Outer rotational iteration: 0

 SCG iteration: 0
 SCG iteration: 1
 SCG iteration: 2
 SCG iteration: 3
 SCG iteration: 4
 SCG iteration: 5
 SCG iteration: 6
 SCG iteration: 7
 SCG iteration: 8
 SCG iteration: 9
 SCG iteration: 10
 SCG iteration: 11
 SCG iteration: 12
 SCG iteration: 13
 SCG iteration: 14
 SCG iteration: 15
 SCG iteration: 16
 SCG iteration: 17
 SCG iteration: 18
 SCG iteration: 19
 SCG iteration: 20
 SCG iteration: 21
 SCG iteration: 22
 SCG iteration: 23
 SCG iteration: 24
 SCG iteration: 25
 SCG iteration: 26
 SCG iteration: 27
 SCG iteration: 28
 SCG iteration: 29
 SCG iteration: 30
 SCG iteration: 31
 SCG iteration: 32
 SCG iteration: 33
 SCG iteration: 34
 SCG iteration: 35
 SCG iteration: 36
 SCG iteration: 37
 SCG iteration: 38
 SCG iteration: 39
 SCG iteration: 40
 SCG iteration: 41
 SCG iteration: 42
 SCG iteration: 43
 SCG iteration: 44

optimize time: 0.0033677s
 Inner rotational iteration: 0
 Inner rotational iteration: 1
 Inner rotational iteration: 2
 Inner rotational iteration: 3
Outer rotational iteration: 1

 SCG iteration: 0
 SCG iteration: 1
 SCG iteration: 2
 SCG iteration: 3
 SCG iteration: 4
 SCG iteration: 5
 SCG iteration: 6
 SCG iteration: 7
 SCG iteration: 8
 SCG iteration: 9
 SCG iteration: 10
 SCG iteration: 11
 SCG iteration: 12
 SCG iteration: 13
 SCG iteration: 14
 SCG iteration: 15
 SCG iteration: 16
 SCG iteration: 17
 SCG iteration: 18
 SCG iteration: 19
 SCG iteration: 20
 SCG iteration: 21
 SCG iteration: 22
 SCG iteration: 23
 SCG iteration: 24
 SCG iteration: 25
 SCG iteration: 26
 SCG iteration: 27
 SCG iteration: 28
 SCG iteration: 29
 SCG iteration: 30
 SCG iteration: 31
 SCG iteration: 32
 SCG iteration: 33
 SCG iteration: 34
 SCG iteration: 35
 SCG iteration: 36
 SCG iteration: 37
 SCG iteration: 38
 SCG iteration: 39
 SCG iteration: 40
 SCG iteration: 41
 SCG iteration: 42
 SCG iteration: 43
 SCG iteration: 44
 SCG iteration: 45
 SCG iteration: 46
 SCG iteration: 47

optimize time: 0.00523785s
 Inner rotational iteration: 0
 Inner rotational iteration: 1
Rotated the initial dimer in 2 outer iterations (total number of image evaluations: 3.
Outer relaxation iteration: 0

 SCG iteration: 0
 SCG iteration: 1
 SCG iteration: 2
 SCG iteration: 3
 SCG iteration: 4
 SCG iteration: 5
 SCG iteration: 6
 SCG iteration: 7
 SCG iteration: 8
 SCG iteration: 9
 SCG iteration: 10
 SCG iteration: 11
 SCG iteration: 12
 SCG iteration: 13
 SCG iteration: 14
 SCG iteration: 15
 SCG iteration: 16
 SCG iteration: 17
 SCG iteration: 18
 SCG iteration: 19
 SCG iteration: 20
 SCG iteration: 21
 SCG iteration: 22
 SCG iteration: 23
 SCG iteration: 24
 SCG iteration: 25
 SCG iteration: 26
 SCG iteration: 27
 SCG iteration: 28
 SCG iteration: 29
 SCG iteration: 30
 SCG iteration: 31
 SCG iteration: 32
 SCG iteration: 33
 SCG iteration: 34
 SCG iteration: 35
 SCG iteration: 36
 SCG iteration: 37
 SCG iteration: 38
 SCG iteration: 39
 SCG iteration: 40
 SCG iteration: 41
 SCG iteration: 42
 SCG iteration: 43
 SCG iteration: 44
 SCG iteration: 45
 SCG iteration: 46
 SCG iteration: 47

