Merge pull request #11 from arcann-chem/develop

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arcann-chem · Jun 30, 2024 · b153431 · b153431
2 parents 088dd22 + 71baa51
commit b153431
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Showing 252 changed files with 20,619 additions and 15 deletions.
diff --git a/arcann_training/labeling/check.py b/arcann_training/labeling/check.py
@@ -6,7 +6,7 @@
 #   SPDX-License-Identifier: AGPL-3.0-only                                                           #
 #----------------------------------------------------------------------------------------------------#
 Created: 2022/01/01
-Last modified: 2024/05/15
+Last modified: 2024/06/11
 """
 
 # Standard library modules
@@ -216,13 +216,13 @@ def main(
                         else:
                             system_candidates_failed[0].append(f"{system_output_orca_file}")
 
-        if (candidates_step_count[0] == 0 or candidates_step_count[1] == 0) and candidates_skipped_count == 0 and labeling_program == "cp2k":
+        if candidates_step_count[1] == 0 and candidates_skipped_count == 0 and labeling_program == "cp2k":
             arcann_logger.critical("ALL jobs have failed/not converged/still running (second step).")
             arcann_logger.critical("Please check manually before relaunching this step")
             arcann_logger.critical('Or create files named "skip" to skip some configurations')
             arcann_logger.critical("Aborting...")
             return 1
-        elif (candidates_step_count[0] == 0) and candidates_step_count == 0 and labeling_program == "orca":
+        elif candidates_step_count[0] == 0 and candidates_skipped_count == 0 and labeling_program == "orca":
             arcann_logger.critical("ALL jobs have failed/not converged/still running (first step).")
             arcann_logger.critical("Please check manually before relaunching this step")
             arcann_logger.critical('Or create files named "skip" to skip some configurations')

diff --git a/arcann_training/labeling/extract.py b/arcann_training/labeling/extract.py
@@ -6,7 +6,7 @@
 #   SPDX-License-Identifier: AGPL-3.0-only                                                           #
 #----------------------------------------------------------------------------------------------------#
 Created: 2022/01/01
-Last modified: 2024/05/15
+Last modified: 2024/06/12
 """
 
 # Standard library modules
@@ -139,9 +139,9 @@ def main(
                     check_file_existence(training_path / "user_files" / f"{system_auto}.lmp", True, True, "Input data file (lmp) not present.")
 
                     lammps_data = textfile_to_string_list(training_path / "user_files" / f"{system_auto}.lmp")
-                    indexes = [idx for idx, s in enumerate(lammps_data) if "Atoms" in s]
+                    indexes = [idx for idx, s in enumerate(lammps_data) if "Atoms" in s and "tomsk" not in s]
                     if len(indexes) > 1:
-                        for index in [idx for idx, s in enumerate(lammps_data) if "Atoms" in s]:
+                        for index in [idx for idx, s in enumerate(lammps_data) if "Atoms" in s and "tomsk" not in s]:
                             atom_list = [line.strip().split() for line in lammps_data[index + 2 : index + 4]]
                             if len(atom_list[0]) == len(atom_list[1]) and lammps_data[index + 1] == " \n" and atom_list[0][0] == "1" and atom_list[1][0] == "2":
                                 idx = index
@@ -301,9 +301,9 @@ def main(
                         check_file_existence(training_path / "user_files" / f"{system_auto}.lmp", True, True, "Input data file (lmp) not present.")
