From 45f9298375759a89fb16b77d7a97b45400f1d62e Mon Sep 17 00:00:00 2001 From: ziqi-hu <51811006+ziqi-hu@users.noreply.github.com> Date: Thu, 18 Aug 2022 15:57:13 +0800 Subject: [PATCH 01/10] Update common-errors.md Signed-off-by: ziqi-hu <51811006+ziqi-hu@users.noreply.github.com> --- doc/troubleshooting/common-errors.md | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/doc/troubleshooting/common-errors.md b/doc/troubleshooting/common-errors.md index d919415ca..7537f0065 100644 --- a/doc/troubleshooting/common-errors.md +++ b/doc/troubleshooting/common-errors.md @@ -28,4 +28,7 @@ Some common reasons are as follows: 2. You may have something wrong in your input files, which causes the process to fail. ## RuntimeError: find too many unsuccessfully terminated jobs. -The ratio of failed jobs is larger than ratio_failure. You can set a high value for ratio_failure or check if there is something wrong with your input files. \ No newline at end of file +The ratio of failed jobs is larger than ratio_failure. You can set a high value for ratio_failure or check if there is something wrong with your input files. + +## Dargs: xxx is not allowed in strict mode. +Strict format check has been applied since version 0.10.6. To avoid misleading users, some older-version keys that are already ignored or absorbed into default settings are not allowed to be present. And the expected structure of the dictionary in the param.json also differs from those before versions 0.10.6. This error will occur when format check finds older-fashion keys in the json file. Please try deleting or annotating these keys, or correspondingly modulate the json file. Example files in the newest format could be found in [examples](https://github.com/deepmodeling/dpgen/tree/master/examples). From 49b7b02a063f8235c39beb897c8e248c461a1972 Mon Sep 17 00:00:00 2001 From: ziqi-hu Date: Thu, 18 Aug 2022 16:24:32 +0800 Subject: [PATCH 02/10] Add example --- .../run/dp2.x-lammps-gaussian/machine.json | 110 +++++++++++++ .../param_C4H16N4_deepmd-kit-2.0.1.json | 144 ++++++++++++++++++ 2 files changed, 254 insertions(+) create mode 100644 examples/run/dp2.x-lammps-gaussian/machine.json create mode 100644 examples/run/dp2.x-lammps-gaussian/param_C4H16N4_deepmd-kit-2.0.1.json diff --git a/examples/run/dp2.x-lammps-gaussian/machine.json b/examples/run/dp2.x-lammps-gaussian/machine.json new file mode 100644 index 000000000..186878b36 --- /dev/null +++ b/examples/run/dp2.x-lammps-gaussian/machine.json @@ -0,0 +1,110 @@ +{ + "api_version": "1.0", + "deepmd_version": "2.1.0", + "train" :[ + { + "command": "dp", + "machine": { + "batch_type": "Lebesgue", + "context_type": "LebesgueContext", + "local_root" : "./", + "remote_profile":{ + "email": "huyongxin1015@163.com", + "password": "0415fnmsM.", + "program_id": 10330, + "keep_backup":true, + "input_data":{ + "job_type": "indicate", + "log_file": "00*/train.log", + "grouped":true, + "job_name": "dpgen_train_job", + "disk_size": 100, + "scass_type":"c4_m15_1 * NVIDIA T4", + "checkpoint_files":["00*/checkpoint","00*/model.ckpt*"], + "checkpoint_time":30, + "platform": "ali", + "image_name":"LBG_DeePMD-kit_2.1.0_v1", + "on_demand":0 + } + } + }, + "resources": { + "number_node": 1, + "cpu_per_node": 4, + "gpu_per_node": 1, + "queue_name": "T4_4_15", + "group_size": 1 + } + } + ], + "model_devi": + [{ + "command": "lmp", + "machine": { + "batch_type": "Lebesgue", + "context_type": "LebesgueContext", + "local_root" : "./", + "remote_profile":{ + "email": "huyongxin1015@163.com", + "password": "0415fnmsM.", + "program_id": 10330, + "keep_backup":true, + "input_data":{ + "job_type": "indicate", + "log_file": "*/model_devi.log", + "grouped":true, + "job_name": "dpgen_model_devi_job", + "disk_size": 200, + "scass_type":"c4_m15_1 * NVIDIA T4", + "platform": "ali", + "image_name":"LBG_DeePMD-kit_2.1.0_v1", + "on_demand":0 + } + } + }, + "resources": { + "number_node": 1, + "cpu_per_node": 4, + "gpu_per_node": 1, + "queue_name": "T4_4_15", + "group_size": 50 + } + } + ], + "fp": + [{ + "command": "g09 < input > output ||:", + "machine": { + "batch_type": "Lebesgue", + "context_type": "LebesgueContext", + "local_root" : "./", + "remote_profile":{ + "email": "huyongxin1015@163.com", + "password": "0415fnmsM.", + "program_id": 10330, + "input_data":{ + "api_version":2, + "job_type": "indicate", + "log_file": "task*/fp.log", + "grouped":true, + "job_name": "dpgen_fp_job", + "disk_size": 100, + "scass_type":"c16_m32_cpu", + "platform": "ali", + "image_name":"LBG_Gaussian_09_v2", + "on_demand":0 + } + } + }, + "resources": { + "source_list": ["/root/g09.sh"], + "number_node": 1, + "cpu_per_node": 16, + "gpu_per_node": 0, + "queue_name": "CPU", + "group_size": 10 + } + } + ] +} + diff --git a/examples/run/dp2.x-lammps-gaussian/param_C4H16N4_deepmd-kit-2.0.1.json b/examples/run/dp2.x-lammps-gaussian/param_C4H16N4_deepmd-kit-2.0.1.json new file mode 100644 index 000000000..5544af460 --- /dev/null +++ b/examples/run/dp2.x-lammps-gaussian/param_C4H16N4_deepmd-kit-2.0.1.json @@ -0,0 +1,144 @@ +{ + "type_map": [ + "H", + "C", + "N" + ], + "mass_map": [ + 1, + 12, + 14 + ], + "init_data_prefix": "./data/deepmd/", + "init_data_sys": [ + "data.000","data.001","data.002","data.003","data.004","data.005" + ], + "init_multi_systems": true, + "init_batch_size": ["auto","auto","auto","auto","auto","auto"], + "sys_configs": [ + [ + "./data/md_sys/data.ch4n2" + ] + ], + "_comment": " that's all ", + "numb_models": 4, + "sys_format":"lammps/lmp", + "train_param": "input.json", + "default_training_param": { + "model": { + "type_map": [ + "H", + "C", + "N" + ], + "descriptor": { + "type": "se_e2_a", + "sel": [ + 16, + 4, + 4 + ], + "rcut_smth": 0.5, + "rcut": 5.0, + "neuron": [ + 25, + 50, + 100 + ], + "resnet_dt": true, + "axis_neuron": 12, + "seed": 1 + }, + "fitting_net": { + "neuron": [ + 120, + 120, + 120 + ], + "resnet_dt": false, + "seed": 1 + } + }, + "learning_rate": { + "type": "exp", + "start_lr": 0.001, + "decay_steps": 200 + }, + "loss": { + "start_pref_f": 1000, + "limit_pref_f": 1, + "start_pref_v": 0.0, + "limit_pref_v": 0.0 + }, + "training": { + "_set_prefix": "set", + "stop_batch": 20000, + "_batch_size": 1, + "disp_file": "lcurve.out", + "disp_freq": 1000, + "numb_test": 4, + "save_freq": 1000, + "save_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, + "model_devi_f_trust_lo": 0.02, + "model_devi_f_trust_hi": 1.95, + "model_devi_clean_traj": true, + "model_devi_jobs": [ + { + "sys_idx": [ + 0 + ], + "temps": [ + 100 + ], + "press": [ + 1 + ], + "trj_freq": 10, + "nsteps": 2000, + "ensemble": "nvt", + "_idx": "00" + }, + { + "sys_idx": [ + 0 + ], + "temps": [ + 100 + ], + "press": [ + 1 + ], + "trj_freq": 10, + "nsteps": 5000, + "ensemble": "nvt", + "_idx": "01" + } + + ], + "use_clusters": true, + "cluster_cutoff": 