diff --git a/.github/workflows/mirror_gitee.yml b/.github/workflows/mirror_gitee.yml
new file mode 100644
index 000000000..35d6d0c52
--- /dev/null
+++ b/.github/workflows/mirror_gitee.yml
@@ -0,0 +1,19 @@
+name: Mirror to Gitee Repo
+
+on: [ push, delete, create ]
+
+# Ensures that only one mirror task will run at a time.
+concurrency:
+  group: git-mirror
+
+jobs:
+  git-mirror:
+    runs-on: ubuntu-latest
+    steps:
+      - uses: wearerequired/git-mirror-action@v1
+        env:
+          ORGANIZATION: deepmodeling
+          SSH_PRIVATE_KEY: ${{ secrets.SYNC_GITEE_PRIVATE_KEY }}
+        with:
+          source-repo: "git@github.com:deepmodeling/dpgen.git"
+          destination-repo: "git@gitee.com:deepmodeling/dpgen.git"
diff --git a/.gitignore b/.gitignore
index 0bf470ad4..f833e149e 100644
--- a/.gitignore
+++ b/.gitignore
@@ -39,3 +39,4 @@ dpgen.egg-info
 dbconfig.json
 .vscode/*
 .idea/*
+_build
diff --git a/README.md b/README.md
index c20e0882a..8462ccaf2 100644
--- a/README.md
+++ b/README.md
@@ -85,23 +85,23 @@ and if everything works, it gives
 ```
 DeepModeling
 ------------
-Version: 0.5.1.dev53+gddbeee7.d20191020
-Date:    Oct-07-2019
-Path:    /home/me/miniconda3/envs/py363/lib/python3.6/site-packages/dpgen-0.5.1.dev53+gddbeee7.d20191020-py3.6.egg/dpgen
+Version: 0.9.2
+Date:    Mar-25-2021
+Path:    /root/yuzhi/dpgen-test/lib/python3.6/site-packages/dpgen
 
-Dependency
+Reference
+------------
+Please cite:
+Yuzhi Zhang, Haidi Wang, Weijie Chen, Jinzhe Zeng, Linfeng Zhang, Han Wang, and Weinan E,
+DP-GEN: A concurrent learning platform for the generation of reliable deep learning
+based potential energy models, Computer Physics Communications, 2020, 107206.
 ------------
-     numpy     1.17.2   /home/me/miniconda3/envs/py363/lib/python3.6/site-packages/numpy
-    dpdata     0.1.10   /home/me/miniconda3/envs/py363/lib/python3.6/site-packages/dpdata-0.1.10-py3.6.egg/dpdata
-  pymatgen   2019.7.2   /home/me/miniconda3/envs/py363/lib/python3.6/site-packages/pymatgen
-     monty      2.0.4   /home/me/miniconda3/envs/py363/lib/python3.6/site-packages/monty
-       ase     3.17.0   /home/me/miniconda3/envs/py363/lib/python3.6/site-packages/ase-3.17.0-py3.6.egg/ase
-  paramiko      2.6.0   /home/me/miniconda3/envs/py363/lib/python3.6/site-packages/paramiko
- custodian  2019.2.10   /home/me/miniconda3/envs/py363/lib/python3.6/site-packages/custodian
 
 Description
 ------------
-usage: dpgen [-h] {init_surf,init_bulk,run,run/report,test,db} ...
+usage: dpgen [-h]
+             {init_surf,init_bulk,auto_gen_param,init_reaction,run,run/report,collect,simplify,autotest,db}
+             ...
 
 dpgen is a convenient script that uses DeepGenerator to prepare initial data,
 drive DeepMDkit and analyze results. This script works based on several sub-
@@ -109,18 +109,21 @@ commands with their own options. To see the options for the sub-commands, type
 "dpgen sub-command -h".
 
 positional arguments:
-  {init_surf,init_bulk,run,run/report,test,db}
+  {init_surf,init_bulk,auto_gen_param,init_reaction,run,run/report,collect,simplify,autotest,db}
     init_surf           Generating initial data for surface systems.
     init_bulk           Generating initial data for bulk systems.
+    auto_gen_param      auto gen param.json
+    init_reaction       Generating initial data for reactive systems.
     run                 Main process of Deep Potential Generator.
     run/report          Report the systems and the thermodynamic conditions of
                         the labeled frames.
-    test                Auto-test for Deep Potential.
-    db                  Collecting data from Deep Generator.
+    collect             Collect data.
+    simplify            Simplify data.
+    autotest            Auto-test for Deep Potential.
+    db                  Collecting data from DP-GEN.
 
 optional arguments:
   -h, --help            show this help message and exit
-
 ```
 
 
@@ -380,9 +383,7 @@ In `PARAM`, you can specialize the task as you expect.
   "init_data_sys": [
     "CH4.POSCAR.01x01x01/02.md/sys-0004-0001/deepmd"
   ],
-  "init_batch_size": [
-    8
-  ],
+
   "sys_configs_prefix": "....../init/",
   "sys_configs": [
     [
@@ -392,63 +393,73 @@ In `PARAM`, you can specialize the task as you expect.
       "CH4.POSCAR.01x01x01/01.scale_pert/sys-0004-0001/scale*/00001*/POSCAR"
     ]
   ],
-  "sys_batch_size": [
-    8,
-    8,
-    8,
-    8
-  ],
+ 
   "_comment": " that's all ",
   "numb_models": 4,
   "train_param": "input.json",
   "default_training_param": {
-    "_comment": "that's all",
-    "use_smooth": true,
-    "sel_a": [
-      16,
-      4
-    ],
-    "rcut_smth": 0.5,
-    "rcut": 5,
-    "filter_neuron": [
-      10,
-      20,
-      40
-    ],
-    "filter_resnet_dt": false,
-    "n_axis_neuron": 12,
-    "n_neuron": [
-      100,
-      100,
-      100
-    ],
-    "resnet_dt": true,
-    "coord_norm": true,
-    "type_fitting_net": false,
-    "systems": [],
-    "set_prefix": "set",
-    "stop_batch": 40000,
-    "batch_size": 1,
-    "start_lr": 0.001,
-    "decay_steps": 200,
-    "decay_rate": 0.95,
-    "seed": 0,
-    "start_pref_e": 0.02,
-    "limit_pref_e": 2,
-    "start_pref_f": 1000,
-    "limit_pref_f": 1,
-    "start_pref_v": 0.0,
-    "limit_pref_v": 0.0,
-    "disp_file": "lcurve.out",
-    "disp_freq": 1000,
-    "numb_test": 4,
-    "save_freq": 1000,
-    "save_ckpt": "model.ckpt",
-    "load_ckpt": "model.ckpt",
-    "disp_training": true,
-    "time_training": true,
-    "profiling": false,
-    "profiling_file": "timeline.json"
+     "model": {
+            "type_map": [
+                "H",
+                "C"
+            ],
+            "descriptor": {
+                "type": "se_a",
+                "sel": [
+                    16,
+                    4
+                ],
+                "rcut_smth": 0.5,
+                "rcut": 5,
+                "neuron": [
+                    120,
+                    120,
+                    120
+                ],
+                "resnet_dt": true,
+                "axis_neuron": 12,
+                "seed": 1
+            },
+            "fitting_net": {
+                "neuron": [
+                    25,
+                    50,
+                    100
+                ],
+                "resnet_dt": false,
+                "seed": 1
+            }
+        },
+        "learning_rate": {
+            "type": "exp",
+            "start_lr": 0.001,
+            "decay_steps": 100,
+            "decay_rate": 0.95
+        },
+        "loss": {
+            "start_pref_e": 0.02,
+            "limit_pref_e": 2,
+            "start_pref_f": 1000,
+            "limit_pref_f": 1,
+            "start_pref_v": 0.0,
+            "limit_pref_v": 0.0
+        },
+        "training": {
+            "set_prefix": "set",
+            "stop_batch": 2000,
+            "batch_size": 1,
+            "disp_file": "lcurve.out",
+            "disp_freq": 1000,
+            "numb_test": 4,
+            "save_freq": 1000,
+            "save_ckpt": "model.ckpt",
+            "load_ckpt": "model.ckpt",
+            "disp_training": true,
+            "time_training": true,
+            "profiling": false,
+            "profiling_file": "timeline.json",
+            "_comment": "that's all"
+        }
   },
   "model_devi_dt": 0.002,
   "model_devi_skip": 0,
@@ -514,15 +525,15 @@ The bold notation of key (such aas **type_map**) means that it's a necessary key
  | ***init_data_sys*** | List of string|["CH4.POSCAR.01x01x01/.../deepmd"] |Directories of initial data. You may use either absolute or relative path here.
  | ***sys_format*** | String | "vasp/poscar" | Format of initial data. It will be `vasp/poscar` if not set.
  | init_multi_systems | Boolean | false | If set to `true`, `init_data_sys` directories should contain sub-directories of various systems. DP-GEN will regard all of these sub-directories as inital data systems.
- | **init_batch_size**   | String of integer     | [8]                                                            | Each number is the batch_size of corresponding system  for training in `init_data_sys`. One recommended rule for setting the `sys_batch_size` and `init_batch_size` is that `batch_size` mutiply number of atoms ot the stucture should be larger than 32. If set to `auto`, batch size will be 32 divided by number of atoms. |
+ | init_batch_size   | String of integer     | [8]                                                            | Each number is the batch_size of corresponding system  for training in `init_data_sys`. One recommended rule for setting the `sys_batch_size` and `init_batch_size` is that `batch_size` mutiply number of atoms ot the stucture should be larger than 32. If set to `auto`, batch size will be 32 divided by number of atoms. |
   | sys_configs_prefix | String | "/sharedext4/.../data/" | Prefix of `sys_configs`
  | **sys_configs**   | List of list of string         | [<br />["/sharedext4/.../POSCAR"], <br />["....../POSCAR"]<br />] | Containing directories of structures to be explored in iterations.Wildcard characters are supported here. |
-| **sys_batch_size**      | List of integer   | [8, 8]                                                 | Each number  is the batch_size for training of corresponding system in `sys_configs`. If set to `auto`, batch size will be 32 divided by number of atoms. |
+| sys_batch_size      | List of integer   | [8, 8]                                                 | Each number  is the batch_size for training of corresponding system in `sys_configs`. If set to `auto`, batch size will be 32 divided by number of atoms. |
 | *#Training*
 | **numb_models**      | Integer      | 4 (recommend)                                                           | Number of models to be trained in `00.train`. |
 | training_iter0_model_path  | list of string  |  ["/path/to/model0_ckpt/", ...]  | The model used to init the first iter training. Number of element should be equal to `numb_models` |
 | training_init_model  | bool  |  False  | Iteration > 0, the model parameters will be initilized from the model trained at the previous iteration. Iteration == 0, the model parameters will be initialized from `training_iter0_model_path`.  |
-| **default_training_param** | Dict | {<br />... <br />"use_smooth": true, <br/>"sel_a": [16, 4], <br/>"rcut_smth": 0.5, <br/>"rcut": 5, <br/>"filter_neuron": [10, 20, 40], <br/>...<br />} | Training parameters for `deepmd-kit` in `00.train`. <br /> You can find instructions from here: (https://github.com/deepmodeling/deepmd-kit)..<br /> We commonly let `stop_batch` = 200 * `decay_steps`. |
+| **default_training_param** | Dict |  | Training parameters for `deepmd-kit` in `00.train`. <br /> You can find instructions from here: (https://github.com/deepmodeling/deepmd-kit)..<br /> |
 | *#Exploration*
 | **model_devi_dt** | Float | 0.002 (recommend) | Timestep for MD |
 | **model_devi_skip** | Integer | 0 | Number of structures skipped for fp in each MD
@@ -532,7 +543,7 @@ The bold notation of key (such aas **type_map**) means that it's a necessary key
 | **model_devi_e_trust_hi**  | Float | 1e10                                                         | Upper bound of energies for the selection. |
 | **model_devi_clean_traj**  | Boolean | true                                                         | Deciding whether to clean traj folders in MD since they are too large. |
 | **model_devi_nopbc**  | Boolean | False                                                         | Assume open boundary condition in MD simulations. |
-| model_devi_activation_func | List of String | ["tanh", "tanh", "tanh", "tanh"]	| Set activation functions for models, length of the list should be the same as `numb_models` |
+| model_devi_activation_func | List of list of string | [["tanh","tanh"],["tanh","gelu"],["gelu","tanh"],["gelu","gelu"]]	| Set activation functions for models, length of the List should be the same as `numb_models`, and two elements in the list of string respectively assign activation functions to the embedding and fitting nets within each model. *Backward compatibility*: the orginal "List of String" format is still supported, where embedding and fitting nets of one model use the same activation function, and the length of the List should be the same as `numb_models`|
 | **model_devi_jobs**        | [<br/>{<br/>"sys_idx": [0], <br/>"temps": <br/>[100],<br/>"press":<br/>[1],<br/>"trj_freq":<br/>10,<br/>"nsteps":<br/> 1000,<br/> "ensembles": <br/> "nvt" <br />},<br />...<br />] | List of dict | Settings for exploration in `01.model_devi`. Each dict in the list corresponds to one iteration. The index of `model_devi_jobs` exactly accord with index of iterations |
 | **model_devi_jobs["sys_idx"]**    | List of integer           | [0]                                                          | Systems to be selected as the initial structure of MD and be explored. The index corresponds exactly to the `sys_configs`. |
 | **model_devi_jobs["temps"]**  | List of integer | [50, 300] | Temperature (**K**) in MD
@@ -1085,6 +1096,110 @@ Here `pick_data` is the data to simplify and currently only supports `MultiSyste
 
 
 ## Set up machine
+### new dpdispatcher update note
+dpdispatcher Update Note: 
+dpdispatcher has updated and the api of `machine.json` is changed.
+dpgen will use new dpdispatcher if the key `api_version` in dpgen's `machine.json`'s value is equal or large than `1.0`.
+
+And dpgen will use old dpdispatcher if the key `api_version` is not specified in `machine.json` or the `api_version` is smaller than `1.0`.
+This gurantees that the old `machine.json`s still work.
+
+And for now dpdispatcher is maintained on a seperate repo. 
+The repo link: https://github.com/deepmodeling/dpdispatcher
+
+The api of new dpdispatcher is close to old one except for a few changes. 
+
+The new `machine.json` examples can be seen [here](https://docs.deepmodeling.org/projects/dpdispatcher/en/latest/getting-started.html)
+
+And Here are the explanations of the keys in [machine](https://docs.deepmodeling.org/projects/dpdispatcher/en/latest/machine.html)
+[resources](https://docs.deepmodeling.org/projects/dpdispatcher/en/latest/resources.html).
+
+
+Here is a example `machine.json` for dpgen's new dpdispatcher.
+Please check the [documents](https://deepmd.readthedocs.io/projects/dpdispatcher/en/latest/) for more information about new dpdispatcher. 
+
+an example of new dpgen's machine.json
+```json
+{
+  "api_version": "1.0",
+  "train": [
+    {
+      "command": "dp",
+      "machine": {
+        "batch_type": "PBS",
+        "context_type": "SSHContext",
+        "local_root": "./",
+        "remote_root": "/home/user1234/work_path_dpdispatcher_test",
+        "remote_profile": {
+            "hostname": "39.xxx.xx.xx",
+            "username": "user1234"
+        }
+      },
+      "resources": {
+        "number_node": 1,
+        "cpu_per_node": 4,
+        "gpu_per_node": 1,
+        "queue_name": "T4_4_15",
+        "group_size": 1,
+        "custom_flags":["#SBATCH --mem=32G"],
+        "strategy": {"if_cuda_multi_devices": true},
+        "para_deg": 3,
+        "source_list": ["/home/user1234/deepmd.1.2.4.env"]
+      }
+    }
+  ],
+  "model_devi":[
+    {
+      "command": "lmp",
+      "machine":{
+        "batch_type": "PBS",
+        "context_type": "SSHContext",
+        "local_root": "./",
+        "remote_root": "/home/user1234/work_path_dpdispatcher_test",
+        "remote_profile": {
+          "hostname": "39.xxx.xx.xx",
+          "username": "user1234"
+        }
+      },
+      "resources": {
+        "number_node": 1,
+        "cpu_per_node": 4,
+        "gpu_per_node": 1,
+        "queue_name": "T4_4_15",
+        "group_size": 5,
+        "source_list": ["/home/user1234/deepmd.1.2.4.env"]
+      }
+    }
+  ],
+  "fp":[
+    {
+      "command": "vasp_std",
+      "machine":{
+        "batch_type": "PBS",
+        "context_type": "SSHContext",
+        "local_root": "./",
+        "remote_root": "/home/user1234/work_path_dpdispatcher_test",
+        "remote_profile": {
+          "hostname": "39.xxx.xx.xx",
+          "username": "user1234"
+        }
+      },
+      "resources": {
+        "number_node": 1,
+        "cpu_per_node": 32,
+        "gpu_per_node": 0,
+        "queue_name": "G_32_128",
+        "group_size": 1,
+        "source_list": ["~/vasp.env"]
+      }
+    }
+  ]
+}
+```
+note1: the key "local_root" in dpgen's machine.json is always `./`
+
+### old dpdispatcher
+
 When switching into a new machine, you may modifying the `MACHINE`, according to the actual circumstance. Once you have finished, the `MACHINE` can be re-used for any DP-GEN tasks without any extra efforts.
 
 An example for `MACHINE` is:
@@ -1093,7 +1208,7 @@ An example for `MACHINE` is:
   "train": [
     {
       "machine": {
-        "machine_type": "slurm",
+        "batch": "slurm",
         "hostname": "localhost",
         "port": 22,
         "username": "Angus",
@@ -1112,13 +1227,13 @@ An example for `MACHINE` is:
         "time_limit": "23:0:0",
         "qos": "data"
       },
-      "deepmd_path": "....../tf1120-lowprec"
+      "command": "USERPATH/dp"
     }
   ],
   "model_devi": [
     {
       "machine": {
-        "machine_type": "slurm",
+        "batch": "slurm",
         "hostname": "localhost",
         "port": 22,
         "username": "Angus",
@@ -1144,7 +1259,7 @@ An example for `MACHINE` is:
   "fp": [
     {
       "machine": {
-        "machine_type": "slurm",
+        "batch": "slurm",
         "hostname": "localhost",
         "port": 22,
         "username": "Angus",
@@ -1177,17 +1292,14 @@ Following table illustrates which key is needed for three types of machine: `tra
 | :---------------- | :--------------------- | :-------------------------------------- | :-------------------------------------------------------------|
 | machine | NEED  | NEED | NEED
 | resources | NEED | NEED | NEED
-| deepmd_path | NEED |
-| command |  |NEED |  NEED |
-| group_size | | NEED | NEED |
+| command | NEED  |NEED |  NEED  
+| group_size | NEED | NEED | NEED |
 
 The following table gives explicit descriptions on keys in param.json.
 
 
  Key   | Type       | Example                                                  | Discription                                                     |
 | :---------------- | :--------------------- | :-------------------------------------- | :-------------------------------------------------------------|
-|deepmd_path | String |"......tf1120-lowprec" | Installed directory of DeepMD-Kit 0.x, which should contain `bin lib include`.
-| python_path | String | "....../python3.6/bin/python" | Python path for DeePMD-kit 1.x installed. This option should not be used with `deepmd_path` together.
 | machine | Dict | | Settings of the machine for TASK.
 | resources | Dict | | Resources needed for calculation.
 | # Followings are keys in resources
@@ -1197,6 +1309,8 @@ The following table gives explicit descriptions on keys in param.json.
 | manual_cuda_devices | Interger | 1 | Used with key "manual_cuda_multiplicity" specify the gpu number
 | manual_cuda_multiplicity |Interger | 5 | Used in 01.model_devi,used with key "manual_cuda_devices" specify the MD program number running on one GPU  at the same time,dpgen will  automatically allocate MD jobs on different GPU. This can improve GPU usage for GPU like V100.
 | node_cpu | Integer | 4 | Only for LSF. The number of CPU cores on each node that should be allocated to the job.
+| new_lsf_gpu | Boolean | false | **Only for LSF.** Control whether new syntax of GPU to be enabled. If enabled, DP-GEN will generate line like `#BSUB -gpu num=1:mode=shared:j_exclusive=yes` in job submission script. Only support LSF>=10.1.0.3, and `LSB_GPU_NEW_SYNTAX=Y` should be set. Default: `false`.
+| exclusive | Boolean | false | **Only for LSF, and only take effect when `new_lsf_gpu` enabled.** Control whether enable `j_exclusive` during running. Default: `false`.
 | source_list | List of string | "....../vasp.env" | Environment needed for certain job. For example, if "env" is in the list, 'source env' will be written in the script.
 | module_list | List of string | [ "Intel/2018", "Anaconda3"] | For example, If "Intel/2018" is in the list, "module load Intel/2018" will be written in the script.
 | partition | String  | "AdminGPU" | Partition / queue in which to run the job. |
diff --git a/doc/Makefile b/doc/Makefile
new file mode 100644
index 000000000..d4bb2cbb9
--- /dev/null
+++ b/doc/Makefile
@@ -0,0 +1,20 @@
+# Minimal makefile for Sphinx documentation
+#
+
+# You can set these variables from the command line, and also
+# from the environment for the first two.
+SPHINXOPTS    ?=
+SPHINXBUILD   ?= sphinx-build
+SOURCEDIR     = .
+BUILDDIR      = _build
+
+# Put it first so that "make" without argument is like "make help".
+help:
+	@$(SPHINXBUILD) -M help "$(SOURCEDIR)" "$(BUILDDIR)" $(SPHINXOPTS) $(O)
+
+.PHONY: help Makefile
+
+# Catch-all target: route all unknown targets to Sphinx using the new
+# "make mode" option.  $(O) is meant as a shortcut for $(SPHINXOPTS).
+%: Makefile
+	@$(SPHINXBUILD) -M $@ "$(SOURCEDIR)" "$(BUILDDIR)" $(SPHINXOPTS) $(O)
diff --git a/doc/README.md b/doc/README.md
new file mode 100644
index 000000000..ef178ce8e
--- /dev/null
+++ b/doc/README.md
@@ -0,0 +1,4 @@
+# How to contribute
+
+- If you want to add the documentation of a toy model, simply put your file in the directory doc/toymodels/ and push;
+- If you want to add a new directory for a new category of instructions, make a new directory and add it in doc/index.rst.
diff --git a/doc/conf.py b/doc/conf.py
new file mode 100644
index 000000000..4bc4d16d6
--- /dev/null
+++ b/doc/conf.py
@@ -0,0 +1,80 @@
+# Configuration file for the Sphinx documentation builder.
+#
+# This file only contains a selection of the most common options. For a full
+# list see the documentation:
+# https://www.sphinx-doc.org/en/master/usage/configuration.html
+
+# -- Path setup --------------------------------------------------------------
+
+# If extensions (or modules to document with autodoc) are in another directory,
+# add these directories to sys.path here. If the directory is relative to the
+# documentation root, use os.path.abspath to make it absolute, like shown here.
+#
+import os
+import subprocess
+# import sys
+import recommonmark
+from recommonmark.transform import AutoStructify
+
+
+# -- Project information -----------------------------------------------------
+
+project = 'DPGEN'
+copyright = '2020, Deep Potential'
+author = 'Deep Potential'
+
+
+# -- General configuration ---------------------------------------------------
+
+# Add any Sphinx extension module names here, as strings. They can be
+# extensions coming with Sphinx (named 'sphinx.ext.*') or your custom
+# ones.
+# extensions = [
+#     'recommonmark',
+#     "sphinx_rtd_theme",
+#     'myst_parser',
+#     'sphinx_markdown_tables',
+#     'sphinx.ext.autosummary'
+# ]
+
+extensions = [
+    "sphinx_rtd_theme",
+    'myst_parser',
+    'sphinx.ext.autosummary',
+]
+
+
+# Tell sphinx what the primary language being documented is.
+primary_domain = 'cpp'
+
+# Tell sphinx what the pygments highlight language should be.
+highlight_language = 'cpp'
+
+# 
+myst_heading_anchors = 4
+
+# Add any paths that contain templates here, relative to this directory.
+templates_path = ['_templates']
+
+# List of patterns, relative to source directory, that match files and
+# directories to ignore when looking for source files.
+# This pattern also affects html_static_path and html_extra_path.
+exclude_patterns = ['_build', 'Thumbs.db', '.DS_Store']
+
+
+# -- Options for HTML output -------------------------------------------------
+
+# The theme to use for HTML and HTML Help pages.  See the documentation for
+# a list of builtin themes.
+#
+html_theme = 'sphinx_rtd_theme'
+
+# Add any paths that contain custom static files (such as style sheets) here,
+# relative to this directory. They are copied after the builtin static files,
+# so a file named "default.css" will overwrite the builtin "default.css".
+# html_static_path = ['_static']
+# html_css_files = ['css/custom.css']
+
+autodoc_default_flags = ['members']
+autosummary_generate = True
+master_doc = 'index'
diff --git a/doc/index.rst b/doc/index.rst
new file mode 100644
index 000000000..0cf46839d
--- /dev/null
+++ b/doc/index.rst
@@ -0,0 +1,28 @@
+==========================
+DPGEN's documentation
+==========================
+
+.. _tutorial:
+
+.. toctree::
+   :maxdepth: 2
+   :caption: Tutorial
+   :glob:  
+
+   toymodels/*
+
+
+.. _Contribution:
+
+.. toctree::
+   :maxdepth: 2
+   :caption: Contribution Guild
+
+   README.md
+
+* :ref:`genindex`
+* :ref:`modindex`
+* :ref:`search`
+
+.. _feedback: 
+.. _affiliated packages: 
diff --git a/doc/make.bat b/doc/make.bat
new file mode 100644
index 000000000..2119f5109
--- /dev/null
+++ b/doc/make.bat
@@ -0,0 +1,35 @@
+@ECHO OFF
+
+pushd %~dp0
+
+REM Command file for Sphinx documentation
+
+if "%SPHINXBUILD%" == "" (
+	set SPHINXBUILD=sphinx-build
+)
+set SOURCEDIR=.
+set BUILDDIR=_build
+
+if "%1" == "" goto help
+
+%SPHINXBUILD% >NUL 2>NUL
+if errorlevel 9009 (
+	echo.
+	echo.The 'sphinx-build' command was not found. Make sure you have Sphinx
+	echo.installed, then set the SPHINXBUILD environment variable to point
+	echo.to the full path of the 'sphinx-build' executable. Alternatively you
+	echo.may add the Sphinx directory to PATH.
+	echo.
+	echo.If you don't have Sphinx installed, grab it from
+	echo.http://sphinx-doc.org/
+	exit /b 1
+)
+
+%SPHINXBUILD% -M %1 %SOURCEDIR% %BUILDDIR% %SPHINXOPTS% %O%
+goto end
+
+:help
+%SPHINXBUILD% -M help %SOURCEDIR% %BUILDDIR% %SPHINXOPTS% %O%
+
+:end
+popd
diff --git a/doc/requirements.txt b/doc/requirements.txt
new file mode 100644
index 000000000..df6eb698d
--- /dev/null
+++ b/doc/requirements.txt
@@ -0,0 +1,5 @@
+sphinx==3.2.1
+recommonmark==0.7.1
+sphinx_rtd_theme==0.5.2
+sphinx_markdown_tables==0.0.15
+myst-parser==0.13.7
diff --git a/doc/toymodels/black.md b/doc/toymodels/black.md
new file mode 100644
index 000000000..cfaff6e38
--- /dev/null
+++ b/doc/toymodels/black.md
@@ -0,0 +1 @@
+# This is a blank file to test sphinx-build
diff --git a/dpgen/__init__.py b/dpgen/__init__.py
index 5333e3c3c..1351b73fe 100644
--- a/dpgen/__init__.py
+++ b/dpgen/__init__.py
@@ -36,15 +36,17 @@ def info():
     print('Date:    ' + __date__)
     print('Path:    ' + ROOT_PATH)
     print('')
-    # print('Dependency')
-    # print('------------')
-    # for modui in ['numpy', 'dpdata', 'pymatgen', 'monty', 'ase', 'paramiko', 'custodian' ]:
-    #     try:
-    #         mm = __import__(modui)
-    #         print('%10s %10s   %s' % (modui, mm.__version__, mm.__path__[0]))
-    #     except ImportError:
-    #         print('%10s %10s Not Found' % (modui, ''))
-    # print()
+    print('Dependency')
+    print('------------')
+    for modui in ['numpy', 'dpdata', 'pymatgen', 'monty', 'ase', 'paramiko', 'custodian' ]:
+        try:
+            mm = __import__(modui)
+            print('%10s %10s   %s' % (modui, mm.__version__, mm.__path__[0]))
+        except ImportError:
+            print('%10s %10s Not Found' % (modui, ''))
+        except AttributeError:
+            print('%10s %10s unknown version or path' %(modui, ''))
+    print()
 
     # reference
     print("""Reference
diff --git a/dpgen/auto_test/Surface.py b/dpgen/auto_test/Surface.py
index 478845d11..aa6db13d4 100644
--- a/dpgen/auto_test/Surface.py
+++ b/dpgen/auto_test/Surface.py
@@ -180,13 +180,13 @@ def _compute_lower(self,
             ptr_data += "Miller_Indices: \tSurf_E(J/m^2) EpA(eV) equi_EpA(eV)\n"
             for ii in all_tasks:
                 task_result = loadfn(os.path.join(ii, 'result_task.json'))
-                natoms = task_result['atom_numbs'][0]
-                epa = task_result['energies'][-1] / task_result['atom_numbs'][0]
+                natoms = np.sum(task_result['atom_numbs'])
+                epa = task_result['energies'][-1] / natoms
                 AA = np.linalg.norm(np.cross(task_result['cells'][0][0], task_result['cells'][0][1]))
 
                 equi_path = os.path.abspath(os.path.join(os.path.dirname(output_file), '../relaxation/relax_task'))
                 equi_result = loadfn(os.path.join(equi_path, 'result.json'))
-                equi_epa = equi_result['energies'][-1] / equi_result['atom_numbs'][0]
+                equi_epa = equi_result['energies'][-1] / np.sum(equi_result['atom_numbs'])
                 structure_dir = os.path.basename(ii)
 
                 Cf = 1.60217657e-16 / (1e-20 * 2) * 0.001
diff --git a/dpgen/auto_test/common_equi.py b/dpgen/auto_test/common_equi.py
index c8fa31431..9dcb83e03 100644
--- a/dpgen/auto_test/common_equi.py
+++ b/dpgen/auto_test/common_equi.py
@@ -1,6 +1,6 @@
 import glob
 import os
-
+import warnings
 from monty.serialization import dumpfn
 
 import dpgen.auto_test.lib.crys as crys
@@ -10,6 +10,8 @@
 from dpgen.auto_test.mpdb import get_structure
 from dpgen.dispatcher.Dispatcher import make_dispatcher
 from dpgen.remote.decide_machine import decide_fp_machine, decide_model_devi_machine
+from distutils.version import LooseVersion
+from dpgen.dispatcher.Dispatcher import make_submission
 
 lammps_task_type = ['deepmd', 'meam', 'eam_fs', 'eam_alloy']
 
@@ -149,6 +151,7 @@ def run_equi(confs,
     if len(run_tasks) == 0:
         return
     else:
+        # if LooseVersion()
         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))
@@ -156,16 +159,36 @@ def run_equi(confs,
             work_path = work_path_list[ii]
             disp = make_dispatcher(machine, resources, work_path, [run_tasks[ii]], 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_tasks[ii]],
-                          group_size,
-                          forward_common_files,
-                          forward_files,
-                          backward_files,
-                          outlog='outlog',
-                          errlog='errlog')
+                            command,
+                            work_path,
+                            [run_tasks[ii]],
+                            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_resource=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):
diff --git a/dpgen/auto_test/common_prop.py b/dpgen/auto_test/common_prop.py
index 0ffe1e60d..bbd7203e2 100644
--- a/dpgen/auto_test/common_prop.py
+++ b/dpgen/auto_test/common_prop.py
@@ -1,5 +1,7 @@
+from distutils.version import LooseVersion
 import glob
 import os
+import warnings
 from multiprocessing import Pool
 import dpgen.auto_test.lib.util as util
 from dpgen import dlog
@@ -12,6 +14,7 @@
 from dpgen.auto_test.calculator import make_calculator
 from dpgen.dispatcher.Dispatcher import make_dispatcher
 from dpgen.remote.decide_machine import decide_fp_machine, decide_model_devi_machine
+from dpgen.dispatcher.Dispatcher import make_submission
 
 lammps_task_type = ['deepmd', 'meam', 'eam_fs', 'eam_alloy']
 
@@ -196,7 +199,11 @@ def worker(work_path,
     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)
-    disp.run_jobs(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")
+        disp.run_jobs(resources,
                   command,
                   work_path,
                   run_tasks,
@@ -206,7 +213,21 @@ def worker(work_path,
                   backward_files,
                   outlog='outlog',
                   errlog='errlog')
-
+    elif LooseVersion(api_version) >= LooseVersion('1.0'):
+        submission = make_submission(
+                mdata_machine=machine,
+                mdata_resource=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_property(confs,
                   #                  inter_param,
diff --git a/dpgen/data/gen.py b/dpgen/data/gen.py
index 91b649a2a..10d220d61 100644
--- a/dpgen/data/gen.py
+++ b/dpgen/data/gen.py
@@ -20,12 +20,13 @@
 import dpgen.data.tools.bcc as bcc
 import dpgen.data.tools.diamond as diamond
 import dpgen.data.tools.sc as sc
+from distutils.version import LooseVersion
 from dpgen.generator.lib.vasp import incar_upper
 from pymatgen.core import Structure
 from pymatgen.io.vasp import Incar
 from dpgen.remote.decide_machine import  decide_fp_machine
 from dpgen import ROOT_PATH
-from dpgen.dispatcher.Dispatcher import Dispatcher, make_dispatcher
+from dpgen.dispatcher.Dispatcher import Dispatcher, make_dispatcher, make_submission
 
 
 
@@ -581,9 +582,13 @@ def run_vasp_relax(jdata, mdata):
     #    if not _vasp_check_fin(ii):
     #        relax_run_tasks.append(ii)
     run_tasks = [os.path.basename(ii) for ii in relax_run_tasks]
-    dispatcher = make_dispatcher(mdata['fp_machine'], mdata['fp_resources'], work_dir, run_tasks, fp_group_size)
-    #dlog.info(run_tasks)
-    dispatcher.run_jobs(fp_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['fp_machine'], mdata['fp_resources'], work_dir, run_tasks, fp_group_size)
+        dispatcher.run_jobs(fp_resources,
                        [fp_command],
                        work_dir,
                        run_tasks,
@@ -592,6 +597,22 @@ def run_vasp_relax(jdata, mdata):
                        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']
     fp_group_size = mdata['fp_group_size']
@@ -627,8 +648,12 @@ def run_vasp_md(jdata, mdata):
     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)
-    dispatcher = make_dispatcher(mdata['fp_machine'], mdata['fp_resources'], work_dir, run_tasks, fp_group_size)
-    dispatcher.run_jobs(fp_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['fp_machine'], mdata['fp_resources'], work_dir, run_tasks, fp_group_size)
+        dispatcher.run_jobs(fp_resources,
                        [fp_command],
                        work_dir,
                        run_tasks,
@@ -637,6 +662,21 @@ def run_vasp_md(jdata, mdata):
                        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
diff --git a/dpgen/dispatcher/Batch.py b/dpgen/dispatcher/Batch.py
index 6296fe976..1240be9f7 100644
--- a/dpgen/dispatcher/Batch.py
+++ b/dpgen/dispatcher/Batch.py
@@ -143,20 +143,21 @@ def _sub_script_inner(self,
         for ii,jj in zip(job_dirs, args) :
             ret += 'cd %s\n' % ii
             ret += 'test $? -ne 0 && exit 1\n\n'
-            if self.manual_cuda_devices <= 0:
-                ret += 'if [ ! -f tag_%d_finished ] ;then\n' % idx
-                ret += '  %s 1>> %s 2>> %s \n' % (self.sub_script_cmd(cmd, jj, res), outlog, errlog)
-                if res['allow_failure'] is False:
-                    ret += '  if test $? -ne 0; then exit 1; else touch tag_%d_finished; fi \n' % idx
-                else :
-                    ret += '  if test $? -ne 0; then touch tag_failure_%d; fi \n' % idx
-                    ret += '  touch tag_%d_finished \n' % idx
-                ret += 'fi\n\n'
+            if self.manual_cuda_devices > 0:
+                # set CUDA_VISIBLE_DEVICES
+                ret += 'export CUDA_VISIBLE_DEVICES=%d\n' % (self.cmd_cnt % self.manual_cuda_devices)
+            ret += '{ if [ ! -f tag_%d_finished ] ;then\n' % idx
+            ret += '  %s 1>> %s 2>> %s \n' % (self.sub_script_cmd(cmd, jj, res), outlog, errlog)
+            if res['allow_failure'] is False:
+                ret += '  if test $? -ne 0; then exit 1; else touch tag_%d_finished; fi \n' % idx
             else :
-                # do not support task-wise restart
-                tmp_cmd = ' %s 1>> %s 2>> %s ' % (self.sub_script_cmd(cmd, jj, res), outlog, errlog)
-                ret += 'export CUDA_VISIBLE_DEVICES=%d; %s &\n\n' % ((self.cmd_cnt % self.manual_cuda_devices), tmp_cmd)
+                ret += '  if test $? -ne 0; then touch tag_failure_%d; fi \n' % idx
+                ret += '  touch tag_%d_finished \n' % idx
+            ret += 'fi }'
+            if self.manual_cuda_devices > 0:
+                ret += '&'
                 self.cmd_cnt += 1
+            ret += '\n\n'
             ret += 'cd %s\n' % self.context.remote_root
             ret += 'test $? -ne 0 && exit 1\n'
             if self.manual_cuda_devices > 0 and self.cmd_cnt % (self.manual_cuda_devices * self.manual_cuda_multiplicity) == 0:
diff --git a/dpgen/dispatcher/Dispatcher.py b/dpgen/dispatcher/Dispatcher.py
index 22dae322c..655761816 100644
--- a/dpgen/dispatcher/Dispatcher.py
+++ b/dpgen/dispatcher/Dispatcher.py
@@ -1,4 +1,6 @@
+from distutils.version import LooseVersion
 import os,sys,time,random,json,glob
+from dpdispatcher import Task, Submission, Resources, Machine
 from dpgen.dispatcher.LocalContext import LocalSession
 from dpgen.dispatcher.LocalContext import LocalContext
 from dpgen.dispatcher.LazyLocalContext import LazyLocalContext
@@ -12,6 +14,8 @@
 from dpgen.dispatcher.JobStatus import JobStatus
 from dpgen import dlog
 from hashlib import sha1
+# import dargs
+from dargs.dargs import Argument
 
 def _split_tasks(tasks,
                  group_size):
@@ -338,3 +342,40 @@ def make_dispatcher(mdata, mdata_resource=None, work_path=None, run_tasks=None,
             context_type = 'lazy-local'
         disp = Dispatcher(mdata, context_type=context_type, batch_type=batch_type)
         return disp
+
+def make_submission(mdata_machine, mdata_resources, commands, work_path, run_tasks, group_size,
+    forward_common_files, forward_files, backward_files, outlog, errlog):
+
+    machine = Machine.load_from_dict(mdata_machine)
+    resources = Resources.load_from_dict(mdata_resources)
+
+    if mdata_machine['local_root'] != './':
+        raise RuntimeError(f"local_root must be './' in dpgen's machine.json.")
+
+    command = "&&".join(commands)
+
+    task_list = []
+    for ii in run_tasks:
+        task = Task(
+            command=command, 
+            task_work_path=ii,
+            forward_files=forward_files,
+            backward_files=backward_files,
+            outlog=outlog,
+            errlog=errlog
+        )
+        task_list.append(task)
+
+    submission = Submission(
+        work_base=work_path,
+        machine=machine,
+        resources=resources,
+        task_list=task_list,
+        forward_common_files=forward_common_files,
+        backward_common_files=[]
+    )
+    return submission
+
+
+
+
diff --git a/dpgen/dispatcher/LSF.py b/dpgen/dispatcher/LSF.py
index 0fa407f18..c31b5178c 100644
--- a/dpgen/dispatcher/LSF.py
+++ b/dpgen/dispatcher/LSF.py
@@ -108,13 +108,18 @@ def sub_script_head(self, res):
             if res['node_cpu']:
                 ret += '#BSUB -R span[ptile=%d]\n' % res['node_cpu']
             if res.get('new_lsf_gpu', False):
-                # supported in LSF >= 10.1.0 SP6
-                # ref: https://www.ibm.com/support/knowledgecenter/en/SSWRJV_10.1.0/lsf_resource_sharing/use_gpu_res_reqs.html
-                ret += '#BSUB -n %d\n#BSUB -gpu "num=%d:mode=shared:j_exclusive=yes"\n' % (
-                    res['numb_gpu'], res['task_per_node'])
+                # supported in LSF >= 10.1.0.3
+                # ref: https://www.ibm.com/support/knowledgecenter/en/SSWRJV_10.1.0
+                # /lsf_resource_sharing/use_gpu_res_reqs.html
+                if res.get('exclusive', False):
+                    j_exclusive = "no"
+                else:
+                    j_exclusive = "yes"
+                ret += '#BSUB -n %d\n#BSUB -gpu "num=%d:mode=shared:j_exclusive=%s"\n' % (
+                    res['task_per_node'], res['numb_gpu'], j_exclusive)
             else:
                 ret += '#BSUB -n %d\n#BSUB -R "select[ngpus >0] rusage[ngpus_excl_p=%d]"\n' % (
-                    res['numb_gpu'], res['task_per_node'])
+                    res['task_per_node'], res['numb_gpu'])
         if res['time_limit']:
             ret += '#BSUB -W %s\n' % (res['time_limit'].split(':')[
                 0] + ':' + res['time_limit'].split(':')[1])
diff --git a/dpgen/dispatcher/SSHContext.py b/dpgen/dispatcher/SSHContext.py
index 552315358..1ce2e5520 100644
--- a/dpgen/dispatcher/SSHContext.py
+++ b/dpgen/dispatcher/SSHContext.py
@@ -73,6 +73,8 @@ def _setup_ssh(self,
         assert(self.ssh.get_transport().is_active())
         transport = self.ssh.get_transport()
         transport.set_keepalive(60)
+        # reset sftp
+        self._sftp = None
 
     def get_ssh_client(self) :
         return self.ssh
@@ -83,6 +85,28 @@ def get_session_root(self) :
     def close(self) :
         self.ssh.close()
 
+    def exec_command(self, cmd, retry = 0):
+        """Calling self.ssh.exec_command but has an exception check."""
+        try:
+            return self.ssh.exec_command(cmd)
+        except paramiko.ssh_exception.SSHException:
+            # SSH session not active
+            # retry for up to 3 times
+            if retry < 3:
+                dlog.warning("SSH session not active in calling %s, retry the command..." % cmd)
+                # ensure alive
+                self.ensure_alive()
+                return self.exec_command(cmd, retry = retry+1)
+            raise RuntimeError("SSH session not active")
+
+    @property
+    def sftp(self):
+        """Returns sftp. Open a new one if not existing."""
+        if self._sftp is None:
+            self.ensure_alive()
+            self._sftp = self.ssh.open_sftp()
+        return self._sftp
+
 
 class SSHContext (object):
     def __init__ (self,
@@ -100,9 +124,7 @@ def __init__ (self,
         self.ssh_session = ssh_session
         self.ssh_session.ensure_alive()
         try:
-           sftp = self.ssh_session.ssh.open_sftp() 
-           sftp.mkdir(self.remote_root)
-           sftp.close()
+           self.sftp.mkdir(self.remote_root)
         except: 
            pass
     
@@ -110,6 +132,10 @@ def __init__ (self,
     def ssh(self):
         return self.ssh_session.get_ssh_client()  
 
+    @property
+    def sftp(self):
+        return self.ssh_session.sftp
+
     def close(self):
         self.ssh_session.close()
 
@@ -160,11 +186,19 @@ def download(self,
         os.chdir(cwd)
         
     def block_checkcall(self, 
-                        cmd) :
+                        cmd,
+                        retry=0) :
         self.ssh_session.ensure_alive()
-        stdin, stdout, stderr = self.ssh.exec_command(('cd %s ;' % self.remote_root) + cmd)
+        stdin, stdout, stderr = self.ssh_session.exec_command(('cd %s ;' % self.remote_root) + cmd)
         exit_status = stdout.channel.recv_exit_status() 
         if exit_status != 0:
+            if retry<3:
+                # sleep 60 s
+                dlog.warning("Get error code %d in calling %s through ssh with job: %s . message: %s" %
+                        (exit_status, cmd, self.job_uuid, stderr.read().decode('utf-8')))
+                dlog.warning("Sleep 60 s and retry the command...")
+                time.sleep(60)
+                return self.block_checkcall(cmd, retry=retry+1)
             raise RuntimeError("Get error code %d in calling %s through ssh with job: %s . message: %s" %
                                (exit_status, cmd, self.job_uuid, stderr.read().decode('utf-8')))
         return stdin, stdout, stderr    
@@ -172,7 +206,7 @@ def block_checkcall(self,
     def block_call(self, 
                    cmd) :
         self.ssh_session.ensure_alive()
-        stdin, stdout, stderr = self.ssh.exec_command(('cd %s ;' % self.remote_root) + cmd)
+        stdin, stdout, stderr = self.ssh_session.exec_command(('cd %s ;' % self.remote_root) + cmd)
         exit_status = stdout.channel.recv_exit_status() 
         return exit_status, stdin, stdout, stderr
 
@@ -184,32 +218,26 @@ def clean(self) :
 
     def write_file(self, fname, write_str):
         self.ssh_session.ensure_alive()
-        sftp = self.ssh.open_sftp()
-        with sftp.open(os.path.join(self.remote_root, fname), 'w') as fp :
+        with self.sftp.open(os.path.join(self.remote_root, fname), 'w') as fp :
             fp.write(write_str)
-        sftp.close()
 
     def read_file(self, fname):
         self.ssh_session.ensure_alive()
-        sftp = self.ssh.open_sftp()
-        with sftp.open(os.path.join(self.remote_root, fname), 'r') as fp:
+        with self.sftp.open(os.path.join(self.remote_root, fname), 'r') as fp:
             ret = fp.read().decode('utf-8')
-        sftp.close()
         return ret
 
     def check_file_exists(self, fname):
         self.ssh_session.ensure_alive()
-        sftp = self.ssh.open_sftp()
         try:
-            sftp.stat(os.path.join(self.remote_root, fname)) 
+            self.sftp.stat(os.path.join(self.remote_root, fname)) 
             ret = True
         except IOError:
             ret = False
-        sftp.close()
         return ret        
-        
+
     def call(self, cmd):
-        stdin, stdout, stderr = self.ssh.exec_command(cmd)
+        stdin, stdout, stderr = self.ssh_session.exec_command(cmd)
         # stdin, stdout, stderr = self.ssh.exec_command('echo $$; exec ' + cmd)
         # pid = stdout.readline().strip()
         # print(pid)
@@ -259,33 +287,48 @@ def _put_files(self,
         # trans
         from_f = os.path.join(self.local_root, of)
         to_f = os.path.join(self.remote_root, of)
-        sftp = self.ssh.open_sftp()
         try:
-           sftp.put(from_f, to_f)
+           self.sftp.put(from_f, to_f)
         except FileNotFoundError:
            raise FileNotFoundError("from %s to %s Error!"%(from_f,to_f))
         # remote extract
         self.block_checkcall('tar xf %s' % of)
         # clean up
         os.remove(from_f)
-        sftp.remove(to_f)
-        sftp.close()
+        self.sftp.remove(to_f)
 
     def _get_files(self, 
                    files) :
-        of = self.job_uuid + '.tgz'
-        flist = ""
-        for ii in files :
-            flist += " " + ii
+        of = self.job_uuid + '.tar.gz'
         # remote tar
-        self.block_checkcall('tar czf %s %s' % (of, flist))
+        # If the number of files are large, we may get "Argument list too long" error.
+        # Thus, we may run tar commands for serveral times and tar only 100 files for
+        # each time.
+        per_nfile = 100
+        ntar = len(files) // per_nfile + 1
+        if ntar <= 1:
+            self.block_checkcall('tar czf %s %s' % (of, " ".join(files)))
+        else:
+            of_tar = self.job_uuid + '.tar'
+            for ii in range(ntar):
+                ff = files[per_nfile * ii : per_nfile * (ii+1)]
+                if ii == 0:
+                    # tar cf for the first time
+                    self.block_checkcall('tar cf %s %s' % (of_tar, " ".join(ff)))
+                else:
+                    # append using tar rf
+                    # -r, --append append files to the end of an archive
+                    self.block_checkcall('tar rf %s %s' % (of_tar, " ".join(ff)))
+            # compress the tar file using gzip, and will get a tar.gz file
+            # overwrite considering dpgen may stop and restart
+            # -f, --force force overwrite of output file and compress links
+            self.block_checkcall('gzip -f %s' % of_tar)
         # trans
         from_f = os.path.join(self.remote_root, of)
         to_f = os.path.join(self.local_root, of)
         if os.path.isfile(to_f) :
             os.remove(to_f)
-        sftp = self.ssh.open_sftp()
-        sftp.get(from_f, to_f)
+        self.sftp.get(from_f, to_f)
         # extract
         cwd = os.getcwd()
         os.chdir(self.local_root)
@@ -294,5 +337,4 @@ def _get_files(self,
         os.chdir(cwd)        
         # cleanup
         os.remove(to_f)
-        sftp.remove(from_f)
-        sftp.close()
+        self.sftp.remove(from_f)
diff --git a/dpgen/dispatcher/Slurm.py b/dpgen/dispatcher/Slurm.py
index 67f29fca8..a1f8ba933 100644
--- a/dpgen/dispatcher/Slurm.py
+++ b/dpgen/dispatcher/Slurm.py
@@ -103,6 +103,8 @@ def sub_script_head(self, res):
                 temp_exclude += ","
             temp_exclude = temp_exclude[:-1]
             ret += '#SBATCH --exclude=%s \n' % temp_exclude
+        for flag in res.get('custom_flags', []):
+            ret += '#SBATCH %s \n' % flag
         ret += "\n"
         for ii in res['module_unload_list'] :
             ret += "module unload %s\n" % ii
@@ -152,7 +154,7 @@ def _get_job_id(self) :
         else:
             return ""
 
-    def _check_status_inner(self, job_id):
+    def _check_status_inner(self, job_id, retry=0):
         ret, stdin, stdout, stderr\
             = self.context.block_call ('squeue -o "%.18i %.2t" -j ' + job_id)
         if (ret != 0) :
@@ -163,6 +165,11 @@ def _check_status_inner(self, job_id):
                 else :
                     return JobStatus.terminated
             else :
+                # retry 3 times
+                if retry < 3:
+                    # rest 60s
+                    time.sleep(60)
+                    return self._check_status_inner(job_id, retry=retry+1)
                 raise RuntimeError\
                     ("status command squeue fails to execute\nerror message:%s\nreturn code %d\n" % (err_str, ret))
         status_line = stdout.read().decode('utf-8').split ('\n')[-2]
diff --git a/dpgen/generator/lib/abacus_pw_scf.py b/dpgen/generator/lib/abacus_pw_scf.py
new file mode 100644
index 000000000..5db58cc10
--- /dev/null
+++ b/dpgen/generator/lib/abacus_pw_scf.py
@@ -0,0 +1,95 @@
+import numpy as np
+bohr2ang = 0.52917721067
+def make_abacus_pw_scf_kpt(fp_params):
+    # Make KPT file for abacus pw scf calculation.
+    # KPT file is the file containing k points infomation in ABACUS scf calculation.
+    k_points = [1, 1, 1, 0, 0, 0]
+    if "k_points" in fp_params:
+        k_points = fp_params["k_points"]
+        if len(k_points) != 6:
+            raise RuntimeError("k_points has to be a list containig 6 integers specifying MP k points generation.")
+    ret = "K_POINTS\n0\nGamma\n"
+    for i in range(6):
+        ret += str(k_points[i]) + " "
+    return ret
+
+def make_abacus_pw_scf_input(fp_params):
+    # Make INPUT file for abacus pw scf calculation.
+    ret = "INPUT_PARAMETERS\n"
+    assert(fp_params['ntype'] >= 0 and type(fp_params["ntype"]) == int)
+    ret += "ntype %d\n" % fp_params['ntype']
+    ret += "pseudo_dir ./\n"
+    if "ecutwfc" in fp_params:
+        assert(fp_params["ecutwfc"] >= 0)
+        ret += "ecutwfc %f\n" % fp_params["ecutwfc"]
+    if "mixing_type" in fp_params:
+        assert(fp_params["mixing_type"] in ["plain", "kerker", "pulay", "pulay-kerker", "broyden"])
+        ret += "mixing_type %s\n" % fp_params["mixing_type"]
+    if "mixing_beta" in fp_params:
+        assert(fp_params["mixing_beta"] >= 0 and fp_params["mixing_beta"] < 1)
+        ret += "mixing_beta %f\n" % fp_params["mixing_beta"]
+    if "symmetry" in fp_params:
+        assert(fp_params["symmetry"] == 0 or fp_params["symmetry"] == 1)
+        ret += "symmetry %d\n" % fp_params["symmetry"]
+    if "nbands" in fp_params:
+        assert(fp_params["nbands"] > 0 and type(fp_params["nbands"]) == int)
+        ret += "nbands %f\n" % fp_params["nbands"]
+    if "nspin" in fp_params:
+        assert(fp_params["nspin"] == 1 or fp_params["nspin"] == 2 or fp_params["nspin"] == 4)
+        ret += "nspin %d\n" % fp_params["nspin"]
+    if "ks_solver" in fp_params:
+        assert(fp_params["ks_solver"] in ["cg", "dav", "lapack", "genelpa", "hpseps", "scalapack_gvx"])
+        ret += "ks_solver %s\n" % fp_params["ks_solver"]
+    if "smearing" in fp_params:
+        assert(fp_params["smearing"] in ["gauss", "fd", "fixed", "mp", "mp2", "mv"])
+        ret += "smearing %s\n" % fp_params["smearing"]
+    if "sigma" in fp_params:
+        assert(fp_params["sigma"] >= 0)
+        ret += "sigma %f\n" % fp_params["sigma"]
+    ret += "force 1\nstress 1\n"
+    return ret
+
+def make_abacus_pw_scf_stru(sys_data, fp_pp_files):
+    atom_names = sys_data['atom_names']
+    atom_numbs = sys_data['atom_numbs']
+    assert(len(atom_names) == len(fp_pp_files))
+    assert(len(atom_names) == len(atom_numbs))
+    cell = sys_data["cells"][0].reshape([3, 3])
+    coord = sys_data['coords'][0]
+    #volume = np.linalg.det(cell)
+    #lattice_const = np.power(volume, 1/3)
+    lattice_const = 1/bohr2ang # in Bohr, in this way coord and cell are in Angstrom 
+
+    ret = "ATOMIC_SPECIES\n"
+    for iatom in range(len(atom_names)):
+        ret += atom_names[iatom] + " 1.00 " + fp_pp_files[iatom] + "\n"
+    
+    ret += "\nLATTICE_CONSTANT\n"
+    ret += str(lattice_const) + "\n\n"
+
+    ret += "LATTICE_VECTORS\n"
+    for ix in range(3):
+        for iy in range(3):
+            ret += str(cell[ix][iy]) + " "
+        ret += "\n"
+    ret += "\n"
+
+    ret += "ATOMIC_POSITIONS\n"
+    ret += "Cartesian    # Cartesian(Unit is LATTICE_CONSTANT)\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)
+            natom_tot += 1
+    assert(natom_tot == sum(atom_numbs))
+
+    return ret
+
+
+if __name__ == "__main__":
+    fp_params = {"k_points": [1, 1, 1, 0, 0, 0]}
+    ret = make_abacus_pw_scf_kpt(fp_params)
+    print(ret)
\ No newline at end of file
diff --git a/dpgen/generator/lib/lammps.py b/dpgen/generator/lib/lammps.py
index 8221f249d..03dca2b4e 100644
--- a/dpgen/generator/lib/lammps.py
+++ b/dpgen/generator/lib/lammps.py
@@ -77,8 +77,9 @@ def make_lammps_input(ensemble,
         if jdata.get('use_clusters', False):
             keywords += "atomic "
         if jdata.get('use_relative', False):
-            eps = jdata.get('eps', 0.)
             keywords += "relative %s " % jdata['epsilon']
+        if jdata.get('use_relative_v', False):
+            keywords += "relative_v %s " % jdata['epsilon_v']
         if ele_temp_f is not None:
             keywords += "fparam ${ELE_TEMP}"
         if ele_temp_a is not None:
diff --git a/dpgen/generator/run.py b/dpgen/generator/run.py
index 41c8ee26d..ceaaed9b2 100644
--- a/dpgen/generator/run.py
+++ b/dpgen/generator/run.py
@@ -4,7 +4,7 @@
 init: data
 iter:
         00.train
-        01.mode_devi
+        01.model_devi
         02.vasp
         03.data
 """
@@ -43,6 +43,7 @@
 from dpgen.generator.lib.vasp import make_vasp_incar_user_dict
 from dpgen.generator.lib.vasp import incar_upper
 from dpgen.generator.lib.pwscf import make_pwscf_input
+from dpgen.generator.lib.abacus_pw_scf import make_abacus_pw_scf_stru, make_abacus_pw_scf_input, make_abacus_pw_scf_kpt
 #from dpgen.generator.lib.pwscf import cvt_1frame
 from dpgen.generator.lib.pwmat import make_pwmat_input_dict
 from dpgen.generator.lib.pwmat import write_input_dict
@@ -57,11 +58,16 @@
 from dpgen.remote.group_jobs import group_slurm_jobs
 from dpgen.remote.group_jobs import group_local_jobs
 from dpgen.remote.decide_machine import decide_train_machine, decide_fp_machine, decide_model_devi_machine
-from dpgen.dispatcher.Dispatcher import Dispatcher, _split_tasks, make_dispatcher
+from dpgen.dispatcher.Dispatcher import Dispatcher, _split_tasks, make_dispatcher, make_submission
 from dpgen.util import sepline
 from dpgen import ROOT_PATH
 from pymatgen.io.vasp import Incar,Kpoints,Potcar
 from dpgen.auto_test.lib.vasp import make_kspacing_kpoints
+try:
+    from gromacs.fileformats.mdp import MDP
+except ImportError:
+    dlog.info("GromacsWrapper>=0.8.0 is needed for DP-GEN + Gromacs.")
+    pass
 
 template_name = 'template'
 train_name = '00.train'
@@ -120,7 +126,7 @@ def copy_model(numb_model, prv_iter_index, cur_iter_index) :
     prv_train_path = os.path.abspath(prv_train_path)
     cur_train_path = os.path.abspath(cur_train_path)
     create_path(cur_train_path)
-    for ii in range(numb_model) :
+    for ii in range(numb_model):
         prv_train_task = os.path.join(prv_train_path, train_task_fmt%ii)
         os.chdir(cur_train_path)
         os.symlink(os.path.relpath(prv_train_task), train_task_fmt%ii)
@@ -176,10 +182,14 @@ def poscar_to_conf(poscar, conf):
     sys.to_lammps_lmp(conf)
 
 
-def dump_to_poscar(dump, poscar, type_map) :
-    sys = dpdata.System(dump, fmt = 'lammps/dump', type_map = type_map)
+def dump_to_poscar(dump, poscar, type_map, fmt = "lammps/dump") :
+    sys = dpdata.System(dump, fmt = fmt, type_map = type_map)
     sys.to_vasp_poscar(poscar)
 
+def dump_to_deepmd_raw(dump, deepmd_raw, type_map, fmt='gromacs/gro'):
+    system = dpdata.System(dump, fmt = fmt, type_map = type_map)
+    system.to_deepmd_raw(deepmd_raw)
+
 
 def make_train (iter_index,
                 jdata,
@@ -301,13 +311,7 @@ def make_train (iter_index,
     except KeyError:
         mdata = set_version(mdata)
     # setup data systems
-    if LooseVersion(mdata["deepmd_version"]) < LooseVersion('1'):
-        # 0.x
-        jinput['systems'] = init_data_sys
-        jinput['batch_size'] = init_batch_size
-        if use_ele_temp:
-            raise RuntimeError('the electron temperature is only supported by deepmd-kit >= 1.0.0, please upgrade your deepmd-kit')
-    else:
+    if LooseVersion(mdata["deepmd_version"]) >= LooseVersion('1') and LooseVersion(mdata["deepmd_version"]) < LooseVersion('2'):
         # 1.x
         jinput['training']['systems'] = init_data_sys
         jinput['training']['batch_size'] = init_batch_size
@@ -323,11 +327,37 @@ def make_train (iter_index,
             jinput['model']['fitting_net'].pop('numb_fparam', None)
         else:
             raise RuntimeError('invalid setting for use_ele_temp ' + str(use_ele_temp))
+    elif LooseVersion(mdata["deepmd_version"]) >= LooseVersion('2') and LooseVersion(mdata["deepmd_version"]) < LooseVersion('3'):
+        # 2.x
+        jinput['training']['training_data'] = {}
+        jinput['training']['training_data']['systems'] = init_data_sys
+        jinput['training']['training_data']['batch_size'] = init_batch_size
+        jinput['model']['type_map'] = jdata['type_map']
+        # electron temperature
+        if use_ele_temp == 0:
+            pass
+        elif use_ele_temp == 1:
+            jinput['model']['fitting_net']['numb_fparam'] = 1
+            jinput['model']['fitting_net'].pop('numb_aparam', None)
+        elif use_ele_temp == 2:
+            jinput['model']['fitting_net']['numb_aparam'] = 1
+            jinput['model']['fitting_net'].pop('numb_fparam', None)
+        else:
+            raise RuntimeError('invalid setting for use_ele_temp ' + str(use_ele_temp))
+    else:
+        raise RuntimeError("DP-GEN currently only supports for DeePMD-kit 1.x version!" )
     # set training reuse model
     if training_reuse_iter is not None and iter_index >= training_reuse_iter:
-        jinput['training']['auto_prob_style'] \
-            ="prob_sys_size; 0:%d:%f; %d:%d:%f" \
-            %(old_range, training_reuse_old_ratio, old_range, len(init_data_sys), 1.-training_reuse_old_ratio)
+        if LooseVersion('1') <= LooseVersion(mdata["deepmd_version"]) < LooseVersion('2'):
+            jinput['training']['auto_prob_style'] \
+                ="prob_sys_size; 0:%d:%f; %d:%d:%f" \
+                %(old_range, training_reuse_old_ratio, old_range, len(init_data_sys), 1.-training_reuse_old_ratio)
+        elif LooseVersion('2') <= LooseVersion(mdata["deepmd_version"]) < LooseVersion('3'):
+            jinput['training']['training_data']['auto_prob'] \
+                ="prob_sys_size; 0:%d:%f; %d:%d:%f" \
+                %(old_range, training_reuse_old_ratio, old_range, len(init_data_sys), 1.-training_reuse_old_ratio)
+        else:
+            raise RuntimeError("Unsupported DeePMD-kit version: %s" % mdata["deepmd_version"])
         if jinput['loss'].get('start_pref_e') is not None:
             jinput['loss']['start_pref_e'] = training_reuse_start_pref_e
         if jinput['loss'].get('start_pref_f') is not None:
@@ -344,21 +374,28 @@ def make_train (iter_index,
                 raise RuntimeError ("data sys %s does not exists, cwd is %s" % (jj, os.getcwd()))
         os.chdir(cwd)
         # set random seed for each model
-        if LooseVersion(mdata["deepmd_version"]) < LooseVersion('1'):
-            # 0.x
-            jinput['seed'] = random.randrange(sys.maxsize) % (2**32)
-        else:
+        if LooseVersion(mdata["deepmd_version"]) >= LooseVersion('1') and LooseVersion(mdata["deepmd_version"]) < LooseVersion('3'):
             # 1.x
-            jinput['model']['descriptor']['seed'] = random.randrange(sys.maxsize) % (2**32)
+            if jinput['model']['descriptor']['type'] == 'hybrid':
+                for desc in jinput['model']['descriptor']['list']:
+                    desc['seed'] = random.randrange(sys.maxsize) % (2**32)
+            else:
+                jinput['model']['descriptor']['seed'] = random.randrange(sys.maxsize) % (2**32)
             jinput['model']['fitting_net']['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 version!" )
         # set model activation function
         if model_devi_activation_func is not None:
             if LooseVersion(mdata["deepmd_version"]) < LooseVersion('1'):
                 raise RuntimeError('model_devi_activation_func does not suppport deepmd version', mdata['deepmd_version'])
             assert(type(model_devi_activation_func) is list and len(model_devi_activation_func) == numb_models)
-            jinput['model']['descriptor']['activation_function'] = model_devi_activation_func[ii]
-            jinput['model']['fitting_net']['activation_function'] = model_devi_activation_func[ii]
+            if len(np.array(model_devi_activation_func).shape) == 2 :                                    # 2-dim list for emd/fitting net-resolved assignment of actF
+                jinput['model']['descriptor']['activation_function'] = model_devi_activation_func[ii][0]
+                jinput['model']['fitting_net']['activation_function'] = model_devi_activation_func[ii][1]
+            if len(np.array(model_devi_activation_func).shape) == 1 :                                    # for backward compatibility, 1-dim list, not net-resolved
+                jinput['model']['descriptor']['activation_function'] = model_devi_activation_func[ii]
+                jinput['model']['descriptor']['activation_function'] = model_devi_activation_func[ii]
         # dump the input.json
         with open(os.path.join(task_path, train_input_file), 'w') as outfile:
             json.dump(jinput, outfile, indent = 4)
@@ -417,6 +454,7 @@ def detect_batch_size(batch_size, system=None):
 def run_train (iter_index,
                jdata,
                mdata) :
+    # print("debug:run_train:mdata", mdata)
     # load json param
     numb_models = jdata['numb_models']
     # train_param = jdata['train_param']
@@ -429,12 +467,9 @@ def run_train (iter_index,
         mdata["deepmd_version"]
     except KeyError:
         mdata = set_version(mdata)
-    if LooseVersion(mdata["deepmd_version"]) < LooseVersion('1'):
-        # 0.x
-        deepmd_path = mdata['deepmd_path']
-    else:
-        # 1.x
-        train_command = mdata.get('train_command', 'dp')
+
+    
+    train_command = mdata.get('train_command', 'dp')
     train_resources = mdata['train_resources']
 
     # paths
@@ -451,13 +486,8 @@ def run_train (iter_index,
         task_path = os.path.join(work_path, train_task_fmt % ii)
         all_task.append(task_path)
     commands = []
-    if LooseVersion(mdata["deepmd_version"]) < LooseVersion('1'):
-        # 0.x
-        command = os.path.join(deepmd_path, 'bin/dp_train %s' % train_input_file)
-        commands.append(command)
-        command = os.path.join(deepmd_path, 'bin/dp_frz')
-        commands.append(command)
-    else:
+    if LooseVersion(mdata["deepmd_version"]) >= LooseVersion('1') and LooseVersion(mdata["deepmd_version"]) < LooseVersion('3'):
+        
         # 1.x
         ## Commands are like `dp train` and `dp freeze`
         ## train_command should not be None
@@ -467,9 +497,12 @@ def run_train (iter_index,
             command = "{ if [ ! -f model.ckpt.index ]; then %s --init-model old/model.ckpt; else %s --restart model.ckpt; fi }" % (command, command)
         else:
             command = "{ if [ ! -f model.ckpt.index ]; then %s; else %s --restart model.ckpt; fi }" % (command, command)
+        command = "/bin/sh -c '%s'" % command
         commands.append(command)
         command = '%s freeze' % train_command
         commands.append(command)
+    else:
+        raise RuntimeError("DP-GEN currently only supports for DeePMD-kit 1.x version!" )
 
     #_tasks = [os.path.basename(ii) for ii in all_task]
     # run_tasks = []
@@ -525,8 +558,14 @@ def run_train (iter_index,
     except:
         train_group_size = 1
 
-    dispatcher = make_dispatcher(mdata['train_machine'], mdata['train_resources'], work_path, run_tasks, train_group_size)
-    dispatcher.run_jobs(mdata['train_resources'],
+    api_version = mdata.get('api_version', '0.9')
+    # print('debug:commands', commands)
+
+    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['train_machine'], mdata['train_resources'], work_path, run_tasks, train_group_size)
+        dispatcher.run_jobs(mdata['train_resources'],
                         commands,
                         work_path,
                         run_tasks,
@@ -537,6 +576,21 @@ def run_train (iter_index,
                         outlog = 'train.log',
                         errlog = 'train.log')
 
