 #mixing parameter: 0 means no new charge
+mixing_ndim         8 #mixing dimension in pulay
+mixing_gg0          0 #mixing parameter in kerker
+
+#Parameters (7.DOS)
+dos_emin_ev         -15 #minimal range for dos
+dos_emax_ev         15 #maximal range for dos
+dos_edelta_ev       0.01 #delta energy for dos
+dos_scale           0.01 #scale dos range by
+dos_sigma           0.07 #gauss b coefficeinet(default=0.07)
+
+#Parameters (8.Technique)
+gamma_only          0 #gamma only, only used in LCAO basis
+diago_proc          8 #number of proc used to diago
+npool               1 #number of pools for k points, pw only
+mem_saver           0 #memory saver for many k points used
+printe              100 #print band energy for selectively ionic steps
+
+#Parameters (9.SIAO)
+selinv_npole        40 #number of selected poles
+selinv_temp         2000 #temperature for Fermi-Dirac distribution
+selinv_gap          0 #supposed gap in the calculation
+selinv_deltae       2 #expected energy range
+selinv_mu           -1 #chosen mu as Fermi energy
+selinv_threshold    0.001 #threshold for calculated electron number
+selinv_niter        50 #max number of steps to update mu
+
+#Parameters (10.Molecular dynamics)
+md_mdtype           1 #choose ensemble
+md_potential        FP #choose potential
+md_dt               1 #time step
+mnhc                4 #number of Nose-Hoover chains
+md_qmass            1 #mass of thermostat
+md_tfirst           0 #temperature first
+md_tlast            0 #temperature last
+md_dumpmdfred       1 #The period to dump MD information for monitoring and restarting MD
+md_mdoutpath        mdoutput #output path of md
+md_rstmd            0 #whether restart
+md_fixtemperature   1 #period to change temperature
+md_ediff            0.0001 #parameter for constraining total energy change
+md_ediffg           0.001 #parameter for constraining max force change
+NVT_tau             0 #parameter for adjust effect of thermostat
+NVT_control         1 #choose which thermostat used in NVT ensemble
+rcut_lj             8.5 #cutoff radius of LJ potential
+epsilon_lj          0.01032 #the value of epsilon for LJ potential
+sigma_lj            3.405 #the value of sigma for LJ potential
+
+#Parameters (11.Efield)
+efield              0 #add electric field
+edir                1 #add electric field
+emaxpos             0.5 #maximal position of efield [0,1)
+eopreg              0.1 #where sawlike potential decrease
+eamp                0.001 #amplitute of the efield, unit is a.u.
+eamp_v              0.05144 #amplitute of the efield, unit is V/A
+
+#Parameters (12.Test)
+out_alllog          0 #output information for each processor, when parallel
+nurse               0 #for coders
+colour              0 #for coders, make their live colourful
+t_in_h              1 #calculate the kinetic energy or not
+vl_in_h             1 #calculate the local potential or not
+vnl_in_h            1 #calculate the nonlocal potential or not
+vh_in_h             1 #calculate the hartree potential or not
+vxc_in_h            1 #calculate the xc potential or not
+vion_in_h           1 #calculate the local ionic potential or not
+test_force          0 #test the force
+test_stress         0 #test the force
+
+#Parameters (13.Other Methods)
+mlwf_flag           0 #turn MLWF on or off
+opt_epsilon2        0 #calculate the dielectic function
+opt_nbands          0 #number of bands for optical calculation
+
+#Parameters (14.VdW Correction)
+vdw_method          none #the method of calculating vdw (none ; d2 ; d3_0 ; d3_bj
+vdw_s6              default #scale parameter of d2/d3_0/d3_bj
+vdw_s8              default #scale parameter of d3_0/d3_bj
+vdw_a1              default #damping parameter of d3_0/d3_bj
+vdw_a2              default #damping parameter of d3_bj
+vdw_d               20 #damping parameter of d2
+vdw_abc             0 #third-order term?
+vdw_C6_file         default #filename of C6
+vdw_C6_unit         Jnm6/mol #unit of C6, Jnm6/mol or eVA6
+vdw_R0_file         default #filename of R0
+vdw_R0_unit         A #unit of R0, A or Bohr
+vdw_model           radius #expression model of periodic structure, radius or period
+vdw_radius          default #radius cutoff for periodic structure
+vdw_radius_unit     Bohr #unit of radius cutoff for periodic structure
+vdw_cn_thr          40 #radius cutoff for cn
+vdw_cn_thr_unit     Bohr #unit of cn_thr, Bohr or Angstrom
+vdw_period          3 3 3 #periods of periodic structure
+
+#Parameters (15.spectrum)
+spectral_type       None #the type of the calculated spectrum
+spectral_method     0 #0: tddft(linear response)
+kernel_type         rpa #the kernel type: rpa, tdlda ...
+eels_method         0 #0: hilbert_transform method; 1: standard method
+absorption_method   0 #0: vasp's method  1: pwscf's method
+system              bulk #the calculate system
+eta                 0.05 #eta(Ry)
+domega              0.01 #domega(Ry)
+nomega              300 #nomega
+ecut_chi            1 #the dimension of chi matrix
+q_start             0.1   0.1   0.1  #the position of the first q point in direct coordinate
+q_direction         1   0   0  #the q direction
+nq                  1 #the total number of qpoints for calculation
+out_epsilon         1 #output epsilon or not
+out_chi             0 #output chi or not
+out_chi0            0 #output chi0 or not
+fermi_level         0 #the change of the fermi_level(Ry)
+coulomb_cutoff      0 # turn on the coulomb_cutoff or not
+kmesh_interpolation 0 #calculting <i,0|j,R>
+qcar                0   0   0  #(unit: 2PI/lat0)
+ocp                 0 #change occupation or not
+ocp_set             none #set occupation
+lcao_box            10   10   10  #the scale for searching the existence of the overlap <i,0|j,R>
+ mulliken           0 # mulliken  charge or not
+intrasmear          0 #Eta
+shift               0 #shift
+metalcalc           0 #metal or not
+eps_degauss         0.01 #degauss in calculating epsilon0
+noncolin            0 #using non-collinear-spin
+lspinorb            0 #consider the spin-orbit interaction
+
+#Parameters (17.exx)
+exx_hybrid_type     no #no, hf, pbe0, hse or opt_orb
+exx_hybrid_alpha    0.25 #
+exx_hse_omega       0.11 #
+exx_separate_loop   1 #0 or 1
+exx_hybrid_step     100 #
+exx_lambda          0.3 #
+exx_pca_threshold   0 #
+exx_c_threshold     0 #
+exx_v_threshold     0 #
+exx_dm_threshold    0 #
+exx_schwarz_threshold0 #
+exx_cauchy_threshold0 #
+exx_ccp_threshold   1e-08 #
+exx_ccp_rmesh_times 10 #
+exx_distribute_type htime #htime or kmeans1 or kmeans2
+exx_opt_orb_lmax    0 #
+exx_opt_orb_ecut    0 #
+exx_opt_orb_tolerence0 #
+
+#Parameters (17.tddft)
+tddft               0 #calculate tddft or not
+td_dr2              1e-09 #threshold for electronic iteration of tddft
+td_dt               0.02 #time of ion step
+td_force_dt         0.02 #time of force change
+td_val_elec_01      1 #td_val_elec_01
+td_val_elec_02      1 #td_val_elec_02
+td_val_elec_03      1 #td_val_elec_03
+td_vext             0 #add extern potential or not
+td_vext_dire        1 #extern potential direction
+td_timescale        0.5 #extern potential td_timescale
+td_vexttype         1 #extern potential type
+td_vextout          0 #output extern potential or not
+td_dipoleout        0 #output dipole or not
+