5.0, + "cluster_minify": true, + "use_relative": true, + "epsilon": 1.0, + "ratio_failed": 0.20, + "fp_style": "gaussian", + "shuffle_poscar": false, + "fp_task_max": 20, + "fp_task_min": 5, + "fp_pp_path": "./", + "fp_pp_files": [], + "fp_params":{ + "keywords": "force B3LYP 6-31g(d,p) nosymm", + "nproc":2 , + "multiplicity": "auto" + } +} From d876aa906bb10a1fa4dab06e3e8ec4e7a88ec7f0 Mon Sep 17 00:00:00 2001 From: ziqi-hu Date: Thu, 18 Aug 2022 21:33:29 +0800 Subject: [PATCH 03/10] add input file to test_check_example.py --- tests/test_check_examples.py | 2 ++ 1 file changed, 2 insertions(+) diff --git a/tests/test_check_examples.py b/tests/test_check_examples.py index fa2bdf7fa..9f97497fb 100644 --- a/tests/test_check_examples.py +++ b/tests/test_check_examples.py @@ -55,6 +55,7 @@ (run_jdata, p_examples / "run" / "deprecated" / "dp0.12-lammps-siesta" / "dp-lammps-siesta" / "CH4" / "param_CH4.json"), (run_jdata, p_examples / "run" / "deprecated" / "dp0.12-lammps-vasp" / "Al" / "param_al_all_gpu.json"), (run_jdata, p_examples / "run" / "deprecated" / "dp0.12-lammps-vasp" / "CH4" / "param_CH4.json"), + (run_jdata, p_examples / "run" / "dp2.x-lammps-gaussian" / "param_C4H16N4_deepmd-kit-2.0.1.json"), # machines #(run_mdata, p_examples / "machine" / "DeePMD-kit-2.x" / "lebesgue_v2_machine.json"), #(run_mdata, p_examples / "machine" / "DeePMD-kit-1.x" / "machine-ali.json"), @@ -72,6 +73,7 @@ (run_mdata, p_examples / "CH4-refact-dpdispatcher" / "machine-dpcloudserver.json"), (run_mdata, p_examples / "run" / "dp2.x-lammps-ABACUS-lcao" / "fcc-al" / "machine.json"), (run_mdata, p_examples / "run" / "dp2.x-lammps-ABACUS-pw" / "fcc-al" / "machine.json"), + (run_mdata, p_examples / "run" / "dp2.x-lammps-gaussian" / "machine.json"), #(run_mdata, p_examples / "run" / "dp2.x-gromacs-gaussian" / "machine.json"), (simplify_mdata, p_examples / "simplify-MAPbI3-scan-lebesgue" / "simplify_example" / "machine.json"), ) From 4993659a5e479ff58916a9148c5b7fa4ae1d7686 Mon Sep 17 00:00:00 2001 From: ziqi-hu Date: Fri, 19 Aug 2022 15:25:51 +0800 Subject: [PATCH 04/10] add init_multi_systems to arginfo.py --- dpgen/generator/arginfo.py | 3 +++ .../run/dp2.x-lammps-gaussian/machine.json | 18 +++++++++--------- .../param_C4H16N4_deepmd-kit-2.0.1.json | 3 +-- 3 files changed, 13 insertions(+), 11 deletions(-) diff --git a/dpgen/generator/arginfo.py b/dpgen/generator/arginfo.py index 73bacc364..f010c2f62 100644 --- a/dpgen/generator/arginfo.py +++ b/dpgen/generator/arginfo.py @@ -32,6 +32,7 @@ def basic_args() -> List[Argument]: def data_args() -> List[Argument]: + doc_init_multi_systems = 'Read init_data_sys as MultiSystems.' doc_init_data_prefix = 'Prefix of initial data directories.' doc_init_data_sys = 'Directories of initial data. You may use either absolute or relative path here. Systems will be detected recursively in the directories.' doc_sys_format = 'Format of initial data.' @@ -41,6 +42,8 @@ def data_args() -> List[Argument]: doc_sys_batch_size = '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.' return [ + Argument('init_multi_systems', bool, optional=True, + doc = doc_init_multi_systems), Argument("init_data_prefix", str, optional=True, doc=doc_init_data_prefix), Argument("init_data_sys", list, diff --git a/examples/run/dp2.x-lammps-gaussian/machine.json b/examples/run/dp2.x-lammps-gaussian/machine.json index 186878b36..fc6b70431 100644 --- a/examples/run/dp2.x-lammps-gaussian/machine.json +++ b/examples/run/dp2.x-lammps-gaussian/machine.json @@ -1,8 +1,8 @@ { "api_version": "1.0", "deepmd_version": "2.1.0", - "train" :[ - { + "train" : + { "command": "dp", "machine": { "batch_type": "Lebesgue", @@ -29,16 +29,16 @@ } }, "resources": { + "batch_type": "Lebesgue", "number_node": 1, "cpu_per_node": 4, "gpu_per_node": 1, "queue_name": "T4_4_15", "group_size": 1 } - } - ], + }, "model_devi": - [{ + { "command": "lmp", "machine": { "batch_type": "Lebesgue", @@ -63,16 +63,16 @@ } }, "resources": { + "batch_type": "Lebesgue", "number_node": 1, "cpu_per_node": 4, "gpu_per_node": 1, "queue_name": "T4_4_15", "group_size": 50 } - } - ], + }, "fp": - [{ + { "command": "g09 < input > output ||:", "machine": { "batch_type": "Lebesgue", @@ -97,6 +97,7 @@ } }, "resources": { + "batch_type": "Lebesgue", "source_list": ["/root/g09.sh"], "number_node": 1, "cpu_per_node": 16, @@ -105,6 +106,5 @@ "group_size": 10 } } - ] } diff --git a/examples/run/dp2.x-lammps-gaussian/param_C4H16N4_deepmd-kit-2.0.1.json b/examples/run/dp2.x-lammps-gaussian/param_C4H16N4_deepmd-kit-2.0.1.json index 5544af460..e7bf7b654 100644 --- a/examples/run/dp2.x-lammps-gaussian/param_C4H16N4_deepmd-kit-2.0.1.json +++ b/examples/run/dp2.x-lammps-gaussian/param_C4H16N4_deepmd-kit-2.0.1.json @@ -22,8 +22,7 @@ ], "_comment": " that's all ", "numb_models": 4, - "sys_format":"lammps/lmp", - "train_param": "input.json", + "sys_format":"lammps/lmp", "default_training_param": { "model": { "type_map": [ From c5845e41e099f5eab14ac34d0dc59893817710c5 Mon Sep 17 00:00:00 2001 From: ziqi-hu <51811006+ziqi-hu@users.noreply.github.com> Date: Fri, 19 Aug 2022 17:51:22 +0800 Subject: [PATCH 05/10] Update arginfo.py add ratio_failed for fp_style_gaussian_args. Signed-off-by: ziqi-hu <51811006+ziqi-hu@users.noreply.github.com> --- dpgen/generator/arginfo.py | 3 +++ 1 file changed, 3 insertions(+) diff --git a/dpgen/generator/arginfo.py b/dpgen/generator/arginfo.py index f010c2f62..7bdcf9e34 100644 --- a/dpgen/generator/arginfo.py +++ b/dpgen/generator/arginfo.py @@ -281,6 +281,7 @@ def fp_style_gaussian_args() -> List[Argument]: doc_basis_set = 'Custom basis set.' doc_keywords_high_multiplicity = ('Keywords for points with multiple raicals. `multiplicity` should be `auto`. ' 'If not set, fallback to normal keywords.') + doc_ratio_failed = 'Check the ratio of unsuccessfully terminated jobs. If too many FP tasks are not converged, RuntimeError will be raised.' args = [ Argument("keywords", [str, list], @@ -292,6 +293,8 @@ def fp_style_gaussian_args() -> List[Argument]: Argument("fragment_guesses", bool, optional=True, default=False, doc=doc_fragment_guesses), Argument("basis_set", str, optional=True, doc=doc_basis_set), Argument("keywords_high_multiplicity", str, optional=True, doc=doc_keywords_high_multiplicity), + Argument("ratio_failed", float, optional=True, + doc=doc_ratio_failed), ] doc_use_clusters = 'If set to true, clusters will be taken instead of the whole system.' From a832d46dc009949dc0ad6391cff4bc968d0f2db8 Mon Sep 17 00:00:00 2001 From: ziqi-hu <51811006+ziqi-hu@users.noreply.github.com> Date: Fri, 19 Aug 2022 18:05:07 +0800 Subject: [PATCH 06/10] Update arginfo.py delete init_multi_systems Signed-off-by: ziqi-hu <51811006+ziqi-hu@users.noreply.github.com> --- dpgen/generator/arginfo.py | 3 --- 1 file changed, 3 deletions(-) diff --git a/dpgen/generator/arginfo.py