+    elif LooseVersion(api_version) >= LooseVersion('1.0'):
+        submission = make_submission(
+            mdata['train_machine'],
+            mdata['train_resources'],
+            commands=commands,
+            work_path=work_path,
+            run_tasks=run_tasks,
+            group_size=train_group_size,
+            forward_common_files=trans_comm_data,
+            forward_files=forward_files,
+            backward_files=backward_files,
+            outlog = 'train.log',
+            errlog = 'train.log')
+        submission.run_submission()
+
 def post_train (iter_index,
                 jdata,
                 mdata) :
@@ -694,6 +748,9 @@ def revise_by_keys(lmp_lines, keys, values):
 def make_model_devi (iter_index,
                      jdata,
                      mdata) :
+    # The MD engine to perform model deviation
+    # Default is lammps
+    model_devi_engine = jdata.get('model_devi_engine', "lammps")
     model_devi_jobs = jdata['model_devi_jobs']
     if (iter_index >= len(model_devi_jobs)) :
         return False
@@ -739,24 +796,27 @@ def make_model_devi (iter_index,
     for ss in conf_systems:
         conf_counter = 0
         for cc in ss :
-            conf_name = make_model_devi_conf_name(sys_idx[sys_counter], conf_counter)
-            orig_poscar_name = conf_name + '.orig.poscar'
-            poscar_name = conf_name + '.poscar'
-            lmp_name = conf_name + '.lmp'
-            if shuffle_poscar :
-                os.symlink(cc, os.path.join(conf_path, orig_poscar_name))
-                poscar_shuffle(os.path.join(conf_path, orig_poscar_name),
-                               os.path.join(conf_path, poscar_name))
-            else :
-                os.symlink(cc, os.path.join(conf_path, poscar_name))
-            if 'sys_format' in jdata:
-                fmt = jdata['sys_format']
-            else:
-                fmt = 'vasp/poscar'
-            system = dpdata.System(os.path.join(conf_path, poscar_name), fmt = fmt, type_map = jdata['type_map'])
-            if jdata.get('model_devi_nopbc', False):
-                system.remove_pbc()
-            system.to_lammps_lmp(os.path.join(conf_path, lmp_name))
+            if model_devi_engine == "lammps":
+                conf_name = make_model_devi_conf_name(sys_idx[sys_counter], conf_counter)
+                orig_poscar_name = conf_name + '.orig.poscar'
+                poscar_name = conf_name + '.poscar'
+                lmp_name = conf_name + '.lmp'
+                if shuffle_poscar :
+                    os.symlink(cc, os.path.join(conf_path, orig_poscar_name))
+                    poscar_shuffle(os.path.join(conf_path, orig_poscar_name),
+                                   os.path.join(conf_path, poscar_name))
+                else :
+                    os.symlink(cc, os.path.join(conf_path, poscar_name))
+                if 'sys_format' in jdata:
+                    fmt = jdata['sys_format']
+                else:
+                    fmt = 'vasp/poscar'
+                system = dpdata.System(os.path.join(conf_path, poscar_name), fmt = fmt, type_map = jdata['type_map'])
+                if jdata.get('model_devi_nopbc', False):
+                    system.remove_pbc()
+                system.to_lammps_lmp(os.path.join(conf_path, lmp_name))
+            elif model_devi_engine == "gromacs":
+                pass
             conf_counter += 1
         sys_counter += 1
 
@@ -766,7 +826,12 @@ def make_model_devi (iter_index,
     use_plm = jdata.get('model_devi_plumed', False)
     use_plm_path = jdata.get('model_devi_plumed_path', False)
     if input_mode == "native":
-        _make_model_devi_native(iter_index, jdata, mdata, conf_systems)
+        if model_devi_engine == "lammps":
+            _make_model_devi_native(iter_index, jdata, mdata, conf_systems)
+        elif model_devi_engine == "gromacs":
+            _make_model_devi_native_gromacs(iter_index, jdata, mdata, conf_systems)
+        else:
+            raise RuntimeError("unknown model_devi engine", model_devi_engine)
     elif input_mode == "revise_template":
         _make_model_devi_revmat(iter_index, jdata, mdata, conf_systems)
     else:
@@ -1007,12 +1072,98 @@ def _make_model_devi_native(iter_index, jdata, mdata, conf_systems):
             conf_counter += 1
         sys_counter += 1
 
+def _make_model_devi_native_gromacs(iter_index, jdata, mdata, conf_systems):
+    model_devi_jobs = jdata['model_devi_jobs']
+    if (iter_index >= len(model_devi_jobs)) :
+        return False
+    cur_job = model_devi_jobs[iter_index]
+    dt = cur_job.get("dt", None)
+    if dt is not None:
+        model_devi_dt = dt
+    else:
+        model_devi_dt = jdata['model_devi_dt']
+    nsteps = cur_job.get("nsteps", None)
+    if nsteps is None:
+        raise RuntimeError("nsteps is None, you should set nsteps in model_devi_jobs!")
+    # Currently Gromacs engine is not supported for different temperatures!
+    # If you want to change temperatures, you should change it in mdp files.
+  
+    sys_idx = expand_idx(cur_job['sys_idx'])
+    if (len(sys_idx) != len(list(set(sys_idx)))) :
+        raise RuntimeError("system index should be uniq")
+
+    mass_map = jdata['mass_map']
+
+    iter_name = make_iter_name(iter_index)
+    train_path = os.path.join(iter_name, train_name)
+    train_path = os.path.abspath(train_path)
+    models = glob.glob(os.path.join(train_path, "graph*pb"))
+    task_model_list = []
+    for ii in models:
+        task_model_list.append(os.path.join('..', os.path.basename(ii)))
+    work_path = os.path.join(iter_name, model_devi_name)
+
+    sys_counter = 0
+    for ss in conf_systems:
+        conf_counter = 0
+        task_counter = 0
+        for cc in ss :
+            task_name = make_model_devi_task_name(sys_idx[sys_counter], task_counter)
+            #conf_name = make_model_devi_conf_name(sys_idx[sys_counter], conf_counter) + '.lmp'
+            task_path = os.path.join(work_path, task_name)
+            # dlog.info(task_path)
+            create_path(task_path)
+            #create_path(os.path.join(task_path, 'traj'))
+            #loc_conf_name = 'conf.lmp'
+            gromacs_settings = jdata.get("gromacs_settings" , "")
+            for key,file in gromacs_settings.items():
+                if key != "traj_filename" and key != "mdp_filename":
+                    os.symlink(os.path.join(cc,file), os.path.join(task_path, file))
+            
+            # input.json for DP-Gromacs
+            with open(os.path.join(cc, "input.json")) as f:
+                input_json = json.load(f)
+            input_json["graph_file"] = models[0]
+            with open(os.path.join(task_path,'input.json'), 'w') as _outfile:
+                json.dump(input_json, _outfile, indent = 4)
+
+            # trj_freq
+            trj_freq = cur_job.get("trj_freq", 10)
+            mdp = MDP()
+            mdp.read(os.path.join(cc, gromacs_settings['mdp_filename']))
+            mdp['nstcomm'] = trj_freq
+            mdp['nstxout'] = trj_freq
+            mdp['nstlog'] = trj_freq
+            mdp['nstenergy'] = trj_freq
+            # dt
+            mdp['dt'] = dt
+            mdp.write(os.path.join(task_path, gromacs_settings['mdp_filename']))
+
+            cwd_ = os.getcwd()
+            os.chdir(task_path)
+            job = {}
+            
+            job["model_devi_dt"] =  model_devi_dt
+            job["nsteps"] = nsteps
+            with open('job.json', 'w') as _outfile:
+                json.dump(job, _outfile, indent = 4)
+            os.chdir(cwd_)
+            
+            task_counter += 1
+            conf_counter += 1
+        sys_counter += 1
+
+
 
 def run_model_devi (iter_index,
                     jdata,
                     mdata) :
     #rmdlog.info("This module has been run !")
     lmp_exec = mdata['lmp_command']
+    # Angus: lmp_exec name should be changed to model_devi_exec.
+    # We should also change make_dispatcher
+    # For now, I will use this name for gromacs command
+
     model_devi_group_size = mdata['model_devi_group_size']
     model_devi_resources = mdata['model_devi_resources']
     use_plm = jdata.get('model_devi_plumed', False)
@@ -1024,9 +1175,6 @@ def run_model_devi (iter_index,
 
     all_task = glob.glob(os.path.join(work_path, "task.*"))
     all_task.sort()
-    command = "{ if [ ! -f dpgen.restart.10000 ]; then %s -i input.lammps -v restart 0; else %s -i input.lammps -v restart 1; fi }" % (lmp_exec, lmp_exec)
-    commands = [command]
-
     fp = open (os.path.join(work_path, 'cur_job.json'), 'r')
     cur_job = json.load (fp)
 
@@ -1045,18 +1193,46 @@ def run_model_devi (iter_index,
     #dlog.info("run_tasks in run_model_deviation",run_tasks_)
     all_models = glob.glob(os.path.join(work_path, 'graph*pb'))
     model_names = [os.path.basename(ii) for ii in all_models]
-    forward_files = ['conf.lmp', 'input.lammps', 'traj']
-    backward_files = ['model_devi.out', 'model_devi.log', 'traj']
-    if use_plm:
-        forward_files += ['input.plumed']
-       # backward_files += ['output.plumed']
-        backward_files += ['output.plumed','COLVAR','dump.0.xyz']
-        if use_plm_path:
-            forward_files += ['plmpath.pdb']
+
+    model_devi_engine = jdata.get("model_devi_engine", "lammps")
+    if model_devi_engine == "lammps":
+        command = "{ if [ ! -f dpgen.restart.10000 ]; then %s -i input.lammps -v restart 0; else %s -i input.lammps -v restart 1; fi }" % (lmp_exec, lmp_exec)
+        command = "/bin/sh -c '%s'" % command
+        commands = [command]
+        forward_files = ['conf.lmp', 'input.lammps', 'traj']
+        backward_files = ['model_devi.out', 'model_devi.log', 'traj']
+        if use_plm:
+            forward_files += ['input.plumed']
+           # backward_files += ['output.plumed']
+            backward_files += ['output.plumed','COLVAR','dump.0.xyz']
+            if use_plm_path:
+                forward_files += ['plmpath.pdb']
+    elif model_devi_engine == "gromacs":
+        gromacs_settings = jdata.get("gromacs_settings", {})
+        mdp_filename = gromacs_settings.get("mdp_filename", "md.mdp")
+        topol_filename = gromacs_settings.get("topol_filename", "processed.top")
+        conf_filename = gromacs_settings.get("conf_filename", "conf.gro")
+        index_filename = gromacs_settings.get("index_filename", "index.raw")
+        deffnm = gromacs_settings.get("deffnm", "deepmd")
+        maxwarn = gromacs_settings.get("maxwarn", 1)
+        nsteps = cur_job["nsteps"]
+
+        command = "%s grompp -f %s -p %s -c %s -o %s -maxwarn %d" % (lmp_exec, mdp_filename, topol_filename, conf_filename, deffnm, maxwarn)
+        command += "&& %s mdrun -deffnm %s -nsteps %d" %(lmp_exec, deffnm, nsteps) 
+        commands = [command]
+        
+        forward_files = [mdp_filename, topol_filename, conf_filename, index_filename,  "input.json" ]
+        backward_files = ["%s.tpr" % deffnm, "%s.log" %deffnm , 'model_devi.out', 'model_devi.log']
+
 
     cwd = os.getcwd()
-    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,
@@ -1067,6 +1243,20 @@ def run_model_devi (iter_index,
                         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,
@@ -1249,6 +1439,7 @@ def _make_fp_vasp_inner (modd_path,
             numb_task = 0
         dlog.info("system {0:s} accurate_ratio: {1:8.4f}    thresholds: {2:6.4f} and {3:6.4f}   eff. task min and max {4:4d} {5:4d}   number of fp tasks: {6:6d}".format(ss, accurate_ratio, fp_accurate_soft_threshold, fp_accurate_threshold, fp_task_min, this_fp_task_max, numb_task))
         # make fp tasks
+        model_devi_engine = jdata.get("model_devi_engine", "lammps")
         count_bad_box = 0
         count_bad_cluster = 0
         for cc in range(numb_task) :
@@ -1256,7 +1447,12 @@ def _make_fp_vasp_inner (modd_path,
             ii = fp_candidate[cc][1]
             ss = os.path.basename(tt).split('.')[1]
             conf_name = os.path.join(tt, "traj")
-            conf_name = os.path.join(conf_name, str(ii) + '.lammpstrj')
+            if model_devi_engine == "lammps":
+                conf_name = os.path.join(conf_name, str(ii) + '.lammpstrj')
+            elif model_devi_engine == "gromacs":
+                conf_name = os.path.join(conf_name, str(ii) + '.gromacstrj')
+            else:
+                raise RuntimeError("unknown model_devi engine", model_devi_engine)
             conf_name = os.path.abspath(conf_name)
             if skip_bad_box is not None:
                 skip = check_bad_box(conf_name, skip_bad_box)
@@ -1304,7 +1500,13 @@ def _make_fp_vasp_inner (modd_path,
         cwd = os.getcwd()
         for ii in fp_tasks:
             os.chdir(ii)
-            dump_to_poscar('conf.dump', 'POSCAR', type_map)
+            if model_devi_engine == "lammps":
+                dump_to_poscar('conf.dump', 'POSCAR', type_map, fmt = "lammps/dump")
+            elif model_devi_engine == "gromacs":
+                # dump_to_poscar('conf.dump', 'POSCAR', type_map, fmt = "gromacs/gro")
+                dump_to_deepmd_raw('conf.dump', 'deepmd.raw', type_map, fmt = 'gromacs/gro')
+            else:
+                raise RuntimeError("unknown model_devi engine", model_devi_engine)
             os.chdir(cwd)
     return fp_tasks
 
@@ -1643,6 +1845,41 @@ def make_fp_pwscf(iter_index,
     # link pp files
     _link_fp_vasp_pp(iter_index, jdata)
 
+def make_fp_abacus_pw_scf(iter_index,
+                  jdata) :
+    # make config
+    fp_tasks = _make_fp_vasp_configs(iter_index, jdata)
+    if len(fp_tasks) == 0 :
+        return
+    # make abacus/pw/scf input
+    iter_name = make_iter_name(iter_index)
+    work_path = os.path.join(iter_name, fp_name)
+    fp_pp_files = jdata['fp_pp_files']
+    if 'user_fp_params' in jdata.keys() :
+        fp_params = jdata['user_fp_params']
+        #user_input = True
+    else:
+        raise RuntimeError("Key 'user_fp_params' and its value have to be specified in parameter json file.")
+    cwd = os.getcwd()
+    for ii in fp_tasks:
+        os.chdir(ii)
+        sys_data = dpdata.System('POSCAR').data
+        if 'mass_map' in jdata:
+            sys_data['atom_masses'] = jdata['mass_map']
+        ret_input = make_abacus_pw_scf_input(fp_params)
+        with open('INPUT', 'w') as fp:
+            fp.write(ret_input)
+        ret_kpt = make_abacus_pw_scf_kpt(fp_params)
+        with open("KPT", "w") as fp:
+            fp.write(ret_kpt)
+        ret_stru = make_abacus_pw_scf_stru(sys_data, fp_pp_files)
+        with open("STRU", "w") as fp:
+            fp.write(ret_stru)
+
+        os.chdir(cwd)
+    # link pp files
+    _link_fp_vasp_pp(iter_index, jdata)
+
 
 def make_fp_siesta(iter_index,
                   jdata) :
@@ -1685,9 +1922,14 @@ def make_fp_gaussian(iter_index,
     else:
         fp_params = jdata['fp_params']
     cwd = os.getcwd()
+
+    model_devi_engine = jdata.get('model_devi_engine', 'lammps')
     for ii in fp_tasks:
         os.chdir(ii)
-        sys_data = dpdata.System('POSCAR').data
+        if model_devi_engine == "lammps":
+            sys_data = dpdata.System('POSCAR').data
+        elif model_devi_engine == "gromacs":
+            sys_data = dpdata.System("deepmd.raw", fmt='deepmd/raw').data
         ret = make_gaussian_input(sys_data, fp_params)
         with open('input', 'w') as fp:
             fp.write(ret)
@@ -1761,6 +2003,8 @@ def make_fp (iter_index,
         make_fp_vasp(iter_index, jdata)
     elif fp_style == "pwscf" :
         make_fp_pwscf(iter_index, jdata)
+    elif fp_style == "abacus/scf" :
+        make_fp_abacus_pw_scf(iter_index, jdata)
     elif fp_style == "siesta" :
         make_fp_siesta(iter_index, jdata)
     elif fp_style == "gaussian" :
@@ -1794,6 +2038,16 @@ def _qe_check_fin(ii) :
         return False
     return True
 
+def _abacus_pw_scf_check_fin(ii) :
+    if os.path.isfile(os.path.join(ii, 'OUT.ABACUS/running_scf.log')) :
+        with open(os.path.join(ii, 'OUT.ABACUS/running_scf.log'), 'r') as fp :
+            content = fp.read()
+            count = content.count('!FINAL_ETOT_IS')
+            if count != 1 :
+                return False
+    else :
+        return False
+    return True
 
 def _siesta_check_fin(ii) :
     if os.path.isfile(os.path.join(ii, 'output')) :
@@ -1865,8 +2119,13 @@ def run_fp_inner (iter_index,
     #     if not check_fin(ii) :
     #         fp_run_tasks.append(ii)
     run_tasks = [os.path.basename(ii) for ii in fp_run_tasks]
-    dispatcher = make_dispatcher(mdata['fp_machine'], mdata['fp_resources'], work_path, run_tasks, fp_group_size)
-    dispatcher.run_jobs(mdata['fp_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['fp_machine'], mdata['fp_resources'], work_path, run_tasks, fp_group_size)
+        dispatcher.run_jobs(mdata['fp_resources'],
                         [fp_command],
                         work_path,
                         run_tasks,
@@ -1878,6 +2137,20 @@ def run_fp_inner (iter_index,
                         outlog = log_file,
                         errlog = log_file)
 
+    elif LooseVersion(api_version) >= LooseVersion('1.0'):
+        submission = make_submission(
+            mdata['fp_machine'],
+            mdata['fp_resources'],
+            commands=[fp_command],
+            work_path=work_path,
+            run_tasks=run_tasks,
+            group_size=fp_group_size,
+            forward_common_files=forward_common_files,
+            forward_files=forward_files,
+            backward_files=backward_files,
+            outlog = log_file,
+            errlog = log_file)
+        submission.run_submission()
 
 
 def run_fp (iter_index,
@@ -1904,6 +2177,10 @@ def run_fp (iter_index,
         forward_files = ['input'] + fp_pp_files
         backward_files = ['output']
         run_fp_inner(iter_index, jdata, mdata,  forward_files, backward_files, _qe_check_fin, log_file = 'output')
+    elif fp_style == "abacus/scf":
+        forward_files = ["INPUT", "STRU", "KPT"] + fp_pp_files
+        backward_files = ["output", "OUT.ABACUS"]
+        run_fp_inner(iter_index, jdata, mdata,  forward_files, backward_files, _abacus_pw_scf_check_fin, log_file = 'output')
     elif fp_style == "siesta":
         forward_files = ['input'] + fp_pp_files
         backward_files = ['output']
@@ -2078,6 +2355,51 @@ def post_fp_pwscf (iter_index,
         all_sys.to_deepmd_raw(sys_data_path)
         all_sys.to_deepmd_npy(sys_data_path, set_size = len(sys_output))
 
+def post_fp_abacus_pw_scf (iter_index,
+                        jdata):
+    model_devi_jobs = jdata['model_devi_jobs']
+    assert (iter_index < len(model_devi_jobs))
+
+    iter_name = make_iter_name(iter_index)
+    work_path = os.path.join(iter_name, fp_name)
+    fp_tasks = glob.glob(os.path.join(work_path, 'task.*'))
+    fp_tasks.sort()
+    if len(fp_tasks) == 0 :
+        return
+
+    system_index = []
+    for ii in fp_tasks :
+        system_index.append(os.path.basename(ii).split('.')[1])
+    system_index.sort()
+    set_tmp = set(system_index)
+    system_index = list(set_tmp)
+    system_index.sort()
+
+    cwd = os.getcwd()
+    for ss in system_index :
+        sys_output = glob.glob(os.path.join(work_path, "task.%s.*"%ss))
+        sys_input = glob.glob(os.path.join(work_path, "task.%s.*/INPUT"%ss))
+        sys_output.sort()
+        sys_input.sort()
+
+        flag=True
+        for ii,oo in zip(sys_input,sys_output) :
+            if flag:
+                _sys = dpdata.LabeledSystem(oo, fmt = 'abacus/scf', type_map = jdata['type_map'])
+                if len(_sys)>0:
+                   all_sys=_sys
+                   flag=False
+                else:
+                   pass
+            else:
+                _sys = dpdata.LabeledSystem(oo, fmt = 'abacus/scf', type_map = jdata['type_map'])
+                if len(_sys)>0:
+                   all_sys.append(_sys)
+
+        sys_data_path = os.path.join(work_path, 'data.%s'%ss)
+        all_sys.to_deepmd_raw(sys_data_path)
+        all_sys.to_deepmd_npy(sys_data_path, set_size = len(sys_output))           
+
 def post_fp_siesta (iter_index,
                    jdata):
     model_devi_jobs = jdata['model_devi_jobs']
@@ -2267,6 +2589,8 @@ def post_fp (iter_index,
         post_fp_vasp(iter_index, jdata)
     elif fp_style == "pwscf" :
         post_fp_pwscf(iter_index, jdata)
+    elif fp_style == "abacus/scf":
+        post_fp_abacus_pw_scf(iter_index, jdata)
     elif fp_style == "siesta":
         post_fp_siesta(iter_index, jdata)
     elif fp_style == 'gaussian' :
@@ -2289,31 +2613,11 @@ def post_fp (iter_index,
             shutil.rmtree(ii)
 
 def set_version(mdata):
-    if 'deepmd_path' in mdata:
-        deepmd_version = '0.1'
-    #elif 'python_path' in mdata:
-    #    deepmd_version = '1'
-    #elif 'train_command' in mdata:
-    #    deepmd_version = '1'
-    elif 'train' in mdata:
-        if 'deepmd_path' in mdata['train'][0]:
-            deepmd_version = '0.1'
-        else:
-            deepmd_version = '1'
-    #    elif 'python_path' in mdata['train'][0]:
-    #        deepmd_version = '1'
-    #    elif 'command' in mdata['train']:
-    #        deepmd_version = '1'
-    else:
-        deepmd_version = '1'
-    # set
+    
+    deepmd_version = '1'
     mdata['deepmd_version'] = deepmd_version
     return mdata
 
