NORMAL TERMINATION
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Outer rotational iteration: 0
optimize time: 2.33943s
 Inner rotational iteration: 0
 Inner rotational iteration: 1
 Inner rotational iteration: 2
 Inner rotational iteration: 3
 Inner rotational iteration: 4
 Inner rotational iteration: 5
 Inner rotational iteration: 6
 Inner rotational iteration: 7
 Inner rotational iteration: 8
 Inner rotational iteration: 9
 Inner rotational iteration: 10
 Inner rotational iteration: 11
 Inner rotational iteration: 12
 Inner rotational iteration: 13
NORMAL TERMINATION
Outer rotational iteration: 1
optimize time: 4.42777s
 Inner rotational iteration: 0
 Inner rotational iteration: 1
 Inner rotational iteration: 2
 Inner rotational iteration: 3
 Inner rotational iteration: 4
 Inner rotational iteration: 5
 Inner rotational iteration: 6
 Inner rotational iteration: 7
 Inner rotational iteration: 8
 Inner rotational iteration: 9
 Inner rotational iteration: 10
 Inner rotational iteration: 11
 Inner rotational iteration: 12
 Inner rotational iteration: 13
 Inner rotational iteration: 14
 Inner rotational iteration: 15
 Inner rotational iteration: 16
NORMAL TERMINATION
Outer rotational iteration: 2
optimize time: 7.9247s
 Inner rotational iteration: 0
 Inner rotational iteration: 1
 Inner rotational iteration: 2
 Inner rotational iteration: 3
 Inner rotational iteration: 4
 Inner rotational iteration: 5
 Inner rotational iteration: 6
 Inner rotational iteration: 7
 Inner rotational iteration: 8
 Inner rotational iteration: 9
 Inner rotational iteration: 10
 Inner rotational iteration: 11
 Inner rotational iteration: 12
 Inner rotational iteration: 13
NORMAL TERMINATION
Outer rotational iteration: 3
optimize time: 9.92154s
 Inner rotational iteration: 0
 Inner rotational iteration: 1
 Inner rotational iteration: 2
 Inner rotational iteration: 3
 Inner rotational iteration: 4
 Inner rotational iteration: 5
 Inner rotational iteration: 6
 Inner rotational iteration: 7
 Inner rotational iteration: 8
 Inner rotational iteration: 9
 Inner rotational iteration: 10
 Inner rotational iteration: 11
 Inner rotational iteration: 12
 Inner rotational iteration: 13
NORMAL TERMINATION
Outer rotational iteration: 4
optimize time: 14.2938s
 Inner rotational iteration: 0
 Inner rotational iteration: 1
 Inner rotational iteration: 2
 Inner rotational iteration: 3
 Inner rotational iteration: 4
 Inner rotational iteration: 5
 Inner rotational iteration: 6
 Inner rotational iteration: 7
 Inner rotational iteration: 8
 Inner rotational iteration: 9
 Inner rotational iteration: 10
 Inner rotational iteration: 11
 Inner rotational iteration: 12
 Inner rotational iteration: 13
NORMAL TERMINATION
Outer rotational iteration: 5
Rotated the initial dimer in 6 outer iterations (total number of image evaluations: 7).
WARNING: Maximum number of iterations 5 was reached during the initial rotations.
Outer relaxation iteration: 0
optimize time: 20.5408s
Started relaxation phase from the initial location.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
Terminated due to R_obs is empty
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
Terminated due to R_obs is empty
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
Terminated due to R_obs is empty
 Inner relaxation iteration: 4
Stopped relaxation phase: converged after 5 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 1
optimize time: 9.58532s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
Terminated due to R_obs is empty
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 5
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 6
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 7
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 8
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 9
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
Terminated due to R_obs is empty
 Inner relaxation iteration: 10
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 11
Stopped relaxation phase: converged after 12 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 2
optimize time: 12.0309s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
Terminated due to R_obs is empty
 Inner relaxation iteration: 4
Stopped relaxation phase: converged after 5 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 3
optimize time: 12.419s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
Terminated due to R_obs is empty
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 5
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 6
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 7
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 8
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 9
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 10
Stopped relaxation phase: converged after 11 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 4
optimize time: 11.9653s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
Terminated due to R_obs is empty
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 5
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 6
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 7
Stopped relaxation phase: converged after 8 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 5
optimize time: 14.2054s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 5
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 6
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 7
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 8
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 9
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 10
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 11
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 12
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 13
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 14
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 15
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 16
Stopped relaxation phase: converged after 17 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 6
optimize time: 18.8733s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 5
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 6
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 7
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 8
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 9
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 10
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 11
Stopped relaxation phase: converged after 12 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 7
optimize time: 3.87421s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 5
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 6
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 7
Stopped relaxation phase: converged after 8 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 8
optimize time: 10.3512s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 5
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 6
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 7
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 8
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 9
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 10
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 11
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 12
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 13
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 14
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 15
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 16
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 17
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 18
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 19
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 20
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 21
Stopped relaxation phase: converged after 22 inner iterations.
NORMAL TERMINATION
Final convergence obtained after 9 relaxation phases (total number of image evaluations: 16).
Elapsed time: 189.697s

