pacemaker crashes when early stopping and maximum iterations flags are raised at the same time #86

Open
Open
pacemaker crashes when early stopping and maximum iterations flags are raised at the same time#86

Description

@HaithamGaafer
HaithamGaafer
opened on Feb 13, 2025

I have been using the min_relative_train_loss_per_iter and min_relative_test_loss_per_iter in my fittings but during the ladder scheme fitting when the early stopping is triggered at the same time the maximum number of iterations have been reached (I set this to 1000), it crashes the run.

This may happen when min_relative_test_loss_per_iter is set to 5e-5 or 1e-4
Those are the other parameters I used in my fittings,

kappa = 0.08
nrad_max = [15, 7, 3, 2, 1, 1], l_max = [0, 4, 3, 2, 1, 1] => 374 functions
ladder_type = 'power_order'
ladder_step = [20, 0.1]
batch_size = 1000
early_stopping_patience = 200
max_iter = 1000

This is the error message I get from the log file after the 1000th iteration,

 --------------------------------------------TEST STATS--------------------------------------------
Iteration: #1000Loss: Total: 2.6584e-05 (100%) Energy: 1.2040e-05 ( 45%) Force: 1.3858e-05 ( 52%) L1: 4.0020e-07 ( 2%) L2: 2.8561e-07 ( 1%) Number of params./funcs: 585/100 Avg. time: 0.00 mcs/at
-------------------------------------------------------------------------------------------------
Energy/at, meV/at Energy_low/at, meV/at Force, meV/A Force_low, meV/A RMSE: 7.70 3.36 31.63 13.22
MAE: 3.90 2.27 10.31 6.08
MAX_AE: 154.11 28.21 1023.20 208.15
-------------------------------------------------------------------------------------------------
2025/02/11 13:15:36 I - Last relative TEST loss change -4.72e-05/iter (averaged over last 50 step(s))
/cmmc/ptmp/hgaafer/mambaforge/lib/python3.11/site-packages/scipy/optimize/_minimize.py:726: OptimizeWarning: Maximum number of iterations has been exceeded.
res = _minimize_bfgs(fun, x0, args, jac, callback, **options)
2025/02/11 13:15:40 I - EARLY STOPPING: Too small or even positive TEST loss change (best=-9.94e-05 / iter, last=+0.00e+00/iter, threshold = -1.00e-04/iter) within last 200 iterations. Stopping
Current function value: 0.000229
Iterations: 1000
Function evaluations: 1028
Gradient evaluations: 1028
Fitting took 1767.17 seconds
Current function value: 0.000065
Iterations: 1000
Function evaluations: 1023
Gradient evaluations: 1023
Fitting took 1998.61 seconds
Current function value: 0.000044
Iterations: 1000
Function evaluations: 1024
Gradient evaluations: 1024
Fitting took 3360.17 seconds
Current function value: 0.000031
Iterations: 1000
Function evaluations: 1010
Gradient evaluations: 1010
Fitting took 2765.05 seconds
Current function value: 0.000024
Iterations: 1000
Function evaluations: 1013
Gradient evaluations: 1013
Traceback (most recent call last):
File "/cmmc/ptmp/hgaafer/mambaforge/bin/pacemaker", line 401, in <module>
main(sys.argv[1:])
File "/cmmc/ptmp/hgaafer/mambaforge/bin/pacemaker", line 248, in main
general_fit.fit()
File "/cmmc/ptmp/hgaafer/mambaforge/lib/python3.11/site-packages/pyace/generalfit.py", line 481, in fit
self.target_bbasisconfig = self.ladder_fitting(self.initial_bbasisconfig, self.target_bbasisconfig)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/cmmc/ptmp/hgaafer/mambaforge/lib/python3.11/site-packages/pyace/generalfit.py", line 509, in ladder_fitting
current_bbasisconfig = self.cycle_fitting(current_bbasisconfig)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/cmmc/ptmp/hgaafer/mambaforge/lib/python3.11/site-packages/pyace/generalfit.py", line 564, in cycle_fitting
current_bbasisconfig = self.fit_backend.fit(
^^^^^^^^^^^^^^^^^^^^^
File "/cmmc/ptmp/hgaafer/mambaforge/lib/python3.11/site-packages/pyace/fitadapter.py", line 129, in fit
raise e
File "/cmmc/ptmp/hgaafer/mambaforge/lib/python3.11/site-packages/pyace/fitadapter.py", line 96, in fit
fit_res = self.run_tensorpot_fit(bbasisconfig, dataframe, loss_spec, fit_config,
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/cmmc/ptmp/hgaafer/mambaforge/lib/python3.11/site-packages/pyace/fitadapter.py", line 236, in run_tensorpot_fit
self.fitter.fit(dataframe, test_df=test_dataframe, niter=fit_config[FIT_NITER_KW],
File "/cmmc/ptmp/hgaafer/mambaforge/lib/python3.11/site-packages/tensorpotential/fit.py", line 125, in fit
self.process_test_metric()
File "/cmmc/ptmp/hgaafer/mambaforge/lib/python3.11/site-packages/tensorpotential/fit.py", line 318, in process_test_metric
self.test_metric_callback(curr_test_metrics_data)
File "/cmmc/ptmp/hgaafer/mambaforge/lib/python3.11/site-packages/pyace/generalfit.py", line 410, in test_metric_callback
self.detect_early_stopping(mode='test')
File "/cmmc/ptmp/hgaafer/mambaforge/lib/python3.11/site-packages/pyace/generalfit.py", line 465, in detect_early_stopping
raise TestLossChangeTooSmallException(msg)
pyace.generalfit.TestLossChangeTooSmallException: EARLY STOPPING: Too small or even positive TEST loss change (best=-9.94e-05 / iter, last=+0.00e+00/iter, threshold = -1.00e-04/iter) within last 200 iterations. Stopping
Exception: Potential file output_potential.yaml doesn't existsLoading B-basis from 'output_potential.yaml'
Traceback (most recent call last):
File "/cmmc/ptmp/hgaafer/mambaforge/bin/pace_yaml2yace", line 28, in <module>
bbasis = ACEBBasisSet(input_yaml_filename)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
ValueError: Potential file output_potential.yaml doesn't exists

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      Skip to content
      pacemaker crashes when early stopping and maximum iterations flags are raised at the same time #86
      Open
      Open
      pacemaker crashes when early stopping and maximum iterations flags are raised at the same time#86
      Description
      @HaithamGaafer
      HaithamGaafer
      opened on Feb 13, 2025
      I have been using the min_relative_train_loss_per_iter and min_relative_test_loss_per_iter in my fittings but during the ladder scheme fitting when the early stopping is triggered at the same time the maximum number of iterations have been reached (I set this to 1000), it crashes the run.
      This may happen when min_relative_test_loss_per_iter is set to 5e-5 or 1e-4
      