optimize time: 0.00486193s
Started relaxation phase from the initial location.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
Terminated due to R_obs is empty
Frozen:: 9 active, 996 inactive
Moving:: 3 Total:: 1008
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
Terminated due to R_obs is empty
Frozen:: 9 active, 996 inactive
Moving:: 3 Total:: 1008
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
Terminated due to R_obs is empty
Frozen:: 9 active, 996 inactive
Moving:: 3 Total:: 1008
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
Terminated due to R_obs is empty
Frozen:: 9 active, 996 inactive
Moving:: 3 Total:: 1008
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
Terminated due to R_obs is empty
Frozen:: 9 active, 996 inactive
Moving:: 3 Total:: 1008
 Inner relaxation iteration: 5
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
Frozen:: 9 active, 996 inactive
Moving:: 3 Total:: 1008
 Inner relaxation iteration: 6
  Inner rotational iteration: 0
Terminated due to R_obs is empty
Frozen:: 9 active, 996 inactive
Moving:: 3 Total:: 1008
 Inner relaxation iteration: 7
  Inner rotational iteration: 0
Terminated due to R_obs is empty
Frozen:: 9 active, 996 inactive
Moving:: 3 Total:: 1008
 Inner relaxation iteration: 8
  Inner rotational iteration: 0
Terminated due to R_obs is empty
Frozen:: 9 active, 996 inactive
Moving:: 3 Total:: 1008
 Inner relaxation iteration: 9
  Inner rotational iteration: 0
Terminated due to R_obs is empty
Frozen:: 9 active, 996 inactive
Moving:: 3 Total:: 1008
 Inner relaxation iteration: 10
  Inner rotational iteration: 0
Terminated due to R_obs is empty
Frozen:: 9 active, 996 inactive
Moving:: 3 Total:: 1008
 Inner relaxation iteration: 11
  Inner rotational iteration: 0
Terminated due to R_obs is empty
Frozen:: 9 active, 996 inactive
Moving:: 3 Total:: 1008
 Inner relaxation iteration: 12
  Inner rotational iteration: 0
Terminated due to R_obs is empty
Frozen:: 9 active, 996 inactive
Moving:: 3 Total:: 1008
 Inner relaxation iteration: 13
  Inner rotational iteration: 0
Terminated due to R_obs is empty
Frozen:: 9 active, 996 inactive
Moving:: 3 Total:: 1008
 Inner relaxation iteration: 14
  Inner rotational iteration: 0
Terminated due to R_obs is empty
Frozen:: 9 active, 996 inactive
Moving:: 3 Total:: 1008
 Inner relaxation iteration: 15
  Inner rotational iteration: 0
Terminated due to R_obs is empty
Frozen:: 9 active, 996 inactive
Moving:: 3 Total:: 1008
 Inner relaxation iteration: 16
  Inner rotational iteration: 0
Terminated due to R_obs is empty
Frozen:: 9 active, 996 inactive
Moving:: 3 Total:: 1008
 Inner relaxation iteration: 17
  Inner rotational iteration: 0
Terminated due to R_obs is empty
Frozen:: 9 active, 996 inactive
Moving:: 3 Total:: 1008
 Inner relaxation iteration: 18
Stopped relaxation phase: converged after 19 inner iterations.
Outer relaxation iteration: 1

 SCG iteration: 0
 SCG iteration: 1
 SCG iteration: 2
 SCG iteration: 3
 SCG iteration: 4
 SCG iteration: 5

optimize time: 0.000950319s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
Terminated due to R_obs is empty
Frozen:: 9 active, 996 inactive
Moving:: 3 Total:: 1008
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
Terminated due to R_obs is empty
Frozen:: 9 active, 996 inactive
Moving:: 3 Total:: 1008
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
Terminated due to R_obs is empty
Frozen:: 9 active, 996 inactive
Moving:: 3 Total:: 1008
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
Terminated due to R_obs is empty
Frozen:: 9 active, 996 inactive
Moving:: 3 Total:: 1008
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
Terminated due to R_obs is empty
Frozen:: 9 active, 996 inactive
Moving:: 3 Total:: 1008
 Inner relaxation iteration: 5
  Inner rotational iteration: 0
Terminated due to R_obs is empty
Frozen:: 9 active, 996 inactive
Moving:: 3 Total:: 1008
 Inner relaxation iteration: 6
  Inner rotational iteration: 0
Terminated due to R_obs is empty
Frozen:: 9 active, 996 inactive
Moving:: 3 Total:: 1008
 Inner relaxation iteration: 7
  Inner rotational iteration: 0
Terminated due to R_obs is empty
Frozen:: 9 active, 996 inactive
Moving:: 3 Total:: 1008
 Inner relaxation iteration: 8
Stopped relaxation phase: converged after 9 inner iterations.
Outer relaxation iteration: 2

