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eOn Client
VERSION: rUnversioned directory
BUILD DATE: Sat Feb 27 03:15:55 AM GMT 2021

Hostname: hzx380arch
OS: Linux
Arch: x86_64
PID: 54872
DIR: /home/haozeke/Git/Github/EONgit/client/gtests/data/ams_dimer/ally_vinyl_ether_re/PM3/Dimer

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: 0.01
* [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 3.130732 eV.
[Dimer]       Step   Step Size      Delta E            ||Force||   Curvature    Torque    Angle   Rots
[Dimer]          1   0.1984460       2.6520          1.66334e+01    -31.6294    11.128    7.955     10
[Dimer]          2   0.2083153       0.9614          1.07125e+01    -15.4718     6.473    2.735      4
[Dimer]          3   0.0981425       0.5729          5.63240e+00     -5.9634     3.532    1.521      7
[Dimer]          4   0.1909948       0.4354          5.77461e+00     -6.1914     7.404    4.172      1
[Dimer]          5   0.1583288       0.3585          4.24447e+00     -8.5985     6.840    4.964      1
[Dimer]          6   0.0644881       0.2281          2.18799e+00    -21.7799     4.413    1.469      4
[Dimer]          7   0.0669326       0.1650          2.19364e+00    -22.1303     3.178    3.993      0
[Dimer]          8   0.0651594       0.1188          1.85358e+00    -26.0020     3.844    1.912      0
[Dimer]          9   0.0585956       0.0851          1.42447e+00    -22.4984     5.095    2.849      1
[Dimer]         10   0.0575983       0.0580          1.28231e+00    -24.4196     3.194    2.440      0
[Dimer]         11   0.0489801       0.0427          1.12445e+00    -27.1163     4.359    4.567      0
[Dimer]         12   0.0266978       0.0345          8.05287e-01    -31.6243     5.964    4.579      4
[Dimer]         13   0.0393570       0.0231          6.93612e-01    -35.8600     7.457    3.327      1
[Dimer]         14   0.0378795       0.0154          7.19247e-01    -39.3019     3.880    2.666      0
[Dimer]         15   0.0259805       0.0111          4.48749e-01    -38.2039     3.894    2.910      0
[Dimer]         16   0.0177231       0.0084          4.81675e-01    -37.3447     3.945    3.015      0
[Dimer]         17   0.0165639     NORMAL TERMINATION
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  0.0066          3.35783e-01    -36.5805     3.880    3.028      0
[Dimer]         18   0.0125523       0.0052          3.12691e-01    -36.5166     4.170    3.257      0
[Dimer]         19   0.0139990       0.0037          3.35012e-01    -37.7225     4.034    3.052      0
[Dimer]         20   0.0156185       0.0024          1.97808e-01    -38.7132     4.136    3.049      0
[Dimer]         21   0.0089685       0.0021          1.62566e-01    -38.1230     4.318    3.231      0
[Dimer]         22   0.0107106       0.0017          2.08728e-01    -37.9134     4.323    3.252      0
[Dimer]         23   0.0084154       0.0013          1.66592e-01    -37.9198     4.605    3.462      0
[Dimer]         24   0.0066586       0.0010          1.36562e-01    -37.4661     4.498    3.423      0
[Dimer]         25   0.0052228       0.0008          8.88391e-02    -38.2696     4.439    3.308      0
[Dimer]         26   0.0046532       0.0005          9.72693e-02    -38.2662     4.471    3.332      0
[Dimer]         27   0.0032436       0.0005          6.14741e-02    -38.7110     4.508    3.321      0
[Dimer]         28   0.0025386       0.0005          4.82145e-02    -39.0189     4.488    3.281      0
[Dimer]         29   0.0015476       0.0005          3.46865e-02    -38.5524     4.435    3.281      0
[Dimer]         30   0.0013412       0.0004          3.78546e-02    -38.6410     4.512    3.330      0
[Dimer]         31   0.0011280       0.0004          2.30723e-02    -39.0345     4.516    3.300      0
[Dimer]         32   0.0009115       0.0004          2.27494e-02    -39.2543     4.493    3.265      0
[Dimer]         33   0.0013142       0.0004          2.39922e-02    -39.0408     4.528    3.308      0