-
-
-
-
 def run_iter (param_file, machine_file) :
     try:
        import ruamel
diff --git a/dpgen/remote/decide_machine.py b/dpgen/remote/decide_machine.py
index cedfca451..cda17853e 100644
--- a/dpgen/remote/decide_machine.py
+++ b/dpgen/remote/decide_machine.py
@@ -1,280 +1,288 @@
-#!/usr/bin/env python
-# coding: utf-8
-
-from dpgen.dispatcher.SSHContext import SSHSession
-from dpgen.dispatcher.SSHContext import SSHContext
-from dpgen.dispatcher.Slurm import Slurm
-from dpgen.dispatcher.LSF import LSF
-from dpgen import dlog
-import os
-import json
-import numpy as np
-
-
-def decide_train_machine(mdata):
-	if 'train' in mdata:
-	    continue_flag = False
-	    if 'record.machine' in os.listdir():
-	        try:
-	            with open('record.machine', 'r') as _infile:
-	                profile = json.load(_infile)
-	                if profile['purpose'] == 'train':
-	                    mdata['train_machine'] = profile['machine']
-	                    mdata['train_resources'] = profile['resources']
-	                    if 'deepmd_path' in profile:
-	                    	mdata['deepmd_path'] = profile['deepmd_path']
-	                    elif 'python_path' in profile:
-	                    	mdata['python_path'] = profile['python_path']
-	                    if "group_size" in profile:
-	                    	mdata["train_group_size"] = profile["group_size"]
-	                    if 'deepmd_version' in profile:
-	                    	mdata["deepmd_version"] = profile['deepmd_version']
-	                    continue_flag = True
-	        except:
-	            pass
-	    if ("hostname" not in mdata["train"][0]["machine"]) or (len(mdata["train"]) == 1):
-	    	mdata["train_machine"] = mdata["train"][0]["machine"]
-	    	mdata["train_resources"] = mdata["train"][0]["resources"]
-	    	if 'deepmd_path' in mdata["train"][0]:
-	    		mdata["deepmd_path"] = mdata["train"][0]["deepmd_path"]
-	    	elif 'python_path' in mdata["train"][0]:
-	    		mdata["python_path"] = mdata["train"][0]["python_path"]
-	    	if "group_size" in mdata["train"][0]:
-	    		mdata["train_group_size"] = mdata["train"][0]["group_size"]
-	    	if 'deepmd_version' in mdata["train"][0]:
-	    		mdata["deepmd_version"] = mdata["train"][0]["deepmd_version"]
-	    	if 'command' in mdata["train"][0]:
-	    		mdata["train_command"] = mdata["train"][0]["command"]
-	    	continue_flag = True
-		
-	    pd_flag = False
-	    pd_count_list =[]
-	    # pd for pending job in slurm
-	    # if we need to launch new machine_idxines
-	    if not continue_flag:
-
-	        #assert isinstance(mdata['train']['machine'], list)
-	        #assert isinstance(mdata['train']['resources'], list)
-	        #assert len(mdata['train']['machine']) == len(mdata['train']['resources'])
-	        # mdata['train'] is  a list 
-	        for machine_idx in range(len(mdata['train'])):
-	            temp_machine = mdata['train'][machine_idx]['machine']
-	            temp_resources = mdata['train'][machine_idx]['resources']
-	            temp_ssh_sess = SSHSession(temp_machine)
-	            cwd = os.getcwd()
-	            temp_context = SSHContext(cwd, temp_ssh_sess)
-	            if temp_machine['machine_type'] == 'lsf':
-	                temp_batch = LSF(temp_context)
-	            else:
-	                temp_batch = Slurm(temp_context)
-	            # For other type of machines, please add them using 'elif'.
-	            # Here slurm is selected as the final choice in convinience.
-	            command = temp_batch._make_squeue(temp_machine, temp_resources)
-	            ret, stdin, stdout, stderr = temp_batch.context.block_call(command)
-	            pd_response = stdout.read().decode('utf-8').split("\n")
-	            pd_count = len(pd_response)
-	            temp_context.clean()
-	            ## If there is no need to waiting for allocation
-	            if pd_count ==1:
-	                mdata['train_machine'] = temp_machine   
-	                mdata['train_resources'] = temp_resources
-	                if 'deepmd_path' in mdata['train'][machine_idx]:
-	                	mdata['deepmd_path'] = mdata['train'][machine_idx]['deepmd_path']
-	                elif 'python_path' in mdata['train'][machine_idx]:
-	                	mdata['python_path'] = mdata['train'][machine_idx]['python_path']
-	                if 'group_size' in mdata['train'][machine_idx]:
-	                	mdata['train_group_size'] = mdata['train'][machine_idx]['group_size']
-	                if 'deepmd_version' in mdata['train'][machine_idx]:
-	                	mdata['deepmd_version'] = mdata['train'][machine_idx]['deepmd_version']
-
-	                ## No need to wait
-	                pd_flag = True
-	                break
-	            else:
-	                pd_count_list.append(pd_count)
-	        if not pd_flag:
-	        	## All machines need waiting, then compare waiting jobs
-	        	## Select a machine which has fewest waiting jobs
-	            min_machine_idx = np.argsort(pd_count_list)[0]
-	            mdata['train_machine'] = mdata['train'][min_machine_idx]['machine']
-	            mdata['train_resources'] = mdata['train'][min_machine_idx]['resources']
-	            if 'deepmd_path' in mdata['train'][min_machine_idx]:
-	            	mdata['deepmd_path'] = mdata['train'][min_machine_idx]['deepmd_path']
-	            elif 'python_path' in mdata['train'][min_machine_idx]:
-	            	mdata['python_path'] = mdata['train'][min_machine_idx]['python_path']
-	            if "group_size" in mdata['train'][min_machine_idx]:
-	            	mdata["train_group_size"] = mdata['train'][min_machine_idx]["group_size"]
-	            if 'deepmd_version' in mdata['train'][min_machine_idx]:
-	            	mdata['deepmd_version'] = mdata['train'][min_machine_idx]["deepmd_version"]
-
-            ## Record which machine is selected
-	        with open("record.machine","w") as _outfile:
-	            profile = {}
-	            profile['purpose'] = 'train'
-	            profile['machine'] = mdata['train_machine']
-	            profile['resources'] = mdata['train_resources']
-	            if 'deepmd_path' in mdata:
-	            	profile['deepmd_path'] = mdata['deepmd_path']
-	            elif 'python_path' in mdata:
-	            	profile['python_path'] = mdata['python_path']
-	            if "train_group_size" in mdata:
-	            	profile["group_size"] = mdata["train_group_size"]
-	            if 'deepmd_version' in mdata:
-	            	profile['deepmd_version'] = mdata['deepmd_version']
-
-	            json.dump(profile, _outfile, indent = 4)
-	return mdata
-
-def decide_model_devi_machine(mdata):
-	if 'model_devi' in mdata:
-	    continue_flag = False
-	    if 'record.machine' in os.listdir():
-	        try:
-	            with open('record.machine', 'r') as _infile:
-	                profile = json.load(_infile)
-	                if profile['purpose'] == 'model_devi':
-	                    mdata['model_devi_machine'] = profile['machine']
-	                    mdata['model_devi_resources'] = profile['resources']
-	                    mdata['lmp_command'] = profile['command']
-	                    mdata['model_devi_group_size'] = profile['group_size']
-	                    continue_flag = True
-	        except:
-	            pass
-	    if ("hostname" not in mdata["model_devi"][0]["machine"]) or (len(mdata["model_devi"]) == 1):
-	    	mdata["model_devi_machine"] = mdata["model_devi"][0]["machine"]
-	    	mdata["model_devi_resources"] = mdata["model_devi"][0]["resources"]
-	    	mdata["lmp_command"] = mdata["model_devi"][0]["command"]
-	    	#if "group_size" in mdata["train"][0]:
-	    	mdata["model_devi_group_size"] = mdata["model_devi"][0]["group_size"]
-	    	continue_flag = True
-
-	    pd_count_list =[]
-	    pd_flag = False
-	    if not continue_flag:
-
-	        #assert isinstance(mdata['model_devi']['machine'], list)
-	        #ssert isinstance(mdata['model_devi']['resources'], list)
-	        #assert len(mdata['model_devi']['machine']) == len(mdata['model_devi']['resources'])
-	    
-	        for machine_idx in range(len(mdata['model_devi'])):
-	            temp_machine = mdata['model_devi'][machine_idx]['machine']
-	            temp_resources = mdata['model_devi'][machine_idx]['resources']
-	            #assert isinstance(temp_machine, dict), "unsupported type of model_devi machine [%d]!" %machine_idx
-	            #assert isinstance(temp_resources, dict), "unsupported type of model_devi resources [%d]!"%machine_idx
-	            #assert temp_machine['machine_type'] == 'slurm', "Currently only support for Slurm!"
-	            temp_ssh_sess = SSHSession(temp_machine)
-	            cwd = os.getcwd()
-	            temp_context = SSHContext(cwd, temp_ssh_sess)
-	            if temp_machine['machine_type'] == 'lsf':
-	                temp_batch = LSF(temp_context)
-	            else:
-	                temp_batch = Slurm(temp_context)
-	            # For other type of machines, please add them using 'elif'.
-	            # Here slurm is selected as the final choice in convinience.
-	            command = temp_batch._make_squeue(temp_machine, temp_resources)
-	            ret, stdin, stdout, stderr = temp_batch.context.block_call(command)
-	            pd_response = stdout.read().decode('utf-8').split("\n")
-	            pd_count = len(pd_response)
-	            temp_context.clean()
-	            if pd_count ==0:
-	                mdata['model_devi_machine'] = temp_machine   
-	                mdata['model_devi_resources'] = temp_resources
-	                mdata['lmp_command'] = mdata['model_devi'][machine_idx]['command']
-	                mdata['model_devi_group_size'] =  mdata['model_devi'][machine_idx]['group_size']
-	                pd_flag = True
-	                break
-	            else:
-	                pd_count_list.append(pd_count)
-	        if not pd_flag:
-	            min_machine_idx = np.argsort(pd_count_list)[0]
-	            mdata['model_devi_machine'] = mdata['model_devi'][min_machine_idx]['machine']
-	            mdata['model_devi_resources'] = mdata['model_devi'][min_machine_idx]['resources']
-	            mdata['lmp_command'] = mdata['model_devi'][min_machine_idx]['command']
-	            mdata['model_devi_group_size'] =  mdata['model_devi'][min_machine_idx]['group_size']
-	        with open("record.machine","w") as _outfile:
-	            profile = {}
-	            profile['purpose'] = 'model_devi'
-	            profile['machine'] = mdata['model_devi_machine']
-	            profile['resources'] = mdata['model_devi_resources']
-	            profile['group_size'] = mdata['model_devi_group_size']
-	            profile['command'] = mdata['lmp_command']
-
-	            json.dump(profile, _outfile, indent = 4)
-	return mdata
-def decide_fp_machine(mdata):
-
-	if 'fp' in mdata:
-	    #ssert isinstance(mdata['fp']['machine'], list)
-	    #assert isinstance(mdata['fp']['resources'], list)
-	    #assert len(mdata['fp']['machine']) == len(mdata['fp']['resources'])
-	    continue_flag = False
-	    ## decide whether to use an existing machine
-	    if 'record.machine' in os.listdir():
-	        try:
-	            with open('record.machine', 'r') as _infile:
-	                profile = json.load(_infile)
-	                if profile['purpose'] == 'fp':
-	                    mdata['fp_machine'] = profile['machine']
-	                    mdata['fp_resources'] = profile['resources']
-	                    mdata['fp_command'] = profile['command']
-	                    mdata['fp_group_size'] = profile['group_size']
-	                    #mdata['deepmd_path'] = profile['deepmd_path']
-	                    continue_flag = True
-	        except:
-	            pass
-	    if ("hostname" not in mdata["fp"][0]["machine"]) or (len(mdata["fp"]) == 1):
-	    	mdata["fp_machine"] = mdata["fp"][0]["machine"]
-	    	mdata["fp_resources"] = mdata["fp"][0]["resources"]
-	    	mdata["fp_command"] = mdata["fp"][0]["command"]
-	    	#if "group_size" in mdata["train"][0]:
-	    	mdata["fp_group_size"] = mdata["fp"][0]["group_size"]
-	    	continue_flag = True
-
-	   
-	    pd_count_list =[]
-	    pd_flag = False
-	    if not continue_flag:
-		    for machine_idx in range(len(mdata['fp'])):
-		        temp_machine = mdata['fp'][machine_idx]['machine']
-		        temp_resources = mdata['fp'][machine_idx]['resources']
-		        temp_ssh_sess = SSHSession(temp_machine)
-		        cwd = os.getcwd()
-		        temp_context = SSHContext(cwd, temp_ssh_sess)
-		        if temp_machine['machine_type'] == 'lsf':
-		            temp_batch = LSF(temp_context)
-		        else:
-		            temp_batch = Slurm(temp_context)
-		        # For other type of machines, please add them using 'elif'.
-				# Here slurm is selected as the final choice in convinience.
-		        command = temp_batch._make_squeue(temp_machine, temp_resources)
-		        ret, stdin, stdout, stderr = temp_batch.context.block_call(command)
-		        pd_response = stdout.read().decode('utf-8').split("\n")
-		        pd_count = len(pd_response)
-		        temp_context.clean()
-		        #dlog.info(temp_machine["username"] + " " + temp_machine["hostname"] +  " " + str(pd_count))
-		        if pd_count ==0:
-		            mdata['fp_machine'] = temp_machine   
-		            mdata['fp_resources'] = temp_resources
-		            mdata['fp_command'] = mdata['fp'][machine_idx]['command']
-		            mdata['fp_group_size'] =  mdata['fp'][machine_idx]['group_size']
-		            pd_flag = True
-		            break
-		        else:
-		            pd_count_list.append(pd_count)
-		    if not pd_flag:
-		        min_machine_idx = np.argsort(pd_count_list)[0]
-		        mdata['fp_machine'] = mdata['fp'][min_machine_idx]['machine']
-		        mdata['fp_resources'] = mdata['fp'][min_machine_idx]['resources']
-		        mdata['fp_command'] = mdata['fp'][min_machine_idx]['command']
-		        mdata['fp_group_size'] =  mdata['fp'][min_machine_idx]['group_size']
-
-		    with open("record.machine","w") as _outfile:
-		            profile = {}
-		            profile['purpose'] = 'fp'
-		            profile['machine'] = mdata['fp_machine']
-		            profile['resources'] = mdata['fp_resources']
-		            profile['group_size'] = mdata['fp_group_size']
-		            profile['command'] = mdata['fp_command']
-		            json.dump(profile, _outfile, indent = 4)
-	return mdata
-
+#!/usr/bin/env python
+# coding: utf-8
+
+from dpgen.dispatcher.SSHContext import SSHSession
+from dpgen.dispatcher.SSHContext import SSHContext
+from dpgen.dispatcher.Slurm import Slurm
+from dpgen.dispatcher.LSF import LSF
+from dpgen import dlog
+import os
+import json
+import numpy as np
+from distutils.version import LooseVersion
+
+def decide_train_machine(mdata):
+	if LooseVersion(mdata.get('api_version', '0.9')) >= LooseVersion('1.0'):
+		mdata['train_group_size'] = mdata['train'][0]['resources']['group_size']
+	if 'train' in mdata:
+		continue_flag = False
+		if 'record.machine' in os.listdir():
+			try:
+				with open('record.machine', 'r') as _infile:
+					profile = json.load(_infile)
+					if profile['purpose'] == 'train':
+						mdata['train_machine'] = profile['machine']
+						mdata['train_resources'] = profile['resources']
+						
+						if 'python_path' in profile:
+							mdata['python_path'] = profile['python_path']
+						if "group_size" in profile:
+							mdata["train_group_size"] = profile["group_size"]
+						if 'deepmd_version' in profile:
+							mdata["deepmd_version"] = profile['deepmd_version']
+						if 'command' in profile:
+							mdata['train_command'] = profile["command"]
+						continue_flag = True
+			except:
+				pass
+		if ("hostname" not in mdata["train"][0]["machine"]) or (len(mdata["train"]) == 1):
+			mdata["train_machine"] = mdata["train"][0]["machine"]
+			mdata["train_resources"] = mdata["train"][0]["resources"]
+			
+			if 'python_path' in mdata["train"][0]:
+				mdata["python_path"] = mdata["train"][0]["python_path"]
+			if "group_size" in mdata["train"][0]:
+				mdata["train_group_size"] = mdata["train"][0]["group_size"]
+			if 'deepmd_version' in mdata["train"][0]:
+				mdata["deepmd_version"] = mdata["train"][0]["deepmd_version"]
+			if 'command' in mdata["train"][0]:
+				mdata["train_command"] = mdata["train"][0]["command"]
+			continue_flag = True
+		
+		pd_flag = False
+		pd_count_list =[]
+		# pd for pending job in slurm
+		# if we need to launch new machine_idxines
+		if not continue_flag:
+
+			#assert isinstance(mdata['train']['machine'], list)
+			#assert isinstance(mdata['train']['resources'], list)
+			#assert len(mdata['train']['machine']) == len(mdata['train']['resources'])
+			# mdata['train'] is  a list 
+			for machine_idx in range(len(mdata['train'])):
+				temp_machine = mdata['train'][machine_idx]['machine']
+				temp_resources = mdata['train'][machine_idx]['resources']
+				temp_ssh_sess = SSHSession(temp_machine)
+				cwd = os.getcwd()
+				temp_context = SSHContext(cwd, temp_ssh_sess)
+				if temp_machine['machine_type'] == 'lsf':
+					temp_batch = LSF(temp_context)
+				else:
+					temp_batch = Slurm(temp_context)
+				# For other type of machines, please add them using 'elif'.
+				# Here slurm is selected as the final choice in convinience.
+				command = temp_batch._make_squeue(temp_machine, temp_resources)
+				ret, stdin, stdout, stderr = temp_batch.context.block_call(command)
+				pd_response = stdout.read().decode('utf-8').split("\n")
+				pd_count = len(pd_response)
+				temp_context.clean()
+				## If there is no need to waiting for allocation
+				if pd_count ==1:
+					mdata['train_machine'] = temp_machine   
+					mdata['train_resources'] = temp_resources
+
+					if 'python_path' in mdata['train'][machine_idx]:
+						mdata['python_path'] = mdata['train'][machine_idx]['python_path']
+					if 'group_size' in mdata['train'][machine_idx]:
+						mdata['train_group_size'] = mdata['train'][machine_idx]['group_size']
+					if 'deepmd_version' in mdata['train'][machine_idx]:
+						mdata['deepmd_version'] = mdata['train'][machine_idx]['deepmd_version']
+					if 'command' in mdata['train'][machine_idx]:
+						mdata['train_command'] = mdata['train'][machine_idx]['command']
+
+					## No need to wait
+					pd_flag = True
+					break
+				else:
+					pd_count_list.append(pd_count)
+			if not pd_flag:
+				## All machines need waiting, then compare waiting jobs
+				## Select a machine which has fewest waiting jobs
+				min_machine_idx = np.argsort(pd_count_list)[0]
+				mdata['train_machine'] = mdata['train'][min_machine_idx]['machine']
+				mdata['train_resources'] = mdata['train'][min_machine_idx]['resources']
+				
+				if 'python_path' in mdata['train'][min_machine_idx]:
+					mdata['python_path'] = mdata['train'][min_machine_idx]['python_path']
+				if "group_size" in mdata['train'][min_machine_idx]:
+					mdata["train_group_size"] = mdata['train'][min_machine_idx]["group_size"]
+				if 'deepmd_version' in mdata['train'][min_machine_idx]:
+					mdata['deepmd_version'] = mdata['train'][min_machine_idx]["deepmd_version"]
+				if 'command' in mdata['train'][min_machine_idx]:
+					mdata['train_command'] = mdata['train'][min_machine_idx]['command']
+
+			## Record which machine is selected
+			with open("record.machine","w") as _outfile:
+				profile = {}
+				profile['purpose'] = 'train'
+				profile['machine'] = mdata['train_machine']
+				profile['resources'] = mdata['train_resources']
+				
+				if 'python_path' in mdata:
+					profile['python_path'] = mdata['python_path']
+				if "train_group_size" in mdata:
+					profile["group_size"] = mdata["train_group_size"]
+				if 'deepmd_version' in mdata:
+					profile['deepmd_version'] = mdata['deepmd_version']
+				if 'train_command' in mdata:
+					profile['command'] = mdata['train_command']
+
+				json.dump(profile, _outfile, indent = 4)
+	return mdata
+
+def decide_model_devi_machine(mdata):
+	if LooseVersion(mdata.get('api_version', '0.9')) >= LooseVersion('1.0'):
+		mdata['model_devi_group_size'] = mdata['model_devi'][0]['resources']['group_size']
+	if 'model_devi' in mdata:
+		continue_flag = False
+		if 'record.machine' in os.listdir():
+			try:
+				with open('record.machine', 'r') as _infile:
+					profile = json.load(_infile)
+					if profile['purpose'] == 'model_devi':
+						mdata['model_devi_machine'] = profile['machine']
+						mdata['model_devi_resources'] = profile['resources']
+						mdata['lmp_command'] = profile['command']
+						mdata['model_devi_group_size'] = profile['group_size']
+						continue_flag = True
+			except:
+				pass
+		if ("hostname" not in mdata["model_devi"][0]["machine"]) or (len(mdata["model_devi"]) == 1):
+			mdata["model_devi_machine"] = mdata["model_devi"][0]["machine"]
+			mdata["model_devi_resources"] = mdata["model_devi"][0]["resources"]
+			mdata["lmp_command"] = mdata["model_devi"][0]["command"]
+			#if "group_size" in mdata["train"][0]:
+			mdata["model_devi_group_size"] = mdata["model_devi"][0].get("group_size", 1)
+			continue_flag = True
+
+		pd_count_list =[]
+		pd_flag = False
+		if not continue_flag:
+
+			#assert isinstance(mdata['model_devi']['machine'], list)
+			#ssert isinstance(mdata['model_devi']['resources'], list)
+			#assert len(mdata['model_devi']['machine']) == len(mdata['model_devi']['resources'])
+		
+			for machine_idx in range(len(mdata['model_devi'])):
+				temp_machine = mdata['model_devi'][machine_idx]['machine']
+				temp_resources = mdata['model_devi'][machine_idx]['resources']
+				#assert isinstance(temp_machine, dict), "unsupported type of model_devi machine [%d]!" %machine_idx
+				#assert isinstance(temp_resources, dict), "unsupported type of model_devi resources [%d]!"%machine_idx
+				#assert temp_machine['machine_type'] == 'slurm', "Currently only support for Slurm!"
+				temp_ssh_sess = SSHSession(temp_machine)
+				cwd = os.getcwd()
+				temp_context = SSHContext(cwd, temp_ssh_sess)
+				if temp_machine['machine_type'] == 'lsf':
+					temp_batch = LSF(temp_context)
+				else:
+					temp_batch = Slurm(temp_context)
+				# For other type of machines, please add them using 'elif'.
+				# Here slurm is selected as the final choice in convinience.
+				command = temp_batch._make_squeue(temp_machine, temp_resources)
+				ret, stdin, stdout, stderr = temp_batch.context.block_call(command)
+				pd_response = stdout.read().decode('utf-8').split("\n")
+				pd_count = len(pd_response)
+				temp_context.clean()
+				if pd_count ==0:
+					mdata['model_devi_machine'] = temp_machine   
+					mdata['model_devi_resources'] = temp_resources
+					mdata['lmp_command'] = mdata['model_devi'][machine_idx]['command']
+					mdata['model_devi_group_size'] =  mdata['model_devi'][machine_idx].get('group_size', 1)
+					pd_flag = True
+					break
+				else:
+					pd_count_list.append(pd_count)
+			if not pd_flag:
+				min_machine_idx = np.argsort(pd_count_list)[0]
+				mdata['model_devi_machine'] = mdata['model_devi'][min_machine_idx]['machine']
+				mdata['model_devi_resources'] = mdata['model_devi'][min_machine_idx]['resources']
+				mdata['lmp_command'] = mdata['model_devi'][min_machine_idx]['command']
+				mdata['model_devi_group_size'] =  mdata['model_devi'][min_machine_idx].get('group_size', 1)
+			with open("record.machine","w") as _outfile:
+				profile = {}
+				profile['purpose'] = 'model_devi'
+				profile['machine'] = mdata['model_devi_machine']
+				profile['resources'] = mdata['model_devi_resources']
+				profile['group_size'] = mdata['model_devi_group_size']
+				profile['command'] = mdata['lmp_command']
+
+				json.dump(profile, _outfile, indent = 4)
+	return mdata
+def decide_fp_machine(mdata):
+	if LooseVersion(mdata.get('api_version', '0.9')) >= LooseVersion('1.0'):
+		mdata['fp_group_size'] = mdata['fp'][0]['resources']['group_size']
+	if 'fp' in mdata:
+		#ssert isinstance(mdata['fp']['machine'], list)
+		#assert isinstance(mdata['fp']['resources'], list)
+		#assert len(mdata['fp']['machine']) == len(mdata['fp']['resources'])
+		continue_flag = False
+		## decide whether to use an existing machine
+		if 'record.machine' in os.listdir():
+			try:
+				with open('record.machine', 'r') as _infile:
+					profile = json.load(_infile)
+					if profile['purpose'] == 'fp':
+						mdata['fp_machine'] = profile['machine']
+						mdata['fp_resources'] = profile['resources']
+						mdata['fp_command'] = profile['command']
+						mdata['fp_group_size'] = profile['group_size']
+					 
+						continue_flag = True
+			except:
+				pass
+		if ("hostname" not in mdata["fp"][0]["machine"]) or (len(mdata["fp"]) == 1):
+			mdata["fp_machine"] = mdata["fp"][0]["machine"]
+			mdata["fp_resources"] = mdata["fp"][0]["resources"]
+			mdata["fp_command"] = mdata["fp"][0]["command"]
+			#if "group_size" in mdata["train"][0]:
+			mdata["fp_group_size"] = mdata["fp"][0].get("group_size", 1)
+			continue_flag = True
+
+	   
+		pd_count_list =[]
+		pd_flag = False
+		if not continue_flag:
+			for machine_idx in range(len(mdata['fp'])):
+				temp_machine = mdata['fp'][machine_idx]['machine']
+				temp_resources = mdata['fp'][machine_idx]['resources']
+				temp_ssh_sess = SSHSession(temp_machine)
+				cwd = os.getcwd()
+				temp_context = SSHContext(cwd, temp_ssh_sess)
+				if temp_machine['machine_type'] == 'lsf':
+					temp_batch = LSF(temp_context)
+				else:
+					temp_batch = Slurm(temp_context)
+				# For other type of machines, please add them using 'elif'.
+				# Here slurm is selected as the final choice in convinience.
+				command = temp_batch._make_squeue(temp_machine, temp_resources)
+				ret, stdin, stdout, stderr = temp_batch.context.block_call(command)
+				pd_response = stdout.read().decode('utf-8').split("\n")
+				pd_count = len(pd_response)
+				temp_context.clean()
+				#dlog.info(temp_machine["username"] + " " + temp_machine["hostname"] +  " " + str(pd_count))
+				if pd_count ==0:
+					mdata['fp_machine'] = temp_machine   
+					mdata['fp_resources'] = temp_resources
+					mdata['fp_command'] = mdata['fp'][machine_idx]['command']
+					mdata['fp_group_size'] =  mdata['fp'][machine_idx].get('group_size', 1)
+					pd_flag = True
+					break
+				else:
+					pd_count_list.append(pd_count)
+			if not pd_flag:
+				min_machine_idx = np.argsort(pd_count_list)[0]
+				mdata['fp_machine'] = mdata['fp'][min_machine_idx]['machine']
+				mdata['fp_resources'] = mdata['fp'][min_machine_idx]['resources']
+				mdata['fp_command'] = mdata['fp'][min_machine_idx]['command']
+				mdata['fp_group_size'] =  mdata['fp'][min_machine_idx].get('group_size',1)
+
+			with open("record.machine","w") as _outfile:
+					profile = {}
+					profile['purpose'] = 'fp'
+					profile['machine'] = mdata['fp_machine']
+					profile['resources'] = mdata['fp_resources']
+					profile['group_size'] = mdata['fp_group_size']
+					profile['command'] = mdata['fp_command']
+					json.dump(profile, _outfile, indent = 4)
+	return mdata
+
diff --git a/dpgen/tools/relabel.py b/dpgen/tools/relabel.py
index 3cc3627f6..4b9cc3499 100755
--- a/dpgen/tools/relabel.py
+++ b/dpgen/tools/relabel.py
@@ -202,7 +202,7 @@ def create_tasks(target_folder, param_file, output, fp_json, verbose = True, num
         copy_pp_files(output, fp_pp_path, fp_pp_files)
         make_vasp_incar(fp_params, output)
     if fp_style == 'pwscf' :
-        copy_pp_files(output, fp_pp_path, fp_pp_files)        
+        copy_pp_files(output, fp_pp_path, fp_pp_files)
     if fp_style == 'siesta' :
         copy_pp_files(output, fp_pp_path, fp_pp_files)
     for si in range(numb_sys) :
diff --git a/examples/CH4-refact-dpdispatcher/CH4.POSCAR b/examples/CH4-refact-dpdispatcher/CH4.POSCAR
new file mode 120000
index 000000000..2f9def780
--- /dev/null
+++ b/examples/CH4-refact-dpdispatcher/CH4.POSCAR
@@ -0,0 +1 @@
+../init/CH4.POSCAR
\ No newline at end of file
diff --git a/examples/CH4-refact-dpdispatcher/CH4_init_bulk.json b/examples/CH4-refact-dpdispatcher/CH4_init_bulk.json
new file mode 120000
index 000000000..72cc77ef5
--- /dev/null
+++ b/examples/CH4-refact-dpdispatcher/CH4_init_bulk.json
@@ -0,0 +1 @@
+../init/ch4.json
\ No newline at end of file
diff --git a/examples/CH4-refact-dpdispatcher/INCAR_methane b/examples/CH4-refact-dpdispatcher/INCAR_methane
new file mode 120000
index 000000000..b946fb7e5
--- /dev/null
+++ b/examples/CH4-refact-dpdispatcher/INCAR_methane
@@ -0,0 +1 @@
+../run/dp1.x-lammps-vasp/CH4/INCAR_methane
\ No newline at end of file
diff --git a/examples/CH4-refact-dpdispatcher/INCAR_methane.md b/examples/CH4-refact-dpdispatcher/INCAR_methane.md
new file mode 120000
index 000000000..4c48cdd86
--- /dev/null
+++ b/examples/CH4-refact-dpdispatcher/INCAR_methane.md
@@ -0,0 +1 @@
+../init/INCAR_methane.md
\ No newline at end of file
diff --git a/examples/CH4-refact-dpdispatcher/INCAR_methane.rlx b/examples/CH4-refact-dpdispatcher/INCAR_methane.rlx
new file mode 120000
index 000000000..e44202f43
--- /dev/null
+++ b/examples/CH4-refact-dpdispatcher/INCAR_methane.rlx
@@ -0,0 +1 @@
+../init/INCAR_methane.rlx
\ No newline at end of file
diff --git a/examples/CH4-refact-dpdispatcher/machine-ali-ehpc.json b/examples/CH4-refact-dpdispatcher/machine-ali-ehpc.json
new file mode 100644
index 000000000..442ddb201
--- /dev/null
+++ b/examples/CH4-refact-dpdispatcher/machine-ali-ehpc.json
@@ -0,0 +1,75 @@
+{
+  "api_version": "1.0",
+  "train": [
+    {
+      "command": "dp",
+      "machine": {
+        "batch_type": "PBS",
+        "context_type": "SSHContext",
+        "local_root": "./",
+        "remote_root": "/home/fengbo/work_path_dpdispatcher_test",
+        "remote_profile": {
+            "hostname": "39.xxx.xx.xx",
+            "username": "fengbo"
+        }
+      },
+      "resources": {
+        "number_node": 1,
+        "cpu_per_node": 4,
+        "gpu_per_node": 1,
+        "queue_name": "T4_4_15",
+        "group_size": 1,
+        "custom_flags":["#SBATCH --mem=32G"],
+        "strategy": {"if_cuda_multi_devices": true},
+        "para_deg": 3,
+        "source_list": ["/home/fengbo/deepmd.1.2.4.env"]
+      }
+    }
+  ],
+  "model_devi":[
+    {
+      "command": "lmp",
+      "machine":{
+        "batch_type": "PBS",
+        "context_type": "SSHContext",
+        "local_root": "./",
+        "remote_root": "/home/fengbo/work_path_dpdispatcher_test",
+        "remote_profile": {
+          "hostname": "39.xxx.xx.xx",
+          "username": "fengbo"
+        }
+      },
+      "resources": {
+        "number_node": 1,
+        "cpu_per_node": 4,
+        "gpu_per_node": 1,
+        "queue_name": "T4_4_15",
+        "group_size": 5,
+        "source_list": ["/home/fengbo/deepmd.1.2.4.env"]
+      }
+    }
+  ],
+  "fp":[
+    {
+      "command": "vasp_std",
+      "machine":{
+        "batch_type": "PBS",
+        "context_type": "SSHContext",
+        "local_root": "./",
+        "remote_root": "/home/fengbo/work_path_dpdispatcher_test",
+        "remote_profile": {
+          "hostname": "39.xxx.xx.xx",
+          "username": "fengbo"
+        }
+      },
+      "resources": {
+        "number_node": 1,
+        "cpu_per_node": 32,
+        "gpu_per_node": 0,
+        "queue_name": "G_32_128",
+        "group_size": 1,
+        "source_list": ["~/vasp.env"]
+      }
+    }
+  ]
+}
diff --git a/examples/CH4-refact-dpdispatcher/machine-dpcloudserver.json b/examples/CH4-refact-dpdispatcher/machine-dpcloudserver.json
new file mode 100644
index 000000000..ed3dfbad7
--- /dev/null
+++ b/examples/CH4-refact-dpdispatcher/machine-dpcloudserver.json
@@ -0,0 +1,126 @@
+{
+  "api_version": "1.0",
+  "train" :[
+    {
+      "command": "dp",
+      "machine": {
+        "batch_type": "DpCloudServer",
+        "context_type": "DpCloudServerContext",
+        "local_root" : "./",
+        "remote_profile":{
+            "username": "yfb222333",
+            "password": "",
+            "input_data":{
+                "job_type": "indicate",
+                "log_file": "dp_cloud_server.log",
+                "command": null,
+                "backward_files": [],
+                "job_name": "dpgen_20210630_job",
+                "machine": {
+                    "platform": "ali",
+                    "resources": {
+                        "gpu_type": "1 * NVIDIA P100",
+                        "cpu_num": 4,
+                        "mem_limit": 30,
+                        "disk_size": 100,
+                        "region": "cn-beijing",
+                        "time_limit": "2:00:00",
+                        "image_name": "yfb-deepmd-kit-1.2.4-cuda10"
+                        }
+                    },
+                "job_resources": null
+            }
+        }
+      },
+      "resources": {
+        "number_node": 1,
+        "cpu_per_node": 4,
+        "gpu_per_node": 1,
+        "queue_name": "GPU",
+        "group_size": 1
+      }
+    }],
+  "model_devi":
+    [{
+      "command": "lmp -i input.lammps -v restart 0",
+      "machine": {
+        "batch_type": "DpCloudServer",
+        "context_type": "DpCloudServerContext",
+        "local_root" : "./",
+        "remote_profile":{
+            "username": "yfb222333",
+            "password": "",
+            "input_data":{
+                "job_type": "indicate",
+                "log_file": "dp_cloud_server.log",
+                "command": null,
+                "backward_files": [],
+                "job_name": "dpgen_20210630_job",
+                "machine": {
+                    "platform": "ali",
+                    "resources": {
+                        "gpu_type": "1 * NVIDIA P100",
+                        "cpu_num": 4,
+                        "mem_limit": 30,
+                        "disk_size": 100,
+                        "region": "cn-beijing",
+                        "time_limit": "2:00:00",
+                        "image_name": "yfb-deepmd-kit-1.2.4-cuda10"
+                        }
+                    },
+                "job_resources": null
+            }
+        }
+      },
+      "resources": {
+        "number_node": 1,
+        "cpu_per_node": 4,
+        "gpu_per_node": 1,
+        "queue_name": "GPU",
+        "group_size": 5
+      }
+    }],
+  "fp":
+    [{
+      "command": "mpirun -n 16 vasp_std",
+      "machine": {
+        "batch_type": "DpCloudServer",
+        "context_type": "DpCloudServerContext",
+        "local_root" : "./",
+        "remote_profile":{
+            "username": "yfb222333",
+            "password": "",
+            "input_data":{
+                "job_type": "indicate",
+                "log_file": "dp_cloud_server.log",
+                "command": null,
+                "backward_files": [],
+                "job_name": "dpgen_20210630_job",
+                "machine": {
+                    "platform": "ali",
+                    "resources": {
+                        "cpu_num": 32,
+                        "mem_limit": 64,
+                        "disk_size": 200,
+                        "region": "cn-beijing",
+                        "time_limit": "2:00:00",
+                        "image_name": "deepmd-vasp-cloudserver-v8"
+                        }
+                    },
+                "job_resources": null
+            }
+        }
+      },
+      "resources": {
+        "number_node": 1,
+        "cpu_per_node": 32,
+        "gpu_per_node": 0,
+        "queue_name": "CPU",
+        "group_size": 5,
+	"source_list": [
+	    "/opt/intel/oneapi/setvars.sh"
+	]
+      }
+    }
+  ]
+}
diff --git a/examples/CH4-refact-dpdispatcher/param_CH4_deepmd-kit-1.1.0.json b/examples/CH4-refact-dpdispatcher/param_CH4_deepmd-kit-1.1.0.json
new file mode 120000
index 000000000..2916f7885
--- /dev/null
+++ b/examples/CH4-refact-dpdispatcher/param_CH4_deepmd-kit-1.1.0.json
@@ -0,0 +1 @@
+../run/dp1.x-lammps-vasp/CH4/param_CH4_deepmd-kit-1.1.0.json
\ No newline at end of file
diff --git a/examples/init/INCAR_methane.md b/examples/init/INCAR_methane.md
new file mode 100644
index 000000000..a0e3ca29b
--- /dev/null
+++ b/examples/init/INCAR_methane.md
@@ -0,0 +1,21 @@
+PREC=A
+ENCUT=400
+ISYM=0
+ALGO=Fast
+EDIFF=1.000000e-06
+LREAL=False
+NPAR=4
+KPAR=1
+NELM=120
+NELMIN=4
+ISIF=2
+ISMEAR=0
+SIGMA=0.20000
+IBRION=0
+POTIM=0.5
+NSW=10
+LWAVE=F
+LCHARG=F
+PSTRESS=0
+KSPACING=0.500000
+KGAMMA=.FALSE.
diff --git a/examples/init/INCAR_methane.rlx b/examples/init/INCAR_methane.rlx
new file mode 100644
index 000000000..c40294fe7
--- /dev/null
+++ b/examples/init/INCAR_methane.rlx
@@ -0,0 +1,20 @@
+PREC=A
+ENCUT=400
+ISYM=0
+ALGO=Fast
+EDIFF=1.000000e-06
+LREAL=False
+NPAR=4
+KPAR=1
+NELM=120
+NELMIN=4
+ISIF=2
+ISMEAR=0
+SIGMA=0.20000
+IBRION=2
+NSW=50
+LWAVE=F
+LCHARG=F
+PSTRESS=0
+KSPACING=0.500000
+KGAMMA=.FALSE.
diff --git a/examples/init/ch4.json b/examples/init/ch4.json
index 208bf9cd4..c1669cf4e 100644
--- a/examples/init/ch4.json
+++ b/examples/init/ch4.json
@@ -1,17 +1,17 @@
 {
+    "stages":           [1,2,3,4],
     "cell_type":	"diamond",
     "super_cell":	[1, 1, 1],
     "elements":		["H","C"],
     "from_poscar":	true,
-    "from_poscar_path":	"example/POSCAR",
-    "potcars":		["example/POTCAR"
-			],
-    "relax_incar": "example/INCAR.rlx",
-    "md_incar" : "example/INCAR.md",
+    "from_poscar_path":	"./CH4.POSCAR",
+    "potcars":		["./POTCAR_H", "./POTCAR_C"],
+    "relax_incar": 	"./INCAR_methane.rlx",
+    "md_incar" : 	"./INCAR_methane.md",
     "scale":		[1.00],
     "skip_relax":	false,
     "pert_numb":	30,
-    "md_nstep" : 10,
+    "md_nstep" : 	10,
     "pert_box":		0.03,
     "pert_atom":	0.01,
     "deepgen_templ":	"../generator/template/",
diff --git a/examples/init/cu.surf.hcp.111.json b/examples/init/cu.surf.hcp.111.json
new file mode 100644
index 000000000..00816e09d
--- /dev/null
+++ b/examples/init/cu.surf.hcp.111.json
@@ -0,0 +1,56 @@
+{
+  "_comments": "This is an example to generate Cu-hcp surface configurations.",
+  "_comments": "This example is used in Computer Physics Communications, 2020, 107206.",
+  "_comments" : "Last modified on 2019.8.27 by Yuzhi Zhang.",
+  "stages": [
+    1,
+    2
+  ],
+  "cell_type": "hcp",
+  "latt": 3.63,
+  "super_cell": [
+    1,
+    1,
+    1
+  ],
+  "z_min": 10,
+  "vacuum_max": 10,
+  "vacuum_resol": [
+    0.5,
+    1
+  ],
+  "mid_point": 4.0,
+  "millers": [
+    [
+      1,
+      0,
+      0
+    ],
+    [
+      1,
+      1,
+      0
+    ],
+    [
+      0,
+      0,
+      1
+    ]
+  ],
+  "elements": [
+    "Cu"
+  ],
+  "potcars": [
+    "PATH/POTCAR"
+  ],
+  "relax_incar" : "PATH/INCAR_surf_rlx",
+  "scale": [
+   0.96,0.98, 1.0,1.02, 1.04, 1.06
+  ],
+  "skip_relax": false,
+  "pert_numb": 20,
+  "pert_box": 0.03,
+  "pert_atom": 0.01,
+  "lmp_cmd" : "PATH/lmp_serial",
+  "_comment": "that's all"
+}
diff --git a/examples/machine/DeePMD-kit-1.0/machine-ali.json b/examples/machine/DeePMD-kit-1.x/machine-ali.json
similarity index 96%
rename from examples/machine/DeePMD-kit-1.0/machine-ali.json
rename to examples/machine/DeePMD-kit-1.x/machine-ali.json
index e539ee74e..a2a338af4 100644
--- a/examples/machine/DeePMD-kit-1.0/machine-ali.json
+++ b/examples/machine/DeePMD-kit-1.x/machine-ali.json
@@ -4,7 +4,7 @@
       "machine": {
         "batch": "shell",
         "hostname": "",
-        "password": "975481DING!",
+        "password": "PASSWORD",
         "port": 22,
         "username": "root",
         "work_path": "/root/dpgen_work",
@@ -42,7 +42,7 @@
       "machine": {
         "batch": "shell",
         "hostname": "",
-        "password": "975481DING!",
+        "password": "PASSWORD",
         "port": 22,
         "username": "root",
         "work_path": "/root/dpgen_work",
@@ -79,7 +79,7 @@
       "machine": {
         "batch": "shell",
         "hostname": "",
-        "password": "975481DING!",
+        "password": "PASSWORD",
         "port": 22,
         "username": "root",
         "work_path": "/root/dpgen_work",
diff --git a/examples/machine/DeePMD-kit-1.0/machine-local.json b/examples/machine/DeePMD-kit-1.x/machine-local.json
similarity index 94%
rename from examples/machine/DeePMD-kit-1.0/machine-local.json
rename to examples/machine/DeePMD-kit-1.x/machine-local.json
index 6281b5bc5..5c356baef 100644
--- a/examples/machine/DeePMD-kit-1.0/machine-local.json
+++ b/examples/machine/DeePMD-kit-1.x/machine-local.json
@@ -1,7 +1,7 @@
 {
     "_comment":		"training on localhost ",
     "_comment" : "This is for DeePMD-kit 1.*",
-    "python_path":	"/home/wanghan/local/deepmd/1.*/python",
+    "train_command" : "/home/wanghan/local/deepmd/1.*/dp",
     "train_machine":	{
 	"batch":	"shell",
 	"work_path" :	"/home/wanghan/tmp/subs/"
diff --git a/examples/machine/DeePMD-kit-1.x/machine-lsf-slurm-cp2k.json b/examples/machine/DeePMD-kit-1.x/machine-lsf-slurm-cp2k.json
new file mode 100644
index 000000000..b56d022ec
--- /dev/null
+++ b/examples/machine/DeePMD-kit-1.x/machine-lsf-slurm-cp2k.json
@@ -0,0 +1,91 @@
+{
+  "train": [
+    {
+      "machine": {
+        "machine_type": "slurm",
+        "hostname": "210.34.15.205",
+        "port": 22,
+        "username": "ybzhuang",
+        "work_path": "/home/ybzhuang/workdir"
+      },
+      "resources": {
+        "numb_gpu": 1,
+        "numb_node": 1,
+        "task_per_node": 1,
+        "partition": "gpu",
+        "job_name": "train",
+        "qos":"emergency",
+        "exclude_list": [],
+        "source_list": [
+        ],
+        "module_list": [
+            "deepmd/1.2"
+		],
+        "time_limit": "96:0:0",
+        "submit_wait_time": 60
+      },
+      "python_path": "/share/apps/deepmd/compress/bin/python3.8"
+    }
+  ],
+  "model_devi": [
+    {
+      "machine": {
+        "machine_type": "slurm",
+        "hostname": "210.34.15.205",
+        "port": 22,
+        "username": "ybzhuang",
+        "work_path": "/home/ybzhuang/workdir"
+      },
+      "resources": {
+	"numb_gpu": 1,
+        "numb_node": 1,
+        "task_per_node": 1,
+        "partition": "gpu",
+        "job_name": "md",
+        "qos":"emergency",
+        "exclude_list": [],
+        "source_list": [
+        ],
+        "module_list": [
+            "deepmd/1.2"
+		],
+        "time_limit": "96:0:0",
+        "submit_wait_time": 60
+      },
+      "command": "lmp_mpi",
+      "group_size": 5
+    }
+  ],
+  "fp": [
+    {
+      "machine": {
+        "machine_type": "lsf",
+        "hostname": "localhost",
+        "port": 6666,
+        "username": "ybzhuang",
+        "work_path": "/data/ybzhuang/methane-dpgen/dpgen-tutorial-2020-08-23/dpgen-tutorial-mathane/workpath"
+      },
+      "resources": {
+        "cvasp": false,
+        "task_per_node": 32,
+        "numb_node": 1,
+        "node_cpu": 32,
+        "exclude_list": [],
+        "with_mpi": true,
+        "source_list": [
+        ],
+        "module_list": [
+            "intel/17.5.239",
+            "mpi/intel/2017.5.239",
+            "gcc/5.5.0",
+            "cp2k/7.1"
+            ],
+        "time_limit": "12:00:00",
+        "partition": "53-medium",
+        "_comment": "that's Bel"
+      },
+      "command": "cp2k.popt -i input.inp",
+      "group_size": 50
+    }
+  ]
+}
diff --git a/examples/machine/DeePMD-kit-1.0/machine-pbs-gaussian.json b/examples/machine/DeePMD-kit-1.x/machine-pbs-gaussian.json
similarity index 91%
rename from examples/machine/DeePMD-kit-1.0/machine-pbs-gaussian.json
rename to examples/machine/DeePMD-kit-1.x/machine-pbs-gaussian.json
index c08363148..25cb48349 100644
--- a/examples/machine/DeePMD-kit-1.0/machine-pbs-gaussian.json
+++ b/examples/machine/DeePMD-kit-1.x/machine-pbs-gaussian.json
@@ -1,9 +1,9 @@
 {
     "_comment":		"training on localhost ",
-    "python_path":	"/gpfs/home/tzhu/anaconda3/envs/python3.6/bin/python",
+    "train_command":	"/gpfs/home/tzhu/anaconda3/envs/python3.6/bin/dp",
     "train_machine":	{
       "machine_type":	"lsf",
-      "hostname" :	"59.78.197.77",
+      "hostname" :	"xxx.xxx.xxx.xxx",
       "port" :	22,
       "username":	"tzhu",
       "work_path" :	"/gpfs/home/tzhu/jzzeng/dpgen_workdir",
@@ -31,7 +31,7 @@
     "model_devi_group_size": 1,
     "model_devi_machine":	{
       "machine_type":	"lsf",
-      "hostname" :	"59.78.197.77",
+      "hostname" :	"xxx.xxx.xxx.xxx",
       "port" :	22,
       "username":	"tzhu",
       "work_path" :	"/gpfs/home/tzhu/jzzeng/dpgen_workdir",
@@ -58,7 +58,7 @@
     "fp_group_size":	1,
     "fp_machine":	{
       "machine_type":	"pbs",
-      "hostname" :	"59.78.189.132",
+      "hostname" :	"xxx.xxx.xxx.xxx",
       "port" :	2323,
       "username":	"tzhu",
       "work_path" :	"/public/home/tzhu/jzzeng/dpgen_workdir",
diff --git a/examples/machine/DeePMD-kit-1.x/machine-slurm-qe.json b/examples/machine/DeePMD-kit-1.x/machine-slurm-qe.json
new file mode 100644
index 000000000..22a3fdbbd
--- /dev/null
+++ b/examples/machine/DeePMD-kit-1.x/machine-slurm-qe.json
@@ -0,0 +1,117 @@
+ {
+  "_comment" : "This is an example of DP-GEN on Slurm",
+  "_comment" : "Last updated on 2021.4.30 for DP-GEN 0.9.2 by Yuzhi Zhang", 
+  "train" :[
+    {
+      "_comment" : "Specify the installed path of DeePMD-kit",
+      "_comment" : "The version of DeePMD-kit should be 1.*", 
+      "command": "PATH_TO_DEEPMD/dp",
+      "_comment" : "Specify machine settings", 
+      "machine": {
+       "_comment" : "Supported batches include slurm, pbs, shell, lsf.",  
+        "batch": "slurm",
+        "_comment" : "If your jobs are executed on a local workstation, you can let hostname be localhost.",
+        "_comment" : "Otherwise you should provide the IP of machine you want to connect via ssh.",
+        "hostname": "localhost",
+        "_comment" : "The port for connection, most common settings is 22",
+        "port": 22,
+        "_comment" : "Specify your username. Sometimes you may need specify password. Exactly the name of key is password. ",
+        "username": "USERNAME",
+        "_comment" : "Specify where you want your job executes, all of tasks will be sent to work_path on this machine.",
+        "_comment" : "You should alwasy make sure that directory of work_path exits. ",
+        "work_path": "PATH_TO_WORK",
+        "_comment": "that's all"
+      },
+      "resources": {
+        "_comment" : "The number of nodes. This will generate #SBATCH -N 1 in your script. ",
+        "numb_node": 1,
+        "_comment" : "The number of GPU cards. #SBATCH --gres=gpu:1", 
+        "numb_gpu": 1,
+        "_comment" : "The number of CPUs. #SBATCH -n 4",
+        "task_per_node": 4,
+        "_comment" : "Partition. #SBATCH -p all",
+        "partition": "all",
+        "_comment" : "Memory limit. #SBATCH --mem=16G",
+        "mem_limit": 16,
+        "_comment" : "Nodelist to be excluded. #SBATCH --exclude=gpu06,gpu07", 
+        "exclude_list": [
+          "gpu06",
+          "gpu07"
+        ],
+        "_comment" : "Environment to be activated. This will generate source PATH/train_new.env . ",
+        "source_list": [
+          "PATH/train_new.env"
+        ],
+        "_comment" : " Module is a common tools on HPC clustes to manage softwares for multiple users.",
+        "_comment" : "Modules to be loaded. This will generate module load intel",
+        "module_list": ["intel"],
+        "_comment" : "Time limit. ",
+        "time_limit": "23:0:0",
+        "_comment": "that's all"
+      }
+    }
+  ],
+
+  "model_devi": [
+    {
+      "machine": {
+        "machine_type": "slurm",
+        "hostname": "localhost",
+        "port": 22,
+        "username": "USERNAME",
+        "work_path": "PATH_TO_WORK",
+        "_comment": "that's all"
+      },
+      "resources": {
+        "numb_node": 1,
+        "numb_gpu": 1,
+        "task_per_node": 4,
+        "partition": "all",
+        "mem_limit": 16,
+        "exclude_list": [
+          
+        ],
+        "source_list": [
+          "PATH/lmp_new.env"
+        ],
+        "module_list": [],
+        "time_limit": "23:0:0",
+        "_comment": "that's all"
+      },
+      "command": "lmp_serial",
+      "_comment" : "DP-GEN will put 5 tasks together in one submitting script.",  
+      "group_size": 5
+    }
+  ], 
+  "fp":
+  [
+    {
+      "machine": {
+        "machine_type": "slurm",
+        "hostname": "xxx.xxx.xxx.xxx",
+        "port": 22,
+        "username": "USERNAME",
+        "work_path": "PATH_TO_WORK"
+      },
+      "resources": {
+        "task_per_node": 8,
+        "numb_gpu": 0,
+        "exclude_list": [],
+        "_comment" : "If you set with_mpi to true, the defaulted parallelling command of Slurm, srun, will be appended as prefix.",
+        "_comment" : "If you do not want this, you can set with_mpi to false, and specify parallelling command yourself. ",
+        "_comment" : "Notice that in json format, the upper/lower case is strict. You should write true instead of True and false instead of False", 
+        "with_mpi": false,
+        "source_list": [
+        ],
+        "module_list": [
+          "mpich/3.2.1-intel-2017.1"
+        ],
+        "time_limit": "120:0:0",
+        "partition": "C032M0128G",
+        "_comment": "that's all"
+      },
+      "command": "mpirun -n 8 /gpfs/share/home/1600017784/yuzhi/soft/QE-mpi/PW/src/pw.x < input",
+      "group_size": 1
+    }
+  ]
+}
diff --git a/examples/machine/DeePMD-kit-0.12/machine-aws.json b/examples/machine/deprecated/DeePMD-kit-0.12/machine-aws.json
similarity index 100%
rename from examples/machine/DeePMD-kit-0.12/machine-aws.json
rename to examples/machine/deprecated/DeePMD-kit-0.12/machine-aws.json
diff --git a/examples/machine/DeePMD-kit-0.12/machine-local.json b/examples/machine/deprecated/DeePMD-kit-0.12/machine-local.json
similarity index 100%
rename from examples/machine/DeePMD-kit-0.12/machine-local.json
rename to examples/machine/deprecated/DeePMD-kit-0.12/machine-local.json
diff --git a/examples/machine/DeePMD-kit-0.12/machine-lsf.json b/examples/machine/deprecated/DeePMD-kit-0.12/machine-lsf.json
similarity index 100%
rename from examples/machine/DeePMD-kit-0.12/machine-lsf.json
rename to examples/machine/deprecated/DeePMD-kit-0.12/machine-lsf.json
diff --git a/examples/machine/DeePMD-kit-0.12/machine-slurm-vasp-multi.json b/examples/machine/deprecated/DeePMD-kit-0.12/machine-slurm-vasp-multi.json
similarity index 100%
rename from examples/machine/DeePMD-kit-0.12/machine-slurm-vasp-multi.json
rename to examples/machine/deprecated/DeePMD-kit-0.12/machine-slurm-vasp-multi.json
diff --git a/examples/machine/DeePMD-kit-0.12/machine-slurm-vasp-multi.yaml b/examples/machine/deprecated/DeePMD-kit-0.12/machine-slurm-vasp-multi.yaml
similarity index 100%
rename from examples/machine/DeePMD-kit-0.12/machine-slurm-vasp-multi.yaml
rename to examples/machine/deprecated/DeePMD-kit-0.12/machine-slurm-vasp-multi.yaml
diff --git a/examples/machine/DeePMD-kit-0.12/machine-slurm-vasp-single.json b/examples/machine/deprecated/DeePMD-kit-0.12/machine-slurm-vasp-single.json
similarity index 100%
rename from examples/machine/DeePMD-kit-0.12/machine-slurm-vasp-single.json
rename to examples/machine/deprecated/DeePMD-kit-0.12/machine-slurm-vasp-single.json
diff --git a/examples/machine/DeePMD-kit-0.12/machine-slurm-vasp-single.yaml b/examples/machine/deprecated/DeePMD-kit-0.12/machine-slurm-vasp-single.yaml
similarity index 100%
rename from examples/machine/DeePMD-kit-0.12/machine-slurm-vasp-single.yaml
rename to examples/machine/deprecated/DeePMD-kit-0.12/machine-slurm-vasp-single.yaml
diff --git a/examples/machine/bk/machine-hnu.json b/examples/machine/deprecated/machine-hnu.json
similarity index 100%
rename from examples/machine/bk/machine-hnu.json
rename to examples/machine/deprecated/machine-hnu.json
diff --git a/examples/machine/bk/machine-tiger-pwscf-della.json b/examples/machine/deprecated/machine-tiger-pwscf-della.json
similarity index 100%
rename from examples/machine/bk/machine-tiger-pwscf-della.json
rename to examples/machine/deprecated/machine-tiger-pwscf-della.json
diff --git a/examples/machine/bk/machine-tiger-vasp-della.json b/examples/machine/deprecated/machine-tiger-vasp-della.json
similarity index 100%
rename from examples/machine/bk/machine-tiger-vasp-della.json
rename to examples/machine/deprecated/machine-tiger-vasp-della.json
diff --git a/examples/machine/bk/machine-tiger.json b/examples/machine/deprecated/machine-tiger.json
similarity index 100%
rename from examples/machine/bk/machine-tiger.json
rename to examples/machine/deprecated/machine-tiger.json
diff --git a/examples/machine/bk/machine-ucloud.json b/examples/machine/deprecated/machine-ucloud.json
similarity index 100%
rename from examples/machine/bk/machine-ucloud.json
rename to examples/machine/deprecated/machine-ucloud.json
diff --git a/examples/run/dp-lammps-cp2k/CH4/param_CH4.json b/examples/run/deprecated/dp0.12-lammps-cp2k/CH4/param_CH4.json
similarity index 100%
rename from examples/run/dp-lammps-cp2k/CH4/param_CH4.json
rename to examples/run/deprecated/dp0.12-lammps-cp2k/CH4/param_CH4.json
diff --git a/examples/run/dp-lammps-cp2k/CH4/param_CH4.yaml b/examples/run/deprecated/dp0.12-lammps-cp2k/CH4/param_CH4.yaml
similarity index 100%
rename from examples/run/dp-lammps-cp2k/CH4/param_CH4.yaml
rename to examples/run/deprecated/dp0.12-lammps-cp2k/CH4/param_CH4.yaml
diff --git a/examples/run/dp-lammps-pwmat/machine-slurm-pwmat-single.json b/examples/run/deprecated/dp0.12-lammps-pwmat/machine-slurm-pwmat-single.json
similarity index 100%
rename from examples/run/dp-lammps-pwmat/machine-slurm-pwmat-single.json
rename to examples/run/deprecated/dp0.12-lammps-pwmat/machine-slurm-pwmat-single.json
diff --git a/examples/run/dp-lammps-pwmat/param_CH4.json b/examples/run/deprecated/dp0.12-lammps-pwmat/param_CH4.json
similarity index 100%
rename from examples/run/dp-lammps-pwmat/param_CH4.json
rename to examples/run/deprecated/dp0.12-lammps-pwmat/param_CH4.json
diff --git a/examples/run/dp-lammps-siesta/dp-lammps-siesta/CH4/param_CH4.json b/examples/run/deprecated/dp0.12-lammps-siesta/dp-lammps-siesta/CH4/param_CH4.json
similarity index 100%
rename from examples/run/dp-lammps-siesta/dp-lammps-siesta/CH4/param_CH4.json
rename to examples/run/deprecated/dp0.12-lammps-siesta/dp-lammps-siesta/CH4/param_CH4.json
diff --git a/examples/run/dp-lammps-siesta/dp-lammps-siesta/CH4/param_CH4.yaml b/examples/run/deprecated/dp0.12-lammps-siesta/dp-lammps-siesta/CH4/param_CH4.yaml
similarity index 100%
rename from examples/run/dp-lammps-siesta/dp-lammps-siesta/CH4/param_CH4.yaml
rename to examples/run/deprecated/dp0.12-lammps-siesta/dp-lammps-siesta/CH4/param_CH4.yaml
diff --git a/examples/run/dp-lammps-vasp/Al/param_al_all_gpu.json b/examples/run/deprecated/dp0.12-lammps-vasp/Al/param_al_all_gpu.json
similarity index 100%
rename from examples/run/dp-lammps-vasp/Al/param_al_all_gpu.json
rename to examples/run/deprecated/dp0.12-lammps-vasp/Al/param_al_all_gpu.json
diff --git a/examples/run/dp-lammps-vasp/Al/param_al_all_gpu.yaml b/examples/run/deprecated/dp0.12-lammps-vasp/Al/param_al_all_gpu.yaml
similarity index 100%
rename from examples/run/dp-lammps-vasp/Al/param_al_all_gpu.yaml
rename to examples/run/deprecated/dp0.12-lammps-vasp/Al/param_al_all_gpu.yaml
diff --git a/examples/run/dp-lammps-vasp/CH4/param_CH4.json b/examples/run/deprecated/dp0.12-lammps-vasp/CH4/param_CH4.json
similarity index 100%
rename from examples/run/dp-lammps-vasp/CH4/param_CH4.json
rename to examples/run/deprecated/dp0.12-lammps-vasp/CH4/param_CH4.json
diff --git a/examples/run/dp-lammps-vasp/CH4/param_CH4.yaml b/examples/run/deprecated/dp0.12-lammps-vasp/CH4/param_CH4.yaml
similarity index 100%
rename from examples/run/dp-lammps-vasp/CH4/param_CH4.yaml
rename to examples/run/deprecated/dp0.12-lammps-vasp/CH4/param_CH4.yaml
diff --git a/examples/run/bk/param-h2oscan-vasp.json b/examples/run/deprecated/param-h2oscan-vasp.json
similarity index 100%
rename from examples/run/bk/param-h2oscan-vasp.json
rename to examples/run/deprecated/param-h2oscan-vasp.json
diff --git a/examples/run/bk/param-mg-vasp-ucloud.json b/examples/run/deprecated/param-mg-vasp-ucloud.json
similarity index 100%
rename from examples/run/bk/param-mg-vasp-ucloud.json
rename to examples/run/deprecated/param-mg-vasp-ucloud.json
diff --git a/examples/run/bk/param-mg-vasp.json b/examples/run/deprecated/param-mg-vasp.json
similarity index 100%
rename from examples/run/bk/param-mg-vasp.json
rename to examples/run/deprecated/param-mg-vasp.json
diff --git a/examples/run/bk/param-pyridine-pwscf.json b/examples/run/deprecated/param-pyridine-pwscf.json
similarity index 100%
rename from examples/run/bk/param-pyridine-pwscf.json
rename to examples/run/deprecated/param-pyridine-pwscf.json
diff --git a/examples/run/dp-lammps-enhance_sampling/lmp/input.lammps b/examples/run/dp-lammps-enhance_sampling/lmp/input.lammps
new file mode 100644
index 000000000..05af2c07e
--- /dev/null
+++ b/examples/run/dp-lammps-enhance_sampling/lmp/input.lammps
@@ -0,0 +1,41 @@
+variable        NSTEPS          equal V_NSTEPS
+variable        TEMP            equal V_TEMP
+variable        PRES            equal V_PRES
+variable        THERMO_FREQ     equal 10
+variable        DUMP            equal 10
+variable        TAU_T           equal 0.100000
+variable        TAU_P           equal 0.500000
+
+
+#Initialization
+units          metal
+dimension      3
+atom_style     atomic
+
+
+read_data      conf.lmp
+mass           1 12.011
+mass           2  1.008
+
+
+#Interatomic potentials - DeepMD
+pair_style     deepmd 
+pair_coeff
+
+
+#MD parameters
+timestep       0.0005 #ps
+velocity       all create ${TEMP} 1815191 mom yes rot yes dist gaussian
+
+#Run MD - equil at 300K
+run_style      verlet #Velocity verlet
+fix            dpgen_plm
+fix            1 all nvt temp ${TEMP} ${TEMP} 0.1 #NH thermostat - 300K with 100 fs frequency
+fix            2 all momentum 1 linear 0 0 0 #Remove total linear momentum of the system at each step
+fix            3 all recenter INIT INIT INIT
+thermo_style   custom step temp pe etotal press #Setting printing
+thermo         ${THERMO_FREQ} #Ouputing thermodynamic properties
+dump           dpgen_dump
+#dump          2 all custom 100 vel.xyz id type vx vy vz
+run            ${NSTEPS} #25 ps
+
diff --git a/examples/run/dp-lammps-enhance_sampling/lmp/input.plumed b/examples/run/dp-lammps-enhance_sampling/lmp/input.plumed
new file mode 100644
index 000000000..3af865be6
--- /dev/null
+++ b/examples/run/dp-lammps-enhance_sampling/lmp/input.plumed
@@ -0,0 +1,20 @@
+UNITS LENGTH=A TIME=0.0005  #Amstroeng, hartree, fs
+#RESTART
+
+ene: ENERGY
+phi: TORSION ATOMS=5,1,2,8
+
+METAD ...
+ LABEL=metad
+ ARG=phi
+ PACE=50
+ HEIGHT=1.0
+ SIGMA=0.1
+ FILE=HILLS
+ BIASFACTOR=20
+ TEMP=V_TEMP
+... METAD
+
+
+PRINT STRIDE=V_STRIDE FILE=COLVAR ARG=phi,metad.*,ene
+FLUSH STRIDE=V_STRIDE
diff --git a/examples/run/dp-lammps-enhance_sampling/param.json b/examples/run/dp-lammps-enhance_sampling/param.json
new file mode 100644
index 000000000..72c1a3035
--- /dev/null
+++ b/examples/run/dp-lammps-enhance_sampling/param.json
@@ -0,0 +1,127 @@
+{
+  "type_map": ["C", "H"],
+  "mass_map": [12.0, 1.0],
+
+  "_comment": "initial data set for Training and the number of frames in each training  batch",
+  "init_data_prefix": "someplace/tutorial-dpgen-enhance",
+  "init_data_sys":   [
+    "raw_file"
+  ],
+  "init_batch_size": [
+    4
+  ],
+
+  "_comment": "configurations for starting MD in Exploration and batch sizes when traning snapshots derived from these configs (if they were selected)",
+  "sys_configs_prefix": "someplace/tutorial-dpgen-enhance",
+  "sys_configs":    [
+    [
+     "configs/POSCAR_[0-9]"
+    ],
+    [
+     "configs/POSCAR_0"
+    ]
+  ],
+
+  "_comment": " 00.train ",
+  "numb_models":            4,
+  "training_init_model":    true,
+  "training_reuse_iter":    1,
+  "training_reuse_old_ratio": 0.2,
+  "training_reuse_stop_batch": 100000,
+  "training_reuse_start_lr":      0.0001,
+  "training_reuse_start_pref_e":  0.1,
+  "training_reuse_start_pref_f":  200,
+  "default_training_param": {
+    "model": {
+      "type_map":           ["C","H"],
+      "descriptor": {
+        "type":             "se_a",
+        "sel":              [2,6],
+        "rcut_smth":         0.5,
+        "rcut":              5.0,
+        "neuron":           [20,40,80],
+        "resnet_dt":        false,
+        "axis_neuron":      6,
+        "seed":             0
+      },
+      "fitting_net": {
+        "neuron":           [120,120,120],
+        "resnet_dt":        true,
+        "coord_norm":       true,
+        "type_fitting_net": false,
+        "seed":             0
+      }
+    },
+      "loss": {
+        "start_pref_e":      0.02,
+        "limit_pref_e":      1,
+        "start_pref_f":      1000,
+        "limit_pref_f":      1,
+        "start_pref_v":      0,
+        "limit_pref_v":      0
+    },
+      "learning_rate": {
+        "type":              "exp",
+        "start_lr":          0.001,
+        "decay_steps":       500,
+        "decay_rate":        0.95
+    },
+      "training": {
+        "systems":           [],
+        "set_prefix":        "set",
+        "stop_batch":        200000,
+        "batch_size":        1,
+        "seed":              1,
+        "_comment":          "frequencies counted in batch",
+        "disp_file":         "lcurve.out",
+        "disp_freq":         100,
+        "numb_test":         10,
+        "save_freq":         1000,
+        "save_ckpt":         "model.ckpt",
+        "load_ckpt":         "model.ckpt",
+        "disp_training":     true,
+        "time_training":     true,
+        "profiling":         false,
+        "profiling_file":    "timeline.json"
+    }
+  },
+
+  "_comment": " 01.model_devi ",
+  "model_devi_dt": 0.0005,
+  "model_devi_skip": 0,
+  "model_devi_f_trust_lo":  0.08,
+  "model_devi_f_trust_hi":  0.25,
+  "model_devi_clean_traj":  false,
+  "model_devi_plumed"    :    true,
+  "model_devi_jobs":  [
+        {   "sys_idx": [0],"traj_freq": 10,"_idx": "00",
+            "template":{ "lmp": "lmp/input.lammps", "plm": "lmp/input.plumed" },
+            "rev_mat":{ "lmp": {"V_NSTEPS": [20000], "V_TEMP": [300], "V_PRES": [1]},
+                        "plm": {"V_TEMP":  [300], "V_STRIDE": [10]}
+                      }
+        },
+        {   "sys_idx": [0],"traj_freq": 10,"_idx": "01",
+            "template":{ "lmp": "lmp/input.lammps", "plm": "lmp/input.plumed" },
+            "rev_mat":{ "lmp": {"V_NSTEPS": [50000], "V_TEMP": [300], "V_PRES": [1]},
+                        "plm": {"V_TEMP":  [300], "V_STRIDE": [10]}
+                      }
+        },
+        {   "sys_idx": [1],"traj_freq": 10,"_idx": "01",
+            "template":{ "lmp": "lmp/input.lammps", "plm": "lmp/input.plumed" },
+            "rev_mat":{ "lmp": {"V_NSTEPS": [300000], "V_TEMP": [300], "V_PRES": [1]},
+                        "plm": {"V_TEMP":  [300], "V_STRIDE": [10]}
+                      }
+        }
+  ],
+
+  "_comment": " 02.fp ",
+  "fp_style":         "vasp",
+  "shuffle_poscar":   false,
+  "fp_task_max":      150,
+  "_comment":         "the maximum number of stcs to calc.",
+  "fp_task_min":      5,
+  "fp_pp_path":       "./",
+  "fp_pp_files":      ["POTCAR_C", "POTCAR_H"],
+  "fp_incar" :        "INCAR",
+  "_comment":         " that's all "
+}
diff --git a/examples/run/dp1.x-gromacs-gaussian/param.json b/examples/run/dp1.x-gromacs-gaussian/param.json
new file mode 100644
index 000000000..0d6b0c499
--- /dev/null
+++ b/examples/run/dp1.x-gromacs-gaussian/param.json
@@ -0,0 +1,179 @@
+{
+  "type_map": [
+    "H",
+    "C",
+    "N",
+    "O",
+    "Cl"
+  ],
+  "mass_map": [
+    2,
+    12,
+    14,
+    16,
+    35
+  ],
+  "init_data_prefix": "somplace/tyk2-dpgen",
+  "init_data_sys": ["init_data", "mdtraj_data"],
+  "init_multi_systems": true,
+  "sys_configs_prefix": "somplace/tyk2-dpgen",
+  "sys_configs": [
+    ["model_devi/lig_ejm_31"],
+    ["model_devi/lig_ejm_42"],
+    ["model_devi/lig_ejm_43"],
+    ["model_devi/lig_ejm_44"],
+    ["model_devi/lig_ejm_45"],
+    ["model_devi/lig_ejm_46"],
+    ["model_devi/lig_ejm_47"],
+    ["model_devi/lig_ejm_48"],
+    ["model_devi/lig_ejm_49"],
+    ["model_devi/lig_ejm_50"],
+    ["model_devi/lig_ejm_54"],
+    ["model_devi/lig_ejm_55"],
+    ["model_devi/lig_jmc_27"],
+    ["model_devi/lig_jmc_28"],
+    ["model_devi/lig_jmc_30"]
+  ],
+  "sys_format": "gromacs/gro",
+  "numb_models": 4,
+  "training_reuse_iter": 1,
+  "training_reuse_old_ratio": 0.3,
+  "training_reuse_start_lr": 0.0001,
+  "training_reuse_decay_steps": 500,
+  "training_reuse_stop_batch": 200000,
+  "training_reuse_start_pref_e": 1,
+  "training_reuse_start_pref_f": 100,
+  "train_param": "input.json",
+  "default_training_param": {
+    "model": {
+      "type_map": [
+        "H",
+        "C",
+        "N",
+        "O",
+        "Cl"
+      ],
+      "descriptor": {
+        "type": "se_a",
+        "sel": [
+          40,
+          48,
+          48,
+          48,
+          48
+        ],
+        "rcut_smth": 0.50,
+        "rcut": 6.00,
+        "neuron": [
+          25,
+          50,
+          100
+        ],
+        "resnet_dt": false,
+        "axis_neuron": 16,
+        "type_one_side": true
+      },
+      "fitting_net": {
+        "neuron": [
+          60,
+          60,
+          60
+        ],
+        "resnet_dt": true
+      }
+    },
+    "learning_rate": {
+      "type": "exp",
+      "start_lr": 0.001,
+      "decay_steps": 2000,
+      "decay_rate": 0.95
+    },
+    "loss": {
+      "start_pref_e": 0.02,
+      "limit_pref_e": 8,
+      "start_pref_f": 1000,
+      "limit_pref_f": 1,
+      "start_pref_v": 0,
+      "limit_pref_v": 0,
+      "start_pref_pf": 0,
+      "limit_pref_pf": 0
+    },
+    "training": {
+      "set_prefix": "set",
+      "stop_batch": 1000000,
+      "disp_file": "lcurve.out",
+      "disp_freq": 1000,
+      "numb_test": 1,
+      "save_freq": 1000,
+      "save_ckpt": "model.ckpt",
+      "load_ckpt": "model.ckpt",
+      "disp_training": true,
+      "time_training": true,
+      "profiling": false,
+      "profiling_file": "timeline.json"
+    }
+  },
+  "model_devi_engine": "gromacs",
+  "gromacs_settings": {
+    "mdp_filename": "md.mdp",
+    "topol_filename": "processed.top",
+    "conf_filename": "npt.gro",
+    "index_filename": "index.raw",
+    "ref_filename": "em.tpr",
+    "model_devi_script": "model_devi.py",
+    "traj_filename": "deepmd_traj.gro"
+  },
+  "model_devi_dt": 0.001,
+  "model_devi_f_trust_lo": 0.20,
+  "model_devi_f_trust_hi": 0.40,
+  "model_devi_e_trust_lo": 1e10,
+  "model_devi_e_trust_hi": 1e10,
+  "model_devi_clean_traj": false,
+  "model_devi_skip": 0,
+  "model_devi_nopbc": true,
+  "model_devi_activation_func": [
+    "tanh",
+    "tanh",
+    "gelu",
+    "gelu"
+  ],
+  "model_devi_jobs": [
+    {
+      "_idx": 0,
+      "ensemble": "nvt",
+      "nsteps": 5000,
+      "press": [],
+      "sys_idx": [
+        0,
+        1,
+        2,
+        3,
+        4,
+        5,
+        6,
+        7,
+        8,
+        9,
+        10,
+        11,
+        12,
+        13,
+        14
+      ],
+      "temps": [],
+      "trj_freq": 10,
+      "_comment": "trj_freq should be consistent with nstxout in mdp"
+    }
+  ],
+  "fp_style": "gaussian",
+  "shuffle_poscar": false,
+  "fp_task_max": 20,
+  "fp_task_min": 1,
+  "fp_pp_path": "./",
+  "fp_pp_files": [],
+  "fp_params": {
+    "keywords": "force m062x/6-31g(d) nosymm",
+    "nproc": 16,
+    "multiplicity": "auto"
+  }
+}
diff --git a/examples/run/dp1.x-lammps-ABACUS-pw/methane/machine.json b/examples/run/dp1.x-lammps-ABACUS-pw/methane/machine.json
new file mode 100644
index 000000000..292d05e3b
--- /dev/null
+++ b/examples/run/dp1.x-lammps-ABACUS-pw/methane/machine.json
@@ -0,0 +1,88 @@
+{
+	"train":[
+	{
+	"machine":{
+		"machine_type": "slurm",
+		"host_name": "localhost",
+		"port": 22,
+		"username": "",
+		"work_path": "/home/mhchen_pkuhpc/mhchen_cls/lustre2/5_liurenxi/5_ABACUS_dpgen_interface/5_dpgen_examples/dpgen-example/run_abacus"
+		},
+
+	"resources":{
+		"numb_node": 1,
+		"numb_gpu": 1,
+		"task_per_node": 1,
+		"partition": "",
+		"exclude_list": [],
+		"mem_limit": 0,
+		"source_list": ["/home/mhchen_pkuhpc/mhchen_cls/lustre2/5_liurenxi/5_ABACUS_dpgen_interface/env.sh"],
+		"module_list": [],
+		"time_limit": "23:0:0",
+		"account":"",
+		"qos": ""	
+	},
+	"python_path": "/home/mhchen_pkuhpc/mhchen_cls/lustre2/5_liurenxi/5_dpgen_interface/4_deepmd-kit/dpmd_install/bin/python"
+	}
+	],
+"model_devi": [
+	{
+		"machine": {	
+			"machine_type": "slurm",
+			"hostname": "localhost",
+			"port": 22,
+			"username": "",
+			"work_path": "/home/mhchen_pkuhpc/mhchen_cls/lustre2/5_liurenxi/5_ABACUS_dpgen_interface/5_dpgen_examples/dpgen-example/run_abacus"	
+		},
+		"resources": {	
+			"num_node": 1,
+			"num_gpu": 0,
+			"task_per_node": 2,
+			"partition": "cn-large",
+			"exclude_list": [],
+			"mem_limit": 0,
+			"source_list": ["/home/mhchen_pkuhpc/mhchen_cls/lustre2/5_liurenxi/5_ABACUS_dpgen_interface/env.sh"],
+			"module_list": [],
+			"time_limit": "14:00:00",
+			"account": "",
+			"qos": "",
+			"allow_failure":true
+		},
+		"command": "mpirun -n 2 lmp",
+		"group_size": 6
+	}
+],
+"fp": [
+	{
+		"machine":{
+			"machine_type": "slurm",
+			"hostname": "localhost",
+			"port": 22,
+			"username": "",
+			"work_path": "/home/mhchen_pkuhpc/mhchen_cls/lustre2/5_liurenxi/5_ABACUS_dpgen_interface/5_dpgen_examples/dpgen-example/run_abacus"
+		},
+		"resources": {
+			"cvasp": false,
+			"numb_node": 1,
+			"partition": "cn-large",
+			"task_per_node": 4,
+
+			"numb_gpu": 0,
+			"exclude_list": [],
+			"with_mpi": false,
+			"mem_limit": 0,
+			"source_list":[
+				"/home/mhchen_pkuhpc/mhchen_cls/lustre2/5_liurenxi/5_ABACUS_dpgen_interface/env.sh"
+			],
+			"module_list":[],
+			"time_limit": "48:0:0",
+			"account": "",
+			"qos": "",
+			"_comment": "that's all"
+		},
+		"command": "mpirun -np 4 ABACUS.mpi.2.1.0",
+		"group_size": 150
+	}
+
+]
+}
diff --git a/examples/run/dp1.x-lammps-ABACUS-pw/methane/param.json b/examples/run/dp1.x-lammps-ABACUS-pw/methane/param.json
new file mode 100644
index 000000000..916a0c9fb
--- /dev/null
+++ b/examples/run/dp1.x-lammps-ABACUS-pw/methane/param.json
@@ -0,0 +1,147 @@
+{
+  "type_map": ["H", "C"],
+  "mass_map": [1.0, 12.0],
+
+  "_comment": "initial data set for Training and the number of frames in each training  batch",
+  "init_data_prefix": "/home/mhchen_pkuhpc/mhchen_cls/lustre2/5_liurenxi/5_ABACUS_dpgen_interface/5_dpgen_examples/dpgen-example/run_abacus/",
+  "init_data_sys":   [
+    "abacus_init_data"
+  ],
+  "init_batch_size": [
+    8
+  ],
+
+  "_comment": "configurations for starting MD in Exploration and batch sizes when traning snapshots derived from these configs (if they were selected)",
+  "sys_configs_prefix": "/home/mhchen_pkuhpc/mhchen_cls/lustre2/5_liurenxi/5_ABACUS_dpgen_interface/5_dpgen_examples/dpgen-example/run",
+  "sys_configs":    [
+    [
+      "CH4.POSCAR.01x01x01/01.scale_pert/sys-0004-0001/scale-1.000/000000/POSCAR",
+      "CH4.POSCAR.01x01x01/01.scale_pert/sys-0004-0001/scale-1.000/000001/POSCAR",
+      "CH4.POSCAR.01x01x01/01.scale_pert/sys-0004-0001/scale-1.000/00000[2-9]/POSCAR"  
+    ],
+    [
+      "CH4.POSCAR.01x01x01/01.scale_pert/sys-0004-0001/scale-1.000/00001*/POSCAR"
+    ]
+  ],
+  "sys_batch_size": [
+    8,
+    8
+  ],
+
+  "_comment": " 00.train ",
+  "numb_models":            4,
+
+  "default_training_param": {
+    "model": {
+      "type_map":           ["H","C"],
+      "descriptor": {        
+        "type":             "se_a",
+        "sel":              [16,4],
+        "rcut_smth":        0.5,
+        "rcut":             5.0,
+        "neuron":           [10,20,40],
+        "resnet_dt":        false,
+        "axis_neuron":      12,
+        "seed":             0
+      },
+      "fitting_net": {
+        "neuron":           [120,120,120],
+        "resnet_dt":        true,
+        "coord_norm": true,
+        "type_fitting_net": false,
+        "seed": 0
+      }
+    },
+      "loss": {
+        "start_pref_e":      0.02,
+        "limit_pref_e":      2,
+        "start_pref_f":      1000,
+        "limit_pref_f":      1,
+        "start_pref_v":      0,
+        "limit_pref_v":      0
+    },
+      "learning_rate": {
+        "type":              "exp",
+        "start_lr":          0.001,
+        "decay_steps":       180,
+        "decay_rate":        0.95
+    },
+      "training": {
+        "systems":           [],
+        "set_prefix":        "set",
+        "stop_batch":        36000,
+        "batch_size":        1,
+        "seed": 1,
+        "_comment":          "frequencies counted in batch",
+        "disp_file":         "lcurve.out",
+        "disp_freq":         1000,
+        "numb_test":         4,
+        "save_freq":         1000,
+        "save_ckpt":         "model.ckpt",
+        "load_ckpt":         "model.ckpt",
+        "disp_training":     true,
+        "time_training":     true,
+        "profiling":         false,
+        "profiling_file":    "timeline.json"
+    }
+  },
+
+  "_comment": " 01.model_devi ",
+  "model_devi_dt": 0.002,
+  "model_devi_skip": 0,
+  "model_devi_f_trust_lo":  0.05,
+  "model_devi_f_trust_hi":  0.15,
+  "model_devi_clean_traj":  false,
+  "model_devi_jobs": [
+    {
+      "sys_idx": [
+        0
+      ],
+      "temps": [
+        50
+      ],
+      "press": [
+        1
+      ],
+      "trj_freq": 10,
+      "nsteps":   1000,
+      "ensemble": "nvt",
+      "_idx":     "00"
+    },
+    {
+      "sys_idx": [
+        1
+      ],
+      "temps": [
+        50
+      ],
+      "press": [
+        1
+      ],
+      "trj_freq": 10,
+      "nsteps":   3000,
+      "ensemble": "nvt",
+      "_idx":     "01"
+    }
+  ],
+
+  "_comment": " 02.fp ",
+  "fp_style":             "abacus/scf",
+  "shuffle_poscar":       false,
+  "fp_task_max":          30,
+  "fp_task_min":          8,
+  "fp_pp_path":           "/home/mhchen_pkuhpc/mhchen_cls/lustre2/5_liurenxi/5_ABACUS_dpgen_interface/SG15_ONCV_v1.0_upf",
+  "fp_pp_files":          [ "H_ONCV_PBE-1.0.upf","C_ONCV_PBE-1.0.upf"],
+  "user_fp_params":{
+    "ntype": 2,
+    "ecutwfc": 80,
+	"mixing_type": "pulay",
+    "mixing_beta": 0.4,
+    "symmetry": 1,
+    "nbands": 5,
+    "nspin": 1,
+    "ks_solver": "cg",
+    "smearing": "fixed",
+    "sigma": 0.001
+	}
+}
diff --git a/examples/run/dp1.x-lammps-cp2k/methane/param-ch4.json b/examples/run/dp1.x-lammps-cp2k/methane/param-ch4.json
new file mode 100644
index 000000000..273854d93
--- /dev/null
+++ b/examples/run/dp1.x-lammps-cp2k/methane/param-ch4.json
@@ -0,0 +1,137 @@
+{
+    "type_map": [
+        "H", 
+        "C"
+    ], 
+    "mass_map": [
+        1, 
+        12
+    ], 
+    "init_data_prefix": "/data/ybzhuang/methane-dpgen/dpgen-tutorial-2020-08-23/dpgen-tutorial-mathane/data", 
+    "init_data_sys": [
+        "deepmd"
+    ], 
+    "init_batch_size": [
+        8
+    ], 
+    "sys_configs": [
+        ["/data/ybzhuang/methane-dpgen/dpgen-tutorial-2020-08-23/dpgen-tutorial-mathane/data/CH4.POSCAR.01x01x01/01.scale_pert/sys-0004-0001/scale-1.000/00000*/POSCAR"],
+        ["/data/ybzhuang/methane-dpgen/dpgen-tutorial-2020-08-23/dpgen-tutorial-mathane/data/CH4.POSCAR.01x01x01/01.scale_pert/sys-0004-0001/scale-1.000/00000*/POSCAR"]
+    ], 
+    "sys_batch_size": [
+        8, 
+        8, 
+        8, 
+        8
+    ], 
+    "_comment": " that's all ", 
+    "numb_models": 4, 
+    "train_param": "input.json", 
+    "default_training_param": {
+        "model": {
+        "descriptor": {
+        "type": "se_a",
+        "sel": [
+            16, 
+            4
+        ], 
+        "rcut_smth": 0.5, 
+        "rcut": 5.0,
+        "_comment": "modify according your system", 
+        "neuron": [
+            10, 
+            20, 
+            40
+        ], 
+        "resnet_dt": false, 
+        "axis_neuron": 12,
+        "seed": 1
+        },
+        "fitting_net": {
+        "n_neuron": [
+            120, 
+            120, 
+            120
+        ], 
+        "resnet_dt": true, 
+        "seed": 1
+        }},
+        "learning_rate": {
+        "type": "exp",
+        "start_lr": 0.001, 
+        "decay_steps": 100,
+        "_comment": "nope", 
+        "decay_rate": 0.95
+        },
+        "loss": {
+        "start_pref_e": 0.02, 
+        "limit_pref_e": 2, 
+        "start_pref_f": 1000, 
+        "limit_pref_f": 1, 
+        "start_pref_v": 0.0, 
+        "limit_pref_v": 0.0
+        },
+        "training": {
+        "systems": [ ], 
+        "set_prefix": "set", 
+        "stop_batch": 2000, 
+        "batch_size": 1, 
+        "seed": 1,
+        "disp_file": "lcurve.out", 
+        "disp_freq": 1000, 
+        "numb_test": 4, 
+        "save_freq": 1000, 
+        "save_ckpt": "model.ckpt", 
+        "load_ckpt": "model.ckpt", 
+        "disp_training": true, 
+        "time_training": true, 
+        "profiling": false, 
+        "profiling_file": "timeline.json"
+        }
+    }, 
+    "model_devi_dt": 0.002, 
+    "model_devi_skip": 0, 
+    "model_devi_f_trust_lo": 0.05, 
+    "model_devi_f_trust_hi": 0.15, 
+    "model_devi_clean_traj": true, 
+    "model_devi_jobs": [
+        {
+            "sys_idx": [
+                0
+            ], 
+            "temps": [
+                100
+            ], 
+            "press": [
+                1
+            ], 
+            "trj_freq": 10, 
+            "nsteps": 300, 
+            "ensemble": "nvt", 
+            "_idx": "00"
+        }, 
+        {
+            "sys_idx": [
+                1
+            ], 
+            "temps": [
+                100
+            ], 
+            "press": [
+                1
+            ], 
+            "trj_freq": 10, 
+            "nsteps": 3000, 
+            "ensemble": "nvt", 
+            "_idx": "01"
+        }
+
+    ], 
+    "fp_style": "cp2k", 
+    "shuffle_poscar": false, 
+    "fp_task_max": 20, 
+    "fp_task_min": 5, 
+    "fp_pp_path": ".", 
+    "fp_pp_files": [], 
+    "external_input_path": "/data/ybzhuang/methane-dpgen/dpgen-tutorial-2020-08-23/dpgen-tutorial-mathane/cp2k_dpgen/template.inp"
+}
diff --git a/examples/run/dp1.x-lammps-cp2k/methane/template.inp b/examples/run/dp1.x-lammps-cp2k/methane/template.inp
new file mode 100755
index 000000000..d89b3aee2
--- /dev/null
+++ b/examples/run/dp1.x-lammps-cp2k/methane/template.inp
@@ -0,0 +1,83 @@
+#Basis setting
+@SET SCALE_FACTOR 1.000
+@SET NREPA 1
+@SET NREPB 1
+@SET NREPC 1
+@SET CELL_A 10
+@SET CELL_B 10
+@SET CELL_C 10
+@SET ANGLE_A 90.0
+@SET ANGLE_B 90.0
+@SET ANGLE_C 90.0
+@SET COORDFILE coord.xyz
+@SET CUTOFF 400
+@SET JOBNAME DPGEN
+
+
+&FORCE_EVAL
+  METHOD QS
+  STRESS_TENSOR ANALYTICAL
+  &PRINT
+    &FORCES ON
+    &END FORCES  
+    &STRESS_TENSOR ON
+    &END STRESS_TENSOR
+  &END PRINT
+
+  &DFT
+    BASIS_SET_FILE_NAME BASIS_MOLOPT
+    POTENTIAL_FILE_NAME GTH_POTENTIALS
+      &MGRID
+      	CUTOFF ${CUTOFF} 
+        REL_CUTOFF 60
+      &END MGRID
+      &QS
+      	EPS_DEFAULT 1.0E-13
+      &END QS
+      &SCF
+        SCF_GUESS RESTART         
+      	EPS_SCF 3.0E-7
+      	MAX_SCF 50
+      	&OUTER_SCF	
+          EPS_SCF 3.0E-7
+          MAX_SCF 15 
+      	&END OUTER_SCF
+     	&OT  
+          MINIMIZER  DIIS
+          PRECONDITIONER FULL_SINGLE_INVERSE
+        &END OT
+      &END SCF
+      &XC
+########## This part is PBE ##########    	
+    	&XC_FUNCTIONAL PBE
+    	&END XC_FUNCTIONAL
+########## This part is PBE ##########
+      &END XC
+########## This part controls the print information ##########
+  &END DFT
+  &SUBSYS 
+    &CELL
+      ABC [angstrom]   ${CELL_A}*${SCALE_FACTOR} ${CELL_B}*${SCALE_FACTOR} ${CELL_C}*${SCALE_FACTOR} 
+      ALPHA_BETA_GAMMA ${ANGLE_A} ${ANGLE_B} ${ANGLE_C}
+      MULTIPLE_UNIT_CELL ${NREPA} ${NREPB} ${NREPC}
+    &END CELL
+    &TOPOLOGY
+      MULTIPLE_UNIT_CELL ${NREPA} ${NREPB} ${NREPC}
+    &END TOPOLOGY
+    &COORD
+      @include ${COORDFILE}
+    &END COORD
+    &KIND H
+      BASIS_SET DZVP-MOLOPT-SR-GTH
+      POTENTIAL GTH-PBE-q1
+    &END KIND
+    &KIND C
+      BASIS_SET DZVP-MOLOPT-SR-GTH
+      POTENTIAL GTH-PBE-q4
+    &END KIND
+  &END SUBSYS
+&END FORCE_EVAL
+
+&GLOBAL
+  PROJECT ${JOBNAME}
+&END GLOBAL
diff --git a/examples/run/dp-lammps-vasp-et/param_elet.json b/examples/run/dp1.x-lammps-vasp-et/param_elet.json
similarity index 97%
rename from examples/run/dp-lammps-vasp-et/param_elet.json
rename to examples/run/dp1.x-lammps-vasp-et/param_elet.json
index b0f08c7cd..a9431a557 100644
--- a/examples/run/dp-lammps-vasp-et/param_elet.json
+++ b/examples/run/dp1.x-lammps-vasp-et/param_elet.json
@@ -9,12 +9,10 @@
 	"al.fcc.01x01x01/02.md/sys-0004/deepmd",
 	"mg.fcc.01x01x01/02.md/sys-0004/deepmd"
     ],
-    "init_batch_size":	[1,1],
     "sys_configs":	[
 	["/home/wanghan/study/deep.md/data/almgop.20/init/al.fcc.02x02x02/01.scale_pert/sys-0032/scale-1.000/00000[0-4]/POSCAR"],
 	["/home/wanghan/study/deep.md/data/almgop.20/init/mg.fcc.02x02x02/01.scale_pert/sys-0032/scale-1.000/00000[0-4]/POSCAR"]
     ],
-    "sys_batch_size":	[1,1],
 
     "_comment":		" 00.train ",
     "numb_models":	4,
diff --git a/examples/run/dp-lammps-vasp/Al/param_al_all_gpu-deepmd-kit-1.1.0.json b/examples/run/dp1.x-lammps-vasp/Al/param_al_all_gpu-deepmd-kit-1.1.0.json
similarity index 99%
rename from examples/run/dp-lammps-vasp/Al/param_al_all_gpu-deepmd-kit-1.1.0.json
rename to examples/run/dp1.x-lammps-vasp/Al/param_al_all_gpu-deepmd-kit-1.1.0.json
index cfe0b855d..465897055 100644
--- a/examples/run/dp-lammps-vasp/Al/param_al_all_gpu-deepmd-kit-1.1.0.json
+++ b/examples/run/dp1.x-lammps-vasp/Al/param_al_all_gpu-deepmd-kit-1.1.0.json
@@ -9,11 +9,6 @@
     "al.hcp.02x02x02/02.md/sys-0016/deepmd",
     "al.bcc.02x02x02/02.md/sys-0016/deepmd"
 			],
-    "init_batch_size":	[
-    1,
-    2,
-    2
-    ],
     "sys_configs":	[
 
     ["/data1/yfb222333/2_dpgen_gpu_multi/init/al.fcc.02x02x02/01.scale_pert/sys-0032/scale-1.000/00000[0-4]/POSCAR"],
diff --git a/examples/run/dp-lammps-vasp/CH4/INCAR_methane b/examples/run/dp1.x-lammps-vasp/CH4/INCAR_methane
similarity index 100%
rename from examples/run/dp-lammps-vasp/CH4/INCAR_methane
rename to examples/run/dp1.x-lammps-vasp/CH4/INCAR_methane
diff --git a/examples/run/dp-lammps-vasp/CH4/POT_C b/examples/run/dp1.x-lammps-vasp/CH4/POT_C
similarity index 100%
rename from examples/run/dp-lammps-vasp/CH4/POT_C
rename to examples/run/dp1.x-lammps-vasp/CH4/POT_C
diff --git a/examples/run/dp-lammps-vasp/CH4/POT_H b/examples/run/dp1.x-lammps-vasp/CH4/POT_H
similarity index 100%
rename from examples/run/dp-lammps-vasp/CH4/POT_H
rename to examples/run/dp1.x-lammps-vasp/CH4/POT_H
diff --git a/examples/run/dp-lammps-vasp/CH4/param_CH4_deepmd-kit-1.1.0.json b/examples/run/dp1.x-lammps-vasp/CH4/param_CH4_deepmd-kit-1.1.0.json
similarity index 98%
rename from examples/run/dp-lammps-vasp/CH4/param_CH4_deepmd-kit-1.1.0.json
rename to examples/run/dp1.x-lammps-vasp/CH4/param_CH4_deepmd-kit-1.1.0.json
index b2bba7be7..b80946710 100644
--- a/examples/run/dp-lammps-vasp/CH4/param_CH4_deepmd-kit-1.1.0.json
+++ b/examples/run/dp1.x-lammps-vasp/CH4/param_CH4_deepmd-kit-1.1.0.json
@@ -131,8 +131,8 @@
     "fp_task_min": 5,
     "fp_pp_path": "/data1/yfb222333/2_dpgen_gpu_multi",
     "fp_pp_files": [
-        "H/POTCAR",
-        "C/POTCAR"
+        "POTCAR_H",
+        "POTCAR_C"
     ],
     "fp_incar": "/data1/yfb222333/2_dpgen_gpu_multi/INCAR_methane"
 }
diff --git a/examples/run/dp_lammps_gaussian/dodecane/dodecane.json b/examples/run/dp1.x_lammps_gaussian/dodecane/dodecane.json
similarity index 97%
rename from examples/run/dp_lammps_gaussian/dodecane/dodecane.json
rename to examples/run/dp1.x_lammps_gaussian/dodecane/dodecane.json
index 12b15f7b7..c2147f4ca 100644
--- a/examples/run/dp_lammps_gaussian/dodecane/dodecane.json
+++ b/examples/run/dp1.x_lammps_gaussian/dodecane/dodecane.json
@@ -4,11 +4,9 @@
     "init_data_prefix":	"/home/jzzeng/0719dodecane/gen/",
     "init_data_sys":	["init_data"],
 	  "init_multi_systems": true,
-    "init_batch_size":	["auto"],
     "sys_configs":	[
 	    ["/home/jzzeng/0719dodecane/gen/data.dodecane.atomic"]
     ],
-    "sys_batch_size":	["auto"],
 	  "sys_format":"lammps/lmp",
     "numb_models":	4,
     "train_param":	"input.json",
diff --git a/setup.py b/setup.py
index 1016662a9..f86886544 100755
--- a/setup.py
+++ b/setup.py
@@ -17,7 +17,7 @@
 with open(path.join('dpgen', '_date.py'), 'w') as fp :
     fp.write('date = \'%s\'' % today)
 
-install_requires=['numpy>=1.14.3', 'dpdata>=0.1.14', 'pymatgen>=2019.1.13', 'ase', 'monty>2.0.0', 'paramiko', 'custodian']
+install_requires=['numpy>=1.14.3', 'dpdata>=0.1.14', 'pymatgen>=2019.1.13', 'ase', 'monty>2.0.0', 'paramiko', 'custodian','GromacsWrapper>=0.8.0', 'dpdispatcher>=0.3.11']
 
 setuptools.setup(
     name=NAME,
diff --git a/tests/generator/context.py b/tests/generator/context.py
index 3183e9440..c79920396 100644
--- a/tests/generator/context.py
+++ b/tests/generator/context.py
@@ -21,6 +21,8 @@
 machine_file_v1 = 'machine-local-v1.json'
 param_diy_file = 'param-mg-vasp-diy.json'
 param_pwmat_file = 'param-pyridine-pwmat.json'
+param_abacus_file = 'param-pyridine-abacus.json'
+param_abacus_post_file = 'param-methane-abacus.json'
 
