diff --git a/README.md b/README.md index e721759ef..ac33210f8 100644 --- a/README.md +++ b/README.md @@ -108,7 +108,7 @@ tasks or MD tasks will be submitted automatically according to MACHINE.json. Basically `init_bulk` can be devided into four parts , denoted as `stages` in `PARAM`: 1. Relax in folder `00.place_ele` -2. Pertub and scale in folder `01.scale_pert` +2. Perturb and scale in folder `01.scale_pert` 3. Run a shor AIMD in folder `02.md` 4. Collect data in folder `02.md`. @@ -164,10 +164,10 @@ The bold notation of key (such as **Elements**) means that it's a necessary key. | relax_incar | String | "....../INCAR" | Path of INCAR for VASP or INPUT for ABACUS for relaxation in VASP. **Necessary** if `stages` include 1. | md_incar | String | "....../INCAR" | Path of INCAR for VASP or INPUT for ABACUS for MD in VASP. **Necessary** if `stages` include 3.| | **scale** | List of float | [0.980, 1.000, 1.020] | Scales for transforming cells. -| **skip_relax** | Boolean | False | If it's true, you may directly run stage 2 (pertub and scale) using an unrelaxed POSCAR. -| **pert_numb** | Integer | 30 | Number of pertubations for each POSCAR. +| **skip_relax** | Boolean | False | If it's true, you may directly run stage 2 (perturb and scale) using an unrelaxed POSCAR. +| **pert_numb** | Integer | 30 | Number of perturbations for each POSCAR. | **pert_box** | Float | 0.03 | Percentage of Perturbation for cells. -| **pert_atom** | Float | 0.01 | Pertubation of each atoms (Angstrom). +| **pert_atom** | Float | 0.01 | Perturbation of each atoms (Angstrom). | **md_nstep** | Integer | 10 | Steps of AIMD in stage 3. If it's not equal to settings via `NSW` in `md_incar`, DP-GEN will follow `NSW`. | **coll_ndata** | Integer | 5000 | Maximal number of collected data. | type_map | List | [ "Mg", "Al"] | The indices of elements in deepmd formats will be set in this order. @@ -190,7 +190,7 @@ tasks or MD tasks will be submitted automatically according to MACHINE.json. Basically `init_surf` can be devided into two parts , denoted as `stages` in `PARAM`: 1. Build specific surface in folder `00.place_ele` -2. Pertub and scale in folder `01.scale_pert` +2. Perturb and scale in folder `01.scale_pert` All stages must be **in order**. @@ -314,10 +314,10 @@ The bold notation of key (such as **Elements**) means that it's a necessary key. | **millers** | List of list of Integer | [[1,0,0]] | Miller indices. | relax_incar | String | "....../INCAR" | Path of INCAR for relaxation in VASP. **Necessary** if `stages` include 1. | **scale** | List of float | [0.980, 1.000, 1.020] | Scales for transforming cells. -| **skip_relax** | Boolean | False | If it's true, you may directly run stage 2 (pertub and scale) using an unrelaxed POSCAR. -| **pert_numb** | Integer | 30 | Number of pertubations for each POSCAR. +| **skip_relax** | Boolean | False | If it's true, you may directly run stage 2 (perturb and scale) using an unrelaxed POSCAR. +| **pert_numb** | Integer | 30 | Number of perturbations for each POSCAR. | **pert_box** | Float | 0.03 | Percentage of Perturbation for cells. -| **pert_atom** | Float | 0.01 | Pertubation of each atoms (Angstrom). +| **pert_atom** | Float | 0.01 | Perturbation of each atoms (Angstrom). | **coll_ndata** | Integer | 5000 | Maximal number of collected data. @@ -429,7 +429,6 @@ In `PARAM`, you can specialize the task as you expect. "numb_test": 4, "save_freq": 1000, "save_ckpt": "model.ckpt", - "load_ckpt": "model.ckpt", "disp_training": true, "time_training": true, "profiling": false, @@ -1076,7 +1075,6 @@ Here is an example of `param.json` for QM7 dataset: "numb_test": 1, "save_freq": 1000, "save_ckpt": "model.ckpt", - "load_ckpt": "model.ckpt", "disp_training": true, "time_training": true, "profiling": false, diff --git a/dpgen/generator/ch4/param.json b/dpgen/generator/ch4/param.json index 7c6c1573e..2a996e5fe 100644 --- a/dpgen/generator/ch4/param.json +++ b/dpgen/generator/ch4/param.json @@ -62,7 +62,6 @@ "numb_test": 4, "save_freq": 1000, "save_ckpt": "model.ckpt", - "load_ckpt": "model.ckpt", "disp_training": true, "time_training": true, "profiling": false, diff --git a/examples/run/dp-lammps-enhance_sampling/param.json b/examples/run/dp-lammps-enhance_sampling/param.json index 72c1a3035..53906052f 100644 --- a/examples/run/dp-lammps-enhance_sampling/param.json +++ b/examples/run/dp-lammps-enhance_sampling/param.json @@ -78,7 +78,6 @@ "numb_test": 10, "save_freq": 1000, "save_ckpt": "model.ckpt", - "load_ckpt": "model.ckpt", "disp_training": true, "time_training": true, "profiling": false, diff --git a/examples/simplify/qm7.json b/examples/simplify/qm7.json index 131a903a6..38ba048c2 100644 --- a/examples/simplify/qm7.json +++ b/examples/simplify/qm7.json @@ -82,7 +82,6 @@ "numb_test": 1, "save_freq": 1000, "save_ckpt": "model.ckpt", - "load_ckpt": "model.ckpt", "disp_training": true, "time_training": true, "profiling": false,