 
                         lammps_data = textfile_to_string_list(training_path / "user_files" / f"{system_auto}.lmp")
-                        indexes = [idx for idx, s in enumerate(lammps_data) if "Atoms" in s]
+                        indexes = [idx for idx, s in enumerate(lammps_data) if "Atoms" in s and "tomsk" not in s]
                         if len(indexes) > 1:
-                            for index in [idx for idx, s in enumerate(lammps_data) if "Atoms" in s]:
+                            for index in [idx for idx, s in enumerate(lammps_data) if "Atoms" in s and "tomsk" not in s]:
                                 atom_list = [line.strip().split() for line in lammps_data[index + 2 : index + 4]]
                                 if len(atom_list[0]) == len(atom_list[1]) and lammps_data[index + 1] == " \n" and atom_list[0][0] == "1" and atom_list[1][0] == "2":
                                     idx = index

diff --git a/examples/sn2_ch3cl_br/NR/000-training/input.json b/examples/sn2_ch3cl_br/NR/000-training/input.json
@@ -0,0 +1,4 @@
+{
+  "user_machine_keyword_train": "v100_myproject1",  
+  "job_walltime_train_h": 12.0
+}
diff --git a/examples/sn2_ch3cl_br/NR/000-training/used_input.json b/examples/sn2_ch3cl_br/NR/000-training/used_input.json
@@ -0,0 +1,18 @@
+{
+    "user_machine_keyword_train": "v100_myproject1",
+    "user_machine_keyword_freeze": "v100_myproject1",
+    "user_machine_keyword_compress": "v100_myproject1",
+    "job_email": "",
+    "use_initial_datasets": true,
+    "use_extra_datasets": false,
+    "deepmd_model_version": 2.1,
+    "job_walltime_train_h": 12.0,
+    "mean_s_per_step": 0.108,
+    "start_lr": 0.001,
+    "stop_lr": 1e-06,
+    "decay_rate": 0.9172759353897796,
+    "decay_steps": 5000,
+    "decay_steps_fixed": false,
+    "numb_steps": 400000,
+    "numb_test": 0
+}
diff --git a/examples/sn2_ch3cl_br/NR/001-exploration/input.json b/examples/sn2_ch3cl_br/NR/001-exploration/input.json
@@ -0,0 +1,3 @@
+{
+"sigma_low": 0.15
+}
diff --git a/examples/sn2_ch3cl_br/NR/001-exploration/used_input.json b/examples/sn2_ch3cl_br/NR/001-exploration/used_input.json
@@ -0,0 +1,25 @@
+{
+    "user_machine_keyword_exp": "v100_myproject1",
+    "job_email": "",
+    "atomsk_path": "/programs/apps/atomsk/0.13.1/atomsk",
+    "vmd_path": "/prod/vmd/1.9.4a43/bin/vmd_LINUXAMD64",
+    "exploration_type": ["lammps", "lammps", "lammps", "lammps", "lammps", "lammps"],
+    "traj_count": [2, 2, 2, 2, 2, 2],
+    "temperature_K": [300.0, 300.0, 300.0, 300.0, 300.0, 300.0],
+    "timestep_ps": [0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005],
+    "previous_start": [true, true, true, true, true, true],
+    "disturbed_start": [false, false, false, false, false, false],
+    "print_interval_mult": [0.01, 0.01, 0.01, 0.01, 0.01, 0.01],
+    "job_walltime_h": [1.0, 1.0, 1.0, 1.0, 1.0, 1.0],
+    "exp_time_ps": [10.0, 10.0, 41.0, 10.0, 10.0, 41.0],
+    "max_exp_time_ps": [400, 400, 400, 400, 400, 400],
+    "max_candidates": [50, 50, 50, 50, 50, 50],
+    "sigma_low": [0.15, 0.15, 0.15, 0.15, 0.15, 0.15],
+    "sigma_high": [0.7, 0.7, 0.7, 0.7, 0.7, 0.7],
+    "sigma_high_limit": [1.0, 1.0, 1.0, 1.0, 1.0, 1.0],
+    "ignore_first_x_ps": [0.5, 0.5, 0.5, 0.5, 0.5, 0.5],
+    "disturbed_start_value": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0],