[Dimer]         34   0.0008012       0.0004          2.04087e-02    -38.6828     4.560    3.361      0
[Dimer]         35   0.0007097       0.0004          1.82110e-02    -38.4912     4.475    3.315      0
[Dimer]         36   0.0009720       0.0004          1.87033e-02    -38.8553     4.512    3.312      0
[Dimer]         37   0.0010451       0.0004          1.71116e-02    -38.8449     4.560    3.347      0
[Dimer]         38   0.0008534       0.0004          1.31284e-02    -38.0562     4.435    3.323      0
[Dimer]         39   0.0008615       0.0004          1.52380e-02    -38.4466     4.474    3.319      0
[Dimer]         40   0.0008161       0.0004          1.91442e-02    -38.6201     4.504    3.326      0
[Dimer]         41   0.0022215       0.0004          2.16993e-02    -38.4183     4.568    3.390      0
[Dimer]         42   0.0027547       0.0004          3.04998e-02    -38.6909     4.573    3.370      0
[Dimer]         43   0.0025688       0.0004          2.30518e-02    -38.4850     4.588    3.399      0
[Dimer]         44   0.0027069       0.0005          2.80088e-02    -38.5594     4.464    3.302      0
[Dimer]         45   0.0031832       0.0005          3.45791e-02    -38.9941     4.604    3.367      0
[Dimer]         46   0.0028107       0.0005          2.59742e-02    -38.3805     4.445    3.303      0
[Dimer]         47   0.0017155       0.0005          2.84737e-02    -38.8658     4.626    3.394      0
[Dimer]         48   0.0015653       0.0005          2.64768e-02    -39.0274     4.589    3.353      0
[Dimer]         49   0.0021477       0.0005          2.18619e-02    -38.6937     4.597    3.388      0
[Dimer]         50   0.0014676       0.0005          2.76902e-02    -38.1030     4.443    3.326      0
[Dimer]         51   0.0024101       0.0005          2.74567e-02    -38.7340     4.535    3.339      0
[Dimer]         52   0.0020515       0.0005          2.65144e-02    -38.8671     4.545    3.335      0
[Dimer]         53   0.0020415       0.0005          2.79799e-02    -38.8875     4.565    3.348      0
[Dimer]         54   0.0025814       0.0006          2.28942e-02    -39.0301     4.667    3.410      0
[Dimer]         55   0.0012581       0.0006          1.90329e-02    -38.9173     4.619    3.384      0
[Dimer]         56   0.0011220       0.0006          1.89327e-02    -38.9569     4.588    3.358      0
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     57   0.0015620       0.0006          1.97977e-02    -39.2916     4.633    3.362      0
[Dimer]         58   0.0020456       0.0006          2.68397e-02    -38.4736     4.543    3.367      0
[Dimer]         59   0.0022027       0.0006          1.70678e-02    -38.9313     4.612    3.378      0
[Dimer]         60   0.0017873       0.0006          1.74430e-02    -39.3558     4.639    3.361      0
[Dimer]         61   0.0010018       0.0006          1.75755e-02    -37.5125     4.496    3.417      0
[Dimer]         62   0.0017852       0.0006          1.80205e-02    -38.4324     4.441    3.295      0
[Dimer]         63   0.0009145       0.0006          1.49408e-02    -38.7919     4.585    3.371      0
[Dimer]         64   0.0007849       0.0007          1.36194e-02    -38.8866     4.605    3.377      0
[Dimer]         65   0.0011372       0.0006          1.91887e-02    -38.8948     4.584    3.361      0
[Dimer]         66   0.0010217       0.0007          2.00885e-02    -38.5409     4.496    3.327      0
[Dimer]         67   0.0010989       0.0007          1.88248e-02    -39.0694     4.666    3.405      0
[Dimer]         68   0.0006783       0.0007          1.38189e-02    -38.5343     4.542    3.361      0
[Dimer]         69   0.0006663       0.0007          1.18459e-02    -38.3873     4.594    3.412      0
[Dimer]         70   0.0007741       0.0006          1.42617e-02    -38.8059     4.568    3.357      0
[Dimer]         71   0.0007566       0.0006          9.87505e-03    -38.7024     4.647    3.423      0
[Saddle Search] Final status: Success
timing information:
real     66.388 seconds
user     11.216 seconds
sys       1.383 seconds