+#Parameters (18.berry_wannier)
+berry_phase         0 #calculate berry phase or not
+gdir                3 #calculate the polarization in the direction of the lattice std::vector
+towannier90         0 #use wannier90 code interface or not
+nnkpfile            seedname.nnkp #the wannier90 code nnkp file name
+wannier_spin        up #calculate spin in wannier90 code interface
diff --git a/tests/data/out_data_02_md_abacus/02.md/sys-0004-0001/scale-0.950/000002/OUT.ABACUS/STRU_MD b/tests/data/out_data_02_md_abacus/02.md/sys-0004-0001/scale-0.950/000002/OUT.ABACUS/STRU_MD
new file mode 100644
index 000000000..f42357382
--- /dev/null
+++ b/tests/data/out_data_02_md_abacus/02.md/sys-0004-0001/scale-0.950/000002/OUT.ABACUS/STRU_MD
@@ -0,0 +1,27 @@
+ATOMIC_SPECIES
+H 1.008 H_ONCV_PBE-1.0.upf
+C 12.01 C_ONCV_PBE-1.0.upf
+
+LATTICE_CONSTANT
+1.88972612546
+
+LATTICE_VECTORS
+9.27069258481 0 0 #latvec1
+0.0128238456952 9.56209520274 0 #latvec2
+0.169560774735 -0.0300305282636 9.58609795568 #latvec3
+
+ATOMIC_POSITIONS
+Direct
+
+H #label
+0 #magnetism
+4 #number of atoms
+0.547461705223 0.400166750312 0.349585199322 1 1 1 0 0 0
+0.387154932277 0.478943964961 0.433851040704 1 1 1 0 0 0
+0.560703231408 0.571623190735 0.438580636423 1 1 1 0 0 0
+0.532932139137 0.411873023092 0.541312594704 1 1 1 0 0 0
+
+C #label
+0 #magnetism
+1 #number of atoms
+0.507726212428 0.465642779417 0.440714011322 1 1 1 0 0 0
diff --git a/tests/data/out_data_02_md_abacus/02.md/sys-0004-0001/scale-0.950/000002/OUT.ABACUS/STRU_READIN_ADJUST.cif b/tests/data/out_data_02_md_abacus/02.md/sys-0004-0001/scale-0.950/000002/OUT.ABACUS/STRU_READIN_ADJUST.cif
new file mode 100644
index 000000000..6d8352991
--- /dev/null
+++ b/tests/data/out_data_02_md_abacus/02.md/sys-0004-0001/scale-0.950/000002/OUT.ABACUS/STRU_READIN_ADJUST.cif
@@ -0,0 +1,24 @@
+data_test
+
+_audit_creation_method generated by ABACUS
+
+_cell_length_a 9.27069
+_cell_length_b 9.5621
+_cell_length_c 9.58764
+_cell_angle_alpha 90.1781
+_cell_angle_beta 88.9867
+_cell_angle_gamma 89.9232
+
+_symmetry_space_group_name_H-M 
+_symmetry_Int_Tables_number 
+
+loop_
+_atom_site_label
+_atom_site_fract_x
+_atom_site_fract_y
+_atom_site_fract_z
+H 0.542192 0.408202 0.360768
+H 0.401673 0.477208 0.434698
+H 0.554241 0.559124 0.439031
+H 0.529933 0.417895 0.530426
+C 0.507735 0.465662 0.44058
diff --git a/tests/data/out_data_02_md_abacus/02.md/sys-0004-0001/scale-0.950/000002/OUT.ABACUS/md_pos_1.cif b/tests/data/out_data_02_md_abacus/02.md/sys-0004-0001/scale-0.950/000002/OUT.ABACUS/md_pos_1.cif
new file mode 100644
index 000000000..bd632634b
--- /dev/null
+++ b/tests/data/out_data_02_md_abacus/02.md/sys-0004-0001/scale-0.950/000002/OUT.ABACUS/md_pos_1.cif
@@ -0,0 +1,24 @@
+data_test
+
+_audit_creation_method generated by ABACUS
+
+_cell_length_a 9.27069
+_cell_length_b 9.5621
+_cell_length_c 9.58764
+_cell_angle_alpha 90.1781
+_cell_angle_beta 88.9867
+_cell_angle_gamma 89.9232
+
+_symmetry_space_group_name_H-M 
+_symmetry_Int_Tables_number 
+
+loop_
+_atom_site_label
+_atom_site_fract_x
+_atom_site_fract_y
+_atom_site_fract_z
+H 0.543005 0.406936 0.359006
+H 0.399395 0.477474 0.434569
+H 0.555241 0.561082 0.43897
+H 0.530384 0.416975 0.532107
+C 0.507737 0.465659 0.440603
diff --git a/tests/data/out_data_02_md_abacus/02.md/sys-0004-0001/scale-0.950/000002/OUT.ABACUS/md_pos_2.cif b/tests/data/out_data_02_md_abacus/02.md/sys-0004-0001/scale-0.950/000002/OUT.ABACUS/md_pos_2.cif
new file mode 100644
index 000000000..724fd225e
--- /dev/null
+++ b/tests/data/out_data_02_md_abacus/02.md/sys-0004-0001/scale-0.950/000002/OUT.ABACUS/md_pos_2.cif
@@ -0,0 +1,24 @@
+data_test
+
+_audit_creation_method generated by ABACUS
+
+_cell_length_a 9.27069
+_cell_length_b 9.5621
+_cell_length_c 9.58764
+_cell_angle_alpha 90.1781
+_cell_angle_beta 88.9867
+_cell_angle_gamma 89.9232
+
+_symmetry_space_group_name_H-M 
+_symmetry_Int_Tables_number 
+
+loop_
+_atom_site_label
+_atom_site_fract_x
+_atom_site_fract_y
+_atom_site_fract_z
+H 0.545037 0.403807 0.354649
+H 0.393743 0.47814 0.434243
+H 0.55774 0.565945 0.438806
+H 0.53153 0.414656 0.536324
+C 0.507736 0.465651 0.440656
diff --git a/tests/data/out_data_02_md_abacus/02.md/sys-0004-0001/scale-0.950/000002/OUT.ABACUS/md_pos_3.cif b/tests/data/out_data_02_md_abacus/02.md/sys-0004-0001/scale-0.950/000002/OUT.ABACUS/md_pos_3.cif
new file mode 100644
index 000000000..659d52e66
--- /dev/null
+++ b/tests/data/out_data_02_md_abacus/02.md/sys-0004-0001/scale-0.950/000002/OUT.ABACUS/md_pos_3.cif
@@ -0,0 +1,24 @@
+data_test
+
+_audit_creation_method generated by ABACUS
+
+_cell_length_a 9.27069
+_cell_length_b 9.5621
+_cell_length_c 9.58764
+_cell_angle_alpha 90.1781
+_cell_angle_beta 88.9867
+_cell_angle_gamma 89.9232
+
+_symmetry_space_group_name_H-M 
+_symmetry_Int_Tables_number 
+
+loop_
+_atom_site_label
+_atom_site_fract_x
+_atom_site_fract_y
+_atom_site_fract_z
+H 0.547462 0.400167 0.349585
+H 0.387155 0.478944 0.433851
+H 0.560703 0.571623 0.438581
+H 0.532932 0.411873 0.541313
+C 0.507726 0.465643 0.440714
diff --git a/tests/data/out_data_02_md_abacus/02.md/sys-0004-0001/scale-0.950/000002/OUT.ABACUS/running_md.log b/tests/data/out_data_02_md_abacus/02.md/sys-0004-0001/scale-0.950/000002/OUT.ABACUS/running_md.log
new file mode 100644
index 000000000..2a1ad64a8
--- /dev/null
+++ b/tests/data/out_data_02_md_abacus/02.md/sys-0004-0001/scale-0.950/000002/OUT.ABACUS/running_md.log
@@ -0,0 +1,701 @@
+                                                                                     
+                             WELCOME TO ABACUS                                       
+                                                                                     
+               'Atomic-orbital Based Ab-initio Computation at UStc'                  
+                                                                                     
+                     Website: http://abacus.ustc.edu.cn/                             
+                                                                                     
+    Version: Parallel, in development
+    Processor Number is 8
+    Start Time is Fri Nov 12 18:17:38 2021
+                                                                                     
+ ------------------------------------------------------------------------------------
+
+ READING GENERAL INFORMATION
+                           global_out_dir = OUT.ABACUS/
+                           global_in_card = INPUT
+                               pseudo_dir = 
+                              orbital_dir = 
+                              pseudo_type = auto
+                                    DRANK = 1
+                                    DSIZE = 8
+                                   DCOLOR = 1
+                                    GRANK = 1
+                                    GSIZE = 1
+
+
+
+
+ >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+ |                                                                    |
+ | Reading atom information in unitcell:                              |
+ | From the input file and the structure file we know the number of   |
+ | different elments in this unitcell, then we list the detail        |
+ | information for each element, especially the zeta and polar atomic |