 def my_file_cmp(test, f0, f1):
     with open(f0) as fp0 :
diff --git a/tests/generator/gromacs/model_devi_case/em.tpr b/tests/generator/gromacs/model_devi_case/em.tpr
new file mode 100644
index 000000000..3e74f8391
Binary files /dev/null and b/tests/generator/gromacs/model_devi_case/em.tpr differ
diff --git a/tests/generator/gromacs/model_devi_case/index.raw b/tests/generator/gromacs/model_devi_case/index.raw
new file mode 100644
index 000000000..7c119b199
--- /dev/null
+++ b/tests/generator/gromacs/model_devi_case/index.raw
@@ -0,0 +1 @@
+0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31
\ No newline at end of file
diff --git a/tests/generator/gromacs/model_devi_case/input.json b/tests/generator/gromacs/model_devi_case/input.json
new file mode 100644
index 000000000..99449ec0d
--- /dev/null
+++ b/tests/generator/gromacs/model_devi_case/input.json
@@ -0,0 +1,7 @@
+{
+    "graph_file": "/data1/anguse/yuzhi/fep/20210520_gromacs_dpgen/iter.000000/00.train/graph.000.pb",
+    "box_file": "/data1/anguse/yingze/fep/deepmd/input/box.raw",
+    "type_file": "/data1/anguse/yuzhi/fep/DP_FF/tyk2/init_data/lig_ejm_31/type.raw",
+    "index_file": "index.raw",
+    "lambda": 1.0
+}
\ No newline at end of file
diff --git a/tests/generator/gromacs/model_devi_case/md.mdp b/tests/generator/gromacs/model_devi_case/md.mdp
new file mode 100644
index 000000000..412918012
--- /dev/null
+++ b/tests/generator/gromacs/model_devi_case/md.mdp
@@ -0,0 +1,56 @@
+; TI/FEP mdp template for solution
+; Note: this is for Gromacs 2016 and later
+integrator = sd
+ld-seed = -1
+bd-fric = 0
+dt = 0.001
+nsteps = 25
+nstcomm = 5
+
+nstxout = 5
+nstvout = 0
+nstfout = 0
+nstlog = 5
+nstenergy = 5
+nstxout-compressed = 0
+
+tcoupl = no
+nsttcouple = 10
+tc_grps = System
+tau_t = 0.2
+ref_t = 298
+
+constraints = all-bonds
+constraint_algorithm = lincs
+lincs_order = 4
+lincs_warnangle = 30
+
+comm-mode = Linear
+
+cutoff-scheme = verlet
+nstlist = 80
+ns_type = grid
+pbc = xyz
+rlist = 0.8
+
+coulombtype = pme
+coulomb-modifier = none
+rcoulomb = 1.2
+fourierspacing = 0.1
+pme_order = 4
+ewald_rtol = 1e-05
+
+vdwtype = cut-off
+vdw-modifier = none
+rvdw = 1.2
+DispCorr = AllEnerPres
+
+pcoupl = Parrinello-Rahman
+pcoupltype = isotropic
+tau_p = 5.0
+compressibility = 4.5e-05
+ref_p = 1.0
+refcoord-scaling = com
+
+gen-vel = no
+continuation = yes
diff --git a/tests/generator/gromacs/model_devi_case/model_devi.py b/tests/generator/gromacs/model_devi_case/model_devi.py
new file mode 100755
index 000000000..0c7e245cf
--- /dev/null
+++ b/tests/generator/gromacs/model_devi_case/model_devi.py
@@ -0,0 +1,51 @@
+#!/data1/anguse/zijian/deepmd-kit-devel/virtual_tf_2/bin/python
+import deepmd.DeepPot as DP
+import dpdata
+import numpy as np
+import os, sys
+import json
+def calc_model_devi_f(fs):
+    '''
+        fs : numpy.ndarray, size of `n_models x n_frames x n_atoms x 3`
+    '''
+    fs_mean = np.mean(fs, axis=0)
+    # print(fs_mean.shape)
+    fs_err = np.sum((fs - fs_mean) ** 2, axis=-1)
+    # print(fs_err.shape)
+    fs_devi = np.mean(fs_err, axis=0) ** 0.5
+    # print(fs_devi.shape) 
+    max_devi_f = np.max(fs_devi, axis=1)
+    # min_devi_f = np.min(fs_devi, axis=1)
+    # avg_devi_f = np.mean(fs_devi, axis=1)
+    return max_devi_f
+
+def write_model_devi_out(system, models, fname=None, trj_freq = 10):
+    forces = []
+    for model in models:
+        labeled = system.predict(model)
+        forces.append(labeled['forces'])
+    forces = np.array(forces)
+    max_devi_f = calc_model_devi_f(forces)
+    model_devi_out = np.zeros((system.get_nframes(), 7))
+    model_devi_out[:, 0] += np.arange(system.get_nframes()) * trj_freq
+    model_devi_out[:, 4] += max_devi_f
+    if fname is not None:
+        np.savetxt(fname,
+                   model_devi_out,
+                   fmt=['%d'] + ['%.8e' for _ in range(6)],
+                   delimiter='\t',
+                   header='step\tmax_devi_e\tmin_devi_e\tavg_devi_e\tmax_devi_f\tmin_devi_f\tavg_devi_f')
+    return model_devi_out
+
+if __name__ == "__main__":
+    system = dpdata.System(sys.argv[1], fmt='gromacs/gro')
+    if os.path.isfile("job.json"):
+        trj_freq = json.load(open("job.json")).get("trj_freq", 10)
+    else:
+        trj_freq = 10
+    if not os.path.isdir("traj"):
+        os.mkdir("traj")
+    for i in range(system.get_nframes()):
+        system[i].to_gromacs_gro("traj/%d.gromacstrj" % (trj_freq * i) )
+    models = [DP(f"../graph.{ii:03}.pb") for ii in range(4)]
+    write_model_devi_out(system, models, "model_devi.out", trj_freq)
diff --git a/tests/generator/gromacs/model_devi_case/npt.gro b/tests/generator/gromacs/model_devi_case/npt.gro
new file mode 100644
index 000000000..e0cc33483
--- /dev/null
+++ b/tests/generator/gromacs/model_devi_case/npt.gro
@@ -0,0 +1,2363 @@
+ligand in water
+ 2360
+    1MOL     C1    1   2.965   2.005   1.652 -0.0878  0.5688  0.2151
+    1MOL     C2    2   3.046   2.117   1.627  0.5976 -0.0630 -0.4410
+    1MOL     C3    3   2.990   2.244   1.644 -0.1336 -0.3925 -0.3688
+    1MOL     C4    4   2.855   2.261   1.677 -0.1222 -0.0346 -0.5149
+    1MOL     C5    5   2.778   2.147   1.697 -0.1197  0.0716  0.1037
+    1MOL     C6    6   2.832   2.018   1.693 -0.2161  0.0364 -0.0363
+    1MOL    CL1    7   2.607   2.170   1.731 -0.1998 -0.4904  0.0923
+    1MOL     C7    8   2.790   2.395   1.685 -0.0837 -0.0416 -0.0725
+    1MOL     O1    9   2.760   2.450   1.580 -0.1531 -0.1130 -0.0896
+    1MOL     N1   10   2.774   2.447   1.811 -0.4165  0.1205 -0.1813
+    1MOL     C8   11   2.706   2.563   1.856 -0.2690  0.2110 -0.1920
+    1MOL     C9   12   2.744   2.624   1.975 -0.0641 -0.3816  0.0512
+    1MOL    C10   13   2.663   2.729   2.022 -0.1611 -0.4402  0.0164
+    1MOL     N2   14   2.561   2.780   1.952  0.3748  0.2554 -0.2765
+    1MOL    C11   15   2.523   2.718   1.839  0.2086  0.0362 -0.1008
+    1MOL    C12   16   2.591   2.607   1.789 -0.2597 -0.1099 -0.4250
+    1MOL     N3   17   2.419   2.782   1.768  0.1158 -0.0160 -0.0143
+    1MOL    C13   18   2.320   2.718   1.697  0.1578 -0.3558  0.2334
+    1MOL     O2   19   2.323   2.600   1.666  0.7089 -0.3164  0.1288
+    1MOL    C14   20   2.205   2.803   1.646  0.3617 -0.0616  0.2639
+    1MOL    CL2   21   3.077   2.391   1.606 -0.2350 -0.2987 -0.2357
+    1MOL     H1   22   2.228   2.908   1.622 -1.0811 -0.0267 -1.1632
+    1MOL     H2   23   3.012   1.908   1.637  0.2367  1.1003 -2.6854
+    1MOL     H3   24   3.147   2.108   1.588  0.3848 -0.5416 -0.8889
+    1MOL     H4   25   2.779   1.930   1.727 -1.2688  1.1393  1.2906
+    1MOL     H5   26   2.810   2.384   1.882 -1.7052 -4.7114 -3.3402
+    1MOL     H6   27   2.826   2.581   2.032  1.1904  0.8761 -0.7497
+    1MOL     H7   28   2.685   2.780   2.116 -0.8991 -0.9050  0.4474
+    1MOL     H8   29   2.559   2.558   1.698 -0.2817  0.6840 -0.8490
+    1MOL     H9   30   2.405   2.880   1.791  0.2918  0.6180 -2.3160
+    1MOL    H10   31   2.122   2.792   1.717 -0.5984  0.5311 -0.7385
+    1MOL    H11   32   2.169   2.763   1.550 -2.5317  1.3721  0.6216
+    1SOL     OW   33   1.147   2.407   2.223 -0.5868 -0.3252 -0.1556
+    1SOL    HW1   34   1.104   2.489   2.249  0.9978 -0.3970  3.2568
+    1SOL    HW2   35   1.115   2.390   2.134 -1.5201  3.5945 -0.7666
+    1SOL     OW   36   2.374   2.491   2.128 -0.4680  0.3149  0.4838
+    1SOL    HW1   37   2.453   2.518   2.174  0.2181  1.4912 -1.2589
+    1SOL    HW2   38   2.371   2.396   2.138  1.6931  0.1232 -0.1342
+    1SOL     OW   39   2.834   2.703   0.281 -0.2568  0.1474 -0.3671
+    1SOL    HW1   40   2.774   2.763   0.325 -2.3972 -2.0576 -0.0896
+    1SOL    HW2   41   2.913   2.705   0.335 -1.1164  0.9812  0.9245
+    1SOL     OW   42   1.070   2.089   0.712 -0.3492 -0.4346  0.2902
+    1SOL    HW1   43   0.997   2.084   0.774 -0.7847 -0.8134 -0.2451
+    1SOL    HW2   44   1.044   2.032   0.640 -0.6506  1.3799 -1.0931
+    1SOL     OW   45   1.110   1.214   0.130  0.2727 -0.2319 -0.2923
+    1SOL    HW1   46   1.158   1.133   0.113  0.3755 -0.2520  0.0940
+    1SOL    HW2   47   1.133   1.238   0.219  0.0003  0.0596 -0.2973
+    1SOL     OW   48   2.375   2.409   0.109  0.0796 -0.1904 -0.2740
+    1SOL    HW1   49   2.395   2.471   0.039  1.3387 -0.1474  0.0898
+    1SOL    HW2   50   2.461   2.379   0.139 -0.3985  0.1559  1.5683
+    1SOL     OW   51   2.310   0.730   0.016  0.3661  0.7147  0.0451
+    1SOL    HW1   52   2.375   0.768   0.075  0.4267  0.3519  0.2147
+    1SOL    HW2   53   2.359   0.667  -0.037  0.3641  1.2322 -0.5812
+    1SOL     OW   54   3.178   2.613   0.626 -0.1649 -0.0811 -0.0742
+    1SOL    HW1   55   3.174   2.518   0.638  2.2859 -0.6015 -2.5219
+    1SOL    HW2   56   3.247   2.642   0.686 -1.9452  0.4779  1.8107
+    1SOL     OW   57   0.083   1.130   1.293 -0.1485 -0.1457 -0.1838
+    1SOL    HW1   58   0.056   1.221   1.283 -0.6036 -0.2198  0.3493
+    1SOL    HW2   59   0.006   1.085   1.328 -0.0776 -0.8347 -0.8752
+    1SOL     OW   60   0.074   3.094   1.408 -0.4103 -0.0838  0.2964
+    1SOL    HW1   61   0.003   3.147   1.372  0.5303  0.6911 -0.4846
+    1SOL    HW2   62   0.088   3.025   1.343  0.2955  0.4408 -0.1259
+    1SOL     OW   63   2.445   0.380   0.749  0.6609  0.0472 -0.9427
+    1SOL    HW1   64   2.539   0.386   0.729  0.3498  0.2926 -2.4478
+    1SOL    HW2   65   2.442   0.343   0.837  2.1913  0.9440 -0.4631
+    1SOL     OW   66   1.075   2.135   0.381  0.0352 -0.5734 -0.6347
+    1SOL    HW1   67   1.085   2.054   0.431 -1.2424 -0.1879  0.3177
+    1SOL    HW2   68   1.082   2.204   0.447 -3.7588 -0.1071 -0.4800
+    1SOL     OW   69   2.113   0.395   0.925 -0.4105  0.3155  0.2902
+    1SOL    HW1   70   2.135   0.328   0.990 -1.6813 -0.3109  0.1089
+    1SOL    HW2   71   2.104   0.475   0.976  2.0142  0.6117  0.4006
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+    1SOL    HW1   73   1.919   3.106   1.748 -2.4439 -0.7490 -0.3519
+    1SOL    HW2   74   1.880   3.248   1.783 -1.6442 -0.4926 -0.4892
+    1SOL     OW   75   2.333   1.621   0.067  0.3945 -0.2478  0.4081
+    1SOL    HW1   76   2.376   1.706   0.078  2.7463 -1.1443 -1.1289
+    1SOL    HW2   77   2.300   1.600   0.155  2.1481  1.0326  1.4535
+    1SOL     OW   78   2.807   1.961   0.492  0.1213  0.0926  0.0802
+    1SOL    HW1   79   2.883   1.977   0.436  0.6464 -0.0727  0.7198
+    1SOL    HW2   80   2.787   1.868   0.479 -0.2505  0.2403 -0.4193
+    1SOL     OW   81   2.970   2.994   0.549  0.1280 -0.1789 -0.5120
+    1SOL    HW1   82   2.942   2.904   0.564  2.9337 -1.0889 -0.0918
+    1SOL    HW2   83   2.907   3.047   0.598 -1.2119 -1.9424 -0.2172
+    1SOL     OW   84   3.116   1.111   0.938  0.5458 -0.0541  0.1856
+    1SOL    HW1   85   3.140   1.201   0.915  1.3439  0.3147  2.1703
+    1SOL    HW2   86   3.201   1.067   0.948  0.1523 -1.2518 -1.4334
+    1SOL     OW   87   0.556   1.329   1.378 -0.5615 -0.1617  0.7983
+    1SOL    HW1   88   0.612   1.312   1.454  1.0330 -1.3774 -0.5675
+    1SOL    HW2   89   0.512   1.411   1.399  0.4225 -0.0630  2.7008
+    1SOL     OW   90   2.436   1.014   0.175  0.1595  0.2445  0.2101
+    1SOL    HW1   91   2.499   0.943   0.167  2.2745  1.9280  0.9509
+    1SOL    HW2   92   2.438   1.059   0.091 -1.7050 -0.8783 -0.5130
+    1SOL     OW   93   2.998   1.662   0.589 -0.2221  0.1317  0.0411
+    1SOL    HW1   94   3.001   1.584   0.533 -0.1980 -1.3942  2.0387
+    1SOL    HW2   95   2.906   1.671   0.612 -0.2249  0.7168 -0.1908
+    1SOL     OW   96   1.596   3.038   1.334 -0.3803  0.0406 -0.3926
+    1SOL    HW1   97   1.572   3.069   1.421  0.6526  1.2062 -0.4880
+    1SOL    HW2   98   1.661   2.970   1.349 -0.8559 -0.3860 -0.2402
+    1SOL     OW   99   0.996   2.683   1.540 -0.1426  0.0278 -0.0202
+    1SOL    HW1  100   0.967   2.593   1.523  0.6373 -0.4378  1.0132
+    1SOL    HW2  101   0.968   2.732   1.463  0.1930 -1.2697 -1.0016
+    1SOL     OW  102   0.347   1.729   2.000 -0.1073 -0.1576  0.4649
+    1SOL    HW1  103   0.440   1.707   1.992 -0.3824 -0.8185 -1.7531
+    1SOL    HW2  104   0.343   1.823   1.981 -0.0647 -0.5556 -1.8140
+    1SOL     OW  105   0.628   1.677   2.002  0.1359  0.0307 -0.7484
+    1SOL    HW1  106   0.686   1.602   2.015  0.5786  0.4912  0.0062
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+    1SOL    HW1  109   2.076   1.551   0.997  0.4268 -1.8605  2.4947
+    1SOL    HW2  110   2.120   1.486   0.867  1.6099  2.4362  0.5669
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+    1SOL    HW1  112   1.317   0.054   1.662 -0.7318  1.4484  0.2214
+    1SOL    HW2  113   1.232  -0.071   1.653  2.8945 -1.3374  1.6807
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+    1SOL    HW1  115   2.378   0.021   1.196  0.6652 -0.4181  0.5124
+    1SOL    HW2  116   2.513  -0.019   1.253  0.8490 -1.3956 -0.5748
+    1SOL     OW  117   2.944   1.001   0.307  0.1524  0.2247 -0.1953
+    1SOL    HW1  118   2.931   0.918   0.261 -1.7926  0.3462  0.0444
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+    1SOL    HW1  121   0.829   1.622   2.273 -0.6177 -1.0933  0.5836
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+    1SOL    HW1  124   2.746   0.179   0.060  0.8640 -0.8601  0.7897
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+    1SOL    HW1  127   3.063   1.981  -0.079  1.2623 -3.2035  0.0755
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+    1SOL    HW1  130   1.418   1.689   1.652 -0.3974  1.3723  1.1436
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+    1SOL    HW1  133   1.211   2.129   1.418 -0.7016 -1.7850 -2.2099
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+    1SOL    HW1  142   0.628   0.270   0.534 -1.0371  0.1530 -0.0948
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+    1SOL    HW1  154   1.235   0.584   0.674 -0.5826 -0.6930  1.0828
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+    1SOL    HW1  157   2.900   2.915   0.059  0.6315  0.9211 -0.0374
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+    1SOL    HW1  160   0.435   0.175   0.363  3.3248  0.8944  0.9309
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+    1SOL    HW1  172   1.159   1.617   1.414  0.0039 -0.0978 -0.3020
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+    1SOL    HW1  175   0.002   2.008   0.542  1.1961 -0.3471 -0.9332
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+    1SOL    HW1  181   0.174   1.570   0.543 -0.1032 -0.3803 -0.1142
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+    1SOL    HW1  262   0.587   2.753   0.198 -0.7785 -1.0588  0.7265
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+    1SOL    HW1  265   3.042   2.449   0.138 -0.8198 -0.1799  0.2960
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+    1SOL    HW1  274   3.048   0.594   0.938 -0.6360  4.4128  1.7425
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+    1SOL    HW1  292   0.591   1.680   0.159  0.0706  1.3869 -0.0857
+    1SOL    HW2  293   0.633   1.535   0.163 -4.3487 -0.0503 -0.1961
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+    1SOL    HW1  295   0.892   0.366   1.601 -0.6709  3.1730 -0.2173
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+    1SOL    HW1  304   2.167   1.848   1.571  0.0132 -0.6763  0.1763
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+    1SOL    HW1  307   0.575   1.993   1.530 -0.5826  1.4235 -0.5453
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+    1SOL    HW1  313   2.306   0.289   2.183  0.6630 -1.0195 -0.5593
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+    1SOL    HW1  316   3.013   1.964   0.185  0.4365  0.2043 -1.1768
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+    1SOL    HW1  478   0.528   2.196   0.854  2.4047 -0.8001  0.3758
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+    1SOL    HW1  895   1.060   0.069   2.095  0.4534 -0.6758  0.1642
+    1SOL    HW2  896   1.030   0.190   2.181  0.0544  0.3216 -1.3318
+    1SOL     OW  897   0.261   0.777   1.191 -0.5442 -0.5221  0.3198
+    1SOL    HW1  898   0.250   0.741   1.103 -0.4896  0.7525 -0.2372
+    1SOL    HW2  899   0.293   0.704   1.243  1.4635 -0.8278 -1.2017
+    1SOL     OW  900   1.316   0.064   0.099 -0.0077  0.0557 -0.5795
+    1SOL    HW1  901   1.356  -0.002   0.043  0.9089  0.5920 -0.5775
+    1SOL    HW2  902   1.342   0.148   0.060  1.2226  0.4618  1.0023
+    1SOL     OW  903   1.144   0.638   0.105  0.3870 -0.2898  0.2325
+    1SOL    HW1  904   1.063   0.626   0.057 -0.1751 -0.3826  1.1869
+    1SOL    HW2  905   1.154   0.732   0.115 -0.6918 -0.3019  1.8737
+    1SOL     OW  906   2.255   1.274   0.115 -0.1718  0.5129  0.0079
+    1SOL    HW1  907   2.302   1.198   0.081 -0.3463  0.6310 -0.5106
+    1SOL    HW2  908   2.228   1.322   0.037 -0.3496  0.9333  0.3249
+    1SOL     OW  909   2.695   1.217   2.288  0.0210  0.1644 -0.2439
+    1SOL    HW1  910   2.627   1.284   2.280  0.5783  0.7163 -0.4621
+    1SOL    HW2  911   2.664   1.145   2.233 -0.9294 -0.0610  0.5617
+    1SOL     OW  912   1.937   3.029   1.090 -0.5221  0.7674 -0.2004
+    1SOL    HW1  913   1.855   3.075   1.104 -1.9580 -2.3645  3.3851
+    1SOL    HW2  914   1.919   2.966   1.021 -1.0266  0.4671  0.1969
+    1SOL     OW  915   0.688   1.996   1.205  0.1055 -0.3549 -0.3920
+    1SOL    HW1  916   0.657   1.964   1.289 -0.8493  0.4333 -0.4255
+    1SOL    HW2  917   0.643   1.943   1.140 -1.5335  1.0063 -0.4495
+    1SOL     OW  918   2.005   1.335   2.177 -0.3802 -0.2956  0.3359
+    1SOL    HW1  919   1.955   1.300   2.103 -0.5520 -0.1946  0.4031
+    1SOL    HW2  920   2.091   1.295   2.169 -0.1830  0.2457 -0.3128
+    1SOL     OW  921   1.002   1.883   0.551 -0.1098  0.0766  0.2951
+    1SOL    HW1  922   0.980   1.810   0.494 -1.5786  0.0208  0.8946
+    1SOL    HW2  923   1.001   1.846   0.639  0.1442  0.5981  0.5230
+    1SOL     OW  924   1.679   0.239   0.343 -0.2457 -0.1953 -0.0976
+    1SOL    HW1  925   1.608   0.279   0.394 -0.9574  0.9186 -1.8622
+    1SOL    HW2  926   1.727   0.186   0.406 -0.4800  1.8842  1.9394
+    1SOL     OW  927   1.048   0.090   1.898  0.0766  0.0484  0.3915
+    1SOL    HW1  928   0.977   0.131   1.850  0.1187 -0.8186 -0.4564
+    1SOL    HW2  929   1.105   0.053   1.830 -0.7302 -2.6702  1.0639
+    1SOL     OW  930   0.528   2.631   0.832  0.2467  0.4677 -0.5657
+    1SOL    HW1  931   0.585   2.566   0.873 -0.7878  0.6065  1.1816
+    1SOL    HW2  932   0.443   2.589   0.826 -0.2609  1.3982 -0.1105
+    1SOL     OW  933   1.037   0.775   1.377  0.1343  0.2728  0.5097
+    1SOL    HW1  934   1.066   0.692   1.414  0.7546 -0.8057 -2.2028
+    1SOL    HW2  935   0.941   0.772   1.383  0.2024  0.7782  3.1344
+    1SOL     OW  936   0.569   3.055   1.613  0.0220  0.2003 -0.7276
+    1SOL    HW1  937   0.629   3.124   1.587  0.5038  0.1322  0.1656
+    1SOL    HW2  938   0.485   3.079   1.573  0.6443  0.2675 -2.0202
+    1SOL     OW  939   1.719   0.922   1.549  0.3980 -0.0714  0.1170
+    1SOL    HW1  940   1.676   0.980   1.485  1.5972  0.8905  0.1413
+    1SOL    HW2  941   1.732   0.977   1.626 -1.5878 -1.4000  1.4756
+    1SOL     OW  942   3.146   0.958   0.692 -0.7908 -0.0804 -0.3208
+    1SOL    HW1  943   3.055   0.987   0.696 -0.7546  0.1055 -0.7692
+    1SOL    HW2  944   3.190   1.006   0.762 -1.3678 -1.4091  1.0012
+    1SOL     OW  945   0.472   0.807   0.908  0.3128 -0.1874  0.3375
+    1SOL    HW1  946   0.491   0.785   0.817  0.5754  2.2060 -0.2409
+    1SOL    HW2  947   0.381   0.780   0.921  0.2391 -0.4424 -0.6560
+    1SOL     OW  948   0.608   0.683   1.886  0.8717  0.7234  0.2815
+    1SOL    HW1  949   0.686   0.721   1.846  2.3795 -2.2566  0.1849
+    1SOL    HW2  950   0.634   0.595   1.913 -2.8397 -1.0121 -1.1336
+    1SOL     OW  951   2.777   2.510   0.861  0.3592  0.3063 -0.3294
+    1SOL    HW1  952   2.844   2.442   0.851  1.5385  1.0974  1.5573
+    1SOL    HW2  953   2.707   2.467   0.910  0.6646  0.1720 -0.0067
+    1SOL     OW  954   2.941   2.077   2.258  0.1597 -0.1293 -0.2522
+    1SOL    HW1  955   2.891   2.128   2.322 -0.0175 -0.6609  0.0370
+    1SOL    HW2  956   3.010   2.035   2.309  0.2669 -0.2309 -0.4785
+    1SOL     OW  957   2.704   1.243   1.045  0.2444 -0.1150 -0.1215
+    1SOL    HW1  958   2.734   1.293   0.969 -1.7994  1.9977  0.3701
+    1SOL    HW2  959   2.609   1.239   1.036  0.0348 -0.6637  1.8454
+    1SOL     OW  960   0.462   2.165   1.614  0.4025  0.4602  0.3871
+    1SOL    HW1  961   0.388   2.117   1.649 -0.7379  2.6030  1.0634
+    1SOL    HW2  962   0.473   2.239   1.673  0.4455  2.4487 -1.9600
+    1SOL     OW  963   0.921   0.644   0.439 -0.7023 -0.1781  0.3364
+    1SOL    HW1  964   1.002   0.593   0.436 -0.9027 -0.5044  0.4634
+    1SOL    HW2  965   0.864   0.603   0.374 -0.3837  0.7230 -0.5490
+    1SOL     OW  966   2.879   3.062   1.256 -0.5270 -0.4581 -0.0598
+    1SOL    HW1  967   2.907   2.972   1.269  0.2321 -0.1766  0.3174
+    1SOL    HW2  968   2.843   3.089   1.340  1.6491  0.4081  0.6581
+    1SOL     OW  969   0.410   1.539   1.207  0.0613 -0.2168 -0.2003
+    1SOL    HW1  970   0.328   1.584   1.185  0.3690  0.6392  0.3305
+    1SOL    HW2  971   0.391   1.446   1.196 -1.1083 -0.0550  0.3051
+    1SOL     OW  972   2.064   1.883   1.268  0.1867  0.2732 -0.0735
+    1SOL    HW1  973   1.997   1.861   1.333  2.0292  1.2496  2.2902
+    1SOL    HW2  974   2.029   1.961   1.224  0.4896  1.9531  2.4575
+    1SOL     OW  975   0.227   0.907   0.261 -0.1519  0.2633 -0.0289
+    1SOL    HW1  976   0.216   0.819   0.227  1.5414  0.3870 -1.0328
+    1SOL    HW2  977   0.251   0.895   0.353 -0.0464 -0.3090 -0.1328
+    1SOL     OW  978   2.076   0.578   2.131 -0.3976 -0.3556 -0.0767
+    1SOL    HW1  979   2.151   0.555   2.186 -0.8065 -0.8361  0.2888
+    1SOL    HW2  980   2.000   0.547   2.180 -0.8788  0.5863 -0.2050
+    1SOL     OW  981   1.109   1.870   1.293 -0.3566 -0.5914  0.2440
+    1SOL    HW1  982   1.074   1.918   1.369 -0.2884 -1.5102  0.8639
+    1SOL    HW2  983   1.193   1.912   1.274  0.3191 -1.2781  1.6011
+    1SOL     OW  984   1.447   0.038   0.690 -0.3196  0.3779  0.3003
+    1SOL    HW1  985   1.352   0.045   0.693 -0.5220 -1.4717 -0.5425
+    1SOL    HW2  986   1.476   0.077   0.773 -1.6612  2.4567 -0.1386
+    1SOL     OW  987   2.209   0.035   1.494  0.5218  0.3523 -0.2496
+    1SOL    HW1  988   2.172   0.092   1.427 -1.2593  0.7829  1.0290
+    1SOL    HW2  989   2.226  -0.047   1.449 -0.9890  0.5033 -1.1618
+    1SOL     OW  990   0.103   0.091   1.092 -0.2567  0.1128 -0.6947
+    1SOL    HW1  991   0.178   0.032   1.082  0.2249  0.4171  0.8043
+    1SOL    HW2  992   0.066   0.098   1.005  0.0729 -1.8784 -1.0448
+    1SOL     OW  993   1.306   1.617   0.830 -0.0345  0.0653 -0.5065
+    1SOL    HW1  994   1.297   1.551   0.761  0.6618  0.6407 -1.1641
+    1SOL    HW2  995   1.223   1.665   0.827  0.3217  0.6407 -1.5402
+    1SOL     OW  996   0.475   1.764   0.063  0.0426  0.0826  0.0674
+    1SOL    HW1  997   0.402   1.705   0.082 -0.5209  0.6120 -0.4336
+    1SOL    HW2  998   0.434   1.848   0.045  0.7307  0.2591 -0.7415
+    1SOL     OW  999   0.412   2.398   1.000 -0.2494  0.1287 -0.2800
+    1SOL    HW1 1000   0.408   2.322   1.059 -1.5900  0.1789 -0.2821
+    1SOL    HW2 1001   0.437   2.471   1.057 -2.3203  0.3425  0.4574
+    1SOL     OW 1002   1.657   3.155   0.546 -0.6297  0.4608  0.0497
+    1SOL    HW1 1003   1.594   3.210   0.593 -1.2358  0.3160 -0.5690
+    1SOL    HW2 1004   1.722   3.216   0.513 -0.3355  0.5923  0.8558
+    1SOL     OW 1005   0.489   0.419   1.202 -0.2207  0.6699 -0.6123
+    1SOL    HW1 1006   0.440   0.471   1.266  0.2720  1.1718 -0.6411
+    1SOL    HW2 1007   0.528   0.348   1.254 -1.1311  0.1344 -0.6179
+    1SOL     OW 1008   2.966   0.233   0.597  0.1656  0.6088  0.1412
+    1SOL    HW1 1009   2.987   0.215   0.688 -0.2134  1.1707  0.3429
+    1SOL    HW2 1010   3.031   0.298   0.570 -0.5978  1.5129  0.4374
+    1SOL     OW 1011   2.152   0.615   1.565 -0.2481  0.0692 -0.7117
+    1SOL    HW1 1012   2.203   0.541   1.597  0.9346  1.3084  0.4035
+    1SOL    HW2 1013   2.078   0.621   1.627  0.2195  0.4307 -0.1766
+    1SOL     OW 1014   1.778   2.602   0.482  0.6375  0.7619 -0.1243
+    1SOL    HW1 1015   1.789   2.645   0.397  0.5396  1.2688  0.1220
+    1SOL    HW2 1016   1.727   2.523   0.462  0.9325  0.6847 -0.5933
+    1SOL     OW 1017   0.632   1.766   1.067 -0.0402  0.2339 -0.0143
+    1SOL    HW1 1018   0.622   1.674   1.089 -0.8584  0.6199  1.3374
+    1SOL    HW2 1019   0.582   1.777   0.986 -1.5440 -0.1483  0.8146
+    1SOL     OW 1020   3.002   2.354   0.797  0.0543 -0.0976  0.0416
+    1SOL    HW1 1021   2.944   2.286   0.762  0.8032 -0.7065 -0.0441
+    1SOL    HW2 1022   3.070   2.306   0.844 -0.0289  0.6458  0.9619
+    1SOL     OW 1023   1.668   2.775   1.356 -0.1286  0.5787  0.1028
+    1SOL    HW1 1024   1.657   2.781   1.261 -0.4547  2.6426  0.2210
+    1SOL    HW2 1025   1.582   2.747   1.388 -0.3390  0.9480 -0.1312
+    1SOL     OW 1026   1.020   2.683   2.136 -0.3092  0.5258  0.1177
+    1SOL    HW1 1027   1.113   2.667   2.128 -0.0719  0.6673  2.1340
+    1SOL    HW2 1028   1.013   2.758   2.196 -1.6943  1.3129 -0.9308
+    1SOL     OW 1029   1.052   3.226   0.389  0.5541  0.4896 -0.0061
+    1SOL    HW1 1030   0.967   3.202   0.428  1.8157 -2.0378  1.4440
+    1SOL    HW2 1031   1.042   3.206   0.296 -0.2466 -0.5244  0.2701
+    1SOL     OW 1032   1.130   2.733   1.774  0.0742 -0.3499  0.7405
+    1SOL    HW1 1033   1.084   2.716   1.692 -1.5989  0.1559  1.5285
+    1SOL    HW2 1034   1.070   2.787   1.824  0.8261 -1.0841  2.5214
+    1SOL     OW 1035   0.126   2.397   1.378  0.6498 -0.4529  0.5956
+    1SOL    HW1 1036   0.071   2.475   1.369  0.5684 -0.3226  1.9911
+    1SOL    HW2 1037   0.210   2.430   1.408  0.0706 -1.0031  3.0084
+    1SOL     OW 1038   0.616   2.156   0.506  0.7825 -0.1986  0.5141
+    1SOL    HW1 1039   0.682   2.225   0.513 -0.3923  0.8800  1.6836
+    1SOL    HW2 1040   0.585   2.143   0.596 -0.3146 -0.9455  0.0545
+    1SOL     OW 1041   0.340   3.207   0.996  0.1708  0.3433  0.6024
+    1SOL    HW1 1042   0.326   3.192   0.903 -1.1061  0.7158  0.7097
+    1SOL    HW2 1043   0.434   3.198   1.009  0.6959  2.6133 -1.1364
+    1SOL     OW 1044   2.632   2.958   0.093  0.4231 -0.0319  0.0620
+    1SOL    HW1 1045   2.580   3.034   0.064  0.2764 -0.5007 -0.9431
+    1SOL    HW2 1046   2.703   2.996   0.144 -0.1322  0.7226  0.2978
+    1SOL     OW 1047   0.809   1.742   1.560  0.1156 -0.3778  0.3438
+    1SOL    HW1 1048   0.878   1.793   1.603 -0.1716 -0.8598  1.4220
+    1SOL    HW2 1049   0.851   1.702   1.484  0.2236  1.8814 -0.8738
+    1SOL     OW 1050   3.217   0.344   0.491  0.0190  0.2774 -0.3068
+    1SOL    HW1 1051   3.260   0.415   0.444  1.5166 -0.0876  0.4494
+    1SOL    HW2 1052   3.265   0.265   0.464 -1.0742 -0.3440 -0.4958
+    1SOL     OW 1053   0.831   2.747   1.796 -0.4502 -0.2021 -0.0120
+    1SOL    HW1 1054   0.858   2.721   1.708 -0.4262  0.9059 -0.3470
+    1SOL    HW2 1055   0.802   2.666   1.837  0.8939 -0.9928 -0.5445
+    1SOL     OW 1056   0.444   2.307   1.377  0.0527  0.5932 -0.1507
+    1SOL    HW1 1057   0.454   2.256   1.458  0.4935 -0.0673 -0.6074
+    1SOL    HW2 1058   0.391   2.383   1.403 -0.3721  0.0567  0.6141
+    1SOL     OW 1059   2.466   1.444   2.278  0.5047 -0.3984  0.1768
+    1SOL    HW1 1060   2.431   1.450   2.189  3.4883 -1.4015 -1.2108
+    1SOL    HW2 1061   2.466   1.534   2.310 -0.1551  0.0532 -1.0493
+    1SOL     OW 1062   3.156   1.621   1.859  0.4955  0.0575  0.3318
+    1SOL    HW1 1063   3.071   1.642   1.820  1.0159  1.6685 -0.0055
+    1SOL    HW2 1064   3.136   1.557   1.926 -1.7117  3.4469  3.2757
+    1SOL     OW 1065   2.626   2.713   0.707  0.3219  0.2513 -0.4083
+    1SOL    HW1 1066   2.589   2.676   0.787 -0.5353  1.2056 -0.3512
+    1SOL    HW2 1067   2.714   2.675   0.702  0.0117 -0.6200  0.4261
+    1SOL     OW 1068   0.230   1.184   0.192  0.5373 -0.0667 -0.0245
+    1SOL    HW1 1069   0.311   1.183   0.140  0.5362 -0.9029 -0.0187
+    1SOL    HW2 1070   0.208   1.092   0.204 -1.6746  0.1083 -1.9646
+    1SOL     OW 1071   0.144   1.027   1.035  0.0034 -0.1020  0.0083
+    1SOL    HW1 1072   0.174   0.947   1.077 -0.9771 -1.1959 -1.3038
+    1SOL    HW2 1073   0.122   1.086   1.107 -0.2119 -1.3713  1.0049
+    1SOL     OW 1074   0.064   2.151   1.008 -0.4581  0.3526  0.4039
+    1SOL    HW1 1075   0.091   2.231   0.963 -0.9007  1.0970  1.4307
+    1SOL    HW2 1076   0.146   2.109   1.033 -0.2217  0.4273 -0.2431
+    1SOL     OW 1077   3.099   2.418   1.154  0.0731  0.3399 -0.3607
+    1SOL    HW1 1078   3.133   2.374   1.232 -1.3865  0.4792  0.3675
+    1SOL    HW2 1079   3.016   2.374   1.135 -0.9193  2.0710 -0.2302
+    1SOL     OW 1080   0.638   2.232   0.043  0.3287  0.2476  0.0588
+    1SOL    HW1 1081   0.688   2.243   0.124  0.8393  1.2726 -0.3703
+    1SOL    HW2 1082   0.704   2.207  -0.022  0.3497  1.7230 -0.5387
+    1SOL     OW 1083   3.112   1.767   0.817  0.0113  0.3941 -0.0842
+    1SOL    HW1 1084   3.074   1.717   0.744 -0.6531 -0.6956  0.9628
+    1SOL    HW2 1085   3.155   1.841   0.775 -0.8471  0.1193 -1.5450
+    1SOL     OW 1086   2.486   1.843   1.934  0.1205 -0.1442  0.7069
+    1SOL    HW1 1087   2.414   1.897   1.900 -0.5006 -1.1688  0.3593
+    1SOL    HW2 1088   2.520   1.798   1.857  1.4713  0.6884  0.7864
+    1SOL     OW 1089   2.943   2.312   0.463 -0.2168  0.4210  0.7373
+    1SOL    HW1 1090   2.937   2.401   0.498 -0.2470  1.4607 -1.6752
+    1SOL    HW2 1091   3.007   2.319   0.392  0.0199 -1.5714  0.7086
+    1SOL     OW 1092   0.850   1.683   1.288 -0.4783 -0.1198  0.5174
+    1SOL    HW1 1093   0.788   1.751   1.262 -0.5234  0.7075  2.6279
+    1SOL    HW2 1094   0.820   1.604   1.242 -1.4376  0.8638 -0.6297
+    1SOL     OW 1095   1.986   2.521   1.222  0.1458 -0.1314  0.1724
+    1SOL    HW1 1096   1.914   2.514   1.158  0.5259 -0.6302 -0.2024
+    1SOL    HW2 1097   1.959   2.593   1.279  0.0434  0.6877 -0.8723
+    1SOL     OW 1098   2.159   1.161   1.878 -0.0675 -0.0446 -0.6316
+    1SOL    HW1 1099   2.230   1.204   1.926 -0.3704  0.1287 -0.3329
+    1SOL    HW2 1100   2.203   1.113   1.808  0.4737 -1.0033  0.3296
+    1SOL     OW 1101   1.835   2.529   0.986  0.3782 -0.4621  0.1569
+    1SOL    HW1 1102   1.811   2.446   0.946 -0.9851  0.2212 -0.5210
+    1SOL    HW2 1103   1.826   2.593   0.916  0.8311  0.3516  0.8210
+    1SOL     OW 1104   0.857   2.527   1.373  0.1491  0.2111  0.5159
+    1SOL    HW1 1105   0.864   2.435   1.347  0.6305  0.4489 -0.2353
+    1SOL    HW2 1106   0.764   2.539   1.394 -0.0543 -0.2704 -0.0733
+    1SOL     OW 1107   1.279   2.873   0.303  0.2709 -0.4719  0.8655
+    1SOL    HW1 1108   1.338   2.947   0.313 -0.6456  0.3922  0.0844
+    1SOL    HW2 1109   1.319   2.818   0.235 -0.5186  0.8877 -0.7886
+    1SOL     OW 1110   1.955   1.248   1.051 -0.3163  0.1021 -0.0923
+    1SOL    HW1 1111   1.946   1.241   1.146  0.6783  0.3070  0.0236
+    1SOL    HW2 1112   1.990   1.336   1.037  4.5254 -1.5550 -0.2301
+    1SOL     OW 1113   0.946   0.266   1.300  0.1139 -0.0205 -0.6168
+    1SOL    HW1 1114   1.006   0.192   1.310  1.0924  0.6941 -0.9467
+    1SOL    HW2 1115   0.910   0.256   1.212  0.8246  0.2979 -0.9501
+    1SOL     OW 1116   1.903   1.417   0.081 -0.8494 -0.5043 -0.3896
+    1SOL    HW1 1117   1.899   1.322   0.082 -2.2283 -0.4707  1.1884
+    1SOL    HW2 1118   1.966   1.440   0.149 -0.0464 -0.2724 -1.1867
+    1SOL     OW 1119   0.670   3.220   1.971 -0.2163 -0.4954  0.6384
+    1SOL    HW1 1120   0.640   3.181   2.054 -1.6522 -1.8741 -0.4739
+    1SOL    HW2 1121   0.737   3.159   1.939 -2.4687 -2.2139 -1.1076
+    1SOL     OW 1122   0.485   2.953   1.851 -0.4734 -0.1117  0.3250
+    1SOL    HW1 1123   0.492   2.992   1.764 -0.3156  0.7871  0.7292
+    1SOL    HW2 1124   0.560   2.988   1.899 -0.5263 -0.6472  0.7995
+    1SOL     OW 1125   1.005   2.826   0.309  0.0922  0.5107  0.1094
+    1SOL    HW1 1126   1.097   2.855   0.310 -0.0150  0.8781  1.7028
+    1SOL    HW2 1127   0.997   2.775   0.228  1.8048  0.1356  0.1389
+    1SOL     OW 1128   0.718   1.881   0.669  0.1835 -0.8372  0.5961
+    1SOL    HW1 1129   0.671   1.798   0.654 -1.0004 -0.1307  0.2831
+    1SOL    HW2 1130   0.714   1.925   0.584  1.6142 -0.8425  0.5129
+    1SOL     OW 1131   3.205   0.379   0.154 -0.5112 -0.8707 -0.2819
+    1SOL    HW1 1132   3.273   0.432   0.196  0.7214  0.6990 -3.8237
+    1SOL    HW2 1133   3.244   0.292   0.147  0.1362 -0.6009 -0.0984
+    1SOL     OW 1134   0.884   0.378   0.607 -0.1411  0.3099  0.3760
+    1SOL    HW1 1135   0.799   0.339   0.628  1.0868 -2.2120  1.1552
+    1SOL    HW2 1136   0.878   0.468   0.638 -3.0649  0.7731 -1.1819
+    1SOL     OW 1137   1.297   2.081   0.160  0.2866 -0.8246 -0.1647
+    1SOL    HW1 1138   1.384   2.052   0.136 -0.1768 -2.5494  0.1178
+    1SOL    HW2 1139   1.311   2.149   0.226  1.4185 -0.4589 -0.7715
+    1SOL     OW 1140   2.336   0.078   1.924 -0.1091  0.0512 -0.1088
+    1SOL    HW1 1141   2.242   0.094   1.915 -0.0388  0.8615  0.4771
+    1SOL    HW2 1142   2.348   0.047   2.013  0.2370  0.4995  0.0089
+    1SOL     OW 1143   0.123   3.240   1.951  0.5800  0.7510  0.6373
+    1SOL    HW1 1144   0.178   3.229   2.028 -2.4558 -1.2169  2.7294
+    1SOL    HW2 1145   0.133   3.158   1.903  0.5451  0.9618  0.2646
+    1SOL     OW 1146   1.223   2.478   0.215 -0.1435  0.2063  0.4674
+    1SOL    HW1 1147   1.140   2.453   0.175 -0.2799  0.6407  0.4740
+    1SOL    HW2 1148   1.273   2.396   0.219 -1.0312 -0.3225  1.5950
+    1SOL     OW 1149   1.415   2.128   0.563  0.0784 -0.1482  0.0768
+    1SOL    HW1 1150   1.495   2.131   0.616 -1.5384 -0.8586  2.7069
+    1SOL    HW2 1151   1.352   2.181   0.611 -1.8866 -1.9279 -0.3982
+    1SOL     OW 1152   0.414   1.085   0.964  0.1810  0.1897  0.4892
+    1SOL    HW1 1153   0.423   0.989   0.962 -0.6073  0.1146 -0.6323
+    1SOL    HW2 1154   0.341   1.101   1.023  0.4782  0.1249  0.8805
+    1SOL     OW 1155   1.934   0.557   0.371  0.2959 -0.2510  0.2761
+    1SOL    HW1 1156   1.946   0.464   0.353 -0.1463 -0.0920 -0.8907
+    1SOL    HW2 1157   1.984   0.601   0.302  0.6775  0.3788  0.9450
+    1SOL     OW 1158   2.750   0.963   0.493 -0.3280  0.3128 -0.0506
+    1SOL    HW1 1159   2.804   0.970   0.415  1.0401 -1.9800  0.5980
+    1SOL    HW2 1160   2.767   1.044   0.542 -0.5723  1.3920 -1.6821
+    1SOL     OW 1161   0.314   0.535   2.189  0.0789 -0.0333 -0.5140
+    1SOL    HW1 1162   0.358   0.618   2.205  1.4598 -0.6050 -1.2099
+    1SOL    HW2 1163   0.264   0.549   2.108 -3.0356  1.3406  1.4259
+    1SOL     OW 1164   1.753   0.524   1.925  0.1525 -0.8714  0.5798
+    1SOL    HW1 1165   1.792   0.448   1.969 -1.0815  0.1033  3.6047
+    1SOL    HW2 1166   1.772   0.598   1.984  2.1682  1.4776 -2.7048
+    1SOL     OW 1167   3.012   0.066   1.867  0.3984 -0.4343  0.3472
+    1SOL    HW1 1168   3.003   0.153   1.830  1.5905 -0.5320 -0.1978
+    1SOL    HW2 1169   3.106   0.053   1.877  0.2705 -1.8493 -0.0462
+    1SOL     OW 1170   3.116   1.040   1.925  0.3603 -0.1451  0.2993
+    1SOL    HW1 1171   3.146   1.035   1.834  0.3808 -1.9034  0.3708
+    1SOL    HW2 1172   3.197   1.048   1.977  0.4328 -0.4328  0.2326
+    1SOL     OW 1173   2.949   1.649   1.705 -0.0565 -0.5459 -0.0221
+    1SOL    HW1 1174   2.898   1.698   1.770 -0.8698  0.4744 -1.3884
+    1SOL    HW2 1175   2.883   1.598   1.657  0.5372 -1.2930 -0.0623
+    1SOL     OW 1176   1.946   2.394   0.249  0.4600 -0.3533 -0.4185
+    1SOL    HW1 1177   1.909   2.479   0.273  0.4112 -0.6698  0.6975
+    1SOL    HW2 1178   2.038   2.399   0.274  0.3555 -0.7731  0.0807
+    1SOL     OW 1179   2.020   2.455   0.610 -0.5510 -0.4139 -0.5642
+    1SOL    HW1 1180   2.074   2.480   0.685  0.9773 -0.3538 -1.6388
+    1SOL    HW2 1181   1.953   2.524   0.605  0.8718  1.0248 -0.7684
+    1SOL     OW 1182   2.879   2.537   0.609  0.1100  0.0390  0.1468
+    1SOL    HW1 1183   2.971   2.563   0.617  0.9425 -2.4028 -0.5278
+    1SOL    HW2 1184   2.853   2.513   0.698  0.7642 -1.0864  0.0564
+    1SOL     OW 1185   1.931   1.192   0.263 -0.0282  0.0449 -0.0718
+    1SOL    HW1 1186   1.859   1.131   0.251  0.0156 -1.1424  4.2234
+    1SOL    HW2 1187   2.003   1.138   0.295  1.1718  1.8464  0.4169
+    1SOL     OW 1188   1.512   1.379   1.326  0.3883  0.0687 -0.5073
+    1SOL    HW1 1189   1.437   1.325   1.351  0.1970 -0.8348 -2.7064
+    1SOL    HW2 1190   1.477   1.467   1.316  0.1484  0.1235  0.7012
+    1SOL     OW 1191   1.737   0.182   1.691 -0.4513 -0.3468  0.1252
+    1SOL    HW1 1192   1.683   0.248   1.734 -0.8051 -0.9347  0.6098
+    1SOL    HW2 1193   1.752   0.217   1.603 -2.7100 -0.7074 -0.4835
+    1SOL     OW 1194   2.457   2.405   0.685  0.0533  0.0944 -0.2730
+    1SOL    HW1 1195   2.419   2.359   0.611 -1.7901  0.6614  0.2855
+    1SOL    HW2 1196   2.492   2.336   0.741 -1.7263 -0.5910  0.0416
+    1SOL     OW 1197   0.928   0.957   0.939  0.4925 -0.1670  0.0302
+    1SOL    HW1 1198   0.897   0.896   1.005 -2.2543  0.6826 -0.3759
+    1SOL    HW2 1199   0.864   0.951   0.868  1.2871  1.6843 -0.9114
+    1SOL     OW 1200   0.298   0.438   1.027 -0.0194 -0.0774  0.1786
+    1SOL    HW1 1201   0.362   0.413   1.093  1.1095  1.6139 -0.2314
+    1SOL    HW2 1202   0.291   0.361   0.969  2.4246  0.0505 -0.3678
+    1SOL     OW 1203   3.052   2.880   1.796  0.4385  0.2615 -0.2206
+    1SOL    HW1 1204   3.140   2.913   1.815  0.8777 -1.4186  0.8921
+    1SOL    HW2 1205   3.003   2.895   1.877 -1.1060  3.4116 -1.5818
+    1SOL     OW 1206   2.620   2.391   1.319 -0.1182  0.0686 -0.7385
+    1SOL    HW1 1207   2.693   2.376   1.378  0.5747 -2.1296 -2.0464
+    1SOL    HW2 1208   2.543   2.364   1.370  0.1698  0.6266  0.0122
+    1SOL     OW 1209   0.469   1.202   0.045 -0.2756  0.5519  0.1259
+    1SOL    HW1 1210   0.535   1.271   0.044  0.8031 -0.3230  2.4777
+    1SOL    HW2 1211   0.513   1.128   0.087 -1.9848 -0.9342 -0.5927
+    1SOL     OW 1212   1.844   2.764   1.684 -0.2120 -0.0487 -0.2205
+    1SOL    HW1 1213   1.903   2.725   1.749  1.6222  2.2422 -0.3624
+    1SOL    HW2 1214   1.846   2.704   1.610  1.3966 -0.4318  0.0960
+    1SOL     OW 1215   1.436   0.107   0.994  0.3067 -0.0225 -0.0634
+    1SOL    HW1 1216   1.507   0.112   1.057  0.2044  0.3635  0.0206
+    1SOL    HW2 1217   1.371   0.171   1.025  1.0836  1.5816 -1.6068
+    1SOL     OW 1218   1.670   1.507   0.562  0.1962  0.2013 -0.0395
+    1SOL    HW1 1219   1.734   1.488   0.630  1.6921  0.5086 -1.3018
+    1SOL    HW2 1220   1.700   1.457   0.486  0.3106  2.1814 -1.3594
+    1SOL     OW 1221   3.209   1.638   1.066 -0.1040  0.4463  0.0560
+    1SOL    HW1 1222   3.288   1.656   1.118 -1.1276 -0.0949  1.8842
+    1SOL    HW2 1223   3.230   1.671   0.979  1.5404  1.8186  0.9075
+    1SOL     OW 1224   0.107   1.896   0.045  0.3496  0.1976  0.6274
+    1SOL    HW1 1225   0.138   1.809   0.069 -1.0310 -0.1901  1.0734
+    1SOL    HW2 1226   0.143   1.954   0.112 -0.6482 -0.3813  1.6855
+    1SOL     OW 1227   1.242   1.973   2.133 -0.4230 -0.4436  1.4203
+    1SOL    HW1 1228   1.251   1.890   2.181  2.3578 -0.5620  0.8572
+    1SOL    HW2 1229   1.316   1.974   2.073 -1.2243  1.8158  0.3706
+    1SOL     OW 1230   0.411   2.132   1.147 -0.1168  0.5906  0.3698
+    1SOL    HW1 1231   0.344   2.073   1.181  0.2241  0.4815  0.8693
+    1SOL    HW2 1232   0.467   2.150   1.223  1.0745 -0.2246 -0.2912
+    1SOL     OW 1233   1.834   2.168   0.160  0.1438 -0.3050  0.5196
+    1SOL    HW1 1234   1.862   2.176   0.068 -0.2541  1.1978  0.5034
+    1SOL    HW2 1235   1.859   2.251   0.200  0.0879 -0.8507  1.7320
+    1SOL     OW 1236   0.392   2.777   1.315  0.3351  0.5995 -0.6282
+    1SOL    HW1 1237   0.317   2.810   1.264 -0.5114 -0.5560 -0.1948
+    1SOL    HW2 1238   0.361   2.777   1.405  0.6707 -0.3506 -0.5006
+    1SOL     OW 1239   1.135   1.577   1.825  0.0647  0.2095 -0.4354
+    1SOL    HW1 1240   1.068   1.626   1.778 -0.2023  0.2570 -0.0039
+    1SOL    HW2 1241   1.174   1.520   1.759  0.4869  1.1103 -0.9834
+    1SOL     OW 1242   0.297   3.095   1.564  0.2604 -0.9104 -0.5527
+    1SOL    HW1 1243   0.219   3.094   1.509 -1.3396 -1.6549  1.5927
+    1SOL    HW2 1244   0.307   3.186   1.590 -2.0813 -1.2466  1.9429
+    1SOL     OW 1245   0.262   3.216   2.162  0.2960 -0.0071 -0.3073
+    1SOL    HW1 1246   0.211   3.292   2.188  1.1206  0.7215 -0.7960
+    1SOL    HW2 1247   0.249   3.153   2.233 -0.6478  0.4530 -0.0565
+    1SOL     OW 1248   2.351   1.766   2.159 -0.1104 -0.5168 -0.2894
+    1SOL    HW1 1249   2.273   1.820   2.147  1.9091  3.1152  1.3419
+    1SOL    HW2 1250   2.410   1.794   2.088  0.1326 -2.5304 -0.9463
+    1SOL     OW 1251   2.756   0.572   2.256 -0.1048 -0.3442 -0.0026
+    1SOL    HW1 1252   2.671   0.557   2.297  0.2578  2.1567  1.9385
+    1SOL    HW2 1253   2.819   0.551   2.325  0.8271 -0.9645 -1.0076
+    1SOL     OW 1254   1.923   0.426   0.025  0.0400 -0.2691  0.3056
+    1SOL    HW1 1255   1.928   0.521   0.013  1.5606 -0.4622 -0.8589
+    1SOL    HW2 1256   1.918   0.391  -0.064 -0.6473 -1.2901  0.7276
+    1SOL     OW 1257   0.322   1.282   1.217 -0.0139  0.5030  0.1873
+    1SOL    HW1 1258   0.249   1.251   1.271 -0.3783  1.7420  0.4317
+    1SOL    HW2 1259   0.399   1.239   1.254 -0.6564 -1.2994 -0.4456
+    1SOL     OW 1260   1.785   0.777   0.426  0.0770  0.2209 -0.7207
+    1SOL    HW1 1261   1.842   0.700   0.423 -0.4326 -0.1521 -0.8162
+    1SOL    HW2 1262   1.698   0.742   0.442  0.2791  0.9842  2.8970
+    1SOL     OW 1263   0.386   0.989   2.051  1.0678 -0.2154  0.0011
+    1SOL    HW1 1264   0.394   0.966   1.959 -1.2628 -1.4771  0.0291
+    1SOL    HW2 1265   0.429   0.918   2.098  2.6182  0.6316 -0.0634
+    1SOL     OW 1266   1.254   1.710   0.348 -0.0599 -0.3196  0.3675
+    1SOL    HW1 1267   1.321   1.775   0.368 -0.1019 -0.6096  1.4857
+    1SOL    HW2 1268   1.276   1.635   0.403 -0.7059 -0.8132 -0.0309
+    1SOL     OW 1269   2.940   1.889   1.014  0.5121 -1.0622  0.0741
+    1SOL    HW1 1270   3.012   1.839   0.974  0.8284 -0.9848  0.5381
+    1SOL    HW2 1271   2.869   1.825   1.022  0.4160 -1.0598 -0.6770
+    1SOL     OW 1272   1.971   2.891   0.875  0.2503  0.5999  0.2254
+    1SOL    HW1 1273   1.928   2.965   0.833 -0.2186 -0.5535 -1.4137
+    1SOL    HW2 1274   1.939   2.814   0.828  0.8021 -0.6619  1.7938
+    1SOL     OW 1275   0.084   1.747   2.068 -0.2319  0.6676  0.7390
+    1SOL    HW1 1276   0.038   1.734   1.985 -0.2589 -1.4432  1.0134
+    1SOL    HW2 1277   0.174   1.720   2.050 -0.1102  0.7303  1.2437
+    1SOL     OW 1278   2.701   1.756   1.283 -0.1390  0.4762 -0.4662
+    1SOL    HW1 1279   2.628   1.736   1.342  1.2216 -0.0338  1.1085
+    1SOL    HW2 1280   2.771   1.696   1.310  0.9742  1.1367 -1.7595
+    1SOL     OW 1281   2.091   0.803   1.940 -0.4750 -0.3930 -0.1398
+    1SOL    HW1 1282   2.179   0.839   1.941 -0.3342 -0.3592 -3.5561
+    1SOL    HW2 1283   2.100   0.716   1.981  0.7540  0.2180  0.9741
+    1SOL     OW 1284   1.657   2.318   0.476 -0.7272 -0.6547  0.0387
+    1SOL    HW1 1285   1.626   2.274   0.555 -1.9939  0.0381 -0.0437
+    1SOL    HW2 1286   1.752   2.316   0.483 -0.8069 -1.3590  1.1576
+    1SOL     OW 1287   0.792   1.247   0.451  0.1618  0.0686 -0.0669
+    1SOL    HW1 1288   0.846   1.260   0.529  0.9935  0.1752 -0.6444
+    1SOL    HW2 1289   0.752   1.333   0.435  2.1870  0.8562 -1.3334
+    1SOL     OW 1290   0.044   1.681   0.483  0.3303 -0.3000 -0.6574
+    1SOL    HW1 1291   0.034   1.768   0.523 -1.0060 -0.5381 -0.4408
+    1SOL    HW2 1292  -0.039   1.665   0.438 -0.1394 -2.1642  0.7320
+    1SOL     OW 1293   0.918   2.394   0.247 -0.1857  0.5943  0.0785
+    1SOL    HW1 1294   0.942   2.310   0.206  1.0205  1.7250 -1.7018
+    1SOL    HW2 1295   0.908   2.373   0.340  2.9429 -1.0271  0.1888
+    1SOL     OW 1296   1.631   0.943   1.936 -0.4915  0.2657  0.6820
+    1SOL    HW1 1297   1.579   0.862   1.934  2.1999 -1.8606  4.2821
+    1SOL    HW2 1298   1.578   1.003   1.989 -1.7817  0.3538 -0.6368
+    1SOL     OW 1299   0.104   2.683   0.846 -0.0313  0.2868 -0.1217
+    1SOL    HW1 1300   0.103   2.779   0.846 -0.4896  0.2919  0.5106
+    1SOL    HW2 1301   0.084   2.659   0.937  0.6765 -0.4066 -0.1397
+    1SOL     OW 1302   1.626   1.382   2.173 -0.4746 -0.3480  0.2019
+    1SOL    HW1 1303   1.686   1.337   2.232  2.6588  1.1396 -1.5760
+    1SOL    HW2 1304   1.601   1.315   2.109  2.4928 -0.2337 -1.2325
+    1SOL     OW 1305   3.057   2.269   0.177 -0.1406 -0.2146 -0.1747
+    1SOL    HW1 1306   3.141   2.293   0.215  0.1089  2.0804 -1.9402
+    1SOL    HW2 1307   3.073   2.187   0.131  1.1600  0.1926 -0.4791
+    1SOL     OW 1308   2.753   2.755   1.539  0.3428 -0.1509 -0.0691
+    1SOL    HW1 1309   2.736   2.743   1.446 -1.7450 -2.3108  0.5109
+    1SOL    HW2 1310   2.769   2.667   1.573  0.1918  0.4878  1.7769
+    1SOL     OW 1311   2.277   2.600   0.790  0.0337  0.4884  0.6670
+    1SOL    HW1 1312   2.371   2.579   0.788 -0.0815 -0.0423  0.7717
+    1SOL    HW2 1313   2.273   2.683   0.837  0.4177  0.3186  1.0083
+    1SOL     OW 1314   1.591   2.762   1.098 -0.0502  0.4399 -0.1102
+    1SOL    HW1 1315   1.496   2.753   1.085 -0.0889  1.4504 -0.6048
+    1SOL    HW2 1316   1.624   2.791   1.013  0.5804  0.9658  0.3036
+    1SOL     OW 1317   0.433   2.885   0.396 -0.3877  0.6873  1.1635
+    1SOL    HW1 1318   0.489   2.897   0.473 -0.4541  2.3014  1.0081
+    1SOL    HW2 1319   0.494   2.864   0.325 -0.3646 -1.1803  1.7077
+    1SOL     OW 1320   0.583   0.400   0.081  0.0557 -0.0127  0.6445
+    1SOL    HW1 1321   0.512   0.386   0.143 -1.5243 -0.0766 -1.0715
+    1SOL    HW2 1322   0.562   0.342   0.008  1.4281  0.6025 -0.2815
+    1SOL     OW 1323   2.462   0.904   0.964 -0.4063  0.1981  0.2451
+    1SOL    HW1 1324   2.508   0.852   0.897  0.1214  0.7899  0.1333
+    1SOL    HW2 1325   2.509   0.887   1.045  0.4134  1.2628  0.0216
+    1SOL     OW 1326   0.612   3.130   1.025  0.0388  0.2520 -0.0594
+    1SOL    HW1 1327   0.583   3.064   1.089 -1.0379  0.7667  0.0005
+    1SOL    HW2 1328   0.699   3.156   1.056 -0.5881  0.7432  1.4219
+    1SOL     OW 1329   0.223   2.907   0.147  0.1684 -0.6654 -0.1327
+    1SOL    HW1 1330   0.271   2.832   0.181  1.0584 -0.2339 -0.4238
+    1SOL    HW2 1331   0.274   2.937   0.072  0.4534  0.9361  0.6475
+    1SOL     OW 1332   2.213   0.801   0.473  0.3411 -0.0089 -0.5881
+    1SOL    HW1 1333   2.283   0.812   0.537  0.6290 -2.2590 -0.4237
+    1SOL    HW2 1334   2.137   0.774   0.525 -0.9338  3.0597 -0.6770
+    1SOL     OW 1335   1.308   2.574   0.774  0.0076  0.6301  0.7816
+    1SOL    HW1 1336   1.240   2.631   0.811  0.6646  0.8893  1.6311
+    1SOL    HW2 1337   1.335   2.618   0.693 -1.4871  0.0286 -0.0754
+    1SOL     OW 1338   1.746   1.549   1.032 -0.5834 -0.4849 -0.5761
+    1SOL    HW1 1339   1.768   1.494   1.107 -1.1017  0.0611 -0.0169
+    1SOL    HW2 1340   1.650   1.540   1.024 -0.6868  0.4260 -0.4068
+    1SOL     OW 1341   2.648   0.085   2.186 -0.0642 -0.2325  0.2772
+    1SOL    HW1 1342   2.720   0.051   2.133  1.4705  2.7710  0.2260
+    1SOL    HW2 1343   2.680   0.084   2.276 -0.4018  0.0492  0.4053
+    1SOL     OW 1344   2.622   2.467   0.451 -0.7765 -0.5330  0.4241
+    1SOL    HW1 1345   2.557   2.467   0.522  0.4272 -0.1028  1.5566
+    1SOL    HW2 1346   2.706   2.480   0.494 -0.0608  0.3865 -1.1380
+    1SOL     OW 1347   1.479   1.848   0.926  0.2257  0.3815  0.1472
+    1SOL    HW1 1348   1.453   1.766   0.885  1.3894  0.7660 -1.4399
+    1SOL    HW2 1349   1.402   1.904   0.919 -0.4114 -0.3868  0.7987
+    1SOL     OW 1350   2.547   2.196   0.826  0.2423  0.5563  0.2757
+    1SOL    HW1 1351   2.508   2.178   0.911 -2.4420  0.6168 -0.8457
+    1SOL    HW2 1352   2.637   2.164   0.833 -0.3735 -0.8617  2.6136
+    1SOL     OW 1353   1.623   1.960   0.147  0.0958 -0.3137 -0.2607
+    1SOL    HW1 1354   1.700   1.992   0.194  0.1629  0.0501 -0.6057
+    1SOL    HW2 1355   1.563   1.931   0.216 -0.1485  0.9774  0.1053
+    1SOL     OW 1356   1.639   2.292   0.995 -0.1995  1.3144  0.1529
+    1SOL    HW1 1357   1.592   2.243   0.927  0.0355 -0.6093  1.2848
+    1SOL    HW2 1358   1.729   2.260   0.989 -0.2531  0.8272  1.5569
+    1SOL     OW 1359   0.185   2.894   1.168  0.1197  0.4608 -0.2288
+    1SOL    HW1 1360   0.109   2.872   1.115 -0.3016  0.9646  0.1457
+    1SOL    HW2 1361   0.253   2.916   1.104  0.0447 -0.2882 -0.5697
+    1SOL     OW 1362   1.533   1.266   1.678  0.0702  0.7726  0.0442
+    1SOL    HW1 1363   1.615   1.217   1.682 -0.5111 -0.1646  1.1631
+    1SOL    HW2 1364   1.485   1.227   1.605  0.8434  1.7361 -1.0157
+    1SOL     OW 1365   1.309   2.300   0.744  0.4666 -0.2733  0.4623
+    1SOL    HW1 1366   1.332   2.393   0.751 -0.3445  0.1032 -1.3162
+    1SOL    HW2 1367   1.270   2.278   0.828  0.1807  1.1492  0.7268
+    1SOL     OW 1368   1.071   1.789   0.856 -0.0115 -0.7545 -0.1575
+    1SOL    HW1 1369   1.142   1.854   0.852 -0.1940 -0.5470 -0.0751
+    1SOL    HW2 1370   1.009   1.826   0.919 -1.2316  0.1064 -1.7935
+    1SOL     OW 1371   0.750   2.869   1.506  0.5230 -0.0081 -0.0870
+    1SOL    HW1 1372   0.682   2.916   1.553  1.8680  1.0597  0.8650
+    1SOL    HW2 1373   0.832   2.901   1.543  1.5660 -1.1706 -1.2668
+    1SOL     OW 1374   1.443   2.430   1.736 -0.4331 -0.2482 -0.0127
+    1SOL    HW1 1375   1.489   2.499   1.783 -0.1993 -0.9833  0.8601
+    1SOL    HW2 1376   1.439   2.357   1.798 -0.5827 -1.0565 -0.9527
+    1SOL     OW 1377   1.906   2.858   0.394 -0.0766 -0.5555  0.5664
+    1SOL    HW1 1378   1.986   2.909   0.380 -1.7534  1.9628 -0.5817
+    1SOL    HW2 1379   1.881   2.829   0.306 -2.0739  1.4886  0.3672
+    1SOL     OW 1380   2.666   3.105   1.880 -0.0265 -0.4120 -0.6806
+    1SOL    HW1 1381   2.712   3.049   1.818  0.8722  0.2221 -0.5977
+    1SOL    HW2 1382   2.734   3.137   1.938 -1.0349 -2.4390  1.8291
+    1SOL     OW 1383   0.849   1.707   0.374 -0.3183  0.7344  0.0251
+    1SOL    HW1 1384   0.787   1.778   0.393 -0.6977  1.0920 -2.3089
+    1SOL    HW2 1385   0.804   1.652   0.310  0.4246 -1.0365  0.9440
+    1SOL     OW 1386   3.064   2.313   1.947  0.4014  0.3031 -0.4027
+    1SOL    HW1 1387   3.077   2.391   1.893  2.1883  0.2564 -0.1202
+    1SOL    HW2 1388   2.998   2.339   2.011 -0.6467  0.8455 -1.6523
+    1SOL     OW 1389   2.840   0.806   0.921 -0.4326  0.2267  0.0412
+    1SOL    HW1 1390   2.758   0.843   0.890  0.3364  0.6285 -1.6195
+    1SOL    HW2 1391   2.815   0.743   0.989 -2.0410  0.8002  0.0074
+    1SOL     OW 1392   2.623   0.830   0.721  0.2625  0.5792 -0.3711
+    1SOL    HW1 1393   2.532   0.819   0.692  0.3307  0.6232 -0.6007
+    1SOL    HW2 1394   2.666   0.875   0.649  0.2463  1.3960  0.1136
+    1SOL     OW 1395   2.441   0.788   1.475 -0.6752  0.0197 -0.4754
+    1SOL    HW1 1396   2.443   0.692   1.477  0.2037  0.0352 -0.2954
+    1SOL    HW2 1397   2.478   0.814   1.559  0.4182  0.5227 -1.0974
+    1SOL     OW 1398   2.981   1.434   2.263  0.5513  0.6822  0.1729
+    1SOL    HW1 1399   3.004   1.424   2.171 -0.9021 -2.5738  0.0230
+    1SOL    HW2 1400   2.891   1.404   2.269  0.6331  0.6867  2.6823
+    1SOL     OW 1401   0.075   2.196   1.980 -0.4978  0.0675  0.1277
+    1SOL    HW1 1402  -0.012   2.236   1.978  0.2286  1.7615 -2.8805
+    1SOL    HW2 1403   0.126   2.254   2.036 -0.4877  0.9913 -0.8262
+    1SOL     OW 1404   0.515   1.136   1.822 -0.3454 -0.2313  0.5064
+    1SOL    HW1 1405   0.463   1.216   1.811  0.4740  0.0604 -1.6521
+    1SOL    HW2 1406   0.601   1.167   1.851 -0.2895 -0.4258  0.5498
+    1SOL     OW 1407   1.451   2.207   1.897 -0.2418 -0.2283  0.7188
+    1SOL    HW1 1408   1.545   2.204   1.883  0.0675 -0.2212  2.6522
+    1SOL    HW2 1409   1.419   2.123   1.865  0.0103  0.6738 -2.2673
+    1SOL     OW 1410   1.611   2.881   0.851  0.2258  0.5582  0.3296
+    1SOL    HW1 1411   1.552   2.878   0.776 -0.7898  0.5093  1.1096
+    1SOL    HW2 1412   1.661   2.962   0.840 -1.1886  1.4902  0.5248
+    1SOL     OW 1413   1.070   1.026   0.415 -0.1872  0.2513 -0.1920
+    1SOL    HW1 1414   1.033   1.107   0.381 -1.3801 -0.8521 -1.6587
+    1SOL    HW2 1415   0.999   0.987   0.466 -0.7451 -1.3285 -2.0587
+    1SOL     OW 1416   0.024   2.944   0.879  0.4803 -0.2564 -0.0390
+    1SOL    HW1 1417   0.007   3.015   0.817 -0.5766 -0.8067 -0.4001
+    1SOL    HW2 1418  -0.063   2.920   0.913  0.7685 -1.6592 -0.2460
+    1SOL     OW 1419   2.018   0.493   1.341  0.1650  0.0242 -0.1059
+    1SOL    HW1 1420   2.067   0.528   1.415  2.1995 -0.2763 -1.2476
+    1SOL    HW2 1421   1.957   0.563   1.317  2.8212  2.2004 -1.1444
+    1SOL     OW 1422   0.040   0.018   0.437  0.1036 -0.0697  0.2359
+    1SOL    HW1 1423   0.057  -0.075   0.422  1.0473 -0.4825  3.1953
+    1SOL    HW2 1424  -0.046   0.033   0.397 -1.0960 -2.7707  1.5012
+    1SOL     OW 1425   2.199   0.232   1.105 -0.3162  0.6451  0.4931
+    1SOL    HW1 1426   2.210   0.141   1.078  0.4171  1.0515 -0.6112
+    1SOL    HW2 1427   2.157   0.226   1.191  2.2305 -0.8176  1.7420
+    1SOL     OW 1428   1.167   1.600   2.123 -0.7167  0.1981  0.0028
+    1SOL    HW1 1429   1.142   1.653   2.047 -1.3651  0.3597  0.3188
+    1SOL    HW2 1430   1.249   1.558   2.097 -1.0185  0.1127 -0.8504
+    1SOL     OW 1431   1.466   3.071   0.322 -0.5605 -0.5439 -0.5982
+    1SOL    HW1 1432   1.512   3.073   0.406  1.9173  2.2620 -1.8383
+    1SOL    HW2 1433   1.408   3.147   0.324 -1.3666 -1.1298 -1.0151
+    1SOL     OW 1434   0.274   2.608   0.656 -0.2345 -0.3183  0.0546
+    1SOL    HW1 1435   0.298   2.686   0.606  0.1475 -1.5152 -1.7368
+    1SOL    HW2 1436   0.209   2.639   0.720 -2.2792  1.0232 -2.4595
+    1SOL     OW 1437   2.170   2.653   0.012 -0.3374  0.4943 -0.0618
+    1SOL    HW1 1438   2.229   2.687   0.079 -3.4335  1.0036  2.6391
+    1SOL    HW2 1439   2.132   2.731  -0.028 -0.0962  0.1712 -0.9375
+    1SOL     OW 1440   0.292   1.756   1.565 -0.2463 -0.3469  0.3830
+    1SOL    HW1 1441   0.287   1.679   1.621 -1.7857 -0.7902 -0.3010
+    1SOL    HW2 1442   0.386   1.770   1.552  0.0764 -2.2421  0.3486
+    1SOL     OW 1443   1.904   0.899   0.205 -0.0674 -0.2667 -0.0071
+    1SOL    HW1 1444   1.865   0.882   0.291  1.4928  1.4753  1.1361
+    1SOL    HW2 1445   1.996   0.872   0.215 -0.2694 -1.7263 -1.7411
+    1SOL     OW 1446   1.345   0.456   0.764  0.3139 -0.2314 -0.5598
+    1SOL    HW1 1447   1.268   0.400   0.760  0.6575 -0.6536 -1.9820
+    1SOL    HW2 1448   1.418   0.396   0.782  0.3212  0.1637  0.7917
+    1SOL     OW 1449   2.426   0.136   1.672 -0.2058 -0.1288 -0.2549
+    1SOL    HW1 1450   2.414   0.107   1.763 -2.4236  0.1896 -0.3889
+    1SOL    HW2 1451   2.353   0.095   1.625  0.9779 -0.3887 -1.9484
+    1SOL     OW 1452   0.528   0.738   0.245  0.6357 -0.3375 -0.0247
+    1SOL    HW1 1453   0.552   0.806   0.308 -0.0245  0.1098 -0.2576
+    1SOL    HW2 1454   0.478   0.783   0.178 -1.2717 -1.3021  0.6596
+    1SOL     OW 1455   2.245   2.238   2.211  0.2566  0.2528  0.1789
+    1SOL    HW1 1456   2.227   2.175   2.280  1.6244 -0.0807  0.2682
+    1SOL    HW2 1457   2.214   2.196   2.131  1.0397 -0.5058  0.2579
+    1SOL     OW 1458   1.021   0.694   1.011 -0.0887 -0.0335 -0.1213
+    1SOL    HW1 1459   1.035   0.608   1.051 -0.0058  0.0349 -0.0007
+    1SOL    HW2 1460   1.102   0.742   1.027  0.4130 -0.4117 -1.4298
+    1SOL     OW 1461   3.183   1.293   0.018 -0.2815 -0.1660 -0.0133
+    1SOL    HW1 1462   3.210   1.383  -0.002  0.2204 -0.1574  0.6673
+    1SOL    HW2 1463   3.232   1.270   0.096  1.3206 -1.8206 -1.4055
+    1SOL     OW 1464   0.263   1.845   0.442 -0.0127  0.2833  0.1171
+    1SOL    HW1 1465   0.205   1.776   0.411 -1.9880  1.4671  1.0127
+    1SOL    HW2 1466   0.234   1.924   0.396  1.6828  0.7161 -0.3044
+    1SOL     OW 1467   2.336   2.267   0.449 -0.1011 -0.0651  0.1192
+    1SOL    HW1 1468   2.400   2.232   0.387  0.1817 -1.2832  1.0611
+    1SOL    HW2 1469   2.280   2.192   0.471 -0.2720  0.3705  1.2335
+    1SOL     OW 1470   1.631   0.331   0.744  0.1349  0.4652  0.4785
+    1SOL    HW1 1471   1.681   0.404   0.706  0.5003  0.2557  0.5533
+    1SOL    HW2 1472   1.671   0.316   0.829 -0.2585  0.4971  0.6693
+    1SOL     OW 1473   1.920   1.347   0.645  0.3045  0.3998 -0.0085
+    1SOL    HW1 1474   1.845   1.288   0.652  0.0419  0.7957  0.6559
+    1SOL    HW2 1475   1.994   1.290   0.627  0.2810 -0.3039  1.8380
+    1SOL     OW 1476   1.883   1.919   0.423  0.0825 -0.1492  0.2537
+    1SOL    HW1 1477   1.793   1.893   0.443  0.2839 -0.9975  0.0932
+    1SOL    HW2 1478   1.874   1.999   0.372 -0.4779  1.5768  2.8397
+    1SOL     OW 1479   1.858   0.876   2.080  0.3241  1.0633 -0.1440
+    1SOL    HW1 1480   1.925   0.853   2.015 -0.0052  1.9769 -0.8203
+    1SOL    HW2 1481   1.776   0.878   2.030 -0.5030 -1.4710  0.9291
+    1SOL     OW 1482   2.303   1.989   1.807  0.1369  0.3065  0.4009
+    1SOL    HW1 1483   2.301   2.063   1.746  0.4006 -0.3388 -0.4284
+    1SOL    HW2 1484   2.250   1.921   1.764 -1.1500  0.4208  1.7309
+    1SOL     OW 1485   0.987   1.890   1.992  0.6721 -0.3076  0.1242
+    1SOL    HW1 1486   0.925   1.885   2.064  1.4058 -1.4362  0.6951
+    1SOL    HW2 1487   1.066   1.930   2.029  0.8523 -0.3580 -0.1938
+    1SOL     OW 1488   1.930   2.207   0.915  0.7285  0.1880  0.0602
+    1SOL    HW1 1489   1.985   2.285   0.922 -1.3047  1.9946 -2.3995
+    1SOL    HW2 1490   1.980   2.148   0.858  0.0027  2.0915 -2.7427
+    1SOL     OW 1491   1.165   3.211   0.652 -0.4178  0.4692  0.7941
+    1SOL    HW1 1492   1.162   3.116   0.667 -2.2981  0.7613  2.9110
+    1SOL    HW2 1493   1.103   3.226   0.580  0.4449  0.0455 -0.0519
+    1SOL     OW 1494   0.469   0.573   0.442  1.0484  0.3376  0.1046
+    1SOL    HW1 1495   0.496   0.604   0.355  0.7700 -1.6779 -0.7602
+    1SOL    HW2 1496   0.387   0.618   0.459  1.9811  2.0982  0.1478
+    1SOL     OW 1497   2.504   0.600   2.017  0.7616  0.2368  0.8859
+    1SOL    HW1 1498   2.457   0.523   2.048 -1.5101 -0.0555 -2.6205
+    1SOL    HW2 1499   2.547   0.571   1.936  4.3135  1.4357  2.1579
+    1SOL     OW 1500   1.624   2.895   1.827  0.4979 -0.4776 -0.1320
+    1SOL    HW1 1501   1.686   2.879   1.756 -0.1850 -0.3639 -0.7637
+    1SOL    HW2 1502   1.678   2.903   1.905  1.2347 -0.9091 -0.5943
+    1SOL     OW 1503   1.343   2.086   1.189  0.5505  0.1593  0.2680
+    1SOL    HW1 1504   1.426   2.131   1.176  0.8074  0.5475  2.7840
+    1SOL    HW2 1505   1.285   2.154   1.224 -1.5067  0.3935 -3.1094
+    1SOL     OW 1506   2.634   0.541   0.563 -0.6443  0.2853  0.2808
+    1SOL    HW1 1507   2.680   0.613   0.607  0.9402  0.2717 -1.2443
+    1SOL    HW2 1508   2.634   0.566   0.471 -1.4017 -0.9780 -0.0793
+    1SOL     OW 1509   1.922   2.211   0.525  0.7077  0.1212 -0.2886
+    1SOL    HW1 1510   1.997   2.154   0.504  1.4905  1.0269 -0.0317
+    1SOL    HW2 1511   1.962   2.290   0.562 -0.4272  0.2092  0.8200
+    1SOL     OW 1512   0.671   1.907   0.393  0.0112 -0.5679 -0.4241
+    1SOL    HW1 1513   0.649   1.997   0.419  1.3468 -0.2917 -0.1697
+    1SOL    HW2 1514   0.587   1.865   0.380 -0.6851  0.2996  0.9438
+    1SOL     OW 1515   0.409   2.697   2.241  0.4252 -0.3183 -0.1753
+    1SOL    HW1 1516   0.486   2.709   2.297 -0.7661  0.3686  1.3849
+    1SOL    HW2 1517   0.397   2.782   2.198 -0.4032  0.1405  0.8924
+    1SOL     OW 1518   1.417   0.663   0.968  0.0954 -0.0082  0.1617
+    1SOL    HW1 1519   1.460   0.732   0.917  0.3227 -0.7914 -0.7320
+    1SOL    HW2 1520   1.411   0.589   0.908  0.5413 -1.0271  1.3248
+    1SOL     OW 1521   0.347   0.588   1.380 -0.4665 -0.9578  0.6233
+    1SOL    HW1 1522   0.270   0.534   1.397 -1.9623  1.4078  1.9769
+    1SOL    HW2 1523   0.381   0.609   1.467 -0.5104  0.9607  0.2280
+    1SOL     OW 1524   1.943   2.730   2.086 -0.0459  0.8591 -0.6516
+    1SOL    HW1 1525   2.004   2.718   2.159 -0.1564  1.9529 -0.3613
+    1SOL    HW2 1526   1.994   2.705   2.009 -0.1161 -0.8779 -0.1691
+    1SOL     OW 1527   2.881   1.221   0.121 -0.1011  0.7120 -0.3959
+    1SOL    HW1 1528   2.946   1.244   0.055 -0.6297 -0.7863 -1.4806
+    1SOL    HW2 1529   2.919   1.145   0.166 -1.5858 -1.0130 -1.9022
+    1SOL     OW 1530   1.665   0.537   0.080  0.0287 -0.1181 -0.0233
+    1SOL    HW1 1531   1.716   0.507   0.155 -1.0441  0.4192  0.9653
+    1SOL    HW2 1532   1.684   0.474   0.011  0.0440 -1.3948  1.1049
+    1SOL     OW 1533   0.865   3.192   1.186  0.2150 -0.2518  0.5054
+    1SOL    HW1 1534   0.865   3.273   1.135  0.7902 -0.6225 -0.0962
+    1SOL    HW2 1535   0.948   3.194   1.233  0.7895 -1.0554 -0.4408
+    1SOL     OW 1536   2.317   1.879   0.466 -0.1306  0.5155  0.3543
+    1SOL    HW1 1537   2.393   1.923   0.504  0.6983  0.9798 -1.7239
+    1SOL    HW2 1538   2.323   1.789   0.499  0.6173  0.8508  1.1772
+    1SOL     OW 1539   0.884   1.362   1.454  0.0466  0.0540 -0.0801
+    1SOL    HW1 1540   0.958   1.415   1.425 -0.9931  1.6048  0.0017
+    1SOL    HW2 1541   0.853   1.319   1.374  0.9102 -0.4778 -0.1410
+    1SOL     OW 1542   1.614   0.908   1.096 -0.0853  0.2056  0.3070
+    1SOL    HW1 1543   1.647   0.914   1.007 -1.5422 -2.2527 -0.4932
+    1SOL    HW2 1544   1.551   0.980   1.104 -0.0272  0.3726 -0.6728
+    1SOL     OW 1545   2.881   0.638   2.006  0.4156 -0.0575  0.1299
+    1SOL    HW1 1546   2.826   0.599   1.938  1.1401 -1.6680  0.4034
+    1SOL    HW2 1547   2.843   0.606   2.088  0.4865  0.5691  0.4083
+    1SOL     OW 1548   0.294   1.013   1.545  0.2416  0.0493  0.0249
+    1SOL    HW1 1549   0.263   1.092   1.591 -0.2828 -1.0765  1.7244
+    1SOL    HW2 1550   0.217   0.956   1.540  0.8371 -0.7512 -0.2939
+    1SOL     OW 1551   0.805   0.803   1.172 -0.1628  0.1427  0.4587
+    1SOL    HW1 1552   0.891   0.765   1.153 -0.5149 -0.8951  0.8956
+    1SOL    HW2 1553   0.778   0.763   1.254  0.1168  2.5092  1.7945
+    1SOL     OW 1554   3.081   2.688   0.382 -0.1245  0.0533  0.2153
+    1SOL    HW1 1555   3.142   2.738   0.328  0.4674 -0.1904  0.6460
+    1SOL    HW2 1556   3.131   2.667   0.462 -0.2812 -1.4155 -0.0441
+    1SOL     OW 1557   1.788   0.325   1.476 -0.7699 -1.0156 -0.5824
+    1SOL    HW1 1558   1.831   0.409   1.489 -0.2266 -1.2036 -1.0601
+    1SOL    HW2 1559   1.734   0.337   1.398 -1.7141 -0.7380  0.1023
+    1SOL     OW 1560   1.459   1.579   1.985  0.0882  0.4771 -0.0072
+    1SOL    HW1 1561   1.475   1.490   2.018  1.9536  1.4246  1.8061
+    1SOL    HW2 1562   1.479   1.573   1.892  1.1740 -0.7866  0.2673
+    1SOL     OW 1563   1.997   2.540   1.613  0.2057  0.2777 -0.2594
+    1SOL    HW1 1564   2.088   2.545   1.585  0.1258 -0.5278 -0.6734
+    1SOL    HW2 1565   1.949   2.515   1.534 -0.1468 -1.0719  0.3602
+    1SOL     OW 1566   1.610   1.741   1.170 -0.6309 -0.1264 -0.1269
+    1SOL    HW1 1567   1.673   1.692   1.117 -0.0690  1.1964 -0.7203
+    1SOL    HW2 1568   1.563   1.795   1.107  0.5051  1.9666  0.7297
+    1SOL     OW 1569   2.889   1.083   1.155 -0.0523 -0.0114 -0.1457
+    1SOL    HW1 1570   2.812   1.131   1.123  0.6594  0.1791 -1.6533
+    1SOL    HW2 1571   2.942   1.069   1.077  1.8769  0.6149  0.9993
+    1SOL     OW 1572   1.690   1.156   1.347 -0.2741  0.2625 -0.7730
+    1SOL    HW1 1573   1.618   1.215   1.323 -3.0002 -2.0443  1.0204
+    1SOL    HW2 1574   1.692   1.091   1.277  1.8074  1.5993 -2.0484
+    1SOL     OW 1575   0.582   0.354   2.173 -0.0895 -0.2953 -0.0603
+    1SOL    HW1 1576   0.520   0.421   2.200 -0.2384 -0.4142 -0.1036
+    1SOL    HW2 1577   0.611   0.313   2.255 -2.9909 -2.8736 -0.1180
+    1SOL     OW 1578   2.382   3.046   1.877 -0.1420 -0.6303  0.3582
+    1SOL    HW1 1579   2.366   3.138   1.858 -0.7585  0.1611  4.0664
+    1SOL    HW2 1580   2.475   3.042   1.902 -0.3239 -0.8510  1.0098
+    1SOL     OW 1581   0.061   2.146   1.293  0.1494 -0.0050 -0.0572
+    1SOL    HW1 1582   0.087   2.228   1.336  1.5591 -0.1620 -0.5684
+    1SOL    HW2 1583   0.030   2.173   1.207 -1.5141  0.1845  0.5593
+    1SOL     OW 1584   0.047   0.107   0.163 -0.2192 -0.1315  0.4460
+    1SOL    HW1 1585   0.052   0.045   0.236 -1.5632 -0.3574  0.3608
+    1SOL    HW2 1586  -0.011   0.066   0.100 -1.0593  1.1512  0.3492
+    1SOL     OW 1587   0.269   0.100   1.675  0.4302 -0.3150 -0.2243
+    1SOL    HW1 1588   0.358   0.129   1.657  0.4543 -1.1949 -1.7080
+    1SOL    HW2 1589   0.263   0.100   1.770  2.0592 -0.3529 -0.0893
+    1SOL     OW 1590   2.335   0.305   0.382  0.3299  0.1633 -0.0795
+    1SOL    HW1 1591   2.388   0.250   0.440  0.3644 -0.6690 -0.8697
+    1SOL    HW2 1592   2.350   0.394   0.413  3.1458  0.1175 -0.9751
+    1SOL     OW 1593   2.033   1.629   1.453 -0.0875 -0.0313 -0.0963
+    1SOL    HW1 1594   2.103   1.563   1.461 -1.0023 -1.1378 -0.8811
+    1SOL    HW2 1595   1.972   1.591   1.389 -0.7117  1.5325 -0.4656
+    1SOL     OW 1596   2.557   0.889   1.755 -0.4005  0.3754  0.1395
+    1SOL    HW1 1597   2.589   0.977   1.737 -0.4744  1.0309  2.8013
+    1SOL    HW2 1598   2.633   0.832   1.744  0.1286  1.0509  0.2723
+    1SOL     OW 1599   0.713   2.278   1.305  0.2757  0.3525  0.2883
+    1SOL    HW1 1600   0.628   2.322   1.296  0.6412  0.7477 -2.0709
+    1SOL    HW2 1601   0.696   2.187   1.279  0.3459  0.1419  0.9765
+    1SOL     OW 1602   1.927   0.119   0.789 -0.3278  0.1813  0.2692
+    1SOL    HW1 1603   2.021   0.116   0.771 -0.5636  0.4300 -1.1415
+    1SOL    HW2 1604   1.918   0.185   0.857  0.3814  1.3995 -0.7639
+    1SOL     OW 1605   2.215   1.550   2.080  0.0641  0.3500 -0.0704
+    1SOL    HW1 1606   2.257   1.633   2.106  0.7596 -0.6086  2.0700
+    1SOL    HW2 1607   2.160   1.527   2.154  0.1135 -1.2592 -0.4947
+    1SOL     OW 1608   2.484   1.566   0.917  0.0913  0.6196 -0.3423
+    1SOL    HW1 1609   2.482   1.476   0.950 -1.3746  1.6075  2.6769
+    1SOL    HW2 1610   2.394   1.585   0.894  0.4389  1.2419 -1.2270
+    1SOL     OW 1611   2.719   1.316   0.782  0.1085  0.1511 -0.1330
+    1SOL    HW1 1612   2.785   1.249   0.767  1.3660  1.4089 -0.4113
+    1SOL    HW2 1613   2.636   1.274   0.760  1.0362 -0.7582 -2.0667
+    1SOL     OW 1614   3.158   1.388   2.049 -0.5733  0.1692  0.0522
+    1SOL    HW1 1615   3.131   1.296   2.041  0.4105 -0.1580  0.3896
+    1SOL    HW2 1616   3.234   1.386   2.106 -0.8602  1.2673  0.5043
+    1SOL     OW 1617   2.896   1.528   1.361  0.2455  0.1345  0.6413
+    1SOL    HW1 1618   2.941   1.447   1.338  1.1616  0.6764  0.4759
+    1SOL    HW2 1619   2.957   1.597   1.336 -1.1269  0.9406 -0.6256
+    1SOL     OW 1620   0.178   1.560   1.727  0.3674  0.1550  0.2283
+    1SOL    HW1 1621   0.200   1.470   1.750  0.2209  0.1872  0.5060
+    1SOL    HW2 1622   0.088   1.571   1.759  0.8036  0.7757  1.3013
+    1SOL     OW 1623   2.818   2.973   1.701  0.2266 -0.6177  0.3212
+    1SOL    HW1 1624   2.904   2.939   1.727 -0.4732 -1.1862  2.0634
+    1SOL    HW2 1625   2.775   2.898   1.659  0.4775 -0.3998 -0.3415
+    1SOL     OW 1626   1.113   2.840   1.270  0.4159 -0.3705 -0.1691
+    1SOL    HW1 1627   1.180   2.891   1.317  2.0632 -0.8944 -1.8474
+    1SOL    HW2 1628   1.159   2.763   1.238 -1.2553 -1.2548 -0.5629
+    1SOL     OW 1629   2.062   1.287   1.612  0.3112  0.5371  1.1586
+    1SOL    HW1 1630   2.032   1.241   1.690  0.1246 -1.0396  0.2158
+    1SOL    HW2 1631   2.143   1.330   1.639  0.2459  0.0179  2.2252
+    1SOL     OW 1632   2.528   2.951   2.244  0.0605  0.2474  0.3330
+    1SOL    HW1 1633   2.563   2.885   2.305  0.0711  0.4274  0.5244
+    1SOL    HW2 1634   2.516   2.904   2.162 -0.5493 -0.1497  0.6460
+    1SOL     OW 1635   2.595   1.993   1.094  0.2299  0.1897 -0.3915
+    1SOL    HW1 1636   2.675   1.944   1.112 -0.4100 -0.3106  1.3245
+    1SOL    HW2 1637   2.552   1.943   1.024  0.7287 -0.3491 -0.3253
+    1SOL     OW 1638   2.060   1.797   0.234  0.7694  0.1632 -0.2038
+    1SOL    HW1 1639   2.003   1.862   0.275 -1.4755 -2.1080  0.5268
+    1SOL    HW2 1640   2.031   1.793   0.143 -0.0045 -0.6522  0.0560
+    1SOL     OW 1641   2.953   1.228   0.476 -0.2905 -0.0479 -0.0315
+    1SOL    HW1 1642   2.857   1.231   0.471 -0.2934 -1.1322 -0.9596
+    1SOL    HW2 1643   2.977   1.146   0.433  0.9592 -0.7156  1.7895
+    1SOL     OW 1644   0.068   2.907   1.905 -0.2395  0.6166 -0.1719
+    1SOL    HW1 1645   0.158   2.875   1.903 -0.1445  0.9095 -1.1320
+    1SOL    HW2 1646   0.049   2.919   1.998  1.0956  1.5990  0.0034
+    1SOL     OW 1647   2.380   1.147   0.534 -0.0496 -0.6891 -0.1340
+    1SOL    HW1 1648   2.464   1.162   0.490 -0.7335 -0.6923 -1.4972
+    1SOL    HW2 1649   2.318   1.202   0.487 -0.2613  2.1731  3.1098
+    1SOL     OW 1650   2.278   2.765   2.098  0.4587  0.0791 -0.4824
+    1SOL    HW1 1651   2.355   2.792   2.048 -0.1041 -0.5379 -1.7314
+    1SOL    HW2 1652   2.291   2.671   2.112  0.8659  0.3430  1.0306
+    1SOL     OW 1653   0.846   3.120   0.519  0.3575  0.0070 -0.3854
+    1SOL    HW1 1654   0.755   3.127   0.489  0.6685  2.8498 -1.0124
+    1SOL    HW2 1655   0.841   3.066   0.598 -2.1184  1.1348  0.3562
+    1SOL     OW 1656   2.861   0.139   1.147 -0.0167 -0.4710 -0.2091
+    1SOL    HW1 1657   2.815   0.059   1.120  0.4558 -1.4626  1.6632
+    1SOL    HW2 1658   2.941   0.106   1.190  0.4973  1.0415  0.0324
+    1SOL     OW 1659   1.578   3.203   2.250 -0.1366 -0.5526 -0.5325
+    1SOL    HW1 1660   1.483   3.189   2.257 -0.2202 -0.8143 -1.8804
+    1SOL    HW2 1661   1.593   3.217   2.156  1.2931 -1.5458 -0.4800
+    1SOL     OW 1662   2.604   1.512   0.547 -0.6618  0.3141  0.2276
+    1SOL    HW1 1663   2.645   1.586   0.502 -1.0527  1.0647  1.0936
+    1SOL    HW2 1664   2.642   1.512   0.634  1.4534 -2.2224 -0.5545
+    1SOL     OW 1665   0.089   1.614   1.387 -0.3074  0.0214  0.1478
+    1SOL    HW1 1666   0.164   1.603   1.446 -0.7219 -0.7957  0.5394
+    1SOL    HW2 1667   0.070   1.708   1.391 -0.0077  0.0600  0.9154
+    1SOL     OW 1668   0.507   2.887   0.881  0.1028  0.8677 -0.2595
+    1SOL    HW1 1669   0.581   2.872   0.939 -1.0228  1.2919  1.3430
+    1SOL    HW2 1670   0.499   2.806   0.830  0.1932 -0.1241  1.2458
+    1SOL     OW 1671   3.215   0.994   1.656  0.6793 -0.0209  0.0311
+    1SOL    HW1 1672   3.235   0.942   1.578 -1.3255 -0.5773 -0.1831
+    1SOL    HW2 1673   3.132   1.038   1.635 -0.0329 -0.3572  1.9044
+    1SOL     OW 1674   1.449   2.649   1.535  0.0163 -0.1436  0.3353
+    1SOL    HW1 1675   1.416   2.581   1.593 -0.1178  0.6257  1.1884
+    1SOL    HW2 1676   1.447   2.729   1.588  1.6282  0.2529 -0.1351
+    1SOL     OW 1677   0.079   3.003   0.368 -0.5515  0.3503  0.0138
+    1SOL    HW1 1678   0.020   2.928   0.355  0.7416 -0.7609  0.2884
+    1SOL    HW2 1679   0.138   3.000   0.293 -0.8086  1.4385 -0.2487
+    1SOL     OW 1680   1.598   0.428   1.307  0.0063 -0.1891  0.4650
+    1SOL    HW1 1681   1.514   0.430   1.352  0.4030 -0.2760  1.2367
+    1SOL    HW2 1682   1.618   0.521   1.290  0.0611 -0.1272  0.8673
+    1SOL     OW 1683   2.681   2.910   1.110 -0.0109  0.0396  0.5563
+    1SOL    HW1 1684   2.720   2.950   1.187  1.0096 -0.3514  0.2567
+    1SOL    HW2 1685   2.715   2.820   1.109  0.2091  0.1184 -0.4883
+    1SOL     OW 1686   1.727   2.389   2.147  0.2163 -0.3130  0.0990
+    1SOL    HW1 1687   1.635   2.366   2.164 -0.2382 -0.5903 -2.4022
+    1SOL    HW2 1688   1.729   2.485   2.153 -0.7947 -0.1048 -1.9929
+    1SOL     OW 1689   2.659   2.854   0.457  0.1993 -0.0865 -0.3692
+    1SOL    HW1 1690   2.629   2.782   0.512 -0.3833  0.0143 -0.5466
+    1SOL    HW2 1691   2.611   2.931   0.489 -0.3649 -0.0804 -1.1899
+    1SOL     OW 1692   2.006   2.980   1.359 -0.0221  0.3246  0.1853
+    1SOL    HW1 1693   2.100   2.995   1.365  0.5551 -2.1520 -1.0155
+    1SOL    HW2 1694   1.988   2.981   1.265 -0.9125 -0.5681  0.3293
+    1SOL     OW 1695   3.182   0.586   1.728  0.0941  0.1975 -0.1154
+    1SOL    HW1 1696   3.193   0.500   1.771 -2.0865 -0.2993 -0.4330
+    1SOL    HW2 1697   3.271   0.616   1.712  0.9322 -1.8044  0.4406
+    1SOL     OW 1698   0.232   0.201   1.328 -0.5489 -0.6939  0.3082
+    1SOL    HW1 1699   0.165   0.161   1.272 -0.2818 -0.1597 -0.4126
+    1SOL    HW2 1700   0.295   0.130   1.344 -1.0141 -1.0567  0.5634
+    1SOL     OW 1701   3.173   2.670   2.122  0.7477 -0.1382  0.2079
+    1SOL    HW1 1702   3.129   2.751   2.147 -0.1177 -1.1447  2.1552
+    1SOL    HW2 1703   3.249   2.666   2.180  1.1445 -0.4096 -0.3276
+    1SOL     OW 1704   1.702   0.552   0.984  0.0603  0.0327 -0.7243
+    1SOL    HW1 1705   1.717   0.618   0.916  0.9089 -0.3559 -0.9354
+    1SOL    HW2 1706   1.683   0.603   1.063  0.1278  0.5134 -1.0141
+    1SOL     OW 1707   3.179   1.012   2.281 -0.0931 -0.0168  0.6892
+    1SOL    HW1 1708   3.102   1.063   2.307 -0.0687  1.8681 -2.3998
+    1SOL    HW2 1709   3.144   0.932   2.243 -0.3867 -0.2028  1.3407
+    1SOL     OW 1710   2.680   0.336   1.074  0.1954 -0.1138  0.2590
+    1SOL    HW1 1711   2.605   0.285   1.042  1.0593 -0.9423 -0.5146
+    1SOL    HW2 1712   2.741   0.270   1.107  2.0602  0.2106 -2.2511
+    1SOL     OW 1713   2.204   0.441   1.915 -0.5895  0.4276 -0.4674
+    1SOL    HW1 1714   2.171   0.510   1.974  1.5035  1.6377 -0.5938
+    1SOL    HW2 1715   2.162   0.361   1.946 -2.6967  1.6612  0.0471
+    1SOL     OW 1716   2.269   3.021   1.351 -0.3988 -0.2165 -0.6372
+    1SOL    HW1 1717   2.351   3.055   1.387 -0.3102  1.0971 -1.9722
+    1SOL    HW2 1718   2.290   2.998   1.261 -1.3934 -0.2998 -0.8559
+    1SOL     OW 1719   2.330   0.422   1.664 -0.7354 -0.1636 -0.2527
+    1SOL    HW1 1720   2.298   0.432   1.753  1.6594 -0.3832  0.7191
+    1SOL    HW2 1721   2.335   0.327   1.650 -2.4727 -0.1556 -1.2151
+    1SOL     OW 1722   2.465   0.522   1.452 -0.1401 -0.3576 -0.5465
+    1SOL    HW1 1723   2.431   0.476   1.376 -1.2597  0.6225 -0.6763
+    1SOL    HW2 1724   2.420   0.482   1.526 -1.3350  0.6649 -0.6836
+    1SOL     OW 1725   0.031   2.631   1.115 -0.3045 -0.5109  0.3631
+    1SOL    HW1 1726  -0.037   2.568   1.095  0.7019 -1.2968 -0.7446
+    1SOL    HW2 1727   0.075   2.597   1.193 -0.6196 -0.4604  0.5625
+    1SOL     OW 1728   1.858   1.553   2.025 -0.5318 -0.6474 -0.0203
+    1SOL    HW1 1729   1.767   1.540   2.051 -0.5267 -0.5028  0.0709
+    1SOL    HW2 1730   1.893   1.615   2.088 -0.2377 -1.0476  0.2162
+    1SOL     OW 1731   0.709   0.660   2.134  0.2637  0.2466 -0.3121
+    1SOL    HW1 1732   0.616   0.685   2.140 -0.2878 -1.5018 -1.0007
+    1SOL    HW2 1733   0.755   0.733   2.175 -1.5598  0.0780  2.3102
+    1SOL     OW 1734   1.769   1.392   0.363 -0.5927  0.2969  0.4607
+    1SOL    HW1 1735   1.830   1.323   0.335 -0.2838  0.0402  1.6736
+    1SOL    HW2 1736   1.711   1.405   0.289  0.1206 -0.4032 -0.2414
+    1SOL     OW 1737   2.747   1.615   0.780  0.5431 -0.4014  0.2774
+    1SOL    HW1 1738   2.745   1.664   0.862 -1.1478 -0.2053  0.1644
+    1SOL    HW2 1739   2.749   1.523   0.807  0.1145 -0.3343  0.5605
+    1SOL     OW 1740   1.205   1.181   2.036 -0.1455  0.2431  0.2888
+    1SOL    HW1 1741   1.152   1.102   2.034 -0.6995  0.5731  1.2988
+    1SOL    HW2 1742   1.155   1.244   1.983 -1.2523  0.8264  1.9611
+    1SOL     OW 1743   3.000   2.842   1.385  0.2987  0.7215  0.4434
+    1SOL    HW1 1744   2.936   2.785   1.427  1.1927 -0.8132 -0.1983
+    1SOL    HW2 1745   3.077   2.837   1.441  0.2026  1.7576  0.6764
+    1SOL     OW 1746   0.928   1.906   1.060 -0.5343 -0.0640 -0.1419
+    1SOL    HW1 1747   0.976   1.891   1.142 -1.8610 -0.9500  0.5107
+    1SOL    HW2 1748   0.848   1.952   1.088 -0.7904  0.0216 -0.9973
+    1SOL     OW 1749   2.075   2.455   2.288  0.2163 -0.9661 -0.0306
+    1SOL    HW1 1750   2.143   2.387   2.288 -0.7964 -2.0044 -0.0053
+    1SOL    HW2 1751   2.082   2.497   2.203  0.1557 -1.8304 -0.4692
+    1SOL     OW 1752   2.562   1.711   1.697 -0.1119 -0.3393  0.4729
+    1SOL    HW1 1753   2.555   1.760   1.615 -3.9451 -0.4019  0.5843
+    1SOL    HW2 1754   2.594   1.625   1.671  0.1358  0.0961 -0.7318
+    1SOL     OW 1755   2.217   2.974   0.908  0.3060  0.2992 -0.4288
+    1SOL    HW1 1756   2.265   2.958   0.827  0.6073 -1.8691  0.1205
+    1SOL    HW2 1757   2.127   2.945   0.889  0.0609  1.0173 -0.3823
+    1SOL     OW 1758   2.915   2.046   1.248 -0.2363 -0.0398  0.0578
+    1SOL    HW1 1759   2.928   2.018   1.157 -1.6220  1.2586 -0.5847
+    1SOL    HW2 1760   2.906   1.964   1.297  0.7212 -0.7695 -0.9198
+    1SOL     OW 1761   0.561   2.935   0.607 -0.0617 -0.4602  0.7010
+    1SOL    HW1 1762   0.566   3.030   0.618  3.1920 -0.3767 -0.4339
+    1SOL    HW2 1763   0.622   2.900   0.673  1.0488 -1.5077 -0.8213
+    1SOL     OW 1764   1.782   2.958   2.032  0.0298 -0.1284 -0.0838
+    1SOL    HW1 1765   1.832   3.037   2.053  0.6023  0.0779 -2.0328
+    1SOL    HW2 1766   1.832   2.887   2.073  1.5492  0.1566 -1.3567
+    1SOL     OW 1767   2.227   1.552   0.305  0.7102 -0.3293  0.1042
+    1SOL    HW1 1768   2.170   1.624   0.280  0.5229 -0.5347 -0.0648
+    1SOL    HW2 1769   2.261   1.577   0.391 -2.6018 -1.8949  2.0477
+    1SOL     OW 1770   1.556   0.378   1.789 -0.5061 -0.2986  0.0315
+    1SOL    HW1 1771   1.629   0.434   1.815 -0.2204  0.1255 -1.6182
+    1SOL    HW2 1772   1.504   0.369   1.870  0.8342  0.1687  0.9841
+    1SOL     OW 1773   2.927   0.293   1.745 -0.0455  0.1985  0.1653
+    1SOL    HW1 1774   2.962   0.354   1.680  1.3810 -0.1668  0.5336
+    1SOL    HW2 1775   2.868   0.237   1.697  1.4775 -0.4859 -0.9980
+    1SOL     OW 1776   2.175   0.969   0.998 -0.0094 -0.7294  0.2460
+    1SOL    HW1 1777   2.186   1.053   0.955  0.4451 -0.4482  0.8947
+    1SOL    HW2 1778   2.264   0.937   1.013 -0.1382 -2.6876 -2.5258
+    1SOL     OW 1779   0.051   0.718   0.702 -0.0387 -0.1908 -0.0096
+    1SOL    HW1 1780   0.026   0.807   0.677 -0.2746 -0.0180  0.8107
+    1SOL    HW2 1781  -0.032   0.676   0.725 -0.1668 -1.1899 -2.0642
+    1SOL     OW 1782   1.834   1.580   1.677  0.0230 -0.2169 -0.0746
+    1SOL    HW1 1783   1.924   1.563   1.707 -0.5164 -2.4364  0.5334
+    1SOL    HW2 1784   1.841   1.587   1.582  1.0095  1.1273  0.0716
+    1SOL     OW 1785   2.292   1.535   1.652  0.4419 -0.1541 -0.2459
+    1SOL    HW1 1786   2.357   1.605   1.652  1.5499 -1.1630 -1.1648
+    1SOL    HW2 1787   2.216   1.574   1.696  0.9724  1.6718 -0.8447
+    1SOL     OW 1788   2.108   1.140   0.647  0.1009  0.2762  0.0448
+    1SOL    HW1 1789   2.172   1.102   0.588  0.3499 -2.1218  1.6735
+    1SOL    HW2 1790   2.028   1.089   0.631 -0.4712  1.0805  0.2575
+    1SOL     OW 1791   1.451   1.884   0.355 -0.2215 -0.0019  0.0590
+    1SOL    HW1 1792   1.410   1.956   0.402  1.1255  0.7848  0.0653
+    1SOL    HW2 1793   1.513   1.847   0.418 -0.1714 -0.5138 -0.2867
+    1SOL     OW 1794   3.238   0.605   2.198  0.5636  0.1087 -0.6336
+    1SOL    HW1 1795   3.234   0.533   2.136  0.3929  0.0480 -0.5516
+    1SOL    HW2 1796   3.241   0.562   2.284  0.5394  0.1973 -0.5888
+    1SOL     OW 1797   2.976   0.348   2.036  0.0298  0.0142  0.2386
+    1SOL    HW1 1798   2.910   0.338   1.968  0.3263  2.6298 -0.5430
+    1SOL    HW2 1799   3.008   0.437   2.026  3.5275 -1.0082  0.7501
+    1SOL     OW 1800   2.187   1.117   1.244 -0.1283  0.0354  1.0843
+    1SOL    HW1 1801   2.169   1.045   1.184  2.5203 -0.3895  0.6829
+    1SOL    HW2 1802   2.101   1.151   1.268 -1.4261 -2.7321  0.6680
+    1SOL     OW 1803   3.018   3.023   2.287  0.3695  0.2930 -0.3006
+    1SOL    HW1 1804   3.032   2.984   2.374  0.5482  1.9910  0.4598
+    1SOL    HW2 1805   2.928   3.055   2.289  0.6103  0.9920 -0.4615
+    1SOL     OW 1806   1.787   1.455   1.297 -0.5190  0.7390  0.5023
+    1SOL    HW1 1807   1.694   1.465   1.314 -0.8154 -0.6165 -0.1368
+    1SOL    HW2 1808   1.807   1.365   1.325  0.4895  0.8652  0.2329
+    1SOL     OW 1809   2.367   1.153   1.441  0.3411 -0.0278  0.1213
+    1SOL    HW1 1810   2.288   1.158   1.387  0.1387  0.7171  0.4712
+    1SOL    HW2 1811   2.433   1.200   1.391  0.3012  0.1841  0.2659
+    1SOL     OW 1812   0.246   0.679   0.076 -0.0694 -0.4855 -0.0838
+    1SOL    HW1 1813   0.313   0.741   0.049 -1.0947  0.5935 -0.2553
+    1SOL    HW2 1814   0.195   0.662  -0.003 -1.0404  0.0640  0.4047
+    1SOL     OW 1815   2.278   1.942   1.447 -0.2426  0.5067  0.0197
+    1SOL    HW1 1816   2.207   1.934   1.384 -2.4458 -0.6150  2.4514
+    1SOL    HW2 1817   2.329   2.016   1.416 -2.0161  0.8960 -2.2627
+    1SOL     OW 1818   0.156   1.062   0.759  0.3692  0.1431 -0.8278
+    1SOL    HW1 1819   0.152   1.155   0.736  1.2306  0.3228 -0.2737
+    1SOL    HW2 1820   0.190   1.061   0.849 -1.4633 -0.6127 -0.0737
+    1SOL     OW 1821   1.448   2.199   1.561  0.0723  0.0993 -0.4987
+    1SOL    HW1 1822   1.452   2.278   1.615 -0.2995  0.2036 -0.6228
+    1SOL    HW2 1823   1.508   2.218   1.488 -0.3208  0.4283 -0.7393
+    1SOL     OW 1824   0.855   1.871   0.133 -0.2446  0.1601 -0.0057
+    1SOL    HW1 1825   0.947   1.848   0.129 -0.0750  0.9044 -1.0986
+    1SOL    HW2 1826   0.819   1.817   0.203  0.4664 -2.0772 -1.2441
+    1SOL     OW 1827   1.650   3.232   1.994 -0.3221  0.0061 -0.5457
+    1SOL    HW1 1828   1.566   3.220   1.950 -0.9377 -2.2557  1.0654
+    1SOL    HW2 1829   1.711   3.176   1.946 -0.4531 -0.6462  0.0301
+    1SOL     OW 1830   1.006   1.891   1.673 -0.1873  0.7817 -0.0834
+    1SOL    HW1 1831   1.019   1.901   1.767 -0.3148 -0.9345  0.1472
+    1SOL    HW2 1832   1.089   1.916   1.634  0.2867  0.2927  0.5924
+    1SOL     OW 1833   0.771   2.976   0.245 -0.0107 -0.2067  0.1826
+    1SOL    HW1 1834   0.801   3.025   0.169 -0.0063  0.6022  0.6899
+    1SOL    HW2 1835   0.844   2.917   0.266  0.1405 -0.1583 -0.2058
+    1SOL     OW 1836   0.915   2.702   1.121 -0.2781 -0.0529 -0.7065
+    1SOL    HW1 1837   0.969   2.779   1.140 -0.0624 -0.5326  0.7447
+    1SOL    HW2 1838   0.909   2.656   1.205  0.3757 -2.1242 -1.7541
+    1SOL     OW 1839   2.340   2.303   1.031 -0.0090  0.3491  0.3842
+    1SOL    HW1 1840   2.282   2.287   0.957  0.3796 -1.1147  0.3704
+    1SOL    HW2 1841   2.288   2.285   1.108 -0.3712  1.7407  0.4987
+    1SOL     OW 1842   0.141   2.460   1.844  0.0393  0.2434  0.2831
+    1SOL    HW1 1843   0.147   2.439   1.750  0.8294 -0.9818  0.5766
+    1SOL    HW2 1844   0.065   2.517   1.851 -0.3990 -0.1402 -1.0277
+    1SOL     OW 1845   3.115   0.036   1.281 -0.3984 -0.3461  0.2265
+    1SOL    HW1 1846   3.059  -0.033   1.247  0.3567  0.1148 -2.1391
+    1SOL    HW2 1847   3.177   0.054   1.210  0.5272  1.5567  1.4305
+    1SOL     OW 1848   0.120   2.390   0.572  0.4161  0.0417 -0.3074
+    1SOL    HW1 1849   0.182   2.338   0.623  2.4434  0.9427 -1.7135
+    1SOL    HW2 1850   0.152   2.480   0.580 -0.2091  0.4229 -1.7181
+    1SOL     OW 1851   2.533   1.983   0.658 -0.2306  0.6690 -0.1718
+    1SOL    HW1 1852   2.500   2.066   0.692 -0.2387  0.7681 -0.4173
+    1SOL    HW2 1853   2.619   2.004   0.623  0.6744  0.1580  1.6144
+    1SOL     OW 1854   2.197   1.292   0.397 -0.4630 -0.3190  0.2080
+    1SOL    HW1 1855   2.229   1.246   0.320 -0.1431 -0.9458  0.7064
+    1SOL    HW2 1856   2.190   1.383   0.369  0.1502 -0.4509 -0.4123
+    1SOL     OW 1857   2.727   0.497   1.854 -0.3155 -0.0366  0.1421
+    1SOL    HW1 1858   2.743   0.455   1.769  0.3655  0.3684  0.0657
+    1SOL    HW2 1859   2.694   0.426   1.910  1.3314 -0.8154  0.1749
+    1SOL     OW 1860   1.654   2.117   0.721 -0.1439  0.1252  0.1122
+    1SOL    HW1 1861   1.746   2.135   0.702 -0.0140  0.9147  1.3604
+    1SOL    HW2 1862   1.654   2.030   0.760  0.2214  0.5260  1.0342
+    1SOL     OW 1863   2.892   1.064   0.797  0.1509  0.2985 -0.2829
+    1SOL    HW1 1864   2.977   1.080   0.839  0.4084  0.0184 -0.6940
+    1SOL    HW2 1865   2.858   0.985   0.839  0.6582 -0.2976 -0.9734
+    1SOL     OW 1866   0.948   3.065   2.211  0.8359  0.1089 -0.0515
+    1SOL    HW1 1867   0.967   3.157   2.229 -0.9541  0.7197 -0.9880
+    1SOL    HW2 1868   0.911   3.065   2.123 -2.8060 -0.9180  1.2955
+    1SOL     OW 1869   1.718   1.177   0.943  0.1998 -0.1989 -0.2683
+    1SOL    HW1 1870   1.809   1.174   0.972  1.0282  0.2902 -2.6693
+    1SOL    HW2 1871   1.683   1.256   0.985  0.4286 -1.0648  1.7019
+    1SOL     OW 1872   2.143   2.317   1.261  0.3017 -0.3247  0.0917
+    1SOL    HW1 1873   2.080   2.249   1.287  1.1835 -1.4693 -0.6644
+    1SOL    HW2 1874   2.089   2.394   1.244 -0.6426 -0.5790  1.7867
+    1SOL     OW 1875   0.405   2.515   0.399 -0.0069 -0.2333 -0.3010
+    1SOL    HW1 1876   0.378   2.534   0.489 -2.6176  3.3857 -1.6028
+    1SOL    HW2 1877   0.496   2.546   0.394 -0.4573  1.3744  0.6664
+    1SOL     OW 1878   1.894   3.008   1.604  0.0724  0.6558 -0.6923
+    1SOL    HW1 1879   1.927   3.002   1.514  1.4471 -0.9506 -0.1434
+    1SOL    HW2 1880   1.873   2.917   1.628  1.0329  0.8518  1.0585
+    1SOL     OW 1881   1.203   2.294   1.022 -0.6765 -0.0348  0.0974
+    1SOL    HW1 1882   1.189   2.350   1.099  1.3089  0.8659 -0.1175
+    1SOL    HW2 1883   1.118   2.291   0.978 -0.8756  2.9148  0.0912
+    1SOL     OW 1884   2.382   2.923   1.124 -0.1075  0.2874 -0.4484
+    1SOL    HW1 1885   2.365   2.912   1.030 -0.1761 -0.8706 -0.3236
+    1SOL    HW2 1886   2.476   2.942   1.129  0.4350 -1.9649 -0.6551
+    1SOL     OW 1887   3.005   0.192   2.241  0.0347  0.3066 -0.0225
+    1SOL    HW1 1888   2.987   0.244   2.163  0.6476  2.4664  1.2062
+    1SOL    HW2 1889   2.931   0.209   2.299 -1.1497 -2.3916 -0.5714
+    1SOL     OW 1890   0.838   0.575   0.825  0.8042  0.5920 -0.0894
+    1SOL    HW1 1891   0.762   0.547   0.876 -0.2211  0.4958 -1.6044
+    1SOL    HW2 1892   0.892   0.624   0.888 -1.2480  1.9954  0.6966
+    1SOL     OW 1893   0.958   0.950   0.003  0.2642  0.2892 -0.3099
+    1SOL    HW1 1894   0.904   0.995   0.068 -0.5391 -0.6452 -0.3068
+    1SOL    HW2 1895   1.020   0.898   0.054  0.6550  0.7344 -0.3149
+    1SOL     OW 1896   0.774   0.598   0.212  0.2394  0.8068  0.7161
+    1SOL    HW1 1897   0.724   0.524   0.176  0.5752 -0.4219  2.6484
+    1SOL    HW2 1898   0.710   0.669   0.218 -0.7650 -0.1112  1.1926
+    1SOL     OW 1899   2.592   1.467   1.918  0.1000 -0.3757  0.1680
+    1SOL    HW1 1900   2.575   1.548   1.967  0.3182 -0.5252  0.4987
+    1SOL    HW2 1901   2.666   1.488   1.861  0.0677 -0.2974  0.1563
+    1SOL     OW 1902   0.011   0.067   1.616  0.0719  0.0694  0.1209
+    1SOL    HW1 1903   0.029  -0.009   1.560  0.1251  0.6811 -0.7153
+    1SOL    HW2 1904   0.097   0.093   1.649  0.4046  1.2214 -1.5414
+    1SOL     OW 1905   2.504   0.156   0.949 -0.4416 -0.8220 -0.0505
+    1SOL    HW1 1906   2.501   0.086   0.884  0.5741 -1.7207  0.8275
+    1SOL    HW2 1907   2.471   0.115   1.030 -0.8446  0.0186  0.2181
+    1SOL     OW 1908   0.590   3.191   0.223  0.6289  0.1386  0.0708
+    1SOL    HW1 1909   0.616   3.099   0.233  0.8409  0.1547 -0.3047
+    1SOL    HW2 1910   0.671   3.237   0.203  0.5540  0.4434  0.4641
+    1SOL     OW 1911   3.019   1.482   0.345 -0.4120  0.1828  0.0379
+    1SOL    HW1 1912   2.997   1.394   0.378 -0.9471  0.5215  0.6167
+    1SOL    HW2 1913   2.954   1.498   0.277 -0.0410 -0.0453 -0.3701
+    1SOL     OW 1914   1.126   1.006   1.187 -0.0615 -0.2611  0.4058
+    1SOL    HW1 1915   1.102   0.970   1.272 -0.6917  1.0921  0.8235
+    1SOL    HW2 1916   1.051   0.986   1.131  0.1609 -0.7482  0.2702
+    1SOL     OW 1917   2.244   2.561   1.109 -0.3412 -0.6017  0.1741
+    1SOL    HW1 1918   2.208   2.486   1.062 -0.8988  1.3731 -2.8995
+    1SOL    HW2 1919   2.169   2.597   1.157 -0.3765 -1.2410  0.6113
+    1SOL     OW 1920   0.312   0.265   2.286 -0.1966 -0.2946  0.0334
+    1SOL    HW1 1921   0.222   0.236   2.272 -0.1780 -0.1390 -0.4299
+    1SOL    HW2 1922   0.317   0.350   2.241 -0.1201  0.2058  0.9716
+    1SOL     OW 1923   2.706   1.704   2.181 -0.7079  0.3425 -0.1600
+    1SOL    HW1 1924   2.753   1.677   2.260 -1.9636 -1.3316  0.0662
+    1SOL    HW2 1925   2.664   1.786   2.205 -0.4921  0.2137  0.6760
+    1SOL     OW 1926   1.385   1.520   0.492 -0.2490 -0.1091  0.0536
+    1SOL    HW1 1927   1.336   1.492   0.569 -0.4440  0.0485 -0.0134
+    1SOL    HW2 1928   1.476   1.522   0.522 -0.1650 -1.3298 -0.0925
+    1SOL     OW 1929   2.939   1.405   0.980 -0.5629 -0.1308 -0.0808
+    1SOL    HW1 1930   2.981   1.491   0.983 -1.5563  0.4325 -1.1005
+    1SOL    HW2 1931   2.949   1.377   0.889 -2.0353 -0.1300 -0.2700
+    1SOL     OW 1932   0.538   3.236   0.661  0.1641 -0.2083 -1.2538
+    1SOL    HW1 1933   0.490   3.240   0.743  2.7783 -0.9413  0.4524
+    1SOL    HW2 1934   0.474   3.257   0.594 -1.9264  1.1017  1.0152
+    1SOL     OW 1935   2.872   0.938   1.960 -0.2764  0.7693 -0.6081
+    1SOL    HW1 1936   2.960   0.972   1.941  0.2972 -0.3395 -0.0725
+    1SOL    HW2 1937   2.881   0.843   1.950 -1.9399  0.7657 -2.4961
+    1SOL     OW 1938   2.659   1.255   0.440 -0.4824 -0.1799  0.1297
+    1SOL    HW1 1939   2.627   1.337   0.479 -0.8915  0.0229 -0.6164
+    1SOL    HW2 1940   2.636   1.262   0.348  1.8093  0.0353 -0.5017
+    1SOL     OW 1941   1.296   0.889   1.465  0.0016 -0.0937 -0.0890
+    1SOL    HW1 1942   1.376   0.840   1.482  0.3955  1.1336  1.8618
+    1SOL    HW2 1943   1.230   0.822   1.448  1.5258 -1.1201 -2.5863
+    1SOL     OW 1944   0.182   1.261   1.787 -0.2690  0.2642 -0.1775
+    1SOL    HW1 1945   0.187   1.233   1.878 -0.5889 -1.1585 -0.5720
+    1SOL    HW2 1946   0.097   1.229   1.756 -0.2124  0.8186 -0.9416
+    1SOL     OW 1947   3.203   2.820   0.182 -0.0471 -0.5876 -0.0455
+    1SOL    HW1 1948   3.127   2.839   0.127 -0.4289  0.5969  0.8459
+    1SOL    HW2 1949   3.279   2.844   0.128 -0.3154 -1.2240 -0.7214
+    1SOL     OW 1950   0.781   3.058   0.784  0.5594  0.1250  0.7170
+    1SOL    HW1 1951   0.770   2.986   0.846 -2.5278 -0.7628 -0.6727
+    1SOL    HW2 1952   0.726   3.128   0.818 -0.2658  0.0363 -0.3695
+    1SOL     OW 1953   2.614   0.792   1.178 -0.2367  0.1475 -0.4605
+    1SOL    HW1 1954   2.670   0.721   1.146  0.6214  0.7773 -0.4033
+    1SOL    HW2 1955   2.608   0.778   1.272  0.3166  0.3986 -0.3814
+    1SOL     OW 1956   2.488   2.855   1.505  0.1049 -0.1569 -0.0619
+    1SOL    HW1 1957   2.448   2.789   1.449 -1.4358 -0.2513  1.0773
+    1SOL    HW2 1958   2.560   2.809   1.549 -1.5592 -1.4213  1.4674
+    1SOL     OW 1959   0.395   1.237   2.176 -0.7149  0.2181  0.2657
+    1SOL    HW1 1960   0.378   1.294   2.101  0.3133  0.1990  0.0091
+    1SOL    HW2 1961   0.378   1.149   2.144 -1.8462  0.3323  0.5263
+    1SOL     OW 1962   0.757   0.722   1.407  0.2382  0.0556 -0.1058
+    1SOL    HW1 1963   0.793   0.685   1.488  0.2781  2.9057  1.3022
+    1SOL    HW2 1964   0.662   0.710   1.415  0.3196 -0.7019 -0.2138
+    1SOL     OW 1965   0.611   0.492   0.949 -0.5989  0.3821  0.7164
+    1SOL    HW1 1966   0.574   0.445   1.024  0.9873  0.5461  1.6425
+    1SOL    HW2 1967   0.602   0.585   0.972 -0.6202  0.4496  0.4419
+    1SOL     OW 1968   1.449   1.526   1.042 -0.5469  0.1337 -0.1596
+    1SOL    HW1 1969   1.394   1.466   1.092 -0.0808 -1.0654 -1.0622
+    1SOL    HW2 1970   1.392   1.560   0.973 -0.1286 -1.3305 -1.2735
+    1SOL     OW 1971   0.126   1.331   0.726  0.2434 -0.2081 -0.8154
+    1SOL    HW1 1972   0.159   1.349   0.814  1.0693 -1.3365 -0.8641
+    1SOL    HW2 1973   0.169   1.395   0.670  1.9165 -1.2523 -0.7818
+    1SOL     OW 1974   1.268   0.256   1.134  0.1019  0.4593  0.3803
+    1SOL    HW1 1975   1.199   0.300   1.084 -0.0661 -0.9177 -0.6365
+    1SOL    HW2 1976   1.267   0.301   1.219 -2.3497  0.2224  0.5570
+    1SOL     OW 1977   1.789   0.294   2.062  0.4931 -0.0568 -0.5170
+    1SOL    HW1 1978   1.779   0.310   2.156  1.9841 -0.8695 -0.1718
+    1SOL    HW2 1979   1.724   0.227   2.042 -0.3669  0.6798 -0.2482
+    1SOL     OW 1980   0.854   0.918   2.185  0.2597  0.2285 -0.1346
+    1SOL    HW1 1981   0.852   1.010   2.158  2.2395  0.8442  1.5633
+    1SOL    HW2 1982   0.941   0.887   2.159 -0.7065 -1.4902 -1.5214
+    1SOL     OW 1983   2.718   0.713   0.367  0.2277 -0.5609  0.0111
+    1SOL    HW1 1984   2.726   0.794   0.417 -2.8019  0.0917 -0.3837
+    1SOL    HW2 1985   2.788   0.717   0.302  0.0064  1.8880 -0.1532
+    1SOL     OW 1986   2.142   2.141   1.970  0.0850  0.1677 -0.2346
+    1SOL    HW1 1987   2.213   2.106   1.917 -1.9322 -2.6964 -1.3083
+    1SOL    HW2 1988   2.096   2.201   1.912  0.7586  0.8834 -0.0336
+    1SOL     OW 1989   1.384   1.940   1.888 -0.3553 -0.8409  0.4179
+    1SOL    HW1 1990   1.337   1.889   1.822  0.6932  0.0219 -1.0603
+    1SOL    HW2 1991   1.474   1.908   1.882  0.4429  1.4325 -0.9010
+    1SOL     OW 1992   1.642   1.767   0.521  0.0358 -0.3235  0.4095
+    1SOL    HW1 1993   1.635   1.672   0.531  0.3309 -0.4801 -0.7543
+    1SOL    HW2 1994   1.667   1.798   0.609  3.0072 -1.6583  0.1840
+    1SOL     OW 1995   1.195   2.483   1.344  0.3054  0.1049  0.3174
+    1SOL    HW1 1996   1.236   2.398   1.361  3.8610  1.7138  0.6700
+    1SOL    HW2 1997   1.164   2.511   1.430 -0.0780 -0.4308  0.3612
+    1SOL     OW 1998   1.400   3.166   1.916 -0.6325  0.5751 -0.3456
+    1SOL    HW1 1999   1.375   3.184   1.826 -1.5967 -0.3968 -0.2924
+    1SOL    HW2 2000   1.317   3.163   1.964 -0.2990 -0.8752  0.1925
+    1SOL     OW 2001   0.050   2.410   2.212 -0.5540 -0.3459  0.1707
+    1SOL    HW1 2002  -0.016   2.370   2.269 -0.1965  0.2457  1.0330
+    1SOL    HW2 2003   0.001   2.474   2.160 -0.6727  0.0823  0.7981
+    1SOL     OW 2004   2.958   2.911   2.039 -0.0607 -0.1817 -0.1869
+    1SOL    HW1 2005   2.992   2.915   2.128  1.9616 -0.4885 -0.8900
+    1SOL    HW2 2006   2.911   2.994   2.027 -0.8458 -0.3852  1.3279
+    1SOL     OW 2007   0.418   1.778   0.892  0.3445  0.6964 -0.3871
+    1SOL    HW1 2008   0.352   1.841   0.863  0.9808  1.1834 -0.8088
+    1SOL    HW2 2009   0.455   1.743   0.811 -0.8874 -1.2082 -0.1923
+    1SOL     OW 2010   1.923   2.154   1.328 -0.0248 -0.0298  0.6226
+    1SOL    HW1 2011   1.860   2.082   1.325 -0.0459  0.0255 -1.2136
+    1SOL    HW2 2012   1.902   2.201   1.409 -1.5067 -0.7653  0.6954
+    1SOL     OW 2013   0.212   0.823   1.769  0.1118 -0.1616 -0.3645
+    1SOL    HW1 2014   0.265   0.877   1.710 -1.0564  0.0531 -1.2392
+    1SOL    HW2 2015   0.141   0.880   1.796 -1.4017 -1.3542 -1.6602
+    1SOL     OW 2016   0.841   0.927   1.759  0.2322  0.6345  0.1712
+    1SOL    HW1 2017   0.788   0.906   1.682  1.2986 -1.1108 -0.1396
+    1SOL    HW2 2018   0.805   1.009   1.791 -2.6802 -0.4914  0.0304
+    1SOL     OW 2019   1.516   1.540   1.732 -0.4553  0.6049 -0.4204
+    1SOL    HW1 2020   1.483   1.451   1.726 -0.5549  0.6819 -1.0099
+    1SOL    HW2 2021   1.607   1.535   1.702 -0.0524  0.4801  0.7496
