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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: 29443
DIR: /scratch/nodespecific/int1/rgoswami/myRuns/OP3_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: 0.02
* [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: true
* [GPR Dimer] start_dropout_at: 10
* [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 0.247694 eV.
[Dimer]       Step   Step Size      Delta E            ||Force||   Curvature    Torque    Angle   Rots
[Dimer]          1   0.2279213       2.7292          1.58282e+01    -26.8054    11.638   12.306     10
[Dimer]          2   0.2789269       0.9720          1.14595e+01    -15.7574     2.868    2.652      5
[Dimer]          3   0.1372620       0.4900          6.20985e+00    -10.6938     6.700    2.984      4
[Dimer]          4   0.0922245       0.2413          3.41505e+00    -12.7140     6.584    2.626      1
[Dimer]          5   0.0519825       0.1829          2.17917e+00    -12.0688     7.824    3.744      1
[Dimer]          6   0.1206746       0.1044          1.95960e+00    -12.3470     4.632    2.521      2
[Dimer]          7   0.0548699       0.0663          1.33128e+00     -9.9021     4.478    2.731      1
[Dimer]          8   0.0415437       0.0478          1.06313e+00     -8.1453     5.030    3.091      1
[Dimer]          9   0.0292180       0.0374          9.50005e-01     -8.1190     3.289    2.242      1
[Dimer]         10   0.0418126       0.0270          7.33836e-01     -7.6206     3.946    2.071      2
[Dimer]         11   0.0323529       0.0215          7.00077e-01     -7.4786     1.449    3.495      1
[Dimer]         12   0.0255531       0.0173          5.82579e-01     -8.9123     5.412    2.949      1
[Dimer]         13   0.0200254       0.0136          4.42001e-01     -8.9657     1.739    0.436      1
[Dimer]         14   0.0220224       0.0099          4.85360e-01     -8.4500     1.884    1.241      1
[Dimer]         15   0.0205874       0.0067          3.12507e-01     -8.9703     1.666    1.329      0
[Dimer]         16   0.0198416       0.0NORMAL TERMINATION
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049          3.10973e-01     -9.1929     1.702    1.199      1
[Dimer]         17   0.0100490       0.0045          2.75329e-01    -10.0176     1.266    3.109      0
[Dimer]         18   0.0207156       0.0039          2.97637e-01     -9.9391     1.101    3.161      0
[Dimer]         19   0.0229531       0.0026          2.98383e-01     -9.7368     1.321    3.864      0
[Dimer]         20   0.0154579       0.0015          1.99954e-01     -8.8437     2.097    0.829      1
[Dimer]         21   0.0093203       0.0010          2.09350e-01     -9.1422     0.916    2.619      0
[Dimer]         22   0.0131208       0.0006          1.97789e-01     -8.5648     0.827    2.433      0
[Dimer]         23   0.0106878       0.0004          1.55198e-01     -8.5564     0.702    2.345      0
[Dimer]         24   0.0075318       0.0001          1.11453e-01     -9.0008     1.123    3.555      0
[Dimer]         25   0.0032888      -0.0000          7.12631e-02     -8.9652     0.959    3.053      0
[Dimer]         26   0.0035555      -0.0001          8.86345e-02     -8.8106     0.907    2.938      0
[Dimer]         27   0.0033642      -0.0002          6.03728e-02     -9.1128     1.132    3.541      0
[Dimer]         28   0.0036904      -0.0004          5.10928e-02     -9.3167     1.157    3.540      0
[Dimer]         29   0.0020207      -0.0004          5.45120e-02     -9.2353     1.225    3.779      0
[Dimer]         30   0.0038080      -0.0004          6.21695e-02     -9.1991     1.186    3.673      0
[Dimer]         31   0.0031333      -0.0005          4.85378e-02     -9.2698     1.241    3.814      0
[Dimer]         32   0.0047892      -0.0005          5.72150e-02     -9.1127     1.151    3.600      0
[Dimer]         33   0.0029043      -0.0005          4.69878e-02     -8.8855     1.155    3.702      0
[Dimer]         34   0.0036506      -0.0005          5.93761e-02     -8.9522     1.193    3.797      0
[Dimer]         35   0.0063266      -0.0005          6.09725e-02     -8.8485     1.209    3.889      0
[Dimer]         36   0.0049130      -0.0004          5.24896e-02     -8.7390     1.236    4.026      0
[Dimer]         37   0.0041769      -0.0004          5.06289e-02     -9.0221     1.422    4.479      0
[Dimer]         38   0.0032979      -0.0005          5.19089e-02     -8.3778     1.375    4.661      0
[Dimer]         39   0.0061744      -0.0005          5.29428e-02     -8.7850     1.181    3.829      0
[Dimer]         40   0.0036016      -0.0005          4.23948e-02     -8.5591     1.336    4.437      0
[Dimer]         41   0.0025606      -0.0005          4.06338e-02     -8.4749     1.340    4.492      0
[Dimer]         42   0.0030710      -0.0005          3.97450e-02     -8.8650     1.266    4.064      0
[Dimer]         43   0.0035251      -0.0005          3.94354e-02     -8.8626     1.345    4.316      0
[Dimer]         44   0.0022025      -0.0005          3.61698e-02     -8.5392     1.471    4.887      0
[Dimer]         45   0.0017108      -0.0005          2.27516e-02     -8.9597     1.237    3.932      0
[Dimer]         46   0.0005695      -0.0005          1.98475e-02     -8.8845     1.250    4.004      0
[Saddle Search] Final status: Success
timing information:
real     59.419 seconds
user      0.374 seconds
sys       0.367 seconds