+ | orbital number for each element. The total atom number is counted. |
+ | We calculate the nearest atom distance for each atom and show the  |
+ | Cartesian and Direct coordinates for each atom. We list the file   |
+ | address for atomic orbitals. The volume and the lattice vectors    |
+ | in real and reciprocal space is also shown.                        |
+ |                                                                    |
+ <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<
+
+
+
+
+ READING UNITCELL INFORMATION
+                                    ntype = 2
+                 atom label for species 1 = H
+                 atom label for species 2 = C
+                  lattice constant (Bohr) = 1.88973
+              lattice constant (Angstrom) = 1
+
+ READING ATOM TYPE 1
+                               atom label = H
+                      L=0, number of zeta = 1
+                      L=1, number of zeta = 1
+                      L=2, number of zeta = 1
+             number of atom for this type = 4
+                      start magnetization = FALSE
+                      start magnetization = FALSE
+                      start magnetization = FALSE
+                      start magnetization = FALSE
+
+ READING ATOM TYPE 2
+                               atom label = C
+                      L=0, number of zeta = 1
+                      L=1, number of zeta = 1
+                      L=2, number of zeta = 1
+             number of atom for this type = 1
+                      start magnetization = FALSE
+
+                        TOTAL ATOM NUMBER = 5
+
+ CARTESIAN COORDINATES ( UNIT = 1.88973 Bohr ).
+         atom                   x                   y                   z                 mag                  vx                  vy                  vz
+      tauc_H1       5.09290605164       3.89242871555       3.45835777937                   0                   0                   0                   0
+      tauc_H2       3.80361094208       4.55005711875       4.16705754763                   0                   0                   0                   0
+      tauc_H3       5.21981288147       5.33321039636       4.20859510266                   0                   0                   0                   0
+      tauc_H4       5.00814830724        3.9800234484       5.08471194545                   0                   0                   0                   0
+      tauc_C1       4.78773457902       4.43947390549       4.22344175994                   0                   0                   0                   0
+
+
+                          Volume (Bohr^3) = 5734.60762332
+                             Volume (A^3) = 849.780160031
+
+ Lattice vectors: (Cartesian coordinate: in unit of a_0)
+       +9.27069258481                  +0                  +0
+     +0.0128238456952      +9.56209520274                  +0
+      +0.169560774735    -0.0300305282636      +9.58609795568
+ Reciprocal vectors: (Cartesian coordinate: in unit of 2 pi/a_0)
+      +0.107866806158  -0.000144661525376     -0.001908422339
+                   -0     +0.104579590435  +0.000327618219725
+                   +0                  +0     +0.104317732264
+
+
+
+
+ >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+ |                                                                    |
+ | Reading pseudopotentials files:                                    |
+ | The pseudopotential file is in UPF format. The 'NC' indicates that |
+ | the type of pseudopotential is 'norm conserving'. Functional of    |
+ | exchange and correlation is decided by 4 given parameters in UPF   |
+ | file.  We also read in the 'core correction' if there exists.      |
+ | Also we can read the valence electrons number and the maximal      |
+ | angular momentum used in this pseudopotential. We also read in the |
+ | trail wave function, trail atomic density and local-pseudopotential|
+ | on logrithmic grid. The non-local pseudopotential projector is also|
+ | read in if there is any.                                           |
+ |                                                                    |
+ <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<
+
+
+
+
+                PAO radial cut off (Bohr) = 15
+
+ Read in pseudopotential file is H_ONCV_PBE-1.0.upf
+                     pseudopotential type = NC
+                            functional Ex = PBE
+                            functional Ec = 
+                          functional GCEx = 
+                          functional GCEc = 
+                 nonlocal core correction = 0
+                        valence electrons = 1
+                                     lmax = 0
+                           number of zeta = 0
+                     number of projectors = 2
+                           L of projector = 0
+                           L of projector = 0
+                PAO radial cut off (Bohr) = 15
+
+ Read in pseudopotential file is C_ONCV_PBE-1.0.upf
+                     pseudopotential type = NC
+                            functional Ex = PBE
+                            functional Ec = 
+                          functional GCEx = 
+                          functional GCEc = 
+                 nonlocal core correction = 0
+                        valence electrons = 4
+                                     lmax = 1
+                           number of zeta = 0
+                     number of projectors = 4
+                           L of projector = 0
+                           L of projector = 0
+                           L of projector = 1
+                           L of projector = 1
+     initial pseudo atomic orbital number = 0
+                                   NLOCAL = 45
+
+ SETUP THE ELECTRONS NUMBER
+             electron number of element H = 1
+       total electron number of element H = 4
+             electron number of element C = 4
+       total electron number of element C = 4
+                           occupied bands = 4
+                                   NBANDS = 14
+ DONE : SETUP UNITCELL Time : 0.0822040801286 (SEC)
+
+
+
+
+
+ >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+ |                                                                    |
+ | Setup K-points                                                     |
+ | We setup the k-points according to input parameters.               |
+ | The reduced k-points are set according to symmetry operations.     |
+ | We treat the spin as another set of k-points.                      |
+ |                                                                    |
+ <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<
+
+
+
+
+
+ SETUP K-POINTS
+                                    nspin = 1
+                   Input type of k points = Monkhorst-Pack(Gamma)
+                                   nkstot = 1
+
+  KPOINTS            DIRECT_X            DIRECT_Y            DIRECT_Z              WEIGHT
+        1                   0                   0                   0                   1
+
+           k-point number in this process = 1
+       minimum distributed K point number = 1
+
+  KPOINTS         CARTESIAN_X         CARTESIAN_Y         CARTESIAN_Z              WEIGHT
+        1                   0                   0                   0                   2