 SCG iteration: 0
 SCG iteration: 1
 SCG iteration: 2
 SCG iteration: 3
 SCG iteration: 4
 SCG iteration: 5
 SCG iteration: 6
 SCG iteration: 7
 SCG iteration: 8
 SCG iteration: 9
 SCG iteration: 10
 SCG iteration: 11
 SCG iteration: 12
 SCG iteration: 13
 SCG iteration: 14
 SCG iteration: 15
 SCG iteration: 16
 SCG iteration: 17
 SCG iteration: 18
 SCG iteration: 19
 Warning: Optimization stopped because lambda parameter reached limit. Check that the analytic gradients are correct!

optimize time: 0.00306103s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
Terminated due to R_obs is empty
Frozen:: 9 active, 996 inactive
Moving:: 3 Total:: 1008
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
Terminated due to R_obs is empty
Frozen:: 9 active, 996 inactive
Moving:: 3 Total:: 1008
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
Terminated due to R_obs is empty
Frozen:: 9 active, 996 inactive
Moving:: 3 Total:: 1008
 Inner relaxation iteration: 3
Stopped relaxation phase: converged after 4 inner iterations.
Outer relaxation iteration: 3

 SCG iteration: 0
 SCG iteration: 1
 SCG iteration: 2
 SCG iteration: 3
 SCG iteration: 4
 SCG iteration: 5
 SCG iteration: 6
 SCG iteration: 7
 SCG iteration: 8
 SCG iteration: 9
 SCG iteration: 10
 SCG iteration: 11
 SCG iteration: 12
 SCG iteration: 13
 SCG iteration: 14
 SCG iteration: 15
 SCG iteration: 16
 SCG iteration: 17
 SCG iteration: 18
 SCG iteration: 19
 Warning: Optimization stopped because lambda parameter reached limit. Check that the analytic gradients are correct!

optimize time: 0.00466842s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
Terminated due to R_obs is empty
Frozen:: 9 active, 996 inactive
Moving:: 3 Total:: 1008
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
Terminated due to R_obs is empty
Frozen:: 9 active, 996 inactive
Moving:: 3 Total:: 1008
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
Terminated due to R_obs is empty
Frozen:: 9 active, 996 inactive
Moving:: 3 Total:: 1008
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
Terminated due to R_obs is empty
Frozen:: 9 active, 996 inactive
Moving:: 3 Total:: 1008
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
Terminated due to R_obs is empty
Frozen:: 9 active, 996 inactive
Moving:: 3 Total:: 1008
 Inner relaxation iteration: 5
Stopped relaxation phase: converged after 6 inner iterations.
Outer relaxation iteration: 4

 SCG iteration: 0
 SCG iteration: 1
 SCG iteration: 2
 SCG iteration: 3
 SCG iteration: 4
 SCG iteration: 5
 SCG iteration: 6
 SCG iteration: 7
 SCG iteration: 8
 SCG iteration: 9
 SCG iteration: 10
 SCG iteration: 11
 SCG iteration: 12
 SCG iteration: 13
 SCG iteration: 14
 SCG iteration: 15
 SCG iteration: 16
 SCG iteration: 17
 SCG iteration: 18
 SCG iteration: 19
 Warning: Optimization stopped because lambda parameter reached limit. Check that the analytic gradients are correct!

optimize time: 0.00532284s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
Terminated due to R_obs is empty
Frozen:: 9 active, 996 inactive
Moving:: 3 Total:: 1008
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
Terminated due to R_obs is empty
Frozen:: 9 active, 996 inactive
Moving:: 3 Total:: 1008
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
Terminated due to R_obs is empty
Frozen:: 9 active, 996 inactive
Moving:: 3 Total:: 1008
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
Terminated due to R_obs is empty
Frozen:: 9 active, 996 inactive
Moving:: 3 Total:: 1008
 Inner relaxation iteration: 4
Stopped relaxation phase: converged after 5 inner iterations.
Outer relaxation iteration: 5

 SCG iteration: 0
 SCG iteration: 1
 SCG iteration: 2
 SCG iteration: 3
 SCG iteration: 4
 SCG iteration: 5
 SCG iteration: 6
 SCG iteration: 7
 SCG iteration: 8
 SCG iteration: 9
 SCG iteration: 10
 SCG iteration: 11
 SCG iteration: 12
 SCG iteration: 13
 SCG iteration: 14
 SCG iteration: 15
 SCG iteration: 16
 SCG iteration: 17
 SCG iteration: 18
 SCG iteration: 19
 Warning: Optimization stopped because lambda parameter reached limit. Check that the analytic gradients are correct!