Those are the other parameters I used in my fittings,
      kappa = 0.08
nrad_max = [15, 7, 3, 2, 1, 1], l_max = [0, 4, 3, 2, 1, 1] => 374 functions
ladder_type = 'power_order'
ladder_step = [20, 0.1]
batch_size = 1000
early_stopping_patience = 200
max_iter = 1000

      This is the error message I get from the log file after the 1000th iteration,
       --------------------------------------------TEST STATS--------------------------------------------
Iteration: #1000Loss: Total: 2.6584e-05 (100%) Energy: 1.2040e-05 ( 45%) Force: 1.3858e-05 ( 52%) L1: 4.0020e-07 ( 2%) L2: 2.8561e-07 ( 1%) Number of params./funcs: 585/100 Avg. time: 0.00 mcs/at
-------------------------------------------------------------------------------------------------
Energy/at, meV/at Energy_low/at, meV/at Force, meV/A Force_low, meV/A RMSE: 7.70 3.36 31.63 13.22
MAE: 3.90 2.27 10.31 6.08
MAX_AE: 154.11 28.21 1023.20 208.15
-------------------------------------------------------------------------------------------------
2025/02/11 13:15:36 I - Last relative TEST loss change -4.72e-05/iter (averaged over last 50 step(s))
/cmmc/ptmp/hgaafer/mambaforge/lib/python3.11/site-packages/scipy/optimize/_minimize.py:726: OptimizeWarning: Maximum number of iterations has been exceeded.
res = _minimize_bfgs(fun, x0, args, jac, callback, **options)
2025/02/11 13:15:40 I - EARLY STOPPING: Too small or even positive TEST loss change (best=-9.94e-05 / iter, last=+0.00e+00/iter, threshold = -1.00e-04/iter) within last 200 iterations. Stopping
Current function value: 0.000229
Iterations: 1000
Function evaluations: 1028
Gradient evaluations: 1028
Fitting took 1767.17 seconds
Current function value: 0.000065
Iterations: 1000
Function evaluations: 1023
Gradient evaluations: 1023
Fitting took 1998.61 seconds
Current function value: 0.000044
Iterations: 1000
Function evaluations: 1024
Gradient evaluations: 1024
Fitting took 3360.17 seconds
Current function value: 0.000031
Iterations: 1000
Function evaluations: 1010
Gradient evaluations: 1010
Fitting took 2765.05 seconds
Current function value: 0.000024
Iterations: 1000
Function evaluations: 1013
Gradient evaluations: 1013
Traceback (most recent call last):
File "/cmmc/ptmp/hgaafer/mambaforge/bin/pacemaker", line 401, in <module>
main(sys.argv[1:])
File "/cmmc/ptmp/hgaafer/mambaforge/bin/pacemaker", line 248, in main
general_fit.fit()
File "/cmmc/ptmp/hgaafer/mambaforge/lib/python3.11/site-packages/pyace/generalfit.py", line 481, in fit
self.target_bbasisconfig = self.ladder_fitting(self.initial_bbasisconfig, self.target_bbasisconfig)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/cmmc/ptmp/hgaafer/mambaforge/lib/python3.11/site-packages/pyace/generalfit.py", line 509, in ladder_fitting
current_bbasisconfig = self.cycle_fitting(current_bbasisconfig)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/cmmc/ptmp/hgaafer/mambaforge/lib/python3.11/site-packages/pyace/generalfit.py", line 564, in cycle_fitting
current_bbasisconfig = self.fit_backend.fit(
^^^^^^^^^^^^^^^^^^^^^
File "/cmmc/ptmp/hgaafer/mambaforge/lib/python3.11/site-packages/pyace/fitadapter.py", line 129, in fit
raise e
File "/cmmc/ptmp/hgaafer/mambaforge/lib/python3.11/site-packages/pyace/fitadapter.py", line 96, in fit
fit_res = self.run_tensorpot_fit(bbasisconfig, dataframe, loss_spec, fit_config,
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/cmmc/ptmp/hgaafer/mambaforge/lib/python3.11/site-packages/pyace/fitadapter.py", line 236, in run_tensorpot_fit
self.fitter.fit(dataframe, test_df=test_dataframe, niter=fit_config[FIT_NITER_KW],
File "/cmmc/ptmp/hgaafer/mambaforge/lib/python3.11/site-packages/tensorpotential/fit.py", line 125, in fit
self.process_test_metric()
File "/cmmc/ptmp/hgaafer/mambaforge/lib/python3.11/site-packages/tensorpotential/fit.py", line 318, in process_test_metric
self.test_metric_callback(curr_test_metrics_data)
File "/cmmc/ptmp/hgaafer/mambaforge/lib/python3.11/site-packages/pyace/generalfit.py", line 410, in test_metric_callback
self.detect_early_stopping(mode='test')
File "/cmmc/ptmp/hgaafer/mambaforge/lib/python3.11/site-packages/pyace/generalfit.py", line 465, in detect_early_stopping
raise TestLossChangeTooSmallException(msg)
pyace.generalfit.TestLossChangeTooSmallException: EARLY STOPPING: Too small or even positive TEST loss change (best=-9.94e-05 / iter, last=+0.00e+00/iter, threshold = -1.00e-04/iter) within last 200 iterations. Stopping
Exception: Potential file output_potential.yaml doesn't existsLoading B-basis from 'output_potential.yaml'
Traceback (most recent call last):
File "/cmmc/ptmp/hgaafer/mambaforge/bin/pace_yaml2yace", line 28, in <module>
bbasis = ACEBBasisSet(input_yaml_filename)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
ValueError: Potential file output_potential.yaml doesn't exists

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          Skip to content
          pacemaker crashes when early stopping and maximum iterations flags are raised at the same time #86
          Open
          Open
          pacemaker crashes when early stopping and maximum iterations flags are raised at the same time#86
          Description
          @HaithamGaafer
          HaithamGaafer
          opened on Feb 13, 2025
          I have been using the min_relative_train_loss_per_iter and min_relative_test_loss_per_iter in my fittings but during the ladder scheme fitting when the early stopping is triggered at the same time the maximum number of iterations have been reached (I set this to 1000), it crashes the run.
          This may happen when min_relative_test_loss_per_iter is set to 5e-5 or 1e-4
          
Those are the other parameters I used in my fittings,
          kappa = 0.08
nrad_max = [15, 7, 3, 2, 1, 1], l_max = [0, 4, 3, 2, 1, 1] => 374 functions
ladder_type = 'power_order'
ladder_step = [20, 0.1]
batch_size = 1000
early_stopping_patience = 200
max_iter = 1000