10.4924 12.4519 12.9021 9.75628 12.1592 10.6534 13.5887 12.9746 11.5702 12.529 13.446 10.8106 13.7819 11.5824 11.707 12.9409 10.7005 11.0849 14.1472 13.6495 12.2291 12.2625 14.5028 10.8845 12.365 13.0594 9.7956 12.9061 9.65746 11.392 14.4892 11.2306 12.4677 12.5107 10.8687 10.0964 10.9254 12.166 11.536


-8.53415


0.00646377 -0.00158142 -0.0100746 -0.0125278 0.00325765 -0.00190812 -0.000955345 0.0117109 0.0113786 0.00603839 -0.00214198 -0.013851 -0.00374736 -0.0101745 0.00523258 0.00331675 -0.00265288 -0.00285207 0.00301296 -0.00127722 -0.00572462 -0.0069473 0.00529781 -0.00325956 -0.000269519 -0.00255845 0.0148247 -0.0023586 0.00312334 -0.00734462 0.00315574 -0.00185596 -0.00266757 0.0051198 -0.00389701 0.00822074 -0.000301477 0.00274968 0.00802556

NORMAL TERMINATION
eOn Client
VERSION: rUnversioned directory
BUILD DATE: Sun Feb 28 00:04:12 CET 2021

Hostname: int1.bullx
OS: Linux
Arch: x86_64
PID: 28160
DIR: /scratch/nodespecific/int1/rgoswami/myRuns/OP3_PM3/noPrune

Loading parameter file config.ini
* [Main] job: saddle_search
* [Main] temperature: 300
* [Main] random_seed: 706253457
* [Potential] potential: ams
* [AMS] engine: MOPAC
* [AMS] model: PM3
* [Optimizer] converged_force: 0.02
* [Optimizer] max_iterations: 1000
* [GPR Dimer] finite_angle: 0.05
* [GPR Dimer] converged_angle: 0.0873
* [GPR Dimer] relaxation_converged_angle: 0.02
* [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: 20.0
* [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: 0.02
* [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: 66
* [GPR Dimer] opt_max_iterations: 400
* [GPR Dimer] opt_tol_sol: 0.01
* [GPR Dimer] opt_lambda_limit: 1e17
* [GPR Dimer] opt_lambda_init: 100
* [GPR Dimer] report_level: 0
* [GPR Dimer] debug_level: 0
* [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: 100000
* [GPR Dimer] ndropout_vals: 4
* [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 0.247694 eV.
================= Using the GP Dimer Library =================
Current Max is 24.7652
Current Max is 5.897
Current Max is 9.31562
Current Max is 2.62735
Current Max is 1.21437
Current Max is 0.300535
Current Max is 0.325918
Current Max is 0.184482
Current Max is 0.0327223
[Saddle Search] Final status: Success
timing information:
real    190.316 seconds
user    182.481 seconds
sys       1.701 seconds