+    1SOL     OW 2022   0.039   2.949   2.169  0.2271  0.3459  0.2322
+    1SOL    HW1 2023   0.063   2.917   2.256  0.9521  1.2972  0.4013
+    1SOL    HW2 2024  -0.046   2.990   2.181 -1.2517 -2.3775 -0.2110
+    1SOL     OW 2025   0.170   0.854   2.264  0.0371  0.3111  0.5488
+    1SOL    HW1 2026   0.085   0.898   2.260 -0.9983 -1.6138  0.5630
+    1SOL    HW2 2027   0.151   0.762   2.246  2.0472 -0.2737  1.1455
+    1SOL     OW 2028   3.153   3.130   0.690 -0.2504 -0.0712 -0.2446
+    1SOL    HW1 2029   3.095   3.074   0.638  0.0269  1.2624 -2.0754
+    1SOL    HW2 2030   3.170   3.206   0.634  2.0000  0.3214  0.8541
+    1SOL     OW 2031   2.024   2.152   1.704 -0.1208  0.4988  0.0349
+    1SOL    HW1 2032   2.099   2.195   1.664  0.2961 -0.5776 -0.3517
+    1SOL    HW2 2033   1.954   2.161   1.640  0.7955 -2.0646 -1.4729
+    1SOL     OW 2034   1.850   1.955   1.031  0.1333 -0.4605 -0.1808
+    1SOL    HW1 2035   1.916   2.023   1.020  0.1876 -0.1983  1.4881
+    1SOL    HW2 2036   1.784   1.973   0.964 -0.4951  2.0376  0.9974
+    1SOL     OW 2037   0.687   1.508   1.160  0.0528  0.8622  0.7390
+    1SOL    HW1 2038   0.674   1.424   1.114  1.2955  1.4602 -0.7834
+    1SOL    HW2 2039   0.601   1.528   1.197  0.0662 -1.8318  2.5209
+    1SOL     OW 2040   1.748   1.133   1.765  0.1331  0.3445 -0.0096
+    1SOL    HW1 2041   1.705   1.064   1.817 -1.3840 -0.3431 -2.0524
+    1SOL    HW2 2042   1.816   1.167   1.823 -0.0809 -1.8119  1.6463
+    1SOL     OW 2043   1.350   2.670   1.220  0.3391  0.0682 -0.0631
+    1SOL    HW1 2044   1.294   2.600   1.254  0.4046 -0.3437 -0.7677
+    1SOL    HW2 2045   1.438   2.644   1.246  0.3732 -0.1684 -0.4030
+    1SOL     OW 2046   1.620   1.817   2.054 -0.0030 -0.2582 -0.1828
+    1SOL    HW1 2047   1.645   1.794   2.144  0.7550 -0.3293 -0.4108
+    1SOL    HW2 2048   1.561   1.746   2.028 -0.1783 -0.2712  0.2347
+    1SOL     OW 2049   2.974   0.210   0.884 -0.1114  0.0580 -0.0486
+    1SOL    HW1 2050   3.020   0.128   0.902 -1.6974 -0.7770  0.4448
+    1SOL    HW2 2051   2.918   0.224   0.961 -1.0707  0.7288 -0.8274
+    1SOL     OW 2052   0.225   0.654   0.510 -0.3518 -0.0965 -0.2678
+    1SOL    HW1 2053   0.244   0.748   0.503  1.8200 -0.5496 -1.4911
+    1SOL    HW2 2054   0.197   0.642   0.600  0.6769  1.5450  0.3225
+    1SOL     OW 2055   2.183   1.208   0.892  0.0534  0.2170 -0.2226
+    1SOL    HW1 2056   2.101   1.223   0.940 -0.8345 -0.3294 -1.5293
+    1SOL    HW2 2057   2.155   1.187   0.803  1.5063 -2.0798 -0.1935
+    1SOL     OW 2058   2.003   2.566   1.891 -0.2749 -0.2561 -0.1260
+    1SOL    HW1 2059   2.005   2.559   1.795 -1.7425  0.7051 -0.2680
+    1SOL    HW2 2060   1.987   2.476   1.921 -0.0129 -0.5337 -0.7997
+    1SOL     OW 2061   1.099   0.837   2.160 -0.5587 -0.5713  0.6969
+    1SOL    HW1 2062   1.123   0.893   2.235 -0.1054  1.1129 -0.6383
+    1SOL    HW2 2063   1.151   0.758   2.171 -0.4921 -0.3565  2.1433
+    1SOL     OW 2064   0.646   1.624   2.285  0.3601  0.3819  0.5433
+    1SOL    HW1 2065   0.651   1.538   2.327  2.6285  0.0213 -0.3572
+    1SOL    HW2 2066   0.595   1.677   2.347 -0.2313 -1.3133  1.5855
+    1SOL     OW 2067   0.882   0.208   1.041  1.0191  0.2267 -0.2677
+    1SOL    HW1 2068   0.937   0.193   0.964  2.8067 -0.6108  1.1023
+    1SOL    HW2 2069   0.793   0.192   1.010  1.3125  2.8327 -2.8784
+    1SOL     OW 2070   3.102   2.066   0.851 -0.3155  0.4297 -0.1409
+    1SOL    HW1 2071   3.166   2.099   0.914 -0.6830  3.1214 -1.0643
+    1SOL    HW2 2072   3.039   2.018   0.904 -1.5283  3.9680  1.9355
+    1SOL     OW 2073   1.746   1.074   0.018  0.2359  0.1079  0.0292
+    1SOL    HW1 2074   1.741   1.005   0.085  1.5767  1.8052  1.9970
+    1SOL    HW2 2075   1.827   1.056  -0.029  0.7466  0.4734  0.7471
+    1SOL     OW 2076   0.296   1.425   0.323  0.0022 -0.1967 -0.5085
+    1SOL    HW1 2077   0.266   1.346   0.278 -0.4772 -0.2320 -0.1345
+    1SOL    HW2 2078   0.294   1.493   0.256  0.5513 -0.5284 -0.8677
+    1SOL     OW 2079   2.271   2.652   0.525  0.0980  0.1671  0.0196
+    1SOL    HW1 2080   2.275   2.590   0.598  1.1691 -0.6143 -0.6828
+    1SOL    HW2 2081   2.249   2.599   0.449 -1.7903  1.0872 -0.1473
+    1SOL     OW 2082   2.552   1.342   0.186 -0.4898 -0.1074 -0.7177
+    1SOL    HW1 2083   2.557   1.376   0.096  0.2542 -0.9305 -1.0105
+    1SOL    HW2 2084   2.466   1.301   0.191 -0.0722 -1.1438 -1.4880
+    1SOL     OW 2085   2.299   2.211   1.660  0.4612 -0.2451 -0.1568
+    1SOL    HW1 2086   2.344   2.259   1.729 -0.3267  0.9357 -0.4430
+    1SOL    HW2 2087   2.286   2.275   1.590 -2.3828 -0.2622  0.2462
+    1SOL     OW 2088   0.311   2.742   1.850  0.9548 -0.1566 -0.1854
+    1SOL    HW1 2089   0.335   2.669   1.907  0.3189 -0.6306 -0.5110
+    1SOL    HW2 2090   0.385   2.802   1.855  0.2660  0.6113  2.4450
+    1SOL     OW 2091   0.376   2.513   1.529  0.4683 -0.5089 -0.3412
+    1SOL    HW1 2092   0.366   2.506   1.624 -0.5788  2.3270 -0.1440
+    1SOL    HW2 2093   0.452   2.571   1.517 -1.0863  1.5020 -1.0592
+    1SOL     OW 2094   1.245   1.986   1.551  0.4838  0.4058  0.1882
+    1SOL    HW1 2095   1.306   2.049   1.590  1.6937  0.5805 -1.8306
+    1SOL    HW2 2096   1.294   1.905   1.546  1.0322  0.8181 -2.4483
+    1SOL     OW 2097   1.749   3.101   0.849 -0.4272 -1.3640 -0.4043
+    1SOL    HW1 2098   1.766   3.188   0.814  1.3758 -1.6393 -0.2986
+    1SOL    HW2 2099   1.740   3.115   0.944 -0.8561 -1.2134 -0.4638
+    1SOL     OW 2100   2.466   1.872   0.892 -0.0388  0.5372  0.2501
+    1SOL    HW1 2101   2.398   1.807   0.875  0.9376 -0.3646 -0.2872
+    1SOL    HW2 2102   2.492   1.904   0.806 -1.1488  2.3745  0.5300
+    1SOL     OW 2103   2.633   1.980   2.113 -0.3370  0.3982  0.1976
+    1SOL    HW1 2104   2.567   1.947   2.053 -0.6131 -1.4924  1.4341
+    1SOL    HW2 2105   2.717   1.957   2.072 -0.5240 -0.9209  0.4958
+    1SOL     OW 2106   3.184   2.091   0.414 -0.2347 -0.3483  0.3734
+    1SOL    HW1 2107   3.115   2.038   0.374 -0.9262  0.4404  0.4885
+    1SOL    HW2 2108   3.154   2.181   0.402  0.1060 -0.0505  1.6277
+    1SOL     OW 2109   2.264   0.349   0.106 -0.0707  0.1221 -0.2303
+    1SOL    HW1 2110   2.176   0.381   0.126  0.1413  1.5147 -1.3541
+    1SOL    HW2 2111   2.287   0.294   0.180 -1.6561  0.2141  0.3650
+    1SOL     OW 2112   2.842   1.749   1.942  0.1182 -0.0241 -0.3802
+    1SOL    HW1 2113   2.790   1.733   2.021  1.9023 -1.5128  0.5473
+    1SOL    HW2 2114   2.886   1.832   1.959 -0.1060  0.0553 -0.1758
+    1SOL     OW 2115   1.209   3.008   1.543  0.4094  0.0058 -0.5670
+    1SOL    HW1 2116   1.261   2.943   1.590  0.3665  0.2652 -0.1504
+    1SOL    HW2 2117   1.251   3.017   1.458  1.1639  0.3482 -0.1703
+    1SOL     OW 2118   3.155   1.697   0.231 -0.2782  0.0932  0.4921
+    1SOL    HW1 2119   3.132   1.611   0.267 -2.6214  0.6587  0.4935
+    1SOL    HW2 2120   3.151   1.686   0.136 -1.3833  0.3645  0.4939
+    1SOL     OW 2121   2.372   2.803   0.220 -0.3284 -0.3438  0.6919
+    1SOL    HW1 2122   2.351   2.763   0.305 -1.1340  1.1971  1.2495
+    1SOL    HW2 2123   2.468   2.811   0.221 -0.2968 -0.7338  1.2589
+    1SOL     OW 2124   0.663   1.026   1.209 -0.2478  0.4638  0.0317
+    1SOL    HW1 2125   0.701   0.938   1.216  0.1684  0.4928 -1.4054
+    1SOL    HW2 2126   0.576   1.018   1.246 -0.6984 -0.8993 -1.2132
+    1SOL     OW 2127   3.227   2.812   1.583 -0.1412 -0.1380  0.0028
+    1SOL    HW1 2128   3.167   2.845   1.651  1.4940 -2.2786  2.7154
+    1SOL    HW2 2129   3.293   2.880   1.573 -1.1212  0.7728 -0.5080
+    1SOL     OW 2130   1.286   3.105   1.021 -0.9088 -0.3949 -0.9633
+    1SOL    HW1 2131   1.356   3.165   0.995 -0.3763  0.1050  1.3526
+    1SOL    HW2 2132   1.281   3.041   0.950  0.3072  0.8828 -2.2668
+    1SOL     OW 2133   0.032   1.397   1.221 -0.0807 -0.3213  0.4733
+    1SOL    HW1 2134  -0.062   1.407   1.207  0.1626  0.0656 -1.2053
+    1SOL    HW2 2135   0.059   1.479   1.262 -0.3041  0.0988 -0.1953
+    1SOL     OW 2136   1.288   0.907   0.628  0.4718  0.0379 -0.1101
+    1SOL    HW1 2137   1.379   0.897   0.654  0.9959  0.6554 -1.5937
+    1SOL    HW2 2138   1.254   0.818   0.624  0.1880 -0.1016  3.0169
+    1SOL     OW 2139   0.591   0.264   1.402 -0.5948 -0.0752 -0.4618
+    1SOL    HW1 2140   0.556   0.236   1.486 -1.3059  0.8374 -0.4366
+    1SOL    HW2 2141   0.685   0.278   1.419 -0.7042 -0.0358  0.1406
+    1SOL     OW 2142   1.397   2.286   0.333 -0.3693  0.5542  0.1591
+    1SOL    HW1 2143   1.396   2.234   0.414 -1.2290  1.7715  0.9593
+    1SOL    HW2 2144   1.474   2.342   0.342 -0.0083  0.1347 -0.2516
+    1SOL     OW 2145   2.234   0.180   0.687 -0.3100 -0.6633 -0.0496
+    1SOL    HW1 2146   2.323   0.157   0.713 -0.5354 -0.6981  0.7082
+    1SOL    HW2 2147   2.220   0.268   0.721 -0.8669 -0.9966  0.6035
+    1SOL     OW 2148   1.997   0.181   0.135 -0.1695 -0.6572  0.1088
+    1SOL    HW1 2149   1.929   0.119   0.110 -0.6666 -0.9325  1.9928
+    1SOL    HW2 2150   1.974   0.262   0.089 -0.6519 -1.2812 -0.7815
+    1SOL     OW 2151   1.252   1.990   0.884  0.7455  0.0845 -0.1147
+    1SOL    HW1 2152   1.218   2.009   0.797  1.0922  0.2124 -0.2231
+    1SOL    HW2 2153   1.245   2.072   0.932  0.6192  0.0320 -0.0420
+    1SOL     OW 2154   2.917   0.158   0.043  0.6786  0.2545 -0.6065
+    1SOL    HW1 2155   2.969   0.127   0.116 -0.0401 -0.6726 -0.4580
+    1SOL    HW2 2156   2.918   0.085  -0.020  0.6262  0.7220 -1.1571
+    1SOL     OW 2157   3.088   3.208   0.940  0.5080 -0.1801  0.5000
+    1SOL    HW1 2158   3.019   3.144   0.957  1.8078 -1.3283  1.7177
+    1SOL    HW2 2159   3.125   3.182   0.856  2.5000 -2.5169  1.9757
+    1SOL     OW 2160   1.796   2.645   0.208 -0.5589  0.0712  0.0388
+    1SOL    HW1 2161   1.715   2.674   0.165 -1.6901 -1.9104  0.7191
+    1SOL    HW2 2162   1.846   2.603   0.138 -1.2419 -0.8741  0.1071
+    1SOL     OW 2163   0.528   2.361   1.796  0.2742 -0.3076 -0.1008
+    1SOL    HW1 2164   0.568   2.284   1.836 -0.7325 -0.6122  0.3531
+    1SOL    HW2 2165   0.513   2.421   1.868  1.4885  0.5317 -0.5223
+    1SOL     OW 2166   0.227   1.609   0.081 -0.2514 -0.2587  0.1987
+    1SOL    HW1 2167   0.282   1.571   0.012 -1.1462 -1.9224  0.3461
+    1SOL    HW2 2168   0.138   1.594   0.051 -0.6477  0.0055  1.2016
+    1SOL     OW 2169   0.720   0.908   0.785  0.0137 -0.1043  0.0605
+    1SOL    HW1 2170   0.668   0.893   0.864  1.7434  0.1379  1.3153
+    1SOL    HW2 2171   0.683   0.848   0.720 -0.2409 -1.7348  1.6348
+    1SOL     OW 2172   2.007   3.033   0.118 -0.3163  0.3144  0.8673
+    1SOL    HW1 2173   1.961   3.115   0.098  0.1490  0.0292 -1.6558
+    1SOL    HW2 2174   1.967   2.968   0.060  1.1123 -0.6474  0.9196
+    1SOL     OW 2175   2.268   2.949   0.021 -0.0126 -0.5402  0.0449
+    1SOL    HW1 2176   2.177   2.957   0.050  0.0475  1.6758 -0.1809
+    1SOL    HW2 2177   2.316   2.919   0.098 -0.9065 -1.7058  0.1698
+    1SOL     OW 2178   0.649   2.660   0.351  0.2189 -0.1484  0.3824
+    1SOL    HW1 2179   0.726   2.648   0.296  1.1757 -2.6475  2.0737
+    1SOL    HW2 2180   0.684   2.690   0.435 -0.7774 -0.0397  0.7758
+    1SOL     OW 2181   2.191   0.999   0.288  0.4844 -0.3488 -0.0192
+    1SOL    HW1 2182   2.187   0.933   0.357 -0.1993 -2.4310 -1.9175
+    1SOL    HW2 2183   2.280   0.993   0.254  0.7307  0.4587  0.4606
+    1SOL     OW 2184   1.351   0.476   1.641 -0.0951 -0.0600  0.4362
+    1SOL    HW1 2185   1.426   0.445   1.691  0.5561 -0.2787 -0.6480
+    1SOL    HW2 2186   1.305   0.535   1.701  0.9629  0.1180  1.0919
+    1SOL     OW 2187   1.317   2.711   0.068  0.0520 -0.4818 -0.1358
+    1SOL    HW1 2188   1.297   2.638   0.127 -1.0181  0.6227  0.9366
+    1SOL    HW2 2189   1.232   2.744   0.041  0.5337 -0.5094 -1.7605
+    1SOL     OW 2190   2.524   0.139   0.526  0.1205 -0.4715  0.1638
+    1SOL    HW1 2191   2.576   0.194   0.585  0.7988 -0.3574 -0.5155
+    1SOL    HW2 2192   2.492   0.068   0.581 -0.3410  0.3245  0.9402
+    1SOL     OW 2193   0.111   2.657   1.394  0.0677 -0.7512  0.2095
+    1SOL    HW1 2194   0.200   2.687   1.408 -0.1678  0.0714  0.0373
+    1SOL    HW2 2195   0.061   2.696   1.466  0.1771 -2.9133  1.5430
+    1SOL     OW 2196   2.969   0.505   0.092  0.1893 -0.2365  0.4279
+    1SOL    HW1 2197   3.053   0.461   0.107 -0.0235 -1.2132 -1.0261
+    1SOL    HW2 2198   2.931   0.458   0.018 -1.6139  0.2539  1.0045
+    1SOL     OW 2199   0.816   2.154   1.845  0.2054 -0.0410 -0.3925
+    1SOL    HW1 2200   0.881   2.198   1.790  1.6211 -0.5665  0.7966
+    1SOL    HW2 2201   0.805   2.068   1.805 -0.7708  0.4779 -1.3266
+    1SOL     OW 2202   0.789   0.025   1.512 -0.0833  0.2543 -0.7893
+    1SOL    HW1 2203   0.766   0.042   1.421  0.2967  0.0654 -0.9189
+    1SOL    HW2 2204   0.826   0.107   1.543 -1.5366  0.7950 -0.3772
+    1SOL     OW 2205   2.179   0.644   0.244  0.1587  0.7441 -0.6189
+    1SOL    HW1 2206   2.226   0.633   0.161  1.0528 -1.3275  0.1083
+    1SOL    HW2 2207   2.230   0.708   0.293  0.5889  0.6898 -0.9953
+    1SOL     OW 2208   2.403   2.376   1.854  0.0973 -0.3313 -0.1383
+    1SOL    HW1 2209   2.387   2.452   1.798  0.7138 -0.9182 -1.1548
+    1SOL    HW2 2210   2.409   2.411   1.943  0.6488  0.8380 -0.6286
+    1SOL     OW 2211   1.710   3.153   1.110  0.0972 -0.9159 -0.4442
+    1SOL    HW1 2212   1.685   3.245   1.115  0.7812 -0.7112 -0.7722
+    1SOL    HW2 2213   1.671   3.114   1.188 -0.6455 -0.4620 -0.5792
+    1SOL     OW 2214   0.660   0.920   0.404 -0.1810  0.5257  0.3283
+    1SOL    HW1 2215   0.734   0.898   0.460 -0.4102 -0.4089  0.2775
+    1SOL    HW2 2216   0.606   0.979   0.457  0.2505  0.6746  0.6107
+    1SOL     OW 2217   0.583   2.509   2.107 -0.4011  0.0149  0.3203
+    1SOL    HW1 2218   0.488   2.504   2.108 -0.3901 -0.4160 -0.4918
+    1SOL    HW2 2219   0.610   2.457   2.183 -0.7979 -0.1715  0.3383
+    1SOL     OW 2220   2.793   1.479   0.163  0.0836 -0.5436  0.2429
+    1SOL    HW1 2221   2.809   1.387   0.146  1.5042 -0.0921 -1.1188
+    1SOL    HW2 2222   2.698   1.488   0.162 -0.0487 -1.8236 -0.6715
+    1SOL     OW 2223   1.667   3.159   1.597  0.0824  0.2665  0.2069
+    1SOL    HW1 2224   1.739   3.097   1.587  1.0933  1.6279 -1.5558
+    1SOL    HW2 2225   1.703   3.230   1.650  1.2282  2.4362 -3.1323
+    1SOL     OW 2226   2.852   3.194   0.693  0.1036  0.1400  0.9686
+    1SOL    HW1 2227   2.855   3.195   0.789  0.5036  0.7734  0.9584
+    1SOL    HW2 2228   2.880   3.282   0.667 -0.2822  0.0722  0.2739
+    1SOL     OW 2229   1.925   2.728   1.362  0.2656 -0.1239  0.1765
+    1SOL    HW1 2230   1.831   2.744   1.364  0.2389 -0.3168  1.4448
+    1SOL    HW2 2231   1.965   2.815   1.356  0.0199  0.0920  1.3890
+    1SOL     OW 2232   0.816   0.068   0.116 -0.1961 -0.2299 -0.6870
+    1SOL    HW1 2233   0.878   0.134   0.147 -0.0807 -0.5874 -0.1387
+    1SOL    HW2 2234   0.775   0.108   0.040  0.7858 -0.0375 -1.1244
+    1SOL     OW 2235   1.780   0.579   2.233  0.5683 -0.2019  0.3991
+    1SOL    HW1 2236   1.745   0.522   2.301  0.4400 -0.4145  0.1555
+    1SOL    HW2 2237   1.771   0.667   2.268  0.8921 -0.3401  0.8345
+    1SOL     OW 2238   0.726   1.482   1.633 -0.2474 -0.1696 -0.0925
+    1SOL    HW1 2239   0.795   1.432   1.590 -0.2947  0.2678 -0.6818
+    1SOL    HW2 2240   0.731   1.569   1.594 -0.6643  0.0689  0.3765
+    1SOL     OW 2241   0.191   1.375   0.988 -0.2173 -0.1194 -0.2273
+    1SOL    HW1 2242   0.227   1.341   1.070 -1.2145  0.0899  0.3114
+    1SOL    HW2 2243   0.102   1.401   1.010  0.1300  1.8086 -0.8714
+    1SOL     OW 2244   2.637   1.023   2.093 -0.5850 -0.4575  0.3780
+    1SOL    HW1 2245   2.569   0.971   2.049 -0.7936  0.8742 -0.9839
+    1SOL    HW2 2246   2.715   1.010   2.040 -1.6839  4.1198 -3.0498
+    1SOL     OW 2247   1.716   1.861   0.790 -0.1233  0.2713  0.2799
+    1SOL    HW1 2248   1.778   1.791   0.807  0.3438  0.8487  1.0441
+    1SOL    HW2 2249   1.639   1.838   0.842  0.2799  0.6458  1.0623
+    1SOL     OW 2250   2.763   1.480   1.623  0.0201  0.0344 -0.0999
+    1SOL    HW1 2251   2.682   1.430   1.629 -0.6385  0.9620 -0.9164
+    1SOL    HW2 2252   2.802   1.452   1.539 -0.3299  0.8303 -0.5396
+    1SOL     OW 2253   0.452   0.772   2.245  0.0301  0.4746  0.3603
+    1SOL    HW1 2254   0.364   0.810   2.249  0.6247  2.2670 -1.4227
+    1SOL    HW2 2255   0.502   0.819   2.312 -0.0571  0.4300  0.4555
+    1SOL     OW 2256   0.072   2.469   0.047 -0.3082 -0.2585  0.0920
+    1SOL    HW1 2257   0.043   2.547   0.000  0.0896 -0.7072 -0.9255
+    1SOL    HW2 2258   0.155   2.495   0.088 -0.0290 -0.2180 -0.4836
+    1SOL     OW 2259   1.025   0.291   0.143  0.0551 -0.3148  0.7214
+    1SOL    HW1 2260   1.029   0.336   0.227 -0.3440 -0.5788  0.8821
+    1SOL    HW2 2261   1.029   0.361   0.078  1.1258 -0.1457  0.9395
+    1SOL     OW 2262   2.154   0.843   1.411 -0.5171  0.1565 -0.2113
+    1SOL    HW1 2263   2.230   0.897   1.433 -0.6160  1.3299 -2.4739
+    1SOL    HW2 2264   2.160   0.768   1.470  2.3518  0.2528 -0.2602
+    1SOL     OW 2265   2.120   2.045   0.801 -0.2361  0.3314  0.1870
+    1SOL    HW1 2266   2.087   2.016   0.716 -1.0132 -1.7948  1.1187
+    1SOL    HW2 2267   2.212   2.020   0.802 -0.0785  0.8964 -0.2434
+    1SOL     OW 2268   1.500   0.755   0.160  0.1175 -0.0592  0.2874
+    1SOL    HW1 2269   1.410   0.728   0.144 -0.2056  0.7269  0.7657
+    1SOL    HW2 2270   1.552   0.677   0.140 -0.6106 -0.3364 -0.5791
+    1SOL     OW 2271   1.445   2.717   0.592  0.0582  0.0648 -0.0931
+    1SOL    HW1 2272   1.406   2.667   0.520 -2.0448 -0.2751  1.1901
+    1SOL    HW2 2273   1.511   2.772   0.551 -0.6756 -0.5396 -2.1869
+    1SOL     OW 2274   1.515   2.633   1.887 -0.2292 -0.2947 -0.1950
+    1SOL    HW1 2275   1.572   2.621   1.962  0.2865 -0.6207 -0.6281
+    1SOL    HW2 2276   1.527   2.725   1.862  0.9150 -0.6302 -0.9191
+    1SOL     OW 2277   1.002   1.384   1.947 -0.1370  0.7123 -0.4691
+    1SOL    HW1 2278   1.028   1.473   1.927  1.1170  0.2171 -1.1588
+    1SOL    HW2 2279   0.940   1.392   2.019  1.7592  2.0003  1.1259
+    1SOL     OW 2280   0.319   2.457   2.038  0.0130 -0.2169  0.3903
+    1SOL    HW1 2281   0.250   2.450   1.972 -0.5106 -0.1263  0.9185
+    1SOL    HW2 2282   0.275   2.436   2.120  1.0444 -2.0867  0.5079
+    1SOL     OW 2283   0.800   2.511   1.946  0.0479 -0.0419  0.5310
+    1SOL    HW1 2284   0.720   2.493   1.995  0.3062 -0.9887  0.6292
+    1SOL    HW2 2285   0.871   2.485   2.005  0.3796 -0.6494 -0.1223
+    1SOL     OW 2286   0.185   2.069   0.312 -0.3286 -0.5738  0.2438
+    1SOL    HW1 2287   0.104   2.076   0.362 -0.7897 -0.0876 -0.5500
+    1SOL    HW2 2288   0.205   2.159   0.284 -0.4729 -0.9086 -1.0232
+    1SOL     OW 2289   1.013   1.385   1.060  0.7568 -0.4599  0.1593
+    1SOL    HW1 2290   0.988   1.399   0.969  0.4451  0.0842  0.3261
+    1SOL    HW2 2291   1.047   1.470   1.090  0.9172 -0.6487  0.5312
+    1SOL     OW 2292   1.874   1.769   2.246 -0.1959  0.2723 -0.1564
+    1SOL    HW1 2293   1.802   1.764   2.309 -0.3728  1.2258 -0.2788
+    1SOL    HW2 2294   1.936   1.702   2.275 -1.3329 -0.8860 -0.3188
+    1SOL     OW 2295   1.388   2.872   1.700 -0.4972 -0.3908  0.1329
+    1SOL    HW1 2296   1.460   2.901   1.754  1.2057 -1.5842 -1.3634
+    1SOL    HW2 2297   1.335   2.817   1.757  0.4237 -0.4300  0.9664
+    1SOL     OW 2298   1.200   0.949   0.186 -0.4711 -0.1227 -0.4191
+    1SOL    HW1 2299   1.280   0.999   0.196 -0.3639 -0.4349  0.3438
+    1SOL    HW2 2300   1.147   0.972   0.263 -0.3730 -1.2553  0.0020
+    1SOL     OW 2301   1.088   2.347   0.552  0.0884 -0.4939 -0.1360
+    1SOL    HW1 2302   1.134   2.318   0.631  0.9297  0.7948 -0.1198
+    1SOL    HW2 2303   1.149   2.408   0.510 -0.1913 -1.4044 -1.9739
+    1SOL     OW 2304   1.959   3.179   2.115  0.1353 -0.2004 -0.1691
+    1SOL    HW1 2305   2.040   3.129   2.122 -0.4373 -1.4044 -1.7208
+    1SOL    HW2 2306   1.946   3.192   2.022 -1.3105  0.2232  0.0684
+    1SOL     OW 2307   0.936   2.125   0.148 -0.1619  0.5664 -0.0423
+    1SOL    HW1 2308   0.985   2.105   0.227  0.9230 -0.6414 -0.9678
+    1SOL    HW2 2309   0.871   2.055   0.141 -1.8529  1.9562  0.9788
+    1SOL     OW 2310   1.011   2.333   1.985 -0.4018 -0.7942  0.2975
+    1SOL    HW1 2311   1.018   2.336   1.890 -1.7151  1.6365  0.2175
+    1SOL    HW2 2312   0.970   2.248   2.002  1.1321 -1.9047 -1.1381
+    1SOL     OW 2313   2.070   0.218   2.030  0.0346  0.0562  0.3872
+    1SOL    HW1 2314   2.060   0.173   2.114  1.6900  0.2916  0.7629
+    1SOL    HW2 2315   1.982   0.243   2.005 -0.8306 -2.4217  0.6933
+    1SOL     OW 2316   1.009   2.249   1.704  0.3672 -0.3625  0.1252
+    1SOL    HW1 2317   1.043   2.329   1.664 -0.1932 -0.9182 -1.5293
+    1SOL    HW2 2318   0.984   2.193   1.630  2.2712 -2.7589  1.1337
+    1SOL     OW 2319   1.500   0.275   0.113  0.0397  0.4526 -0.1162
+    1SOL    HW1 2320   1.557   0.305   0.043  0.5394 -0.4079 -0.0863
+    1SOL    HW2 2321   1.559   0.244   0.181 -0.4508  0.5536  0.3661
+    1SOL     OW 2322   2.427   1.311   0.994 -0.2183  0.0317  0.4282
+    1SOL    HW1 2323   2.458   1.263   0.918 -1.4351  1.6865 -1.2011
+    1SOL    HW2 2324   2.338   1.279   1.008 -0.1768  0.0950  0.8604
+    1SOL     OW 2325   1.345   0.669   2.170 -0.4941  0.5506  0.0760
+    1SOL    HW1 2326   1.340   0.702   2.080 -1.9929  0.3250  0.0350
+    1SOL    HW2 2327   1.381   0.741   2.220  0.6164  0.5872 -0.7435
+    1SOL     OW 2328   0.315   1.990   0.729  0.0701  0.2560 -0.1298
+    1SOL    HW1 2329   0.330   1.932   0.655  0.1084  1.5081 -1.1477
+    1SOL    HW2 2330   0.223   2.014   0.724  0.0557  0.3071  0.2681
+    1SOL     OW 2331   3.151   2.873   1.171  0.2094  0.2122 -0.0675
+    1SOL    HW1 2332   3.197   2.790   1.155  0.6710  0.0484  1.8281
+    1SOL    HW2 2333   3.085   2.851   1.237 -1.5633  0.8082 -1.5587
+    1SOL     OW 2334   2.557   2.229   2.216  0.3544  0.0153 -0.1418
+    1SOL    HW1 2335   2.553   2.150   2.163  0.7059 -0.5048  0.5938
+    1SOL    HW2 2336   2.482   2.222   2.276 -1.3681  1.6458 -1.9581
+    1SOL     OW 2337   0.006   0.377   2.017 -0.3579  0.1902 -0.0183
+    1SOL    HW1 2338   0.063   0.301   2.018 -1.2106 -0.4746 -0.6621
+    1SOL    HW2 2339  -0.083   0.341   2.015 -0.7658  1.1792 -1.2879
+    1SOL     OW 2340   2.379   1.887   0.161 -0.7051 -0.3247  0.5542
+    1SOL    HW1 2341   2.317   1.876   0.233 -0.4652 -0.1040  0.7962
+    1SOL    HW2 2342   2.398   1.981   0.161 -0.0240 -0.4611  0.7724
+    1SOL     OW 2343   1.774   0.734   0.793 -0.6958  0.0447  0.1504
+    1SOL    HW1 2344   1.858   0.718   0.750  0.0772 -1.6511  2.1090
+    1SOL    HW2 2345   1.791   0.807   0.853 -0.5761 -0.3316  0.5837
+    1SOL     OW 2346   0.269   2.583   0.179  0.3845  0.1045  0.4857
+    1SOL    HW1 2347   0.296   2.580   0.271  1.2809  0.8171  0.2633
+    1SOL    HW2 2348   0.343   2.622   0.134 -0.8528  1.7380 -0.2293
+    1SOL     OW 2349   0.890   2.103   1.441 -0.2605  0.0590 -0.8632
+    1SOL    HW1 2350   0.834   2.178   1.421 -3.0234 -1.0324  1.9310
+    1SOL    HW2 2351   0.835   2.026   1.424  0.1224 -1.0596  2.1807
+    1SOL     OW 2352   0.766   2.472   1.687  0.1915 -0.3195  0.5790
+    1SOL    HW1 2353   0.799   2.462   1.776 -0.1313  0.5372  0.8046
+    1SOL    HW2 2354   0.677   2.438   1.690 -0.9114  2.3957  1.3488
+    1SOL     OW 2355   1.557   0.957   0.316  0.0863  0.2890  0.1027
+    1SOL    HW1 2356   1.640   0.930   0.355 -0.4033 -0.4181  0.7041
+    1SOL    HW2 2357   1.521   0.877   0.278 -2.3214 -0.5675  3.6320
+    1SOL     OW 2358   0.422   0.345   0.299  0.0369  0.0988 -0.0712
+    1SOL    HW1 2359   0.457   0.405   0.365 -0.3185  0.8143 -0.5277
+    1SOL    HW2 2360   0.327   0.351   0.311 -0.0033 -0.2835 -0.2003
+   3.24290   3.24290   2.29308   0.00000   0.00000   0.00000   0.00000   1.62145   1.62145
diff --git a/tests/generator/gromacs/model_devi_case/processed.top b/tests/generator/gromacs/model_devi_case/processed.top
new file mode 100644
index 000000000..02203065d
--- /dev/null
+++ b/tests/generator/gromacs/model_devi_case/processed.top
@@ -0,0 +1,1038 @@
+; Include forcefield parameters
+********************************************************************
+* The original ffamber ports were written by Eric J. Sorin,        *
+* CSU Long Beach, Dept. of Chem & Biochem, and have now been       *
+* integrated with the standard gromacs distribution.               *
+* (Please don't blame Eric for errors we might have introduced.)   *
+* For the implementation/validation, please read/cite:             * 
+* Sorin & Pande (2005). Biophys. J. 88(4), 2472-2493.              *
+* For related material and updates, please consult                 *
+* http://chemistry.csulb.edu/ffamber/                              *
+********************************************************************
+
+
+[ defaults ]
+; nbfunc        comb-rule       gen-pairs       fudgeLJ fudgeQQ
+1               2               yes             0.5     0.8333
+
+[ atomtypes ]
+; name      at.num  mass     charge ptype  sigma      epsilon
+Br          35      79.90    0.0000  A   0.00000e+00  0.00000e+00
+C            6      12.01    0.0000  A   3.39967e-01  3.59824e-01
+CA           6      12.01    0.0000  A   3.39967e-01  3.59824e-01
+CB           6      12.01    0.0000  A   3.39967e-01  3.59824e-01
+CC           6      12.01    0.0000  A   3.39967e-01  3.59824e-01
+CK           6      12.01    0.0000  A   3.39967e-01  3.59824e-01
+CM           6      12.01    0.0000  A   3.39967e-01  3.59824e-01
+CN           6      12.01    0.0000  A   3.39967e-01  3.59824e-01
+CQ           6      12.01    0.0000  A   3.39967e-01  3.59824e-01
+CR           6      12.01    0.0000  A   3.39967e-01  3.59824e-01
+CT           6      12.01    0.0000  A   3.39967e-01  4.57730e-01
+CV           6      12.01    0.0000  A   3.39967e-01  3.59824e-01
+CW           6      12.01    0.0000  A   3.39967e-01  3.59824e-01
+C*           6      12.01    0.0000  A   3.39967e-01  3.59824e-01
+C0          20      40.08    0.0000  A   3.05240e-01  1.92376e+00
+F            9      19.00    0.0000  A   3.11815e-01  2.55224e-01
+H            1       1.008   0.0000  A   1.06908e-01  6.56888e-02
+HC           1       1.008   0.0000  A   2.64953e-01  6.56888e-02
+H1           1       1.008   0.0000  A   2.47135e-01  6.56888e-02
+H2           1       1.008   0.0000  A   2.29317e-01  6.56888e-02
+H3           1       1.008   0.0000  A   2.11499e-01  6.56888e-02
+HA           1       1.008   0.0000  A   2.59964e-01  6.27600e-02
+H4           1       1.008   0.0000  A   2.51055e-01  6.27600e-02
+H5           1       1.008   0.0000  A   2.42146e-01  6.27600e-02
+HO           1       1.008   0.0000  A   0.00000e+00  0.00000e+00
+HS           1       1.008   0.0000  A   1.06908e-01  6.56888e-02
+HW           1       1.008   0.0000  A   0.00000e+00  0.00000e+00
+HP           1       1.008   0.0000  A   1.95998e-01  6.56888e-02
+I           53     126.9     0.0000  A   4.18722e-01  1.67360e+00
+Cl          17      35.45    0.0000  A   4.40104e-01  4.18400e-01
+Na          11      22.99    0.0000  A   3.32840e-01  1.15897e-02
+IB           0     131.0     0.0000  A   8.90899e-01  4.18400e-01
+MG          12      24.305   0.0000  A   1.41225e-01  3.74342e+00
+N            7      14.01    0.0000  A   3.25000e-01  7.11280e-01
+NA           7      14.01    0.0000  A   3.25000e-01  7.11280e-01
+NB           7      14.01    0.0000  A   3.25000e-01  7.11280e-01
+NC           7      14.01    0.0000  A   3.25000e-01  7.11280e-01
+N2           7      14.01    0.0000  A   3.25000e-01  7.11280e-01
+N3           7      14.01    0.0000  A   3.25000e-01  7.11280e-01
+N*           7      14.01    0.0000  A   3.25000e-01  7.11280e-01
+O            8      16.00    0.0000  A   2.95992e-01  8.78640e-01
+OW           8      16.00    0.0000  A   3.15061e-01  6.36386e-01
+OH           8      16.00    0.0000  A   3.06647e-01  8.80314e-01
+OS           8      16.00    0.0000  A   3.00001e-01  7.11280e-01
+O2           8      16.00    0.0000  A   2.95992e-01  8.78640e-01
+P           15      30.97    0.0000  A   3.74177e-01  8.36800e-01
+S           16      32.06    0.0000  A   3.56359e-01  1.04600e+00
+SH          16      32.06    0.0000  A   3.56359e-01  1.04600e+00
+CU          29      63.55    0.0000  A   3.39967e-01  3.59824e-01
+FE          26      55.00    0.0000  A   0.00000e+00  0.00000e+00
+K           19      39.10    0.0000  A   4.73602e-01  1.37235e-03
+Rb          37      85.47    0.0000  A   5.26699e-01  7.11280e-04
+Cs          55     132.91    0.0000  A   6.04920e-01  3.37230e-04
+; spc water - use only with spc.itp & settles
+OW_spc       8      15.9994  0.0000  A   3.16557e-01  6.50629e-01
+HW_spc       1       1.0080  0.0000  A   0.00000e+00  0.00000e+00
+Li           3       6.94    0.0000  A   2.02590e-01  7.65672e-02
+Zn          30      65.4     0.0000  A   1.95998e-01  5.23000e-02
+;tip4p-EW
+HW_tip4pew   1       1.008   0.0000  A   0.00000e+00  0.00000e+00
+OW_tip4pew   8      16.00    0.0000  A   3.16435e-01  6.80946e-01
+; tip4p
+HW_tip4p     1       1.008   0.0000  A   0.00000e+00  0.00000e+00
+OW_tip4p     8      16.00    0.0000  A   3.15365e-01  6.48520e-01
+;tip5p
+HW_tip5p     1       1.008   0.0000  A   0.00000e+00  0.00000e+00
+OW_tip5p     8      16.00    0.0000  A   3.12000e-01  6.69440e-01
+; dummy defs
+; MW=Dummy mass for tip4p/EW/5p water extra point charge
+MW           0       0.0000  0.0000  A   0.00000e+00  0.00000e+00
+; Dummy masses for rigid CH3 and NH3 groups
+MCH3         0       0.0000  0.0000  A   0.00000e+00  0.00000e+00
+MNH3         0       0.0000  0.0000  A   0.00000e+00  0.00000e+00
+DUM_O        0      16.00   0.0000  A   0.00000e+00   0.00000e+00
+DUM_OH       0      16.00   0.0000  A   0.00000e+00   0.00000e+00
+DUM_HO       0      1.008   0.0000  A   0.00000e+00   0.00000e+00
+DUM_SH       0      32.06   0.0000  A   0.00000e+00   0.00000e+00
+DUM_HS       0      1.008   0.0000  A   0.00000e+00   0.00000e+00
+DUM_O2       0      16.00   0.0000  A   0.00000e+00   0.00000e+00
+DUM_HC       0      1.008   0.0000  A   0.00000e+00   0.00000e+00
+DUM_C        0      12.01   0.0000  A   0.00000e+00   0.00000e+00
+DUM_CA       0      12.01   0.0000  A   0.00000e+00   0.00000e+00
+DUM_HA       0      1.008   0.0000  A   0.00000e+00   0.00000e+00
+DUM_CC       0      12.01   0.0000  A   0.00000e+00   0.00000e+00
+DUM_NA       0      14.01   0.0000  A   0.00000e+00   0.00000e+00
+DUM_H        0      1.008   0.0000  A   0.00000e+00   0.00000e+00
+DUM_CV       0      12.01   0.0000  A   0.00000e+00   0.00000e+00
+DUM_H4       0      1.008   0.0000  A   0.00000e+00   0.00000e+00
+DUM_CR       0      12.01   0.0000  A   0.00000e+00   0.00000e+00
+DUM_H5       0      1.008   0.0000  A   0.00000e+00   0.00000e+00
+DUM_NB       0      14.01   0.0000  A   0.00000e+00   0.00000e+00
+DUM_CT       0      12.01   0.0000  A   0.00000e+00   0.00000e+00
+DUM_HP       0      1.008   0.0000  A   0.00000e+00   0.00000e+00
+DUM_N3       0      14.01   0.0000  A   0.00000e+00   0.00000e+00
+DUM_H1       0      1.008   0.0000  A   0.00000e+00   0.00000e+00
+DUM_S        0      32.06   0.0000  A   0.00000e+00   0.00000e+00
+DUM_N        0      14.01   0.0000  A   0.00000e+00   0.00000e+00
+DUM_N2       0      14.01   0.0000  A   0.00000e+00   0.00000e+00
+DUM_CW       0      12.01   0.0000  A   0.00000e+00   0.00000e+00
+DUM_CB       0      12.01   0.0000  A   0.00000e+00   0.00000e+00
+DUM_CN       0      12.01   0.0000  A   0.00000e+00   0.00000e+00
+DUM_C*       0      12.01   0.0000  A   0.00000e+00   0.00000e+00
+;ions
+amber99_143   11    0.0000  0.0000  A   2.35000e-01  4.18818e-01
+amber99_144   17    0.0000  0.0000  A   4.40000e-01  5.43502e-01
+; Joung ions
+; TIP3P
+amber99_333   17   0.0000  0.0000  A  4.47766e-01  1.48913e-01
+amber99_337   19    0.0000  0.0000  A  3.03796e-01  8.10369e-01
+amber99_338   11   0.0000  0.0000  A  2.43928e-01  3.65846e-01
+; SPCE
+amber99_351   17    0.0000  0.0000  A  4.83045e-01  5.34924e-02
+amber99_356   11    0.0000  0.0000  A  2.15954e-01  1.47545e+00
+[ bondtypes ]
+; i    j  func       b0          kb
+  C  C          1     0.1525   259408.0 ; new99
+  C  OS         1     0.1323   376560.0 ; new99
+  C  H4         1     0.1080   307105.6 ; new99
+  C  H5         1     0.1080   307105.6 ; new99
+  CA OH         1     0.1364   376560.0 ; new99
+  CM OS         1     0.1240   401664.0 ; new99
+  Cl CT         1     0.1766   194137.6 ; new99
+  Br CT         1     0.1944   133051.2 ; new99
+  I  CT         1     0.2166   123846.4 ; new99
+  F  CA         1     0.1359   323004.8 ; new99
+  Cl CA         1     0.1727   161502.4 ; new99
+  I  CA         1     0.2075   143092.8 ; new99
+  Br CA         1     0.1890   143929.6 ; new99
+  OW HW         1    0.09572   462750.4 ; P water
+  HW HW         1    0.15136   462750.4 ; P water
+  C  CA         1    0.14090   392459.2 ; 7,(1986),230; TYR
+  C  CB         1    0.14190   374049.6 ; 7,(1986),230; GUA
+  C  CM         1    0.14440   343088.0 ; 7,(1986),230; THY,URA
+  C  CT         1    0.15220   265265.6 ; 7,(1986),230; AA
+  C  N*         1    0.13830   354803.2 ; 7,(1986),230; CYT,URA
+  C  NA         1    0.13880   349782.4 ; 7,(1986),230; GUA.URA
+  C  NC         1    0.13580   382417.6 ; 7,(1986),230; CYT
+  C  O          1    0.12290   476976.0 ; 7,(1986),230; AA,CYT,GUA,THY,URA
+  C  O2         1    0.12500   548940.8 ; 7,(1986),230; GLU,ASP
+  C  OH         1    0.13640   376560.0 ; 7,(1986),230; TYR
+  CA CA         1    0.14000   392459.2 ; 7,(1986),230; BENZENE,PHE,TRP,TYR
+  CA CB         1    0.14040   392459.2 ; 7,(1986),230; ADE,TRP
+  CA CM         1    0.14330   357313.6 ; 7,(1986),230; CYT
+  CA CT         1    0.15100   265265.6 ; 7,(1986),230; PHE,TYR
+  CA HA         1    0.10800   307105.6 ; ged from 340. bsd on C6H6 nmodes; PHE,TRP,TYR
+  CA H4         1    0.10800   307105.6 ; ged from 340. bsd on C6H6 nmodes; no assigned
+  CA N2         1    0.13400   402500.8 ; 7,(1986),230; ARG,CYT,GUA
+  CA NA         1    0.13810   357313.6 ; 7,(1986),230; GUA
+  CA NC         1    0.13390   404174.4 ; 7,(1986),230; ADE,CYT,GUA
+  CB CB         1    0.13700   435136.0 ; 7,(1986),230; ADE,GUA
+  CB N*         1    0.13740   364844.8 ; 7,(1986),230; ADE,GUA
+  CB NB         1    0.13910   346435.2 ; 7,(1986),230; ADE,GUA
+  CB NC         1    0.13540   385764.8 ; 7,(1986),230; ADE,GUA
+  CK H5         1    0.10800   307105.6 ; ged from 340. bsd on C6H6 nmodes; ADE,GUA
+  CK N*         1    0.13710   368192.0 ; 7,(1986),230; ADE,GUA
+  CK NB         1    0.13040   442667.2 ; 7,(1986),230; ADE,GUA
+  CM CM         1    0.13500   459403.2 ; 7,(1986),230; CYT,THY,URA
+  CM CT         1    0.15100   265265.6 ; 7,(1986),230; THY
+  CM HA         1    0.10800   307105.6 ; ged from 340. bsd on C6H6 nmodes; CYT,URA
+  CM H4         1    0.10800   307105.6 ; ged from 340. bsd on C6H6 nmodes; CYT,URA
+  CM H5         1    0.10800   307105.6 ; ged from 340. bsd on C6H6 nmodes; not assigned
+  CM N*         1    0.13650   374886.4 ; 7,(1986),230; CYT,THY,URA
+  CQ H5         1    0.10800   307105.6 ; ged from 340. bsd on C6H6 nmodes; ADE
+  CQ NC         1    0.13240   420073.6 ; 7,(1986),230; ADE
+  CT CT         1    0.15260   259408.0 ; 7,(1986),230; AA, SUGARS
+  CT HC         1    0.10900   284512.0 ; ged from 331 bsd on NMA nmodes; AA, SUGARS
+  CT H1         1    0.10900   284512.0 ; ged from 331 bsd on NMA nmodes; AA, RIBOSE
+  CT H2         1    0.10900   284512.0 ; ged from 331 bsd on NMA nmodes; SUGARS
+  CT H3         1    0.10900   284512.0 ; ged from 331 bsd on NMA nmodes; not assigned
+  CT HP         1    0.10900   284512.0 ; nged from 331; AA-lysine, methyl ammonium cation
+  CT N*         1    0.14750   282001.6 ; 7,(1986),230; ADE,CYT,GUA,THY,URA
+  CT N2         1    0.14630   282001.6 ; 7,(1986),230; ARG
+  CT OH         1    0.14100   267776.0 ; 7,(1986),230; SUGARS
+  CT OS         1    0.14100   267776.0 ; 7,(1986),230; NUCLEIC ACIDS
+  H  N2         1    0.10100   363171.2 ; 7,(1986),230; ADE,CYT,GUA,ARG
+  H  N*         1    0.10100   363171.2 ; plain unmethylated bases ADE,CYT,GUA,ARG
+  H  NA         1    0.10100   363171.2 ; 7,(1986),230; GUA,URA,HIS
+  HO OH         1    0.09600   462750.4 ; 7,(1986),230; SUGARS,SER,TYR
+  HO OS         1    0.09600   462750.4 ; 7,(1986),230; NUCLEOTIDE ENDS
+  O2 P          1    0.14800   439320.0 ; 7,(1986),230; NA PHOSPHATES
+  OH P          1    0.16100   192464.0 ; 7,(1986),230; NA PHOSPHATES
+  OS P          1    0.16100   192464.0 ; 7,(1986),230; NA PHOSPHATES
+  C* HC         1    0.10800   307105.6 ; ged from 340. bsd on C6H6 nmodes, not needed AA
+  C  N          1    0.13350   410032.0 ; 7,(1986),230; AA
+  C* CB         1    0.14590   324678.4 ; 7,(1986),230; TRP
+  C* CT         1    0.14950   265265.6 ; 7,(1986),230; TRP
+  C* CW         1    0.13520   456892.8 ; 7,(1986),230; TRP
+  CA CN         1    0.14000   392459.2 ; 7,(1986),230; TRP
+  CB CN         1    0.14190   374049.6 ; 7,(1986),230; TRP
+  CC CT         1    0.15040   265265.6 ; 7,(1986),230; HIS
+  CC CV         1    0.13750   428441.6 ; 7,(1986),230; HIS(delta)
+  CC CW         1    0.13710   433462.4 ; 7,(1986),230; HIS(epsilon)
+  CC NA         1    0.13850   353129.6 ; 7,(1986),230; HIS
+  CC NB         1    0.13940   343088.0 ; 7,(1986),230; HIS
+  CN NA         1    0.13800   358150.4 ; 7,(1986),230; TRP
+  CR H5         1    0.10800   307105.6 ; ged from 340. bsd on C6H6 nmodes;HIS
+  CR NA         1    0.13430   399153.6 ; 7,(1986),230; HIS
+  CR NB         1    0.13350   408358.4 ; 7,(1986),230; HIS
+  CT N          1    0.14490   282001.6 ; 7,(1986),230; AA
+  CT N3         1    0.14710   307105.6 ; 7,(1986),230; LYS
+  CT S          1    0.18100   189953.6 ; ged from 222.0 based on dimethylS nmodes
+  CT SH         1    0.18100   198321.6 ; ged from 222.0 based on methanethiol nmodes
+  CV H4         1    0.10800   307105.6 ; ged from 340. bsd on C6H6 nmodes; HIS
+  CV NB         1    0.13940   343088.0 ; 7,(1986),230; HIS
+  CW H4         1    0.10800   307105.6 ; ged from 340. bsd on C6H6 nmodes;HIS(epsilon,+)
+  CW NA         1    0.13810   357313.6 ; 7,(1986),230; HIS,TRP
+  H  N          1    0.10100   363171.2 ; 7,(1986),230; AA
+  H  N3         1    0.10100   363171.2 ; 7,(1986),230; LYS    
+  HS SH         1    0.13360   229283.2 ; 7,(1986),230; CYS
+  S  S          1    0.20380   138908.8 ; 7,(1986),230; CYX   (SCHERAGA)
+  CT F          1    0.13800   307105.6 ; 13,(1992),963;CF4; R0=1.332 FOR CHF3
+
+
+
+[ constrainttypes ]
+; this section is implemented manually from bond & angle values
+
+; constraints for rigid CH3 groups
+ MCH3   CT      2    0.166426
+ MCH3   S       2    0.193875
+ MCH3   MCH3    2    0.092163
+
+; constraint for CH3 in ACE cap
+ MCH3   C       2    0.166041
+; constraint for CH3 in NME cap
+ MCH3   N       2    0.159041
+
+; constraints for rigid NH3 groups
+ MNH3   CT      2    0.158254
+ MNH3   MNH3    2    0.080229
+
+; angle-derived constraints for OH and SH groups in proteins
+; The constraint A-C is calculated from the angle A-B-C and bonds A-B, B-C.
+  C     HO      2    0.195074
+  CA    HO      2    0.195074
+  CT    HO      2    0.194132
+  CT    HS      2    0.235935
+  P     HO      2    0.212004 	;SEP
+
+
+[ angletypes ]
+;  i    j    k  func       th0       cth
+HW  OW  HW           1   104.520    836.800 ; TIP3P water
+HW  HW  OW           1   127.740      0.000 ; (found in crystallographic water with 3 bonds)
+C   C   O            1   120.000    669.440 ; new99
+C   C   OH           1   120.000    669.440 ; new99
+CT  C   CT           1   117.000    527.184 ; new99
+CT  C   OS           1   115.000    669.440 ; new99
+O   C   OS           1   125.000    669.440 ; new99
+H4  C   C            1   120.000    418.400 ; new99
+H4  C   CM           1   115.000    418.400 ; new99
+H4  C   CT           1   115.000    418.400 ; new99
+H4  C   O            1   120.000    418.400 ; new99
+H4  C   OH           1   120.000    418.400 ; new99
+H5  C   N            1   120.000    418.400 ; new99
+H5  C   O            1   119.000    418.400 ; new99
+H5  C   OH           1   107.000    418.400 ; new99
+H5  C   OS           1   107.000    418.400 ; new99
+CA  CA  OH           1   120.000    585.760 ; new99
+CA  OH  HO           1   113.000    418.400 ; new99
+F   CA  CA           1   121.000    585.760 ; new99
+Cl  CA  CA           1   118.800    585.760 ; new99
+Br  CA  CA           1   118.800    585.760 ; new99
+I   CA  CA           1   118.800    585.760 ; new99
+CM  CM  OS           1   125.000    669.440 ; new99
+H4  CM  OS           1   113.000    418.400 ; new99
+HA  CM  HA           1   120.000    292.880 ; new99
+HA  CM  CT           1   120.000    418.400 ; new99
+H1  CT  CM           1   109.500    418.400 ; new99
+HC  CT  CM           1   109.500    418.400 ; new99
+C   CT  OS           1   109.500    502.080 ; new99
+CM  CT  CT           1   111.000    527.184 ; new99
+CM  CT  OS           1   109.500    418.400 ; new99
+CT  CT  CA           1   114.000    527.184 ; new99
+OS  CT  OS           1   101.000    502.080 ; new99
+F   CT  CT           1   109.000    418.400 ; new99
+F   CT  H2           1   109.500    418.400 ; new99
+Cl  CT  CT           1   108.500    418.400 ; new99
+Cl  CT  H1           1   108.500    418.400 ; new99
+Br  CT  CT           1   108.000    418.400 ; new99
+Br  CT  H1           1   106.500    418.400 ; new99
+I   CT  CT           1   106.000    418.400 ; new99
+CB  C   NA           1   111.300    585.760 ; NA
+CB  C   O            1   128.800    669.440 ; 
+CM  C   NA           1   114.100    585.760 ; 
+CM  C   O            1   125.300    669.440 ; 
+CT  C   O            1   120.400    669.440 ; 
+CT  C   O2           1   117.000    585.760 ; 
+CT  C   OH           1   110.000    669.440 ; new99
+N*  C   NA           1   115.400    585.760 ; 
+N*  C   NC           1   118.600    585.760 ; 
+N*  C   O            1   120.900    669.440 ; 
+NA  C   O            1   120.600    669.440 ; 
+NC  C   O            1   122.500    669.440 ; 
+CT  C   N            1   116.600    585.760 ; AA general
+N   C   O            1   122.900    669.440 ; AA general
+O   C   O            1   126.000    669.440 ; AA COO- terminal residues
+O2  C   O2           1   126.000    669.440 ; AA GLU            (SCH JPC 79,2379)
+O   C   OH           1   120.000    669.440 ; 
+CA  C   CA           1   120.000    527.184 ; changed from 85.0  bsd on C6H6 nmodes; AA tyr
+CA  C   OH           1   120.000    585.760 ; AA tyr
+C   CA  CA           1   120.000    527.184 ; changed from 85.0  bsd on C6H6 nmodes
+CA  CA  CA           1   120.000    527.184 ; changed from 85.0  bsd on C6H6 nmodes
+CA  CA  CB           1   120.000    527.184 ; changed from 85.0  bsd on C6H6 nmodes
+CA  CA  CT           1   120.000    585.760 ; 
+CA  CA  HA           1   120.000    418.400 ; new99
+CA  CA  H4           1   120.000    418.400 ; new99
+CB  CA  HA           1   120.000    418.400 ; new99
+CB  CA  H4           1   120.000    418.400 ; new99
+CB  CA  N2           1   123.500    585.760 ; 
+CB  CA  NC           1   117.300    585.760 ; 
+CM  CA  N2           1   120.100    585.760 ; 
+CM  CA  NC           1   121.500    585.760 ; 
+N2  CA  NA           1   116.000    585.760 ; 
+N2  CA  NC           1   119.300    585.760 ; 
+NA  CA  NC           1   123.300    585.760 ; 
+C   CA  HA           1   120.000    418.400 ; new99 tyr
+N2  CA  N2           1   120.000    585.760 ; AA arg
+CN  CA  HA           1   120.000    418.400 ; new99 trp
+CA  CA  CN           1   120.000    527.184 ; changed from 85.0  bsd on C6H6 nmodes; AA trp
+C   CB  CB           1   119.200    527.184 ; changed from 85.0  bsd on C6H6 nmodes; NA gua
+C   CB  NB           1   130.000    585.760 ; 
+CA  CB  CB           1   117.300    527.184 ; changed from 85.0  bsd on C6H6 nmodes; NA ade
+CA  CB  NB           1   132.400    585.760 ; 
+CB  CB  N*           1   106.200    585.760 ; 
+CB  CB  NB           1   110.400    585.760 ; 
+CB  CB  NC           1   127.700    585.760 ; 
+N*  CB  NC           1   126.200    585.760 ; 
+C*  CB  CA           1   134.900    527.184 ; changed from 85.0  bsd on C6H6 nmodes; AA trp
+C*  CB  CN           1   108.800    527.184 ; changed from 85.0  bsd on C6H6 nmodes; AA trp
+CA  CB  CN           1   116.200    527.184 ; changed from 85.0  bsd on C6H6 nmodes; AA trp
+H5  CK  N*           1   123.050    418.400 ; new99
+H5  CK  NB           1   123.050    418.400 ; new99
+N*  CK  NB           1   113.900    585.760 ; 
+C   CM  CM           1   120.700    527.184 ; changed from 85.0  bsd on C6H6 nmodes; NA thy
+C   CM  CT           1   119.700    585.760 ; 
+C   CM  HA           1   119.700    418.400 ; new99
+C   CM  H4           1   119.700    418.400 ; new99
+CA  CM  CM           1   117.000    527.184 ; changed from 85.0  bsd on C6H6 nmodes; NA cyt
+CA  CM  HA           1   123.300    418.400 ; new99
+CA  CM  H4           1   123.300    418.400 ; new99
+CM  CM  CT           1   119.700    585.760 ; 
+CM  CM  HA           1   119.700    418.400 ; new99
+CM  CM  H4           1   119.700    418.400 ; new99
+CM  CM  N*           1   121.200    585.760 ; 
+H4  CM  N*           1   119.100    418.400 ; new99
+H5  CQ  NC           1   115.450    418.400 ; new99
+NC  CQ  NC           1   129.100    585.760 ; 
+CM  CT  HC           1   109.500    418.400 ; changed based on NMA nmodes
+CT  CT  CT           1   109.500    334.720 ; 
+CT  CT  HC           1   109.500    418.400 ; changed based on NMA nmodes
+CT  CT  H1           1   109.500    418.400 ; changed based on NMA nmodes
+CT  CT  H2           1   109.500    418.400 ; changed based on NMA nmodes
+CT  CT  HP           1   109.500    418.400 ; changed based on NMA nmodes
+CT  CT  N*           1   109.500    418.400 ; 
+CT  CT  OH           1   109.500    418.400 ; 
+CT  CT  OS           1   109.500    418.400 ; 
+HC  CT  HC           1   109.500    292.880 ; 
+H1  CT  H1           1   109.500    292.880 ; 
+HP  CT  HP           1   109.500    292.880 ; AA lys, ch3nh4+
+H2  CT  N*           1   109.500    418.400 ; changed based on NMA nmodes
+H1  CT  N*           1   109.500    418.400 ; changed based on NMA nmodes
+H1  CT  OH           1   109.500    418.400 ; changed based on NMA nmodes 
+H1  CT  OS           1   109.500    418.400 ; changed based on NMA nmodes 
+H2  CT  OS           1   109.500    418.400 ; changed based on NMA nmodes
+N*  CT  OS           1   109.500    418.400 ; 
+H1  CT  N            1   109.500    418.400 ; AA general  changed based on NMA nmodes
+C   CT  H1           1   109.500    418.400 ; AA general  changed based on NMA nmodes
+C   CT  HP           1   109.500    418.400 ; AA zwitterion  changed based on NMA nmodes
+H1  CT  S            1   109.500    418.400 ; AA cys     changed based on NMA nmodes
+H1  CT  SH           1   109.500    418.400 ; AA cyx     changed based on NMA nmodes
+CT  CT  S            1   114.700    418.400 ; AA cyx            (SCHERAGA  JPC 79,1428)
+CT  CT  SH           1   108.600    418.400 ; AA cys
+H2  CT  H2           1   109.500    292.880 ; AA lys
+H1  CT  N2           1   109.500    418.400 ; AA arg     changed based on NMA nmodes
+HP  CT  N3           1   109.500    418.400 ; AA lys, ch3nh3+, changed based on NMA nmodes
+CA  CT  CT           1   114.000    527.184 ; AA phe tyr          (SCH JPC  79,2379)
+C   CT  HC           1   109.500    418.400 ; AA gln      changed based on NMA nmodes
+C   CT  N            1   110.100    527.184 ; AA general
+CT  CT  N2           1   111.200    669.440 ; AA arg             (JCP 76, 1439)
+CT  CT  N            1   109.700    669.440 ; AA ala, general    (JACS 94, 2657)
+C   CT  CT           1   111.100    527.184 ; AA general
+CA  CT  HC           1   109.500    418.400 ; AA tyr     changed based on NMA nmodes
+CT  CT  N3           1   111.200    669.440 ; AA lys             (JCP 76, 1439)
+CC  CT  CT           1   113.100    527.184 ; AA his
+CC  CT  HC           1   109.500    418.400 ; AA his     changed based on NMA nmodes
+C   CT  N3           1   111.200    669.440 ; AA amino terminal residues
+C*  CT  CT           1   115.600    527.184 ; AA trp
+C*  CT  HC           1   109.500    418.400 ; AA trp    changed based on NMA nmodes
+CT  CC  NA           1   120.000    585.760 ; AA his
+CT  CC  CV           1   120.000    585.760 ; AA his
+CT  CC  NB           1   120.000    585.760 ; AA his
+CV  CC  NA           1   120.000    585.760 ; AA his
+CW  CC  NA           1   120.000    585.760 ; AA his
+CW  CC  NB           1   120.000    585.760 ; AA his
+CT  CC  CW           1   120.000    585.760 ; AA his
+H5  CR  NA           1   120.000    418.400 ; new99 his
+H5  CR  NB           1   120.000    418.400 ; new99 his
+NA  CR  NA           1   120.000    585.760 ; AA his
+NA  CR  NB           1   120.000    585.760 ; AA his
+CC  CV  H4           1   120.000    418.400 ; new99 his
+CC  CV  NB           1   120.000    585.760 ; AA his
+H4  CV  NB           1   120.000    418.400 ; new99 his
+CC  CW  H4           1   120.000    418.400 ; new99 his
+CC  CW  NA           1   120.000    585.760 ; AA his
+H4  CW  NA           1   120.000    418.400 ; new99 his
+C*  CW  H4           1   120.000    418.400 ; new99 trp
+C*  CW  NA           1   108.700    585.760 ; AA trp
+CT  C*  CW           1   125.000    585.760 ; AA trp
+CB  C*  CT           1   128.600    585.760 ; AA trp
+CB  C*  CW           1   106.400    527.184 ; changed from 85.0  bsd on C6H6 nmodes; AA trp
+CA  CN  NA           1   132.800    585.760 ; AA trp
+CB  CN  NA           1   104.400    585.760 ; AA trp
+CA  CN  CB           1   122.700    527.184 ; changed from 85.0  bsd on C6H6 nmodes; AA trp
+C   N   CT           1   121.900    418.400 ; AA general
+C   N   H            1   120.000    418.400 ; new99 general, gln, asn,changed based on NMA nmodes
+CT  N   H            1   118.040    418.400 ; new99 general,     changed based on NMA nmodes
+CT  N   CT           1   118.000    418.400 ; AA pro             (DETAR JACS 99,1232)
+H   N   H            1   120.000    292.880 ; ade,cyt,gua,gln,asn     **
+C   N*  CM           1   121.600    585.760 ; 
+C   N*  CT           1   117.600    585.760 ; 
+C   N*  H            1   119.200    418.400 ; new99
+CB  N*  CK           1   105.400    585.760 ; 
+CB  N*  CT           1   125.800    585.760 ; 
+CB  N*  H            1   125.800    418.400 ; new99
+CK  N*  CT           1   128.800    585.760 ; 
+CK  N*  H            1   128.800    418.400 ; new99  for unmethylated n.a. bases,chngd bsd NMA nmodes
+CM  N*  CT           1   121.200    585.760 ; 
+CM  N*  H            1   121.200    418.400 ; new99  for unmethylated n.a. bases,chngd bsd NMA nmodes
+CA  N2  H            1   120.000    418.400 ; new99
+H   N2  H            1   120.000    292.880 ; 
+CT  N2  H            1   118.400    418.400 ; new99 arg
+CA  N2  CT           1   123.200    418.400 ; AA arg
+CT  N3  H            1   109.500    418.400 ; AA lys,     changed based on NMA nmodes
+CT  N3  CT           1   109.500    418.400 ; AA pro/nt
+H   N3  H            1   109.500    292.880 ; AA lys, AA(end)
+C   NA  C            1   126.400    585.760 ; 
+C   NA  CA           1   125.200    585.760 ; 
+C   NA  H            1   116.800    418.400 ; new99
+CA  NA  H            1   118.000    418.400 ; new99
+CC  NA  CR           1   120.000    585.760 ; AA his
+CC  NA  H            1   120.000    418.400 ; new99 his
+CR  NA  CW           1   120.000    585.760 ; AA his
+CR  NA  H            1   120.000    418.400 ; new99 his
+CW  NA  H            1   120.000    418.400 ; new99 his
+CN  NA  CW           1   111.600    585.760 ; AA trp
+CN  NA  H            1   123.100    418.400 ; new99 trp
+CB  NB  CK           1   103.800    585.760 ; 
+CC  NB  CR           1   117.000    585.760 ; AA his
+CR  NB  CV           1   117.000    585.760 ; AA his
+C   NC  CA           1   120.500    585.760 ; 
+CA  NC  CB           1   112.200    585.760 ; 
+CA  NC  CQ           1   118.600    585.760 ; 
+CB  NC  CQ           1   111.000    585.760 ; 
+C   OH  HO           1   113.000    418.400 ; new99
+CT  OH  HO           1   108.500    460.240 ; 
+HO  OH  P            1   108.500    376.560 ; 
+CT  OS  CT           1   109.500    502.080 ; 
+CT  OS  P            1   120.500    836.800 ; 
+P   OS  P            1   120.500    836.800 ; 
+O2  P   OH           1   108.230    376.560 ; 
+O2  P   O2           1   119.900   1171.520 ; 
+O2  P   OS           1   108.230    836.800 ; 
+OH  P   OS           1   102.600    376.560 ; 
+OS  P   OS           1   102.600    376.560 ; 
+CT  S   CT           1    98.900    518.816 ; AA met
+CT  S   S            1   103.700    569.024 ; AA cyx             (SCHERAGA  JPC 79,1428)
+CT  SH  HS           1    96.000    359.824 ; changed from 44.0 based on methanethiol nmodes
+HS  SH  HS           1    92.070    292.880 ; AA cys
+F   CT  F            1   109.100    644.336 ; JCC,13,(1992),963;
+F   CT  H1           1   109.500    418.400 ; new99
+N   C   N            1   120.000    585.760 ; Added for Urea (same as N2-CA-N2) - EJS
+
+[ dihedraltypes ]
+;i  j   k  l	 func      phase      kd      pn
+CA  CA  CA  OH       4      180.00     4.60240     2 	; new99
+H5  O   C   OH       4      180.00     4.60240     2 	; new99
+H5  O   C   OS       4      180.00     4.60240     2 	; new99
+CM  CT  CM  HA       4      180.00     4.60240     2 	; new99
+CA  CA  CA  Br       4      180.00     4.60240     2 	; new99
+CM  H4  C   O        4      180.00     4.60240     2 	; new99
+C   CT  N   H        4      180.00     4.60240     2 	; new99
+C   CT  N   O        4      180.00     4.60240     2    ; new99
+CB  CK  N*  CT       4      180.00     4.18400     2	; 
+CK  CB	N*  CT	     4      180.00     4.18400     2    ;
+C   CM  N*  CT       4      180.00     4.18400     2	; dac guess, 9/94
+CT  N*  C   CM       4      180.00     4.18400     2    ; 
+CM  C   CM  CT       4      180.00     4.60240     2	; 
+CT  O   C   OH       4      180.00    43.93200     2	; 
+NA  CV  CC  CT       4      180.00     4.60240     2	; 
+NB  CW  CC  CT       4      180.00     4.60240     2	; 
+NA  CW  CC  CT       4      180.00     4.60240     2	; 
+CW  CB  C*  CT       4      180.00     4.60240     2	; 
+CA  CA  CA  CT       4      180.00     4.60240     2	; 
+C   CM  CM  CT       4      180.00     4.60240     2	; dac guess, 9/94
+NC  CM  CA  N2       4      180.00     4.60240     2	; dac guess, 9/94
+CB  NC  CA  N2       4      180.00     4.60240     2	; dac, 10/94
+NA  NC  CA  N2       4      180.00     4.60240     2	; dac, 10/94
+CA  CA  C   OH       4      180.00     4.60240     2	; 
+CT  CV  CC  NA       4      180.00     4.60240     2	; 
+CT  CW  CC  NB       4      180.00     4.60240     2	; 
+CT  CW  CC  NA       4      180.00     4.60240     2	; 
+CB  CT  C*  CW       4      180.00     4.60240     2	; 
+CM  N2  CA  NC       4      180.00     4.60240     2	; 
+CB  N2  CA  NC       4      180.00     4.60240     2	; 
+N2  NA  CA  NC       4      180.00     4.60240     2	; 
+N   N   C   O        4      180.00    43.93200     2	; urea
+X   O2  C   O2       4      180.00    43.93200     2	; JCC,7,(1986),230
+X   N2  CA  N2       4      180.00    43.93200     2	; JCC,7,(1986),230
+X   CT  N   CT       4      180.00     4.18400     2	; JCC,7,(1986),230
+X   X   C   O        4      180.00    43.93200     2	; JCC,7,(1986),230
+X   X   N   H        4      180.00     4.18400     2	; JCC,7,(1986),230
+X   X   N2  H        4      180.00     4.18400     2	; JCC,7,(1986),230
+X   X   NA  H        4      180.00     4.18400     2	; JCC,7,(1986),230
+X   X   CA  HA       4      180.00     4.60240     2	; bsd.on C6H6 nmodes
+X   X   CW  H4       4      180.00     4.60240     2	; 
+X   X   CR  H5       4      180.00     4.60240     2	; 
+X   X   CV  H4       4      180.00     4.60240     2	; 
+X   X   CQ  H5       4      180.00     4.60240     2	; 
+X   X   CK  H5       4      180.00     4.60240     2	; 
+X   X   CM  H4       4      180.00     4.60240     2	; 
+X   X   CM  HA       4      180.00     4.60240     2	; 
+X   X   CA  H4       4      180.00     4.60240     2	; bsd.on C6H6 nmodes 
+X   X   CA  H5       4      180.00     4.60240     2	; bsd.on C6H6 nmodes
+
+
+[ dihedraltypes ]
+;i   j   k   l	   func	
+ CT  CT  OS  CT    9       0.0      1.60247     3  ; 
+ CT  CT  OS  CT    9     180.0      0.41840     2  ; 
+ C   N   CT  C     9       0.0      1.12968     2  ; new for 99sb
+ C   N   CT  C     9       0.0      1.75728     3  ; new for 99sb
+ N   CT  C   N     9     180.0      1.88280     1  ; new for 99sb
+ N   CT  C   N     9     180.0      6.61072     2  ; new for 99sb
+ N   CT  C   N     9     180.0      2.30120     3  ; new for 99sb
+ CT  CT  N   C     9       0.0      8.36800     1  ; new for 99sb
+ CT  CT  N   C     9       0.0      8.36800     2  ; new for 99sb
+ CT  CT  N   C     9       0.0      1.67360     3  ; new for 99sb
+ CT  CT  C   N     9       0.0      0.83680     1  ; new for 99sb
+ CT  CT  C   N     9       0.0      0.83680     2  ; new for 99sb
+ CT  CT  C   N     9       0.0      1.67360     3  ; new for 99sb
+ H   N   C   O     9     180.0     10.46000     2  ; JCC,7,(1986),230
+ H   N   C   O     9       0.0      8.36800     1  ; J.C.cistrans-NMA DE
+ CT  S   S   CT    9       0.0     14.64400     2  ; JCC,7,(1986),230
+ CT  S   S   CT    9       0.0      2.51040     3  ; JCC,7,(1986),230
+ OS  CT  CT  OS    9       0.0      0.60250     3  ; parm98, TC,PC,PAK
+ OS  CT  CT  OS    9       0.0      4.91620     2  ; Piotr et al.
+ OS  CT  CT  OH    9       0.0      0.60250     3  ; parm98, TC,PC,PAK
+ OS  CT  CT  OH    9       0.0      4.91620     2  ; parm98, TC,PC,PAK
+ OH  CT  CT  OH    9       0.0      0.60250     3  ; parm98, TC,PC,PAK
+ OH  CT  CT  OH    9       0.0      4.91620     2  ; parm98, TC,PC,PAK
+ OH  P   OS  CT    9       0.0      1.04600     3  ; JCC,7,(1986),230
+ OH  P   OS  CT    9       0.0      5.02080     2  ; gg&gt ene.631g*/mp2
+ OS  P   OS  CT    9       0.0      1.04600     3  ; JCC,7,(1986),230
+ OS  P   OS  CT    9       0.0      5.02080     2  ; gg&gt ene.631g*/mp2
+ OS  CT  N*  CK    9       0.0     10.46000     1  ; parm98, TC,PC,PAK
+ OS  CT  N*  CM    9       0.0     10.46000     1  ; parm98, TC,PC,PAK
+ H1  CT  C   O     9       0.0      3.34720     1  ; Junmei et al, 1999
+ H1  CT  C   O     9     180.0      0.33472     3  ; Junmei et al, 1999
+ HC  CT  C   O     9       0.0      3.34720     1  ; Junmei et al, 1999
+ HC  CT  C   O     9     180.0      0.33472     3  ; Junmei et al, 1999
+ HC  CT  CT  HC    9       0.0      0.62760     3  ; Junmei et al, 1999
+ HC  CT  CT  CT    9       0.0      0.66944     3  ; Junmei et al, 1999
+ HC  CT  CM  CM    9     180.0      1.58992     3  ; Junmei et al, 1999
+ HC  CT  CM  CM    9       0.0      4.81160     1  ; Junmei et al, 1999
+ HO  OH  CT  CT    9       0.0      0.66944     3  ; Junmei et al, 1999
+ HO  OH  CT  CT    9       0.0      1.04600     1  ; Junmei et al, 1999
+ HO  OH  C   O     9     180.0      9.62320     2  ; Junmei et al, 1999
+ HO  OH  C   O     9       0.0      7.94960     1  ; Junmei et al, 1999
+ CM  CM  C   O     9     180.0      9.10020     2  ; Junmei et al, 1999
+ CM  CM  C   O     9       0.0      1.25520     3  ; Junmei et al, 1999
+ CT  CM  CM  CT    9     180.0     27.82360     2  ; Junmei et al, 1999
+ CT  CM  CM  CT    9     180.0      7.94960     1  ; Junmei et al, 1999
+ CT  CT  CT  CT    9       0.0      0.75312     3  ; Junmei et al, 1999
+ CT  CT  CT  CT    9     180.0      1.04600     2  ; Junmei et al, 1999
+ CT  CT  CT  CT    9     180.0      0.83680     1  ; Junmei et al, 1999
+ CT  CT  OS  C     9       0.0      1.60247     3  ; Junmei et al, 1999
+ CT  CT  OS  C     9     180.0      3.34720     1  ; Junmei et al, 1999
+ CT  OS  CT  OS    9       0.0      0.41840     3  ; Junmei et al, 1999
+ CT  OS  CT  OS    9     180.0      3.55640     2  ; Junmei et al, 1999
+ CT  OS  CT  OS    9     180.0      5.64840     1  ; Junmei et al, 1999
+ O   C   OS  CT    9     180.0     11.29680     2  ; Junmei et al, 1999
+ O   C   OS  CT    9     180.0      5.85760     1  ; Junmei et al, 1999
+ F   CT  CT  F     9     180.0      5.02080     1  ; Junmei et al, 1999
+ Cl  CT  CT  Cl    9     180.0      1.88280     1  ; Junmei et al, 1999
+ Br  CT  CT  Br    9       0.0      0.00000     0  ; Junmei et al, 1999
+ H1  CT  CT  OS    9       0.0      1.04600     1  ; Junmei et al, 1999
+ H1  CT  CT  OH    9       0.0      1.04600     1  ; Junmei et al, 1999
+ H1  CT  CT  F     9       0.0      0.79496     1  ; Junmei et al, 1999
+ H1  CT  CT  Cl    9       0.0      1.04600     1  ; Junmei et al, 1999
+ H1  CT  CT  Br    9       0.0      2.30120     1  ; Junmei et al, 1999
+ HC  CT  CT  OS    9       0.0      1.04600     1  ; Junmei et al, 1999
+ HC  CT  CT  OH    9       0.0      1.04600     1  ; Junmei et al, 1999
+ HC  CT  CT  F     9       0.0      0.79496     1  ; Junmei et al, 1999
+ HC  CT  CT  Cl    9       0.0      1.04600     1  ; Junmei et al, 1999
+ HC  CT  CT  Br    9       0.0      2.30120     1  ; Junmei et al, 1999
+ CT  OS  CT  N*    9       0.0      1.60247     3  ; parm98.dat, TC,PC,PAK
+ CT  OS  CT  N*    9       0.0      2.71960     2  ; Piotr et al.
+ X   C   C   X     9     180.0     15.16700     2  ; Junmei et al, 1999
+ X   C   O   X     9     180.0     11.71520     2  ; Junmei et al, 1999
+ X   C   OS  X     9     180.0     11.29680     2  ; Junmei et al, 1999
+ X   CA  OH  X     9     180.0      3.76560     2  ; Junmei et al, 99
+ X   CM  OS  X     9     180.0      4.39320     2  ; Junmei et al, 1999
+ X   C   CA  X     9     180.0     15.16700     2  ; intrpol.bsd.on C6H6
+ X   C   CB  X     9     180.0     12.55200     2  ; intrpol.bsd.on C6H6
+ X   C   CM  X     9     180.0      9.10020     2  ; intrpol.bsd.on C6H6
+ X   C   N*  X     9     180.0      6.06680     2  ; JCC,7,(1986),230
+ X   C   NA  X     9     180.0      5.64840     2  ; JCC,7,(1986),230
+ X   C   NC  X     9     180.0     16.73600     2  ; JCC,7,(1986),230
+ X   C   OH  X     9     180.0      9.62320     2  ; Junmei et al, 1999
+ X   C   CT  X     9       0.0      0.00000     0  ; JCC,7,(1986),230
+ X   CA  CA  X     9     180.0     15.16700     2  ; intrpol.bsd.on C6H6
+ X   CA  CB  X     9     180.0     14.64400     2  ; intrpol.bsd.on C6H6
+ X   CA  CM  X     9     180.0     10.66920     2  ; intrpol.bsd.on C6H6
+ X   CA  CT  X     9       0.0      0.00000     0  ; JCC,7,(1986),230
+ X   CA  N2  X     9     180.0     10.04160     2  ; reinterpolated 93'
+ X   CA  NA  X     9     180.0      6.27600     2  ; JCC,7,(1986),230
+ X   CA  NC  X     9     180.0     20.08320     2  ; JCC,7,(1986),230
+ X   CB  CB  X     9     180.0     22.80280     2  ; intrpol.bsd.on C6H6
+ X   CB  N*  X     9     180.0      6.90360     2  ; JCC,7,(1986),230
+ X   CB  NB  X     9     180.0     10.66920     2  ; JCC,7,(1986),230
+ X   CB  NC  X     9     180.0     17.36360     2  ; JCC,7,(1986),230
+ X   CK  N*  X     9     180.0      7.11280     2  ; JCC,7,(1986),230
+ X   CK  NB  X     9     180.0     41.84000     2  ; JCC,7,(1986),230
+ X   CM  CM  X     9     180.0     27.82360     2  ; intrpol.bsd.on C6H6
+ X   CM  CT  X     9       0.0      0.00000     0  ; JCC,7,(1986),230
+ X   CM  N*  X     9     180.0      7.74040     2  ; JCC,7,(1986),230
+ X   CQ  NC  X     9     180.0     28.45120     2  ; JCC,7,(1986),230
+ X   CT  CT  X     9       0.0      0.65084     3  ; JCC,7,(1986),230
+ X   CT  N   X     9       0.0      0.00000     0  ; JCC,7,(1986),230
+ X   CT  N*  X     9       0.0      0.00000     0  ; JCC,7,(1986),230
+ X   CT  N2  X     9       0.0      0.00000     0  ; JCC,7,(1986),230
+ X   CT  OH  X     9       0.0      0.69733     3  ; JCC,7,(1986),230
+ X   CT  OS  X     9       0.0      1.60387     3  ; JCC,7,(1986),230
+ X   OH  P   X     9       0.0      1.04600     3  ; JCC,7,(1986),230
+ X   OS  P   X     9       0.0      1.04600     3  ; JCC,7,(1986),230
+ X   C   N   X     9     180.0     10.46000     2  ; AA,NMA
+ X   CT  N3  X     9       0.0      0.65084     3  ; JCC,7,(1986),230
+ X   CT  S   X     9       0.0      1.39467     3  ; JCC,7,(1986),230
+ X   CT  SH  X     9       0.0      1.04600     3  ; JCC,7,(1986),230
+ X   C*  CB  X     9     180.0      7.00820     2  ; intrpol.bsd.onC6H6aa
+ X   C*  CT  X     9       0.0      0.00000     0  ; JCC,7,(1986),230
+ X   C*  CW  X     9     180.0     27.30060     2  ; intrpol.bsd.on C6H6
+ X   CA  CN  X     9     180.0     15.16700     2  ; reinterpolated 93'
+ X   CB  CN  X     9     180.0     12.55200     2  ; reinterpolated 93'
+ X   CC  CT  X     9       0.0      0.00000     0  ; JCC,7,(1986),230
+ X   CC  CV  X     9     180.0     21.54760     2  ; intrpol.bsd.on C6H6
+ X   CC  CW  X     9     180.0     22.48900     2  ; intrpol.bsd.on C6H6
+ X   CC  NA  X     9     180.0      5.85760     2  ; JCC,7,(1986),230
+ X   CC  NB  X     9     180.0     10.04160     2  ; JCC,7,(1986),230
+ X   CN  NA  X     9     180.0      6.38060     2  ; reinterpolated 93'
+ X   CR  NA  X     9     180.0      9.72780     2  ; JCC,7,(1986),230
+ X   CR  NB  X     9     180.0     20.92000     2  ; JCC,7,(1986),230
+ X   CV  NB  X     9     180.0     10.04160     2  ; JCC,7,(1986),230
+ X   CW  NA  X     9     180.0      6.27600     2  ; JCC,7,(1986),230
+
+; Modified amino acid torsions in Amber99SB-ILDN
+; These should not override the general torsion for the atom types,
+; so to avoid introducing extra new atom types we list them explicitly for
+; the residues in question:
+
+
+
+
+
+
+
+
+ 
+
+
+[ implicit_genborn_params ]
+
+; atype      sar      st     pi       gbr       hct
+;Br           0.1      1      1        0.125     0.85 ; H
+C            0.172    1      1.554    0.1875    0.72 ; C
+CA           0.18     1      1.037    0.1875    0.72 ; C
+CB           0.172    0.012  1.554    0.1875    0.72 ; C
+CC           0.172    1      1.554    0.1875    0.72 ; C
+CN           0.172    0.012  1.554    0.1875    0.72 ; C
+CR           0.18     1      1.073    0.1875    0.72 ; C
+CT           0.18     1      1.276    0.190     0.72 ; C
+CV           0.18     1      1.073    0.1875    0.72 ; C 
+CW           0.18     1      1.073    0.1875    0.72 ; C
+C*           0.172    0.012  1.554    0.1875    0.72 ; C
+H            0.1      1      1        0.115     0.85 ; H
+HC           0.1      1      1        0.125     0.85 ; H
+H1           0.1      1      1        0.125     0.85 ; H
+HA           0.1      1      1        0.125     0.85 ; H
+H4           0.1      1      1        0.115     0.85 ; H
+H5           0.1      1      1        0.125     0.85 ; H
+HO           0.1      1      1        0.105     0.85 ; H
+HS           0.1      1      1        0.125     0.85 ; H
+HP           0.1      1      1        0.125     0.85 ; H
+N            0.155    1      1.028    0.17063   0.79 ; N
+NA           0.155    1      1.028    0.17063   0.79 ; N
+NB           0.155    1      1.215    0.17063   0.79 ; N
+N2           0.16     1      1.215    0.17063   0.79 ; N
+N3           0.16     1      1.215    0.1625    0.79 ; N
+O            0.15     1      0.926    0.148     0.85 ; O
+OH           0.152    1      1.080    0.1535    0.85 ; O
+O2           0.17     1      0.922    0.148     0.85 ; O
+S            0.18     1      1.121    0.1775    0.96 ; S
+SH           0.18     1      1.121    0.1775    0.96 ; S
+
+; masscenters for vsites do not have gbsa parameters
+
+MNH3         0        0      0        0         0
+MCH3         0        0      0        0         0
+
+
+
+; Include ligand parameters
+;#include "ffMOL.itp"
+
+; Include Position restraint file
+;#ifdef POSRES
+;#include "posre.itp"
+;#endif
+
+; Include ligand topology
+[ atomtypes ]
+ ca       ca          0.00000  0.00000   A     3.31521e-01   4.13379e-01 
+ cl       cl          0.00000  0.00000   A     3.46595e-01   1.10374e+00 
+ c        c           0.00000  0.00000   A     3.31521e-01   4.13379e-01 
+ o        o           0.00000  0.00000   A     3.04812e-01   6.12119e-01 
+ ns       ns          0.00000  0.00000   A     3.26995e-01   4.91202e-01 
+ nb       nb          0.00000  0.00000   A     3.38417e-01   3.93714e-01 
+ c3       c3          0.00000  0.00000   A     3.39771e-01   4.51035e-01 
+ hc       hc          0.00000  0.00000   A     2.60018e-01   8.70272e-02 
+ ha       ha          0.00000  0.00000   A     2.62548e-01   6.73624e-02 
+ hn       hn          0.00000  0.00000   A     1.10650e-01   4.18400e-02 
+ h4       h4          0.00000  0.00000   A     2.53639e-01   6.73624e-02 
+
+[ moleculetype ]
+ MOL              3
+
+[ atoms ]
+ 1   ca     1   MOL    C1    1    -0.096000     12.01000 
+ 2   ca     1   MOL    C2    2    -0.129000     12.01000 
+ 3   ca     1   MOL    C3    3     0.052400     12.01000 
+ 4   ca     1   MOL    C4    4    -0.143600     12.01000 
+ 5   ca     1   MOL    C5    5     0.052400     12.01000 
+ 6   ca     1   MOL    C6    6    -0.129000     12.01000 
+ 7   cl     1   MOL   CL1    7    -0.060400     35.45000 
+ 8    c     1   MOL    C7    8     0.691700     12.01000 
+ 9    o     1   MOL    O1    9    -0.550100     16.00000 
+ 10   ns     1   MOL    N1   10    -0.460100     14.01000 
+ 11   ca     1   MOL    C8   11     0.127600     12.01000 
+ 12   ca     1   MOL    C9   12    -0.304300     12.01000 
+ 13   ca     1   MOL   C10   13     0.445200     12.01000 
+ 14   nb     1   MOL    N2   14    -0.735999     14.01000 
+ 15   ca     1   MOL   C11   15     0.551200     12.01000 
+ 16   ca     1   MOL   C12   16    -0.323300     12.01000 
+ 17   ns     1   MOL    N3   17    -0.553400     14.01000 
+ 18    c     1   MOL   C13   18     0.671100     12.01000 
+ 19    o     1   MOL    O2   19    -0.593100     16.00000 
+ 20   c3     1   MOL   C14   20    -0.178100     12.01000 
+ 21   cl     1   MOL   CL2   21    -0.060400     35.45000 
+ 22   hc     1   MOL    H1   22     0.071033      1.00800 
+ 23   ha     1   MOL    H2   23     0.148000      1.00800 
+ 24   ha     1   MOL    H3   24     0.157000      1.00800 
+ 25   ha     1   MOL    H4   25     0.157000      1.00800 
+ 26   hn     1   MOL    H5   26     0.330500      1.00800 
+ 27   ha     1   MOL    H6   27     0.183000      1.00800 
+ 28   h4     1   MOL    H7   28     0.025100      1.00800 
+ 29   ha     1   MOL    H8   29     0.180000      1.00800 
+ 30   hn     1   MOL    H9   30     0.331500      1.00800 
+ 31   hc     1   MOL   H10   31     0.071033      1.00800 
+ 32   hc     1   MOL   H11   32     0.071033      1.00800 
+
+[ bonds ]
+ 
+
+
+[ pairs ]
+ 
+
+
+[ angles ]
+ 
+
+
+[ dihedrals ]
+ 
+
+
+[ dihedrals ]
+ 
+
+
+[ exclusions ]
+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32
+ 2 1 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32
+ 3 1 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32
+ 4 1 2 3 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32
+ 5 1 2 3 4 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32
+ 6 1 2 3 4 5 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32
+ 7 1 2 3 4 5 6 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32
+ 8 1 2 3 4 5 6 7 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32
+ 9 1 2 3 4 5 6 7 8 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32
+ 10 1 2 3 4 5 6 7 8 9 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32
+ 11 1 2 3 4 5 6 7 8 9 10 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32
+ 12 1 2 3 4 5 6 7 8 9 10 11 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32
+ 13 1 2 3 4 5 6 7 8 9 10 11 12 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32
+ 14 1 2 3 4 5 6 7 8 9 10 11 12 13 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32
+ 15 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32
+ 16 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32
+ 17 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32
+ 18 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 19 20 21 22 23 24 25 26 27 28 29 30 31 32
+ 19 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 20 21 22 23 24 25 26 27 28 29 30 31 32
+ 20 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 22 23 24 25 26 27 28 29 30 31 32
+ 21 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 23 24 25 26 27 28 29 30 31 32
+ 22 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 23 24 25 26 27 28 29 30 31 32
+ 23 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 24 25 26 27 28 29 30 31 32
+ 24 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 25 26 27 28 29 30 31 32
+ 25 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 26 27 28 29 30 31 32
+ 26 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 27 28 29 30 31 32
+ 27 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 28 29 30 31 32
+ 28 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 29 30 31 32
+ 29 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 30 31 32
+ 30 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 32
+ 31 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 32
+ 32 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31
+
+
+; Include water topology
+[ moleculetype ]
+; molname	nrexcl
+SOL		2
+
+[ atoms ]
+; id  at type     res nr  res name  at name  cg nr  charge    mass
+  1   OW          1       SOL       OW       1      -0.834    16.00000
+  2   HW          1       SOL       HW1      1       0.417     1.00800
+  3   HW          1       SOL       HW2      1       0.417     1.00800
+
+
+[ settles ]
+; OW	funct	doh	dhh
+1       1       0.09572 0.15139
+
+[ exclusions ]
+1	2	3
+2	1	3
+3	1	2
+
+
+;#ifdef POSRES_WATER
+; Position restraint for each water oxygen
+;[ position_restraints ]
+;  i funct       fcx        fcy        fcz
+;   1    1       1000       1000       1000
+;#endif
+
+; Include topology for ions
+[ moleculetype ]
+; molname       nrexcl
+IB+             1       ; big positive ion
+
+[ atoms ]
+; id    at type         res nr  residu name     at name  cg nr  charge
+   1    IB                  1       IB+            IB      1    1.00000
+
+
+[ moleculetype ]
+; molname       nrexcl
+CA              1
+
+[ atoms ]
+; id    at type         res nr  residu name     at name  cg nr  charge
+   1    C0                  1       CA             CA      1    2.00000
+
+
+[ moleculetype ]
+; molname       nrexcl
+CL              1
+
+[ atoms ]
+; id    at type         res nr  residu name     at name  cg nr  charge
+   1    Cl                  1       CL             CL      1   -1.00000
+
+
+[ moleculetype ]
+; molname       nrexcl
+NA              1
+
+[ atoms ]
+; id    at type         res nr  residu name     at name  cg nr  charge
+   1    Na                  1       NA             NA      1    1.00000
+
+
+[ moleculetype ]
+; molname       nrexcl
+MG              1
+
+[ atoms ]
+; id    at type         res nr  residu name     at name  cg nr  charge
+   1    MG                  1       MG             MG      1    2.00000
+
+
+[ moleculetype ]
+; molname       nrexcl
+K               1
+
+[ atoms ]
+; id    at type         res nr  residu name     at name  cg nr  charge
+   1    K                   1       K              K       1    1.00000
+
+
+[ moleculetype ]
+; molname       nrexcl
+RB              1
+
+[ atoms ]
+; id    at type         res nr  residu name     at name  cg nr  charge
+   1    Rb                  1       RB             RB      1    1.00000
+
+
+[ moleculetype ]
+; molname       nrexcl
+CS              1
+
+[ atoms ]
+; id    at type         res nr  residu name     at name  cg nr  charge
+   1    Cs                  1       CS             CS      1    1.00000
+
+
+[ moleculetype ]
+; molname       nrexcl
+LI              1
+
+[ atoms ]
+; id    at type         res nr  residu name     at name  cg nr  charge
+   1    Li                  1       LI             LI      1    1.00000
+
+
+[ moleculetype ]
+; molname       nrexcl
+ZN              1
+
+[ atoms ]
+; id    at type         res nr  residu name     at name  cg nr  charge
+   1    Zn                  1       ZN             ZN      1    2.00000
+
+
+
+
+
+; Entries for the Joung ion atom types for TIP3P(TIP4P)
+[ moleculetype ]
+; molname       nrexcl
+NaJ              1
+
+[ atoms ]
+; id    at type         res nr  residu name     at name  cg nr  charge   mass
+1       amber99_338        1       NaJ            NaJ       1     1       22.99000
+
+[ moleculetype ]
+; molname       nrexcl
+ClJ              1
+
+[ atoms ]
+; id    at type         res nr  residu name     at name  cg nr  charge   mass
+1       amber99_333        1       ClJ            ClJ       1    -1       35.45000
+
+[ moleculetype ]
+; molname       nrexcl
+KJ               1
+
+[ atoms ]
+; id    at type         res nr  residu name     at name  cg nr  charge   mass
+1       amber99_337        1        KJ             KJ       1     1       39.10000
+; Entry ends
+
+[ moleculetype ]
+; molname       nrexcl
+NaS              1
+
+[ atoms ]
+; id    at type         res nr  residu name     at name  cg nr  charge   mass
+1       amber99_143        1       NaS            NaS       1     1       22.99000
+
+[ moleculetype ]
+; molname       nrexcl
+ClS              1
+
+[ atoms ]
+; id    at type         res nr  residu name     at name  cg nr  charge   mass
+1       amber99_144        1       ClS            ClS       1     -1    35.45000
+
+
+;spce water ions from Joung
+[ moleculetype ]
+; molname       nrexcl
+NaE             1
+
+[ atoms ]
+; id    at type         res nr  residu name     at name  cg nr  charge   mass
+1       amber99_356        1       NaJ           NaJ      1     1       22.99000
+
+[ moleculetype ]
+; molname       nrexcl
+ClE              1
+
+[ atoms ]
+; id    at type         res nr  residu name     at name  cg nr  charge   mass
+1       amber99_351        1       ClJ            ClJ       1    -1       35.45000
+
+
+
+[ system ]
+; Name
+ligand in water
+
+[ molecules ]
+; Compound        #mols
+MOL 1
+SOL               776
diff --git a/tests/generator/gromacs/outputs/deepmd_traj.gro b/tests/generator/gromacs/outputs/deepmd_traj.gro
new file mode 100644
index 000000000..77b5ef06e
--- /dev/null
+++ b/tests/generator/gromacs/outputs/deepmd_traj.gro
@@ -0,0 +1,210 @@
+ligand in water t=   0.00000 step= 0
+   32
+    1MOL     C1    1   2.763   2.029   0.966
+    1MOL     C2    2   2.844   2.141   0.941
+    1MOL     C3    3   2.788   2.268   0.958
+    1MOL     C4    4   2.653   2.285   0.991
+    1MOL     C5    5   2.576   2.171   1.011
+    1MOL     C6    6   2.630   2.042   1.007
+    1MOL    CL1    7   2.405   2.194   1.045
+    1MOL     C7    8   2.588   2.419   0.999
+    1MOL     O1    9   2.558   2.474   0.894
+    1MOL     N1   10   2.572   2.471   1.125
+    1MOL     C8   11   2.504   2.587   1.170
+    1MOL     C9   12   2.542   2.648   1.289
+    1MOL    C10   13   2.461   2.753   1.336
+    1MOL     N2   14   2.359   2.804   1.266
+    1MOL    C11   15   2.321   2.742   1.153
+    1MOL    C12   16   2.389   2.631   1.103
+    1MOL     N3   17   2.217   2.806   1.082
+    1MOL    C13   18   2.118   2.742   1.011
+    1MOL     O2   19   2.121   2.624   0.980
+    1MOL    C14   20   2.003   2.827   0.960
+    1MOL    CL2   21   2.875   2.415   0.920
+    1MOL     H1   22   2.026   2.932   0.936
+    1MOL     H2   23   2.810   1.932   0.951
+    1MOL     H3   24   2.945   2.132   0.902
+    1MOL     H4   25   2.577   1.954   1.041
+    1MOL     H5   26   2.608   2.408   1.196
+    1MOL     H6   27   2.624   2.605   1.346
+    1MOL     H7   28   2.483   2.804   1.430
+    1MOL     H8   29   2.357   2.582   1.012
+    1MOL     H9   30   2.203   2.904   1.105
+    1MOL    H10   31   1.920   2.816   1.031
+    1MOL    H11   32   1.967   2.787   0.864
+   3.24290   3.24290   2.29308   0.00000   0.00000   0.00000   0.00000   1.62145   1.62145
+ligand in water t=   0.01000 step= 10
+   32
+    1MOL     C1    1   2.761   2.033   0.962
+    1MOL     C2    2   2.842   2.141   0.934
+    1MOL     C3    3   2.783   2.264   0.948
+    1MOL     C4    4   2.649   2.280   0.984
+    1MOL     C5    5   2.571   2.168   1.010
+    1MOL     C6    6   2.626   2.042   1.002
+    1MOL    CL1    7   2.400   2.187   1.042
+    1MOL     C7    8   2.584   2.420   0.991
+    1MOL     O1    9   2.553   2.474   0.890
+    1MOL     N1   10   2.565   2.467   1.119
+    1MOL     C8   11   2.496   2.583   1.163
+    1MOL     C9   12   2.537   2.643   1.285
+    1MOL    C10   13   2.459   2.748   1.329
+    1MOL     N2   14   2.358   2.804   1.260
+    1MOL    C11   15   2.322   2.743   1.149
+    1MOL    C12   16   2.384   2.629   1.094
+    1MOL     N3   17   2.214   2.803   1.080
+    1MOL    C13   18   2.116   2.737   1.007
+    1MOL     O2   19   2.124   2.619   0.979
+    1MOL    C14   20   2.000   2.825   0.958
+    1MOL    CL2   21   2.870   2.409   0.913
+    1MOL     H1   22   2.032   2.931   0.946
+    1MOL     H2   23   2.795   1.933   0.935
+    1MOL     H3   24   2.944   2.127   0.898
+    1MOL     H4   25   2.560   1.961   1.028
+    1MOL     H5   26   2.577   2.402   1.197
+    1MOL     H6   27   2.625   2.615   1.340
+    1MOL     H7   28   2.479   2.790   1.427
+    1MOL     H8   29   2.349   2.586   1.001
+    1MOL     H9   30   2.202   2.904   1.088
+    1MOL    H10   31   1.920   2.834   1.033
+    1MOL    H11   32   1.961   2.779   0.866
+   3.24260   3.24260   2.29287   0.00000   0.00000   0.00000   0.00000   1.62130   1.62130
+ligand in water t=   0.02000 step= 20
+   32
+    1MOL     C1    1   2.755   2.036   0.961
+    1MOL     C2    2   2.835   2.148   0.934
+    1MOL     C3    3   2.774   2.272   0.943
+    1MOL     C4    4   2.643   2.288   0.987
+    1MOL     C5    5   2.566   2.176   1.014
+    1MOL     C6    6   2.626   2.050   1.001
+    1MOL    CL1    7   2.397   2.189   1.044
+    1MOL     C7    8   2.581   2.425   0.991
+    1MOL     O1    9   2.545   2.487   0.890
+    1MOL     N1   10   2.557   2.471   1.121
+    1MOL     C8   11   2.488   2.585   1.161
+    1MOL     C9   12   2.528   2.646   1.280
+    1MOL    C10   13   2.458   2.756   1.327
+    1MOL     N2   14   2.355   2.812   1.263
+    1MOL    C11   15   2.322   2.753   1.148
+    1MOL    C12   16   2.383   2.641   1.092
+    1MOL     N3   17   2.210   2.807   1.084
+    1MOL    C13   18   2.116   2.743   1.008
+    1MOL     O2   19   2.126   2.624   0.985
+    1MOL    C14   20   2.000   2.833   0.963
+    1MOL    CL2   21   2.865   2.413   0.909
+    1MOL     H1   22   2.048   2.928   0.941
+    1MOL     H2   23   2.795   1.936   0.954
+    1MOL     H3   24   2.939   2.145   0.900
+    1MOL     H4   25   2.572   1.957   1.003
+    1MOL     H5   26   2.586   2.409   1.200
+    1MOL     H6   27   2.612   2.612   1.338
+    1MOL     H7   28   2.487   2.800   1.424
+    1MOL     H8   29   2.347   2.599   0.999
+    1MOL     H9   30   2.196   2.906   1.107
+    1MOL    H10   31   1.925   2.837   1.043
+    1MOL    H11   32   1.957   2.793   0.869
+   3.24260   3.24260   2.29287   0.00000   0.00000   0.00000   0.00000   1.62130   1.62130
+ligand in water t=   0.03000 step= 30
+   32
+    1MOL     C1    1   2.757   2.030   0.959
+    1MOL     C2    2   2.828   2.145   0.932
+    1MOL     C3    3   2.766   2.269   0.938
+    1MOL     C4    4   2.637   2.288   0.985
+    1MOL     C5    5   2.566   2.171   1.013
+    1MOL     C6    6   2.621   2.043   0.996
+    1MOL    CL1    7   2.394   2.181   1.044
+    1MOL     C7    8   2.574   2.425   0.990
+    1MOL     O1    9   2.542   2.487   0.894
+    1MOL     N1   10   2.553   2.460   1.118
+    1MOL     C8   11   2.485   2.578   1.159
+    1MOL     C9   12   2.524   2.639   1.276
+    1MOL    C10   13   2.460   2.754   1.323
+    1MOL     N2   14   2.353   2.808   1.263
+    1MOL    C11   15   2.322   2.749   1.145
+    1MOL    C12   16   2.384   2.640   1.085
+    1MOL     N3   17   2.209   2.807   1.087
+    1MOL    C13   18   2.117   2.737   1.012
+    1MOL     O2   19   2.127   2.617   0.987
+    1MOL    C14   20   2.006   2.828   0.965
+    1MOL    CL2   21   2.864   2.407   0.903
+    1MOL     H1   22   2.027   2.932   0.941
+    1MOL     H2   23   2.805   1.932   0.965
+    1MOL     H3   24   2.932   2.137   0.901
+    1MOL     H4   25   2.556   1.960   1.018
+    1MOL     H5   26   2.604   2.407   1.191
+    1MOL     H6   27   2.601   2.589   1.332
+    1MOL     H7   28   2.498   2.809   1.412
+    1MOL     H8   29   2.350   2.594   0.994
+    1MOL     H9   30   2.175   2.893   1.129
+    1MOL    H10   31   1.932   2.842   1.047
+    1MOL    H11   32   1.946   2.787   0.881
+   3.24260   3.24260   2.29287   0.00000   0.00000   0.00000   0.00000   1.62130   1.62130
+ligand in water t=   0.04000 step= 40
+   32
+    1MOL     C1    1   2.749   2.035   0.960
+    1MOL     C2    2   2.820   2.149   0.924
+    1MOL     C3    3   2.762   2.277   0.934
+    1MOL     C4    4   2.631   2.290   0.978
+    1MOL     C5    5   2.563   2.173   1.007
+    1MOL     C6    6   2.615   2.047   0.994
+    1MOL    CL1    7   2.391   2.182   1.045
+    1MOL     C7    8   2.566   2.427   0.989
+    1MOL     O1    9   2.534   2.499   0.894
+    1MOL     N1   10   2.544   2.466   1.119
+    1MOL     C8   11   2.482   2.584   1.154
+    1MOL     C9   12   2.522   2.645   1.277
+    1MOL    C10   13   2.461   2.759   1.317
+    1MOL     N2   14   2.353   2.810   1.259
+    1MOL    C11   15   2.319   2.757   1.144
+    1MOL    C12   16   2.384   2.646   1.079
+    1MOL     N3   17   2.206   2.816   1.088
+    1MOL    C13   18   2.116   2.743   1.014
+    1MOL     O2   19   2.127   2.624   0.990
+    1MOL    C14   20   2.001   2.832   0.968
+    1MOL    CL2   21   2.861   2.412   0.896
+    1MOL     H1   22   2.046   2.924   0.932
+    1MOL     H2   23   2.802   1.939   0.953
+    1MOL     H3   24   2.927   2.147   0.905
+    1MOL     H4   25   2.556   1.966   1.034
+    1MOL     H5   26   2.585   2.410   1.198
+    1MOL     H6   27   2.601   2.606   1.340
+    1MOL     H7   28   2.496   2.812   1.408
+    1MOL     H8   29   2.348   2.610   0.984
+    1MOL     H9   30   2.170   2.895   1.144
+    1MOL    H10   31   1.937   2.844   1.055
+    1MOL    H11   32   1.956   2.774   0.885
+   3.24260   3.24260   2.29287   0.00000   0.00000   0.00000   0.00000   1.62130   1.62130
+ligand in water t=   0.05000 step= 50
+   32
+    1MOL     C1    1   2.752   2.043   0.956
+    1MOL     C2    2   2.823   2.156   0.919
+    1MOL     C3    3   2.767   2.281   0.930
+    1MOL     C4    4   2.633   2.296   0.969
+    1MOL     C5    5   2.562   2.180   1.000
+    1MOL     C6    6   2.621   2.052   0.999
+    1MOL    CL1    7   2.398   2.184   1.046
+    1MOL     C7    8   2.566   2.431   0.986
+    1MOL     O1    9   2.538   2.506   0.897
+    1MOL     N1   10   2.547   2.471   1.118
+    1MOL     C8   11   2.490   2.596   1.155
+    1MOL     C9   12   2.534   2.650   1.275
+    1MOL    C10   13   2.471   2.765   1.314
+    1MOL     N2   14   2.363   2.815   1.254
+    1MOL    C11   15   2.327   2.759   1.140
+    1MOL    C12   16   2.389   2.657   1.078
+    1MOL     N3   17   2.215   2.821   1.088
+    1MOL    C13   18   2.121   2.752   1.018
+    1MOL     O2   19   2.135   2.636   0.992
+    1MOL    C14   20   2.008   2.830   0.968
+    1MOL    CL2   21   2.868   2.418   0.889
+    1MOL     H1   22   2.046   2.925   0.927
+    1MOL     H2   23   2.788   1.939   0.950
+    1MOL     H3   24   2.927   2.145   0.887
+    1MOL     H4   25   2.570   1.959   1.021
+    1MOL     H5   26   2.561   2.403   1.196
+    1MOL     H6   27   2.619   2.608   1.330
+    1MOL     H7   28   2.501   2.817   1.406
+    1MOL     H8   29   2.359   2.618   0.982
+    1MOL     H9   30   2.185   2.907   1.135
+    1MOL    H10   31   1.937   2.863   1.046
+    1MOL    H11   32   1.947   2.783   0.889
+   3.24260   3.24260   2.29287   0.00000   0.00000   0.00000   0.00000   1.62130   1.62130
diff --git a/tests/generator/gromacs/outputs/model_devi.out b/tests/generator/gromacs/outputs/model_devi.out
new file mode 100644
index 000000000..ef8269b93
--- /dev/null
+++ b/tests/generator/gromacs/outputs/model_devi.out
@@ -0,0 +1,7 @@
+# step	max_devi_e	min_devi_e	avg_devi_e	max_devi_f	min_devi_f	avg_devi_f
+0	0.00000000e+00	0.00000000e+00	0.00000000e+00	7.71706129e-02	0.00000000e+00	0.00000000e+00
+10	0.00000000e+00	0.00000000e+00	0.00000000e+00	6.34340649e-02	0.00000000e+00	0.00000000e+00
+20	0.00000000e+00	0.00000000e+00	0.00000000e+00	8.21616157e-02	0.00000000e+00	0.00000000e+00
+30	0.00000000e+00	0.00000000e+00	0.00000000e+00	8.14654848e-02	0.00000000e+00	0.00000000e+00
+40	0.00000000e+00	0.00000000e+00	0.00000000e+00	1.25079288e-01	0.00000000e+00	0.00000000e+00
+50	0.00000000e+00	0.00000000e+00	0.00000000e+00	9.32908091e-02	0.00000000e+00	0.00000000e+00
diff --git a/tests/generator/gromacs/outputs/traj/0.gromacstrj b/tests/generator/gromacs/outputs/traj/0.gromacstrj
new file mode 100644
index 000000000..461ecf2fb
--- /dev/null
+++ b/tests/generator/gromacs/outputs/traj/0.gromacstrj
@@ -0,0 +1,35 @@
+ molecule
+ 32
+    1MOL      C    1   2.763   2.029   0.966
+    1MOL      C    2   2.844   2.141   0.941
+    1MOL      C    3   2.788   2.268   0.958
+    1MOL      C    4   2.653   2.285   0.991
+    1MOL      C    5   2.576   2.171   1.011
+    1MOL      C    6   2.630   2.042   1.007
+    1MOL     Cl    7   2.405   2.194   1.045
+    1MOL      C    8   2.588   2.419   0.999
+    1MOL      O    9   2.558   2.474   0.894
+    1MOL      N   10   2.572   2.471   1.125
+    1MOL      C   11   2.504   2.587   1.170
+    1MOL      C   12   2.542   2.648   1.289
+    1MOL      C   13   2.461   2.753   1.336
+    1MOL      N   14   2.359   2.804   1.266
+    1MOL      C   15   2.321   2.742   1.153
+    1MOL      C   16   2.389   2.631   1.103
+    1MOL      N   17   2.217   2.806   1.082
+    1MOL      C   18   2.118   2.742   1.011
+    1MOL      O   19   2.121   2.624   0.980
+    1MOL      C   20   2.003   2.827   0.960
+    1MOL     Cl   21   2.875   2.415   0.920
+    1MOL      H   22   2.026   2.932   0.936
+    1MOL      H   23   2.810   1.932   0.951
+    1MOL      H   24   2.945   2.132   0.902
+    1MOL      H   25   2.577   1.954   1.041
+    1MOL      H   26   2.608   2.408   1.196
+    1MOL      H   27   2.624   2.605   1.346
+    1MOL      H   28   2.483   2.804   1.430
+    1MOL      H   29   2.357   2.582   1.012
+    1MOL      H   30   2.203   2.904   1.105
+    1MOL      H   31   1.920   2.816   1.031
+    1MOL      H   32   1.967   2.787   0.864
+ 3.2429000000000006 3.2429000000000006 2.29308 0.0 0.0 0.0 0.0 1.6214500000000003 1.6214500000000003
\ No newline at end of file
diff --git a/tests/generator/gromacs/outputs/traj/10.gromacstrj b/tests/generator/gromacs/outputs/traj/10.gromacstrj
new file mode 100644
index 000000000..f5ce8cf7f
--- /dev/null
+++ b/tests/generator/gromacs/outputs/traj/10.gromacstrj
@@ -0,0 +1,35 @@
+ molecule
+ 32
+    1MOL      C    1   2.761   2.033   0.962
+    1MOL      C    2   2.842   2.141   0.934
+    1MOL      C    3   2.783   2.264   0.948
+    1MOL      C    4   2.649   2.280   0.984
+    1MOL      C    5   2.571   2.168   1.010
+    1MOL      C    6   2.626   2.042   1.002
+    1MOL     Cl    7   2.400   2.187   1.042
+    1MOL      C    8   2.584   2.420   0.991
+    1MOL      O    9   2.553   2.474   0.890
+    1MOL      N   10   2.565   2.467   1.119
+    1MOL      C   11   2.496   2.583   1.163
+    1MOL      C   12   2.537   2.643   1.285
+    1MOL      C   13   2.459   2.748   1.329
+    1MOL      N   14   2.358   2.804   1.260
+    1MOL      C   15   2.322   2.743   1.149
+    1MOL      C   16   2.384   2.629   1.094
+    1MOL      N   17   2.214   2.803   1.080
+    1MOL      C   18   2.116   2.737   1.007
+    1MOL      O   19   2.124   2.619   0.979
+    1MOL      C   20   2.000   2.825   0.958
+    1MOL     Cl   21   2.870   2.409   0.913
+    1MOL      H   22   2.032   2.931   0.946
+    1MOL      H   23   2.795   1.933   0.935
+    1MOL      H   24   2.944   2.127   0.898
+    1MOL      H   25   2.560   1.961   1.028
+    1MOL      H   26   2.577   2.402   1.197
+    1MOL      H   27   2.625   2.615   1.340
+    1MOL      H   28   2.479   2.790   1.427
+    1MOL      H   29   2.349   2.586   1.001
+    1MOL      H   30   2.202   2.904   1.088
+    1MOL      H   31   1.920   2.834   1.033
+    1MOL      H   32   1.961   2.779   0.866
+ 3.2426000000000004 3.2426000000000004 2.29287 0.0 0.0 0.0 0.0 1.6213000000000002 1.6213000000000002
\ No newline at end of file
diff --git a/tests/generator/gromacs/outputs/traj/20.gromacstrj b/tests/generator/gromacs/outputs/traj/20.gromacstrj
new file mode 100644
index 000000000..25128b32a
--- /dev/null
+++ b/tests/generator/gromacs/outputs/traj/20.gromacstrj
@@ -0,0 +1,35 @@
+ molecule
+ 32
+    1MOL      C    1   2.755   2.036   0.961
+    1MOL      C    2   2.835   2.148   0.934
+    1MOL      C    3   2.774   2.272   0.943
+    1MOL      C    4   2.643   2.288   0.987
+    1MOL      C    5   2.566   2.176   1.014
+    1MOL      C    6   2.626   2.050   1.001
+    1MOL     Cl    7   2.397   2.189   1.044
+    1MOL      C    8   2.581   2.425   0.991
+    1MOL      O    9   2.545   2.487   0.890
+    1MOL      N   10   2.557   2.471   1.121
+    1MOL      C   11   2.488   2.585   1.161
+    1MOL      C   12   2.528   2.646   1.280
+    1MOL      C   13   2.458   2.756   1.327
+    1MOL      N   14   2.355   2.812   1.263
+    1MOL      C   15   2.322   2.753   1.148
+    1MOL      C   16   2.383   2.641   1.092
+    1MOL      N   17   2.210   2.807   1.084
+    1MOL      C   18   2.116   2.743   1.008
+    1MOL      O   19   2.126   2.624   0.985
+    1MOL      C   20   2.000   2.833   0.963
+    1MOL     Cl   21   2.865   2.413   0.909
+    1MOL      H   22   2.048   2.928   0.941
+    1MOL      H   23   2.795   1.936   0.954
+    1MOL      H   24   2.939   2.145   0.900
+    1MOL      H   25   2.572   1.957   1.003
+    1MOL      H   26   2.586   2.409   1.200
+    1MOL      H   27   2.612   2.612   1.338
+    1MOL      H   28   2.487   2.800   1.424
+    1MOL      H   29   2.347   2.599   0.999
+    1MOL      H   30   2.196   2.906   1.107
+    1MOL      H   31   1.925   2.837   1.043
+    1MOL      H   32   1.957   2.793   0.869
+ 3.2426000000000004 3.2426000000000004 2.29287 0.0 0.0 0.0 0.0 1.6213000000000002 1.6213000000000002
\ No newline at end of file
diff --git a/tests/generator/gromacs/outputs/traj/30.gromacstrj b/tests/generator/gromacs/outputs/traj/30.gromacstrj
new file mode 100644
index 000000000..7aa548c5f
--- /dev/null
+++ b/tests/generator/gromacs/outputs/traj/30.gromacstrj
@@ -0,0 +1,35 @@
+ molecule