+    "disturbed_start_indexes": [[], [], [], [], [], []],
+    "disturbed_candidate_value": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0],
+    "disturbed_candidate_indexes": [[], [], [], [], [], []]
+}
diff --git a/examples/sn2_ch3cl_br/NR/001-labeling/input.json b/examples/sn2_ch3cl_br/NR/001-labeling/input.json
@@ -0,0 +1,4 @@
+{
+    "user_machine_keyword_label": "cpu_rome",
+    "nb_mpi_per_node": 16
+}
diff --git a/examples/sn2_ch3cl_br/NR/001-labeling/used_input.json b/examples/sn2_ch3cl_br/NR/001-labeling/used_input.json
@@ -0,0 +1,10 @@
+{
+    "user_machine_keyword_label": "cpu_rome",
+    "job_email": "",
+    "labeling_program": "cp2k",
+    "walltime_first_job_h": [0.5, 0.5, 0.5, 0.5, 0.5, 0.5],
+    "walltime_second_job_h": [1.0, 1.0, 1.0, 1.0, 1.0, 1.0],
+    "nb_nodes": [1, 1, 1, 1, 1, 1],
+    "nb_mpi_per_node": [16, 16, 16, 16, 16, 16],
+    "nb_threads_per_mpi": [1, 1, 1, 1, 1, 1]
+}
diff --git a/examples/sn2_ch3cl_br/NR/001-training/used_input.json b/examples/sn2_ch3cl_br/NR/001-training/used_input.json
@@ -0,0 +1,18 @@
+{
+    "user_machine_keyword_train": "v100_myproject1",
+    "user_machine_keyword_freeze": "v100_myproject1",
+    "user_machine_keyword_compress": "v100_myproject1",
+    "job_email": "",
+    "use_initial_datasets": true,
+    "use_extra_datasets": false,
+    "deepmd_model_version": 2.1,
+    "job_walltime_train_h": 5.204166666666667,
+    "mean_s_per_step": 0.0468375,
+    "start_lr": 0.001,
+    "stop_lr": 1e-06,
+    "decay_rate": 0.9172759353897796,
+    "decay_steps": 5000,
+    "decay_steps_fixed": false,
+    "numb_steps": 400000,
+    "numb_test": 0
+}
diff --git a/examples/sn2_ch3cl_br/NR/002-exploration/used_input.json b/examples/sn2_ch3cl_br/NR/002-exploration/used_input.json
@@ -0,0 +1,25 @@
+{
+    "user_machine_keyword_exp": "v100_myproject1",
+    "job_email": "",
+    "atomsk_path": "/programs/apps/atomsk/0.13.1/atomsk",
+    "vmd_path": "/prod/vmd/1.9.4a43/bin/vmd_LINUXAMD64",
+    "exploration_type": ["lammps", "lammps", "lammps", "lammps", "lammps", "lammps"],
+    "traj_count": [2, 2, 2, 2, 2, 2],
+    "temperature_K": [300.0, 300.0, 300.0, 300.0, 300.0, 300.0],
+    "timestep_ps": [0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005],
+    "previous_start": [true, true, true, true, true, true],
+    "disturbed_start": [false, false, false, false, false, false],
+    "print_interval_mult": [0.01, 0.01, 0.01, 0.01, 0.01, 0.01],
+    "job_walltime_h": [0.5, 0.5, 0.5, 0.5, 0.5, 0.5],
+    "exp_time_ps": [20.0, 40.0, 41.0, 40.0, 20.0, 41.0],
+    "max_exp_time_ps": [400, 400, 400, 400, 400, 400],
+    "max_candidates": [50, 50, 50, 50, 50, 50],
+    "sigma_low": [0.15, 0.15, 0.15, 0.15, 0.15, 0.15],
+    "sigma_high": [0.7, 0.7, 0.7, 0.7, 0.7, 0.7],
+    "sigma_high_limit": [1.0, 1.0, 1.0, 1.0, 1.0, 1.0],
+    "ignore_first_x_ps": [0.5, 0.5, 0.5, 0.5, 0.5, 0.5],
+    "disturbed_start_value": [0, 0, 0, 0, 0, 0],
+    "disturbed_start_indexes": [[], [], [], [], [], []],
+    "disturbed_candidate_value": [0, 0, 0, 0, 0, 0],
+    "disturbed_candidate_indexes": [[], [], [], [], [], []]
+}
diff --git a/examples/sn2_ch3cl_br/NR/002-labeling/used_input.json b/examples/sn2_ch3cl_br/NR/002-labeling/used_input.json
@@ -0,0 +1,10 @@
+{
+    "user_machine_keyword_label": "cpu_rome",
+    "job_email": "",