optimize time: 0.00669477s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
Terminated due to R_obs is empty
Frozen:: 9 active, 996 inactive
Moving:: 3 Total:: 1008
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
Terminated due to R_obs is empty
Frozen:: 9 active, 996 inactive
Moving:: 3 Total:: 1008
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
Terminated due to R_obs is empty
Frozen:: 9 active, 996 inactive
Moving:: 3 Total:: 1008
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
Terminated due to R_obs is empty
Frozen:: 9 active, 996 inactive
Moving:: 3 Total:: 1008
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
Terminated due to R_obs is empty
Frozen:: 9 active, 996 inactive
Moving:: 3 Total:: 1008
 Inner relaxation iteration: 5
Stopped relaxation phase: converged after 6 inner iterations.
Final convergence obtained after 6 relaxation phases (total number of image evaluations: 9).
Elapsed time: 0.0556548s

8.91851 9.11848 14.6366


0.0606162


0.000393167 -0.000551341 0.000130832

eOn Client
VERSION: rUnversioned directory
BUILD DATE: Sat Feb 27 10:00:29 PM GMT 2021

Hostname: hzx380arch
OS: Linux
Arch: x86_64
PID: 3942745
DIR: /home/haozeke/Git/Github/EONgit/client/gtests/data/gpr_dimer/morse

Loading parameter file config.ini
* [Main] job: saddle_search
* [Main] temperature: 300
* [Main] random_seed: 706253457
* [Potential] potential: morse_pt
* [Optimizer] converged_force: 0.001
* [Optimizer] max_iterations: 1000
* [GPR Dimer] finite_angle: 0.05
* [GPR Dimer] converged_angle: 0.0873
* [GPR Dimer] relaxation_converged_angle: 0.1
* [GPR Dimer] max_initial_rotation_iterations: 6
* [GPR Dimer] max_relaxation_rotation_iterations: 10
* [GPR Dimer] divisor_t_dimer: 10
* [GPR Dimer] max_outer_iterations: 300
* [GPR Dimer] max_inner_iterations: 1000
* [GPR Dimer] max_midpoint_displacement: 0.5
* [GPR Dimer] rotation_opt_method: "lbfgs"
* [GPR Dimer] translation_opt_method: "lbfgs"
* [GPR Dimer] active_radius: 3.3
* [GPR Dimer] dimer_separation: 0.01
* [GPR Dimer] convex_region_step_size: 0.1
* [GPR Dimer] max_step_size: 0.1
* [GPR Dimer] force_threshold: 0.001
* [GPR Dimer] ratio_at_limit: 0.666666666667
* [GPR Dimer] nogp_initial_rotations: true
* [GPR Dimer] has_many_iterations: true
* [GPR Dimer] hyperparameter_opt_method: "scg"
* [GPR Dimer] gpr_variance: 1e-7
* [GPR Dimer] gpr_jitter_variance: 0
* [GPR Dimer] gpr_noise_variance: 1e-5
* [GPR Dimer] prior_mean: 0.0
* [GPR Dimer] prior_variance: 1.0
* [GPR Dimer] prior_degrees_of_freedom: 20
* [GPR Dimer] opt_max_iterations: 400
* [GPR Dimer] opt_tol_sol: 0.01
* [GPR Dimer] opt_lambda_limit: 1e16
* [GPR Dimer] opt_lambda_init: 100
* [GPR Dimer] report_level: 1
* [GPR Dimer] debug_level: 1
* [GPR Dimer] debug_output_directory: output
* [GPR Dimer] debug_position_basename: position
* [GPR Dimer] debug_energy_basename: energy
* [GPR Dimer] debug_gradient_basename: gradient
* [GPR Dimer] debug_midpoint_offset: 3.
* [GPR Dimer] debug_y_step: 0.1
* [GPR Dimer] debug_z_step: 0.1
* [GPR Dimer] use_dropout: false
* [GPR Dimer] start_dropout_at: 2
* [GPR Dimer] ndropout_vals: 1
* [GPR Dimer] dropout_threshold: 0.5
* [Saddle Search] min_mode_method: gprdimer
* [Saddle Search] displace_magnitude: 0.01 # Actually from the displacement.con DO NOT CHANGE
* [Saddle Search] displace_radius: 3.3
* [Saddle Search] max_energy: 10.0
Saddle point search started from reactant with energy -1462.166782 eV.
================= Using the GP Dimer Library =================

 Now we have 3 total active atoms
Current Max is 1.19502
Current Max is 1.69119
Current Max is 0.322899
Current Max is 0.0263134
Current Max is 0.0301921
Current Max is 0.00175678
[Saddle Search] Final status: Success
timing information:
real      0.063 seconds
user      0.064 seconds
sys       0.003 seconds