          This is the error message I get from the log file after the 1000th iteration,
           --------------------------------------------TEST STATS--------------------------------------------
Iteration: #1000Loss: Total: 2.6584e-05 (100%) Energy: 1.2040e-05 ( 45%) Force: 1.3858e-05 ( 52%) L1: 4.0020e-07 ( 2%) L2: 2.8561e-07 ( 1%) Number of params./funcs: 585/100 Avg. time: 0.00 mcs/at
-------------------------------------------------------------------------------------------------
Energy/at, meV/at Energy_low/at, meV/at Force, meV/A Force_low, meV/A RMSE: 7.70 3.36 31.63 13.22
MAE: 3.90 2.27 10.31 6.08
MAX_AE: 154.11 28.21 1023.20 208.15
-------------------------------------------------------------------------------------------------
2025/02/11 13:15:36 I - Last relative TEST loss change -4.72e-05/iter (averaged over last 50 step(s))
/cmmc/ptmp/hgaafer/mambaforge/lib/python3.11/site-packages/scipy/optimize/_minimize.py:726: OptimizeWarning: Maximum number of iterations has been exceeded.
res = _minimize_bfgs(fun, x0, args, jac, callback, **options)
2025/02/11 13:15:40 I - EARLY STOPPING: Too small or even positive TEST loss change (best=-9.94e-05 / iter, last=+0.00e+00/iter, threshold = -1.00e-04/iter) within last 200 iterations. Stopping
Current function value: 0.000229
Iterations: 1000
Function evaluations: 1028
Gradient evaluations: 1028
Fitting took 1767.17 seconds
Current function value: 0.000065
Iterations: 1000
Function evaluations: 1023
Gradient evaluations: 1023
Fitting took 1998.61 seconds
Current function value: 0.000044
Iterations: 1000
Function evaluations: 1024
Gradient evaluations: 1024
Fitting took 3360.17 seconds
Current function value: 0.000031
Iterations: 1000
Function evaluations: 1010
Gradient evaluations: 1010
Fitting took 2765.05 seconds
Current function value: 0.000024
Iterations: 1000
Function evaluations: 1013
Gradient evaluations: 1013
Traceback (most recent call last):
File "/cmmc/ptmp/hgaafer/mambaforge/bin/pacemaker", line 401, in <module>
main(sys.argv[1:])
File "/cmmc/ptmp/hgaafer/mambaforge/bin/pacemaker", line 248, in main
general_fit.fit()
File "/cmmc/ptmp/hgaafer/mambaforge/lib/python3.11/site-packages/pyace/generalfit.py", line 481, in fit
self.target_bbasisconfig = self.ladder_fitting(self.initial_bbasisconfig, self.target_bbasisconfig)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/cmmc/ptmp/hgaafer/mambaforge/lib/python3.11/site-packages/pyace/generalfit.py", line 509, in ladder_fitting
current_bbasisconfig = self.cycle_fitting(current_bbasisconfig)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/cmmc/ptmp/hgaafer/mambaforge/lib/python3.11/site-packages/pyace/generalfit.py", line 564, in cycle_fitting
current_bbasisconfig = self.fit_backend.fit(
^^^^^^^^^^^^^^^^^^^^^
File "/cmmc/ptmp/hgaafer/mambaforge/lib/python3.11/site-packages/pyace/fitadapter.py", line 129, in fit
raise e
File "/cmmc/ptmp/hgaafer/mambaforge/lib/python3.11/site-packages/pyace/fitadapter.py", line 96, in fit
fit_res = self.run_tensorpot_fit(bbasisconfig, dataframe, loss_spec, fit_config,
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/cmmc/ptmp/hgaafer/mambaforge/lib/python3.11/site-packages/pyace/fitadapter.py", line 236, in run_tensorpot_fit
self.fitter.fit(dataframe, test_df=test_dataframe, niter=fit_config[FIT_NITER_KW],
File "/cmmc/ptmp/hgaafer/mambaforge/lib/python3.11/site-packages/tensorpotential/fit.py", line 125, in fit
self.process_test_metric()
File "/cmmc/ptmp/hgaafer/mambaforge/lib/python3.11/site-packages/tensorpotential/fit.py", line 318, in process_test_metric
self.test_metric_callback(curr_test_metrics_data)
File "/cmmc/ptmp/hgaafer/mambaforge/lib/python3.11/site-packages/pyace/generalfit.py", line 410, in test_metric_callback
self.detect_early_stopping(mode='test')
File "/cmmc/ptmp/hgaafer/mambaforge/lib/python3.11/site-packages/pyace/generalfit.py", line 465, in detect_early_stopping
raise TestLossChangeTooSmallException(msg)
pyace.generalfit.TestLossChangeTooSmallException: EARLY STOPPING: Too small or even positive TEST loss change (best=-9.94e-05 / iter, last=+0.00e+00/iter, threshold = -1.00e-04/iter) within last 200 iterations. Stopping
Exception: Potential file output_potential.yaml doesn't existsLoading B-basis from 'output_potential.yaml'
Traceback (most recent call last):
File "/cmmc/ptmp/hgaafer/mambaforge/bin/pace_yaml2yace", line 28, in <module>
bbasis = ACEBBasisSet(input_yaml_filename)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
ValueError: Potential file output_potential.yaml doesn't exists

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              Skip to content
              pacemaker crashes when early stopping and maximum iterations flags are raised at the same time #86
              Open
              Open
              pacemaker crashes when early stopping and maximum iterations flags are raised at the same time#86
              Description
              @HaithamGaafer
              HaithamGaafer
              opened on Feb 13, 2025
              I have been using the min_relative_train_loss_per_iter and min_relative_test_loss_per_iter in my fittings but during the ladder scheme fitting when the early stopping is triggered at the same time the maximum number of iterations have been reached (I set this to 1000), it crashes the run.
              This may happen when min_relative_test_loss_per_iter is set to 5e-5 or 1e-4
              
Those are the other parameters I used in my fittings,
              kappa = 0.08
nrad_max = [15, 7, 3, 2, 1, 1], l_max = [0, 4, 3, 2, 1, 1] => 374 functions
ladder_type = 'power_order'
ladder_step = [20, 0.1]
batch_size = 1000
early_stopping_patience = 200
max_iter = 1000