+
+  KPOINTS            DIRECT_X            DIRECT_Y            DIRECT_Z              WEIGHT
+        1                   0                   0                   0                   2
+ DONE : INIT K-POINTS Time : 0.0836835908704 (SEC)
+
+
+
+
+
+ >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+ |                                                                    |
+ | Setup plane waves:                                                 |
+ | Use the energy cutoff and the lattice vectors to generate the      |
+ | dimensions of FFT grid. The number of FFT grid on each processor   |
+ | is 'nrxx'. The number of plane wave basis in reciprocal space is   |
+ | different for charege/potential and wave functions. We also set    |
+ | the 'sticks' for the parallel of FFT.                              |
+ |                                                                    |
+ <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<
+
+
+
+
+
+ SETUP THE PLANE WAVE BASIS
+     energy cutoff for wavefunc (unit:Ry) = 90
+            [fft grid for wave functions] = 108, 120, 120
+          [fft grid for charge/potential] = 108, 120, 120
+                      [fft grid division] = 1, 1, 1
+      [big fft grid for charge/potential] = 108, 120, 120
+                                     nbxx = 194400
+                                     nrxx = 194400
+
+ SETUP PLANE WAVES FOR CHARGE/POTENTIAL
+                    number of plane waves = 661353
+                         number of sticks = 9057
+
+ SETUP PLANE WAVES FOR WAVE FUNCTIONS
+                    number of plane waves = 82689
+                         number of sticks = 2267
+
+ PARALLEL PW FOR CHARGE/POTENTIAL
+     PROC   COLUMNS(POT)             PW
+        1           1132          82670
+        2           1132          82669
+        3           1132          82669
+        4           1132          82669
+        5           1132          82669
+        6           1132          82669
+        7           1133          82669
+        8           1132          82669
+ --------------- sum -------------------
+        8           9057         661353
+
+ PARALLEL PW FOR WAVE FUNCTIONS
+     PROC     COLUMNS(W)             PW
+        1            284          10334
+        2            283          10336
+        3            283          10338
+        4            281          10335
+        5            285          10338
+        6            285          10336
+        7            282          10334
+        8            284          10338
+ --------------- sum -------------------
+        8           2267          82689
+
+ SETUP COORDINATES OF PLANE WAVES
+              number of total plane waves = 661353
+
+ SETUP COORDINATES OF PLANE WAVES
+                            number of |g| = 79694
+                                  max |g| = 32.5641662388
+                                  min |g| = 0
+ DONE : INIT PLANEWAVE Time : 0.336783995619 (SEC)
+
+                                     npwx = 10334
+
+ SETUP NONLOCAL PSEUDOPOTENTIALS IN PLANE WAVE BASIS
+ H non-local projectors:
+ projector 1 L=0
+ projector 2 L=0
+ C non-local projectors:
+ projector 1 L=0
+ projector 2 L=0
+ projector 3 L=1
+ projector 4 L=1
+      TOTAL NUMBER OF NONLOCAL PROJECTORS = 16
+ DONE : LOCAL POTENTIAL Time : 4.04769805988 (SEC)
+
+
+ Init Non-Local PseudoPotential table : 
+ Init Non-Local-Pseudopotential done.
+ DONE : NON-LOCAL POTENTIAL Time : 4.05365722452 (SEC)
+
+                                start_pot = atomic
+ DONE : INIT POTENTIAL Time : 4.48892 (SEC)
+
+
+ Make real space PAO into reciprocal space.
+       max mesh points in Pseudopotential = 601
+     dq(describe PAO in reciprocal space) = 0.01
+                                    max q = 1143
+
+ number of pseudo atomic orbitals for H is 0
+
+ number of pseudo atomic orbitals for C is 0
+ DONE : INIT BASIS Time : 4.74304 (SEC)
+
+ ...............Nose-Hoover Chain parameter initialization...............  
+ Temperature =    0
+ Temperature2 =    0
+ NHC frequency =    0.00120944
+ NHC chain =    4
+ Qmass  =    1822.89
+ ...............................................................  
+
+ PW ALGORITHM --------------- ION=   1  ELEC=   1--------------------------------
+  K-point    CG iter num      Time(Sec)
+        1      10.000000       1.100000
+
+ Density error is 0.960510453558
+
+ PW ALGORITHM --------------- ION=   1  ELEC=   2--------------------------------
+  K-point    CG iter num      Time(Sec)
+        1       2.285714       0.310000
+
+ Density error is 0.098733734228
+
+ PW ALGORITHM --------------- ION=   1  ELEC=   3--------------------------------
+  K-point    CG iter num      Time(Sec)
+        1       4.071429       0.500000
+
+ Density error is 0.029156016548
+
+ PW ALGORITHM --------------- ION=   1  ELEC=   4--------------------------------
+  K-point    CG iter num      Time(Sec)
+        1       3.714286       0.450000
+
+ Density error is 0.157357850345
+
+ PW ALGORITHM --------------- ION=   1  ELEC=   5--------------------------------
+  K-point    CG iter num      Time(Sec)
+        1       3.142857       0.390000
+
+ Density error is 0.000022976111
+
+ PW ALGORITHM --------------- ION=   1  ELEC=   6--------------------------------
+  K-point    CG iter num      Time(Sec)
+        1       8.785714       0.970000
+
+ Density error is 0.000027903812
+
+ PW ALGORITHM --------------- ION=   1  ELEC=   7--------------------------------
+  K-point    CG iter num      Time(Sec)
+        1       4.357143       0.530000
+
+ Density error is 0.000007318066
+
+ PW ALGORITHM --------------- ION=   1  ELEC=   8--------------------------------
+  K-point    CG iter num      Time(Sec)
+        1       5.000000       0.590000
+
+ Density error is 0.000000148874
+
+ PW ALGORITHM --------------- ION=   1  ELEC=   9--------------------------------
+  K-point    CG iter num      Time(Sec)
+        1       6.428571       0.730000
+
+ Density error is 0.000000001372
+
+ PW ALGORITHM --------------- ION=   1  ELEC=  10--------------------------------
+  K-point    CG iter num      Time(Sec)
+        1       7.714286       0.860000
+
+ Density error is 0.000000001003
+
+ PW ALGORITHM --------------- ION=   1  ELEC=  11--------------------------------
+  K-point    CG iter num      Time(Sec)
+        1       7.785714       0.880000
+
+ Density error is 0.000000000059
+
+ charge density convergence is achieved
+ final etot is -219.118728218927 eV
+
+
+
+ ><><><><><><><><><><><><><><><><><><><><><><
+
+    TOTAL-FORCE (eV/Angstrom)
+
+ ><><><><><><><><><><><><><><><><><><><><><><
+
+     atom              x              y              z
+       H1      +1.508322      -2.517782      -3.530747
+       H2      -4.418462      +0.530736      -0.259007
+       H3      +1.940423      +3.914120      -0.121649
+       H4      +0.930235      -1.848593      +3.369226
+       C1      +0.039482      -0.078480      +0.542177
+
+
+ ><><><><><><><><><><><><><><><><><><><><><><
+
+ TOTAL-STRESS (KBAR)
+
+ ><><><><><><><><><><><><><><><><><><><><><><
+
+      +11.019212      -0.012921      -0.249753
+       -0.012921     +10.888803      +0.464085
+       -0.249753      +0.464085     +10.579625
+
+output Pressure for check!
