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

Hostname: int1.bullx
OS: Linux
Arch: x86_64
PID: 22347
DIR: /scratch/nodespecific/int1/rgoswami/myRuns/OP2_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
* [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: 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   0.0975403       0.5745          5.62148e+00     -5.9404     3.690    3.946      6
[Dimer]          4   0.1930987       0.4599          6.17521e+00     -6.1793     5.929    2.498      1
[Dimer]          5   0.1541977       0.4032          4.78762e+00     -8.4999     4.519    3.899      2
[Dimer]          6   0.0714628       0.2361          2.10581e+00    -19.4896     3.832    2.519      4
[Dimer]          7   0.0748855       0.1647          2.38247e+00    -22.8065     5.164    1.934      1
[Dimer]          8   0.0640805       0.1205          2.02704e+00    -26.1047     6.207    4.196      1
[Dimer]          9   0.0636899       0.0858          1.58834e+00    -25.8166     5.899    4.180      0
[Dimer]         10   0.0545142       0.0599          1.24941e+00    -27.5407     5.528    2.061      1
[Dimer]         11   0.0397921       0.0437          1.08934e+00    -30.1217     3.911    2.805      0
[Dimer]         12   0.0323080       0.0329          7.56810e-01    -31.1199     4.001    3.663      0
[Dimer]         13   0.0393704       0.0225          7.25739e-01    -35.2247     7.130    2.932      1
[Dimer]         14   0.0333605       0.0153          8.32348e-01    -38.2009     4.272    3.169      0
[Dimer]         15   0.0295452       0.0107          5.21524e-01    -38.7272     4.839    3.561      0
[Dimer]         16   0.0158259     NORMAL TERMINATION
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  0.0088          4.17719e-01    -37.7002     4.581    3.464      0
[Dimer]         17   0.0161358       0.0067          3.65494e-01    -37.0442     4.230    3.257      0
[Dimer]         18   0.0128267       0.0053          3.18992e-01    -36.8301     4.190    3.246      0
[Dimer]         19   0.0145445       0.0039          2.99547e-01    -36.3747     4.290    3.363      0
[Dimer]         20   0.0136470       0.0026          2.49895e-01    -38.3361     4.789    3.560      0
[Dimer]         21   0.0069886       0.0021          1.77682e-01    -38.4146     4.916    3.646      0
[Dimer]         22   0.0088444       0.0018          2.03795e-01    -38.6328     5.039    3.716      0
[Dimer]         23   0.0102552       0.0015          1.50688e-01    -38.5189     5.001    3.698      0
[Dimer]         24   0.0067741       0.0011          1.41173e-01    -36.9510     4.766    3.674      0
[Dimer]         25   0.0056691       0.0009          1.15394e-01    -37.4338     4.825    3.673      0
[Dimer]         26   0.0050085       0.0007          9.33342e-02    -38.3602     5.086    3.777      0
[Dimer]         27   0.0042443       0.0006          1.03748e-01    -38.0808     5.004    3.743      0
[Dimer]         28   0.0044616       0.0005          5.10001e-02    -38.7508     5.207    3.826      0
[Dimer]         29   0.0015530       0.0005          4.29693e-02    -38.9084     5.315    3.890      0
[Dimer]         30   0.0012525       0.0005          3.80001e-02    -38.9163     5.300    3.877      0
[Dimer]         31   0.0012059       0.0004          3.15334e-02    -38.9266     5.328    3.897      0
[Dimer]         32   0.0011506       0.0004          2.47554e-02    -38.8454     5.342    3.915      0
[Dimer]         33   0.0008130       0.0004          2.06523e-02    -38.6269     5.262    3.879      0
[Dimer]         34   0.0011845       0.0004          2.07023e-02    -38.8701     5.343    3.913      0
[Dimer]         35   0.0010105       0.0004          1.92844e-02    -39.2121     5.460    3.964      0
[Dimer]         36   0.0007376       0.0004          1.68445e-02    -39.0146     5.404    3.943      0
[Dimer]         37   0.0008672       0.0004          1.71513e-02    -38.2908     5.123    3.810      0
[Dimer]         38   0.0008425       0.0004          1.90103e-02    -38.5675     5.247    3.874      0
[Dimer]         39   0.0008368       0.0004          1.44039e-02    -38.4986     5.200    3.846      0
[Dimer]         40   0.0007097       0.0004          1.86482e-02    -38.6648     5.245    3.863      0
[Dimer]         41   0.0009847       0.0004          1.71292e-02    -38.5674     5.187    3.830      0
[Dimer]         42   0.0011831       0.0004          2.43741e-02    -38.4507     5.155    3.818      0
[Dimer]         43   0.0022801       0.0004          2.33464e-02    -38.7327     5.278    3.880      0
[Dimer]         44   0.0013029       0.0005          2.26406e-02    -38.2604     5.069    3.774      0
[Dimer]         45   0.0020269       0.0005          2.70043e-02    -38.3570     5.126    3.806      0
[Dimer]         46   0.0018416       0.0004          2.15411e-02    -37.4833     4.888    3.715      0
[Dimer]         47   0.0014279       0.0004          1.97843e-02    -38.3474     5.099    3.787      0
[Dimer]         48   0.0018821       0.0005          2.68871e-02    -38.4392     5.175    3.834      0
[Dimer]         49   0.0019060       0.0005          1.93299e-02    -38.8003     5.298    3.887      0
[Dimer]         50   0.0018671       0.0005          2.64768e-02    -38.1196     5.061    3.782      0
[Dimer]         51   0.0027900       0.0005          2.75013e-02    -38.5730     5.184    3.827      0
[Dimer]         52   0.0029850       0.0005          2.56453e-02    -38.5051     5.183    3.833      0
[Dimer]         53   0.0023083       0.0005          3.14402e-02    -38.8484     5.286    3.874      0
[Dimer]         54   0.0025003       0.0005          2.12908e-02    -38.3407     5.114    3.798      0
[Dimer]         55   0.0015400       0.0006          1.99031e-02    -38.7326     5.278    3.880      0
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     56   0.0017484       0.0006          2.03844e-02    -38.5162     5.237    3.871      0
[Dimer]         57   0.0013461       0.0006          1.99908e-02    -38.6045     5.216    3.847      0
[Dimer]         58   0.0016836       0.0006          2.05675e-02    -38.3373     5.186    3.852      0
[Dimer]         59   0.0015433       0.0006          2.07134e-02    -38.5985     5.220    3.851      0
[Dimer]         60   0.0012221       0.0006          1.95939e-02    -38.9759     5.399    3.943      0
[Dimer]         61   0.0010545       0.0006          1.74986e-02    -38.4647     5.199    3.849      0
[Dimer]         62   0.0007232       0.0006          1.55089e-02    -38.8229     5.350    3.923      0
[Dimer]         63   0.0006062       0.0006          1.32146e-02    -38.9415     5.381    3.934      0
[Dimer]         64   0.0005633       0.0006          1.33494e-02    -38.6361     5.271    3.884      0
[Dimer]         65   0.0006031       0.0006          1.59882e-02    -38.3834     5.154    3.824      0
[Dimer]         66   0.0002267       0.0006          1.03610e-02    -38.3275     5.124    3.807      0
[Dimer]         67   0.0002150       0.0006          9.12664e-03    -38.5460     5.238    3.869      0
[Saddle Search] Final status: Success
timing information:
real    174.993 seconds
user      0.676 seconds
sys       0.399 seconds