              This is the error message I get from the log file after the 1000th iteration,
               --------------------------------------------TEST STATS--------------------------------------------
Iteration: #1000Loss: Total: 2.6584e-05 (100%) Energy: 1.2040e-05 ( 45%) Force: 1.3858e-05 ( 52%) L1: 4.0020e-07 ( 2%) L2: 2.8561e-07 ( 1%) Number of params./funcs: 585/100 Avg. time: 0.00 mcs/at
-------------------------------------------------------------------------------------------------
Energy/at, meV/at Energy_low/at, meV/at Force, meV/A Force_low, meV/A RMSE: 7.70 3.36 31.63 13.22
MAE: 3.90 2.27 10.31 6.08
MAX_AE: 154.11 28.21 1023.20 208.15
-------------------------------------------------------------------------------------------------
2025/02/11 13:15:36 I - Last relative TEST loss change -4.72e-05/iter (averaged over last 50 step(s))
/cmmc/ptmp/hgaafer/mambaforge/lib/python3.11/site-packages/scipy/optimize/_minimize.py:726: OptimizeWarning: Maximum number of iterations has been exceeded.
res = _minimize_bfgs(fun, x0, args, jac, callback, **options)
2025/02/11 13:15:40 I - EARLY STOPPING: Too small or even positive TEST loss change (best=-9.94e-05 / iter, last=+0.00e+00/iter, threshold = -1.00e-04/iter) within last 200 iterations. Stopping
Current function value: 0.000229
Iterations: 1000
Function evaluations: 1028
Gradient evaluations: 1028
Fitting took 1767.17 seconds
Current function value: 0.000065
Iterations: 1000
Function evaluations: 1023
Gradient evaluations: 1023
Fitting took 1998.61 seconds
Current function value: 0.000044
Iterations: 1000
Function evaluations: 1024
Gradient evaluations: 1024
Fitting took 3360.17 seconds
Current function value: 0.000031
Iterations: 1000
Function evaluations: 1010
Gradient evaluations: 1010
Fitting took 2765.05 seconds
Current function value: 0.000024
Iterations: 1000
Function evaluations: 1013
Gradient evaluations: 1013
Traceback (most recent call last):
File "/cmmc/ptmp/hgaafer/mambaforge/bin/pacemaker", line 401, in <module>
main(sys.argv[1:])
File "/cmmc/ptmp/hgaafer/mambaforge/bin/pacemaker", line 248, in main
general_fit.fit()
File "/cmmc/ptmp/hgaafer/mambaforge/lib/python3.11/site-packages/pyace/generalfit.py", line 481, in fit
self.target_bbasisconfig = self.ladder_fitting(self.initial_bbasisconfig, self.target_bbasisconfig)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/cmmc/ptmp/hgaafer/mambaforge/lib/python3.11/site-packages/pyace/generalfit.py", line 509, in ladder_fitting
current_bbasisconfig = self.cycle_fitting(current_bbasisconfig)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/cmmc/ptmp/hgaafer/mambaforge/lib/python3.11/site-packages/pyace/generalfit.py", line 564, in cycle_fitting
current_bbasisconfig = self.fit_backend.fit(
^^^^^^^^^^^^^^^^^^^^^
File "/cmmc/ptmp/hgaafer/mambaforge/lib/python3.11/site-packages/pyace/fitadapter.py", line 129, in fit
raise e
File "/cmmc/ptmp/hgaafer/mambaforge/lib/python3.11/site-packages/pyace/fitadapter.py", line 96, in fit
fit_res = self.run_tensorpot_fit(bbasisconfig, dataframe, loss_spec, fit_config,
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/cmmc/ptmp/hgaafer/mambaforge/lib/python3.11/site-packages/pyace/fitadapter.py", line 236, in run_tensorpot_fit
self.fitter.fit(dataframe, test_df=test_dataframe, niter=fit_config[FIT_NITER_KW],
File "/cmmc/ptmp/hgaafer/mambaforge/lib/python3.11/site-packages/tensorpotential/fit.py", line 125, in fit
self.process_test_metric()
File "/cmmc/ptmp/hgaafer/mambaforge/lib/python3.11/site-packages/tensorpotential/fit.py", line 318, in process_test_metric
self.test_metric_callback(curr_test_metrics_data)
File "/cmmc/ptmp/hgaafer/mambaforge/lib/python3.11/site-packages/pyace/generalfit.py", line 410, in test_metric_callback
self.detect_early_stopping(mode='test')
File "/cmmc/ptmp/hgaafer/mambaforge/lib/python3.11/site-packages/pyace/generalfit.py", line 465, in detect_early_stopping
raise TestLossChangeTooSmallException(msg)
pyace.generalfit.TestLossChangeTooSmallException: EARLY STOPPING: Too small or even positive TEST loss change (best=-9.94e-05 / iter, last=+0.00e+00/iter, threshold = -1.00e-04/iter) within last 200 iterations. Stopping
Exception: Potential file output_potential.yaml doesn't existsLoading B-basis from 'output_potential.yaml'
Traceback (most recent call last):
File "/cmmc/ptmp/hgaafer/mambaforge/bin/pace_yaml2yace", line 28, in <module>
bbasis = ACEBBasisSet(input_yaml_filename)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
ValueError: Potential file output_potential.yaml doesn't exists

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                  Skip to content
                  pacemaker crashes when early stopping and maximum iterations flags are raised at the same time #86
                  Open
                  Open
                  pacemaker crashes when early stopping and maximum iterations flags are raised at the same time#86
                  Description
                  @HaithamGaafer
                  HaithamGaafer
                  opened on Feb 13, 2025
                  I have been using the min_relative_train_loss_per_iter and min_relative_test_loss_per_iter in my fittings but during the ladder scheme fitting when the early stopping is triggered at the same time the maximum number of iterations have been reached (I set this to 1000), it crashes the run.
                  This may happen when min_relative_test_loss_per_iter is set to 5e-5 or 1e-4
                  
Those are the other parameters I used in my fittings,
                  kappa = 0.08
nrad_max = [15, 7, 3, 2, 1, 1], l_max = [0, 4, 3, 2, 1, 1] => 374 functions
ladder_type = 'power_order'
ladder_step = [20, 0.1]
batch_size = 1000
early_stopping_patience = 200
max_iter = 1000