+Virtual Pressure is +21.658426 Kbar 
+Virial Term is +21.658426 Kbar 
+Kenetic Term is +0.000000 Kbar 
+
+ --------------------------------------------------
+ Molecular Dynamics (NVT) STEP 1
+ --------------------------------------------------
+--------------------------------------------------
+            SUMMARY OF NVT CALCULATION            
+ --------------------------------------------------
+ NVT Conservation     : -16.104924 (Rydberg)
+ NVT Temperature      :  +0.000000 (K)
+ NVT Kinetic energy   :  +0.000000 (Rydberg)
+ NVT Potential energy : -16.104924 (Rydberg)
+ maxForce             :  +0.007972
+ maxStep              :  +0.041509
+ MD_STEP             SystemE             Conserved           DeltaE              Temperature         
+ +1                  -8.052462           -8.052462           +0.000000           +175.027577         
+
+ PW ALGORITHM --------------- ION=+2    ELEC=+1  --------------------------------
+ K-point CG iter num    Time(Sec)      
+ +1      +55.142857     +5.680000      
+
+ Density error is +0.003488598323
+
+ PW ALGORITHM --------------- ION=+2    ELEC=+2  --------------------------------
+ K-point CG iter num    Time(Sec)      
+ +1      +2.214286      +0.300000      
+
+ Density error is +0.000064088512
+
+ PW ALGORITHM --------------- ION=+2    ELEC=+3  --------------------------------
+ K-point CG iter num    Time(Sec)      
+ +1      +4.071429      +0.480000      
+
+ Density error is +0.000016147980
+
+ PW ALGORITHM --------------- ION=+2    ELEC=+4  --------------------------------
+ K-point CG iter num    Time(Sec)      
+ +1      +3.214286      +0.410000      
+
+ Density error is +0.000001278683
+
+ PW ALGORITHM --------------- ION=+2    ELEC=+5  --------------------------------
+ K-point CG iter num    Time(Sec)      
+ +1      +5.071429      +0.600000      
+
+ Density error is +0.000000184850
+
+ PW ALGORITHM --------------- ION=+2    ELEC=+6  --------------------------------
+ K-point CG iter num    Time(Sec)      
+ +1      +3.214286      +0.410000      
+
+ Density error is +0.000000013531
+
+ PW ALGORITHM --------------- ION=+2    ELEC=+7  --------------------------------
+ K-point CG iter num    Time(Sec)      
+ +1      +5.285714      +0.610000      
+
+ Density error is +0.000000010165
+
+ PW ALGORITHM --------------- ION=+2    ELEC=+8  --------------------------------
+ K-point CG iter num    Time(Sec)      
+ +1      +2.000000      +0.290000      
+
+ Density error is +0.000000003623
+
+ PW ALGORITHM --------------- ION=+2    ELEC=+9  --------------------------------
+ K-point CG iter num    Time(Sec)      
+ +1      +2.928571      +0.370000      
+
+ Density error is +0.000000000004
+
+ charge density convergence is achieved
+ final etot is -219.434191715312 eV
+
+
+
+ ><><><><><><><><><><><><><><><><><><><><><><
+
+    TOTAL-FORCE (eV/Angstrom)
+
+ ><><><><><><><><><><><><><><><><><><><><><><
+
+ atom    x              y              z              
+ H1      +1.133157      -1.856662      -2.608308      
+ H2      -3.288841      +0.401876      -0.196306      
+ H3      +1.454909      +2.915560      -0.103398      
+ H4      +0.716634      -1.407419      +2.547272      
+ C1      -0.015860      -0.053356      +0.360740      
+
+
+ ><><><><><><><><><><><><><><><><><><><><><><
+
+ TOTAL-STRESS (KBAR)
+
+ ><><><><><><><><><><><><><><><><><><><><><><
+
+ +8.401340      -0.025640      -0.170148      
+ -0.025640      +8.286073      +0.280673      
+ -0.170148      +0.280673      +8.068639      
+
+output Pressure for check!