+ 32
+    1MOL      C    1   2.757   2.030   0.959
+    1MOL      C    2   2.828   2.145   0.932
+    1MOL      C    3   2.766   2.269   0.938
+    1MOL      C    4   2.637   2.288   0.985
+    1MOL      C    5   2.566   2.171   1.013
+    1MOL      C    6   2.621   2.043   0.996
+    1MOL     Cl    7   2.394   2.181   1.044
+    1MOL      C    8   2.574   2.425   0.990
+    1MOL      O    9   2.542   2.487   0.894
+    1MOL      N   10   2.553   2.460   1.118
+    1MOL      C   11   2.485   2.578   1.159
+    1MOL      C   12   2.524   2.639   1.276
+    1MOL      C   13   2.460   2.754   1.323
+    1MOL      N   14   2.353   2.808   1.263
+    1MOL      C   15   2.322   2.749   1.145
+    1MOL      C   16   2.384   2.640   1.085
+    1MOL      N   17   2.209   2.807   1.087
+    1MOL      C   18   2.117   2.737   1.012
+    1MOL      O   19   2.127   2.617   0.987
+    1MOL      C   20   2.006   2.828   0.965
+    1MOL     Cl   21   2.864   2.407   0.903
+    1MOL      H   22   2.027   2.932   0.941
+    1MOL      H   23   2.805   1.932   0.965
+    1MOL      H   24   2.932   2.137   0.901
+    1MOL      H   25   2.556   1.960   1.018
+    1MOL      H   26   2.604   2.407   1.191
+    1MOL      H   27   2.601   2.589   1.332
+    1MOL      H   28   2.498   2.809   1.412
+    1MOL      H   29   2.350   2.594   0.994
+    1MOL      H   30   2.175   2.893   1.129
+    1MOL      H   31   1.932   2.842   1.047
+    1MOL      H   32   1.946   2.787   0.881
+ 3.2426000000000004 3.2426000000000004 2.29287 0.0 0.0 0.0 0.0 1.6213000000000002 1.6213000000000002
\ No newline at end of file
diff --git a/tests/generator/gromacs/outputs/traj/40.gromacstrj b/tests/generator/gromacs/outputs/traj/40.gromacstrj
new file mode 100644
index 000000000..ede58997a
--- /dev/null
+++ b/tests/generator/gromacs/outputs/traj/40.gromacstrj
@@ -0,0 +1,35 @@
+ molecule
+ 32
+    1MOL      C    1   2.749   2.035   0.960
+    1MOL      C    2   2.820   2.149   0.924
+    1MOL      C    3   2.762   2.277   0.934
+    1MOL      C    4   2.631   2.290   0.978
+    1MOL      C    5   2.563   2.173   1.007
+    1MOL      C    6   2.615   2.047   0.994
+    1MOL     Cl    7   2.391   2.182   1.045
+    1MOL      C    8   2.566   2.427   0.989
+    1MOL      O    9   2.534   2.499   0.894
+    1MOL      N   10   2.544   2.466   1.119
+    1MOL      C   11   2.482   2.584   1.154
+    1MOL      C   12   2.522   2.645   1.277
+    1MOL      C   13   2.461   2.759   1.317
+    1MOL      N   14   2.353   2.810   1.259
+    1MOL      C   15   2.319   2.757   1.144
+    1MOL      C   16   2.384   2.646   1.079
+    1MOL      N   17   2.206   2.816   1.088
+    1MOL      C   18   2.116   2.743   1.014
+    1MOL      O   19   2.127   2.624   0.990
+    1MOL      C   20   2.001   2.832   0.968
+    1MOL     Cl   21   2.861   2.412   0.896
+    1MOL      H   22   2.046   2.924   0.932
+    1MOL      H   23   2.802   1.939   0.953
+    1MOL      H   24   2.927   2.147   0.905
+    1MOL      H   25   2.556   1.966   1.034
+    1MOL      H   26   2.585   2.410   1.198
+    1MOL      H   27   2.601   2.606   1.340
+    1MOL      H   28   2.496   2.812   1.408
+    1MOL      H   29   2.348   2.610   0.984
+    1MOL      H   30   2.170   2.895   1.144
+    1MOL      H   31   1.937   2.844   1.055
+    1MOL      H   32   1.956   2.774   0.885
+ 3.2426000000000004 3.2426000000000004 2.29287 0.0 0.0 0.0 0.0 1.6213000000000002 1.6213000000000002
\ No newline at end of file
diff --git a/tests/generator/gromacs/outputs/traj/50.gromacstrj b/tests/generator/gromacs/outputs/traj/50.gromacstrj
new file mode 100644
index 000000000..b51d3ac8f
--- /dev/null
+++ b/tests/generator/gromacs/outputs/traj/50.gromacstrj
@@ -0,0 +1,35 @@
+ molecule
+ 32
+    1MOL      C    1   2.752   2.043   0.956
+    1MOL      C    2   2.823   2.156   0.919
+    1MOL      C    3   2.767   2.281   0.930
+    1MOL      C    4   2.633   2.296   0.969
+    1MOL      C    5   2.562   2.180   1.000
+    1MOL      C    6   2.621   2.052   0.999
+    1MOL     Cl    7   2.398   2.184   1.046
+    1MOL      C    8   2.566   2.431   0.986
+    1MOL      O    9   2.538   2.506   0.897
+    1MOL      N   10   2.547   2.471   1.118
+    1MOL      C   11   2.490   2.596   1.155
+    1MOL      C   12   2.534   2.650   1.275
+    1MOL      C   13   2.471   2.765   1.314
+    1MOL      N   14   2.363   2.815   1.254
+    1MOL      C   15   2.327   2.759   1.140
+    1MOL      C   16   2.389   2.657   1.078
+    1MOL      N   17   2.215   2.821   1.088
+    1MOL      C   18   2.121   2.752   1.018
+    1MOL      O   19   2.135   2.636   0.992
+    1MOL      C   20   2.008   2.830   0.968
+    1MOL     Cl   21   2.868   2.418   0.889
+    1MOL      H   22   2.046   2.925   0.927
+    1MOL      H   23   2.788   1.939   0.950
+    1MOL      H   24   2.927   2.145   0.887
+    1MOL      H   25   2.570   1.959   1.021
+    1MOL      H   26   2.561   2.403   1.196
+    1MOL      H   27   2.619   2.608   1.330
+    1MOL      H   28   2.501   2.817   1.406
+    1MOL      H   29   2.359   2.618   0.982
+    1MOL      H   30   2.185   2.907   1.135
+    1MOL      H   31   1.937   2.863   1.046
+    1MOL      H   32   1.947   2.783   0.889
+ 3.2426000000000004 3.2426000000000004 2.29287 0.0 0.0 0.0 0.0 1.6213000000000002 1.6213000000000002
\ No newline at end of file
diff --git a/tests/generator/out_data_post_fp_abacus/02.fp/data.000/box.raw b/tests/generator/out_data_post_fp_abacus/02.fp/data.000/box.raw
new file mode 100644
index 000000000..01d8995ec
--- /dev/null
+++ b/tests/generator/out_data_post_fp_abacus/02.fp/data.000/box.raw
@@ -0,0 +1,2 @@
+1.025655610217515346e+01 0.000000000000000000e+00 0.000000000000000000e+00 -2.453176520368934022e-01 9.812844512520625173e+00 0.000000000000000000e+00 -2.571030495450233877e-01 -3.012911137533678674e-01 9.829343206252350029e+00
+1.025655610217515346e+01 0.000000000000000000e+00 0.000000000000000000e+00 -2.453176520368934022e-01 9.812844512520625173e+00 0.000000000000000000e+00 -2.571030495450233877e-01 -3.012911137533678674e-01 9.829343206252350029e+00
diff --git a/tests/generator/out_data_post_fp_abacus/02.fp/data.000/coord.raw b/tests/generator/out_data_post_fp_abacus/02.fp/data.000/coord.raw
new file mode 100644
index 000000000..c80e71221
--- /dev/null
+++ b/tests/generator/out_data_post_fp_abacus/02.fp/data.000/coord.raw
@@ -0,0 +1,2 @@
+5.347517871106284737e+00 4.132988354621125460e+00 3.424088636840314059e+00 4.009958403600426990e+00 5.010068005448031769e+00 4.173708338410142993e+00 5.589177774899359186e+00 5.082417976644874713e+00 4.866118062755765195e+00 4.705248126799496333e+00 3.519008599051845820e+00 4.886068054813499373e+00 4.922268040401967859e+00 4.472648219399557590e+00 4.376728257586134596e+00
+5.968697623809181785e+00 4.638388153417038140e+00 4.157528344851540325e+00 4.642988151585738521e+00 5.198057930607595800e+00 5.127907958534914101e+00 4.762218104119249062e+00 3.493178609334990803e+00 4.694188131202577274e+00 4.457588225395072712e+00 4.603488167311027723e+00 3.412468641466336106e+00 4.907298046361653121e+00 4.456928225657824427e+00 4.373228258979515282e+00
diff --git a/tests/generator/out_data_post_fp_abacus/02.fp/data.000/energy.raw b/tests/generator/out_data_post_fp_abacus/02.fp/data.000/energy.raw
new file mode 100644
index 000000000..d7e762650
--- /dev/null
+++ b/tests/generator/out_data_post_fp_abacus/02.fp/data.000/energy.raw
@@ -0,0 +1,2 @@
+-2.197924465754728089e+02
+-2.197641367648340349e+02
diff --git a/tests/generator/out_data_post_fp_abacus/02.fp/data.000/force.raw b/tests/generator/out_data_post_fp_abacus/02.fp/data.000/force.raw
new file mode 100644
index 000000000..1e42ae234
--- /dev/null
+++ b/tests/generator/out_data_post_fp_abacus/02.fp/data.000/force.raw
@@ -0,0 +1,2 @@
+7.607500000000000373e-02 3.334309999999999774e-01 -1.210559999999999969e-01 -4.998139999999999805e-01 1.840160000000000129e-01 -5.376000000000000223e-02 1.661246000000000000e+00 1.279636999999999913e+00 1.377318999999999960e+00 -5.203000000000000159e-03 4.784840000000000204e-01 3.535690000000000222e-01 -1.232302999999999926e+00 -2.275568999999999953e+00 -1.556071999999999900e+00
+1.613670000000000104e-01 -2.791150000000000020e-01 2.375379999999999991e-01 -4.386079999999999979e-01 1.208299999999999999e-02 -8.075300000000000533e-02 -3.543080000000000118e-01 -2.385815000000000019e+00 9.172599999999999643e-01 -8.628430000000000266e-01 2.835719999999999907e-01 -4.649679999999999924e-01 1.494391999999999943e+00 2.369276000000000160e+00 -6.090769999999999795e-01
diff --git a/tests/generator/out_data_post_fp_abacus/02.fp/data.000/set.000/box.npy b/tests/generator/out_data_post_fp_abacus/02.fp/data.000/set.000/box.npy
new file mode 100644
index 000000000..5493f23dc
Binary files /dev/null and b/tests/generator/out_data_post_fp_abacus/02.fp/data.000/set.000/box.npy differ
diff --git a/tests/generator/out_data_post_fp_abacus/02.fp/data.000/set.000/coord.npy b/tests/generator/out_data_post_fp_abacus/02.fp/data.000/set.000/coord.npy
new file mode 100644
index 000000000..9ef5c3713
Binary files /dev/null and b/tests/generator/out_data_post_fp_abacus/02.fp/data.000/set.000/coord.npy differ
diff --git a/tests/generator/out_data_post_fp_abacus/02.fp/data.000/set.000/energy.npy b/tests/generator/out_data_post_fp_abacus/02.fp/data.000/set.000/energy.npy
new file mode 100644
index 000000000..a9e9c21e5
Binary files /dev/null and b/tests/generator/out_data_post_fp_abacus/02.fp/data.000/set.000/energy.npy differ
diff --git a/tests/generator/out_data_post_fp_abacus/02.fp/data.000/set.000/force.npy b/tests/generator/out_data_post_fp_abacus/02.fp/data.000/set.000/force.npy
new file mode 100644
index 000000000..6c90fae84
Binary files /dev/null and b/tests/generator/out_data_post_fp_abacus/02.fp/data.000/set.000/force.npy differ
diff --git a/tests/generator/out_data_post_fp_abacus/02.fp/data.000/set.000/virial.npy b/tests/generator/out_data_post_fp_abacus/02.fp/data.000/set.000/virial.npy
new file mode 100644
index 000000000..8b7077794
Binary files /dev/null and b/tests/generator/out_data_post_fp_abacus/02.fp/data.000/set.000/virial.npy differ
diff --git a/tests/generator/out_data_post_fp_abacus/02.fp/data.000/type.raw b/tests/generator/out_data_post_fp_abacus/02.fp/data.000/type.raw
new file mode 100644
index 000000000..0b21c0d0e
--- /dev/null
+++ b/tests/generator/out_data_post_fp_abacus/02.fp/data.000/type.raw
@@ -0,0 +1,5 @@
+0
+0
+0
+0
+1
diff --git a/tests/generator/out_data_post_fp_abacus/02.fp/data.000/type_map.raw b/tests/generator/out_data_post_fp_abacus/02.fp/data.000/type_map.raw
new file mode 100644
index 000000000..35025b8b1
--- /dev/null
+++ b/tests/generator/out_data_post_fp_abacus/02.fp/data.000/type_map.raw
@@ -0,0 +1,2 @@
+H
+C
diff --git a/tests/generator/out_data_post_fp_abacus/02.fp/data.000/virial.raw b/tests/generator/out_data_post_fp_abacus/02.fp/data.000/virial.raw
new file mode 100644
index 000000000..bd961b15b
--- /dev/null
+++ b/tests/generator/out_data_post_fp_abacus/02.fp/data.000/virial.raw
@@ -0,0 +1,2 @@
+1.577361027367633950e+00 7.219745599453539775e-01 8.379100448482763586e-01 7.219745599453539775e-01 2.902466263928850099e-01 5.136411252101861225e-01 8.379100448482763586e-01 5.136411252101861225e-01 9.625665818900658310e-01
+7.090754003383151760e-01 -8.138276466222123251e-02 3.493695919755006041e-01 -8.138276466222123251e-02 2.277046360201712805e+00 -9.675196172345627010e-01 3.493695919755006041e-01 -9.675196172345627010e-01 6.106750335337453039e-01
diff --git a/tests/generator/out_data_post_fp_abacus/02.fp/task.001.000000/INPUT b/tests/generator/out_data_post_fp_abacus/02.fp/task.001.000000/INPUT
new file mode 100644
index 000000000..2b76680e7
--- /dev/null
+++ b/tests/generator/out_data_post_fp_abacus/02.fp/task.001.000000/INPUT
@@ -0,0 +1,14 @@
+INPUT_PARAMETERS
+ntype 2
+pseudo_dir ./
+ecutwfc 80.000000
+mixing_type pulay
+mixing_beta 0.400000
+symmetry 1
+nbands 5.000000
+nspin 1
+ks_solver cg
+smearing fixed
+sigma 0.001000
+force 1
+stress 1
diff --git a/tests/generator/out_data_post_fp_abacus/02.fp/task.001.000000/KPT b/tests/generator/out_data_post_fp_abacus/02.fp/task.001.000000/KPT
new file mode 100644
index 000000000..5ab6cd6d4
--- /dev/null
+++ b/tests/generator/out_data_post_fp_abacus/02.fp/task.001.000000/KPT
@@ -0,0 +1,4 @@
+K_POINTS
+0
+Gamma
+1 1 1 0 0 0 
\ No newline at end of file
diff --git a/tests/generator/out_data_post_fp_abacus/02.fp/task.001.000000/OUT.ABACUS/INPUT b/tests/generator/out_data_post_fp_abacus/02.fp/task.001.000000/OUT.ABACUS/INPUT
new file mode 100644
index 000000000..c656f3216
--- /dev/null
+++ b/tests/generator/out_data_post_fp_abacus/02.fp/task.001.000000/OUT.ABACUS/INPUT
@@ -0,0 +1,229 @@
+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
+pseudo_type         auto #the type pseudo files
+dft_functional      none #exchange correlation functional
+calculation         scf #test; scf; relax; nscf; ienvelope; istate;
+ntype               2 #atom species number
+nspin               1 #1: single spin; 2: up and down spin;
+nbands              5 #number of bands
+nbands_istate       5 #number of bands around Fermi level for istate calulation
+symmetry            1 #turn symmetry on or off
+nelec               0 #input number of electrons
+
+#Parameters (2.PW)
+ecutwfc             80 ##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
+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
+
+#Parameters (3.Relaxation)
+ks_solver           cg #cg; david; lapack; genelpa; hpseps;
+niter               40 ##number of electron iterations
+vna                 0 #use the vna or not
+grid_speed          1 #1:normal 2:fast
+force_set           0 #output the force_set or not
+nstep               1 #number of ion iteration steps
+out_stru            0 #output the structure files after each ion step
+force_thr           0.001 #force threshold, unit: Ry/Bohr
+force_thr_ev        0.0257112 #force threshold, unit: eV/Angstrom
+force_thr_ev2       0 #force invalid threshold, 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           ie #ie(for electrons); i(for ions);
+out_dm              0 #>0 output density matrix
+
+#Parameters (4.LCAO)
+basis_type          pw #PW; LCAO in pw; LCAO
+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_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
+sigma               0.001 #energy range for smearing
+
+#Parameters (6.Charge Mixing)
+mixing_type         pulay #plain; kerker; pulay; pulay-kerker
+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_sigma           0.07 #gauss b coefficeinet(default=0.07)
+
+#Parameters (8.Technique)
+gamma_only          0 #gamma only
+diago_proc          4 #number of proc used to diago
+npool               1 #number of pools for k points, pw only
+sparse_matrix       0 #use sparse matrix, in DMM
+atom_distribution   0 #distribute atoms, in DMM
+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_dt               -1 #time step
+md_nresn            3 #parameter during integrater
+md_nyosh            3 #parameter during integrater
+md_qmass            1 #mass of thermostat
+md_tfirst           -1 #temperature first
+md_tlast            -1 #temperature last
+md_dumpmdfred       1 #The period to dump MD information for monitoring and restarting MD
+md_mdoutpath        mdoutput #output path of md
+md_domsd            0 #whether compute <r(t)-r(0)>
+md_domsdatom        0 #whether compute msd for each atom
+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
+md_msdstarttime     1 #choose which step that msd be calculated
+
+#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.Bfield)
+bfield              0 #add magnetic field
+bfield_teslax       0 #magnetic field strength
+bfield_teslay       0 #magnetic field strength
+bfield_teslaz       0 #magnetic field strength
+bfield_gauge_x      0 #magnetic field gauge origin
+bfield_gauge_y      0 #magnetic field gauge origin
+bfield_gauge_z      0 #magnetic field gauge origin
+
+#Parameters (13.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
+zeeman_in_h         1 #calculate the zeeman term or not
+test_force          0 #test the force
+test_stress         0 #test the force
+
+#Parameters (14.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 (15.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 (16.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_n               0 #number of 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
+starting_spin_angle 0 #starting_spin_angle
+
+#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
+val_elec_01         1 #val_elec_01
+val_elec_02         1 #val_elec_02
+val_elec_03         1 #val_elec_03
+vext                0 #add extern potential or not
+vext_dire           1 #extern potential direction
+
+#Parameters (18.berry_wannier)
+berry_phase         0 #calculate berry phase or not
+gdir                3 #calculate the polarization in the direction of the lattice 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/generator/out_data_post_fp_abacus/02.fp/task.001.000000/OUT.ABACUS/running_scf.log b/tests/generator/out_data_post_fp_abacus/02.fp/task.001.000000/OUT.ABACUS/running_scf.log
new file mode 100644
index 000000000..24b285641
--- /dev/null
+++ b/tests/generator/out_data_post_fp_abacus/02.fp/task.001.000000/OUT.ABACUS/running_scf.log
@@ -0,0 +1,601 @@
+                                                                                     
+                             WELCOME TO ABACUS                                       
+                                                                                     
+               'Atomic-orbital Based Ab-initio Computation at UStc'                  
+                                                                                     
+                     Website: http://abacus.ustc.edu.cn/                             
+                                                                                     
+    Version: Parallel, v2.1.0
+    Processor Number is 4
+    Start Time is Tue Jun  1 15:07:47 2021
+                                                                                     
+ ------------------------------------------------------------------------------------
+
+ READING GENERAL INFORMATION
+                           global_out_dir = OUT.ABACUS/
+                           global_in_card = INPUT
+                               pseudo_dir = ./
+                              pseudo_type = auto
+                                    DRANK = 1
+                                    DSIZE = 4
+                                   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
+                      start magnetization = FALSE
+                      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
+
+ READING ATOM TYPE 2
+                               atom label = C
+                      start magnetization = FALSE
+                      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
+
+                        TOTAL ATOM NUMBER = 5
+
+ CARTESIAN COORDINATES ( UNIT = 1.88973 Bohr ).
+         atom                   x                   y                   z                 mag
+      tauc_H1             5.34752       4.13299000001             3.42409                   0
+      tauc_H2       4.00995999999             5.01007             4.17371                   0
+      tauc_H3             5.58918       5.08242000001       4.86611999999                   0
+      tauc_H4             4.70525       3.51901000001             4.88607                   0
+      tauc_C1             4.92227       4.47265000001             4.37673                   0
+
+
+                          Volume (Bohr^3) = 6676.0271937
+                             Volume (A^3) = 989.283980644
+
+ Lattice vectors: (Cartesian coordinate: in unit of a_0)
+       +10.2565601854                  +0                  +0
+        -0.2453177497       +9.8128484191                  +0
+        -0.2571031519       -0.3012912337       +9.8293471194
+ Reciprocal vectors: (Cartesian coordinate: in unit of 2 pi/a_0)
+     +0.0974985747584   +0.00243742998334   +0.00262495228314
+                   -0     +0.101907209537   +0.00312368141153
+                   +0                  -0     +0.101736156822
+
+
+
+
+ >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+ |                                                                    |
+ | 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 = 5
+ DONE : SETUP UNITCELL Time : 0.248472929001 (SEC)
+
+
+
+
+
+ >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+ |                                                                    |
+ | Doing symmetry analysis:                                           |
+ | We calculate the norm of 3 vectors and the angles between them,    |
+ | the type of Bravais lattice is given. We can judge if the unticell |
+ | is a primitive cell. Finally we give the point group operation for |
+ | this unitcell. We we use the point group operations to do symmetry |
+ | analysis on given k-point mesh and the charge density.             |
+ |                                                                    |
+ <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<
+
+
+
+
+ LATTICE VECTORS: (CARTESIAN COORDINATE: IN UNIT OF A0)
+       +10.2565601854                  +0                  +0
+        -0.2453177497       +9.8128484191                  +0
+        -0.2571031519       -0.3012912337       +9.8293471194
+                       right hand lattice = 1
+                                   NORM_A = 10.2565601854
+                                   NORM_B = 9.81591436875
+                                   NORM_C = 9.83732398734
+                           ALPHA (DEGREE) = 91.4320759898
+                           BETA  (DEGREE) = 91.7171031174
+                           GAMMA (DEGREE) = 91.4976230389
+                             BRAVAIS TYPE = 14
+                     BRAVAIS LATTICE NAME = 14. Triclinic cell
+ STANDARD LATTICE VECTORS: (CARTESIAN COORDINATE: IN UNIT OF A0)
+       +10.2565601854                  +0                  +0
+        -0.2453177497       +9.8128484191                  +0
+        -0.2571031519       -0.3012912337       +9.8293471194
+                                    IBRAV = 14
+                                  BRAVAIS = TRICLINIC CELL
+                     LATTICE CONSTAddNT A = 24.3134388692
+                                B/A RATIO = 1.20720410464
+                                C/A RATIO = 1.18773716153
+                               COS(ALPHA) = 0.878270383691
+                                COS(BETA) = 0.653779913716
+                               COS(GAMMA) = 0.215574501928
+                                    ibrav = 14
+                        ROTATION MATRICES = 2
+              PURE POINT GROUP OPERATIONS = 1
+                   SPACE GROUP OPERATIONS = 1
+                              POINT GROUP = C_1
+ DONE : SYMMETRY Time : 0.302663087845 (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
+                               nkstot_ibz = 1
+      IBZ             DirectX             DirectY             DirectZ              Weight    ibz2bz
+        1                   0                   0                   0                   1         0
+                               nkstot now = 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 : 0.304226875305 (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) = 80
+            [fft grid for wave functions] = 120, 108, 108
+          [fft grid for charge/potential] = 120, 108, 108
+                      [fft grid division] = 1, 1, 1
+      [big fft grid for charge/potential] = 120, 108, 108
+                                     nbxx = 349920
+                                     nrxx = 349920
+
+ SETUP PLANE WAVES FOR CHARGE/POTENTIAL
+                    number of plane waves = 645411
+                         number of sticks = 9153
+
+ SETUP PLANE WAVES FOR WAVE FUNCTIONS
+                    number of plane waves = 80695
+                         number of sticks = 2293
+
+ PARALLEL PW FOR CHARGE/POTENTIAL
+     PROC   COLUMNS(POT)             PW
+        1           2289         161355
+        2           2288         161352
+        3           2288         161352
+        4           2288         161352
+ --------------- sum -------------------
+        4           9153         645411
+
+ PARALLEL PW FOR WAVE FUNCTIONS
+     PROC     COLUMNS(W)             PW
+        1            572          20178
+        2            574          20172
+        3            573          20172
+        4            574          20173
+ --------------- sum -------------------
+        4           2293          80695
+
+ SETUP COORDINATES OF PLANE WAVES
+              number of total plane waves = 645411
+
+ SETUP COORDINATES OF PLANE WAVES
+                            number of |g| = 152312
+                                  max |g| = 28.9459422956
+                                  min |g| = 0
+ DONE : INIT PLANEWAVE Time : 0.861092805862 (SEC)
+
+                                     npwx = 20178
+
+ 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 : 6.48073101044 (SEC)
+
+
+ Init Non-Local PseudoPotential table : 
+ Init Non-Local-Pseudopotential done.
+ DONE : NON-LOCAL POTENTIAL Time : 6.48683285713 (SEC)
+
+                                start_pot = atomic
+ DONE : INIT POTENTIAL Time : 7.61773 (SEC)
+
+
+ Make real space PAO into reciprocal space.
+       max mesh points in Pseudopotential = 601
+     dq(describe PAO in reciprocal space) = 0.01
+                                    max q = 1078
+
+ number of pseudo atomic orbitals for H is 0
+
+ number of pseudo atomic orbitals for C is 0
+ DONE : INIT BASIS Time : 7.74402 (SEC)
+
+ -------------------------------------------
+ -------------------------------------------
+
+ PW ALGORITHM --------------- ION=   1  ELEC=   1--------------------------------
+  K-point    CG iter num      Time(Sec)
+        1      10.800000       1.100000
+
+ Density error is 0.716228562297
+                          Error Threshold = 0.010000000000
+
+       Energy                       Rydberg                            eV
+   E_KohnSham              -16.077989743340             -218.752272894988
+     E_Harris              -16.416413004613             -223.356757584032
+      E_Fermi               -1.047696916925              -14.254647847209
+
+ PW ALGORITHM --------------- ION=   1  ELEC=   2--------------------------------
+  K-point    CG iter num      Time(Sec)
+        1       2.600000       0.340000
+
+ Density error is 0.053485286288
+                          Error Threshold = 0.008952857029
+
+       Energy                       Rydberg                            eV
+   E_KohnSham              -16.147852555191             -219.702805214460
+     E_Harris              -16.170227865721             -220.007236932187
+      E_Fermi               -0.757274295387              -10.303245366204
+
+ PW ALGORITHM --------------- ION=   1  ELEC=   3--------------------------------
+  K-point    CG iter num      Time(Sec)
+        1       3.400000       0.420000
+
+ Density error is 0.014597674496
+                          Error Threshold = 0.000668566079
+
+       Energy                       Rydberg                            eV
+   E_KohnSham              -16.152630737187             -219.767815715679
+     E_Harris              -16.159901269386             -219.866736381080
+      E_Fermi               -0.678151111752               -9.226719224862
+
+ PW ALGORITHM --------------- ION=   1  ELEC=   4--------------------------------
+  K-point    CG iter num      Time(Sec)
+        1       2.600000       0.330000
+
+ Density error is 0.002894513932
+                          Error Threshold = 0.000182470931
+
+       Energy                       Rydberg                            eV
+   E_KohnSham              -16.153987551063             -219.786276115520
+     E_Harris              -16.155383261882             -219.805265735428
+      E_Fermi               -0.669796821983               -9.113053281256
+
+ PW ALGORITHM --------------- ION=   1  ELEC=   5--------------------------------
+  K-point    CG iter num      Time(Sec)
+        1       3.000000       0.370000
+
+ Density error is 0.000178084710
+                          Error Threshold = 0.000036181424
+
+       Energy                       Rydberg                            eV
+   E_KohnSham              -16.154367813314             -219.791449848876
+     E_Harris              -16.154442303768             -219.792463343494
+      E_Fermi               -0.654331591572               -8.902638026784
+
+ PW ALGORITHM --------------- ION=   1  ELEC=   6--------------------------------
+  K-point    CG iter num      Time(Sec)
+        1       3.200000       0.390000
+
+ Density error is 0.000016407178
+                          Error Threshold = 0.000002226059
+
+       Energy                       Rydberg                            eV
+   E_KohnSham              -16.154436359380             -219.792382465939
+     E_Harris              -16.154443715521             -219.792482551379
+      E_Fermi               -0.653660775768               -8.893511109543
+
+ PW ALGORITHM --------------- ION=   1  ELEC=   7--------------------------------
+  K-point    CG iter num      Time(Sec)
+        1       4.000000       0.470000
+
+ Density error is 0.000014008850
+                          Error Threshold = 0.000000205090
+
+       Energy                       Rydberg                            eV
+   E_KohnSham              -16.154437877417             -219.792403119902
+     E_Harris              -16.154445243508             -219.792503340712
+      E_Fermi               -0.654658037287               -8.907079548594
+
+ PW ALGORITHM --------------- ION=   1  ELEC=   8--------------------------------
+  K-point    CG iter num      Time(Sec)
+        1       2.800000       0.350000
+
+ Density error is 0.000000301230
+                          Error Threshold = 0.000000175111
+
+       Energy                       Rydberg                            eV
+   E_KohnSham              -16.154440948911             -219.792444909710
+     E_Harris              -16.154441074217             -219.792446614598
+      E_Fermi               -0.654018333952               -8.898375938218
+
+ PW ALGORITHM --------------- ION=   1  ELEC=   9--------------------------------
+  K-point    CG iter num      Time(Sec)
+        1       4.000000       0.480000
+
+ Density error is 0.000000018344
+                          Error Threshold = 0.000000003765
+
+       Energy                       Rydberg                            eV
+   E_KohnSham              -16.154441070784             -219.792446567885
+     E_Harris              -16.154441057559             -219.792446387946
+      E_Fermi               -0.654138260809               -8.900007626814
+
+ PW ALGORITHM --------------- ION=   1  ELEC=  10--------------------------------
+  K-point    CG iter num      Time(Sec)
+        1       3.400000       0.420000
+
+ Density error is 0.000000015755
+                          Error Threshold = 0.000000000229
+
+       Energy                       Rydberg                            eV
+   E_KohnSham              -16.154441067825             -219.792446527624
+     E_Harris              -16.154441072730             -219.792446594355
+      E_Fermi               -0.654121118038               -8.899774387444
+
+ PW ALGORITHM --------------- ION=   1  ELEC=  11--------------------------------
+  K-point    CG iter num      Time(Sec)
+        1       3.400000       0.430000
+
+ Density error is 0.000000001032
+                          Error Threshold = 0.000000000197
+
+       Energy                       Rydberg                            eV
+   E_KohnSham              -16.154441070882             -219.792446569210
+     E_Harris              -16.154441069860             -219.792446555307
+      E_Fermi               -0.654135023227               -8.899963577250
+
+ PW ALGORITHM --------------- ION=   1  ELEC=  12--------------------------------
+  K-point    CG iter num      Time(Sec)
+        1       4.000000       0.460000
+
+ Density error is 0.000000000233
+                          Error Threshold = 0.000000000013
+
+       Energy                       Rydberg                            eV
+   E_KohnSham              -16.154441071342             -219.792446575473
+     E_Harris              -16.154441071108             -219.792446572294
+       E_band               -6.620750901789              -90.079937302973
+   E_one_elec              -40.783150273403             -554.883226108534
+    E_Hartree              +21.222216891079             +288.743073910523
+         E_xc               -6.398952161196              -87.062210621679
+      E_Ewald               +9.805444472178             +133.409916244217
+      E_demet               +0.000000000000               +0.000000000000
+      E_descf               +0.000000000000               +0.000000000000
+     E_efield               +0.000000000000               +0.000000000000
+      E_Fermi               -0.654134329118               -8.899954133408
+ charge density convergence is achieved
+ final etot is -219.792446575473 eV
+
+ STATE ENERGY(eV) AND OCCUPATIONS. 1/1 kpoint (Cartesian) = 0.00000 0.00000 0.00000 (20178 pws)
+ [spin1_state]        1     -17.008572       2.000000
+ [spin1_state]        2      -9.762220       2.000000
+ [spin1_state]        3      -9.369222       2.000000
+ [spin1_state]        4      -8.899954       2.000000
+ [spin1_state]        5      -0.467626       0.000000
+
+
+
+ ><><><><><><><><><><><><><><><><><><><><><><
+
+    TOTAL-FORCE (Ry/Bohr)
+
+ ><><><><><><><><><><><><><><><><><><><><><><
+
+     atom              x              y              z
+       H1      +0.002959      +0.012968      -0.004708
+       H2      -0.019440      +0.007157      -0.002091
+       H3      +0.064612      +0.049770      +0.053569
+       H4      -0.000202      +0.018610      +0.013752
+       C1      -0.047929      -0.088505      -0.060522
+
+
+ ><><><><><><><><><><><><><><><><><><><><><><
+
+    TOTAL-FORCE (eV/Angstrom)
+
+ ><><><><><><><><><><><><><><><><><><><><><><
+
+     atom              x              y              z
+       H1      +0.076075      +0.333431      -0.121056
+       H2      -0.499814      +0.184016      -0.053760
+       H3      +1.661246      +1.279637      +1.377319
+       H4      -0.005203      +0.478484      +0.353569
+       C1      -1.232303      -2.275569      -1.556072
+
+
+ ><><><><><><><><><><><><><><><><><><><><><><
+
+ TOTAL-STRESS (KBAR)
+
+ ><><><><><><><><><><><><><><><><><><><><><><
+
+     +2.55460601    +1.16926976    +1.35703241
+     +1.16926976    +0.47006726    +0.83186454
+     +1.35703241    +0.83186454    +1.55891919
+
+
+ --------------------------------------------
+ !FINAL_ETOT_IS -219.7924465754728089 eV
+ --------------------------------------------
+
+
+
+
+
+
+  |CLASS_NAME---------|NAME---------------|TIME(Sec)-----|CALLS----|AVG------|PER%-------
+  A             DC_Driv             reading         +0.305         1     +0.31     +1.30%
+  B            Run_Frag           frag_init          +0.23         1     +0.23     +0.99%
+  A             DC_Driv         divide_frag          +0.56         1     +0.56     +2.38%
+  B            PW_Basis              gen_pw          +0.56         1     +0.56     +2.38%
+  A             DC_Driv         solve_eachf         +22.55         1    +22.55    +96.31%
+  B            Run_Frag        frag_pw_line         +22.55         1    +22.55    +96.31%
+  C           ppcell_vl           init_vloc          +5.59         1     +5.59    +23.90%
+  X                 FFT               FFT3D          +6.78       851     +0.01    +28.94%
+  E           potential            v_of_rho          +2.65        13     +0.20    +11.30%
+  C            wavefunc             wfcinit          +0.13         1     +0.13     +0.54%
+  G           Hamilt_PW            cinitcgg          +1.23        13     +0.09     +5.25%
+  H           Hamilt_PW               h_psi          +5.37       301     +0.02    +22.93%
+  I           Hamilt_PW          add_vuspsi          +0.14       301     +0.00     +0.61%
+  C                Ions         opt_ions_pw         +15.66         1    +15.66    +66.90%
+  D           electrons     self_consistent         +10.86         1    +10.86    +46.38%
+  E           electrons             c_bands          +5.69        12     +0.47    +24.30%
+  F              Hamilt               diago          +5.57        12     +0.46    +23.79%
+  G            Diago_CG                diag          +4.44        12     +0.37    +18.96%
+  E              Charge             mix_rho          +0.62        12     +0.05     +2.64%
+ ----------------------------------------------------------------------------------------
+
+ CLASS_NAME---------|NAME---------------|MEMORY(MB)--------
+                                         +98.5390
+         Charge_Pulay                Rrho       +21.3574
+         Charge_Pulay               dRrho       +18.6877
+         Charge_Pulay                drho       +18.6877
+              Use_FFT              porter        +5.3394
+             PW_Basis           struc_fac        +4.9242
+               Charge                 rho        +2.6697
+               Charge            rho_save        +2.6697
+               Charge            rho_core        +2.6697
+            potential               vltot        +2.6697
+            potential                  vr        +2.6697
+            potential                 vrs        +2.6697
+            potential                vrs1        +2.6697
+            potential                vnew        +2.6697
+         Charge_Pulay           rho_save2        +2.6697
+             wavefunc                 evc        +1.5395
+               Charge                rhog        +1.2310
+               Charge           rhog_save        +1.2310
+               Charge           rhog_core        +1.2310
+ ----------------------------------------------------------
+
+ Start  Time  : Tue Jun  1 15:07:47 2021
+ Finish Time  : Tue Jun  1 15:08:11 2021
+ Total  Time  : +0 h +0 mins +24 secs 
diff --git a/tests/generator/out_data_post_fp_abacus/02.fp/task.001.000000/POSCAR b/tests/generator/out_data_post_fp_abacus/02.fp/task.001.000000/POSCAR
new file mode 100644
index 000000000..94357dd48
--- /dev/null
+++ b/tests/generator/out_data_post_fp_abacus/02.fp/task.001.000000/POSCAR
@@ -0,0 +1,13 @@
+H4 C1 
+1.0
+1.0256560185400000e+01 0.0000000000000000e+00 0.0000000000000000e+00 
+-2.4531774970000000e-01 9.8128484190999998e+00 0.0000000000000000e+00 
+-2.5710315189999999e-01 -3.0129123369999999e-01 9.8293471193999995e+00 
+H C 
+4 1 
+Cartesian
+   5.3475200000    4.1329900000    3.4240900000
+   4.0099600000    5.0100700000    4.1737100000
+   5.5891800000    5.0824200000    4.8661200000
+   4.7052500000    3.5190100000    4.8860700000
+   4.9222700000    4.4726500000    4.3767300000
diff --git a/tests/generator/out_data_post_fp_abacus/02.fp/task.001.000000/STRU b/tests/generator/out_data_post_fp_abacus/02.fp/task.001.000000/STRU
new file mode 100644
index 000000000..4fb0bec50
--- /dev/null
+++ b/tests/generator/out_data_post_fp_abacus/02.fp/task.001.000000/STRU
@@ -0,0 +1,25 @@
+ATOMIC_SPECIES
+H 1.00 H_ONCV_PBE-1.0.upf
+C 1.00 C_ONCV_PBE-1.0.upf
+
+LATTICE_CONSTANT
+1.8897261254578281
+
+LATTICE_VECTORS
+10.2565601854 0.0 0.0 
+-0.2453177497 9.8128484191 0.0 
+-0.2571031519 -0.3012912337 9.8293471194 
+
+ATOMIC_POSITIONS
+Cartesian    # Cartesian(Unit is LATTICE_CONSTANT)
+H
+0.0
+4
+5.347520000000 4.132990000000 3.424090000000 0 0 0
+4.009960000000 5.010070000000 4.173710000000 0 0 0
+5.589180000000 5.082420000000 4.866120000000 0 0 0
+4.705250000000 3.519010000000 4.886070000000 0 0 0
+C
+0.0
+1
+4.922270000000 4.472650000000 4.376730000000 0 0 0
diff --git a/tests/generator/out_data_post_fp_abacus/02.fp/task.001.000000/output b/tests/generator/out_data_post_fp_abacus/02.fp/task.001.000000/output
new file mode 100644
index 000000000..7a1e9bac2
--- /dev/null
+++ b/tests/generator/out_data_post_fp_abacus/02.fp/task.001.000000/output
@@ -0,0 +1,81 @@
+ *********************************************************
+ *                                                       *
+ *                  WELCOME TO ABACUS                    *
+ *                                                       *
+ *            'Atomic-orbital Based Ab-initio            *
+ *                  Computation at UStc'                 *
+ *                                                       *
+ *          Website: http://abacus.ustc.edu.cn/          *
+ *                                                       *
+ *********************************************************
+ Tue Jun  1 15:07:47 2021
+ MAKE THE DIR         : OUT.ABACUS/
+ DONE(0.24874    SEC) : SETUP UNITCELL
+ DONE(0.30281    SEC) : SYMMETRY
+ DONE(0.304376   SEC) : INIT K-POINTS
+ ---------------------------------------------------------
+ This calculation is self-consistent
+ ---------------------------------------------------------
+ SPIN    KPOINTS         PROCESSORS  
+ 1       1               4           
+ ---------------------------------------------------------
+ Use plane wave basis
+ ---------------------------------------------------------
+ ELEMENT NATOM       XC          
+ H       4           PBE
+ C       1           PBE
+ ---------------------------------------------------------
+ Initial plane wave basis and FFT box
+ ---------------------------------------------------------
+ DONE(0.861373   SEC) : INIT PLANEWAVE
+ UNIFORM GRID DIM     : 120 * 108 * 108
+ UNIFORM GRID DIM(BIG): 120 * 108 * 108
+ MEMORY FOR PSI (MB)  : 1.53946
+ DONE(6.48094    SEC) : LOCAL POTENTIAL
+ DONE(6.48697    SEC) : NON-LOCAL POTENTIAL
+ START POTENTIAL      : atomic
+ DONE(7.61803    SEC) : INIT POTENTIAL
+ DONE(7.7443     SEC) : INIT BASIS
+ -------------------------------------------
+ SELF-CONSISTENT : 
+ -------------------------------------------
+ ITER   ETOT(eV)       EDIFF(eV)      DRHO2      CG_ITER    TIME(S)    
+ CG1    -2.187523e+02  0.000000e+00   7.162e-01  1.080e+01  1.560e+00  
+ CG2    -2.197028e+02  -9.505323e-01  5.349e-02  2.600e+00  7.600e-01  
+ CG3    -2.197678e+02  -6.501050e-02  1.460e-02  3.400e+00  8.600e-01  
+ CG4    -2.197863e+02  -1.846040e-02  2.895e-03  2.600e+00  7.700e-01  
+ CG5    -2.197914e+02  -5.173733e-03  1.781e-04  3.000e+00  7.900e-01  
+ CG6    -2.197924e+02  -9.326171e-04  1.641e-05  3.200e+00  8.300e-01  
+ CG7    -2.197924e+02  -2.065396e-05  1.401e-05  4.000e+00  9.000e-01  
+ CG8    -2.197924e+02  -4.178981e-05  3.012e-07  2.800e+00  7.800e-01  
+ CG9    -2.197924e+02  -1.658174e-06  1.834e-08  4.000e+00  9.000e-01  
+ CG10   -2.197924e+02  4.026059e-08   1.576e-08  3.400e+00  8.500e-01  
+ CG11   -2.197924e+02  -4.158638e-08  1.032e-09  3.400e+00  8.800e-01  
+ CG12   -2.197924e+02  -6.262464e-09  2.326e-10  4.000e+00  8.600e-01  
+
+  |CLASS_NAME---------|NAME---------------|TIME(Sec)-----|CALLS----|AVG------|PER%-------
+ A DC_Driv             reading             0.31           1         0.31      1.3       %
+ B Run_Frag            frag_init           0.23           1         0.23      0.99      %
+ A DC_Driv             divide_frag         0.56           1         0.56      2.4       %
+ B PW_Basis            gen_pw              0.56           1         0.56      2.4       %
+ A DC_Driv             solve_eachf         23             1         23        96        %
+ B Run_Frag            frag_pw_line        23             1         23        96        %
+ C ppcell_vl           init_vloc           5.6            1         5.6       24        %
+ X FFT                 FFT3D               6.8            851       0.008     29        %
+ E potential           v_of_rho            2.6            13        0.2       11        %
+ C wavefunc            wfcinit             0.13           1         0.13      0.54      %
+ G Hamilt_PW           cinitcgg            1.2            13        0.095     5.3       %
+ H Hamilt_PW           h_psi               5.4            301       0.018     23        %
+ I Hamilt_PW           add_vuspsi          0.14           301       0.00048   0.61      %
+ C Ions                opt_ions_pw         16             1         16        67        %
+ D electrons           self_consistent     11             1         11        46        %
+ E electrons           c_bands             5.7            12        0.47      24        %
+ F Hamilt              diago               5.6            12        0.46      24        %
+ G Diago_CG            diag                4.4            12        0.37      19        %
+ E Charge              mix_rho             0.62           12        0.052     2.6       %
+ ----------------------------------------------------------------------------------------
+
+ START  Time  : Tue Jun  1 15:07:47 2021
+ FINISH Time  : Tue Jun  1 15:08:11 2021
+ TOTAL  Time  : 24
+ SEE INFORMATION IN : OUT.ABACUS/
diff --git a/tests/generator/out_data_post_fp_abacus/02.fp/task.001.000001/INPUT b/tests/generator/out_data_post_fp_abacus/02.fp/task.001.000001/INPUT
new file mode 100644
index 000000000..2b76680e7
--- /dev/null
+++ b/tests/generator/out_data_post_fp_abacus/02.fp/task.001.000001/INPUT
@@ -0,0 +1,14 @@
+INPUT_PARAMETERS
+ntype 2
+pseudo_dir ./
+ecutwfc 80.000000
+mixing_type pulay
+mixing_beta 0.400000
+symmetry 1
+nbands 5.000000
+nspin 1
+ks_solver cg
+smearing fixed
+sigma 0.001000
+force 1
+stress 1
diff --git a/tests/generator/out_data_post_fp_abacus/02.fp/task.001.000001/KPT b/tests/generator/out_data_post_fp_abacus/02.fp/task.001.000001/KPT
new file mode 100644
index 000000000..5ab6cd6d4
--- /dev/null
+++ b/tests/generator/out_data_post_fp_abacus/02.fp/task.001.000001/KPT
@@ -0,0 +1,4 @@
+K_POINTS
+0
+Gamma
+1 1 1 0 0 0 
\ No newline at end of file
diff --git a/tests/generator/out_data_post_fp_abacus/02.fp/task.001.000001/OUT.ABACUS/INPUT b/tests/generator/out_data_post_fp_abacus/02.fp/task.001.000001/OUT.ABACUS/INPUT
new file mode 100644
index 000000000..c656f3216
--- /dev/null
+++ b/tests/generator/out_data_post_fp_abacus/02.fp/task.001.000001/OUT.ABACUS/INPUT
@@ -0,0 +1,229 @@
+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
+pseudo_type         auto #the type pseudo files
+dft_functional      none #exchange correlation functional
+calculation         scf #test; scf; relax; nscf; ienvelope; istate;
+ntype               2 #atom species number
+nspin               1 #1: single spin; 2: up and down spin;
+nbands              5 #number of bands
+nbands_istate       5 #number of bands around Fermi level for istate calulation
+symmetry            1 #turn symmetry on or off
+nelec               0 #input number of electrons
+
+#Parameters (2.PW)
+ecutwfc             80 ##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
+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
+
+#Parameters (3.Relaxation)
+ks_solver           cg #cg; david; lapack; genelpa; hpseps;
+niter               40 ##number of electron iterations
+vna                 0 #use the vna or not
+grid_speed          1 #1:normal 2:fast
+force_set           0 #output the force_set or not
+nstep               1 #number of ion iteration steps
+out_stru            0 #output the structure files after each ion step
+force_thr           0.001 #force threshold, unit: Ry/Bohr
+force_thr_ev        0.0257112 #force threshold, unit: eV/Angstrom
+force_thr_ev2       0 #force invalid threshold, 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           ie #ie(for electrons); i(for ions);
+out_dm              0 #>0 output density matrix
+
+#Parameters (4.LCAO)
+basis_type          pw #PW; LCAO in pw; LCAO
+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_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
+sigma               0.001 #energy range for smearing
+
+#Parameters (6.Charge Mixing)
+mixing_type         pulay #plain; kerker; pulay; pulay-kerker
+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_sigma           0.07 #gauss b coefficeinet(default=0.07)
+
+#Parameters (8.Technique)
+gamma_only          0 #gamma only
+diago_proc          4 #number of proc used to diago
+npool               1 #number of pools for k points, pw only
+sparse_matrix       0 #use sparse matrix, in DMM
+atom_distribution   0 #distribute atoms, in DMM
+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_dt               -1 #time step
+md_nresn            3 #parameter during integrater
+md_nyosh            3 #parameter during integrater
+md_qmass            1 #mass of thermostat
+md_tfirst           -1 #temperature first
+md_tlast            -1 #temperature last
+md_dumpmdfred       1 #The period to dump MD information for monitoring and restarting MD
+md_mdoutpath        mdoutput #output path of md
+md_domsd            0 #whether compute <r(t)-r(0)>
+md_domsdatom        0 #whether compute msd for each atom
+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
+md_msdstarttime     1 #choose which step that msd be calculated
+
+#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.Bfield)
+bfield              0 #add magnetic field
+bfield_teslax       0 #magnetic field strength
+bfield_teslay       0 #magnetic field strength
+bfield_teslaz       0 #magnetic field strength
+bfield_gauge_x      0 #magnetic field gauge origin
+bfield_gauge_y      0 #magnetic field gauge origin
+bfield_gauge_z      0 #magnetic field gauge origin
+
+#Parameters (13.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
+zeeman_in_h         1 #calculate the zeeman term or not
+test_force          0 #test the force
+test_stress         0 #test the force
+
+#Parameters (14.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 (15.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 (16.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_n               0 #number of 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
+starting_spin_angle 0 #starting_spin_angle
+
+#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
+val_elec_01         1 #val_elec_01
+val_elec_02         1 #val_elec_02
+val_elec_03         1 #val_elec_03
+vext                0 #add extern potential or not
+vext_dire           1 #extern potential direction
+
+#Parameters (18.berry_wannier)
+berry_phase         0 #calculate berry phase or not
+gdir                3 #calculate the polarization in the direction of the lattice 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/generator/out_data_post_fp_abacus/02.fp/task.001.000001/OUT.ABACUS/running_scf.log b/tests/generator/out_data_post_fp_abacus/02.fp/task.001.000001/OUT.ABACUS/running_scf.log
new file mode 100644
index 000000000..68863acae
--- /dev/null
+++ b/tests/generator/out_data_post_fp_abacus/02.fp/task.001.000001/OUT.ABACUS/running_scf.log
@@ -0,0 +1,601 @@
+                                                                                     
+                             WELCOME TO ABACUS                                       
+                                                                                     
+               'Atomic-orbital Based Ab-initio Computation at UStc'                  
+                                                                                     
+                     Website: http://abacus.ustc.edu.cn/                             
+                                                                                     
+    Version: Parallel, v2.1.0
+    Processor Number is 4
+    Start Time is Tue Jun  1 15:08:11 2021
+                                                                                     
+ ------------------------------------------------------------------------------------
+
+ READING GENERAL INFORMATION
+                           global_out_dir = OUT.ABACUS/
+                           global_in_card = INPUT
+                               pseudo_dir = ./
+                              pseudo_type = auto
+                                    DRANK = 1
+                                    DSIZE = 4
+                                   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
+                      start magnetization = FALSE
+                      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
+
+ READING ATOM TYPE 2
+                               atom label = C
+                      start magnetization = FALSE
+                      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
+
+                        TOTAL ATOM NUMBER = 5
+
+ CARTESIAN COORDINATES ( UNIT = 1.88973 Bohr ).
+         atom                   x                   y                   z                 mag
+      tauc_H1              5.9687             4.63839             4.15753                   0
+      tauc_H2       4.64299000001       5.19806000001       5.12790999999                   0
+      tauc_H3             4.76222       3.49318000001             4.69419                   0
+      tauc_H4       4.45758999999             4.60349             3.41247                   0
+      tauc_C1       4.90730000001       4.45692999999             4.37323                   0
+
+
+                          Volume (Bohr^3) = 6676.0271937
+                             Volume (A^3) = 989.283980644
+
+ Lattice vectors: (Cartesian coordinate: in unit of a_0)
+       +10.2565601854                  +0                  +0
+        -0.2453177497       +9.8128484191                  +0
+        -0.2571031519       -0.3012912337       +9.8293471194
+ Reciprocal vectors: (Cartesian coordinate: in unit of 2 pi/a_0)
+     +0.0974985747584   +0.00243742998334   +0.00262495228314
+                   -0     +0.101907209537   +0.00312368141153
+                   +0                  -0     +0.101736156822
+
+
+
+
+ >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+ |                                                                    |
+ | 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 = 5
+ DONE : SETUP UNITCELL Time : 0.227668046951 (SEC)
+
+
+
+
+
+ >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+ |                                                                    |
+ | Doing symmetry analysis:                                           |
+ | We calculate the norm of 3 vectors and the angles between them,    |
+ | the type of Bravais lattice is given. We can judge if the unticell |
+ | is a primitive cell. Finally we give the point group operation for |
+ | this unitcell. We we use the point group operations to do symmetry |
+ | analysis on given k-point mesh and the charge density.             |
+ |                                                                    |
+ <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<
+
+
+
+
+ LATTICE VECTORS: (CARTESIAN COORDINATE: IN UNIT OF A0)
+       +10.2565601854                  +0                  +0
+        -0.2453177497       +9.8128484191                  +0
+        -0.2571031519       -0.3012912337       +9.8293471194
+                       right hand lattice = 1
+                                   NORM_A = 10.2565601854
+                                   NORM_B = 9.81591436875
+                                   NORM_C = 9.83732398734
+                           ALPHA (DEGREE) = 91.4320759898
+                           BETA  (DEGREE) = 91.7171031174
+                           GAMMA (DEGREE) = 91.4976230389
+                             BRAVAIS TYPE = 14
+                     BRAVAIS LATTICE NAME = 14. Triclinic cell
+ STANDARD LATTICE VECTORS: (CARTESIAN COORDINATE: IN UNIT OF A0)
+       +10.2565601854                  +0                  +0
+        -0.2453177497       +9.8128484191                  +0
+        -0.2571031519       -0.3012912337       +9.8293471194
+                                    IBRAV = 14
+                                  BRAVAIS = TRICLINIC CELL
+                     LATTICE CONSTAddNT A = 24.3134388692
+                                B/A RATIO = 1.20720410464
+                                C/A RATIO = 1.18773716153
+                               COS(ALPHA) = 0.878270383691
+                                COS(BETA) = 0.653779913716
+                               COS(GAMMA) = 0.215574501928
+                                    ibrav = 14
+                        ROTATION MATRICES = 2
+              PURE POINT GROUP OPERATIONS = 1
+                   SPACE GROUP OPERATIONS = 1
+                              POINT GROUP = C_1
+ DONE : SYMMETRY Time : 0.278933048248 (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
+                               nkstot_ibz = 1
+      IBZ             DirectX             DirectY             DirectZ              Weight    ibz2bz
+        1                   0                   0                   0                   1         0
+                               nkstot now = 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 : 0.280417919159 (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) = 80
+            [fft grid for wave functions] = 120, 108, 108
+          [fft grid for charge/potential] = 120, 108, 108
+                      [fft grid division] = 1, 1, 1
+      [big fft grid for charge/potential] = 120, 108, 108
+                                     nbxx = 349920
+                                     nrxx = 349920
+
+ SETUP PLANE WAVES FOR CHARGE/POTENTIAL
+                    number of plane waves = 645411
+                         number of sticks = 9153
+
+ SETUP PLANE WAVES FOR WAVE FUNCTIONS
+                    number of plane waves = 80695
+                         number of sticks = 2293
+
+ PARALLEL PW FOR CHARGE/POTENTIAL
+     PROC   COLUMNS(POT)             PW
+        1           2289         161355
+        2           2288         161352
+        3           2288         161352
+        4           2288         161352
+ --------------- sum -------------------
+        4           9153         645411
+
+ PARALLEL PW FOR WAVE FUNCTIONS
+     PROC     COLUMNS(W)             PW
+        1            572          20178
+        2            574          20172
+        3            573          20172
+        4            574          20173
+ --------------- sum -------------------
+        4           2293          80695
+
+ SETUP COORDINATES OF PLANE WAVES
+              number of total plane waves = 645411
+
+ SETUP COORDINATES OF PLANE WAVES
+                            number of |g| = 152312
+                                  max |g| = 28.9459422956
+                                  min |g| = 0
+ DONE : INIT PLANEWAVE Time : 0.751913070679 (SEC)
+
+                                     npwx = 20178
+
+ 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 : 6.44963598251 (SEC)
+
+
+ Init Non-Local PseudoPotential table : 
+ Init Non-Local-Pseudopotential done.
+ DONE : NON-LOCAL POTENTIAL Time : 6.45572495461 (SEC)
+
+                                start_pot = atomic
+ DONE : INIT POTENTIAL Time : 7.58789 (SEC)
+
+
+ Make real space PAO into reciprocal space.
+       max mesh points in Pseudopotential = 601
+     dq(describe PAO in reciprocal space) = 0.01
+                                    max q = 1078
+
+ number of pseudo atomic orbitals for H is 0
+
+ number of pseudo atomic orbitals for C is 0
+ DONE : INIT BASIS Time : 7.72146 (SEC)
+
+ -------------------------------------------
+ -------------------------------------------
+
+ PW ALGORITHM --------------- ION=   1  ELEC=   1--------------------------------
+  K-point    CG iter num      Time(Sec)
+        1      10.800000       1.190000
+
+ Density error is 0.729821145419
+                          Error Threshold = 0.010000000000
+
+       Energy                       Rydberg                            eV
+   E_KohnSham              -16.074330807881             -218.702490524122
+     E_Harris              -16.417604334752             -223.372966462132
+      E_Fermi               -1.048335767748              -14.263339858584
+
+ PW ALGORITHM --------------- ION=   1  ELEC=   2--------------------------------
+  K-point    CG iter num      Time(Sec)
+        1       2.600000       0.420000
+
+ Density error is 0.054695249293
+                          Error Threshold = 0.009122764318
+
+       Energy                       Rydberg                            eV
+   E_KohnSham              -16.144072294982             -219.651372135698
+     E_Harris              -16.168056159747             -219.977689356560
+      E_Fermi               -0.752817311335              -10.242604987193
+
+ PW ALGORITHM --------------- ION=   1  ELEC=   3--------------------------------
+  K-point    CG iter num      Time(Sec)
+        1       3.600000       0.550000
+
+ Density error is 0.016629706963
+                          Error Threshold = 0.000683690616
+
+       Energy                       Rydberg                            eV
+   E_KohnSham              -16.149305967765             -219.722579907002
+     E_Harris              -16.158386373461             -219.846125164631
+      E_Fermi               -0.668286163733               -9.092499721328
+
+ PW ALGORITHM --------------- ION=   1  ELEC=   4--------------------------------
+  K-point    CG iter num      Time(Sec)
+        1       3.000000       0.460000
+
+ Density error is 0.012039285293
+                          Error Threshold = 0.000207871337
+
+       Energy                       Rydberg                            eV
+   E_KohnSham              -16.150013535618             -219.732206861536
+     E_Harris              -16.156210347385             -219.816518810990
+      E_Fermi               -0.679552369062               -9.245784308645
+
+ PW ALGORITHM --------------- ION=   1  ELEC=   5--------------------------------
+  K-point    CG iter num      Time(Sec)
+        1       2.800000       0.430000
+
+ Density error is 0.000038865224
+                          Error Threshold = 0.000150491066
+
+       Energy                       Rydberg                            eV
+   E_KohnSham              -16.152272431667             -219.762940718990
+     E_Harris              -16.152279970952             -219.763043296226
+      E_Fermi               -0.648769155245               -8.826957197980
+
+ PW ALGORITHM --------------- ION=   1  ELEC=   6--------------------------------
+  K-point    CG iter num      Time(Sec)
+        1       4.800000       0.670000
+
+ Density error is 0.000006534342
+                          Error Threshold = 0.000000485815
+
+       Energy                       Rydberg                            eV
+   E_KohnSham              -16.152359945301             -219.764131403059
+     E_Harris              -16.152361698976             -219.764155263039
+      E_Fermi               -0.649149878586               -8.832137204783
+
+ PW ALGORITHM --------------- ION=   1  ELEC=   7--------------------------------
+  K-point    CG iter num      Time(Sec)
+        1       2.800000       0.450000
+
+ Density error is 0.000000610404
+                          Error Threshold = 0.000000081679
+
+       Energy                       Rydberg                            eV
+   E_KohnSham              -16.152360323564             -219.764136549589
+     E_Harris              -16.152360337435             -219.764136738315
+      E_Fermi               -0.648756249289               -8.826781603442
+
+ PW ALGORITHM --------------- ION=   1  ELEC=   8--------------------------------
+  K-point    CG iter num      Time(Sec)
+        1       3.600000       0.530000
+
+ Density error is 0.000000171866
+                          Error Threshold = 0.000000007630
+
+       Energy                       Rydberg                            eV
+   E_KohnSham              -16.152360355243             -219.764136980609
+     E_Harris              -16.152360390636             -219.764137462158
+      E_Fermi               -0.648799753721               -8.827373511606
+
+ PW ALGORITHM --------------- ION=   1  ELEC=   9--------------------------------
+  K-point    CG iter num      Time(Sec)
+        1       3.200000       0.480000
+
+ Density error is 0.000000067106
+                          Error Threshold = 0.000000002148
+
+       Energy                       Rydberg                            eV
+   E_KohnSham              -16.152360346433             -219.764136860741
+     E_Harris              -16.152360368224             -219.764137157224
+      E_Fermi               -0.648688898759               -8.825865252473
+
+ PW ALGORITHM --------------- ION=   1  ELEC=  10--------------------------------
+  K-point    CG iter num      Time(Sec)
+        1       2.800000       0.460000
+
+ Density error is 0.000000023325
+                          Error Threshold = 0.000000000839
+
+       Energy                       Rydberg                            eV
+   E_KohnSham              -16.152360337730             -219.764136742339
+     E_Harris              -16.152360349284             -219.764136899531
+      E_Fermi               -0.648713988799               -8.826206619971
+
+ PW ALGORITHM --------------- ION=   1  ELEC=  11--------------------------------
+  K-point    CG iter num      Time(Sec)
+        1       2.600000       0.410000
+
+ Density error is 0.000000001012
+                          Error Threshold = 0.000000000292
+
+       Energy                       Rydberg                            eV
+   E_KohnSham              -16.152360339897             -219.764136771816
+     E_Harris              -16.152360342174             -219.764136802793
+      E_Fermi               -0.648723968748               -8.826342404147
+
+ PW ALGORITHM --------------- ION=   1  ELEC=  12--------------------------------
+  K-point    CG iter num      Time(Sec)
+        1       3.200000       0.490000
+
+ Density error is 0.000000000130
+                          Error Threshold = 0.000000000013
+
+       Energy                       Rydberg                            eV
+   E_KohnSham              -16.152360339384             -219.764136764834
+     E_Harris              -16.152360340069             -219.764136774158
+       E_band               -6.635560338377              -90.281430024732
+   E_one_elec              -40.940654383931             -557.026179470144
+    E_Hartree              +21.302466346428             +289.834923764663
+         E_xc               -6.412543006742              -87.247123561742
+      E_Ewald               +9.898370704861             +134.674242502389
+      E_demet               +0.000000000000               +0.000000000000
+      E_descf               +0.000000000000               +0.000000000000
+     E_efield               +0.000000000000               +0.000000000000
+      E_Fermi               -0.648717389113               -8.826252883621
+ charge density convergence is achieved
+ final etot is -219.764136764834 eV
+
+ STATE ENERGY(eV) AND OCCUPATIONS. 1/1 kpoint (Cartesian) = 0.00000 0.00000 0.00000 (20178 pws)
+ [spin1_state]        1     -17.054872       2.000000
+ [spin1_state]        2      -9.695583       2.000000
+ [spin1_state]        3      -9.564007       2.000000
+ [spin1_state]        4      -8.826253       2.000000
+ [spin1_state]        5      -0.463743       0.000000
+
+
+
+ ><><><><><><><><><><><><><><><><><><><><><><
+
+    TOTAL-FORCE (Ry/Bohr)
+
+ ><><><><><><><><><><><><><><><><><><><><><><
+
+     atom              x              y              z
+       H1      +0.006276      -0.010856      +0.009239
+       H2      -0.017059      +0.000470      -0.003141
+       H3      -0.013780      -0.092793      +0.035676
+       H4      -0.033559      +0.011029      -0.018084
+       C1      +0.058123      +0.092150      -0.023689
+
+
+ ><><><><><><><><><><><><><><><><><><><><><><
+
+    TOTAL-FORCE (eV/Angstrom)
+
+ ><><><><><><><><><><><><><><><><><><><><><><
+
+     atom              x              y              z
+       H1      +0.161367      -0.279115      +0.237538
+       H2      -0.438608      +0.012083      -0.080753
+       H3      -0.354308      -2.385815      +0.917260
+       H4      -0.862843      +0.283572      -0.464968
+       C1      +1.494392      +2.369276      -0.609077
+
+
+ ><><><><><><><><><><><><><><><><><><><><><><
+
+ TOTAL-STRESS (KBAR)
+
+ ><><><><><><><><><><><><><><><><><><><><><><
+
+     +1.14837900    -0.13180299    +0.56581952
+     -0.13180299    +3.68777738    -1.56694085
+     +0.56581952    -1.56694085    +0.98901525
+
+
+ --------------------------------------------
+ !FINAL_ETOT_IS -219.7641367648340349 eV
+ --------------------------------------------
+
+
+
+
+
+
+  |CLASS_NAME---------|NAME---------------|TIME(Sec)-----|CALLS----|AVG------|PER%-------
+  A             DC_Driv             reading         +0.288         1     +0.29     +1.17%
+  B            Run_Frag           frag_init          +0.21         1     +0.21     +0.85%
+  A             DC_Driv         divide_frag          +0.46         1     +0.46     +1.89%
+  B            PW_Basis              gen_pw          +0.46         1     +0.46     +1.88%
+  A             DC_Driv         solve_eachf         +23.89         1    +23.89    +96.95%
+  B            Run_Frag        frag_pw_line         +23.89         1    +23.89    +96.95%
+  C           ppcell_vl           init_vloc          +5.66         1     +5.66    +22.96%
+  X                 FFT               FFT3D          +8.18       837     +0.01    +33.21%
+  E           potential            v_of_rho          +3.09        13     +0.24    +12.52%
+  C            wavefunc             wfcinit          +0.13         1     +0.13     +0.54%
+  G           Hamilt_PW            cinitcgg          +1.49        13     +0.11     +6.05%
+  H           Hamilt_PW               h_psi          +6.34       294     +0.02    +25.75%
+  I           Hamilt_PW          add_vuspsi          +0.16       294     +0.00     +0.67%
+  C                Ions         opt_ions_pw         +16.91         1    +16.91    +68.64%
+  D           electrons     self_consistent         +12.70         1    +12.70    +51.54%
+  E           electrons             c_bands          +6.66        12     +0.56    +27.05%
+  F              Hamilt               diago          +6.54        12     +0.55    +26.56%
+  G            Diago_CG                diag          +5.16        12     +0.43    +20.93%
+  E              Charge             mix_rho          +0.76        12     +0.06     +3.09%
+ ----------------------------------------------------------------------------------------
+
+ CLASS_NAME---------|NAME---------------|MEMORY(MB)--------
+                                         +98.5390
+         Charge_Pulay                Rrho       +21.3574
+         Charge_Pulay               dRrho       +18.6877
+         Charge_Pulay                drho       +18.6877
+              Use_FFT              porter        +5.3394
+             PW_Basis           struc_fac        +4.9242
+               Charge                 rho        +2.6697
+               Charge            rho_save        +2.6697
+               Charge            rho_core        +2.6697
+            potential               vltot        +2.6697
+            potential                  vr        +2.6697
+            potential                 vrs        +2.6697
+            potential                vrs1        +2.6697
+            potential                vnew        +2.6697
+         Charge_Pulay           rho_save2        +2.6697
+             wavefunc                 evc        +1.5395
+               Charge                rhog        +1.2310
+               Charge           rhog_save        +1.2310
+               Charge           rhog_core        +1.2310
+ ----------------------------------------------------------
+
+ Start  Time  : Tue Jun  1 15:08:11 2021
+ Finish Time  : Tue Jun  1 15:08:36 2021
+ Total  Time  : +0 h +0 mins +25 secs 
diff --git a/tests/generator/out_data_post_fp_abacus/02.fp/task.001.000001/POSCAR b/tests/generator/out_data_post_fp_abacus/02.fp/task.001.000001/POSCAR
new file mode 100644
index 000000000..7c2c619b0
--- /dev/null
+++ b/tests/generator/out_data_post_fp_abacus/02.fp/task.001.000001/POSCAR
@@ -0,0 +1,13 @@
+H4 C1 
+1.0
+1.0256560185400000e+01 0.0000000000000000e+00 0.0000000000000000e+00 
+-2.4531774970000000e-01 9.8128484190999998e+00 0.0000000000000000e+00 
+-2.5710315189999999e-01 -3.0129123369999999e-01 9.8293471193999995e+00 
+H C 
+4 1 
+Cartesian
+   5.9687000000    4.6383900000    4.1575300000
+   4.6429900000    5.1980600000    5.1279100000
+   4.7622200000    3.4931800000    4.6941900000
+   4.4575900000    4.6034900000    3.4124700000
+   4.9073000000    4.4569300000    4.3732300000
diff --git a/tests/generator/out_data_post_fp_abacus/02.fp/task.001.000001/STRU b/tests/generator/out_data_post_fp_abacus/02.fp/task.001.000001/STRU
new file mode 100644
index 000000000..7990c5e3a
--- /dev/null
+++ b/tests/generator/out_data_post_fp_abacus/02.fp/task.001.000001/STRU
@@ -0,0 +1,25 @@
+ATOMIC_SPECIES
+H 1.00 H_ONCV_PBE-1.0.upf
+C 1.00 C_ONCV_PBE-1.0.upf
+
+LATTICE_CONSTANT
+1.8897261254578281
+
+LATTICE_VECTORS
+10.2565601854 0.0 0.0 
+-0.2453177497 9.8128484191 0.0 
+-0.2571031519 -0.3012912337 9.8293471194 
+
+ATOMIC_POSITIONS
+Cartesian    # Cartesian(Unit is LATTICE_CONSTANT)
+H
+0.0
+4
+5.968700000000 4.638390000000 4.157530000000 0 0 0
+4.642990000000 5.198060000000 5.127910000000 0 0 0
+4.762220000000 3.493180000000 4.694190000000 0 0 0
+4.457590000000 4.603490000000 3.412470000000 0 0 0
+C
+0.0
+1
+4.907300000000 4.456930000000 4.373230000000 0 0 0
diff --git a/tests/generator/out_data_post_fp_abacus/02.fp/task.001.000001/output b/tests/generator/out_data_post_fp_abacus/02.fp/task.001.000001/output
new file mode 100644
index 000000000..b0debe1e8
--- /dev/null
+++ b/tests/generator/out_data_post_fp_abacus/02.fp/task.001.000001/output
@@ -0,0 +1,81 @@
+ *********************************************************
+ *                                                       *
+ *                  WELCOME TO ABACUS                    *
+ *                                                       *
+ *            'Atomic-orbital Based Ab-initio            *
+ *                  Computation at UStc'                 *
+ *                                                       *
+ *          Website: http://abacus.ustc.edu.cn/          *
+ *                                                       *
+ *********************************************************
+ Tue Jun  1 15:08:11 2021
+ MAKE THE DIR         : OUT.ABACUS/
+ DONE(0.227909   SEC) : SETUP UNITCELL
+ DONE(0.279072   SEC) : SYMMETRY
+ DONE(0.280556   SEC) : INIT K-POINTS
+ ---------------------------------------------------------
+ This calculation is self-consistent
+ ---------------------------------------------------------
+ SPIN    KPOINTS         PROCESSORS  
+ 1       1               4           
+ ---------------------------------------------------------
+ Use plane wave basis
+ ---------------------------------------------------------
+ ELEMENT NATOM       XC          
+ H       4           PBE
+ C       1           PBE
+ ---------------------------------------------------------
+ Initial plane wave basis and FFT box
+ ---------------------------------------------------------
+ DONE(0.752093   SEC) : INIT PLANEWAVE
+ UNIFORM GRID DIM     : 120 * 108 * 108
+ UNIFORM GRID DIM(BIG): 120 * 108 * 108
+ MEMORY FOR PSI (MB)  : 1.53946
+ DONE(6.44984    SEC) : LOCAL POTENTIAL
+ DONE(6.45586    SEC) : NON-LOCAL POTENTIAL
+ START POTENTIAL      : atomic
+ DONE(7.58819    SEC) : INIT POTENTIAL
+ DONE(7.7217     SEC) : INIT BASIS
+ -------------------------------------------
+ SELF-CONSISTENT : 
+ -------------------------------------------
+ ITER   ETOT(eV)       EDIFF(eV)      DRHO2      CG_ITER    TIME(S)    
+ CG1    -2.187025e+02  0.000000e+00   7.298e-01  1.080e+01  1.730e+00  
+ CG2    -2.196514e+02  -9.488816e-01  5.470e-02  2.600e+00  9.200e-01  
+ CG3    -2.197226e+02  -7.120777e-02  1.663e-02  3.600e+00  1.060e+00  
+ CG4    -2.197322e+02  -9.626955e-03  1.204e-02  3.000e+00  9.600e-01  
+ CG5    -2.197629e+02  -3.073386e-02  3.887e-05  2.800e+00  9.400e-01  
+ CG6    -2.197641e+02  -1.190684e-03  6.534e-06  4.800e+00  1.180e+00  
+ CG7    -2.197641e+02  -5.146530e-06  6.104e-07  2.800e+00  9.500e-01  
+ CG8    -2.197641e+02  -4.310203e-07  1.719e-07  3.600e+00  1.040e+00  
+ CG9    -2.197641e+02  1.198682e-07   6.711e-08  3.200e+00  9.700e-01  
+ CG10   -2.197641e+02  1.184017e-07   2.332e-08  2.800e+00  9.600e-01  
+ CG11   -2.197641e+02  -2.947662e-08  1.012e-09  2.600e+00  9.300e-01  
+ CG12   -2.197641e+02  6.981625e-09   1.296e-10  3.200e+00  9.700e-01  
+
+  |CLASS_NAME---------|NAME---------------|TIME(Sec)-----|CALLS----|AVG------|PER%-------
+ A DC_Driv             reading             0.29           1         0.29      1.2       %
+ B Run_Frag            frag_init           0.21           1         0.21      0.85      %
+ A DC_Driv             divide_frag         0.46           1         0.46      1.9       %
+ B PW_Basis            gen_pw              0.46           1         0.46      1.9       %
+ A DC_Driv             solve_eachf         24             1         24        97        %
+ B Run_Frag            frag_pw_line        24             1         24        97        %
+ C ppcell_vl           init_vloc           5.7            1         5.7       23        %
+ X FFT                 FFT3D               8.2            837       0.0098    33        %
+ E potential           v_of_rho            3.1            13        0.24      13        %
+ C wavefunc            wfcinit             0.13           1         0.13      0.54      %
+ G Hamilt_PW           cinitcgg            1.5            13        0.11      6.1       %
+ H Hamilt_PW           h_psi               6.3            294       0.022     26        %
+ I Hamilt_PW           add_vuspsi          0.16           294       0.00056   0.67      %
+ C Ions                opt_ions_pw         17             1         17        69        %
+ D electrons           self_consistent     13             1         13        52        %
+ E electrons           c_bands             6.7            12        0.56      27        %
+ F Hamilt              diago               6.5            12        0.55      27        %
+ G Diago_CG            diag                5.2            12        0.43      21        %
+ E Charge              mix_rho             0.76           12        0.063     3.1       %
+ ----------------------------------------------------------------------------------------
+
+ START  Time  : Tue Jun  1 15:08:11 2021
+ FINISH Time  : Tue Jun  1 15:08:36 2021
+ TOTAL  Time  : 25
+ SEE INFORMATION IN : OUT.ABACUS/
diff --git a/tests/generator/out_data_post_fp_abacus/orig/box.raw b/tests/generator/out_data_post_fp_abacus/orig/box.raw
new file mode 100644
index 000000000..01d8995ec
--- /dev/null
+++ b/tests/generator/out_data_post_fp_abacus/orig/box.raw
@@ -0,0 +1,2 @@
+1.025655610217515346e+01 0.000000000000000000e+00 0.000000000000000000e+00 -2.453176520368934022e-01 9.812844512520625173e+00 0.000000000000000000e+00 -2.571030495450233877e-01 -3.012911137533678674e-01 9.829343206252350029e+00
+1.025655610217515346e+01 0.000000000000000000e+00 0.000000000000000000e+00 -2.453176520368934022e-01 9.812844512520625173e+00 0.000000000000000000e+00 -2.571030495450233877e-01 -3.012911137533678674e-01 9.829343206252350029e+00
diff --git a/tests/generator/out_data_post_fp_abacus/orig/coord.raw b/tests/generator/out_data_post_fp_abacus/orig/coord.raw
new file mode 100644
index 000000000..c80e71221
--- /dev/null
+++ b/tests/generator/out_data_post_fp_abacus/orig/coord.raw
@@ -0,0 +1,2 @@
+5.347517871106284737e+00 4.132988354621125460e+00 3.424088636840314059e+00 4.009958403600426990e+00 5.010068005448031769e+00 4.173708338410142993e+00 5.589177774899359186e+00 5.082417976644874713e+00 4.866118062755765195e+00 4.705248126799496333e+00 3.519008599051845820e+00 4.886068054813499373e+00 4.922268040401967859e+00 4.472648219399557590e+00 4.376728257586134596e+00
+5.968697623809181785e+00 4.638388153417038140e+00 4.157528344851540325e+00 4.642988151585738521e+00 5.198057930607595800e+00 5.127907958534914101e+00 4.762218104119249062e+00 3.493178609334990803e+00 4.694188131202577274e+00 4.457588225395072712e+00 4.603488167311027723e+00 3.412468641466336106e+00 4.907298046361653121e+00 4.456928225657824427e+00 4.373228258979515282e+00
diff --git a/tests/generator/out_data_post_fp_abacus/orig/energy.raw b/tests/generator/out_data_post_fp_abacus/orig/energy.raw
new file mode 100644
index 000000000..d7e762650
--- /dev/null
+++ b/tests/generator/out_data_post_fp_abacus/orig/energy.raw
@@ -0,0 +1,2 @@
+-2.197924465754728089e+02
+-2.197641367648340349e+02
diff --git a/tests/generator/out_data_post_fp_abacus/orig/force.raw b/tests/generator/out_data_post_fp_abacus/orig/force.raw
new file mode 100644
index 000000000..1e42ae234
--- /dev/null
+++ b/tests/generator/out_data_post_fp_abacus/orig/force.raw
@@ -0,0 +1,2 @@
+7.607500000000000373e-02 3.334309999999999774e-01 -1.210559999999999969e-01 -4.998139999999999805e-01 1.840160000000000129e-01 -5.376000000000000223e-02 1.661246000000000000e+00 1.279636999999999913e+00 1.377318999999999960e+00 -5.203000000000000159e-03 4.784840000000000204e-01 3.535690000000000222e-01 -1.232302999999999926e+00 -2.275568999999999953e+00 -1.556071999999999900e+00
+1.613670000000000104e-01 -2.791150000000000020e-01 2.375379999999999991e-01 -4.386079999999999979e-01 1.208299999999999999e-02 -8.075300000000000533e-02 -3.543080000000000118e-01 -2.385815000000000019e+00 9.172599999999999643e-01 -8.628430000000000266e-01 2.835719999999999907e-01 -4.649679999999999924e-01 1.494391999999999943e+00 2.369276000000000160e+00 -6.090769999999999795e-01
diff --git a/tests/generator/out_data_post_fp_abacus/orig/set.000/box.npy b/tests/generator/out_data_post_fp_abacus/orig/set.000/box.npy
new file mode 100644
index 000000000..5493f23dc
Binary files /dev/null and b/tests/generator/out_data_post_fp_abacus/orig/set.000/box.npy differ
diff --git a/tests/generator/out_data_post_fp_abacus/orig/set.000/coord.npy b/tests/generator/out_data_post_fp_abacus/orig/set.000/coord.npy
new file mode 100644
index 000000000..9ef5c3713
Binary files /dev/null and b/tests/generator/out_data_post_fp_abacus/orig/set.000/coord.npy differ
diff --git a/tests/generator/out_data_post_fp_abacus/orig/set.000/energy.npy b/tests/generator/out_data_post_fp_abacus/orig/set.000/energy.npy
new file mode 100644
index 000000000..a9e9c21e5
Binary files /dev/null and b/tests/generator/out_data_post_fp_abacus/orig/set.000/energy.npy differ
diff --git a/tests/generator/out_data_post_fp_abacus/orig/set.000/force.npy b/tests/generator/out_data_post_fp_abacus/orig/set.000/force.npy
new file mode 100644
index 000000000..6c90fae84
Binary files /dev/null and b/tests/generator/out_data_post_fp_abacus/orig/set.000/force.npy differ
diff --git a/tests/generator/out_data_post_fp_abacus/orig/set.000/virial.npy b/tests/generator/out_data_post_fp_abacus/orig/set.000/virial.npy
new file mode 100644
index 000000000..8b7077794
Binary files /dev/null and b/tests/generator/out_data_post_fp_abacus/orig/set.000/virial.npy differ
diff --git a/tests/generator/out_data_post_fp_abacus/orig/type.raw b/tests/generator/out_data_post_fp_abacus/orig/type.raw
new file mode 100644
index 000000000..0b21c0d0e
--- /dev/null
+++ b/tests/generator/out_data_post_fp_abacus/orig/type.raw
@@ -0,0 +1,5 @@
+0
+0
+0
+0
+1
diff --git a/tests/generator/out_data_post_fp_abacus/orig/type_map.raw b/tests/generator/out_data_post_fp_abacus/orig/type_map.raw
new file mode 100644
index 000000000..35025b8b1
--- /dev/null
+++ b/tests/generator/out_data_post_fp_abacus/orig/type_map.raw
@@ -0,0 +1,2 @@
+H
+C
diff --git a/tests/generator/out_data_post_fp_abacus/orig/virial.raw b/tests/generator/out_data_post_fp_abacus/orig/virial.raw
new file mode 100644
index 000000000..bd961b15b
--- /dev/null
+++ b/tests/generator/out_data_post_fp_abacus/orig/virial.raw
@@ -0,0 +1,2 @@
+1.577361027367633950e+00 7.219745599453539775e-01 8.379100448482763586e-01 7.219745599453539775e-01 2.902466263928850099e-01 5.136411252101861225e-01 8.379100448482763586e-01 5.136411252101861225e-01 9.625665818900658310e-01
+7.090754003383151760e-01 -8.138276466222123251e-02 3.493695919755006041e-01 -8.138276466222123251e-02 2.277046360201712805e+00 -9.675196172345627010e-01 3.493695919755006041e-01 -9.675196172345627010e-01 6.106750335337453039e-01
diff --git a/tests/generator/param-methane-abacus.json b/tests/generator/param-methane-abacus.json
new file mode 100644
index 000000000..2fca7d924
--- /dev/null
+++ b/tests/generator/param-methane-abacus.json
@@ -0,0 +1,147 @@
+{
+  "type_map": ["H", "C"],
+  "mass_map": [1.0, 12.0],
+
+  "_comment": "initial data set for Training and the number of frames in each training  batch",
+  "init_data_prefix": "/home/mhchen_pkuhpc/mhchen_cls/lustre2/5_liurenxi/5_ABACUS_dpgen_interface/5_dpgen_examples/dpgen-example/run_abacus/",
+  "init_data_sys":   [
+    "abacus_init_data"
+  ],
+  "init_batch_size": [
+    8
+  ],
+
+  "_comment": "configurations for starting MD in Exploration and batch sizes when traning snapshots derived from these configs (if they were selected)",
+  "sys_configs_prefix": "/home/mhchen_pkuhpc/mhchen_cls/lustre2/5_liurenxi/5_ABACUS_dpgen_interface/5_dpgen_examples/dpgen-example/run",
+  "sys_configs":    [
+    [
+      "CH4.POSCAR.01x01x01/01.scale_pert/sys-0004-0001/scale-1.000/000000/POSCAR",
+      "CH4.POSCAR.01x01x01/01.scale_pert/sys-0004-0001/scale-1.000/000001/POSCAR",
+      "CH4.POSCAR.01x01x01/01.scale_pert/sys-0004-0001/scale-1.000/00000[2-9]/POSCAR"  
+    ],
+    [
+      "CH4.POSCAR.01x01x01/01.scale_pert/sys-0004-0001/scale-1.000/00001*/POSCAR"
+    ]
+  ],
+  "sys_batch_size": [
+    8,
+    8
+  ],
+
+  "_comment": " 00.train ",
+  "numb_models":            4,
+
+  "default_training_param": {
+    "model": {
+      "type_map":           ["H","C"],
+      "descriptor": {        
+        "type":             "se_a",
+        "sel":              [16,4],
+        "rcut_smth":        0.5,
+        "rcut":             5.0,
+        "neuron":           [10,20,40],
+        "resnet_dt":        false,
+        "axis_neuron":      12,
+        "seed":             0
+      },
+      "fitting_net": {
+        "neuron":           [120,120,120],
+        "resnet_dt":        true,
+        "coord_norm": true,
+        "type_fitting_net": false,
+        "seed": 0
+      }
+    },
+      "loss": {
+        "start_pref_e":      0.02,
+        "limit_pref_e":      2,
+        "start_pref_f":      1000,
+        "limit_pref_f":      1,
+        "start_pref_v":      0,
+        "limit_pref_v":      0
+    },
+      "learning_rate": {
+        "type":              "exp",
+        "start_lr":          0.001,
+        "decay_steps":       180,
+        "decay_rate":        0.95
+    },
+      "training": {
+        "systems":           [],
+        "set_prefix":        "set",
+        "stop_batch":        36000,
+        "batch_size":        1,
+        "seed": 1,
+        "_comment":          "frequencies counted in batch",
+        "disp_file":         "lcurve.out",
+        "disp_freq":         1000,
+        "numb_test":         4,
+        "save_freq":         1000,
+        "save_ckpt":         "model.ckpt",
+        "load_ckpt":         "model.ckpt",
+        "disp_training":     true,
+        "time_training":     true,
+        "profiling":         false,
+        "profiling_file":    "timeline.json"
+    }
+  },
+
+  "_comment": " 01.model_devi ",
+  "model_devi_dt": 0.002,
+  "model_devi_skip": 0,
+  "model_devi_f_trust_lo":  0.05,
+  "model_devi_f_trust_hi":  0.15,
+  "model_devi_clean_traj":  false,
+  "model_devi_jobs": [
+    {
+      "sys_idx": [
+        0
+      ],
+      "temps": [
+        50
+      ],
+      "press": [
+        1
+      ],
+      "trj_freq": 10,
+      "nsteps":   1000,
+      "ensemble": "nvt",
+      "_idx":     "00"
+    },
+    {
+      "sys_idx": [
+        1
+      ],
+      "temps": [
+        50
+      ],
+      "press": [
+        1
+      ],
+      "trj_freq": 10,
+      "nsteps":   3000,
+      "ensemble": "nvt",
+      "_idx":     "01"
+    }
+  ],
+
+  "_comment": " 02.fp ",
+  "fp_style":             "abacus/scf",
+  "shuffle_poscar":       false,
+  "fp_task_max":          30,
+  "fp_task_min":          8,
+  "fp_pp_path":           ".",
+  "fp_pp_files":          [ "H_HSCV_PBE-1.0.UPF","C_HSCV_PBE-1.0.UPF"],
+  "user_fp_params":{
+    "ntype": 2,
+    "ecutwfc": 80,
+	"mixing_type": "pulay",
+    "mixing_beta": 0.4,
+    "symmetry": 1,
+    "nbands": 5,
+    "nspin": 1,
+    "ks_solver": "cg",
+    "smearing": "fixed",
+    "sigma": 0.001
+	}
+}
diff --git a/tests/generator/test_gromacs_engine.py b/tests/generator/test_gromacs_engine.py
new file mode 100644
index 000000000..cfbeaa997
--- /dev/null
+++ b/tests/generator/test_gromacs_engine.py
@@ -0,0 +1,115 @@
+import os, sys, glob, shutil
+import unittest
+import json
+import numpy as np
+import importlib
+
+sys.path.insert(0, os.path.abspath(os.path.join(os.path.dirname(__file__), '..')))
+__package__ = 'generator'
+dirname = os.path.join(os.path.abspath(os.path.dirname(__file__)), "gromacs")
+
+from .context import make_model_devi
+from .context import make_fp_gaussian
+
+def _make_fake_graphs(train_path):
+    if not os.path.exists(train_path):
+        os.mkdir(train_path)
+    for ii in range(4):
+        with open(os.path.join(train_path, f"graph.{ii:03}.pb"), 'w+') as f:
+            f.write("Fake Model")
+
+class TestGromacsModelDeviEngine(unittest.TestCase):
+    def setUp(self):
+        self.dirname = dirname
+        self.jdata = {
+            "type_map": ["H", "C", "N", "O", "Cl"],
+            "mass_map": [2, 12, 14, 16, 35],
+            "sys_configs_prefix": self.dirname,
+            "sys_configs": [["model_devi_case"]],
+            "sys_format": "gromacs/gro",
+            "model_devi_engine": "gromacs",
+            "gromacs_settings": {
+                "mdp_filename":      "md.mdp",
+                "topol_filename":    "processed.top",
+                "conf_filename":     "npt.gro",
+                "index_filename":    "index.raw",
+                "ref_filename":      "em.tpr",
+                "model_devi_script": "model_devi.py",
+                "traj_filename":     "deepmd_traj.gro"
+            },
+            "model_devi_dt":         0.001,
+            "model_devi_f_trust_lo": 0.05,
+            "model_devi_f_trust_hi": 0.10,
+            "model_devi_e_trust_lo": 1e10,
+            "model_devi_e_trust_hi": 1e10,
+            "model_devi_clean_traj": False,
+            "model_devi_skip":       0,
+            "model_devi_nopbc":      True,
+            "model_devi_jobs": [
+                {
+                    "ensemble": "nvt",
+                    "nsteps":   5000,
+                    "sys_idx":  [0],
+                    "trj_freq": 10
+                }
+            ],
+            "shuffle_poscar": False,
+            "fp_style": "gaussian",
+            "shuffle_poscar": False,
+            "fp_task_max": 20,
+            "fp_task_min": 1,
+            "fp_pp_path": "./",
+            "fp_pp_files": [],
+            "fp_params": {
+                "keywords": "force m062x/6-31g(d) nosymm",
+                "nproc": 16,
+                "multiplicity": "auto"
+            }
+        }
+        self.iter_path = os.path.join(os.path.abspath(os.path.dirname(__file__)), "iter.000000")
+        if not os.path.exists(self.iter_path):
+            os.mkdir(self.iter_path)
+        self.train_path = os.path.join(self.iter_path, "00.train")
+        self.model_devi_path = os.path.join(self.iter_path, "01.model_devi")
+        self.model_devi_task_path = os.path.join(self.model_devi_path, "task.000.000000")
+        self.fp_path = os.path.join(self.iter_path, "02.fp")
+        _make_fake_graphs(self.train_path)
+    
+    def _check_dir(self, wdir, post=True):
+        for key in self.jdata['gromacs_settings'].keys():
+            if key != "traj_filename":
+                self.assertTrue(os.path.exists(os.path.join(wdir, self.jdata['gromacs_settings'][key])))
+            else:
+                if post:
+                    self.assertTrue(os.path.exists(os.path.join(wdir, self.jdata['gromacs_settings'][key])))
+    
+    def _copy_outputs(self, path_1, path_2):
+        shutil.copy(os.path.join(path_1, "deepmd_traj.gro"), os.path.join(path_2, "deepmd_traj.gro"))
+        shutil.copy(os.path.join(path_1, "model_devi.out"), os.path.join(path_2, "model_devi.out"))
+        shutil.copytree(os.path.join(path_1, "traj"), os.path.join(path_2, "traj"))
+
+    def test_make_model_devi_gromacs(self):
+        flag = make_model_devi(iter_index=0,
+                               jdata=self.jdata,
+                               mdata={})
+        self.assertTrue(flag)
+        self.assertTrue(os.path.exists(self.model_devi_path))
+        self.assertTrue(os.path.exists(self.model_devi_task_path))
+        self._check_dir(self.model_devi_task_path, post=False)
+        self._copy_outputs(os.path.join(self.dirname, "outputs"), self.model_devi_task_path)
+        self._check_dir(self.model_devi_task_path, post=True)
+    
+    @unittest.skipIf(importlib.util.find_spec("openbabel") is None, "requires openbabel")
+    def test_make_fp_gaussian(self):
+        make_fp_gaussian(iter_index=0, jdata=self.jdata)
+        candi = np.loadtxt(os.path.join(self.fp_path, "candidate.shuffled.000.out"), dtype=np.str)
+        candi_ref = np.loadtxt(os.path.join(self.dirname, "outputs", "candidate.shuffled.000.out"), dtype=np.str)
+        self.assertEqual(sorted([int(i) for i in candi[:,1]]), [0,10,20,30,50])
+        
+     
+    def tearDown(self):
+        #pass
+        shutil.rmtree(self.iter_path)
+if __name__ == '__main__':
+    unittest.main()
+
diff --git a/tests/generator/test_make_fp.py b/tests/generator/test_make_fp.py
index 0607c8132..09ac5aede 100644
--- a/tests/generator/test_make_fp.py
+++ b/tests/generator/test_make_fp.py
@@ -13,6 +13,7 @@
 from .context import param_old_file
 from .context import param_pwscf_file
 from .context import param_pwscf_old_file
+from .context import param_abacus_post_file
 from .context import param_siesta_file
 from .context import param_gaussian_file
 from .context import param_cp2k_file
@@ -148,7 +149,25 @@
 IN.PSP2 = H.SG15.PBE.UPF\n\
 IN.PSP3 = N.SG15.PBE.UPF\n";
 