                  This is the error message I get from the log file after the 1000th iteration,
                   --------------------------------------------TEST STATS--------------------------------------------
Iteration: #1000Loss: Total: 2.6584e-05 (100%) Energy: 1.2040e-05 ( 45%) Force: 1.3858e-05 ( 52%) L1: 4.0020e-07 ( 2%) L2: 2.8561e-07 ( 1%) Number of params./funcs: 585/100 Avg. time: 0.00 mcs/at
-------------------------------------------------------------------------------------------------
Energy/at, meV/at Energy_low/at, meV/at Force, meV/A Force_low, meV/A RMSE: 7.70 3.36 31.63 13.22
MAE: 3.90 2.27 10.31 6.08
MAX_AE: 154.11 28.21 1023.20 208.15
-------------------------------------------------------------------------------------------------
2025/02/11 13:15:36 I - Last relative TEST loss change -4.72e-05/iter (averaged over last 50 step(s))
/cmmc/ptmp/hgaafer/mambaforge/lib/python3.11/site-packages/scipy/optimize/_minimize.py:726: OptimizeWarning: Maximum number of iterations has been exceeded.
res = _minimize_bfgs(fun, x0, args, jac, callback, **options)
2025/02/11 13:15:40 I - EARLY STOPPING: Too small or even positive TEST loss change (best=-9.94e-05 / iter, last=+0.00e+00/iter, threshold = -1.00e-04/iter) within last 200 iterations. Stopping
Current function value: 0.000229
Iterations: 1000
Function evaluations: 1028
Gradient evaluations: 1028
Fitting took 1767.17 seconds
Current function value: 0.000065
Iterations: 1000
Function evaluations: 1023
Gradient evaluations: 1023
Fitting took 1998.61 seconds
Current function value: 0.000044
Iterations: 1000
Function evaluations: 1024
Gradient evaluations: 1024
Fitting took 3360.17 seconds
Current function value: 0.000031
Iterations: 1000
Function evaluations: 1010
Gradient evaluations: 1010
Fitting took 2765.05 seconds
Current function value: 0.000024
Iterations: 1000
Function evaluations: 1013
Gradient evaluations: 1013
Traceback (most recent call last):
File "/cmmc/ptmp/hgaafer/mambaforge/bin/pacemaker", line 401, in <module>
main(sys.argv[1:])
File "/cmmc/ptmp/hgaafer/mambaforge/bin/pacemaker", line 248, in main
general_fit.fit()
File "/cmmc/ptmp/hgaafer/mambaforge/lib/python3.11/site-packages/pyace/generalfit.py", line 481, in fit
self.target_bbasisconfig = self.ladder_fitting(self.initial_bbasisconfig, self.target_bbasisconfig)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/cmmc/ptmp/hgaafer/mambaforge/lib/python3.11/site-packages/pyace/generalfit.py", line 509, in ladder_fitting
current_bbasisconfig = self.cycle_fitting(current_bbasisconfig)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/cmmc/ptmp/hgaafer/mambaforge/lib/python3.11/site-packages/pyace/generalfit.py", line 564, in cycle_fitting
current_bbasisconfig = self.fit_backend.fit(
^^^^^^^^^^^^^^^^^^^^^
File "/cmmc/ptmp/hgaafer/mambaforge/lib/python3.11/site-packages/pyace/fitadapter.py", line 129, in fit
raise e
File "/cmmc/ptmp/hgaafer/mambaforge/lib/python3.11/site-packages/pyace/fitadapter.py", line 96, in fit
fit_res = self.run_tensorpot_fit(bbasisconfig, dataframe, loss_spec, fit_config,
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/cmmc/ptmp/hgaafer/mambaforge/lib/python3.11/site-packages/pyace/fitadapter.py", line 236, in run_tensorpot_fit
self.fitter.fit(dataframe, test_df=test_dataframe, niter=fit_config[FIT_NITER_KW],
File "/cmmc/ptmp/hgaafer/mambaforge/lib/python3.11/site-packages/tensorpotential/fit.py", line 125, in fit
self.process_test_metric()
File "/cmmc/ptmp/hgaafer/mambaforge/lib/python3.11/site-packages/tensorpotential/fit.py", line 318, in process_test_metric
self.test_metric_callback(curr_test_metrics_data)
File "/cmmc/ptmp/hgaafer/mambaforge/lib/python3.11/site-packages/pyace/generalfit.py", line 410, in test_metric_callback
self.detect_early_stopping(mode='test')
File "/cmmc/ptmp/hgaafer/mambaforge/lib/python3.11/site-packages/pyace/generalfit.py", line 465, in detect_early_stopping
raise TestLossChangeTooSmallException(msg)
pyace.generalfit.TestLossChangeTooSmallException: EARLY STOPPING: Too small or even positive TEST loss change (best=-9.94e-05 / iter, last=+0.00e+00/iter, threshold = -1.00e-04/iter) within last 200 iterations. Stopping
Exception: Potential file output_potential.yaml doesn't existsLoading B-basis from 'output_potential.yaml'
Traceback (most recent call last):
File "/cmmc/ptmp/hgaafer/mambaforge/bin/pace_yaml2yace", line 28, in <module>
bbasis = ACEBBasisSet(input_yaml_filename)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
ValueError: Potential file output_potential.yaml doesn't exists

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                      Skip to content
                      pacemaker crashes when early stopping and maximum iterations flags are raised at the same time #86
                      Open
                      Open
                      pacemaker crashes when early stopping and maximum iterations flags are raised at the same time#86
                      Description
                      @HaithamGaafer
                      HaithamGaafer
                      opened on Feb 13, 2025
                      I have been using the min_relative_train_loss_per_iter and min_relative_test_loss_per_iter in my fittings but during the ladder scheme fitting when the early stopping is triggered at the same time the maximum number of iterations have been reached (I set this to 1000), it crashes the run.
                      This may happen when min_relative_test_loss_per_iter is set to 5e-5 or 1e-4
                      
Those are the other parameters I used in my fittings,
                      kappa = 0.08
nrad_max = [15, 7, 3, 2, 1, 1], l_max = [0, 4, 3, 2, 1, 1] => 374 functions
ladder_type = 'power_order'
ladder_step = [20, 0.1]
batch_size = 1000
early_stopping_patience = 200
max_iter = 1000