+    "labeling_program": "cp2k",
+    "walltime_first_job_h": [0.7780846428571428, 0.7788836111111112, 0.5, 0.7691795833333332, 0.8215420833333333, 0.7813870833333333],
+    "walltime_second_job_h": [0.5404636742424243, 0.5916468333333333, 0.6537405555555555, 0.5667988257575758, 0.5581629761904763, 0.5584038020833333],
+    "nb_nodes": [1, 1, 1, 1, 1, 1],
+    "nb_mpi_per_node": [16, 16, 16, 16, 16, 16],
+    "nb_threads_per_mpi": [1, 1, 1, 1, 1, 1]
+}
diff --git a/examples/sn2_ch3cl_br/NR/002-training/used_input.json b/examples/sn2_ch3cl_br/NR/002-training/used_input.json
@@ -0,0 +1,18 @@
+{
+    "user_machine_keyword_train": "v100_myproject1",
+    "user_machine_keyword_freeze": "v100_myproject1",
+    "user_machine_keyword_compress": "v100_myproject1",
+    "job_email": "",
+    "use_initial_datasets": true,
+    "use_extra_datasets": false,
+    "deepmd_model_version": 2.1,
+    "job_walltime_train_h": 6.106944444444444,
+    "mean_s_per_step": 0.0549625,
+    "start_lr": 0.001,
+    "stop_lr": 1e-06,
+    "decay_rate": 0.9172759353897796,
+    "decay_steps": 5000,
+    "decay_steps_fixed": false,
+    "numb_steps": 400000,
+    "numb_test": 0
+}
diff --git a/examples/sn2_ch3cl_br/NR/003-exploration/used_input.json b/examples/sn2_ch3cl_br/NR/003-exploration/used_input.json
@@ -0,0 +1,25 @@
+{
+    "user_machine_keyword_exp": "v100_myproject1",
+    "job_email": "",
+    "atomsk_path": "/programs/apps/atomsk/0.13.1/atomsk",
+    "vmd_path": "/prod/vmd/1.9.4a43/bin/vmd_LINUXAMD64",
+    "exploration_type": ["lammps", "lammps", "lammps", "lammps", "lammps", "lammps"],
+    "traj_count": [2, 2, 2, 2, 2, 2],
+    "temperature_K": [300.0, 300.0, 300.0, 300.0, 300.0, 300.0],
+    "timestep_ps": [0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005],
+    "previous_start": [true, true, true, true, true, true],
+    "disturbed_start": [false, false, false, false, false, false],
+    "print_interval_mult": [0.01, 0.01, 0.01, 0.01, 0.01, 0.01],
+    "job_walltime_h": [1.0, 1.5, 0.5, 1.0, 0.5, 0.5],
+    "exp_time_ps": [80.0, 160.0, 41.0, 80.0, 40.0, 41.0],
+    "max_exp_time_ps": [400, 400, 400, 400, 400, 400],
+    "max_candidates": [50, 50, 50, 50, 50, 50],
+    "sigma_low": [0.15, 0.15, 0.15, 0.15, 0.15, 0.15],
+    "sigma_high": [0.7, 0.7, 0.7, 0.7, 0.7, 0.7],
+    "sigma_high_limit": [1.0, 1.0, 1.0, 1.0, 1.0, 1.0],
+    "ignore_first_x_ps": [0.5, 0.5, 0.5, 0.5, 0.5, 0.5],
+    "disturbed_start_value": [0, 0, 0, 0, 0, 0],
+    "disturbed_start_indexes": [[], [], [], [], [], []],
+    "disturbed_candidate_value": [0, 0, 0, 0, 0, 0],
+    "disturbed_candidate_indexes": [[], [], [], [], [], []]
+}
diff --git a/examples/sn2_ch3cl_br/NR/003-labeling/used_input.json b/examples/sn2_ch3cl_br/NR/003-labeling/used_input.json
@@ -0,0 +1,10 @@
+{
+    "user_machine_keyword_label": "cpu_rome",
+    "job_email": "",
+    "labeling_program": "cp2k",
+    "walltime_first_job_h": [0.7780846428571428, 0.8731616666666666, 0.7534175000000001, 0.80905125, 0.7984392499999999, 0.8496004166666666],
+    "walltime_second_job_h": [0.5404636742424243, 0.6125835833333334, 0.5451851666666666, 0.5206186111111113, 0.5305069166666667, 0.5317459375000001],
+    "nb_nodes": [1, 1, 1, 1, 1, 1],
+    "nb_mpi_per_node": [16, 16, 16, 16, 16, 16],
+    "nb_threads_per_mpi": [1, 1, 1, 1, 1, 1]