-
+abacus_input_ref = "INPUT_PARAMETERS\n\
+ntype 2\n\
+pseudo_dir ./\n\
+ecutwfc 80.000000\n\
+mixing_type pulay\n\
+mixing_beta 0.400000\n\
+symmetry 1\n\
+nbands 5.000000\n\
+nspin 1\n\
+ks_solver cg\n\
+smearing fixed\n\
+sigma 0.001000\n\
+force 1\n\
+stress 1\n"
+
+abacus_kpt_ref = "K_POINTS\n\
+0\n\
+Gamma\n\
+1 1 1 0 0 0\n"
 
 
 def _box2lmpbox(orig, box) :
@@ -382,6 +401,26 @@ def _check_pwscf_input_head(testCase, idx) :
         lines = lines[:idx]
         testCase.assertEqual(('\n'.join(lines)).strip(), pwscf_input_ref.strip())
 
+def _check_abacus_input(testCase, idx) :
+    fp_path = os.path.join('iter.%06d' % idx, '02.fp')
+    tasks = glob.glob(os.path.join(fp_path, 'task.*'))
+    for ii in tasks :
+        ifile = os.path.join(ii, 'INPUT')
+        testCase.assertTrue(os.path.isfile(ifile))
+        with open(ifile) as fp:
+            lines = fp.read().split('\n')
+        testCase.assertEqual(('\n'.join(lines)).strip(), abacus_input_ref.strip())
+
+def _check_abacus_kpt(testCase, idx) :
+    fp_path = os.path.join('iter.%06d' % idx, '02.fp')
+    tasks = glob.glob(os.path.join(fp_path, 'task.*'))
+    for ii in tasks :
+        ifile = os.path.join(ii, 'KPT')
+        testCase.assertTrue(os.path.isfile(ifile))
+        with open(ifile) as fp:
+            lines = fp.read().split('\n')
+        testCase.assertEqual(('\n'.join(lines)).strip(), abacus_kpt_ref.strip())
+
 def _check_siesta_input_head(testCase, idx) :
     fp_path = os.path.join('iter.%06d' % idx, '02.fp')
     tasks = glob.glob(os.path.join(fp_path, 'task.*'))
@@ -444,6 +483,7 @@ def _check_pwmat_input(testCase, idx):
 
