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eOn Client
VERSION: rUnversioned directory
BUILD DATE: Sat Feb 27 03:50:43 AM GMT 2021

Hostname: hzx380arch
OS: Linux
Arch: x86_64
PID: 728393
DIR: /home/haozeke/Git/Github/EONgit/client/gtests/data/ams_dimer/ally_vinyl_ether_re/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 -83.600938 eV.
[Dimer]       Step   Step Size      Delta E            ||Force||   Curvature    Torque    Angle   Rots
[Dimer]          1   0.2073984       2.7785          1.62110e+01    -35.0660    13.961    5.868     10
[Dimer]          2   0.2709370       0.7556          1.15642e+01    -17.3843     2.937    4.603      4
[Dimer]          3   0.0997859       0.2143          5.53353e+00     -8.8714     4.579    3.669      5
[Dimer]          4   0.1071656      -0.0458          4.01806e+00     -9.2201     6.212    3.946      1
[Dimer]          5   0.2314308      -0.3601          2.96925e+00     -9.8951     5.144    2.877      1
[Dimer]          6   0.0977450      -0.4616          2.36003e+00     -9.0695     6.540    4.726      1
[Dimer]          7   0.1080269      -0.5465          2.24708e+00     -8.7791     3.655    4.988      1
[Dimer]          8   0.0776576      -0.6002          1.88113e+00     -8.5088     1.707    4.054      1
[Dimer]          9   0.0841397      -0.6499          1.32053e+00     -7.9517     1.783    1.764      1
[Dimer]         10   0.0946044      -0.6888          1.35016e+00     -7.6965     1.607    3.326      1
[Dimer]         11   0.1366677      -0.7350          1.42991e+00     -7.3924     1.889    4.742      0
[Dimer]         12   0.1076373      -0.7675          1.34676e+00     -6.6980     2.543    1.963      1
[Dimer]         13   0.1532553      -0.8062          9.66593e-01     -6.0966     2.495    3.258      1
[Dimer]         14   0.0452135      -0.8145          1.00266e+00     -4.6595     3.515    2.548      1
[Dimer]         15   0.0526217      -0.8238          5.46548e-01     -4.4380     1.919    4.722      1
[Dimer]         16   0.0267212      -0.8264          6.05627e-01     -4.3799     2.048    4.333      1
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