+}
diff --git a/examples/sn2_ch3cl_br/NR/003-training/used_input.json b/examples/sn2_ch3cl_br/NR/003-training/used_input.json
@@ -0,0 +1,18 @@
+{
+    "user_machine_keyword_train": "v100_myproject1",
+    "user_machine_keyword_freeze": "v100_myproject1",
+    "user_machine_keyword_compress": "v100_myproject1",
+    "job_email": "",
+    "use_initial_datasets": true,
+    "use_extra_datasets": false,
+    "deepmd_model_version": 2.1,
+    "job_walltime_train_h": 5.878333333333333,
+    "mean_s_per_step": 0.052905,
+    "start_lr": 0.001,
+    "stop_lr": 1e-06,
+    "decay_rate": 0.9172759353897796,
+    "decay_steps": 5000,
+    "decay_steps_fixed": false,
+    "numb_steps": 400000,
+    "numb_test": 0
+}
diff --git a/examples/sn2_ch3cl_br/NR/004-exploration/used_input.json b/examples/sn2_ch3cl_br/NR/004-exploration/used_input.json
@@ -0,0 +1,25 @@
+{
+    "user_machine_keyword_exp": "v100_myproject1",
+    "job_email": "",
+    "atomsk_path": "/programs/apps/atomsk/0.13.1/atomsk",
+    "vmd_path": "/prod/vmd/1.9.4a43/bin/vmd_LINUXAMD64",
+    "exploration_type": ["lammps", "lammps", "lammps", "lammps", "lammps", "lammps"],
+    "traj_count": [2, 2, 2, 2, 2, 2],
+    "temperature_K": [300.0, 300.0, 300.0, 300.0, 300.0, 300.0],
+    "timestep_ps": [0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005],
+    "previous_start": [true, true, true, true, true, true],
+    "disturbed_start": [false, false, false, false, false, false],
+    "print_interval_mult": [0.01, 0.01, 0.01, 0.01, 0.01, 0.01],
+    "job_walltime_h": [1.5, 2.5, 0.5, 1.5, 1.5, 0.5],
+    "exp_time_ps": [160.0, 320.0, 41.0, 160.0, 160.0, 41.0],
+    "max_exp_time_ps": [400, 400, 400, 400, 400, 400],
+    "max_candidates": [50, 50, 50, 50, 50, 50],
+    "sigma_low": [0.15, 0.15, 0.15, 0.15, 0.15, 0.15],
+    "sigma_high": [0.7, 0.7, 0.7, 0.7, 0.7, 0.7],
+    "sigma_high_limit": [1.0, 1.0, 1.0, 1.0, 1.0, 1.0],
+    "ignore_first_x_ps": [0.5, 0.5, 0.5, 0.5, 0.5, 0.5],
+    "disturbed_start_value": [0, 0, 0, 0, 0, 0],
+    "disturbed_start_indexes": [[], [], [], [], [], []],
+    "disturbed_candidate_value": [0, 0, 0, 0, 0, 0],
+    "disturbed_candidate_indexes": [[], [], [], [], [], []]
+}
diff --git a/examples/sn2_ch3cl_br/NR/004-labeling/input.json b/examples/sn2_ch3cl_br/NR/004-labeling/input.json
@@ -0,0 +1,4 @@
+{
+    "user_machine_keyword_label": "cpu_myproject1",
+    "nb_mpi_per_node": 10
+}
diff --git a/examples/sn2_ch3cl_br/NR/004-labeling/used_input.json b/examples/sn2_ch3cl_br/NR/004-labeling/used_input.json
@@ -0,0 +1,10 @@
+{
+    "user_machine_keyword_label": "cpu_myproject1",
+    "job_email": "",
+    "labeling_program": "cp2k",
+    "walltime_first_job_h": [0.8494185119047619, 0.8731616666666666, 0.9070224999999998, 0.9075345833333334, 0.8722140000000002, 0.8680127083333333],
+    "walltime_second_job_h": [0.5637818452380952, 0.6125835833333334, 0.5676958333333333, 0.5875071527777778, 0.5637670000000001, 0.5599991666666667],
+    "nb_nodes": [1, 1, 1, 1, 1, 1],
+    "nb_mpi_per_node": [10, 10, 10, 10, 10, 10],
+    "nb_threads_per_mpi": [1, 1, 1, 1, 1, 1]
+}
diff --git a/examples/sn2_ch3cl_br/NR/004-training/used_input.json b/examples/sn2_ch3cl_br/NR/004-training/used_input.json
@@ -0,0 +1,18 @@
+{
+    "user_machine_keyword_train": "v100_myproject1",
+    "user_machine_keyword_freeze": "v100_myproject1",