                      This is the error message I get from the log file after the 1000th iteration,
                       --------------------------------------------TEST STATS--------------------------------------------
Iteration: #1000Loss: Total: 2.6584e-05 (100%) Energy: 1.2040e-05 ( 45%) Force: 1.3858e-05 ( 52%) L1: 4.0020e-07 ( 2%) L2: 2.8561e-07 ( 1%) Number of params./funcs: 585/100 Avg. time: 0.00 mcs/at
-------------------------------------------------------------------------------------------------
Energy/at, meV/at Energy_low/at, meV/at Force, meV/A Force_low, meV/A RMSE: 7.70 3.36 31.63 13.22
MAE: 3.90 2.27 10.31 6.08
MAX_AE: 154.11 28.21 1023.20 208.15
-------------------------------------------------------------------------------------------------
2025/02/11 13:15:36 I - Last relative TEST loss change -4.72e-05/iter (averaged over last 50 step(s))
/cmmc/ptmp/hgaafer/mambaforge/lib/python3.11/site-packages/scipy/optimize/_minimize.py:726: OptimizeWarning: Maximum number of iterations has been exceeded.
res = _minimize_bfgs(fun, x0, args, jac, callback, **options)
2025/02/11 13:15:40 I - EARLY STOPPING: Too small or even positive TEST loss change (best=-9.94e-05 / iter, last=+0.00e+00/iter, threshold = -1.00e-04/iter) within last 200 iterations. Stopping
Current function value: 0.000229
Iterations: 1000
Function evaluations: 1028
Gradient evaluations: 1028
Fitting took 1767.17 seconds
Current function value: 0.000065
Iterations: 1000
Function evaluations: 1023
Gradient evaluations: 1023
Fitting took 1998.61 seconds
Current function value: 0.000044
Iterations: 1000
Function evaluations: 1024
Gradient evaluations: 1024
Fitting took 3360.17 seconds
Current function value: 0.000031
Iterations: 1000
Function evaluations: 1010
Gradient evaluations: 1010
Fitting took 2765.05 seconds
Current function value: 0.000024
Iterations: 1000
Function evaluations: 1013
Gradient evaluations: 1013
Traceback (most recent call last):
File "/cmmc/ptmp/hgaafer/mambaforge/bin/pacemaker", line 401, in <module>
main(sys.argv[1:])
File "/cmmc/ptmp/hgaafer/mambaforge/bin/pacemaker", line 248, in main
general_fit.fit()
File "/cmmc/ptmp/hgaafer/mambaforge/lib/python3.11/site-packages/pyace/generalfit.py", line 481, in fit
self.target_bbasisconfig = self.ladder_fitting(self.initial_bbasisconfig, self.target_bbasisconfig)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/cmmc/ptmp/hgaafer/mambaforge/lib/python3.11/site-packages/pyace/generalfit.py", line 509, in ladder_fitting
current_bbasisconfig = self.cycle_fitting(current_bbasisconfig)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/cmmc/ptmp/hgaafer/mambaforge/lib/python3.11/site-packages/pyace/generalfit.py", line 564, in cycle_fitting
current_bbasisconfig = self.fit_backend.fit(
^^^^^^^^^^^^^^^^^^^^^
File "/cmmc/ptmp/hgaafer/mambaforge/lib/python3.11/site-packages/pyace/fitadapter.py", line 129, in fit
raise e
File "/cmmc/ptmp/hgaafer/mambaforge/lib/python3.11/site-packages/pyace/fitadapter.py", line 96, in fit
fit_res = self.run_tensorpot_fit(bbasisconfig, dataframe, loss_spec, fit_config,
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/cmmc/ptmp/hgaafer/mambaforge/lib/python3.11/site-packages/pyace/fitadapter.py", line 236, in run_tensorpot_fit
self.fitter.fit(dataframe, test_df=test_dataframe, niter=fit_config[FIT_NITER_KW],
File "/cmmc/ptmp/hgaafer/mambaforge/lib/python3.11/site-packages/tensorpotential/fit.py", line 125, in fit
self.process_test_metric()
File "/cmmc/ptmp/hgaafer/mambaforge/lib/python3.11/site-packages/tensorpotential/fit.py", line 318, in process_test_metric
self.test_metric_callback(curr_test_metrics_data)
File "/cmmc/ptmp/hgaafer/mambaforge/lib/python3.11/site-packages/pyace/generalfit.py", line 410, in test_metric_callback
self.detect_early_stopping(mode='test')
File "/cmmc/ptmp/hgaafer/mambaforge/lib/python3.11/site-packages/pyace/generalfit.py", line 465, in detect_early_stopping
raise TestLossChangeTooSmallException(msg)
pyace.generalfit.TestLossChangeTooSmallException: EARLY STOPPING: Too small or even positive TEST loss change (best=-9.94e-05 / iter, last=+0.00e+00/iter, threshold = -1.00e-04/iter) within last 200 iterations. Stopping
Exception: Potential file output_potential.yaml doesn't existsLoading B-basis from 'output_potential.yaml'
Traceback (most recent call last):
File "/cmmc/ptmp/hgaafer/mambaforge/bin/pace_yaml2yace", line 28, in <module>
bbasis = ACEBBasisSet(input_yaml_filename)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
ValueError: Potential file output_potential.yaml doesn't exists

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                          Skip to content
                          pacemaker crashes when early stopping and maximum iterations flags are raised at the same time #86
                          Open
                          Open
                          pacemaker crashes when early stopping and maximum iterations flags are raised at the same time#86
                          Description
                          @HaithamGaafer
                          HaithamGaafer
                          opened on Feb 13, 2025
                          I have been using the min_relative_train_loss_per_iter and min_relative_test_loss_per_iter in my fittings but during the ladder scheme fitting when the early stopping is triggered at the same time the maximum number of iterations have been reached (I set this to 1000), it crashes the run.
                          This may happen when min_relative_test_loss_per_iter is set to 5e-5 or 1e-4
                          
Those are the other parameters I used in my fittings,
                          kappa = 0.08
nrad_max = [15, 7, 3, 2, 1, 1], l_max = [0, 4, 3, 2, 1, 1] => 374 functions
ladder_type = 'power_order'
ladder_step = [20, 0.1]
batch_size = 1000
early_stopping_patience = 200
max_iter = 1000