b/dpgen/generator/arginfo.py index 7bdcf9e34..c5f96d150 100644 --- a/dpgen/generator/arginfo.py +++ b/dpgen/generator/arginfo.py @@ -32,7 +32,6 @@ def basic_args() -> List[Argument]: def data_args() -> List[Argument]: - doc_init_multi_systems = 'Read init_data_sys as MultiSystems.' doc_init_data_prefix = 'Prefix of initial data directories.' doc_init_data_sys = 'Directories of initial data. You may use either absolute or relative path here. Systems will be detected recursively in the directories.' doc_sys_format = 'Format of initial data.' @@ -42,8 +41,6 @@ def data_args() -> List[Argument]: doc_sys_batch_size = '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.' return [ - Argument('init_multi_systems', bool, optional=True, - doc = doc_init_multi_systems), Argument("init_data_prefix", str, optional=True, doc=doc_init_data_prefix), Argument("init_data_sys", list, From a27150e687bdd3663c55c73bb1f904e436bbd361 Mon Sep 17 00:00:00 2001 From: ziqi-hu <51811006+ziqi-hu@users.noreply.github.com> Date: Fri, 19 Aug 2022 18:06:23 +0800 Subject: [PATCH 07/10] Update param_C4H16N4_deepmd-kit-2.0.1.json delete init_multi_systems from param.json Signed-off-by: ziqi-hu <51811006+ziqi-hu@users.noreply.github.com> --- .../dp2.x-lammps-gaussian/param_C4H16N4_deepmd-kit-2.0.1.json | 1 - 1 file changed, 1 deletion(-) diff --git a/examples/run/dp2.x-lammps-gaussian/param_C4H16N4_deepmd-kit-2.0.1.json b/examples/run/dp2.x-lammps-gaussian/param_C4H16N4_deepmd-kit-2.0.1.json index e7bf7b654..7360d1148 100644 --- a/examples/run/dp2.x-lammps-gaussian/param_C4H16N4_deepmd-kit-2.0.1.json +++ b/examples/run/dp2.x-lammps-gaussian/param_C4H16N4_deepmd-kit-2.0.1.json @@ -13,7 +13,6 @@ "init_data_sys": [ "data.000","data.001","data.002","data.003","data.004","data.005" ], - "init_multi_systems": true, "init_batch_size": ["auto","auto","auto","auto","auto","auto"], "sys_configs": [ [ From ecc8bbd759dde28630cd228743ad807421c82054 Mon Sep 17 00:00:00 2001 From: ziqi-hu <51811006+ziqi-hu@users.noreply.github.com> Date: Sat, 20 Aug 2022 17:14:36 +0800 Subject: [PATCH 08/10] Update common-errors.md Remove the changes in #885 Signed-off-by: ziqi-hu <51811006+ziqi-hu@users.noreply.github.com> --- doc/troubleshooting/common-errors.md | 3 --- 1 file changed, 3 deletions(-) diff --git a/doc/troubleshooting/common-errors.md b/doc/troubleshooting/common-errors.md index 7537f0065..6c3dc7438 100644 --- a/doc/troubleshooting/common-errors.md +++ b/doc/troubleshooting/common-errors.md @@ -29,6 +29,3 @@ Some common reasons are as follows: ## RuntimeError: find too many unsuccessfully terminated jobs. The ratio of failed jobs is larger than ratio_failure. You can set a high value for ratio_failure or check if there is something wrong with your input files. - -## Dargs: xxx is not allowed in strict mode. -Strict format check has been applied since version 0.10.6. To avoid misleading users, some older-version keys that are already ignored or absorbed into default settings are not allowed to be present. And the expected structure of the dictionary in the param.json also differs from those before versions 0.10.6. This error will occur when format check finds older-fashion keys in the json file. Please try deleting or annotating these keys, or correspondingly modulate the json file. Example files in the newest format could be found in [examples](https://github.com/deepmodeling/dpgen/tree/master/examples). From 