+Virtual Pressure is +16.617778 Kbar 
+Virial Term is +16.504034 Kbar 
+Kenetic Term is +0.113744 Kbar 
+
+ --------------------------------------------------
+ Molecular Dynamics (NVT) STEP 2
+ --------------------------------------------------
+--------------------------------------------------
+            SUMMARY OF NVT CALCULATION            
+ --------------------------------------------------
+ NVT Conservation     : -16.107810 (Rydberg)
+ NVT Temperature      : +533.989848 (K)
+ NVT Kinetic energy   : +0.020293  (Rydberg)
+ NVT Potential energy : -16.128110 (Rydberg)
+ maxForce             : +0.004362 
+ maxStep              : +0.102614 
+ MD_STEP             SystemE             Conserved           DeltaE              Temperature         
+ +2                  -8.064055           -8.053905           +0.000000           +1078.821137        
+
+ PW ALGORITHM --------------- ION=+3    ELEC=+1  --------------------------------
+ K-point CG iter num    Time(Sec)      
+ +1      +53.785714     +5.530000      
+
+ Density error is +0.019612648889
+
+ PW ALGORITHM --------------- ION=+3    ELEC=+2  --------------------------------
+ K-point CG iter num    Time(Sec)      
+ +1      +2.214286      +0.300000      
+
+ Density error is +0.000290072895
+
+ PW ALGORITHM --------------- ION=+3    ELEC=+3  --------------------------------
+ K-point CG iter num    Time(Sec)      
+ +1      +4.142857      +0.490000      
+
+ Density error is +0.000099169017
+
+ PW ALGORITHM --------------- ION=+3    ELEC=+4  --------------------------------
+ K-point CG iter num    Time(Sec)      
+ +1      +2.714286      +0.350000      
+
+ Density error is +0.000008092362
+
+ PW ALGORITHM --------------- ION=+3    ELEC=+5  --------------------------------
+ K-point CG iter num    Time(Sec)      
+ +1      +4.428571      +0.530000      
+
+ Density error is +0.000001211193
+
+ PW ALGORITHM --------------- ION=+3    ELEC=+6  --------------------------------
+ K-point CG iter num    Time(Sec)      
+ +1      +3.357143      +0.420000      
+
+ Density error is +0.000000051304
+
+ PW ALGORITHM --------------- ION=+3    ELEC=+7  --------------------------------
+ K-point CG iter num    Time(Sec)      
+ +1      +5.500000      +0.630000      
+
+ Density error is +0.000000007503
+
+ PW ALGORITHM --------------- ION=+3    ELEC=+8  --------------------------------
+ K-point CG iter num    Time(Sec)      
+ +1      +4.857143      +0.580000      
+
+ Density error is +0.000000014633
+
+ PW ALGORITHM --------------- ION=+3    ELEC=+9  --------------------------------
+ K-point CG iter num    Time(Sec)      
+ +1      +2.214286      +0.300000      
+
+ Density error is +0.000000002243
+
+ PW ALGORITHM --------------- ION=+3    ELEC=+10 --------------------------------
+ K-point CG iter num    Time(Sec)      
+ +1      +4.142857      +0.500000      
+
+ Density error is +0.000000000398
+
+ charge density convergence is achieved
+ final etot is -219.861273145100 eV
+
+
+
+ ><><><><><><><><><><><><><><><><><><><><><><
+
+    TOTAL-FORCE (eV/Angstrom)
+
+ ><><><><><><><><><><><><><><><><><><><><><><
+
+ atom    x              y              z              
+ H1      +0.370637      -0.522900      -0.745579      
+ H2      -0.985036      +0.136881      -0.067108      
+ H3      +0.457129      +0.867257      -0.061860      
+ H4      +0.261706      -0.471416      +0.808625      
+ C1      -0.104436      -0.009822      +0.065922      
+
+
+ ><><><><><><><><><><><><><><><><><><><><><><
+
+ TOTAL-STRESS (KBAR)
+
+ ><><><><><><><><><><><><><><><><><><><><><><
+
+ +2.700073      -0.048954      -0.024676      
+ -0.048954      +2.601966      -0.047102      
+ -0.024676      -0.047102      +2.553528      
+
+output Pressure for check!
+Virtual Pressure is +5.938130 Kbar 
+Virial Term is +5.237045 Kbar 
+Kenetic Term is +0.701085 Kbar 
+
+ --------------------------------------------------
+ Molecular Dynamics (NVT) STEP 3
+ --------------------------------------------------
+--------------------------------------------------
+            SUMMARY OF NVT CALCULATION            
+ --------------------------------------------------
+ NVT Conservation     : -16.110343 (Rydberg)
+ NVT Temperature      : +1283.993234 (K)
+ NVT Kinetic energy   : +0.048794  (Rydberg)
+ NVT Potential energy : -16.159500 (Rydberg)
+ maxForce             : +0.000376 
+ maxStep              : +0.119327 
+ MD_STEP             SystemE             Conserved           DeltaE              Temperature         
+ +3                  -8.079750           -8.055171           +0.000000           +1471.487172        
+
+
+ --------------------------------------------
+ !FINAL_ETOT_IS -219.8612731451002276 eV
+ --------------------------------------------
+
+
+
+
+
+
+  |CLASS_NAME---------|NAME---------------|TIME(Sec)-----|CALLS----|AVG------|PER%-------
+                       total               +68.402        15        +4.56     +100.00   %
+   Run_pw              plane_wave_line     +68.38         1         +68.38    +99.97    %
+   PW_Basis            gen_pw              +0.25          1         +0.25     +0.37     %
+   Run_MD_PW           md_cells_pw         +68.05         1         +68.05    +99.48    %
+   ppcell_vl           init_vloc           +3.69          1         +3.69     +5.39     %
+   Potential           init_pot            +0.71          4         +0.18     +1.04     %
+   FFT                 FFT3D               +23.26         8449      +0.00     +34.00    %
+   Charge              atomic_rho          +2.26          7         +0.32     +3.31     %
+   Potential           v_of_rho            +3.00          34        +0.09     +4.38     %
+   H_XC_pw             v_xc                +2.82          37        +0.08     +4.13     %
+   H_Hartree_pw        v_hartree           +0.36          34        +0.01     +0.53     %
+   wavefunc            wfcinit             +0.99          4         +0.25     +1.44     %
+   pp_cell_vnl         getvnl              +0.14          40        +0.00     +0.20     %
+   Hamilt_PW           diagH_subspace      +2.84          34        +0.08     +4.15     %
+   Hamilt_PW           h_psi               +24.69         3320      +0.01     +36.09    %
+   Hamilt_PW           vloc                +22.48         3320      +0.01     +32.86    %
+   Hamilt_PW           vnl                 +2.12          3320      +0.00     +3.10     %
+   Hamilt_PW           add_nonlocal_pp     +0.94          3320      +0.00     +1.37     %
+   Run_MD_PW           md_ions_pw          +63.66         1         +63.66    +93.06    %
+   Electrons           self_consistent     +54.24         3         +18.08    +79.30    %
+   Electrons           c_bands             +26.27         30        +0.88     +38.41    %
+   Hamilt              diagH_pw            +26.15         30        +0.87     +38.23    %
+   Diago_CG            diag                +23.65         32        +0.74     +34.57    %
+   Charge              sum_band            +2.40          30        +0.08     +3.50     %
+   Charge              rho_mpi             +0.91          30        +0.03     +1.33     %
+   Charge              mix_rho             +0.81          30        +0.03     +1.18     %