                          This is the error message I get from the log file after the 1000th iteration,
                           --------------------------------------------TEST STATS--------------------------------------------
Iteration: #1000Loss: Total: 2.6584e-05 (100%) Energy: 1.2040e-05 ( 45%) Force: 1.3858e-05 ( 52%) L1: 4.0020e-07 ( 2%) L2: 2.8561e-07 ( 1%) Number of params./funcs: 585/100 Avg. time: 0.00 mcs/at
-------------------------------------------------------------------------------------------------
Energy/at, meV/at Energy_low/at, meV/at Force, meV/A Force_low, meV/A RMSE: 7.70 3.36 31.63 13.22
MAE: 3.90 2.27 10.31 6.08
MAX_AE: 154.11 28.21 1023.20 208.15
-------------------------------------------------------------------------------------------------
2025/02/11 13:15:36 I - Last relative TEST loss change -4.72e-05/iter (averaged over last 50 step(s))
/cmmc/ptmp/hgaafer/mambaforge/lib/python3.11/site-packages/scipy/optimize/_minimize.py:726: OptimizeWarning: Maximum number of iterations has been exceeded.
res = _minimize_bfgs(fun, x0, args, jac, callback, **options)
2025/02/11 13:15:40 I - EARLY STOPPING: Too small or even positive TEST loss change (best=-9.94e-05 / iter, last=+0.00e+00/iter, threshold = -1.00e-04/iter) within last 200 iterations. Stopping
Current function value: 0.000229
Iterations: 1000
Function evaluations: 1028
Gradient evaluations: 1028
Fitting took 1767.17 seconds
Current function value: 0.000065
Iterations: 1000
Function evaluations: 1023
Gradient evaluations: 1023
Fitting took 1998.61 seconds
Current function value: 0.000044
Iterations: 1000
Function evaluations: 1024
Gradient evaluations: 1024
Fitting took 3360.17 seconds
Current function value: 0.000031
Iterations: 1000
Function evaluations: 1010
Gradient evaluations: 1010
Fitting took 2765.05 seconds
Current function value: 0.000024
Iterations: 1000
Function evaluations: 1013
Gradient evaluations: 1013
Traceback (most recent call last):
File "/cmmc/ptmp/hgaafer/mambaforge/bin/pacemaker", line 401, in <module>
main(sys.argv[1:])
File "/cmmc/ptmp/hgaafer/mambaforge/bin/pacemaker", line 248, in main
general_fit.fit()
File "/cmmc/ptmp/hgaafer/mambaforge/lib/python3.11/site-packages/pyace/generalfit.py", line 481, in fit
self.target_bbasisconfig = self.ladder_fitting(self.initial_bbasisconfig, self.target_bbasisconfig)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/cmmc/ptmp/hgaafer/mambaforge/lib/python3.11/site-packages/pyace/generalfit.py", line 509, in ladder_fitting
current_bbasisconfig = self.cycle_fitting(current_bbasisconfig)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/cmmc/ptmp/hgaafer/mambaforge/lib/python3.11/site-packages/pyace/generalfit.py", line 564, in cycle_fitting
current_bbasisconfig = self.fit_backend.fit(
^^^^^^^^^^^^^^^^^^^^^
File "/cmmc/ptmp/hgaafer/mambaforge/lib/python3.11/site-packages/pyace/fitadapter.py", line 129, in fit
raise e
File "/cmmc/ptmp/hgaafer/mambaforge/lib/python3.11/site-packages/pyace/fitadapter.py", line 96, in fit
fit_res = self.run_tensorpot_fit(bbasisconfig, dataframe, loss_spec, fit_config,
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/cmmc/ptmp/hgaafer/mambaforge/lib/python3.11/site-packages/pyace/fitadapter.py", line 236, in run_tensorpot_fit
self.fitter.fit(dataframe, test_df=test_dataframe, niter=fit_config[FIT_NITER_KW],
File "/cmmc/ptmp/hgaafer/mambaforge/lib/python3.11/site-packages/tensorpotential/fit.py", line 125, in fit
self.process_test_metric()
File "/cmmc/ptmp/hgaafer/mambaforge/lib/python3.11/site-packages/tensorpotential/fit.py", line 318, in process_test_metric
self.test_metric_callback(curr_test_metrics_data)
File "/cmmc/ptmp/hgaafer/mambaforge/lib/python3.11/site-packages/pyace/generalfit.py", line 410, in test_metric_callback
self.detect_early_stopping(mode='test')
File "/cmmc/ptmp/hgaafer/mambaforge/lib/python3.11/site-packages/pyace/generalfit.py", line 465, in detect_early_stopping
raise TestLossChangeTooSmallException(msg)
pyace.generalfit.TestLossChangeTooSmallException: EARLY STOPPING: Too small or even positive TEST loss change (best=-9.94e-05 / iter, last=+0.00e+00/iter, threshold = -1.00e-04/iter) within last 200 iterations. Stopping
Exception: Potential file output_potential.yaml doesn't existsLoading B-basis from 'output_potential.yaml'
Traceback (most recent call last):
File "/cmmc/ptmp/hgaafer/mambaforge/bin/pace_yaml2yace", line 28, in <module>
bbasis = ACEBBasisSet(input_yaml_filename)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
ValueError: Potential file output_potential.yaml doesn't exists

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, 'i');
if (__m === '*' || __re.test(location.href)) {
injectUserscript("// Universal Dark Mode - works on any site\n(function() {\n var enabled = true;\n \n function applyDarkMode() {\n if (!enabled) return;\n \n // Create style element if it doesn't exist\n var style = document.getElementById('universal-dark-mode-style');\n if (!style) {\n style = document.createElement('style');\n style.id = 'universal-dark-mode-style';\n document.head.appendChild(style);\n }\n \n // Dark mode CSS - inverts colors but preserves images/video\n style.textContent = '\n /* Invert everything except media */\n html {\n filter: invert(1) hue-rotate(180deg) !important;\n background: #1a1a2e !important;\n }\n \n /* Restore images, videos, iframes, canvas */\n img, video, iframe, canvas, svg, picture, [style*=\"background-image\"] {\n filter: invert(1) hue-rotate(180deg) !important;\n }\n \n /* Preserve specific elements that should not be inverted */\n .no-dark-mode, .no-dark-mode *,\n [data-theme=\"light\"], [data-theme=\"light\"],\n .ace_editor, .ace_editor *,\n .CodeMirror, .CodeMirror *,\n .monaco-editor, .monaco-editor *,\n .markdown-body pre, .markdown-body pre *,\n .highlight, .highlight *,\n pre code, pre code * {\n filter: none !important;\n }\n \n /* Fix common UI elements */\n .modal, .popup, .dropdown-menu, .tooltip, .popover {\n filter: invert(1) hue-rotate(180deg) !important;\n background: #2d2d44 !important;\n border-color: #444 !important;\n }\n \n /* Scrollbars */\n ::-webkit-scrollbar { background: #1a1a2e !important; }\n ::-webkit-scrollbar-thumb { background: #444 !important; }\n ::-webkit-scrollbar-thumb:hover { background: #555 !important; }\n \n /* Selection */\n ::selection { background: #4ecdc4 !important; color: #1a1a2e !important; }\n ::-moz-selection { background: #4ecdc4 !important; color: #1a1a2e !important; }\n ';\n }\n \n function removeDarkMode() {\n var style = document.getElementById('universal-dark-mode-style');\n if (style) style.remove();\n }\n \n // Toggle with Alt+Shift+D\n document.addEventListener('keydown', function(e) {\n if (e.altKey && e.shiftKey && e.key === 'D') {\n e.preventDefault();\n enabled = !enabled;\n if (enabled) {\n applyDarkMode();\n console.log('[Universal Dark Mode] Enabled');\n } else {\n removeDarkMode();\n console.log('[Universal Dark Mode] Disabled');\n }\n }\n });\n \n // Apply on load\n applyDarkMode();\n \n // Re-apply on dynamic content\n var observer = new MutationObserver(function(mutations) {\n if (enabled && !document.getElementById('universal-dark-mode-style')) {\n applyDarkMode();\n }\n });\n observer.observe(document.head, { childList: true });\n \n console.log('[Universal Dark Mode] Loaded - Press Alt+Shift+D to toggle');\n})();", "Universal Dark Mode");
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                              pacemaker crashes when early stopping and maximum iterations flags are raised at the same time #86
                              Open
                              Open
                              pacemaker crashes when early stopping and maximum iterations flags are raised at the same time#86
                              Description
                              @HaithamGaafer
                              HaithamGaafer
                              opened on Feb 13, 2025
                              I have been using the min_relative_train_loss_per_iter and min_relative_test_loss_per_iter in my fittings but during the ladder scheme fitting when the early stopping is triggered at the same time the maximum number of iterations have been reached (I set this to 1000), it crashes the run.
                              This may happen when min_relative_test_loss_per_iter is set to 5e-5 or 1e-4
                              