21c8f93ae652552450d6bcfa17bae733d195be5c Mon Sep 17 00:00:00 2001 From: ziqi-hu <51811006+ziqi-hu@users.noreply.github.com> Date: Sat, 20 Aug 2022 17:43:34 +0800 Subject: [PATCH 09/10] Update arginfo.py add ratio_failed for fp_style_gaussian_args Signed-off-by: ziqi-hu <51811006+ziqi-hu@users.noreply.github.com> --- dpgen/generator/arginfo.py | 7 ++++--- 1 file changed, 4 insertions(+), 3 deletions(-) diff --git a/dpgen/generator/arginfo.py b/dpgen/generator/arginfo.py index c5f96d150..cbc6ec63c 100644 --- a/dpgen/generator/arginfo.py +++ b/dpgen/generator/arginfo.py @@ -278,7 +278,7 @@ def fp_style_gaussian_args() -> List[Argument]: doc_basis_set = 'Custom basis set.' doc_keywords_high_multiplicity = ('Keywords for points with multiple raicals. `multiplicity` should be `auto`. ' 'If not set, fallback to normal keywords.') - doc_ratio_failed = 'Check the ratio of unsuccessfully terminated jobs. If too many FP tasks are not converged, RuntimeError will be raised.' + args = [ Argument("keywords", [str, list], @@ -290,8 +290,6 @@ def fp_style_gaussian_args() -> List[Argument]: Argument("fragment_guesses", bool, optional=True, default=False, doc=doc_fragment_guesses), Argument("basis_set", str, optional=True, doc=doc_basis_set), Argument("keywords_high_multiplicity", str, optional=True, doc=doc_keywords_high_multiplicity), - Argument("ratio_failed", float, optional=True, - doc=doc_ratio_failed), ] doc_use_clusters = 'If set to true, clusters will be taken instead of the whole system.' @@ -305,6 +303,7 @@ def fp_style_gaussian_args() -> List[Argument]: 'hydrogen atom. When the outer atom is a hydrogen atom, the outer atom will be ' 'kept. In this case, other atoms out of the soft cutoff radius will be removed.') doc_fp_params_gaussian = 'Parameters for Gaussian calculation.' + doc_ratio_failed = 'Check the ratio of unsuccessfully terminated jobs. If too many FP tasks are not converged, RuntimeError will be raised.' return [ Argument("use_clusters", bool, optional=True, default=False, doc=doc_use_clusters), @@ -314,6 +313,8 @@ def fp_style_gaussian_args() -> List[Argument]: Argument("cluster_minify", bool, optional=True, default=False, doc=doc_cluster_minify), Argument("fp_params", dict, args, [], optional=False, doc=doc_fp_params_gaussian), + Argument("ratio_failed", float, optional=True, + doc=doc_ratio_failed), ] From fea71cb296dfd9d8df770d77f4dad24daaa5bc8c Mon Sep 17 00:00:00 2001 From: ziqi-hu <51811006+ziqi-hu@users.noreply.github.com> Date: Sun, 21 Aug 2022 10:49:20 +0800 Subject: [PATCH 10/10] Update param_C4H16N4_deepmd-kit-2.0.1.json MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit Remove “fp_pp_path” and “fp_pp_files” Signed-off-by: ziqi-hu <51811006+ziqi-hu@users.noreply.github.com> --- .../dp2.x-lammps-gaussian/param_C4H16N4_deepmd-kit-2.0.1.json | 2 -- 1 file changed, 2 deletions(-) diff --git a/examples/run/dp2.x-lammps-gaussian/param_C4H16N4_deepmd-kit-2.0.1.json b/examples/run/dp2.x-lammps-gaussian/param_C4H16N4_deepmd-kit-2.0.1.json index 7360d1148..a7bfd05dc 100644 --- a/examples/run/dp2.x-lammps-gaussian/param_C4H16N4_deepmd-kit-2.0.1.json +++ b/examples/run/dp2.x-lammps-gaussian/param_C4H16N4_deepmd-kit-2.0.1.json @@ -132,8 +132,6 @@ "shuffle_poscar": false, "fp_task_max": 20, "fp_task_min": 5, - "fp_pp_path": "./", - "fp_pp_files": [], "fp_params":{ "keywords": "force B3LYP 6-31g(d,p) nosymm", "nproc":2 ,