+   Forces              cal_force_nl        +0.22          3         +0.07     +0.33     %
+   Stress_PW           cal_stress          +3.14          3         +1.05     +4.59     %
+   Stress_Func         stress_ew           +20.85         2         +10.42    +30.48    %
+   Force_Func          stress_ew           +20.85         2         +10.42    +30.48    %
+   Stress_Func         stress_gga          +0.12          3         +0.04     +0.17     %
+   Stress_Func         stress_loc          +1.30          3         +0.43     +1.91     %
+   Stress_Func         stres_nl            +1.62          3         +0.54     +2.36     %
+ ----------------------------------------------------------------------------------------
+
+ CLASS_NAME---------|NAME---------------|MEMORY(MB)--------
+                                         +64.7285
+ Charge_Pulay        Rrho                +11.8652       
+ Charge_Pulay        dRrho               +10.3821       
+ Charge_Pulay        drho                +10.3821       
+ Use_FFT             porter              +2.9663        
+ PW_Basis            struc_fac           +2.5229        
+ wavefunc            evc                 +2.2076        
+ Charge              rho                 +1.4832        
+ Charge              rho_save            +1.4832        
+ Charge              rho_core            +1.4832        
+ Potential           vltot               +1.4832        
+ Potential           vr                  +1.4832        
+ Potential           vr_eff              +1.4832        
+ Potential           vr_eff1             +1.4832        
+ Potential           vnew                +1.4832        
+ Charge_Pulay        rho_save2           +1.4832        
+ ----------------------------------------------------------
+
+ Start  Time  : Fri Nov 12 18:17:38 2021
+ Finish Time  : Fri Nov 12 18:18:46 2021
+ Total  Time  : 0 h 1 mins 8 secs 
diff --git a/tests/data/out_data_02_md_abacus/02.md/sys-0004-0001/scale-0.950/000002/STRU b/tests/data/out_data_02_md_abacus/02.md/sys-0004-0001/scale-0.950/000002/STRU
new file mode 100644
index 000000000..8bc79faf7
--- /dev/null
+++ b/tests/data/out_data_02_md_abacus/02.md/sys-0004-0001/scale-0.950/000002/STRU
@@ -0,0 +1,25 @@
+ATOMIC_SPECIES
+H 1.008 H_ONCV_PBE-1.0.upf
+C 12.010 C_ONCV_PBE-1.0.upf
+
+LATTICE_CONSTANT
+1.8897261254578281
+
+LATTICE_VECTORS
+9.270692584805424 0.0 0.0 
+0.01282384569524753 9.562095202737858 0.0 
+0.16956077473517553 -0.030030528263640357 9.586097955682344 
+
+ATOMIC_POSITIONS
+Cartesian    # Cartesian(Unit is LATTICE_CONSTANT)
+H
+0.0
+4
+5.092906051636 3.892428715541 3.458357779363 1 1 1
+3.803610942086 4.550057118756 4.167057547630 1 1 1
+5.219812881472 5.333210396361 4.208595102670 1 1 1
+5.008148307232 3.980023448407 5.084711945455 1 1 1
+C
+0.0
+1
+4.787734579020 4.439473905493 4.223441759937 1 1 1
diff --git a/tests/data/test_coll_abacus.py b/tests/data/test_coll_abacus.py
new file mode 100644
index 000000000..6a73b7233
--- /dev/null
+++ b/tests/data/test_coll_abacus.py
@@ -0,0 +1,63 @@
+import os,sys,json,glob,shutil
+import dpdata
+import numpy as np
+import unittest
+
+sys.path.insert(0, os.path.abspath(os.path.join(os.path.dirname(__file__), '..')))
+__package__ = 'data'
+from .context import coll_abacus_md
+from .context import out_dir_name
+from .context import abacus_param_file
+from .context import setUpModule
+
+class TestCollAbacus(unittest.TestCase):
+    def setUp(self):
+        with open (abacus_param_file, 'r') as fp :
+            jdata = json.load (fp)
+        self.odir = out_dir_name(jdata)
+        assert os.path.isdir('out_data_02_md_abacus'), 'out data for post fp vasp should exist'
+        if os.path.isdir(self.odir) :
+            shutil.rmtree(self.odir)
+        shutil.copytree('out_data_02_md_abacus', self.odir)
+        self.ref_coord = np.reshape(np.genfromtxt("abacus.out/coord.raw"), [9, 5, 3])
+        self.ref_cell = np.reshape(np.genfromtxt("abacus.out/box.raw"), [9, 3, 3])
+        self.ref_e = np.reshape(np.genfromtxt("abacus.out/energy.raw"), [9, ])
+        self.ref_f = np.reshape(np.genfromtxt("abacus.out/force.raw"), [9, 5, 3])
+        self.ref_v = np.reshape(np.genfromtxt("abacus.out/virial.raw"), [9, 3, 3])
+    def tearDown(self):
+        #print("escape.")
+        shutil.rmtree(self.odir)
+
+    def test_coll(self):
+
+        with open (abacus_param_file, 'r') as fp :
+            jdata = json.load (fp)
+        jdata['out_dir'] = self.odir
+        print(os.getcwd())
+        coll_abacus_md(jdata)
+        
+        sys = dpdata.LabeledSystem(self.odir + '/02.md/sys-0004-0001/deepmd//', fmt = 'deepmd/raw')
+        self.assertEqual(sys.get_nframes(), 9)
+            
+        for ff in range(9) :
+            self.assertAlmostEqual(self.ref_e[ff], sys.data['energies'][ff])
+        for ff in range(9) :
+            for ii in range(5) :
+                for dd in range(3) :
+                    self.assertAlmostEqual(self.ref_coord[ff][ii][dd], 
+                                           sys.data['coords'][ff][ii][dd])
+                    self.assertAlmostEqual(self.ref_f[ff][ii][dd], 
+                                           sys.data['forces'][ff][ii][dd])
+        for ff in range(9):
+            for ii in range(3) :
+                for jj in range(3) :
+                    self.assertAlmostEqual(self.ref_v[ff][ii][jj], 
+                                           sys.data['virials'][ff][ii][jj], places = 5)
+                    self.assertAlmostEqual(self.ref_cell[ff][ii][jj], 
+                                           sys.data['cells'][ff][ii][jj])
+                    
+if __name__ == '__main__':
+    unittest.main()
+        
+
+    
diff --git a/tests/data/test_coll_vasp.py b/tests/data/test_coll_vasp.py
index 716e67163..b13f99403 100644
--- a/tests/data/test_coll_vasp.py
+++ b/tests/data/test_coll_vasp.py
@@ -84,6 +84,8 @@ def test_coll(self):
                     self.assertAlmostEqual(ref_cell[ff][ii][jj], 
                                            sys.data['cells'][ff][ii][jj])
 
+if __name__ == '__main__':
+    unittest.main()
         
 
     
diff --git a/tests/data/test_gen_bulk.py b/tests/data/test_gen_bulk.py
index 73572d4e8..54a9cfd61 100644
--- a/tests/data/test_gen_bulk.py
+++ b/tests/data/test_gen_bulk.py
@@ -12,6 +12,8 @@ def setUp(self):
         self.alloy=[] 
         with open (param_file, 'r') as fp :
             jdata = json.load (fp)
+        if "init_fp_style" not in jdata:
+            jdata["init_fp_style"] = "VASP"
         out_dir = out_dir_name(jdata)
         self.out_dir= out_dir
         jdata['out_dir'] = out_dir
@@ -52,3 +54,7 @@ def test(self):
             for scale in scales:
                 perts=glob.glob(os.path.join(scale,"[0-9]*")) 
                 self.assertEqual(len(perts),self.pert_numb+1)
+
+
+if __name__ == '__main__':
+    unittest.main()
\ No newline at end of file
diff --git a/tests/data/test_gen_bulk_abacus.py b/tests/data/test_gen_bulk_abacus.py
new file mode 100644
index 000000000..4ac7ef39f
--- /dev/null
+++ b/tests/data/test_gen_bulk_abacus.py
@@ -0,0 +1,55 @@
+import os,sys,json,glob,shutil
+import unittest
+
+sys.path.insert(0, os.path.abspath(os.path.join(os.path.dirname(__file__), '..')))