+    "user_machine_keyword_compress": "v100_myproject1",
+    "job_email": "",
+    "use_initial_datasets": true,
+    "use_extra_datasets": false,
+    "deepmd_model_version": 2.1,
+    "job_walltime_train_h": 7.0,
+    "mean_s_per_step": 0.063,
+    "start_lr": 0.001,
+    "stop_lr": 1e-06,
+    "decay_rate": 0.9172759353897796,
+    "decay_steps": 5000,
+    "decay_steps_fixed": false,
+    "numb_steps": 400000,
+    "numb_test": 0
+}
diff --git a/examples/sn2_ch3cl_br/NR/005-exploration/used_input.json b/examples/sn2_ch3cl_br/NR/005-exploration/used_input.json
@@ -0,0 +1,25 @@
+{
+    "user_machine_keyword_exp": "v100_myproject1",
+    "job_email": "",
+    "atomsk_path": "/programs/apps/atomsk/0.13.1/atomsk",
+    "vmd_path": "/prod/vmd/1.9.4a43/bin/vmd_LINUXAMD64",
+    "exploration_type": ["lammps", "lammps", "lammps", "lammps", "lammps", "lammps"],
+    "traj_count": [2, 2, 2, 2, 2, 2],
+    "temperature_K": [300.0, 300.0, 300.0, 300.0, 300.0, 300.0],
+    "timestep_ps": [0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005],
+    "previous_start": [true, true, true, true, true, true],
+    "disturbed_start": [false, false, false, false, false, false],
+    "print_interval_mult": [0.01, 0.01, 0.01, 0.01, 0.01, 0.01],
+    "job_walltime_h": [3.0, 3.0, 0.5, 3.0, 3.0, 0.5],
+    "exp_time_ps": [400.0, 400.0, 41.0, 400.0, 400.0, 41.0],
+    "max_exp_time_ps": [400, 400, 400, 400, 400, 400],
+    "max_candidates": [50, 50, 50, 50, 50, 50],
+    "sigma_low": [0.15, 0.15, 0.15, 0.15, 0.15, 0.15],
+    "sigma_high": [0.7, 0.7, 0.7, 0.7, 0.7, 0.7],
+    "sigma_high_limit": [1.0, 1.0, 1.0, 1.0, 1.0, 1.0],
+    "ignore_first_x_ps": [0.5, 0.5, 0.5, 0.5, 0.5, 0.5],
+    "disturbed_start_value": [0, 0, 0, 0, 0, 0],
+    "disturbed_start_indexes": [[], [], [], [], [], []],
+    "disturbed_candidate_value": [0, 0, 0, 0, 0, 0],
+    "disturbed_candidate_indexes": [[], [], [], [], [], []]
+}
diff --git a/examples/sn2_ch3cl_br/NR/005-labeling/used_input.json b/examples/sn2_ch3cl_br/NR/005-labeling/used_input.json
@@ -0,0 +1,10 @@
+{
+    "user_machine_keyword_label": "cpu_myproject1",
+    "job_email": "",
+    "labeling_program": "cp2k",
+    "walltime_first_job_h": [0.8494185119047619, 0.9211195833333332, 1.1386053125000002, 0.9075345833333334, 1.1415554166666668, 1.1635191666666667],
+    "walltime_second_job_h": [0.5637818452380952, 0.5955537500000001, 0.7364276041666666, 0.5875071527777778, 0.7275935416666667, 0.7919179166666667],
+    "nb_nodes": [1, 1, 1, 1, 1, 1],
+    "nb_mpi_per_node": [10, 10, 10, 10, 10, 10],
+    "nb_threads_per_mpi": [1, 1, 1, 1, 1, 1]
+}
diff --git a/examples/sn2_ch3cl_br/NR/005-training/used_input.json b/examples/sn2_ch3cl_br/NR/005-training/used_input.json
@@ -0,0 +1,18 @@
+{
+    "user_machine_keyword_train": "v100_myproject1",
+    "user_machine_keyword_freeze": "v100_myproject1",
+    "user_machine_keyword_compress": "v100_myproject1",
+    "job_email": "",
+    "use_initial_datasets": true,
+    "use_extra_datasets": false,
+    "deepmd_model_version": 2.1,
+    "job_walltime_train_h": 8.0,
+    "mean_s_per_step": 0.072,
+    "start_lr": 0.001,
+    "stop_lr": 1e-06,
+    "decay_rate": 0.9172759353897796,
+    "decay_steps": 5000,
+    "decay_steps_fixed": false,
+    "numb_steps": 400000,
+    "numb_test": 0
+}