Those are the other parameters I used in my fittings,
                              kappa = 0.08
nrad_max = [15, 7, 3, 2, 1, 1], l_max = [0, 4, 3, 2, 1, 1] => 374 functions
ladder_type = 'power_order'
ladder_step = [20, 0.1]
batch_size = 1000
early_stopping_patience = 200
max_iter = 1000

                              This is the error message I get from the log file after the 1000th iteration,
                               --------------------------------------------TEST STATS--------------------------------------------
Iteration: #1000Loss: Total: 2.6584e-05 (100%) Energy: 1.2040e-05 ( 45%) Force: 1.3858e-05 ( 52%) L1: 4.0020e-07 ( 2%) L2: 2.8561e-07 ( 1%) Number of params./funcs: 585/100 Avg. time: 0.00 mcs/at
-------------------------------------------------------------------------------------------------
Energy/at, meV/at Energy_low/at, meV/at Force, meV/A Force_low, meV/A RMSE: 7.70 3.36 31.63 13.22
MAE: 3.90 2.27 10.31 6.08
MAX_AE: 154.11 28.21 1023.20 208.15
-------------------------------------------------------------------------------------------------
2025/02/11 13:15:36 I - Last relative TEST loss change -4.72e-05/iter (averaged over last 50 step(s))
/cmmc/ptmp/hgaafer/mambaforge/lib/python3.11/site-packages/scipy/optimize/_minimize.py:726: OptimizeWarning: Maximum number of iterations has been exceeded.
res = _minimize_bfgs(fun, x0, args, jac, callback, **options)
2025/02/11 13:15:40 I - EARLY STOPPING: Too small or even positive TEST loss change (best=-9.94e-05 / iter, last=+0.00e+00/iter, threshold = -1.00e-04/iter) within last 200 iterations. Stopping
Current function value: 0.000229
Iterations: 1000
Function evaluations: 1028
Gradient evaluations: 1028
Fitting took 1767.17 seconds
Current function value: 0.000065
Iterations: 1000
Function evaluations: 1023
Gradient evaluations: 1023
Fitting took 1998.61 seconds
Current function value: 0.000044
Iterations: 1000
Function evaluations: 1024
Gradient evaluations: 1024
Fitting took 3360.17 seconds
Current function value: 0.000031
Iterations: 1000
Function evaluations: 1010
Gradient evaluations: 1010
Fitting took 2765.05 seconds
Current function value: 0.000024
Iterations: 1000
Function evaluations: 1013
Gradient evaluations: 1013
Traceback (most recent call last):
File "/cmmc/ptmp/hgaafer/mambaforge/bin/pacemaker", line 401, in <module>
main(sys.argv[1:])
File "/cmmc/ptmp/hgaafer/mambaforge/bin/pacemaker", line 248, in main
general_fit.fit()
File "/cmmc/ptmp/hgaafer/mambaforge/lib/python3.11/site-packages/pyace/generalfit.py", line 481, in fit
self.target_bbasisconfig = self.ladder_fitting(self.initial_bbasisconfig, self.target_bbasisconfig)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/cmmc/ptmp/hgaafer/mambaforge/lib/python3.11/site-packages/pyace/generalfit.py", line 509, in ladder_fitting
current_bbasisconfig = self.cycle_fitting(current_bbasisconfig)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/cmmc/ptmp/hgaafer/mambaforge/lib/python3.11/site-packages/pyace/generalfit.py", line 564, in cycle_fitting
current_bbasisconfig = self.fit_backend.fit(
^^^^^^^^^^^^^^^^^^^^^
File "/cmmc/ptmp/hgaafer/mambaforge/lib/python3.11/site-packages/pyace/fitadapter.py", line 129, in fit
raise e
File "/cmmc/ptmp/hgaafer/mambaforge/lib/python3.11/site-packages/pyace/fitadapter.py", line 96, in fit
fit_res = self.run_tensorpot_fit(bbasisconfig, dataframe, loss_spec, fit_config,
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/cmmc/ptmp/hgaafer/mambaforge/lib/python3.11/site-packages/pyace/fitadapter.py", line 236, in run_tensorpot_fit
self.fitter.fit(dataframe, test_df=test_dataframe, niter=fit_config[FIT_NITER_KW],
File "/cmmc/ptmp/hgaafer/mambaforge/lib/python3.11/site-packages/tensorpotential/fit.py", line 125, in fit
self.process_test_metric()
File "/cmmc/ptmp/hgaafer/mambaforge/lib/python3.11/site-packages/tensorpotential/fit.py", line 318, in process_test_metric
self.test_metric_callback(curr_test_metrics_data)
File "/cmmc/ptmp/hgaafer/mambaforge/lib/python3.11/site-packages/pyace/generalfit.py", line 410, in test_metric_callback
self.detect_early_stopping(mode='test')
File "/cmmc/ptmp/hgaafer/mambaforge/lib/python3.11/site-packages/pyace/generalfit.py", line 465, in detect_early_stopping
raise TestLossChangeTooSmallException(msg)
pyace.generalfit.TestLossChangeTooSmallException: EARLY STOPPING: Too small or even positive TEST loss change (best=-9.94e-05 / iter, last=+0.00e+00/iter, threshold = -1.00e-04/iter) within last 200 iterations. Stopping
Exception: Potential file output_potential.yaml doesn't existsLoading B-basis from 'output_potential.yaml'
Traceback (most recent call last):
File "/cmmc/ptmp/hgaafer/mambaforge/bin/pace_yaml2yace", line 28, in <module>
bbasis = ACEBBasisSet(input_yaml_filename)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
ValueError: Potential file output_potential.yaml doesn't exists

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