+__package__ = 'data'
+from .context import setUpModule
+from .context_bulk import *
+
+class TestGenBulkABACUS(unittest.TestCase):
+    def setUp(self):
+        self.alloy=[] 
+        with open (abacus_param_file, 'r') as fp :
+            jdata = json.load (fp)
+        out_dir = out_dir_name(jdata)
+        self.out_dir= out_dir
+        jdata['out_dir'] = out_dir
+        self.elements=jdata["elements"]
+        self.scale_numb=len(jdata["scale"])
+        self.pert_numb=jdata["pert_numb"]
+        self.root_dir= out_dir
+        create_path(out_dir)
+        stru_data = make_unit_cell_ABACUS(jdata)
+        supercell_stru = make_super_cell_ABACUS(jdata, stru_data)            
+        place_element_ABACUS(jdata, supercell_stru)
+        make_abacus_relax(jdata, {"fp_resources":{}})
+        make_scale_ABACUS(jdata)
+        pert_scaled(jdata)
+
+    def tearDown(self):
+        shutil.rmtree(self.root_dir)
+
+    def test(self):
+        path=self.out_dir+"/00.place_ele"
+        #struct0=Structure.from_file(os.path.join(path,"STRU"))
+        alloys=glob.glob(os.path.join(path,"sys-*"))
+        stru0 = get_abacus_STRU(os.path.join(alloys[0], "STRU"))
+        self.assertEqual(len(alloys),stru0['coords'].shape[0]-1)
+        for ii in alloys:
+            elem_numb=[int(i) for i in ii.split('/')[-1].split('-')[1:]]
+            struct=get_abacus_STRU(os.path.join(ii,"STRU"))
+            self.assertEqual(struct["atom_names"],self.elements)
+            self.assertEqual(struct["atom_numbs"], elem_numb)
+        path=self.out_dir+"/01.scale_pert"
+        alloys=glob.glob(os.path.join(path,"sys-*"))
+        self.assertEqual(len(alloys), stru0['coords'].shape[0]-1)
+        for ii in alloys:
+            scales=glob.glob(os.path.join(ii,"scale-*"))
+            self.assertEqual(len(scales),self.scale_numb)
+            for scale in scales:
+                perts=glob.glob(os.path.join(scale,"[0-9]*")) 
+                self.assertEqual(len(perts),self.pert_numb+1)
+
+
+if __name__ == '__main__':
+    unittest.main()
\ No newline at end of file
diff --git a/tests/generator/out_data_post_fp_cp2k/orig/box.raw b/tests/generator/out_data_post_fp_cp2k/orig/box.raw
index 7de7fc209..ba9babfb2 100644
--- a/tests/generator/out_data_post_fp_cp2k/orig/box.raw
+++ b/tests/generator/out_data_post_fp_cp2k/orig/box.raw
@@ -1 +1 @@
-1.080400000000000027e+01 0.000000000000000000e+00 0.000000000000000000e+00 0.000000000000000000e+00 1.049799999999999933e+01 0.000000000000000000e+00 0.000000000000000000e+00 0.000000000000000000e+00 1.095599999999999952e+01
+1.080399990081787109e+01 0.000000000000000000e+00 0.000000000000000000e+00 0.000000000000000000e+00 1.049800014495849609e+01 0.000000000000000000e+00 0.000000000000000000e+00 0.000000000000000000e+00 1.095600032806396484e+01
diff --git a/tests/generator/out_data_post_fp_cp2k/orig/coord.raw b/tests/generator/out_data_post_fp_cp2k/orig/coord.raw
index f95b14882..fbad9852a 100644
--- a/tests/generator/out_data_post_fp_cp2k/orig/coord.raw
+++ b/tests/generator/out_data_post_fp_cp2k/orig/coord.raw
@@ -1 +1 @@
-1.027355000000000018e+00 1.706661999999999901e+00 1.602476000000000012e+00 3.963681999999999928e+00 3.976694999999999869e+00 3.215037000000000145e+00 4.365914000000000073e+00 5.882829000000000086e+00 5.464286000000000421e+00 1.528405999999999931e+00 2.262055000000000149e+00 3.791755000000000209e+00 6.766289000000000442e+00 7.323279000000000316e+00 7.395023000000000124e+00 8.059174999999999756e+00 9.176418999999999215e+00 5.758306000000000147e+00
+1.027354955673217773e+00 1.706662058830261230e+00 1.602476000785827637e+00 3.963681936264038086e+00 3.976695060729980469e+00 3.215037107467651367e+00 4.365913867950439453e+00 5.882829189300537109e+00 5.464285850524902344e+00 1.528406023979187012e+00 2.262054920196533203e+00 3.791754961013793945e+00 6.766289234161376953e+00 7.323278903961181641e+00 7.395022869110107422e+00 8.059174537658691406e+00 9.176419258117675781e+00 5.758306026458740234e+00
diff --git a/tests/generator/out_data_post_fp_cp2k/orig/energy.raw b/tests/generator/out_data_post_fp_cp2k/orig/energy.raw
index 362e9a65e..16e1e92a4 100644
--- a/tests/generator/out_data_post_fp_cp2k/orig/energy.raw
+++ b/tests/generator/out_data_post_fp_cp2k/orig/energy.raw
@@ -1 +1 @@
--8.447582606992446017e+02
+-8.447582397460937500e+02
diff --git a/tests/generator/out_data_post_fp_cp2k/orig/force.raw b/tests/generator/out_data_post_fp_cp2k/orig/force.raw
index 0ad41126e..eb099f7db 100644
--- a/tests/generator/out_data_post_fp_cp2k/orig/force.raw
+++ b/tests/generator/out_data_post_fp_cp2k/orig/force.raw
@@ -1 +1 @@
-6.917656471387700901e-01 7.553510904559461725e-01 2.274964715661485837e+00 -3.209683176564304130e-01 2.775192417423087421e-01 9.094059481875964579e-01 -6.332576187642065257e-02 -6.449617955424929994e-01 -8.145296625904011600e-01 -1.756151021831240944e-01 -3.121818289867506202e-01 -2.260577849622959601e+00 1.112470664210258198e+00 1.688659044047888358e+00 -1.721519802047959624e+00 -1.208800137434334454e+00 -1.778025455114995435e+00 1.601097547549200639e+00
+6.917656660079956055e-01 7.553510665893554688e-01 2.274964809417724609e+00 -3.209683299064636230e-01 2.775192558765411377e-01 9.094060063362121582e-01 -6.332576274871826172e-02 -6.449618339538574219e-01 -8.145296573638916016e-01 -1.756150871515274048e-01 -3.121818304061889648e-01 -2.260577917098999023e+00 1.112470626831054688e+00 1.688659071922302246e+00 -1.721519827842712402e+00 -1.208800196647644043e+00 -1.778025507926940918e+00 1.601097583770751953e+00