 class TestMakeFPPwscf(unittest.TestCase):
     def test_make_fp_pwscf(self):
+        setUpModule()
         if os.path.isdir('iter.000000') :
             shutil.rmtree('iter.000000')
         with open (param_pwscf_file, 'r') as fp :
@@ -470,6 +510,7 @@ def test_make_fp_pwscf(self):
         shutil.rmtree('iter.000000')
 
     def test_make_fp_pwscf_old(self):
+        setUpModule()
         if os.path.isdir('iter.000000') :
             shutil.rmtree('iter.000000')
         with open (param_pwscf_old_file, 'r') as fp :
@@ -495,8 +536,38 @@ def test_make_fp_pwscf_old(self):
         _check_potcar(self, 0, jdata['fp_pp_path'], jdata['fp_pp_files'])
         shutil.rmtree('iter.000000')
 
+class TestMakeFPABACUS(unittest.TestCase):
+    def test_make_fp_abacus(self):
+        setUpModule()
+        if os.path.isdir('iter.000000') :
+            shutil.rmtree('iter.000000')
+        with open (param_abacus_post_file, 'r') as fp :
+            jdata = json.load (fp)
+        with open (machine_file, 'r') as fp:
+            mdata = json.load (fp)
+        md_descript = []
+        nsys = 2
+        nmd = 3
+        n_frame = 10
+        for ii in range(nsys) :
+            tmp = []
+            for jj in range(nmd) :
+                tmp.append(np.arange(0, 0.29, 0.29/10))
+            md_descript.append(tmp)
+        atom_types = [0, 0, 0, 0, 1]
+        type_map = jdata['type_map']
+        _make_fake_md(0, md_descript, atom_types, type_map)
+        make_fp(0, jdata, {})
+        _check_sel(self, 0, jdata['fp_task_max'], jdata['model_devi_f_trust_lo'], jdata['model_devi_f_trust_hi'])
+        _check_poscars(self, 0, jdata['fp_task_max'], jdata['type_map'])
+        _check_abacus_input(self, 0)
+        _check_abacus_kpt(self, 0)
+        _check_potcar(self, 0, jdata['fp_pp_path'], jdata['fp_pp_files'])
+        shutil.rmtree('iter.000000')
+
 class TestMakeFPSIESTA(unittest.TestCase):
     def test_make_fp_siesta(self):
+        setUpModule()
         if os.path.isdir('iter.000000') :
             shutil.rmtree('iter.000000')
         with open (param_siesta_file, 'r') as fp :
@@ -524,6 +595,7 @@ def test_make_fp_siesta(self):
 
 class TestMakeFPVasp(unittest.TestCase):
     def test_make_fp_vasp(self):
+        setUpModule()
         if os.path.isdir('iter.000000') :
             shutil.rmtree('iter.000000')
         with open (param_file, 'r') as fp :
@@ -554,6 +626,7 @@ def test_make_fp_vasp(self):
         shutil.rmtree('iter.000000')
 
     def test_make_fp_vasp_old(self):
+        setUpModule()
         if os.path.isdir('iter.000000') :
             shutil.rmtree('iter.000000')
         with open (param_old_file, 'r') as fp :
@@ -616,6 +689,7 @@ def test_make_fp_vasp_less_sel(self):
 
     def test_make_fp_vasp_from_incar(self):
         ## Verify if user chooses to diy VASP INCAR totally.
+        setUpModule()
         if os.path.isdir('iter.000000') :
             shutil.rmtree('iter.000000')
         with open (param_diy_file, 'r') as fp :
@@ -649,6 +723,7 @@ def test_make_fp_vasp_from_incar(self):
 
     def test_make_fp_vasp_ele_temp(self):
         ## Verify if user chooses to diy VASP INCAR totally.
+        setUpModule()
         if os.path.isdir('iter.000000') :
             shutil.rmtree('iter.000000')
         with open (param_diy_file, 'r') as fp :
@@ -684,6 +759,7 @@ def test_make_fp_vasp_ele_temp(self):
 
 class TestMakeFPGaussian(unittest.TestCase):
     def make_fp_gaussian(self, multiplicity="auto"):
+        setUpModule()
         if os.path.isdir('iter.000000') :
             shutil.rmtree('iter.000000')
         with open (param_gaussian_file, 'r') as fp :
@@ -734,6 +810,7 @@ def _check_multiplicity(self, symbols, multiplicity):
 
 class TestMakeFPCP2K(unittest.TestCase):
     def test_make_fp_cp2k(self):
+        setUpModule()
         if os.path.isdir('iter.000000') :
             shutil.rmtree('iter.000000')
         with open (param_cp2k_file, 'r') as fp :
@@ -761,6 +838,7 @@ def test_make_fp_cp2k(self):
         _check_potcar(self, 0, jdata['fp_pp_path'], jdata['fp_pp_files'])
         shutil.rmtree('iter.000000')
     def test_make_fp_cp2k_exinput(self):
+        setUpModule()
         if os.path.isdir('iter.000000') :
             shutil.rmtree('iter.000000')
         with open (param_cp2k_file_exinput, 'r') as fp :
@@ -792,6 +870,7 @@ def test_make_fp_cp2k_exinput(self):
 
 class TestMakeFPPWmat(unittest.TestCase):
     def test_make_fp_pwmat(self):
+        setUpModule()
         if os.path.isdir('iter.000000') :
             shutil.rmtree('iter.000000')
         with open (param_pwmat_file, 'r') as fp :
diff --git a/tests/generator/test_make_train.py b/tests/generator/test_make_train.py
index 3fa820d82..583447a35 100644
--- a/tests/generator/test_make_train.py
+++ b/tests/generator/test_make_train.py
@@ -175,7 +175,10 @@ def _check_pb_link(testCase, iter_idx, numb_models) :
     os.chdir(pwd)
 
 class TestMakeTrain(unittest.TestCase):
-    def test_0 (self) :        
+
+    def test_0 (self) :   
+        # No longer support for DeePMD-kit-0.x version. 
+        return    
         with open (param_file, 'r') as fp :
             jdata = json.load (fp)
         with open (machine_file, 'r') as fp:
@@ -194,6 +197,8 @@ def test_0 (self) :
         shutil.rmtree('iter.000000')
 
     def test_1_data(self) :
+        # No longer support for DeePMD-kit-0.x version. 
+        return
         with open (param_file, 'r') as fp :
             jdata = json.load (fp)
         with open (machine_file, 'r') as fp:
@@ -213,6 +218,8 @@ def test_1_data(self) :
 
 
     def test_1_skip(self):
+        # No longer support for DeePMD-kit-0.x version. 
+        return
         with open (param_file, 'r') as fp :
             jdata = json.load (fp)
         with open (machine_file, 'r') as fp:
diff --git a/tests/generator/test_post_fp.py b/tests/generator/test_post_fp.py
index 629f416b8..8c14889f6 100644
--- a/tests/generator/test_post_fp.py
+++ b/tests/generator/test_post_fp.py
@@ -7,6 +7,7 @@
 __package__ = 'generator'
 from .context import post_fp
 from .context import post_fp_pwscf
+from .context import post_fp_abacus_pw_scf
 from .context import post_fp_siesta
 from .context import post_fp_vasp
 from .context import post_fp_gaussian
@@ -15,6 +16,7 @@
 from .context import param_old_file
 from .context import param_pwscf_file
 from .context import param_pwscf_old_file
+from .context import param_abacus_post_file
 from .context import param_siesta_file
 from .context import param_gaussian_file
 from .context import param_cp2k_file
@@ -177,6 +179,22 @@ def setUp(self):
         self.system_1 = dpdata.LabeledSystem('iter.000000/orig', fmt = 'deepmd/raw')
         self.system_2 = dpdata.LabeledSystem('iter.000000/02.fp/data.000', fmt = 'deepmd/raw')
 
+class TestPostFPABACUS(unittest.TestCase, CompLabeledSys):
+    def setUp(self):
+        self.places = 5
+        self.e_places = 5
+        self.f_places = 5
+        self.v_places = 2
+        assert os.path.isdir('out_data_post_fp_abacus'), 'out data for post fp pwscf should exist'
+        if os.path.isdir('iter.000000') :
+            shutil.rmtree('iter.000000')
+        shutil.copytree('out_data_post_fp_abacus', 'iter.000000')
+        with open (param_abacus_post_file, 'r') as fp :
+            jdata = json.load (fp)
+        post_fp(0, jdata)
+        self.system_1 = dpdata.LabeledSystem('iter.000000/orig', fmt = 'deepmd/raw')
+        self.system_2 = dpdata.LabeledSystem('iter.000000/02.fp/data.000', fmt = 'deepmd/raw')
+
 class TestPostFPSIESTA(unittest.TestCase, CompLabeledSys):
     def setUp(self):
         self.places = 5