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eOn Client
VERSION: rUnversioned directory
BUILD DATE: Fri Feb 26 02:25:58 PM GMT 2021

Hostname: hzx380arch
OS: Linux
Arch: x86_64
PID: 732277
DIR: /home/haozeke/Git/Github/EONgit/client/gtests/data/ams_dimer/sulfolene/B3LYP_DZ/Dimer

Loading parameter file config.ini
* [Main] job: saddle_search
* [Main] temperature: 300
* [Main] random_seed: 706253457
* [Potential] potential: ams
* [AMS] engine: ADF
* [AMS] xc: B3LYP
* [Optimizer] converged_force: 0.01
* [Optimizer] max_iterations: 1000
* [GPR Dimer] finite_angle: 0.05
* [GPR Dimer] converged_angle: 0.0873
* [GPR Dimer] relaxation_converged_angle: 0.01
* [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: 0.01
* [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
* [Saddle Search] min_mode_method: dimer
* [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 -74.996234 eV.
[Dimer]       Step   Step Size      Delta E            ||Force||   Curvature    Torque    Angle   Rots
[Dimer]          1   0.2083368       3.8076          2.48541e+01    -45.5862     5.300    3.314      8
[Dimer]          2   0.3107703       0.0561          1.08261e+01     -6.4638     3.362    3.621      4
[Dimer]          3   0.1362404      -0.7683          4.90749e+00     -2.5625     6.386    3.422      1
[Dimer]          4   0.2647506      -1.4235          3.98093e+00     -0.5199     2.088    4.061      4
[Dimer]          5   0.0901014      -1.5531          2.57753e+00     -0.4265     4.485    2.894      1
[Dimer]          6   0.1535230      -1.6453          2.69237e+00     -0.4765     5.164    4.090      1
[Dimer]          7   0.2000000      -1.5161          3.03240e+00      0.2004     2.474    3.441      1
[Dimer]          8   0.2000000      -1.4025          3.14258e+00      0.1172     3.172    4.009      1
[Dimer]          9   0.0524529      -1.4788          1.62836e+00     -0.0003     2.947    3.939      1
[Dimer]         10   0.0630897      -1.4963          1.87007e+00     -2.3539     2.469    4.804      6
[Dimer]         11   0.0898093      -1.5039          1.68454e+00     -2.2958     1.212    2.751      1
[Dimer]         12   0.0789910      -1.5021          1.31279e+00     -2.1361     1.471    2.648      1
[Dimer]         13   0.0863542      -1.4994          1.60341e+00     -2.2926     1.821    1.923      1
[Dimer]         14   0.1180316      -1.5056          1.29716e+00     -2.0701     1.814    1.568      1
[Dimer]         15   0.0794124      -1.5108          1.06483e+00     -1.5250     1.724    2.440      1
[Dimer]         16   0.0565935      -1.5175          7.57546e-01     -1.4534     1.425    3.196      1
[Dimer]         17   0.0352438      -1.5NORMAL TERMINATION
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